A0A3Q0KIZ6_SCHMA Loading...

Integrin beta

AlphaFold DB , UniProt , Accession A0A3Q0KIZ6, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 825 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
1M42.3Very low68Low112 Ų11265.7 Ų65.755%0.55235%0.353SS*.  01380-62.7-165.4-162.800109.6V45 C430M1-V45 HydrophobicContact CE-CG2 3.76Å; M1-C430 WeakPolarHBondContact CE-SG 3.39Å
2G43.5Very low69.7Low40 Ų4061.1 Ų61.141%0.41233%0.331SS..  trans-67.6157.7-176.900000113.6R4G2-R4 PolarHBondContact O-N 3.48Å
3I45.8Very low70.8Confident181 Ų18163.8 Ų63.893%0.92835%0.345SS*.SBendtrans-61.6-5.9-172.6-62.9163.2000114.2
4R53.6Low71.7Confident204 Ų20472.7 Ų72.777%0.7738%0.383SS*.SBendtrans-86.6137.1-175.6-69.8-172.9179.7173.81112.1G2 A6 C7G2-R4 PolarHBondContact O-N 3.48Å; R4-A6 VanDerWaalsContact C-N 3.27Å; R4-A6 PolarHBondContact O-N 2.74Å; R4-A6 VanDerWaalsContact O-N 3.16Å; R4-C7 PolarHBondContact O-N 2.63Å
5P58.9Low72.7Confident78 Ų7868.4 Ų68.451%0.50636%0.36SS..THydrogen-bonded Turntrans-56.6-33.5-175.4-25.232.1000115.1R77P5-R77 PolarHBondContact O-NE 3.01Å
6A69.5Low73.3Confident62 Ų6269.6 Ų69.651%0.51237%0.367SS..THydrogen-bonded Turntrans-108.950.7-174.600000112.5R4 P28R4-A6 VanDerWaalsContact C-N 3.27Å; R4-A6 PolarHBondContact O-N 2.74Å; R4-A6 VanDerWaalsContact O-N 3.16Å; A6-P28 HydrophobicContact CB-CG 4.5Å; A6-P28 WeakPolarHBondContact O-CA 3.49Å; A6-P28 WeakPolarHBondContact O-CD 3.42Å; A6-P28 WeakPolarHBondContact O-CG 3.12Å
7C80.9Confident73.8Confident2 Ų265.6 Ų65.61%0.01435%0.346CS..  trans-105.696.8177.1163.90000111.9R4 C26 R77R4-C7 PolarHBondContact O-N 2.63Å; C7-C26 HydrophobicContact CB-CB 4.44Å; C7-C26 WeakPolarHBondContact CB-SG 3.31Å; C7-C26 WeakPolarHBondContact SG-CA 3.4Å; C7-C26 WeakPolarHBondContact SG-CB 3.47Å; C7-C26 CovalentContact SG-SG 2Å; C7-C26 PolarHBondContact SG-SG 3.08Å; C7-R77 PolarHBondContact O-NH2 2.91Å
8S87Confident73.7Confident2 Ų266.6 Ų66.61%0.01436%0.355CS..EExtended strand (participates in β ladder)trans-73.4154.8162-33.20000108.5C26 A27 S29 L32 E43 D44S8-C26 WeakPolarHBondContact O-CA 3.32Å; S8-A27 CarbonylContact C-O 3.59Å; S8-A27 WeakPolarHBondContact CA-O 3.31Å; S8-A27 WeakPolarHBondContact CB-O 3Å; S8-A27 PolarHBondContact N-O 2.85Å; S8-A27 PolarHBondContact O-N 3.01Å; S8-S29 WeakPolarHBondContact OG-CB 3.44Å; S8-S29 PolarHBondContact OG-N 2.87Å; S8-L32 WeakPolarHBondContact O-CD1 3.17Å; S8-E43 CarbonylContact C-O 3.38Å; S8-E43 WeakPolarHBondContact CA-O 3.44Å; S8-D44 VanDerWaalsContact OG-CG 3.23Å; S8-D44 PolarHBondContact OG-OD2 3.16Å
9W87.8Confident73.6Confident36 Ų3671.9 Ų71.914%0.13638%0.375CS..EExtended strand (participates in β ladder)trans-115126.9-176.8-179.6-99.1000111.6R25 C26 I42 E43 C457W9-R25 WeakPolarHBondContact CA-O 3.49Å; W9-R25 HydrophobicContact CD2-CB 4.19Å; W9-R25 HydrophobicContact CE3-CB 3.95Å; W9-R25 HydrophobicContact CH2-CB 3.82Å; W9-R25 HydrophobicContact CZ2-CB 4.05Å; W9-R25 HydrophobicContact CZ3-CB 3.76Å; W9-C26 HydrophobicContact CE3-CB 4.01Å; W9-C26 HydrophobicContact CZ3-CB 4.1Å; W9-I42 WeakPolarHBondContact O-CA 3.34Å; W9-E43 HydrophobicContact CB-CB 4.34Å; W9-E43 PolarHBondContact N-O 2.79Å; W9-E43 PolarHBondContact O-N 2.74Å; W9-C457 PolarHBondContact NE1-O 2.87Å
10C90Very high73.6Confident0 Ų074 Ų740%038%0.382CS..EExtended strand (participates in β ladder)trans-88112.4172.7-174.80000111.2F15 R25 L32 C37C10-F15 HydrophobicContact CB-CD1 4.2Å; C10-F15 HydrophobicContact CB-CD2 4.43Å; C10-F15 HydrophobicContact CB-CE1 4.32Å; C10-F15 HydrophobicContact CB-CG 4.23Å; C10-F15 HydrophobicContact CB-CZ 4.48Å; C10-F15 VanDerWaalsContact SG-CB 3.6Å; C10-F15 VanDerWaalsContact SG-CD2 3.53Å; C10-F15 WeakPolarHBondContact SG-CG 3.02Å; C10-R25 HydrophobicContact CB-CB 4.42Å; C10-R25 PolarHBondContact N-O 3.09Å; C10-R25 PolarHBondContact O-NH1 3.19Å; C10-L32 HydrophobicContact CB-CD1 4.08Å; C10-L32 HydrophobicContact CB-CD2 4.13Å; C10-C37 HydrophobicContact CB-CB 3.89Å; C10-C37 WeakPolarHBondContact CB-SG 3.4Å; C10-C37 WeakPolarHBondContact SG-CB 3.07Å; C10-C37 CovalentContact SG-SG 2.03Å; C10-C37 PolarHBondContact SG-SG 2.98Å
11S88.6Confident73.7Confident6 Ų670.6 Ų70.64%0.04237%0.366CS..  trans-89.5-3.5177.364.40000114.1D13 S41S11-D13 PolarHBondContact O-N 2.81Å; S11-S41 PolarHBondContact N-O 3.39Å; S11-S41 PolarHBondContact OG-O 2.78Å
12A88.4Confident75.2Confident10 Ų1066.2 Ų66.28%0.08335%0.346CS..  trans-64.6131.8-175.700000112.8E14 F15 R25 P38A12-E14 VanDerWaalsContact C-N 3.31Å; A12-E14 PolarHBondContact O-N 2.92Å; A12-F15 HydrophobicContact CB-CB 4.18Å; A12-F15 WeakPolarHBondContact O-CB 3.19Å; A12-F15 PolarHBondContact O-N 3.44Å; A12-R25 PolarHBondContact O-NH1 2.86Å; A12-R25 PolarHBondContact O-NH2 3.09Å; A12-P38 HydrophobicContact CB-CG 4.29Å
13D84.4Confident76.8Confident96 Ų9666.8 Ų66.851%0.51335%0.352SS..THydrogen-bonded Turntrans-64.8-34.5-178.8-69.4-16.8000112.8S11 R448 L455S11-D13 PolarHBondContact O-N 2.81Å; D13-R448 PolarHBondContact O-NH1 3.46Å; D13-L455 HydrophobicContact CB-CD2 3.76Å; D13-L455 VanDerWaalsContact OD1-CD2 3.26Å; D13-L455 WeakPolarHBondContact OD1-CD2 3.37Å
14E82.7Confident78.6Confident189 Ų18960.6 Ų60.688%0.88332%0.318SS*.THydrogen-bonded Turntrans-82.1-10.1-178.6-61.4-174.5-179.300114A12 D16A12-E14 VanDerWaalsContact C-N 3.31Å; A12-E14 PolarHBondContact O-N 2.92Å; E14-D16 PolarHBondContact O-N 3.42Å
15F86.7Confident80.3Confident8 Ų850.9 Ų50.94%0.03528%0.281CS..  trans-64.8118.4-177.4-176.5-102000111C10 A12 D17 F24 R25 L32 R35 C37 R448C10-F15 HydrophobicContact CB-CD1 4.2Å; C10-F15 HydrophobicContact CB-CD2 4.43Å; C10-F15 HydrophobicContact CB-CE1 4.32Å; C10-F15 HydrophobicContact CB-CG 4.23Å; C10-F15 HydrophobicContact CB-CZ 4.48Å; C10-F15 VanDerWaalsContact SG-CB 3.6Å; C10-F15 VanDerWaalsContact SG-CD2 3.53Å; C10-F15 WeakPolarHBondContact SG-CG 3.02Å; A12-F15 HydrophobicContact CB-CB 4.18Å; A12-F15 WeakPolarHBondContact O-CB 3.19Å; A12-F15 PolarHBondContact O-N 3.44Å; F15-D17 PolarHBondContact O-N 2.03Å; F15-F24 AromaticContact CE1-CD1 3.79Å; F15-F24 HydrophobicContact CE1-CD1 3.79Å; F15-F24 HydrophobicContact CE1-CE1 4.26Å; F15-F24 HydrophobicContact CZ-CD1 4.08Å; F15-F24 HydrophobicContact CZ-CE1 4.13Å; F15-R25 HydrophobicContact CD1-CG 3.78Å; F15-R25 HydrophobicContact CE1-CG 3.95Å; F15-R25 PolarHBondContact O-NH2 2.64Å; F15-L32 HydrophobicContact CZ-CD2 3.92Å; F15-R35 HydrophobicContact CE2-CB 3.55Å; F15-R35 HydrophobicContact CZ-CB 3.73Å; F15-R35 HydrophobicContact CZ-CG 4.49Å; F15-C37 HydrophobicContact CD2-CB 3.61Å; F15-C37 HydrophobicContact CE2-CB 3.66Å; F15-R448 PolarHBondContact O-NH1 3.01Å; F15-R448 PolarHBondContact O-NH2 3.3Å
16D81.9Confident81.6Confident87 Ų8748.6 Ų48.647%0.46527%0.267SS..  trans-78.3109.6-176.3-175.517.3000111.6E14 T18E14-D16 PolarHBondContact O-N 3.42Å; D16-T18 WeakPolarHBondContact OD1-CB 3.23Å; D16-T18 WeakPolarHBondContact OD1-CG2 3.43Å; D16-T18 PolarHBondContact OD1-N 3.49Å; D16-T18 PolarHBondContact OD1-OG1 3.33Å
17D81.5Confident82.4Confident2 Ų246 Ų461%0.01125%0.246CC..  trans-115.57.7170.967.78000111.8F15 K19 E20 G21 F24 R25 R448 F470F15-D17 PolarHBondContact O-N 2.03Å; D17-K19 VanDerWaalsContact C-N 3.26Å; D17-K19 PolarHBondContact O-N 2.85Å; D17-E20 PolarHBondContact O-N 3.15Å; D17-E20 VanDerWaalsContact O-N 3.14Å; D17-G21 WeakPolarHBondContact O-CA 3.25Å; D17-G21 PolarHBondContact O-N 3.1Å; D17-F24 HydrophobicContact CB-CB 3.96Å; D17-F24 HydrophobicContact CB-CD1 4.18Å; D17-R25 HydrophobicContact CB-CG 4.27Å; D17-R25 VanDerWaalsContact OD2-CD 3.3Å; D17-R25 WeakPolarHBondContact OD2-CD 3.45Å; D17-R25 IonicContact OD2-CZ 3.77Å; D17-R25 IonicContact OD2-NE 3.18Å; D17-R25 PolarHBondContact OD2-NE 3.04Å; D17-R25 IonicContact OD2-NH2 2.63Å; D17-R448 IonicContact OD1-CZ 3.17Å; D17-R448 IonicContact OD1-NE 3.3Å; D17-R448 IonicContact OD1-NH2 2.7Å; D17-R448 PolarHBondContact OD1-NH2 3.38Å; D17-R448 IonicContact OD2-NH2 2.76Å; D17-R448 PolarHBondContact OD2-NH2 2.91Å; D17-R448 VanDerWaalsContact OD2-NH2 3.17Å; D17-F470 WeakPolarHBondContact OD1-CE1 3.47Å; D17-F470 WeakPolarHBondContact OD1-CZ 3.45Å
18T73.5Confident82.7Confident84 Ų8448.7 Ų48.752%0.51526%0.263SS..THydrogen-bonded Turntrans-63-31.8-167.658.30000113.1D16D16-T18 WeakPolarHBondContact OD1-CB 3.23Å; D16-T18 WeakPolarHBondContact OD1-CG2 3.43Å; D16-T18 PolarHBondContact OD1-N 3.49Å; D16-T18 PolarHBondContact OD1-OG1 3.33Å
19K71.1Confident82.8Confident168 Ų16850.5 Ų50.573%0.7328%0.276SS*.THydrogen-bonded Turntrans-73.4-38.5177.9-67.2-178-179.5174.90113.1D17 K510D17-K19 VanDerWaalsContact C-N 3.26Å; D17-K19 PolarHBondContact O-N 2.85Å; K19-K510 PolarHBondContact O-NZ 2.91Å
20E74.2Confident82.9Confident112 Ų11253 Ų5352%0.52330%0.298SS..THydrogen-bonded Turntrans-102.6-27.8-168.1-67.7-67.4168.200112.3D17 F24 K510D17-E20 PolarHBondContact O-N 3.15Å; D17-E20 VanDerWaalsContact O-N 3.14Å; E20-F24 HydrophobicContact CB-CB 3.65Å; E20-F24 HydrophobicContact CB-CD2 3.57Å; E20-F24 HydrophobicContact CB-CE2 4.31Å; E20-F24 HydrophobicContact CB-CG 3.7Å; E20-F24 HydrophobicContact CG-CD2 3.58Å; E20-F24 HydrophobicContact CG-CE2 3.82Å; E20-F24 HydrophobicContact CG-CG 4.12Å; E20-K510 PolarHBondContact O-NZ 3.02Å
21G74.1Confident82.9Confident4 Ų455.3 Ų55.34%0.04131%0.313CS..  trans98173.6-174.500000112.7D17 G23 F24D17-G21 WeakPolarHBondContact O-CA 3.25Å; D17-G21 PolarHBondContact O-N 3.1Å; G21-G23 PolarHBondContact O-N 3.47Å; G21-F24 WeakPolarHBondContact O-CB 3.31Å; G21-F24 PolarHBondContact O-N 3.47Å
22P75Confident83Confident20 Ų2055 Ų5513%0.1331%0.311CS..G310 helixtrans-59.5-23.9-17421-33.1000113.8F24 R25 D469P22-F24 PolarHBondContact O-N 3.45Å; P22-F24 VanDerWaalsContact O-N 3.15Å; P22-R25 WeakPolarHBondContact O-CB 2.96Å; P22-R25 PolarHBondContact O-N 3.2Å; P22-R25 VanDerWaalsContact O-N 3.12Å; P22-D469 VanDerWaalsContact CD-CG 3.43Å; P22-D469 VanDerWaalsContact CD-OD2 3.29Å; P22-D469 WeakPolarHBondContact CD-OD2 3.31Å; P22-D469 HydrophobicContact CG-CB 3.72Å; P22-D469 VanDerWaalsContact CG-CG 3.44Å
23G77.2Confident83.1Confident52 Ų5258.3 Ų58.354%0.53633%0.326SS..G310 helixtrans-58.6-22.217100000113.9G21 R25 C26G21-G23 PolarHBondContact O-N 3.47Å; G23-R25 PolarHBondContact O-N 3.23Å; G23-C26 WeakPolarHBondContact O-CB 3.05Å; G23-C26 PolarHBondContact O-N 2.96Å; G23-C26 VanDerWaalsContact O-N 3.14Å
24F83.9Confident83.4Confident50 Ų5058.1 Ų58.122%0.21934%0.338CS..G310 helixtrans-69.6-18.7177.3-167-110.3000113.7F15 D17 E20 G21 P22 C26 R35F15-F24 AromaticContact CE1-CD1 3.79Å; F15-F24 HydrophobicContact CE1-CD1 3.79Å; F15-F24 HydrophobicContact CE1-CE1 4.26Å; F15-F24 HydrophobicContact CZ-CD1 4.08Å; F15-F24 HydrophobicContact CZ-CE1 4.13Å; D17-F24 HydrophobicContact CB-CB 3.96Å; D17-F24 HydrophobicContact CB-CD1 4.18Å; E20-F24 HydrophobicContact CB-CB 3.65Å; E20-F24 HydrophobicContact CB-CD2 3.57Å; E20-F24 HydrophobicContact CB-CE2 4.31Å; E20-F24 HydrophobicContact CB-CG 3.7Å; E20-F24 HydrophobicContact CG-CD2 3.58Å; E20-F24 HydrophobicContact CG-CE2 3.82Å; E20-F24 HydrophobicContact CG-CG 4.12Å; G21-F24 WeakPolarHBondContact O-CB 3.31Å; G21-F24 PolarHBondContact O-N 3.47Å; P22-F24 PolarHBondContact O-N 3.45Å; P22-F24 VanDerWaalsContact O-N 3.15Å; F24-C26 PolarHBondContact O-N 2.93Å; F24-R35 VanDerWaalsContact CD2-NH1 3.31Å; F24-R35 HydrophobicContact CE1-CG 4.14Å; F24-R35 VanDerWaalsContact CZ-CD 3.41Å; F24-R35 HydrophobicContact CZ-CG 3.91Å; F24-R35 VanDerWaalsContact CZ-NE 3.27Å; F24-R35 PolarHBondContact O-NH1 3.17Å
25R88.5Confident83.7Confident0 Ų053.6 Ų53.60%031%0.313CS..G310 helixtrans-73.3-13.1171.9-67177.1170.1-88.21.6113.4W9 C10 A12 F15 D17 P22 G23 G458W9-R25 WeakPolarHBondContact CA-O 3.49Å; W9-R25 HydrophobicContact CD2-CB 4.19Å; W9-R25 HydrophobicContact CE3-CB 3.95Å; W9-R25 HydrophobicContact CH2-CB 3.82Å; W9-R25 HydrophobicContact CZ2-CB 4.05Å; W9-R25 HydrophobicContact CZ3-CB 3.76Å; C10-R25 HydrophobicContact CB-CB 4.42Å; C10-R25 PolarHBondContact N-O 3.09Å; C10-R25 PolarHBondContact O-NH1 3.19Å; A12-R25 PolarHBondContact O-NH1 2.86Å; A12-R25 PolarHBondContact O-NH2 3.09Å; F15-R25 HydrophobicContact CD1-CG 3.78Å; F15-R25 HydrophobicContact CE1-CG 3.95Å; F15-R25 PolarHBondContact O-NH2 2.64Å; D17-R25 HydrophobicContact CB-CG 4.27Å; D17-R25 VanDerWaalsContact OD2-CD 3.3Å; D17-R25 WeakPolarHBondContact OD2-CD 3.45Å; D17-R25 IonicContact OD2-CZ 3.77Å; D17-R25 IonicContact OD2-NE 3.18Å; D17-R25 PolarHBondContact OD2-NE 3.04Å; D17-R25 IonicContact OD2-NH2 2.63Å; P22-R25 WeakPolarHBondContact O-CB 2.96Å; P22-R25 PolarHBondContact O-N 3.2Å; P22-R25 VanDerWaalsContact O-N 3.12Å; G23-R25 PolarHBondContact O-N 3.23Å; R25-G458 PolarHBondContact NE-O 2.68Å; R25-G458 VanDerWaalsContact NE-O 3.09Å
26C87.1Confident83.9Confident30 Ų3055.9 Ų55.920%0.20334%0.339CS..EExtended strand (participates in β ladder)trans-101104.2179.2173.20000110.2C7 S8 W9 G23 F24C7-C26 HydrophobicContact CB-CB 4.44Å; C7-C26 WeakPolarHBondContact CB-SG 3.31Å; C7-C26 WeakPolarHBondContact SG-CA 3.4Å; C7-C26 WeakPolarHBondContact SG-CB 3.47Å; C7-C26 CovalentContact SG-SG 2Å; C7-C26 PolarHBondContact SG-SG 3.08Å; S8-C26 WeakPolarHBondContact O-CA 3.32Å; W9-C26 HydrophobicContact CE3-CB 4.01Å; W9-C26 HydrophobicContact CZ3-CB 4.1Å; G23-C26 WeakPolarHBondContact O-CB 3.05Å; G23-C26 PolarHBondContact O-N 2.96Å; G23-C26 VanDerWaalsContact O-N 3.14Å; F24-C26 PolarHBondContact O-N 2.93Å
27A85.8Confident84.4Confident8 Ų852 Ų527%0.06632%0.318CS..EExtended strand (participates in β ladder)trans-159166177.700000110.7S8 S29 V31 L32S8-A27 CarbonylContact C-O 3.59Å; S8-A27 WeakPolarHBondContact CA-O 3.31Å; S8-A27 WeakPolarHBondContact CB-O 3Å; S8-A27 PolarHBondContact N-O 2.85Å; S8-A27 PolarHBondContact O-N 3.01Å; A27-S29 PolarHBondContact O-N 3.41Å; A27-V31 HydrophobicContact CB-CB 4.04Å; A27-V31 HydrophobicContact CB-CG1 3.92Å; A27-L32 HydrophobicContact CB-CD2 3.84Å; A27-L32 HydrophobicContact CB-CG 4.03Å
28P87.9Confident84.9Confident58 Ų5854.8 Ų54.838%0.37734%0.337SS..  trans-53.5142.4170.4-24.133.2000111A6 S30 V31 L32A6-P28 HydrophobicContact CB-CG 4.5Å; A6-P28 WeakPolarHBondContact O-CA 3.49Å; A6-P28 WeakPolarHBondContact O-CD 3.42Å; A6-P28 WeakPolarHBondContact O-CG 3.12Å; P28-S30 PolarHBondContact O-N 2.9Å; P28-S30 VanDerWaalsContact O-N 3.1Å; P28-V31 HydrophobicContact CB-CG2 4.29Å; P28-V31 HydrophobicContact CG-CG2 4.32Å; P28-V31 WeakPolarHBondContact O-CA 3.03Å; P28-V31 WeakPolarHBondContact O-CB 3.35Å; P28-V31 PolarHBondContact O-N 2.95Å; P28-L32 PolarHBondContact O-N 3.33Å; P28-L32 VanDerWaalsContact O-N 3.12Å
29S87.8Confident85.6Confident41 Ų4158.3 Ų58.329%0.28735%0.347SS..Hα-helixtrans-48.7-41.5-177.2-177.40000113.4S8 A27 V31 L32 L33S8-S29 WeakPolarHBondContact OG-CB 3.44Å; S8-S29 PolarHBondContact OG-N 2.87Å; A27-S29 PolarHBondContact O-N 3.41Å; S29-V31 VanDerWaalsContact C-N 3.32Å; S29-V31 PolarHBondContact O-N 2.69Å; S29-L32 PolarHBondContact O-N 3.25Å; S29-L33 WeakPolarHBondContact O-CG 3.4Å; S29-L33 PolarHBondContact O-N 2.04Å
30S89.4Confident86.4Confident87 Ų8755.6 Ų55.661%0.60835%0.349SS*.Hα-helixtrans-59.9-37.3175.856.50000113.9P28 A34P28-S30 PolarHBondContact O-N 2.9Å; P28-S30 VanDerWaalsContact O-N 3.1Å; S30-A34 WeakPolarHBondContact O-CB 3.44Å; S30-A34 PolarHBondContact O-N 3Å; S30-A34 VanDerWaalsContact O-N 3.1Å
31V90.3Very high87.1Confident50 Ų5051.4 Ų51.430%0.30333%0.333SS..Hα-helixtrans-73.3-37.9177.7176.90000110.6A27 P28 S29 A34 R35A27-V31 HydrophobicContact CB-CB 4.04Å; A27-V31 HydrophobicContact CB-CG1 3.92Å; P28-V31 HydrophobicContact CB-CG2 4.29Å; P28-V31 HydrophobicContact CG-CG2 4.32Å; P28-V31 WeakPolarHBondContact O-CA 3.03Å; P28-V31 WeakPolarHBondContact O-CB 3.35Å; P28-V31 PolarHBondContact O-N 2.95Å; S29-V31 VanDerWaalsContact C-N 3.32Å; S29-V31 PolarHBondContact O-N 2.69Å; V31-A34 PolarHBondContact O-N 3.16Å; V31-R35 HydrophobicContact CG1-CG 4.48Å; V31-R35 WeakPolarHBondContact O-CB 3.42Å; V31-R35 WeakPolarHBondContact O-CG 3.03Å; V31-R35 PolarHBondContact O-N 3.09Å
32L90.8Very high87.7Confident0 Ų052.2 Ų52.20%034%0.336CS..Hα-helixtrans-66.3-41.1176.3-68-179.5000112.1S8 C10 F15 A27 P28 S29 R35 G36 C37 I42S8-L32 WeakPolarHBondContact O-CD1 3.17Å; C10-L32 HydrophobicContact CB-CD1 4.08Å; C10-L32 HydrophobicContact CB-CD2 4.13Å; F15-L32 HydrophobicContact CZ-CD2 3.92Å; A27-L32 HydrophobicContact CB-CD2 3.84Å; A27-L32 HydrophobicContact CB-CG 4.03Å; P28-L32 PolarHBondContact O-N 3.33Å; P28-L32 VanDerWaalsContact O-N 3.12Å; S29-L32 PolarHBondContact O-N 3.25Å; L32-R35 CarbonylContact O-C 3.58Å; L32-R35 PolarHBondContact O-N 2.95Å; L32-R35 VanDerWaalsContact O-N 3.16Å; L32-G36 PolarHBondContact O-N 3.49Å; L32-C37 HydrophobicContact CB-CB 4.03Å; L32-C37 VanDerWaalsContact O-CB 3.31Å; L32-C37 WeakPolarHBondContact O-CB 3.47Å; L32-C37 PolarHBondContact O-N 2.91Å; L32-I42 HydrophobicContact CB-CD1 3.85Å; L32-I42 HydrophobicContact CB-CG1 4.24Å; L32-I42 HydrophobicContact CD1-CG1 4.35Å; L32-I42 HydrophobicContact CD1-CG2 4.11Å
33L91.2Very high88.2Confident78 Ų7853.1 Ų53.141%0.40834%0.338SS..Hα-helixtrans-60.3-45.6172.7-70.5170.4000111.1S29 R35 G36 Q39 I42S29-L33 WeakPolarHBondContact O-CG 3.4Å; S29-L33 PolarHBondContact O-N 2.04Å; L33-R35 PolarHBondContact O-N 2.96Å; L33-G36 PolarHBondContact O-N 2.04Å; L33-Q39 HydrophobicContact CD2-CB 4.01Å; L33-I42 HydrophobicContact CD2-CD1 3.59Å; L33-I42 HydrophobicContact CG-CD1 3.64Å
34A90.3Very high88.4Confident92 Ų9253.8 Ų53.876%0.7633%0.329SS*.Hα-helixtrans-63-29.7175.800000113S30 V31 G36S30-A34 WeakPolarHBondContact O-CB 3.44Å; S30-A34 PolarHBondContact O-N 3Å; S30-A34 VanDerWaalsContact O-N 3.1Å; V31-A34 PolarHBondContact O-N 3.16Å; A34-G36 PolarHBondContact O-N 3.45Å
35R90.4Very high88.3Confident95 Ų9552.2 Ų52.236%0.35832%0.324SS..THydrogen-bonded Turntrans-79.3-0173.4-70.8169.4-178.9-1783.2113.4F15 F24 V31 L32 L33F15-R35 HydrophobicContact CE2-CB 3.55Å; F15-R35 HydrophobicContact CZ-CB 3.73Å; F15-R35 HydrophobicContact CZ-CG 4.49Å; F24-R35 VanDerWaalsContact CD2-NH1 3.31Å; F24-R35 HydrophobicContact CE1-CG 4.14Å; F24-R35 VanDerWaalsContact CZ-CD 3.41Å; F24-R35 HydrophobicContact CZ-CG 3.91Å; F24-R35 VanDerWaalsContact CZ-NE 3.27Å; F24-R35 PolarHBondContact O-NH1 3.17Å; V31-R35 HydrophobicContact CG1-CG 4.48Å; V31-R35 WeakPolarHBondContact O-CB 3.42Å; V31-R35 WeakPolarHBondContact O-CG 3.03Å; V31-R35 PolarHBondContact O-N 3.09Å; L32-R35 CarbonylContact O-C 3.58Å; L32-R35 PolarHBondContact O-N 2.95Å; L32-R35 VanDerWaalsContact O-N 3.16Å; L33-R35 PolarHBondContact O-N 2.96Å
36G90.6Very high88Confident56 Ų5658.8 Ų58.858%0.57736%0.355SS*.THydrogen-bonded Turntrans85.515.8178.300000114.9L32 L33 A34 P38L32-G36 PolarHBondContact O-N 3.49Å; L33-G36 PolarHBondContact O-N 2.04Å; A34-G36 PolarHBondContact O-N 3.45Å; G36-P38 WeakPolarHBondContact O-CD 2.98Å
37C91.6Very high88Confident4 Ų459.2 Ų59.23%0.02736%0.358CS..  trans-69.3126.6170-169.80000109.9C10 F15 L32 Q39 I42C10-C37 HydrophobicContact CB-CB 3.89Å; C10-C37 WeakPolarHBondContact CB-SG 3.4Å; C10-C37 WeakPolarHBondContact SG-CB 3.07Å; C10-C37 CovalentContact SG-SG 2.03Å; C10-C37 PolarHBondContact SG-SG 2.98Å; F15-C37 HydrophobicContact CD2-CB 3.61Å; F15-C37 HydrophobicContact CE2-CB 3.66Å; L32-C37 HydrophobicContact CB-CB 4.03Å; L32-C37 VanDerWaalsContact O-CB 3.31Å; L32-C37 WeakPolarHBondContact O-CB 3.47Å; L32-C37 PolarHBondContact O-N 2.91Å; C37-Q39 PolarHBondContact O-N 3.11Å; C37-I42 HydrophobicContact CB-CD1 4.21Å; C37-I42 HydrophobicContact CB-CG1 4.03Å; C37-I42 WeakPolarHBondContact SG-CG1 3.38Å
38P91.3Very high88.2Confident62 Ų6262 Ų6240%0.40337%0.374SS..  trans-58.9136.9172.7-2232.5000111.2A12 G36 S40 S41 I42A12-P38 HydrophobicContact CB-CG 4.29Å; G36-P38 WeakPolarHBondContact O-CD 2.98Å; P38-S40 PolarHBondContact O-N 3.48Å; P38-S41 PolarHBondContact O-N 2.87Å; P38-I42 PolarHBondContact O-N 2.03Å
39Q88.2Confident88.2Confident157 Ų15763.4 Ų63.473%0.73438%0.378SS*.G310 helixtrans-57.2-35.4-178.5-173.4176.1-7.200112.9L33 C37 S41 I42L33-Q39 HydrophobicContact CD2-CB 4.01Å; C37-Q39 PolarHBondContact O-N 3.11Å; Q39-S41 PolarHBondContact O-N 2.82Å; Q39-I42 PolarHBondContact O-N 3.22Å
40S88.3Confident88.1Confident111 Ų11163.9 Ų63.978%0.77638%0.377SS*.G310 helixtrans-69.4-9.8176.953.40000114.5P38P38-S40 PolarHBondContact O-N 3.48Å
41S88.7Confident87.4Confident25 Ų2567.5 Ų67.518%0.17539%0.389CS..G310 helixtrans-112.14.7177.5-56.60000112.5S11 P38 Q39S11-S41 PolarHBondContact N-O 3.39Å; S11-S41 PolarHBondContact OG-O 2.78Å; P38-S41 PolarHBondContact O-N 2.87Å; Q39-S41 PolarHBondContact O-N 2.82Å
42I88.4Confident86.7Confident20 Ų2072.5 Ų72.510%0.10341%0.409CS..EExtended strand (participates in β ladder)trans-90.2117.7172.7-62.9173.5000108.2W9 L32 L33 C37 P38 Q39W9-I42 WeakPolarHBondContact O-CA 3.34Å; L32-I42 HydrophobicContact CB-CD1 3.85Å; L32-I42 HydrophobicContact CB-CG1 4.24Å; L32-I42 HydrophobicContact CD1-CG1 4.35Å; L32-I42 HydrophobicContact CD1-CG2 4.11Å; L33-I42 HydrophobicContact CD2-CD1 3.59Å; L33-I42 HydrophobicContact CG-CD1 3.64Å; C37-I42 HydrophobicContact CB-CD1 4.21Å; C37-I42 HydrophobicContact CB-CG1 4.03Å; C37-I42 WeakPolarHBondContact SG-CG1 3.38Å; P38-I42 PolarHBondContact O-N 2.03Å; Q39-I42 PolarHBondContact O-N 3.22Å
43E84.2Confident86Confident40 Ų4074 Ų7419%0.18743%0.425CS..EExtended strand (participates in β ladder)trans-97.6114.9175-65.8-60.3144.700109.6S8 W9 S432S8-E43 CarbonylContact C-O 3.38Å; S8-E43 WeakPolarHBondContact CA-O 3.44Å; W9-E43 HydrophobicContact CB-CB 4.34Å; W9-E43 PolarHBondContact N-O 2.79Å; W9-E43 PolarHBondContact O-N 2.74Å; E43-S432 WeakPolarHBondContact CG-OG 3.27Å; E43-S432 WeakPolarHBondContact OE1-CB 3.21Å; E43-S432 PolarHBondContact OE1-OG 3.14Å; E43-S432 VanDerWaalsContact OE2-CB 3.3Å; E43-S432 WeakPolarHBondContact OE2-CB 3.3Å; E43-S432 PolarHBondContact OE2-OG 2.9Å
44D81.9Confident85.4Confident65 Ų6571.2 Ų71.235%0.34841%0.411SS..  trans-122.4112.7173.5-150-12000109.7S8 E46 R77S8-D44 VanDerWaalsContact OG-CG 3.23Å; S8-D44 PolarHBondContact OG-OD2 3.16Å; D44-E46 PolarHBondContact O-N 2.86Å; D44-R77 IonicContact OD1-CZ 2.73Å; D44-R77 IonicContact OD1-NH1 3.6Å; D44-R77 PolarHBondContact OD1-NH1 3.32Å
45V81.7Confident84.5Confident17 Ų1772.4 Ų72.410%0.10341%0.411CS..  trans-88109.1176.9179.40000107.7M1 R77 A427M1-V45 HydrophobicContact CE-CG2 3.76Å; V45-R77 VanDerWaalsContact O-CD 3.25Å; V45-R77 WeakPolarHBondContact O-CD 3.44Å; V45-R77 PolarHBondContact O-NH1 3.24Å; V45-A427 HydrophobicContact CG1-CB 3.42Å; V45-A427 VanDerWaalsContact CG1-CB 3.42Å; V45-A427 WeakPolarHBondContact CG1-O 3.35Å
46E82.1Confident83.3Confident139 Ų13971.7 Ų71.765%0.6541%0.414SS*.  trans-91.8153.4176.1-65.6-173.1169.100111.7D44D44-E46 PolarHBondContact O-N 2.86Å
47S87.5Confident81.9Confident39 Ų3975.9 Ų75.927%0.27342%0.423SS..  trans-74.2130.4168.7-60.30000109.2K75 R77S47-K75 CarbonylContact C-O 3.52Å; S47-K75 WeakPolarHBondContact CA-O 2.95Å; S47-R77 PolarHBondContact OG-N 3.3Å
48V88.8Confident79.9Confident65 Ų6584.2 Ų84.239%0.39446%0.462SS..EExtended strand (participates in β ladder)trans-128.5145-176.4-63.50000112L50 V74 K75V48-L50 HydrophobicContact CG2-CD2 4.43Å; V48-V74 WeakPolarHBondContact O-CA 3.37Å; V48-K75 HydrophobicContact CG2-CB 3.81Å; V48-K75 HydrophobicContact CG2-CD 4.36Å; V48-K75 PolarHBondContact N-O 2.96Å; V48-K75 PolarHBondContact O-N 2.03Å
49L88Confident77.8Confident89 Ų8985.8 Ų85.847%0.46648%0.48SS..EExtended strand (participates in β ladder)trans-81133.7169.2-167.266.1000108.7Q72 V74 M82L49-Q72 HydrophobicContact CD1-CG 3.66Å; L49-V74 HydrophobicContact CD1-CG1 3.49Å; L49-V74 VanDerWaalsContact CD1-CG1 3.49Å; L49-M82 HydrophobicContact CB-CE 3.9Å; L49-M82 HydrophobicContact CD1-CE 4.08Å
50L85.5Confident76.1Confident50 Ų5080.9 Ų80.926%0.26246%0.463SS..EExtended strand (participates in β ladder)trans-94.2143.4176.7-57.4177.1000110V48 H52 S73 K75V48-L50 HydrophobicContact CG2-CD2 4.43Å; L50-H52 PolarHBondContact O-N 3.37Å; L50-S73 WeakPolarHBondContact CB-O 3.33Å; L50-S73 PolarHBondContact N-O 2.85Å; L50-K75 HydrophobicContact CD1-CG 4.14Å; L50-K75 HydrophobicContact CD2-CD 4.03Å; L50-K75 HydrophobicContact CD2-CG 4.11Å; L50-K75 HydrophobicContact CG-CG 4.36Å
51D75.6Confident74.1Confident163 Ų16382.8 Ų82.887%0.87246%0.464SS*.SBendtrans-67.5-17.2-179-63.9-34.2000113.9
52H76.4Confident72.5Confident155 Ų15584.3 Ų84.372%0.71847%0.472SS*.SBendtrans-116127.6-178.8-61.978.6000111L50 S73L50-H52 PolarHBondContact O-N 3.37Å; H52-S73 WeakPolarHBondContact O-CB 2.99Å; H52-S73 PolarHBondContact O-OG 3.38Å
53G75.5Confident71Confident32 Ų3292.6 Ų92.633%0.3351%0.51SS..PPolyproline II helixtrans-69.3170.8169.600000113S71 S73G53-S71 VanDerWaalsContact C-OG 3.27Å; G53-S71 VanDerWaalsContact CA-OG 3.27Å; G53-S71 WeakPolarHBondContact CA-OG 3.39Å; G53-S73 VanDerWaalsContact C-OG 3.26Å; G53-S73 WeakPolarHBondContact CA-OG 3.4Å
54V77.5Confident70.2Confident19 Ų1993.1 Ų93.112%0.11551%0.514CS..PPolyproline II helixtrans-60138.1165.6-174.40000109.4L56 S71 S73 V421V54-L56 PolarHBondContact O-N 3.44Å; V54-L56 VanDerWaalsContact O-N 3.13Å; V54-S71 WeakPolarHBondContact CA-OG 3.33Å; V54-S71 PolarHBondContact N-OG 3.42Å; V54-S71 WeakPolarHBondContact O-CB 3.34Å; V54-S71 PolarHBondContact O-OG 3.31Å; V54-S73 PolarHBondContact N-OG 3.15Å; V54-V421 HydrophobicContact CB-CG1 4.28Å; V54-V421 HydrophobicContact CG1-CG1 4.46Å; V54-V421 HydrophobicContact CG2-CG1 4.27Å
55P73.2Confident69.7Low117 Ų11793.5 Ų93.576%0.7652%0.516SS*.PPolyproline II helixtrans-54.5120.5169.5-23.132.9000110.1
56L64.9Low69.9Low80 Ų8092.9 Ų92.942%0.41951%0.511SS..PPolyproline II helixtrans-88.8143.9172.7-67.1167.8000108.7V54 R70 V421V54-L56 PolarHBondContact O-N 3.44Å; V54-L56 VanDerWaalsContact O-N 3.13Å; L56-R70 HydrophobicContact CD1-CB 3.66Å; L56-V421 HydrophobicContact CD2-CB 4.07Å; L56-V421 HydrophobicContact CD2-CG2 3.82Å
57D61.4Low70.2Confident145 Ų14586.3 Ų86.378%0.77548%0.481SS*.PPolyproline II helixtrans-62.3140.7170.9-69.1-32.3000109.6A59D57-A59 PolarHBondContact O-N 3.3Å
58Q48.2Very low70.3Confident179 Ų17988.2 Ų88.284%0.83649%0.491SS*.G310 helixtrans-60.3-6.7-174.5-73.1177.2-19.700114.6S60Q58-S60 PolarHBondContact O-N 3.1Å; Q58-S60 VanDerWaalsContact O-N 3.16Å
59A48.9Very low70.4Confident95 Ų9587 Ų8779%0.78548%0.484SS*.G310 helixtrans-69.3-8.4-172.500000115.1D57D57-A59 PolarHBondContact O-N 3.3Å
60S50.7Low70.4Confident53 Ų5385.1 Ų85.137%0.37147%0.471SS..G310 helixtrans-109.628.3-177.2-58.80000114.6Q58 T62 R70Q58-S60 PolarHBondContact O-N 3.1Å; Q58-S60 VanDerWaalsContact O-N 3.16Å; S60-T62 PolarHBondContact O-N 2.91Å; S60-R70 VanDerWaalsContact O-CZ 3.31Å; S60-R70 PolarHBondContact O-NH1 3.06Å; S60-R70 PolarHBondContact O-NH2 2.78Å
61L48.2Very low70.6Confident152 Ų15283.9 Ų83.980%0.79647%0.467SS*.  trans-65.724174.5-80.9159.8000115.1E63L61-E63 PolarHBondContact O-N 3.32Å
62T54Low71.4Confident57 Ų5777.8 Ų77.835%0.3543%0.433SS..  trans-64.7130.6171.453.90000110S60 D64 R70S60-T62 PolarHBondContact O-N 2.91Å; T62-D64 PolarHBondContact O-N 3.33Å; T62-R70 PolarHBondContact OG1-NH2 3.38Å
63E57.3Low72.2Confident193 Ų19371 Ų7190%0.90240%0.403SS*.SBendtrans-63.7-20.4176.4-66.6-173.7155.400112.2L61 I65L61-E63 PolarHBondContact O-N 3.32Å; E63-I65 PolarHBondContact O-N 3.45Å
64D66.4Low73.1Confident51 Ų5169.4 Ų69.427%0.27339%0.387SS..  trans-90.269-175.2-65.2-34.3000111.2T62 I91 Y94 K132T62-D64 PolarHBondContact O-N 3.33Å; D64-I91 HydrophobicContact CB-CD1 3.59Å; D64-Y94 HydrophobicContact CB-CE2 4.41Å; D64-K132 IonicContact OD2-NZ 3.71Å
65I73Confident73.8Confident74 Ų7472.4 Ų72.438%0.37940%0.398SS..  trans-85.7118.3179.2-49.2-173.4000110.6E63 R70E63-I65 PolarHBondContact O-N 3.45Å; I65-R70 HydrophobicContact CG2-CG 3.95Å
66Q85.4Confident74.6Confident3 Ų366.9 Ų66.91%0.01436%0.362CS..  trans-99.3-32.7178.5-60.1-174.790.300113.3F88 Q89 I91 D418Q66-F88 HydrophobicContact CB-CD2 3.91Å; Q66-F88 HydrophobicContact CB-CE2 3.48Å; Q66-F88 VanDerWaalsContact CB-CE2 3.48Å; Q66-F88 HydrophobicContact CB-CZ 4.25Å; Q66-F88 HydrophobicContact CG-CE2 4.45Å; Q66-F88 CarbonylContact O-C 3.58Å; Q66-F88 VanDerWaalsContact O-CA 3.31Å; Q66-F88 WeakPolarHBondContact O-CA 3.25Å; Q66-Q89 WeakPolarHBondContact CA-O 3.46Å; Q66-Q89 VanDerWaalsContact CB-O 3.31Å; Q66-Q89 WeakPolarHBondContact CB-O 3.03Å; Q66-Q89 WeakPolarHBondContact CG-O 3.39Å; Q66-Q89 PolarHBondContact O-N 3.12Å; Q66-I91 HydrophobicContact CG-CD1 3.63Å; Q66-I91 HydrophobicContact CG-CG1 3.89Å; Q66-I91 VanDerWaalsContact OE1-N 3.12Å; Q66-D418 WeakPolarHBondContact CB-OD1 3.34Å; Q66-D418 PolarHBondContact N-OD1 3.09Å; Q66-D418 PolarHBondContact NE2-OD2 3.08Å
67L88.9Confident75.7Confident2 Ų264.2 Ų64.21%0.0135%0.347CS..EExtended strand (participates in β ladder)trans-104.4119-178.8-169.364.9000112F86 F88 L353 L411 M413 A420L67-F86 HydrophobicContact CD1-CB 4.29Å; L67-F88 HydrophobicContact CB-CD2 4.43Å; L67-F88 HydrophobicContact CD1-CB 3.95Å; L67-F88 HydrophobicContact CD1-CD2 4.44Å; L67-L353 HydrophobicContact CD2-CD1 4.32Å; L67-L411 HydrophobicContact CD2-CB 4.48Å; L67-M413 HydrophobicContact CD2-CG 4.48Å; L67-A420 HydrophobicContact CD2-CB 3.56Å; L67-A420 HydrophobicContact CG-CB 4.01Å
68T89Confident77Confident79 Ų7959 Ų5949%0.48532%0.32SS..EExtended strand (participates in β ladder)trans-127.1137.7-175.4-55.70000111.6F86 T87T68-F86 CarbonylContact O-C 3.57Å; T68-F86 WeakPolarHBondContact O-CA 3.35Å; T68-T87 PolarHBondContact N-O 2.03Å; T68-T87 PolarHBondContact O-N 2.68Å
69P90.9Very high78.6Confident38 Ų3851.6 Ų51.625%0.24729%0.292CS..  cis-72.3151.9-8.931.3-34.7000111.7S71 Q72 F86 A420P69-S71 VanDerWaalsContact C-N 3.3Å; P69-Q72 HydrophobicContact CG-CB 4.23Å; P69-F86 HydrophobicContact CG-CD1 4.17Å; P69-F86 HydrophobicContact CG-CE1 3.99Å; P69-F86 WeakPolarHBondContact O-CD1 3.36Å; P69-F86 VanDerWaalsContact O-CE1 3.3Å; P69-F86 WeakPolarHBondContact O-CE1 3.06Å; P69-A420 VanDerWaalsContact O-CB 3.3Å; P69-A420 WeakPolarHBondContact O-CB 3.3Å
70R87.4Confident80.3Confident50 Ų5047.7 Ų47.719%0.18926%0.262CS..SBendtrans-72.6-25.8175.3-76.3-172.9158.3171.8-6.3113.7L56 S60 T62 I65 A420 V421L56-R70 HydrophobicContact CD1-CB 3.66Å; S60-R70 VanDerWaalsContact O-CZ 3.31Å; S60-R70 PolarHBondContact O-NH1 3.06Å; S60-R70 PolarHBondContact O-NH2 2.78Å; T62-R70 PolarHBondContact OG1-NH2 3.38Å; I65-R70 HydrophobicContact CG2-CG 3.95Å; R70-A420 CarbonylContact O-C 3.04Å; R70-A420 VanDerWaalsContact O-CA 3.24Å; R70-A420 WeakPolarHBondContact O-CA 3.29Å; R70-V421 PolarHBondContact O-N 3.45Å
71S90.5Very high82.1Confident25 Ų2549.8 Ų49.818%0.17527%0.272CS..EExtended strand (participates in β ladder)trans-147.8136.3180-173.50000110.3G53 V54 P69 V421G53-S71 VanDerWaalsContact C-OG 3.27Å; G53-S71 VanDerWaalsContact CA-OG 3.27Å; G53-S71 WeakPolarHBondContact CA-OG 3.39Å; V54-S71 WeakPolarHBondContact CA-OG 3.33Å; V54-S71 PolarHBondContact N-OG 3.42Å; V54-S71 WeakPolarHBondContact O-CB 3.34Å; V54-S71 PolarHBondContact O-OG 3.31Å; P69-S71 VanDerWaalsContact C-N 3.3Å; S71-V421 VanDerWaalsContact CA-O 3.3Å; S71-V421 WeakPolarHBondContact CA-O 3.3Å
72Q91.8Very high84.2Confident34 Ų3443.7 Ų43.716%0.15924%0.24CC..EExtended strand (participates in β ladder)trans-149.8155.4178.1-166.315938.400108.5L49 P69 V84 V421 L422 G423L49-Q72 HydrophobicContact CD1-CG 3.66Å; P69-Q72 HydrophobicContact CG-CB 4.23Å; Q72-V84 HydrophobicContact CG-CG1 4.46Å; Q72-V421 PolarHBondContact N-O 3.39Å; Q72-V421 VanDerWaalsContact N-O 3.1Å; Q72-L422 HydrophobicContact CB-CD1 3.93Å; Q72-L422 HydrophobicContact CG-CD1 4.29Å; Q72-L422 CarbonylContact O-C 3.56Å; Q72-L422 WeakPolarHBondContact O-CA 3.46Å; Q72-L422 WeakPolarHBondContact O-CD1 3.49Å; Q72-G423 PolarHBondContact O-N 3.46Å
73S93.5Very high86Confident12 Ų1244.6 Ų44.68%0.08424%0.241CC..EExtended strand (participates in β ladder)trans-131.9145.4175.7-50.30000110.5L50 H52 G53 V54 G423L50-S73 WeakPolarHBondContact CB-O 3.33Å; L50-S73 PolarHBondContact N-O 2.85Å; H52-S73 WeakPolarHBondContact O-CB 2.99Å; H52-S73 PolarHBondContact O-OG 3.38Å; G53-S73 VanDerWaalsContact C-OG 3.26Å; G53-S73 WeakPolarHBondContact CA-OG 3.4Å; V54-S73 PolarHBondContact N-OG 3.15Å; S73-G423 CarbonylContact C-O 3.55Å; S73-G423 VanDerWaalsContact CA-O 3.23Å; S73-G423 WeakPolarHBondContact CA-O 3.5Å
74V94Very high87.8Confident0 Ų035.6 Ų35.60%020%0.199CC..EExtended strand (participates in β ladder)trans-133.3144-179.9-70.20000110.4V48 L49 V76 M82 V84 I397 L422 G423 V424 Q425V48-V74 WeakPolarHBondContact O-CA 3.37Å; L49-V74 HydrophobicContact CD1-CG1 3.49Å; L49-V74 VanDerWaalsContact CD1-CG1 3.49Å; V74-V76 HydrophobicContact CB-CG2 4.07Å; V74-V76 HydrophobicContact CG2-CG2 3.71Å; V74-M82 HydrophobicContact CB-CE 4.18Å; V74-M82 HydrophobicContact CB-SD 3.73Å; V74-M82 HydrophobicContact CG1-CE 3.5Å; V74-M82 VanDerWaalsContact CG1-CE 3.5Å; V74-M82 HydrophobicContact CG1-SD 3.63Å; V74-V84 HydrophobicContact CG1-CG2 3.68Å; V74-I397 HydrophobicContact CG2-CD1 4.23Å; V74-L422 HydrophobicContact CG1-CD1 4.1Å; V74-L422 HydrophobicContact CG2-CD1 4.05Å; V74-L422 HydrophobicContact CG2-CG 4.4Å; V74-G423 PolarHBondContact N-O 3.5Å; V74-V424 HydrophobicContact CG2-CB 4.3Å; V74-V424 HydrophobicContact CG2-CG1 4.25Å; V74-V424 HydrophobicContact CG2-CG2 3.93Å; V74-Q425 PolarHBondContact O-N 3.37Å
75K91.3Very high89.1Confident82 Ų8237.8 Ų37.836%0.35721%0.211SC..EExtended strand (participates in β ladder)trans-102.7113.6162.8-77.3-179179.2-1790107.8S47 V48 L50 Q425 A427S47-K75 CarbonylContact C-O 3.52Å; S47-K75 WeakPolarHBondContact CA-O 2.95Å; V48-K75 HydrophobicContact CG2-CB 3.81Å; V48-K75 HydrophobicContact CG2-CD 4.36Å; V48-K75 PolarHBondContact N-O 2.96Å; V48-K75 PolarHBondContact O-N 2.03Å; L50-K75 HydrophobicContact CD1-CG 4.14Å; L50-K75 HydrophobicContact CD2-CD 4.03Å; L50-K75 HydrophobicContact CD2-CG 4.11Å; L50-K75 HydrophobicContact CG-CG 4.36Å; K75-Q425 CarbonylContact C-O 3.18Å; K75-Q425 WeakPolarHBondContact CA-O 3.34Å; K75-Q425 HydrophobicContact CG-CB 3.93Å; K75-A427 HydrophobicContact CB-CB 4.26Å
76V91.6Very high90.1Very high0 Ų034.3 Ų34.30%019%0.193CC..EExtended strand (participates in β ladder)trans-108.8129.3-175.7-176.50000109.6V74 M82 I397 A399 V424 Q425 T426 A427V74-V76 HydrophobicContact CB-CG2 4.07Å; V74-V76 HydrophobicContact CG2-CG2 3.71Å; V76-M82 HydrophobicContact CG1-CB 4.41Å; V76-M82 HydrophobicContact CG2-CB 4.08Å; V76-M82 HydrophobicContact CG2-SD 4.1Å; V76-I397 HydrophobicContact CG2-CG2 4.21Å; V76-A399 HydrophobicContact CG1-CB 4.36Å; V76-V424 HydrophobicContact CB-CG1 4.32Å; V76-V424 HydrophobicContact CG2-CG1 3.97Å; V76-Q425 PolarHBondContact N-O 2.92Å; V76-T426 VanDerWaalsContact O-CA 3.32Å; V76-T426 WeakPolarHBondContact O-CA 3.49Å; V76-A427 PolarHBondContact O-N 2.93Å
77R88.2Confident90.5Very high25 Ų2537.2 Ų37.29%0.09421%0.211CC..  trans-68.7133.1172-174.6-159.8179.9130.8-4.8110.3P5 C7 D44 V45 S47 G79 G80P5-R77 PolarHBondContact O-NE 3.01Å; C7-R77 PolarHBondContact O-NH2 2.91Å; D44-R77 IonicContact OD1-CZ 2.73Å; D44-R77 IonicContact OD1-NH1 3.6Å; D44-R77 PolarHBondContact OD1-NH1 3.32Å; V45-R77 VanDerWaalsContact O-CD 3.25Å; V45-R77 WeakPolarHBondContact O-CD 3.44Å; V45-R77 PolarHBondContact O-NH1 3.24Å; S47-R77 PolarHBondContact OG-N 3.3Å; R77-G79 PolarHBondContact O-N 3.28Å; R77-G80 PolarHBondContact O-N 3.36Å
78P87.5Confident90.6Very high34 Ų3437.3 Ų37.322%0.22121%0.212CC..THydrogen-bonded Turntrans-55135.6174.5-23.732000112.7G80 A399 C428P78-G80 PolarHBondContact O-N 2.02Å; P78-G80 VanDerWaalsContact O-N 3.15Å; P78-A399 CarbonylContact C-O 3.56Å; P78-A399 WeakPolarHBondContact CA-O 3.24Å; P78-C428 WeakPolarHBondContact CG-SG 3.43Å
79G82.7Confident90.5Very high24 Ų2437.7 Ų37.725%0.24721%0.208CC..THydrogen-bonded Turntrans76.5-18.3-176.500000115R77 A399R77-G79 PolarHBondContact O-N 3.28Å; G79-A399 PolarHBondContact N-O 2.87Å
80G84.2Confident90.2Very high14 Ų1436.5 Ų36.514%0.14420%0.2CC..  trans-80.4149172.300000111.9R77 P78 K398R77-G80 PolarHBondContact O-N 3.36Å; P78-G80 PolarHBondContact O-N 2.02Å; P78-G80 VanDerWaalsContact O-N 3.15Å; G80-K398 WeakPolarHBondContact O-CA 3.4Å
81T89.2Confident89.9Confident96 Ų9636.5 Ų36.559%0.58920%0.203SC*.EExtended strand (participates in β ladder)trans-101.9132.6173.451.60000109.9I397 K398T81-I397 CarbonylContact C-O 3.54Å; T81-I397 WeakPolarHBondContact CA-O 3.41Å; T81-K398 HydrophobicContact CG2-CB 4.13Å; T81-K398 HydrophobicContact CG2-CD 4.03Å; T81-K398 HydrophobicContact CG2-CG 4.43Å
82M90.9Very high89.3Confident24 Ų2439.4 Ų39.412%0.11822%0.224CC..EExtended strand (participates in β ladder)trans-119.5133.3173-175.9172.4179.600110.1L49 V74 V76 V84 S396 I397L49-M82 HydrophobicContact CB-CE 3.9Å; L49-M82 HydrophobicContact CD1-CE 4.08Å; V74-M82 HydrophobicContact CB-CE 4.18Å; V74-M82 HydrophobicContact CB-SD 3.73Å; V74-M82 HydrophobicContact CG1-CE 3.5Å; V74-M82 VanDerWaalsContact CG1-CE 3.5Å; V74-M82 HydrophobicContact CG1-SD 3.63Å; V76-M82 HydrophobicContact CG1-CB 4.41Å; V76-M82 HydrophobicContact CG2-CB 4.08Å; V76-M82 HydrophobicContact CG2-SD 4.1Å; M82-V84 HydrophobicContact CE-CG2 4.45Å; M82-V84 HydrophobicContact CG-CG2 4.44Å; M82-S396 CarbonylContact O-C 3.56Å; M82-S396 WeakPolarHBondContact O-CA 3.38Å; M82-I397 PolarHBondContact N-O 3.13Å; M82-I397 PolarHBondContact O-N 3.03Å
83M92.9Very high88.9Confident76 Ų7640.1 Ų40.137%0.37423%0.229SC..EExtended strand (participates in β ladder)trans-97.6131.4175.8-60.4-57.6-64.900110F367 Q394 I395 S396M83-F367 HydrophobicContact CE-CD2 3.88Å; M83-F367 HydrophobicContact CE-CE2 4.27Å; M83-Q394 HydrophobicContact CE-CB 3.59Å; M83-Q394 HydrophobicContact CE-CG 4.02Å; M83-I395 WeakPolarHBondContact CA-O 3.32Å; M83-S396 WeakPolarHBondContact SD-CA 3.31Å; M83-S396 WeakPolarHBondContact SD-CB 3.15Å; M83-S396 PolarHBondContact SD-OG 3.4Å; M83-S396 VanDerWaalsContact SD-OG 3.34Å
84V94.3Very high88.6Confident4 Ų440.1 Ų40.12%0.02423%0.227CC..EExtended strand (participates in β ladder)trans-125133.1176.3-174.60000109.2Q72 V74 M82 F86 I395 I397 L422Q72-V84 HydrophobicContact CG-CG1 4.46Å; V74-V84 HydrophobicContact CG1-CG2 3.68Å; M82-V84 HydrophobicContact CE-CG2 4.45Å; M82-V84 HydrophobicContact CG-CG2 4.44Å; V84-F86 HydrophobicContact CB-CE2 4.1Å; V84-F86 HydrophobicContact CG1-CD2 4.33Å; V84-F86 HydrophobicContact CG1-CE2 3.55Å; V84-F86 HydrophobicContact CG1-CZ 4.01Å; V84-I395 PolarHBondContact N-O 2.83Å; V84-I395 PolarHBondContact O-N 2.84Å; V84-I397 HydrophobicContact CB-CD1 4.32Å; V84-I397 HydrophobicContact CG2-CD1 3.62Å; V84-L422 HydrophobicContact CB-CD2 4.16Å; V84-L422 HydrophobicContact CG1-CD1 4.34Å; V84-L422 HydrophobicContact CG1-CD2 4.28Å; V84-L422 HydrophobicContact CG2-CD2 4.13Å
85N94.4Very high88.5Confident97 Ų9740.7 Ų40.752%0.51923%0.231SC..EExtended strand (participates in β ladder)trans-98.2132.4-174.1-63.1-20.4000111.1Y393 Q394N85-Y393 CarbonylContact C-O 3.59Å; N85-Y393 VanDerWaalsContact CA-O 3.31Å; N85-Y393 WeakPolarHBondContact CA-O 3.41Å; N85-Q394 WeakPolarHBondContact OD1-CG 3.42Å
86F94.4Very high88.6Confident2 Ų236.8 Ų36.81%0.00921%0.214CC..EExtended strand (participates in β ladder)trans-123.2152.6169.3-64.9-97.3000108.8L67 T68 P69 V84 Y393 I395 L411 A420 L422L67-F86 HydrophobicContact CD1-CB 4.29Å; T68-F86 CarbonylContact O-C 3.57Å; T68-F86 WeakPolarHBondContact O-CA 3.35Å; P69-F86 HydrophobicContact CG-CD1 4.17Å; P69-F86 HydrophobicContact CG-CE1 3.99Å; P69-F86 WeakPolarHBondContact O-CD1 3.36Å; P69-F86 VanDerWaalsContact O-CE1 3.3Å; P69-F86 WeakPolarHBondContact O-CE1 3.06Å; V84-F86 HydrophobicContact CB-CE2 4.1Å; V84-F86 HydrophobicContact CG1-CD2 4.33Å; V84-F86 HydrophobicContact CG1-CE2 3.55Å; V84-F86 HydrophobicContact CG1-CZ 4.01Å; F86-Y393 PolarHBondContact N-O 3.41Å; F86-Y393 PolarHBondContact O-N 2.84Å; F86-I395 HydrophobicContact CD2-CG1 3.59Å; F86-I395 HydrophobicContact CE2-CB 4.41Å; F86-I395 HydrophobicContact CE2-CG1 3.84Å; F86-L411 HydrophobicContact CD1-CD1 4.04Å; F86-L411 HydrophobicContact CD2-CD1 3.56Å; F86-L411 HydrophobicContact CE1-CD1 3.92Å; F86-L411 HydrophobicContact CE2-CD1 3.42Å; F86-L411 VanDerWaalsContact CE2-CD1 3.42Å; F86-L411 HydrophobicContact CG-CD1 3.88Å; F86-L411 HydrophobicContact CZ-CD1 3.62Å; F86-A420 HydrophobicContact CD1-CB 3.84Å; F86-A420 HydrophobicContact CE1-CB 3.69Å; F86-L422 HydrophobicContact CE2-CD2 4.16Å; F86-L422 HydrophobicContact CZ-CB 4.25Å; F86-L422 HydrophobicContact CZ-CD2 4.24Å
87T92.3Very high88.7Confident63 Ų6336.8 Ų36.839%0.38721%0.214SC..EExtended strand (participates in β ladder)trans-127.6125.3175.7-58.20000108.3T68 I391T68-T87 PolarHBondContact N-O 2.03Å; T68-T87 PolarHBondContact O-N 2.68Å; T87-I391 WeakPolarHBondContact CA-O 3.45Å
88F91.7Very high89.1Confident5 Ų535.6 Ų35.62%0.02221%0.209CC..EExtended strand (participates in β ladder)trans-100.3126.5169.3177.8-101.4000108.9Q66 L67 A351 K390 I391 Y393 M413 L416Q66-F88 HydrophobicContact CB-CD2 3.91Å; Q66-F88 HydrophobicContact CB-CE2 3.48Å; Q66-F88 VanDerWaalsContact CB-CE2 3.48Å; Q66-F88 HydrophobicContact CB-CZ 4.25Å; Q66-F88 HydrophobicContact CG-CE2 4.45Å; Q66-F88 CarbonylContact O-C 3.58Å; Q66-F88 VanDerWaalsContact O-CA 3.31Å; Q66-F88 WeakPolarHBondContact O-CA 3.25Å; L67-F88 HydrophobicContact CB-CD2 4.43Å; L67-F88 HydrophobicContact CD1-CB 3.95Å; L67-F88 HydrophobicContact CD1-CD2 4.44Å; F88-A351 HydrophobicContact CD1-CB 4.49Å; F88-A351 HydrophobicContact CE1-CB 4.25Å; F88-K390 CarbonylContact O-C 3.6Å; F88-K390 WeakPolarHBondContact O-CA 3.41Å; F88-I391 HydrophobicContact CB-CB 4.4Å; F88-I391 HydrophobicContact CD1-CD1 4.16Å; F88-I391 PolarHBondContact N-O 2.84Å; F88-I391 PolarHBondContact O-N 3.5Å; F88-Y393 HydrophobicContact CB-CD2 4.24Å; F88-Y393 HydrophobicContact CB-CE2 3.71Å; F88-M413 HydrophobicContact CB-SD 4.46Å; F88-M413 HydrophobicContact CD1-CE 4.11Å; F88-M413 HydrophobicContact CD2-CE 3.94Å; F88-M413 HydrophobicContact CD2-CG 3.72Å; F88-M413 HydrophobicContact CD2-SD 3.77Å; F88-M413 HydrophobicContact CE1-CE 4.15Å; F88-M413 HydrophobicContact CE2-CE 3.98Å; F88-M413 HydrophobicContact CE2-CG 3.72Å; F88-M413 HydrophobicContact CE2-SD 4.19Å; F88-M413 HydrophobicContact CG-CE 4Å; F88-M413 HydrophobicContact CG-SD 4.1Å; F88-M413 HydrophobicContact CZ-CE 4.08Å; F88-L416 HydrophobicContact CE2-CD1 3.99Å; F88-L416 HydrophobicContact CZ-CD1 3.78Å
89Q87.5Confident89.5Confident87 Ų8734 Ų3441%0.40720%0.199SC..EExtended strand (participates in β ladder)trans-124.1118.7174.1-176.71711.900109Q66 G389 K390Q66-Q89 WeakPolarHBondContact CA-O 3.46Å; Q66-Q89 VanDerWaalsContact CB-O 3.31Å; Q66-Q89 WeakPolarHBondContact CB-O 3.03Å; Q66-Q89 WeakPolarHBondContact CG-O 3.39Å; Q66-Q89 PolarHBondContact O-N 3.12Å; Q89-G389 WeakPolarHBondContact CA-O 3.33Å; Q89-K390 HydrophobicContact CB-CG 4.22Å; Q89-K390 VanDerWaalsContact CD-CE 3.44Å; Q89-K390 HydrophobicContact CG-CG 3.99Å
90S83.6Confident90.1Very high12 Ų1233 Ų338%0.08419%0.187CC..  trans-71.2140.7178.351.50000111.2H385 P386 G388 G389S90-H385 WeakPolarHBondContact CB-NE2 3.41Å; S90-H385 PolarHBondContact OG-NE2 3.11Å; S90-P386 PolarHBondContact OG-O 3.03Å; S90-G388 VanDerWaalsContact O-CA 3.28Å; S90-G388 WeakPolarHBondContact O-CA 3.43Å; S90-G388 PolarHBondContact OG-N 2.96Å; S90-G389 PolarHBondContact N-O 3.23Å; S90-G389 PolarHBondContact OG-N 2.85Å
91I81.3Confident90.6Very high50 Ų5032.3 Ų32.326%0.25618%0.18SC..  trans-92.6135.7174.9-66164.4000109.3D64 Q66 Y94D64-I91 HydrophobicContact CB-CD1 3.59Å; Q66-I91 HydrophobicContact CG-CD1 3.63Å; Q66-I91 HydrophobicContact CG-CG1 3.89Å; Q66-I91 VanDerWaalsContact OE1-N 3.12Å; I91-Y94 HydrophobicContact CB-CD2 4.42Å; I91-Y94 HydrophobicContact CD1-CD2 4.47Å
92S77.4Confident90.8Very high86 Ų8627.9 Ų27.960%0.60115%0.154SC*.THydrogen-bonded Turntrans-76.4-32.9-175.153.30000115.2V387S92-V387 VanDerWaalsContact CA-CG1 3.44Å
93D84.3Confident90.9Very high49 Ų4926.8 Ų26.826%0.26215%0.148SC..THydrogen-bonded Turntrans-113.253.3179-167.213.4000110.5T130 K131D93-T130 WeakPolarHBondContact OD1-CA 3.42Å; D93-T130 PolarHBondContact OD1-OG1 3.04Å; D93-K131 PolarHBondContact OD1-N 3.27Å; D93-K131 WeakPolarHBondContact OD2-CD 3.01Å; D93-K131 IonicContact OD2-NZ 2.9Å
94Y87.2Confident90.9Very high13 Ų1323.4 Ų23.45%0.05113%0.131CC..  trans-75.6141.5179.6-164.6-106.9000110.8D64 I91 T130 G227 R229 L416D64-Y94 HydrophobicContact CB-CE2 4.41Å; I91-Y94 HydrophobicContact CB-CD2 4.42Å; I91-Y94 HydrophobicContact CD1-CD2 4.47Å; Y94-T130 WeakPolarHBondContact O-CB 3.02Å; Y94-T130 PolarHBondContact O-OG1 2.86Å; Y94-G227 WeakPolarHBondContact OH-CA 3.36Å; Y94-G227 PolarHBondContact OH-O 3.33Å; Y94-G227 VanDerWaalsContact OH-O 3.1Å; Y94-R229 HydrophobicContact CD1-CB 3.9Å; Y94-R229 HydrophobicContact CE1-CB 4Å; Y94-R229 VanDerWaalsContact CE1-N 3.35Å; Y94-L416 HydrophobicContact CE1-CD2 4.08Å
95P91.5Very high90.7Very high12 Ų1223.3 Ų23.38%0.07813%0.131CC..  trans-61.1138.8177.7-15.626.7000112.2K132 A228 R229P95-K132 HydrophobicContact CB-CB 3.97Å; P95-K132 HydrophobicContact CB-CD 4.27Å; P95-K132 HydrophobicContact CG-CB 4.39Å; P95-K132 HydrophobicContact CG-CD 3.78Å; P95-A228 HydrophobicContact CB-CB 3.93Å; P95-A228 WeakPolarHBondContact O-CA 3.22Å; P95-R229 PolarHBondContact O-N 2.83Å
96V92.7Very high90.3Very high0 Ų022.1 Ų22.10%012%0.12CC..EExtended strand (participates in β ladder)trans-122.8128.8177.4178.80000110M126 T130 K132 L133 Q134 R225 R229 I231 Y344V96-M126 HydrophobicContact CG1-CE 4.02Å; V96-T130 HydrophobicContact CB-CG2 3.79Å; V96-T130 HydrophobicContact CG2-CG2 3.59Å; V96-K132 PolarHBondContact N-O 3.12Å; V96-K132 VanDerWaalsContact N-O 3.15Å; V96-L133 HydrophobicContact CB-CD1 4.36Å; V96-L133 HydrophobicContact CG1-CD1 4.32Å; V96-L133 WeakPolarHBondContact O-CA 2.99Å; V96-Q134 PolarHBondContact O-N 2.76Å; V96-R225 PolarHBondContact O-NH2 3.47Å; V96-R229 HydrophobicContact CG2-CB 4.43Å; V96-I231 HydrophobicContact CG1-CD1 4.18Å; V96-Y344 HydrophobicContact CG1-CE2 4.35Å; V96-Y344 HydrophobicContact CG2-CE2 3.97Å
97D95.2Very high89.8Confident0 Ų025.8 Ų25.80%014%0.142CC..EExtended strand (participates in β ladder)trans-106.1116.1169.8-70.9-6000108L182 W224 R225 R229 I231D97-L182 HydrophobicContact CB-CD1 3.89Å; D97-L182 HydrophobicContact CB-CD2 3.96Å; D97-W224 HydrophobicContact CB-CE3 3.58Å; D97-W224 HydrophobicContact CB-CZ3 3.5Å; D97-W224 VanDerWaalsContact CB-CZ3 3.5Å; D97-R225 IonicContact OD1-CZ 3.92Å; D97-R225 IonicContact OD1-NE 2.74Å; D97-R225 PolarHBondContact OD1-NE 3.1Å; D97-R225 IonicContact OD1-NH2 3.81Å; D97-R225 PolarHBondContact OD1-NH2 2.89Å; D97-R225 WeakPolarHBondContact OD2-CB 3.33Å; D97-R225 PolarHBondContact OD2-N 2.84Å; D97-R225 IonicContact OD2-NE 2.61Å; D97-R229 PolarHBondContact N-O 2.87Å; D97-I231 PolarHBondContact O-N 3.44Å
98L95.2Very high89.4Confident0 Ų022.9 Ų22.90%013%0.125CC..EExtended strand (participates in β ladder)trans-113.1103.4-178-176.661.7000110.1F100 I122 M126 L133 Q134 M135 G136 I231 L233 L340L98-F100 HydrophobicContact CD2-CD2 4.46Å; L98-F100 HydrophobicContact CD2-CE2 3.46Å; L98-F100 VanDerWaalsContact CD2-CE2 3.46Å; L98-F100 HydrophobicContact CD2-CZ 3.91Å; L98-F100 HydrophobicContact CG-CD2 4.14Å; L98-F100 HydrophobicContact CG-CE2 3.59Å; L98-F100 HydrophobicContact CG-CZ 4.38Å; L98-I122 HydrophobicContact CD2-CG2 4.42Å; L98-M126 HydrophobicContact CD2-CE 4.44Å; L98-L133 HydrophobicContact CB-CD1 4.29Å; L98-Q134 PolarHBondContact N-O 2.95Å; L98-M135 HydrophobicContact CB-CG 4.39Å; L98-M135 VanDerWaalsContact O-CA 3.27Å; L98-M135 WeakPolarHBondContact O-CA 2.96Å; L98-G136 PolarHBondContact O-N 3.01Å; L98-I231 WeakPolarHBondContact CA-O 3.15Å; L98-I231 HydrophobicContact CD1-CB 4.03Å; L98-I231 HydrophobicContact CD1-CG2 3.85Å; L98-L233 HydrophobicContact CD1-CB 4.18Å; L98-L340 HydrophobicContact CD1-CD1 3.93Å; L98-L340 HydrophobicContact CD2-CD1 4.11Å; L98-L340 HydrophobicContact CD2-CD2 3.61Å; L98-L340 HydrophobicContact CD2-CG 4.5Å
99Y97.1Very high88.9Confident0 Ų026 Ų260%014%0.14CC..EExtended strand (participates in β ladder)trans-97115.9177.4-166.5-98.5000110.5L101 F137 G138 Y176 H178 V215 I222 W224 I231 V232 L233Y99-L101 HydrophobicContact CD1-CB 4.29Å; Y99-L101 HydrophobicContact CE1-CB 4.39Å; Y99-L101 HydrophobicContact CE1-CD1 4.32Å; Y99-L101 PolarHBondContact O-N 2.76Å; Y99-F137 VanDerWaalsContact OH-C 3.29Å; Y99-F137 PolarHBondContact OH-O 3.26Å; Y99-F137 VanDerWaalsContact OH-O 3.05Å; Y99-G138 WeakPolarHBondContact OH-CA 3.01Å; Y99-G138 PolarHBondContact OH-N 3.12Å; Y99-Y176 PolarHBondContact OH-OH 2.97Å; Y99-H178 AromaticContact CE2-CE1 3.84Å; Y99-H178 AromaticContact CE2-ND1 3.9Å; Y99-H178 AromaticContact CZ-ND1 3.78Å; Y99-H178 PolarHBondContact OH-ND1 2.04Å; Y99-V215 HydrophobicContact CD1-CG1 3.86Å; Y99-V215 HydrophobicContact CD1-CG2 3.95Å; Y99-V215 HydrophobicContact CE1-CG1 4.2Å; Y99-V215 HydrophobicContact CE1-CG2 3.49Å; Y99-V215 VanDerWaalsContact CE1-CG2 3.49Å; Y99-V215 HydrophobicContact CG-CG1 4.46Å; Y99-I222 HydrophobicContact CD2-CG2 3.6Å; Y99-I222 HydrophobicContact CE2-CD1 4.19Å; Y99-I222 HydrophobicContact CE2-CG2 3.83Å; Y99-I222 HydrophobicContact CG-CG2 4.16Å; Y99-W224 HydrophobicContact CG-CH2 4.49Å; Y99-I231 PolarHBondContact N-O 3.05Å; Y99-V232 CarbonylContact O-C 3.54Å; Y99-V232 VanDerWaalsContact O-CA 3.32Å; Y99-V232 WeakPolarHBondContact O-CA 3.27Å; Y99-L233 PolarHBondContact O-N 3.25Å
100F94.8Very high88.4Confident2 Ų226 Ų261%0.00914%0.143CC..EExtended strand (participates in β ladder)trans-81.2114.2174.6-78-108.4000108.6L98 V115 I122 M135 G136 F137 G138 F189 L233L98-F100 HydrophobicContact CD2-CD2 4.46Å; L98-F100 HydrophobicContact CD2-CE2 3.46Å; L98-F100 VanDerWaalsContact CD2-CE2 3.46Å; L98-F100 HydrophobicContact CD2-CZ 3.91Å; L98-F100 HydrophobicContact CG-CD2 4.14Å; L98-F100 HydrophobicContact CG-CE2 3.59Å; L98-F100 HydrophobicContact CG-CZ 4.38Å; F100-V115 HydrophobicContact CD1-CG1 4.16Å; F100-V115 HydrophobicContact CE1-CG1 4.21Å; F100-I122 HydrophobicContact CE1-CD1 4.05Å; F100-I122 HydrophobicContact CZ-CD1 3.87Å; F100-I122 HydrophobicContact CZ-CG2 4.12Å; F100-M135 HydrophobicContact CD2-CE 4.09Å; F100-M135 HydrophobicContact CE2-CE 3.36Å; F100-M135 HydrophobicContact CZ-CE 3.88Å; F100-G136 PolarHBondContact N-O 2.79Å; F100-F137 HydrophobicContact CB-CD2 3.72Å; F100-F137 HydrophobicContact CB-CE2 4.35Å; F100-F137 CarbonylContact O-C 3.56Å; F100-F137 WeakPolarHBondContact O-CA 3.01Å; F100-G138 PolarHBondContact O-N 3.18Å; F100-F189 HydrophobicContact CB-CE2 4.3Å; F100-F189 HydrophobicContact CB-CZ 4.21Å; F100-F189 HydrophobicContact CD1-CZ 4.25Å; F100-F189 AromaticContact CD2-CE2 3.81Å; F100-F189 HydrophobicContact CD2-CE2 3.81Å; F100-F189 AromaticContact CD2-CZ 3.66Å; F100-F189 HydrophobicContact CD2-CZ 3.66Å; F100-F189 HydrophobicContact CE2-CE2 4.47Å; F100-F189 HydrophobicContact CE2-CZ 4.09Å; F100-F189 HydrophobicContact CG-CE2 4.16Å; F100-F189 AromaticContact CG-CZ 3.78Å; F100-F189 HydrophobicContact CG-CZ 3.78Å; F100-L233 HydrophobicContact CD1-CD2 3.72Å; F100-L233 HydrophobicContact CE1-CD2 3.28Å; F100-L233 HydrophobicContact CZ-CD2 3.73Å
101L95.8Very high88.2Confident0 Ų026 Ų260%014%0.143CC..EExtended strand (participates in β ladder)trans-111.9102.8175.1-17760.3000107.8Y99 F140 Y176 A211 L212 V215 V232 L233 F234 A235Y99-L101 HydrophobicContact CD1-CB 4.29Å; Y99-L101 HydrophobicContact CE1-CB 4.39Å; Y99-L101 HydrophobicContact CE1-CD1 4.32Å; Y99-L101 PolarHBondContact O-N 2.76Å; L101-F140 HydrophobicContact CD1-CD1 3.74Å; L101-F140 HydrophobicContact CD1-CE1 4.38Å; L101-F140 HydrophobicContact CD2-CD1 4.44Å; L101-F140 HydrophobicContact CG-CD1 3.68Å; L101-F140 HydrophobicContact CG-CE1 3.83Å; L101-Y176 HydrophobicContact CD1-CD2 4.01Å; L101-Y176 HydrophobicContact CD1-CE2 3.58Å; L101-A211 HydrophobicContact CD1-CB 4.04Å; L101-A211 HydrophobicContact CD2-CB 4.12Å; L101-L212 HydrophobicContact CD2-CB 4.15Å; L101-L212 HydrophobicContact CD2-CD1 4.32Å; L101-V215 HydrophobicContact CD1-CG2 4.2Å; L101-V215 HydrophobicContact CD2-CG2 4.19Å; L101-V232 HydrophobicContact CB-CG1 3.66Å; L101-V232 HydrophobicContact CD2-CG1 4.12Å; L101-L233 PolarHBondContact N-O 3.09Å; L101-F234 HydrophobicContact CD2-CD2 3.97Å; L101-F234 HydrophobicContact CD2-CE2 4.36Å; L101-F234 HydrophobicContact CG-CD2 4.39Å; L101-F234 CarbonylContact O-C 3.55Å; L101-F234 WeakPolarHBondContact O-CA 3.43Å; L101-A235 PolarHBondContact O-N 2.7Å
102T93Very high87.9Confident4 Ų424.3 Ų24.33%0.02513%0.134CC..EExtended strand (participates in β ladder)trans-117.9136.8-167.1-54.50000111.2L104 M108 G138 A139 F140 A235T102-L104 PolarHBondContact O-N 3.04Å; T102-M108 HydrophobicContact CG2-CE 4.37Å; T102-G138 PolarHBondContact N-O 3.1Å; T102-A139 VanDerWaalsContact O-CA 3.25Å; T102-A139 WeakPolarHBondContact O-CA 3.5Å; T102-F140 VanDerWaalsContact C-CE1 3.49Å; T102-F140 PolarHBondContact O-N 3.45Å; T102-A235 HydrophobicContact CG2-CB 4.26Å
103D93.2Very high88Confident0 Ų027.4 Ų27.40%014%0.139CC..EExtended strand (participates in β ladder)trans-64.3123167.5-174.7-10.9000110.2S105 M108 F140 A235 S236D103-S105 WeakPolarHBondContact OD1-CB 3.31Å; D103-S105 PolarHBondContact OD1-N 2.89Å; D103-S105 PolarHBondContact OD1-OG 3.04Å; D103-M108 HydrophobicContact CB-CG 3.96Å; D103-M108 VanDerWaalsContact O-CB 3.23Å; D103-M108 WeakPolarHBondContact O-CB 3.26Å; D103-F140 WeakPolarHBondContact CA-O 3.37Å; D103-F140 HydrophobicContact CB-CE1 4.4Å; D103-F140 HydrophobicContact CB-CE2 3.8Å; D103-F140 HydrophobicContact CB-CZ 3.74Å; D103-A235 VanDerWaalsContact CB-O 3.32Å; D103-A235 WeakPolarHBondContact CB-O 3.37Å; D103-A235 PolarHBondContact N-O 3.25Å; D103-S236 PolarHBondContact OD2-OG 3.16Å
104L92.3Very high87.8Confident5 Ų525.9 Ų25.93%0.02613%0.131CC..  trans-109.923.9176.9-73.6-164.9000112.5T102 L112 A139 F140 V141 F174 A196 P198 S199T102-L104 PolarHBondContact O-N 3.04Å; L104-L112 HydrophobicContact CD2-CD1 3.92Å; L104-L112 HydrophobicContact CD2-CD2 3.72Å; L104-L112 HydrophobicContact CD2-CG 4.28Å; L104-A139 HydrophobicContact CB-CB 4.29Å; L104-A139 HydrophobicContact CD1-CB 3.26Å; L104-A139 HydrophobicContact CG-CB 3.53Å; L104-F140 PolarHBondContact N-O 2.71Å; L104-V141 HydrophobicContact CB-CG2 4.2Å; L104-F174 HydrophobicContact CB-CZ 4.37Å; L104-F174 HydrophobicContact CD1-CZ 4.43Å; L104-A196 HydrophobicContact CD1-CB 4.09Å; L104-P198 WeakPolarHBondContact O-CA 3.33Å; L104-S199 PolarHBondContact O-N 2.03Å
105S89.5Confident87.3Confident2 Ų225.7 Ų25.71%0.01413%0.131CC..BIsolated β-bridgetrans-53.9156.3163.868.90000109.9D103 T107 M108 S199D103-S105 WeakPolarHBondContact OD1-CB 3.31Å; D103-S105 PolarHBondContact OD1-N 2.89Å; D103-S105 PolarHBondContact OD1-OG 3.04Å; S105-T107 PolarHBondContact O-N 3.45Å; S105-T107 VanDerWaalsContact O-N 3.09Å; S105-T107 PolarHBondContact OG-OG1 3.07Å; S105-M108 PolarHBondContact O-N 3.19Å; S105-M108 VanDerWaalsContact O-N 3.09Å; S105-S199 CarbonylContact C-O 3.58Å
106Y85.6Confident86.7Confident72 Ų7225.2 Ų25.228%0.28213%0.129SC..G310 helixtrans-57.6-27-179.4170.2-95.9000112.6M108 I109 V163 L168 S199Y106-M108 VanDerWaalsContact C-N 3.27Å; Y106-M108 PolarHBondContact O-N 3.46Å; Y106-I109 WeakPolarHBondContact O-CG2 3.41Å; Y106-V163 HydrophobicContact CD1-CB 4.46Å; Y106-V163 HydrophobicContact CD1-CG1 3.43Å; Y106-V163 VanDerWaalsContact CD1-CG1 3.43Å; Y106-V163 HydrophobicContact CE1-CB 4.39Å; Y106-V163 HydrophobicContact CE1-CG1 3.22Å; Y106-V163 HydrophobicContact CE2-CG1 4.4Å; Y106-V163 HydrophobicContact CG-CG1 4.11Å; Y106-L168 HydrophobicContact CD2-CD2 3.59Å; Y106-L168 HydrophobicContact CE2-CD2 3.23Å; Y106-S199 PolarHBondContact N-O 3.32Å
107T84.5Confident86.2Confident79 Ų7933 Ų3349%0.48516%0.158SC..G310 helixtrans-71-21.3-179.151.90000113S105 D237S105-T107 PolarHBondContact O-N 3.45Å; S105-T107 VanDerWaalsContact O-N 3.09Å; S105-T107 PolarHBondContact OG-OG1 3.07Å; T107-D237 WeakPolarHBondContact CB-OD2 3.34Å; T107-D237 PolarHBondContact OG1-OD1 3.4Å; T107-D237 PolarHBondContact OG1-OD2 3.08Å
108M84.8Confident85.7Confident3 Ų333.9 Ų33.92%0.01516%0.163CC..G310 helixtrans-92.99.6-179.2-71-70.7-60.300114.5T102 D103 S105 Y106 D110 D111 L112 D237T102-M108 HydrophobicContact CG2-CE 4.37Å; D103-M108 HydrophobicContact CB-CG 3.96Å; D103-M108 VanDerWaalsContact O-CB 3.23Å; D103-M108 WeakPolarHBondContact O-CB 3.26Å; S105-M108 PolarHBondContact O-N 3.19Å; S105-M108 VanDerWaalsContact O-N 3.09Å; Y106-M108 VanDerWaalsContact C-N 3.27Å; Y106-M108 PolarHBondContact O-N 3.46Å; M108-D110 PolarHBondContact O-N 2.92Å; M108-D111 HydrophobicContact CE-CB 3.81Å; M108-D111 PolarHBondContact O-N 2.78Å; M108-D111 HydrophobicContact SD-CB 4.37Å; M108-L112 PolarHBondContact O-N 3.36Å; M108-D237 WeakPolarHBondContact CG-OD1 3.47Å; M108-D237 HydrophobicContact SD-CB 3.75Å
109I80.8Confident85.1Confident69 Ų6933.9 Ų33.935%0.35416%0.163SC..Hα-helixtrans-62.9-41.3-172-168176.3000113.7Y106 P198Y106-I109 WeakPolarHBondContact O-CG2 3.41Å; I109-P198 HydrophobicContact CD1-CG 4.04Å; I109-P198 HydrophobicContact CG1-CG 4.33Å
110D77Confident84.7Confident88 Ų8837.8 Ų37.847%0.47118%0.183SC..Hα-helixtrans-75.1-32.8178.854.9-21.1000112.1M108 T114M108-D110 PolarHBondContact O-N 2.92Å; D110-T114 PolarHBondContact O-N 3.39Å; D110-T114 PolarHBondContact O-OG1 3.49Å
111D79.1Confident84.3Confident13 Ų1341.3 Ų41.37%0.0720%0.202CC..Hα-helixtrans-66-40.1173.2-74.8-43.2000112.4M108 E113 T114 V115 S333M108-D111 HydrophobicContact CE-CB 3.81Å; M108-D111 PolarHBondContact O-N 2.78Å; M108-D111 HydrophobicContact SD-CB 4.37Å; D111-E113 PolarHBondContact O-N 3.37Å; D111-T114 PolarHBondContact O-N 3.17Å; D111-T114 VanDerWaalsContact O-N 3.12Å; D111-V115 WeakPolarHBondContact O-CG2 2.98Å; D111-V115 PolarHBondContact O-N 2.05Å; D111-S333 WeakPolarHBondContact CB-OG 3.06Å; D111-S333 VanDerWaalsContact OD1-CB 3.25Å; D111-S333 WeakPolarHBondContact OD1-CB 3.36Å; D111-S333 PolarHBondContact OD1-N 2.93Å; D111-S333 PolarHBondContact OD1-OG 2.8Å
112L75.4Confident83.9Confident14 Ų1441.3 Ų41.37%0.07320%0.202CC..Hα-helixtrans-60.3-42.6176.8-178.367.2000112.4L104 M108 T114 V115 S116 F137 A196L104-L112 HydrophobicContact CD2-CD1 3.92Å; L104-L112 HydrophobicContact CD2-CD2 3.72Å; L104-L112 HydrophobicContact CD2-CG 4.28Å; M108-L112 PolarHBondContact O-N 3.36Å; L112-T114 VanDerWaalsContact C-N 3.26Å; L112-T114 PolarHBondContact O-N 3.34Å; L112-V115 PolarHBondContact O-N 3.49Å; L112-S116 PolarHBondContact O-N 2.74Å; L112-F137 HydrophobicContact CD1-CE2 4.46Å; L112-F137 HydrophobicContact CD1-CZ 3.81Å; L112-A196 HydrophobicContact CD2-CB 4.19Å
113E79.5Confident83.7Confident151 Ų15141.5 Ų41.571%0.70620%0.204SC*.Hα-helixtrans-61.4-39.6176.3-172.4177.5175.900110.8D111 S116 R117D111-E113 PolarHBondContact O-N 3.37Å; E113-S116 PolarHBondContact O-N 3.2Å; E113-R117 WeakPolarHBondContact O-CB 2.98Å; E113-R117 PolarHBondContact O-N 3.11Å
114T78.9Confident83.5Confident17 Ų1746.7 Ų46.710%0.10423%0.231CC..Hα-helixtrans-67.3-43.4177.6-62.30000112.4D110 D111 L112 S116 R117 L118 S332 T334D110-T114 PolarHBondContact O-N 3.39Å; D110-T114 PolarHBondContact O-OG1 3.49Å; D111-T114 PolarHBondContact O-N 3.17Å; D111-T114 VanDerWaalsContact O-N 3.12Å; L112-T114 VanDerWaalsContact C-N 3.26Å; L112-T114 PolarHBondContact O-N 3.34Å; T114-S116 VanDerWaalsContact C-N 3.3Å; T114-S116 PolarHBondContact O-N 3.13Å; T114-R117 PolarHBondContact O-N 2.03Å; T114-L118 HydrophobicContact CG2-CD1 3.53Å; T114-L118 HydrophobicContact CG2-CG 4.04Å; T114-L118 WeakPolarHBondContact O-CB 3.21Å; T114-L118 WeakPolarHBondContact O-CG 3.29Å; T114-L118 PolarHBondContact O-N 3.46Å; T114-S332 WeakPolarHBondContact CG2-O 3.21Å; T114-S332 PolarHBondContact OG1-O 3.16Å; T114-T334 HydrophobicContact CG2-CG2 4.42Å
115V76.7Confident83.2Confident8 Ų848.1 Ų48.15%0.04824%0.24CC..Hα-helixtrans-58-45.9175.6172.40000110.6F100 D111 L112 R117 L118 T119F100-V115 HydrophobicContact CD1-CG1 4.16Å; F100-V115 HydrophobicContact CE1-CG1 4.21Å; D111-V115 WeakPolarHBondContact O-CG2 2.98Å; D111-V115 PolarHBondContact O-N 2.05Å; L112-V115 PolarHBondContact O-N 3.49Å; V115-R117 PolarHBondContact O-N 3.42Å; V115-L118 PolarHBondContact O-N 3.5Å; V115-T119 PolarHBondContact O-N 3.43Å; V115-T119 PolarHBondContact O-OG1 3.42Å
116S79.6Confident83.2Confident3 Ų348 Ų482%0.02124%0.239CC..Hα-helixtrans-61.5-44.1177.4-170.50000112.1L112 E113 T114 L118 T119 R190 T193 K194L112-S116 PolarHBondContact O-N 2.74Å; E113-S116 PolarHBondContact O-N 3.2Å; T114-S116 VanDerWaalsContact C-N 3.3Å; T114-S116 PolarHBondContact O-N 3.13Å; S116-L118 VanDerWaalsContact C-N 3.33Å; S116-L118 PolarHBondContact O-N 3.37Å; S116-T119 WeakPolarHBondContact O-CB 3.5Å; S116-T119 PolarHBondContact O-N 3.19Å; S116-T119 PolarHBondContact O-OG1 2.04Å; S116-R190 PolarHBondContact OG-O 2.73Å; S116-T193 WeakPolarHBondContact CB-OG1 3.42Å; S116-T193 PolarHBondContact OG-OG1 3.38Å; S116-T193 VanDerWaalsContact OG-OG1 3.1Å; S116-K194 WeakPolarHBondContact OG-CG 3.5Å
117R83.2Confident83.2Confident164 Ų16451.1 Ų51.162%0.61925%0.25SS*.Hα-helixtrans-61.9-37.8177.6-175.6178.262.8175.6-5.8112.7E113 T114 V115 T119E113-R117 WeakPolarHBondContact O-CB 2.98Å; E113-R117 PolarHBondContact O-N 3.11Å; T114-R117 PolarHBondContact O-N 2.03Å; V115-R117 PolarHBondContact O-N 3.42Å; R117-T119 VanDerWaalsContact C-N 3.33Å
118L83.4Confident83.2Confident18 Ų1854.6 Ų54.69%0.09427%0.266CS..Hα-helixtrans-86.21.3-177.3-64.7176.7000113.9T114 V115 S116 N120 D121 I122 I336 V337T114-L118 HydrophobicContact CG2-CD1 3.53Å; T114-L118 HydrophobicContact CG2-CG 4.04Å; T114-L118 WeakPolarHBondContact O-CB 3.21Å; T114-L118 WeakPolarHBondContact O-CG 3.29Å; T114-L118 PolarHBondContact O-N 3.46Å; V115-L118 PolarHBondContact O-N 3.5Å; S116-L118 VanDerWaalsContact C-N 3.33Å; S116-L118 PolarHBondContact O-N 3.37Å; L118-N120 PolarHBondContact O-N 3.01Å; L118-N120 VanDerWaalsContact O-N 3.13Å; L118-D121 WeakPolarHBondContact CD2-OD2 3.38Å; L118-D121 PolarHBondContact O-N 2.85Å; L118-I122 WeakPolarHBondContact O-CG1 3.18Å; L118-I122 PolarHBondContact O-N 3.44Å; L118-I336 HydrophobicContact CB-CG2 4.45Å; L118-I336 HydrophobicContact CD1-CG2 3.64Å; L118-V337 HydrophobicContact CB-CG2 4.38Å
119T83.9Confident83.2Confident0 Ų056.5 Ų56.50%028%0.278CS..Hα-helixtrans-47.6-45.5178.5-58.40000112.1V115 S116 R117 D121 I122 V123 F189 R190V115-T119 PolarHBondContact O-N 3.43Å; V115-T119 PolarHBondContact O-OG1 3.42Å; S116-T119 WeakPolarHBondContact O-CB 3.5Å; S116-T119 PolarHBondContact O-N 3.19Å; S116-T119 PolarHBondContact O-OG1 2.04Å; R117-T119 VanDerWaalsContact C-N 3.33Å; T119-D121 PolarHBondContact O-N 2.88Å; T119-I122 PolarHBondContact O-N 3.11Å; T119-V123 HydrophobicContact CG2-CG2 4.48Å; T119-V123 VanDerWaalsContact O-CG2 3.26Å; T119-V123 WeakPolarHBondContact O-CG2 3.47Å; T119-V123 PolarHBondContact O-N 2.81Å; T119-F189 HydrophobicContact CG2-CD1 3.63Å; T119-F189 HydrophobicContact CG2-CE1 4.18Å; T119-R190 HydrophobicContact CG2-CB 4.29Å
120N87.2Confident83.5Confident81 Ų8153.3 Ų53.343%0.43326%0.261SS..Hα-helixtrans-64.9-39.9-179.6-73.2-17.7000112.6L118 V123 L124L118-N120 PolarHBondContact O-N 3.01Å; L118-N120 VanDerWaalsContact O-N 3.13Å; N120-V123 PolarHBondContact O-N 3.24Å; N120-L124 WeakPolarHBondContact O-CB 3.16Å; N120-L124 VanDerWaalsContact O-CG 3.26Å; N120-L124 WeakPolarHBondContact O-CG 3.15Å; N120-L124 PolarHBondContact O-N 3.44Å
121D87Confident84.1Confident76 Ų7657.4 Ų57.441%0.40628%0.275SS..Hα-helixtrans-69.5-37.1179.9-64.5-18.8000111.3L118 T119 T125 V337L118-D121 WeakPolarHBondContact CD2-OD2 3.38Å; L118-D121 PolarHBondContact O-N 2.85Å; T119-D121 PolarHBondContact O-N 2.88Å; D121-T125 VanDerWaalsContact O-CB 3.26Å; D121-T125 WeakPolarHBondContact O-CB 3.47Å; D121-T125 PolarHBondContact O-N 3.39Å; D121-T125 PolarHBondContact O-OG1 2.85Å; D121-V337 HydrophobicContact CB-CG2 3.89Å
122I87.5Confident84.7Confident0 Ų061.2 Ų61.20%029%0.291CS..Hα-helixtrans-60.6-50.7172.3-64.3166.8000109.7L98 F100 L118 T119 L124 T125 M126 M135 I336 V337 L340L98-I122 HydrophobicContact CD2-CG2 4.42Å; F100-I122 HydrophobicContact CE1-CD1 4.05Å; F100-I122 HydrophobicContact CZ-CD1 3.87Å; F100-I122 HydrophobicContact CZ-CG2 4.12Å; L118-I122 WeakPolarHBondContact O-CG1 3.18Å; L118-I122 PolarHBondContact O-N 3.44Å; T119-I122 PolarHBondContact O-N 3.11Å; I122-L124 PolarHBondContact O-N 3.21Å; I122-T125 PolarHBondContact O-N 2.84Å; I122-M126 HydrophobicContact CG2-CG 4.4Å; I122-M126 WeakPolarHBondContact O-CB 3.38Å; I122-M126 WeakPolarHBondContact O-CG 3.24Å; I122-M126 PolarHBondContact O-N 3Å; I122-M135 HydrophobicContact CG2-CE 3.98Å; I122-M135 HydrophobicContact CG2-SD 4.39Å; I122-I336 HydrophobicContact CD1-CG2 4.48Å; I122-V337 HydrophobicContact CG1-CG2 3.83Å; I122-L340 HydrophobicContact CG2-CD2 3.86Å
123V88.8Confident85.6Confident9 Ų960.9 Ų60.96%0.05529%0.289CS..Hα-helixtrans-61.1-45.7-180171.90000111.2T119 N120 M126 R127 M135 F186T119-V123 HydrophobicContact CG2-CG2 4.48Å; T119-V123 VanDerWaalsContact O-CG2 3.26Å; T119-V123 WeakPolarHBondContact O-CG2 3.47Å; T119-V123 PolarHBondContact O-N 2.81Å; N120-V123 PolarHBondContact O-N 3.24Å; V123-M126 PolarHBondContact O-N 3Å; V123-R127 HydrophobicContact CG1-CG 4.23Å; V123-R127 WeakPolarHBondContact O-CB 3.45Å; V123-R127 VanDerWaalsContact O-CG 3.23Å; V123-R127 WeakPolarHBondContact O-CG 2.96Å; V123-R127 PolarHBondContact O-N 2.04Å; V123-M135 HydrophobicContact CG2-SD 3.77Å; V123-F186 HydrophobicContact CB-CG 4.49Å; V123-F186 HydrophobicContact CG1-CD1 4.44Å; V123-F186 HydrophobicContact CG1-CD2 3.86Å; V123-F186 HydrophobicContact CG1-CE1 4.5Å; V123-F186 HydrophobicContact CG1-CE2 3.94Å; V123-F186 HydrophobicContact CG1-CG 4.13Å; V123-F186 HydrophobicContact CG1-CZ 4.26Å; V123-F186 HydrophobicContact CG2-CB 3.93Å; V123-F186 HydrophobicContact CG2-CD1 3.37Å; V123-F186 HydrophobicContact CG2-CD2 4.11Å; V123-F186 HydrophobicContact CG2-CE1 3.86Å; V123-F186 HydrophobicContact CG2-CG 3.5Å; V123-F186 HydrophobicContact CG2-CZ 4.43Å
124L88.2Confident86.3Confident108 Ų10855.4 Ų55.457%0.56526%0.263SS*.Hα-helixtrans-63.3-42.8178.3-72.7171.8000111.9N120 I122 R127 N128N120-L124 WeakPolarHBondContact O-CB 3.16Å; N120-L124 VanDerWaalsContact O-CG 3.26Å; N120-L124 WeakPolarHBondContact O-CG 3.15Å; N120-L124 PolarHBondContact O-N 3.44Å; I122-L124 PolarHBondContact O-N 3.21Å; L124-R127 PolarHBondContact O-N 2.88Å; L124-N128 PolarHBondContact O-N 2.93Å
125T87.8Confident87.1Confident35 Ų3554.6 Ų54.622%0.21526%0.259CS..Hα-helixtrans-64.5-45.7178.7-59.50000111.2D121 I122 N128 V337 R341D121-T125 VanDerWaalsContact O-CB 3.26Å; D121-T125 WeakPolarHBondContact O-CB 3.47Å; D121-T125 PolarHBondContact O-N 3.39Å; D121-T125 PolarHBondContact O-OG1 2.85Å; I122-T125 PolarHBondContact O-N 2.84Å; T125-N128 PolarHBondContact O-N 2.97Å; T125-V337 HydrophobicContact CG2-CG1 4.01Å; T125-V337 WeakPolarHBondContact OG1-CG1 3.3Å; T125-R341 HydrophobicContact CG2-CB 4.16Å; T125-R341 HydrophobicContact CG2-CG 4.36Å
126M87.9Confident88Confident1 Ų154.2 Ų54.21%0.00526%0.256CS..Hα-helixtrans-73.7-29.5-179.8-68-62-79.500112.6V96 L98 I122 V123 N128 V129 T130 L133 L340 Y344V96-M126 HydrophobicContact CG1-CE 4.02Å; L98-M126 HydrophobicContact CD2-CE 4.44Å; I122-M126 HydrophobicContact CG2-CG 4.4Å; I122-M126 WeakPolarHBondContact O-CB 3.38Å; I122-M126 WeakPolarHBondContact O-CG 3.24Å; I122-M126 PolarHBondContact O-N 3Å; V123-M126 PolarHBondContact O-N 3Å; M126-N128 PolarHBondContact O-N 2.63Å; M126-V129 WeakPolarHBondContact O-CA 3.16Å; M126-V129 WeakPolarHBondContact O-CB 3.44Å; M126-V129 PolarHBondContact O-N 2.83Å; M126-T130 PolarHBondContact O-N 2.94Å; M126-L133 HydrophobicContact CB-CD1 4.21Å; M126-L133 HydrophobicContact CB-CD2 3.63Å; M126-L133 HydrophobicContact CB-CG 4.49Å; M126-L133 HydrophobicContact CE-CD1 4.34Å; M126-L133 HydrophobicContact CG-CD2 4.46Å; M126-L340 HydrophobicContact CG-CD2 3.92Å; M126-L340 HydrophobicContact SD-CD2 3.85Å; M126-L340 HydrophobicContact SD-CG 4.17Å; M126-Y344 HydrophobicContact CE-CD2 4.03Å; M126-Y344 HydrophobicContact CE-CE2 4.18Å
127R86.3Confident88.8Confident137 Ų13754.1 Ų54.152%0.51726%0.255SS..Hα-helixtrans-65.7-23.9174-83.7-176.7174.6-177.7-0.9113.9V123 L124 T130V123-R127 HydrophobicContact CG1-CG 4.23Å; V123-R127 WeakPolarHBondContact O-CB 3.45Å; V123-R127 VanDerWaalsContact O-CG 3.23Å; V123-R127 WeakPolarHBondContact O-CG 2.96Å; V123-R127 PolarHBondContact O-N 2.04Å; L124-R127 PolarHBondContact O-N 2.88Å; R127-T130 WeakPolarHBondContact CA-O 2.97Å
128N85Confident89.4Confident151 Ų15146.3 Ų46.381%0.80723%0.226SC*.THydrogen-bonded Turntrans-72-21170.5-70.8-22.3000112.4L124 T125 M126L124-N128 PolarHBondContact O-N 2.93Å; T125-N128 PolarHBondContact O-N 2.97Å; M126-N128 PolarHBondContact O-N 2.63Å
129V84.6Confident90Very high44 Ų4445.4 Ų45.427%0.26722%0.221SC..THydrogen-bonded Turntrans-94.1-48.6-178.9176.20000111M126 Y344M126-V129 WeakPolarHBondContact O-CA 3.16Å; M126-V129 WeakPolarHBondContact O-CB 3.44Å; M126-V129 PolarHBondContact O-N 2.83Å; V129-Y344 HydrophobicContact CB-CE1 4.49Å; V129-Y344 HydrophobicContact CG1-CD1 4.08Å; V129-Y344 HydrophobicContact CG1-CE1 3.22Å; V129-Y344 VanDerWaalsContact CG1-CZ 3.49Å; V129-Y344 WeakPolarHBondContact CG1-OH 3.26Å
130T87.9Confident90.6Very high2 Ų245.4 Ų45.41%0.01222%0.221CC..  trans-141.2141.2179179.30000111.1D93 Y94 V96 M126 R127 K132 L133D93-T130 WeakPolarHBondContact OD1-CA 3.42Å; D93-T130 PolarHBondContact OD1-OG1 3.04Å; Y94-T130 WeakPolarHBondContact O-CB 3.02Å; Y94-T130 PolarHBondContact O-OG1 2.86Å; V96-T130 HydrophobicContact CB-CG2 3.79Å; V96-T130 HydrophobicContact CG2-CG2 3.59Å; M126-T130 PolarHBondContact O-N 2.94Å; R127-T130 WeakPolarHBondContact CA-O 2.97Å; T130-K132 VanDerWaalsContact C-N 3.33Å; T130-K132 PolarHBondContact OG1-N 2.85Å; T130-L133 HydrophobicContact CG2-CB 4.37Å
131K88.5Confident91Very high173 Ų17341.7 Ų41.775%0.75220%0.201SC*.SBendtrans-80.8-18.9174.2-63.2177.4-169.7158.60112.2D93D93-K131 PolarHBondContact OD1-N 3.27Å; D93-K131 WeakPolarHBondContact OD2-CD 3.01Å; D93-K131 IonicContact OD2-NZ 2.9Å
132K91.2Very high91.4Very high94 Ų9438.1 Ų38.141%0.40918%0.182SC..SBendtrans-105.458.1-173.6-64174.9-175.8171.60110.7D64 P95 V96 T130 R225D64-K132 IonicContact OD2-NZ 3.71Å; P95-K132 HydrophobicContact CB-CB 3.97Å; P95-K132 HydrophobicContact CB-CD 4.27Å; P95-K132 HydrophobicContact CG-CB 4.39Å; P95-K132 HydrophobicContact CG-CD 3.78Å; V96-K132 PolarHBondContact N-O 3.12Å; V96-K132 VanDerWaalsContact N-O 3.15Å; T130-K132 VanDerWaalsContact C-N 3.33Å; T130-K132 PolarHBondContact OG1-N 2.85Å; K132-R225 PolarHBondContact O-NH1 3.1Å; K132-R225 PolarHBondContact O-NH2 3.1Å
133L94.3Very high91.8Very high7 Ų738.1 Ų38.14%0.03718%0.182CC..EExtended strand (participates in β ladder)trans-87.9133.4177.9179.868000111.7V96 L98 M126 T130 M135 F186V96-L133 HydrophobicContact CB-CD1 4.36Å; V96-L133 HydrophobicContact CG1-CD1 4.32Å; V96-L133 WeakPolarHBondContact O-CA 2.99Å; L98-L133 HydrophobicContact CB-CD1 4.29Å; M126-L133 HydrophobicContact CB-CD1 4.21Å; M126-L133 HydrophobicContact CB-CD2 3.63Å; M126-L133 HydrophobicContact CB-CG 4.49Å; M126-L133 HydrophobicContact CE-CD1 4.34Å; M126-L133 HydrophobicContact CG-CD2 4.46Å; T130-L133 HydrophobicContact CG2-CB 4.37Å; L133-M135 HydrophobicContact CD2-CG 4.38Å; L133-M135 HydrophobicContact CD2-SD 4.22Å; L133-M135 HydrophobicContact CG-CG 4.32Å; L133-F186 HydrophobicContact CB-CZ 4.29Å; L133-F186 HydrophobicContact CD2-CE1 3.86Å; L133-F186 HydrophobicContact CD2-CZ 4Å; L133-F186 HydrophobicContact CG-CE1 4.11Å; L133-F186 HydrophobicContact CG-CZ 4.2Å
134Q95.8Very high92.1Very high35 Ų3538.4 Ų38.416%0.16418%0.184CC..EExtended strand (participates in β ladder)trans-123.6144.3163.2-70.9-173-26.900110.4V96 L98 L182 T183V96-Q134 PolarHBondContact O-N 2.76Å; L98-Q134 PolarHBondContact N-O 2.95Å; Q134-L182 HydrophobicContact CB-CB 4.22Å; Q134-L182 HydrophobicContact CB-CD2 4.39Å; Q134-T183 CarbonylContact C-O 3.58Å; Q134-T183 WeakPolarHBondContact CA-O 3.27Å
135M95.1Very high92.4Very high1 Ų134.9 Ų34.91%0.00517%0.167CC..EExtended strand (participates in β ladder)trans-124.1138.6179.5-70.9172.870.200110.7L98 F100 I122 V123 L133 T183 F186 F189L98-M135 HydrophobicContact CB-CG 4.39Å; L98-M135 VanDerWaalsContact O-CA 3.27Å; L98-M135 WeakPolarHBondContact O-CA 2.96Å; F100-M135 HydrophobicContact CD2-CE 4.09Å; F100-M135 HydrophobicContact CE2-CE 3.36Å; F100-M135 HydrophobicContact CZ-CE 3.88Å; I122-M135 HydrophobicContact CG2-CE 3.98Å; I122-M135 HydrophobicContact CG2-SD 4.39Å; V123-M135 HydrophobicContact CG2-SD 3.77Å; L133-M135 HydrophobicContact CD2-CG 4.38Å; L133-M135 HydrophobicContact CD2-SD 4.22Å; L133-M135 HydrophobicContact CG-CG 4.32Å; M135-T183 PolarHBondContact N-O 3.32Å; M135-T183 PolarHBondContact O-N 3.44Å; M135-F186 HydrophobicContact CB-CD1 4.46Å; M135-F186 HydrophobicContact CB-CE1 4.4Å; M135-F186 HydrophobicContact CG-CD1 4.28Å; M135-F186 HydrophobicContact CG-CE1 4Å; M135-F186 HydrophobicContact SD-CD1 3.63Å; M135-F186 HydrophobicContact SD-CE1 3.75Å; M135-F189 HydrophobicContact CB-CD2 3.86Å; M135-F189 HydrophobicContact CB-CE2 4.19Å; M135-F189 HydrophobicContact CB-CG 4.4Å; M135-F189 HydrophobicContact CE-CD1 3.93Å; M135-F189 HydrophobicContact CE-CD2 4.25Å; M135-F189 HydrophobicContact CE-CE1 3.63Å; M135-F189 HydrophobicContact CE-CE2 3.98Å; M135-F189 HydrophobicContact CE-CG 4.24Å; M135-F189 HydrophobicContact CE-CZ 3.67Å
136G96Very high92.7Very high0 Ų039 Ų390%018%0.183CC..EExtended strand (participates in β ladder)trans-133.3161.6175.900000110.2L98 F100 L180 F189L98-G136 PolarHBondContact O-N 3.01Å; F100-G136 PolarHBondContact N-O 2.79Å; G136-L180 CarbonylContact C-O 3.6Å; G136-L180 WeakPolarHBondContact CA-O 3.2Å; G136-F189 WeakPolarHBondContact O-CE2 3.41Å
137F95.4Very high93.1Very high0 Ų040.8 Ų40.80%019%0.194CC..EExtended strand (participates in β ladder)trans-136135-174.7-171.9-115.8000111.6Y99 F100 L112 I179 L180 F189 T193 A196Y99-F137 VanDerWaalsContact OH-C 3.29Å; Y99-F137 PolarHBondContact OH-O 3.26Å; Y99-F137 VanDerWaalsContact OH-O 3.05Å; F100-F137 HydrophobicContact CB-CD2 3.72Å; F100-F137 HydrophobicContact CB-CE2 4.35Å; F100-F137 CarbonylContact O-C 3.56Å; F100-F137 WeakPolarHBondContact O-CA 3.01Å; L112-F137 HydrophobicContact CD1-CE2 4.46Å; L112-F137 HydrophobicContact CD1-CZ 3.81Å; F137-I179 HydrophobicContact CD1-CB 3.82Å; F137-I179 HydrophobicContact CD1-CD1 3.66Å; F137-I179 HydrophobicContact CD1-CG1 4.29Å; F137-I179 HydrophobicContact CD1-CG2 3.9Å; F137-I179 HydrophobicContact CE1-CD1 3.48Å; F137-I179 VanDerWaalsContact CE1-CD1 3.48Å; F137-I179 PolarHBondContact O-N 2.86Å; F137-I179 VanDerWaalsContact O-N 3.08Å; F137-L180 HydrophobicContact CB-CB 4.06Å; F137-L180 PolarHBondContact N-O 2.75Å; F137-L180 PolarHBondContact O-N 3.04Å; F137-F189 HydrophobicContact CB-CD2 4.25Å; F137-F189 HydrophobicContact CB-CE2 3.86Å; F137-F189 HydrophobicContact CD2-CE2 4.36Å; F137-F189 HydrophobicContact CD2-CZ 4.39Å; F137-F189 HydrophobicContact CG-CE2 4.48Å; F137-T193 HydrophobicContact CD1-CG2 3.95Å; F137-T193 HydrophobicContact CD2-CG2 3.77Å; F137-T193 HydrophobicContact CE1-CG2 4.05Å; F137-T193 HydrophobicContact CE2-CG2 3.9Å; F137-T193 HydrophobicContact CG-CG2 3.83Å; F137-T193 HydrophobicContact CZ-CG2 4.05Å; F137-A196 HydrophobicContact CE1-CB 4.09Å
138G95.9Very high93.5Very high0 Ų034.2 Ų34.20%017%0.169CC..EExtended strand (participates in β ladder)trans-143.5153.1176.500000110.7Y99 F100 T102 K177Y99-G138 WeakPolarHBondContact OH-CA 3.01Å; Y99-G138 PolarHBondContact OH-N 3.12Å; F100-G138 PolarHBondContact O-N 3.18Å; T102-G138 PolarHBondContact N-O 3.1Å; G138-K177 WeakPolarHBondContact CA-O 3.37Å
139A95.1Very high93.9Very high0 Ų027.3 Ų27.30%013%0.132CC..EExtended strand (participates in β ladder)trans-127.6145.5-17700000111.1T102 L104 F174 Y176 K177 I179T102-A139 VanDerWaalsContact O-CA 3.25Å; T102-A139 WeakPolarHBondContact O-CA 3.5Å; L104-A139 HydrophobicContact CB-CB 4.29Å; L104-A139 HydrophobicContact CD1-CB 3.26Å; L104-A139 HydrophobicContact CG-CB 3.53Å; A139-F174 HydrophobicContact CB-CE2 4.13Å; A139-F174 HydrophobicContact CB-CZ 4.14Å; A139-Y176 WeakPolarHBondContact O-CA 3.4Å; A139-Y176 WeakPolarHBondContact O-CD2 3.49Å; A139-K177 PolarHBondContact N-O 2.04Å; A139-K177 PolarHBondContact O-N 2.9Å; A139-I179 HydrophobicContact CB-CD1 3.72Å
140F96.5Very high94.3Very high0 Ų027.3 Ų27.30%013%0.132CC..EExtended strand (participates in β ladder)trans-136.8157.617165.8-90000111.2L101 T102 D103 L104 L175 E206 G208 A211 F234L101-F140 HydrophobicContact CD1-CD1 3.74Å; L101-F140 HydrophobicContact CD1-CE1 4.38Å; L101-F140 HydrophobicContact CD2-CD1 4.44Å; L101-F140 HydrophobicContact CG-CD1 3.68Å; L101-F140 HydrophobicContact CG-CE1 3.83Å; T102-F140 VanDerWaalsContact C-CE1 3.49Å; T102-F140 PolarHBondContact O-N 3.45Å; D103-F140 WeakPolarHBondContact CA-O 3.37Å; D103-F140 HydrophobicContact CB-CE1 4.4Å; D103-F140 HydrophobicContact CB-CE2 3.8Å; D103-F140 HydrophobicContact CB-CZ 3.74Å; L104-F140 PolarHBondContact N-O 2.71Å; F140-L175 WeakPolarHBondContact CA-O 3.45Å; F140-L175 WeakPolarHBondContact CB-O 3.39Å; F140-E206 HydrophobicContact CD2-CB 4.3Å; F140-E206 HydrophobicContact CE2-CB 4.02Å; F140-G208 VanDerWaalsContact CD2-CA 3.45Å; F140-A211 HydrophobicContact CB-CB 3.55Å; F140-A211 HydrophobicContact CD1-CB 4.17Å; F140-A211 HydrophobicContact CG-CB 4.01Å; F140-F234 HydrophobicContact CE1-CD2 4.21Å; F140-F234 HydrophobicContact CE1-CE1 4.46Å; F140-F234 AromaticContact CE1-CE2 3.74Å; F140-F234 HydrophobicContact CE1-CE2 3.74Å; F140-F234 AromaticContact CE1-CZ 3.89Å; F140-F234 HydrophobicContact CE1-CZ 3.89Å; F140-F234 HydrophobicContact CE2-CE2 4.39Å; F140-F234 AromaticContact CE2-CZ 3.91Å; F140-F234 HydrophobicContact CE2-CZ 3.91Å; F140-F234 HydrophobicContact CZ-CD1 4.5Å; F140-F234 HydrophobicContact CZ-CD2 4.38Å; F140-F234 AromaticContact CZ-CE1 3.77Å; F140-F234 HydrophobicContact CZ-CE1 3.77Å; F140-F234 AromaticContact CZ-CE2 3.62Å; F140-F234 HydrophobicContact CZ-CE2 3.62Å; F140-F234 AromaticContact CZ-CZ 3.26Å; F140-F234 HydrophobicContact CZ-CZ 3.26Å
141V95.6Very high94.5Very high2 Ų230.7 Ų30.71%0.01215%0.154CC..  trans-135.8-97.3165.2-175.60000105.7L104 F174 L175 N201 E206 G207L104-V141 HydrophobicContact CB-CG2 4.2Å; V141-F174 HydrophobicContact CG2-CE1 4.37Å; V141-F174 HydrophobicContact CG2-CE2 4.44Å; V141-F174 HydrophobicContact CG2-CZ 4.09Å; V141-L175 PolarHBondContact N-O 3.17Å; V141-N201 HydrophobicContact CG1-CB 4.04Å; V141-E206 VanDerWaalsContact C-OE2 3.3Å; V141-G207 WeakPolarHBondContact O-CA 3.17Å; V141-G207 PolarHBondContact O-N 2.91Å
142D95.7Very high94.7Very high2 Ų225 Ų251%0.01113%0.134CC..  trans-154.1174.5179.4-160.315.4000113.2F148 F174 L175 N201 G207 H241 Y285D142-F148 WeakPolarHBondContact OD2-CB 3.01Å; D142-F174 PolarHBondContact N-O 2.84Å; D142-F174 CarbonylContact O-C 3.55Å; D142-F174 VanDerWaalsContact O-O 3.07Å; D142-L175 VanDerWaalsContact O-CA 3.29Å; D142-L175 WeakPolarHBondContact O-CA 3.21Å; D142-L175 PolarHBondContact O-N 2.82Å; D142-N201 HydrophobicContact CB-CB 4.07Å; D142-G207 PolarHBondContact OD1-N 2.89Å; D142-H241 IonicContact OD1-CD2 2.76Å; D142-H241 IonicContact OD2-CD2 2.74Å; D142-H241 IonicContact OD2-NE2 2.83Å; D142-H241 PolarHBondContact OD2-NE2 3Å; D142-Y285 VanDerWaalsContact CG-OH 3.31Å; D142-Y285 VanDerWaalsContact OD1-CE1 3.3Å; D142-Y285 WeakPolarHBondContact OD1-CE1 3.42Å; D142-Y285 PolarHBondContact OD1-OH 2.71Å; D142-Y285 PolarHBondContact OD2-OH 2.05Å
143K96Very high94.8Very high0 Ų024.2 Ų24.20%014%0.139CC..  trans-61128.1-177.4-71.9-178.1-167.1-81.50110.1V145 F148 L175 D210 L251 S280 T283 D284 Y285K143-V145 HydrophobicContact CB-CG1 4.11Å; K143-V145 PolarHBondContact O-N 3.09Å; K143-F148 HydrophobicContact CB-CD2 4.14Å; K143-L175 HydrophobicContact CG-CD1 4.09Å; K143-L175 HydrophobicContact CG-CD2 3.92Å; K143-L175 HydrophobicContact CG-CG 4.49Å; K143-D210 IonicContact NZ-OD1 3.39Å; K143-D210 PolarHBondContact NZ-OD1 3.02Å; K143-D210 IonicContact NZ-OD2 2.92Å; K143-L251 HydrophobicContact CD-CD1 3.48Å; K143-L251 VanDerWaalsContact CD-CD1 3.48Å; K143-S280 PolarHBondContact NZ-O 3.46Å; K143-S280 VanDerWaalsContact NZ-O 3.11Å; K143-T283 WeakPolarHBondContact CE-O 3.49Å; K143-T283 PolarHBondContact NZ-O 3.07Å; K143-D284 PolarHBondContact NZ-O 3.41Å; K143-Y285 HydrophobicContact CD-CD1 4.42Å; K143-Y285 HydrophobicContact CD-CD2 4.28Å; K143-Y285 HydrophobicContact CD-CE1 3.85Å; K143-Y285 HydrophobicContact CD-CE2 3.7Å; K143-Y285 VanDerWaalsContact CD-CZ 3.45Å; K143-Y285 VanDerWaalsContact CE-CD1 3.47Å; K143-Y285 VanDerWaalsContact CE-CZ 3.43Å; K143-Y285 HydrophobicContact CG-CE1 3.95Å; K143-Y285 HydrophobicContact CG-CE2 4.49Å; K143-Y285 WeakPolarHBondContact CG-OH 3.48Å
144P95Very high94.6Very high14 Ų1428.6 Ų28.69%0.09116%0.159CC..SBendtrans-79.756.2-175.232.8-36.7000112.9P173 F268 D281P144-P173 HydrophobicContact CB-CB 4.18Å; P144-P173 WeakPolarHBondContact CB-O 3.2Å; P144-F268 HydrophobicContact CB-CE2 3.97Å; P144-D281 HydrophobicContact CG-CB 4.47Å
145V95.1Very high94.5Very high34 Ų3429.8 Ų29.821%0.20616%0.162CC..SBendtrans-144.3148.1-177.266.40000111.3K143 F148 V149 A249 L251 D281K143-V145 HydrophobicContact CB-CG1 4.11Å; K143-V145 PolarHBondContact O-N 3.09Å; V145-F148 HydrophobicContact CG1-CD2 3.79Å; V145-F148 HydrophobicContact CG1-CE2 4.16Å; V145-F148 WeakPolarHBondContact O-CB 3.02Å; V145-F148 PolarHBondContact O-N 2.91Å; V145-V149 PolarHBondContact O-N 3.21Å; V145-A249 HydrophobicContact CG1-CB 3.89Å; V145-A249 HydrophobicContact CG2-CB 4.45Å; V145-L251 HydrophobicContact CG1-CD1 4.11Å; V145-D281 HydrophobicContact CB-CB 4.22Å; V145-D281 HydrophobicContact CG1-CB 4.47Å
146F94.9Very high94.4Very high123 Ų12330.9 Ų30.954%0.53917%0.168SC..THydrogen-bonded Turntrans-67.1136.1174.1-179.8-97.7000110.3P151 A249F146-P151 HydrophobicContact CB-CB 4.25Å; F146-P151 HydrophobicContact CB-CG 4.38Å; F146-P151 HydrophobicContact CD2-CG 3.93Å; F146-P151 HydrophobicContact CG-CG 4.32Å; F146-A249 VanDerWaalsContact O-CB 3.26Å; F146-A249 WeakPolarHBondContact O-CB 3.44Å
147P94.4Very high94.2Very high37 Ų3737.5 Ų37.524%0.2419%0.193CC..THydrogen-bonded Turncis-94.41.915.237.6-34.8000116.7V149 I248P147-V149 VanDerWaalsContact C-N 3.28Å; P147-V149 PolarHBondContact O-N 2.97Å; P147-I248 HydrophobicContact CG-CD1 3.62Å; P147-I248 HydrophobicContact CG-CG1 3.68Å
148F95.1Very high94.1Very high0 Ų038.3 Ų38.30%020%0.197CC..THydrogen-bonded Turntrans-69.9-25.1-177.9-47.9-61.3000113D142 K143 V145 L202 D203 H241 I248 A249 Y285D142-F148 WeakPolarHBondContact OD2-CB 3.01Å; K143-F148 HydrophobicContact CB-CD2 4.14Å; V145-F148 HydrophobicContact CG1-CD2 3.79Å; V145-F148 HydrophobicContact CG1-CE2 4.16Å; V145-F148 WeakPolarHBondContact O-CB 3.02Å; V145-F148 PolarHBondContact O-N 2.91Å; F148-L202 WeakPolarHBondContact O-CB 3.05Å; F148-L202 PolarHBondContact O-N 3.37Å; F148-D203 WeakPolarHBondContact CA-OD1 3.42Å; F148-D203 WeakPolarHBondContact CD1-OD2 3.37Å; F148-H241 AromaticContact CD1-NE2 3.72Å; F148-H241 AromaticContact CE1-CE1 3.75Å; F148-H241 AromaticContact CE1-NE2 3.76Å; F148-I248 HydrophobicContact CE1-CD1 3.91Å; F148-I248 HydrophobicContact CE1-CG1 4.25Å; F148-I248 HydrophobicContact CZ-CD1 4.15Å; F148-I248 HydrophobicContact CZ-CG1 3.97Å; F148-A249 HydrophobicContact CD2-CB 4.23Å; F148-A249 HydrophobicContact CE2-CB 3.53Å; F148-A249 HydrophobicContact CZ-CB 4.21Å; F148-Y285 HydrophobicContact CE1-CE2 4.45Å; F148-Y285 HydrophobicContact CE2-CE2 4.16Å; F148-Y285 AromaticContact CZ-CE2 3.9Å; F148-Y285 HydrophobicContact CZ-CE2 3.9Å
149V93.4Very high93.9Very high5 Ų539.2 Ų39.23%0.0320%0.203CC..SBendtrans-129.3157.6174.6-53.50000111.8V145 P147 L156 P173V145-V149 PolarHBondContact O-N 3.21Å; P147-V149 VanDerWaalsContact C-N 3.28Å; P147-V149 PolarHBondContact O-N 2.97Å; V149-L156 HydrophobicContact CG2-CD2 3.96Å; V149-P173 HydrophobicContact CB-CB 4.43Å; V149-P173 HydrophobicContact CB-CG 4.33Å; V149-P173 HydrophobicContact CG1-CB 3.7Å; V149-P173 HydrophobicContact CG1-CG 4.08Å
150V92.7Very high93.6Very high44 Ų4439.4 Ų39.427%0.26720%0.204SC..  trans-72.4121.5173.1-175.20000109.3T152 Y155 L156 L202V150-T152 HydrophobicContact CG1-CG2 4.38Å; V150-T152 WeakPolarHBondContact CG1-OG1 3.19Å; V150-T152 PolarHBondContact O-N 3.36Å; V150-Y155 HydrophobicContact CB-CD1 4.22Å; V150-Y155 HydrophobicContact CB-CG 3.98Å; V150-Y155 HydrophobicContact CG1-CD1 4.38Å; V150-Y155 HydrophobicContact CG1-CD2 4.02Å; V150-Y155 HydrophobicContact CG1-CG 3.87Å; V150-Y155 HydrophobicContact CG2-CD1 4.26Å; V150-L156 WeakPolarHBondContact O-CD2 3.32Å; V150-L202 HydrophobicContact CG2-CD1 4.08Å; V150-L202 HydrophobicContact CG2-CD2 4.3Å
151P92.5Very high93Very high74 Ų7443.3 Ų43.348%0.48123%0.225SC..  trans-82.13.8-169.632.7-35000114F146 L156F146-P151 HydrophobicContact CB-CB 4.25Å; F146-P151 HydrophobicContact CB-CG 4.38Å; F146-P151 HydrophobicContact CD2-CG 3.93Å; F146-P151 HydrophobicContact CG-CG 4.32Å; P151-L156 WeakPolarHBondContact O-CD1 3.47Å
152T93.3Very high92.1Very high53 Ų5349.4 Ų49.433%0.32526%0.257SS..SBendtrans-76.3138.4-178.150.70000110.8V150 E154 Y155 L156V150-T152 HydrophobicContact CG1-CG2 4.38Å; V150-T152 WeakPolarHBondContact CG1-OG1 3.19Å; V150-T152 PolarHBondContact O-N 3.36Å; T152-E154 PolarHBondContact O-N 3.44Å; T152-Y155 PolarHBondContact O-N 2.85Å; T152-Y155 WeakPolarHBondContact OG1-CD2 3.5Å; T152-L156 WeakPolarHBondContact O-CG 3.29Å; T152-L156 PolarHBondContact O-N 2.7Å
153P92.7Very high90.8Very high78 Ų7852.2 Ų52.251%0.50628%0.275SS..Hα-helixtrans-57.5-24.9-175.1-26.935.3000115.3R157P153-R157 WeakPolarHBondContact O-CG 3.2Å; P153-R157 PolarHBondContact O-N 3.2Å; P153-R157 PolarHBondContact O-NE 3.26Å
154E91.3Very high89.2Confident99 Ų9955 Ų5546%0.46330%0.304SS..Hα-helixtrans-68.9-50.1174.8-61.170.3-148.400110.7T152 R157 N158 L161T152-E154 PolarHBondContact O-N 3.44Å; E154-R157 PolarHBondContact O-N 3.24Å; E154-N158 PolarHBondContact O-N 3.12Å; E154-N158 VanDerWaalsContact O-N 3.08Å; E154-L161 VanDerWaalsContact C-CD1 3.46Å; E154-L161 HydrophobicContact CB-CD1 3.64Å; E154-L161 WeakPolarHBondContact O-CD1 3.25Å
155Y91.7Very high87.5Confident60 Ų6059.9 Ų59.924%0.23533%0.333CS..Hα-helixtrans-73.1-33.2-179.1-76.1-99.4000112.7V150 T152 R157 N158 P159 L161 N162V150-Y155 HydrophobicContact CB-CD1 4.22Å; V150-Y155 HydrophobicContact CB-CG 3.98Å; V150-Y155 HydrophobicContact CG1-CD1 4.38Å; V150-Y155 HydrophobicContact CG1-CD2 4.02Å; V150-Y155 HydrophobicContact CG1-CG 3.87Å; V150-Y155 HydrophobicContact CG2-CD1 4.26Å; T152-Y155 PolarHBondContact O-N 2.85Å; T152-Y155 WeakPolarHBondContact OG1-CD2 3.5Å; Y155-R157 PolarHBondContact O-N 3.36Å; Y155-N158 WeakPolarHBondContact CA-O 3.29Å; Y155-N158 CarbonylContact O-C 3.42Å; Y155-N158 PolarHBondContact O-N 3.46Å; Y155-P159 VanDerWaalsContact O-CA 3.27Å; Y155-P159 WeakPolarHBondContact O-CA 3.34Å; Y155-L161 HydrophobicContact CD2-CD1 4.3Å; Y155-L161 HydrophobicContact CE1-CB 4.41Å; Y155-L161 HydrophobicContact CG-CD1 4.45Å; Y155-N162 PolarHBondContact OH-ND2 3.37Å
156L93.6Very high85.7Confident23 Ų2368.4 Ų68.412%0.1237%0.367CS..Hα-helixtrans-64.4-26.6173.5-67.9174.2000112.4V149 V150 P151 T152 P172 P173 F268V149-L156 HydrophobicContact CG2-CD2 3.96Å; V150-L156 WeakPolarHBondContact O-CD2 3.32Å; P151-L156 WeakPolarHBondContact O-CD1 3.47Å; T152-L156 WeakPolarHBondContact O-CG 3.29Å; T152-L156 PolarHBondContact O-N 2.7Å; L156-P172 WeakPolarHBondContact O-CB 3.29Å; L156-P173 WeakPolarHBondContact O-CD 3.22Å; L156-F268 HydrophobicContact CB-CB 4.26Å; L156-F268 HydrophobicContact CB-CD1 3.83Å; L156-F268 HydrophobicContact CB-CD2 4.37Å; L156-F268 HydrophobicContact CB-CE1 4.24Å; L156-F268 HydrophobicContact CB-CG 3.89Å; L156-F268 HydrophobicContact CD1-CD1 4Å; L156-F268 HydrophobicContact CD1-CE1 3.73Å; L156-F268 HydrophobicContact CD1-CZ 4.34Å; L156-F268 HydrophobicContact CD2-CD1 4.46Å; L156-F268 HydrophobicContact CD2-CE1 4.06Å; L156-F268 HydrophobicContact CD2-CE2 4.09Å; L156-F268 HydrophobicContact CD2-CZ 3.84Å; L156-F268 HydrophobicContact CG-CD1 4.32Å; L156-F268 HydrophobicContact CG-CE1 4.23Å; L156-F268 VanDerWaalsContact O-CB 3.24Å; L156-F268 WeakPolarHBondContact O-CB 3.45Å
157R92.5Very high84.4Confident140 Ų14070 Ų7053%0.52838%0.382SS..Hα-helixtrans-86.1-28.6174.2-76.6-176.7-72.1-169.50.2113.5P153 E154 Y155 F268P153-R157 WeakPolarHBondContact O-CG 3.2Å; P153-R157 PolarHBondContact O-N 3.2Å; P153-R157 PolarHBondContact O-NE 3.26Å; E154-R157 PolarHBondContact O-N 3.24Å; Y155-R157 PolarHBondContact O-N 3.36Å; R157-F268 WeakPolarHBondContact CG-O 3.48Å
158N92.2Very high83.7Confident16 Ų1670.4 Ų70.49%0.08638%0.382CS..  trans-152.8100.5176-179.49.9000109.2E154 Y155 C160 L161 L168 C170E154-N158 PolarHBondContact O-N 3.12Å; E154-N158 VanDerWaalsContact O-N 3.08Å; Y155-N158 WeakPolarHBondContact CA-O 3.29Å; Y155-N158 CarbonylContact O-C 3.42Å; Y155-N158 PolarHBondContact O-N 3.46Å; N158-C160 PolarHBondContact O-N 3.08Å; N158-C160 VanDerWaalsContact O-N 3.14Å; N158-C160 PolarHBondContact OD1-N 2.84Å; N158-L161 HydrophobicContact CB-CD2 4.31Å; N158-L161 HydrophobicContact CB-CG 4.11Å; N158-L161 VanDerWaalsContact O-CG 3.3Å; N158-L161 WeakPolarHBondContact O-CG 3.33Å; N158-L168 PolarHBondContact ND2-O 3.19Å; N158-C170 WeakPolarHBondContact OD1-CB 3.15Å; N158-C170 PolarHBondContact OD1-N 2.63Å
159P91.8Very high83.2Confident19 Ų1975 Ų7512%0.12340%0.403CS..THydrogen-bonded Turntrans-67.5-15.3-177.223.4-31.4000113Y155 C170 D171 P173 G200Y155-P159 VanDerWaalsContact O-CA 3.27Å; Y155-P159 WeakPolarHBondContact O-CA 3.34Å; P159-C170 HydrophobicContact CG-CB 4.01Å; P159-D171 VanDerWaalsContact CD-O 3.28Å; P159-D171 WeakPolarHBondContact CD-O 3.45Å; P159-D171 WeakPolarHBondContact CG-O 3.38Å; P159-P173 HydrophobicContact CB-CG 4.3Å; P159-P173 HydrophobicContact CG-CG 4.32Å; P159-G200 WeakPolarHBondContact CB-O 3.24Å
160C88.9Confident83.1Confident4 Ų474.7 Ų74.73%0.02740%0.401CS..THydrogen-bonded Turntrans-93.314-174.5-60.50000115N158 N162 V163 L168 C170N158-C160 PolarHBondContact O-N 3.08Å; N158-C160 VanDerWaalsContact O-N 3.14Å; N158-C160 PolarHBondContact OD1-N 2.84Å; C160-N162 PolarHBondContact O-N 3.23Å; C160-V163 PolarHBondContact O-N 3.05Å; C160-V163 VanDerWaalsContact O-N 3.12Å; C160-L168 HydrophobicContact CB-CD2 4.15Å; C160-L168 HydrophobicContact CB-CG 4.42Å; C160-C170 HydrophobicContact CB-CB 3.76Å; C160-C170 WeakPolarHBondContact CB-SG 3.16Å; C160-C170 WeakPolarHBondContact SG-CB 3.46Å; C160-C170 CovalentContact SG-SG 2.02Å; C160-C170 PolarHBondContact SG-SG 3.02Å
161L85Confident83.1Confident83 Ų8372.8 Ų72.844%0.43539%0.389SS..THydrogen-bonded Turntrans-55.1-29.7-175.2-75.3167.5000115E154 Y155 N158E154-L161 VanDerWaalsContact C-CD1 3.46Å; E154-L161 HydrophobicContact CB-CD1 3.64Å; E154-L161 WeakPolarHBondContact O-CD1 3.25Å; Y155-L161 HydrophobicContact CD2-CD1 4.3Å; Y155-L161 HydrophobicContact CE1-CB 4.41Å; Y155-L161 HydrophobicContact CG-CD1 4.45Å; N158-L161 HydrophobicContact CB-CD2 4.31Å; N158-L161 HydrophobicContact CB-CG 4.11Å; N158-L161 VanDerWaalsContact O-CG 3.3Å; N158-L161 WeakPolarHBondContact O-CG 3.33Å
162N76Confident83.2Confident129 Ų12969.2 Ų69.269%0.6937%0.366SS*.THydrogen-bonded Turntrans-113.69.9-178.9-76.34.3000114Y155 C160Y155-N162 PolarHBondContact OH-ND2 3.37Å; C160-N162 PolarHBondContact O-N 3.23Å
163V69.7Low83.3Confident62 Ų6267 Ų6738%0.37635%0.352SS..SBendtrans-114.8126.2-174.7-164.30000109.3Y106 C160Y106-V163 HydrophobicContact CD1-CB 4.46Å; Y106-V163 HydrophobicContact CD1-CG1 3.43Å; Y106-V163 VanDerWaalsContact CD1-CG1 3.43Å; Y106-V163 HydrophobicContact CE1-CB 4.39Å; Y106-V163 HydrophobicContact CE1-CG1 3.22Å; Y106-V163 HydrophobicContact CE2-CG1 4.4Å; Y106-V163 HydrophobicContact CG-CG1 4.11Å; C160-V163 PolarHBondContact O-N 3.05Å; C160-V163 VanDerWaalsContact O-N 3.12Å
164G61.5Low83.4Confident59 Ų5963.4 Ų63.461%0.60833%0.329SS*.SBendtrans76.9-138.3174.600000115.4
165T60.2Low83.7Confident116 Ų11658.8 Ų58.871%0.71231%0.307SS*.SBendtrans-80.6146.2-176.554.80000111.4N167 L168T165-N167 PolarHBondContact O-N 3.4Å; T165-L168 PolarHBondContact O-N 2.86Å
166K56.4Low83.9Confident212 Ų21256 Ų5692%0.92230%0.296SS*.THydrogen-bonded Turntrans-58.14.8-170-88-171.6175.7-176.90117.9
167N68.1Low84.1Confident157 Ų15756.1 Ų56.184%0.8430%0.296SS*.THydrogen-bonded Turntrans-13815.7-176.8-71-31.7000113.9T165 H169T165-N167 PolarHBondContact O-N 3.4Å; N167-H169 PolarHBondContact O-N 3Å
168L78.8Confident84.3Confident46 Ų4650 Ų5024%0.24127%0.274CS..  trans-70.7125.2178.4-172.266.3000110.9Y106 N158 C160 T165Y106-L168 HydrophobicContact CD2-CD2 3.59Å; Y106-L168 HydrophobicContact CE2-CD2 3.23Å; N158-L168 PolarHBondContact ND2-O 3.19Å; C160-L168 HydrophobicContact CB-CD2 4.15Å; C160-L168 HydrophobicContact CB-CG 4.42Å; T165-L168 PolarHBondContact O-N 2.86Å
169H84.7Confident84.4Confident95 Ų9550.9 Ų50.944%0.4428%0.278SS..  trans-110.9105.2176.5-170.762.3000110N167N167-H169 PolarHBondContact O-N 3Å
170C90.5Very high84.6Confident0 Ų050.6 Ų50.60%028%0.275CS..PPolyproline II helixtrans-89.5153.7175.7-700000111.1N158 P159 C160 P198N158-C170 WeakPolarHBondContact OD1-CB 3.15Å; N158-C170 PolarHBondContact OD1-N 2.63Å; P159-C170 HydrophobicContact CG-CB 4.01Å; C160-C170 HydrophobicContact CB-CB 3.76Å; C160-C170 WeakPolarHBondContact CB-SG 3.16Å; C160-C170 WeakPolarHBondContact SG-CB 3.46Å; C160-C170 CovalentContact SG-SG 2.02Å; C160-C170 PolarHBondContact SG-SG 3.02Å; C170-P198 CarbonylContact C-O 3.55Å; C170-P198 VanDerWaalsContact CA-O 3.29Å; C170-P198 WeakPolarHBondContact CA-O 3.23Å; C170-P198 VanDerWaalsContact CB-O 3.24Å; C170-P198 WeakPolarHBondContact CB-O 3.48Å
171D93Very high85Confident3 Ų353 Ų532%0.01629%0.292CS..PPolyproline II helixtrans-64.2148168.7-84.7-0.3000109P159 K177 R197 P198 S199 L272P159-D171 VanDerWaalsContact CD-O 3.28Å; P159-D171 WeakPolarHBondContact CD-O 3.45Å; P159-D171 WeakPolarHBondContact CG-O 3.38Å; D171-K177 IonicContact OD2-NZ 2.68Å; D171-K177 PolarHBondContact OD2-NZ 3.41Å; D171-K177 VanDerWaalsContact OD2-NZ 3.15Å; D171-R197 IonicContact OD1-CZ 2.58Å; D171-R197 IonicContact OD1-NE 3.54Å; D171-R197 PolarHBondContact OD1-NE 3.22Å; D171-R197 IonicContact OD1-NH2 2.71Å; D171-R197 PolarHBondContact OD1-NH2 3.45Å; D171-P198 PolarHBondContact N-O 2.73Å; D171-S199 WeakPolarHBondContact O-CB 3.29Å; D171-S199 PolarHBondContact O-OG 3.26Å; D171-L272 HydrophobicContact CB-CD2 4.22Å
172P95.1Very high85.6Confident0 Ų049.8 Ų49.80%028%0.275CS..PPolyproline II helixtrans-49.7153.5171.2-29.136.4000113L156 F174 S199 D266 F268 N269 L272L156-P172 WeakPolarHBondContact O-CB 3.29Å; P172-F174 WeakPolarHBondContact O-CD1 3.46Å; P172-F174 PolarHBondContact O-N 2.88Å; P172-S199 VanDerWaalsContact C-OG 3.3Å; P172-S199 PolarHBondContact O-OG 3.48Å; P172-D266 WeakPolarHBondContact CB-OD1 3.4Å; P172-F268 HydrophobicContact CB-CB 4.13Å; P172-F268 HydrophobicContact CB-CD2 4.18Å; P172-F268 HydrophobicContact CG-CB 4.45Å; P172-N269 HydrophobicContact CG-CB 3.56Å; P172-L272 HydrophobicContact CG-CD2 4.45Å
173P95Very high86.6Confident5 Ų544.9 Ų44.93%0.03225%0.25CS..PPolyproline II helixtrans-57.6135.2177.7-2232.6000112.3P144 V149 L156 P159 S199P144-P173 HydrophobicContact CB-CB 4.18Å; P144-P173 WeakPolarHBondContact CB-O 3.2Å; V149-P173 HydrophobicContact CB-CB 4.43Å; V149-P173 HydrophobicContact CB-CG 4.33Å; V149-P173 HydrophobicContact CG1-CB 3.7Å; V149-P173 HydrophobicContact CG1-CG 4.08Å; L156-P173 WeakPolarHBondContact O-CD 3.22Å; P159-P173 HydrophobicContact CB-CG 4.3Å; P159-P173 HydrophobicContact CG-CG 4.32Å; P173-S199 WeakPolarHBondContact CA-OG 3.5Å
174F95.8Very high87.7Confident4 Ų447.2 Ų47.22%0.01826%0.26CS..  trans-146.8151.2177.867.1-92.1000110.5L104 A139 V141 D142 P172 K177 Y274L104-F174 HydrophobicContact CB-CZ 4.37Å; L104-F174 HydrophobicContact CD1-CZ 4.43Å; A139-F174 HydrophobicContact CB-CE2 4.13Å; A139-F174 HydrophobicContact CB-CZ 4.14Å; V141-F174 HydrophobicContact CG2-CE1 4.37Å; V141-F174 HydrophobicContact CG2-CE2 4.44Å; V141-F174 HydrophobicContact CG2-CZ 4.09Å; D142-F174 PolarHBondContact N-O 2.84Å; D142-F174 CarbonylContact O-C 3.55Å; D142-F174 VanDerWaalsContact O-O 3.07Å; P172-F174 WeakPolarHBondContact O-CD1 3.46Å; P172-F174 PolarHBondContact O-N 2.88Å; F174-K177 HydrophobicContact CD2-CB 3.86Å; F174-K177 HydrophobicContact CE2-CB 3.68Å; F174-K177 HydrophobicContact CZ-CB 4.36Å; F174-Y274 WeakPolarHBondContact CB-OH 3.18Å
175L96.4Very high89.3Confident1 Ų147.7 Ų47.71%0.00525%0.249CC..SBendtrans-80.8-57.3176.9179.661000112.3F140 V141 D142 K143 D210 W277 S280F140-L175 WeakPolarHBondContact CA-O 3.45Å; F140-L175 WeakPolarHBondContact CB-O 3.39Å; V141-L175 PolarHBondContact N-O 3.17Å; D142-L175 VanDerWaalsContact O-CA 3.29Å; D142-L175 WeakPolarHBondContact O-CA 3.21Å; D142-L175 PolarHBondContact O-N 2.82Å; K143-L175 HydrophobicContact CG-CD1 4.09Å; K143-L175 HydrophobicContact CG-CD2 3.92Å; K143-L175 HydrophobicContact CG-CG 4.49Å; L175-D210 HydrophobicContact CD1-CB 4.1Å; L175-D210 HydrophobicContact CD2-CB 3.47Å; L175-D210 VanDerWaalsContact CD2-CB 3.47Å; L175-D210 HydrophobicContact CG-CB 4.03Å; L175-W277 HydrophobicContact CD2-CE3 3.93Å; L175-W277 HydrophobicContact CD2-CZ3 4.22Å; L175-S280 WeakPolarHBondContact CB-OG 3.49Å
176Y97.5Very high90.8Very high1 Ų143.2 Ų43.20%0.00422%0.219CC..EExtended strand (participates in β ladder)trans-143.3132.8-177.7175.2-119.5000111.8Y99 L101 A139 H178 A211 Q214 V215 I222 L261 G276 W277Y99-Y176 PolarHBondContact OH-OH 2.97Å; L101-Y176 HydrophobicContact CD1-CD2 4.01Å; L101-Y176 HydrophobicContact CD1-CE2 3.58Å; A139-Y176 WeakPolarHBondContact O-CA 3.4Å; A139-Y176 WeakPolarHBondContact O-CD2 3.49Å; Y176-H178 HydrophobicContact CE1-CB 4.48Å; Y176-A211 HydrophobicContact CD2-CB 3.55Å; Y176-A211 HydrophobicContact CE2-CB 4.34Å; Y176-A211 HydrophobicContact CG-CB 3.88Å; Y176-Q214 HydrophobicContact CD1-CB 3.64Å; Y176-Q214 HydrophobicContact CD1-CG 4.11Å; Y176-Q214 HydrophobicContact CE1-CB 3.75Å; Y176-V215 HydrophobicContact CE1-CG2 4.41Å; Y176-V215 HydrophobicContact CE2-CG2 4.03Å; Y176-V215 VanDerWaalsContact OH-CG2 3.3Å; Y176-V215 WeakPolarHBondContact OH-CG2 3.36Å; Y176-I222 WeakPolarHBondContact OH-CD1 3.09Å; Y176-L261 HydrophobicContact CD1-CD2 3.54Å; Y176-L261 HydrophobicContact CE1-CD1 3.97Å; Y176-L261 HydrophobicContact CE1-CD2 3.51Å; Y176-L261 HydrophobicContact CE1-CG 4.33Å; Y176-G276 VanDerWaalsContact O-CA 3.24Å; Y176-G276 WeakPolarHBondContact O-CA 3.43Å; Y176-W277 PolarHBondContact O-N 3Å
177K96.1Very high92.5Very high26 Ų2637.6 Ų37.611%0.11320%0.197CC..EExtended strand (participates in β ladder)trans-128.2120.4178.9179.8175-179-179.20109.5G138 A139 D171 F174 I179 Y274G138-K177 WeakPolarHBondContact CA-O 3.37Å; A139-K177 PolarHBondContact N-O 2.04Å; A139-K177 PolarHBondContact O-N 2.9Å; D171-K177 IonicContact OD2-NZ 2.68Å; D171-K177 PolarHBondContact OD2-NZ 3.41Å; D171-K177 VanDerWaalsContact OD2-NZ 3.15Å; F174-K177 HydrophobicContact CD2-CB 3.86Å; F174-K177 HydrophobicContact CE2-CB 3.68Å; F174-K177 HydrophobicContact CZ-CB 4.36Å; K177-I179 HydrophobicContact CD-CD1 4.43Å; K177-I179 HydrophobicContact CD-CG1 4.18Å; K177-I179 HydrophobicContact CG-CD1 4.46Å; K177-I179 HydrophobicContact CG-CG1 3.85Å; K177-Y274 HydrophobicContact CB-CD2 4.01Å; K177-Y274 HydrophobicContact CB-CE2 4.21Å; K177-Y274 HydrophobicContact CD-CD2 4.04Å; K177-Y274 HydrophobicContact CD-CG 4.11Å; K177-Y274 HydrophobicContact CG-CD2 3.6Å; K177-Y274 HydrophobicContact CG-CE2 4.26Å; K177-Y274 HydrophobicContact CG-CG 4.06Å
178H97.2Very high93.7Very high13 Ų1333.7 Ų33.76%0.0617%0.173CC..EExtended strand (participates in β ladder)trans-83.7122.8168.1-179.178.2000109.3Y99 Y176 L180 S181 A221 I222 L261 L275Y99-H178 AromaticContact CE2-CE1 3.84Å; Y99-H178 AromaticContact CE2-ND1 3.9Å; Y99-H178 AromaticContact CZ-ND1 3.78Å; Y99-H178 PolarHBondContact OH-ND1 2.04Å; Y176-H178 HydrophobicContact CE1-CB 4.48Å; H178-L180 VanDerWaalsContact CE1-C 3.46Å; H178-L180 PolarHBondContact CE1-O 3.14Å; H178-L180 VanDerWaalsContact CE1-O 3.3Å; H178-L180 VanDerWaalsContact NE2-C 3.33Å; H178-S181 WeakPolarHBondContact NE2-CA 3.28Å; H178-S181 PolarHBondContact NE2-N 3.3Å; H178-S181 VanDerWaalsContact NE2-N 3.12Å; H178-S181 PolarHBondContact NE2-OG 3.27Å; H178-S181 VanDerWaalsContact NE2-OG 3.1Å; H178-A221 PolarHBondContact NE2-O 2.92Å; H178-I222 WeakPolarHBondContact ND1-CD1 3.42Å; H178-L261 HydrophobicContact CB-CD1 4.22Å; H178-L275 HydrophobicContact CB-CB 4.39Å; H178-L275 HydrophobicContact CB-CD2 4.31Å; H178-L275 HydrophobicContact CB-CG 4.23Å; H178-L275 PolarHBondContact N-O 3.25Å
179I95.2Very high94.3Very high34 Ų3431.5 Ų31.517%0.17416%0.162CC..EExtended strand (participates in β ladder)trans-108.8-41.9-172.4-62.8171.7000111.5F137 A139 K177 K192 A196F137-I179 HydrophobicContact CD1-CB 3.82Å; F137-I179 HydrophobicContact CD1-CD1 3.66Å; F137-I179 HydrophobicContact CD1-CG1 4.29Å; F137-I179 HydrophobicContact CD1-CG2 3.9Å; F137-I179 HydrophobicContact CE1-CD1 3.48Å; F137-I179 VanDerWaalsContact CE1-CD1 3.48Å; F137-I179 PolarHBondContact O-N 2.86Å; F137-I179 VanDerWaalsContact O-N 3.08Å; A139-I179 HydrophobicContact CB-CD1 3.72Å; K177-I179 HydrophobicContact CD-CD1 4.43Å; K177-I179 HydrophobicContact CD-CG1 4.18Å; K177-I179 HydrophobicContact CG-CD1 4.46Å; K177-I179 HydrophobicContact CG-CG1 3.85Å; I179-K192 HydrophobicContact CG2-CB 4.09Å; I179-K192 HydrophobicContact CG2-CD 4.43Å; I179-A196 HydrophobicContact CD1-CB 4.26Å
180L96.1Very high94.5Very high12 Ų1229.3 Ų29.36%0.06315%0.15CC..EExtended strand (participates in β ladder)trans-143.8123-178.2-179.961.8000110.9G136 F137 H178 T183 E188 F189 K192G136-L180 CarbonylContact C-O 3.6Å; G136-L180 WeakPolarHBondContact CA-O 3.2Å; F137-L180 HydrophobicContact CB-CB 4.06Å; F137-L180 PolarHBondContact N-O 2.75Å; F137-L180 PolarHBondContact O-N 3.04Å; H178-L180 VanDerWaalsContact CE1-C 3.46Å; H178-L180 PolarHBondContact CE1-O 3.14Å; H178-L180 VanDerWaalsContact CE1-O 3.3Å; H178-L180 VanDerWaalsContact NE2-C 3.33Å; L180-T183 HydrophobicContact CD1-CG2 4.09Å; L180-T183 HydrophobicContact CD2-CG2 4.05Å; L180-T183 HydrophobicContact CG-CG2 4.19Å; L180-E188 HydrophobicContact CD1-CG 3.96Å; L180-E188 HydrophobicContact CD2-CG 4.47Å; L180-F189 HydrophobicContact CD2-CB 3.78Å; L180-F189 HydrophobicContact CD2-CD2 3.97Å; L180-F189 HydrophobicContact CD2-CG 4.31Å; L180-K192 HydrophobicContact CB-CG 4.48Å; L180-K192 HydrophobicContact CD1-CG 4.47Å; L180-K192 HydrophobicContact CD2-CB 4.45Å; L180-K192 HydrophobicContact CD2-CG 4.39Å
181S97.5Very high94.5Very high54 Ų5433.3 Ų33.338%0.37817%0.168SC..EExtended strand (participates in β ladder)trans-68.6154.8170.1-51.80000110.5H178 T183 A221 I222H178-S181 WeakPolarHBondContact NE2-CA 3.28Å; H178-S181 PolarHBondContact NE2-N 3.3Å; H178-S181 VanDerWaalsContact NE2-N 3.12Å; H178-S181 PolarHBondContact NE2-OG 3.27Å; H178-S181 VanDerWaalsContact NE2-OG 3.1Å; S181-T183 PolarHBondContact O-N 2.97Å; S181-A221 PolarHBondContact OG-O 2.97Å; S181-I222 WeakPolarHBondContact CA-O 3.41Å
182L97.3Very high94.3Very high16 Ų1637.5 Ų37.58%0.08419%0.186CC..EExtended strand (participates in β ladder)trans-53.8121.6179.8-72.7158.6000111.2D97 Q134 I222 G223 W224D97-L182 HydrophobicContact CB-CD1 3.89Å; D97-L182 HydrophobicContact CB-CD2 3.96Å; Q134-L182 HydrophobicContact CB-CB 4.22Å; Q134-L182 HydrophobicContact CB-CD2 4.39Å; L182-I222 HydrophobicContact CD1-CG2 3.95Å; L182-I222 HydrophobicContact CG-CG2 4.34Å; L182-I222 PolarHBondContact N-O 3.19Å; L182-G223 WeakPolarHBondContact CD1-O 3.4Å; L182-W224 HydrophobicContact CD1-CD2 3.78Å; L182-W224 HydrophobicContact CD1-CE3 3.33Å; L182-W224 HydrophobicContact CD1-CG 4.36Å; L182-W224 HydrophobicContact CD1-CZ3 3.76Å
183T95.7Very high93.9Very high27 Ų2737.5 Ų37.517%0.16619%0.186CC..EExtended strand (participates in β ladder)trans-143.1155.3-176.7-175.20000110.9Q134 M135 L180 S181 N185Q134-T183 CarbonylContact C-O 3.58Å; Q134-T183 WeakPolarHBondContact CA-O 3.27Å; M135-T183 PolarHBondContact N-O 3.32Å; M135-T183 PolarHBondContact O-N 3.44Å; L180-T183 HydrophobicContact CD1-CG2 4.09Å; L180-T183 HydrophobicContact CD2-CG2 4.05Å; L180-T183 HydrophobicContact CG-CG2 4.19Å; S181-T183 PolarHBondContact O-N 2.97Å; T183-N185 VanDerWaalsContact C-N 3.31Å; T183-N185 HydrophobicContact CG2-CB 4.24Å; T183-N185 WeakPolarHBondContact OG1-CB 3.34Å; T183-N185 PolarHBondContact OG1-N 2.81Å; T183-N185 VanDerWaalsContact OG1-N 3.15Å
184D93.8Very high93.4Very high111 Ų11142.8 Ų42.859%0.59421%0.209SC*.SBendtrans-89.50.5169.361.4-5.6000112.4F186D184-F186 VanDerWaalsContact O-CD2 3.26Å; D184-F186 WeakPolarHBondContact O-CD2 3.29Å; D184-F186 VanDerWaalsContact O-CE2 3.25Å; D184-F186 WeakPolarHBondContact O-CE2 3.44Å; D184-F186 PolarHBondContact O-N 3.41Å; D184-F186 VanDerWaalsContact O-N 3.16Å
185N94.9Very high92.8Very high69 Ų6947.9 Ų47.937%0.36924%0.24SC..  trans-82.682.9174-171.3-2.4000111.7T183 E187 E188 F189T183-N185 VanDerWaalsContact C-N 3.31Å; T183-N185 HydrophobicContact CG2-CB 4.24Å; T183-N185 WeakPolarHBondContact OG1-CB 3.34Å; T183-N185 PolarHBondContact OG1-N 2.81Å; T183-N185 VanDerWaalsContact OG1-N 3.15Å; N185-E187 VanDerWaalsContact C-N 3.25Å; N185-E187 PolarHBondContact O-N 2.95Å; N185-E187 PolarHBondContact OD1-N 2.66Å; N185-E188 HydrophobicContact CB-CB 4.08Å; N185-E188 WeakPolarHBondContact ND2-CB 3.49Å; N185-E188 PolarHBondContact ND2-OE2 2.91Å; N185-E188 WeakPolarHBondContact O-CB 2.99Å; N185-E188 PolarHBondContact O-N 3.23Å; N185-E188 VanDerWaalsContact O-N 3.16Å; N185-E188 PolarHBondContact OD1-N 3.23Å; N185-F189 PolarHBondContact O-N 2.78Å
186F91.7Very high92.2Very high21 Ų2148.5 Ų48.59%0.09225%0.246CC..Hα-helixtrans-66.3-24.3-178.1-53.1-64.6000114.2V123 L133 M135 D184 F189 R190V123-F186 HydrophobicContact CB-CG 4.49Å; V123-F186 HydrophobicContact CG1-CD1 4.44Å; V123-F186 HydrophobicContact CG1-CD2 3.86Å; V123-F186 HydrophobicContact CG1-CE1 4.5Å; V123-F186 HydrophobicContact CG1-CE2 3.94Å; V123-F186 HydrophobicContact CG1-CG 4.13Å; V123-F186 HydrophobicContact CG1-CZ 4.26Å; V123-F186 HydrophobicContact CG2-CB 3.93Å; V123-F186 HydrophobicContact CG2-CD1 3.37Å; V123-F186 HydrophobicContact CG2-CD2 4.11Å; V123-F186 HydrophobicContact CG2-CE1 3.86Å; V123-F186 HydrophobicContact CG2-CG 3.5Å; V123-F186 HydrophobicContact CG2-CZ 4.43Å; L133-F186 HydrophobicContact CB-CZ 4.29Å; L133-F186 HydrophobicContact CD2-CE1 3.86Å; L133-F186 HydrophobicContact CD2-CZ 4Å; L133-F186 HydrophobicContact CG-CE1 4.11Å; L133-F186 HydrophobicContact CG-CZ 4.2Å; M135-F186 HydrophobicContact CB-CD1 4.46Å; M135-F186 HydrophobicContact CB-CE1 4.4Å; M135-F186 HydrophobicContact CG-CD1 4.28Å; M135-F186 HydrophobicContact CG-CE1 4Å; M135-F186 HydrophobicContact SD-CD1 3.63Å; M135-F186 HydrophobicContact SD-CE1 3.75Å; D184-F186 VanDerWaalsContact O-CD2 3.26Å; D184-F186 WeakPolarHBondContact O-CD2 3.29Å; D184-F186 VanDerWaalsContact O-CE2 3.25Å; D184-F186 WeakPolarHBondContact O-CE2 3.44Å; D184-F186 PolarHBondContact O-N 3.41Å; D184-F186 VanDerWaalsContact O-N 3.16Å; F186-F189 PolarHBondContact O-N 2.75Å; F186-R190 PolarHBondContact O-N 3.09Å
187E91.4Very high91.7Very high95 Ų9553.6 Ų53.644%0.44427%0.265SS..Hα-helixtrans-68.1-40.8174.1-66.8-67.6124.700110.6N185 R190 E191N185-E187 VanDerWaalsContact C-N 3.25Å; N185-E187 PolarHBondContact O-N 2.95Å; N185-E187 PolarHBondContact OD1-N 2.66Å; E187-R190 PolarHBondContact O-N 3.05Å; E187-R190 IonicContact OE1-CZ 2.94Å; E187-R190 IonicContact OE1-NH1 3.2Å; E187-R190 PolarHBondContact OE1-NH1 2.68Å; E187-R190 IonicContact OE1-NH2 3.39Å; E187-R190 IonicContact OE2-CZ 2.73Å; E187-R190 IonicContact OE2-NH1 2.84Å; E187-R190 PolarHBondContact OE2-NH1 3.17Å; E187-R190 IonicContact OE2-NH2 3.65Å; E187-R190 PolarHBondContact OE2-NH2 2.58Å; E187-E191 WeakPolarHBondContact O-CG 3.28Å; E187-E191 PolarHBondContact O-N 3.38Å
188E93Very high91.4Very high75 Ų7553 Ų5335%0.3526%0.263SS..Hα-helixtrans-64.3-41.3173.8178.9171-163.400111.9L180 N185 R190 E191 K192L180-E188 HydrophobicContact CD1-CG 3.96Å; L180-E188 HydrophobicContact CD2-CG 4.47Å; N185-E188 HydrophobicContact CB-CB 4.08Å; N185-E188 WeakPolarHBondContact ND2-CB 3.49Å; N185-E188 PolarHBondContact ND2-OE2 2.91Å; N185-E188 WeakPolarHBondContact O-CB 2.99Å; N185-E188 PolarHBondContact O-N 3.23Å; N185-E188 VanDerWaalsContact O-N 3.16Å; N185-E188 PolarHBondContact OD1-N 3.23Å; E188-R190 VanDerWaalsContact C-N 3.31Å; E188-R190 PolarHBondContact O-N 3.15Å; E188-E191 PolarHBondContact O-N 3.11Å; E188-K192 HydrophobicContact CG-CG 4.15Å; E188-K192 WeakPolarHBondContact O-CB 3.21Å; E188-K192 VanDerWaalsContact O-CG 3.23Å; E188-K192 WeakPolarHBondContact O-CG 3.21Å; E188-K192 PolarHBondContact O-N 2.79Å
189F91.5Very high91.2Very high0 Ų052.3 Ų52.30%026%0.26CS..Hα-helixtrans-55.1-47.7171.7-179.8-83.8000111.9F100 T119 M135 G136 F137 L180 N185 F186 E191 K192 T193F100-F189 HydrophobicContact CB-CE2 4.3Å; F100-F189 HydrophobicContact CB-CZ 4.21Å; F100-F189 HydrophobicContact CD1-CZ 4.25Å; F100-F189 AromaticContact CD2-CE2 3.81Å; F100-F189 HydrophobicContact CD2-CE2 3.81Å; F100-F189 AromaticContact CD2-CZ 3.66Å; F100-F189 HydrophobicContact CD2-CZ 3.66Å; F100-F189 HydrophobicContact CE2-CE2 4.47Å; F100-F189 HydrophobicContact CE2-CZ 4.09Å; F100-F189 HydrophobicContact CG-CE2 4.16Å; F100-F189 AromaticContact CG-CZ 3.78Å; F100-F189 HydrophobicContact CG-CZ 3.78Å; T119-F189 HydrophobicContact CG2-CD1 3.63Å; T119-F189 HydrophobicContact CG2-CE1 4.18Å; M135-F189 HydrophobicContact CB-CD2 3.86Å; M135-F189 HydrophobicContact CB-CE2 4.19Å; M135-F189 HydrophobicContact CB-CG 4.4Å; M135-F189 HydrophobicContact CE-CD1 3.93Å; M135-F189 HydrophobicContact CE-CD2 4.25Å; M135-F189 HydrophobicContact CE-CE1 3.63Å; M135-F189 HydrophobicContact CE-CE2 3.98Å; M135-F189 HydrophobicContact CE-CG 4.24Å; M135-F189 HydrophobicContact CE-CZ 3.67Å; G136-F189 WeakPolarHBondContact O-CE2 3.41Å; F137-F189 HydrophobicContact CB-CD2 4.25Å; F137-F189 HydrophobicContact CB-CE2 3.86Å; F137-F189 HydrophobicContact CD2-CE2 4.36Å; F137-F189 HydrophobicContact CD2-CZ 4.39Å; F137-F189 HydrophobicContact CG-CE2 4.48Å; L180-F189 HydrophobicContact CD2-CB 3.78Å; L180-F189 HydrophobicContact CD2-CD2 3.97Å; L180-F189 HydrophobicContact CD2-CG 4.31Å; N185-F189 PolarHBondContact O-N 2.78Å; F186-F189 PolarHBondContact O-N 2.75Å; F189-E191 PolarHBondContact O-N 2.87Å; F189-K192 PolarHBondContact O-N 3.04Å; F189-T193 HydrophobicContact CD1-CG2 4.18Å; F189-T193 HydrophobicContact CE1-CG2 3.78Å; F189-T193 HydrophobicContact CE2-CG2 4.44Å; F189-T193 HydrophobicContact CZ-CG2 3.92Å; F189-T193 WeakPolarHBondContact O-CG2 3.46Å; F189-T193 PolarHBondContact O-N 3.3Å; F189-T193 PolarHBondContact O-OG1 3.12Å
190R89.6Confident90.8Very high48 Ų4851.2 Ų51.218%0.18126%0.257CS..Hα-helixtrans-62.4-43.7178.7-167.5-174.467.3-136.3-3.1112.1S116 T119 F186 E187 E188 T193 K194S116-R190 PolarHBondContact OG-O 2.73Å; T119-R190 HydrophobicContact CG2-CB 4.29Å; F186-R190 PolarHBondContact O-N 3.09Å; E187-R190 PolarHBondContact O-N 3.05Å; E187-R190 IonicContact OE1-CZ 2.94Å; E187-R190 IonicContact OE1-NH1 3.2Å; E187-R190 PolarHBondContact OE1-NH1 2.68Å; E187-R190 IonicContact OE1-NH2 3.39Å; E187-R190 IonicContact OE2-CZ 2.73Å; E187-R190 IonicContact OE2-NH1 2.84Å; E187-R190 PolarHBondContact OE2-NH1 3.17Å; E187-R190 IonicContact OE2-NH2 3.65Å; E187-R190 PolarHBondContact OE2-NH2 2.58Å; E188-R190 VanDerWaalsContact C-N 3.31Å; E188-R190 PolarHBondContact O-N 3.15Å; R190-T193 WeakPolarHBondContact CA-OG1 3.41Å; R190-T193 PolarHBondContact O-OG1 3.35Å; R190-K194 WeakPolarHBondContact O-CG 3.01Å; R190-K194 PolarHBondContact O-N 3.15Å
191E90.5Very high90.5Very high84 Ų8452.4 Ų52.439%0.39326%0.263SS..Hα-helixtrans-70.6-37.3-179.7-65.4-50.1128.600112.4E187 E188 F189 K194 V195E187-E191 WeakPolarHBondContact O-CG 3.28Å; E187-E191 PolarHBondContact O-N 3.38Å; E188-E191 PolarHBondContact O-N 3.11Å; F189-E191 PolarHBondContact O-N 2.87Å; E191-K194 PolarHBondContact O-N 3.14Å; E191-K194 IonicContact OE1-NZ 2.78Å; E191-K194 PolarHBondContact OE1-NZ 2.75Å; E191-V195 VanDerWaalsContact O-CG2 3.32Å; E191-V195 WeakPolarHBondContact O-CG2 3.28Å; E191-V195 PolarHBondContact O-N 2.76Å
192K89.8Confident90.2Very high91 Ų9154.8 Ų54.840%0.39627%0.272SS..Hα-helixtrans-67-36.3176.5-69.8-68.6-177.3177.10112.8I179 L180 E188 F189 A196I179-K192 HydrophobicContact CG2-CB 4.09Å; I179-K192 HydrophobicContact CG2-CD 4.43Å; L180-K192 HydrophobicContact CB-CG 4.48Å; L180-K192 HydrophobicContact CD1-CG 4.47Å; L180-K192 HydrophobicContact CD2-CB 4.45Å; L180-K192 HydrophobicContact CD2-CG 4.39Å; E188-K192 HydrophobicContact CG-CG 4.15Å; E188-K192 WeakPolarHBondContact O-CB 3.21Å; E188-K192 VanDerWaalsContact O-CG 3.23Å; E188-K192 WeakPolarHBondContact O-CG 3.21Å; E188-K192 PolarHBondContact O-N 2.79Å; F189-K192 PolarHBondContact O-N 3.04Å; K192-A196 PolarHBondContact O-N 3.26Å
193T86.5Confident89.9Confident0 Ų056.6 Ų56.60%028%0.281CS..Hα-helixtrans-68.7-40.6175.349.10000112S116 F137 F189 R190 V195 A196S116-T193 WeakPolarHBondContact CB-OG1 3.42Å; S116-T193 PolarHBondContact OG-OG1 3.38Å; S116-T193 VanDerWaalsContact OG-OG1 3.1Å; F137-T193 HydrophobicContact CD1-CG2 3.95Å; F137-T193 HydrophobicContact CD2-CG2 3.77Å; F137-T193 HydrophobicContact CE1-CG2 4.05Å; F137-T193 HydrophobicContact CE2-CG2 3.9Å; F137-T193 HydrophobicContact CG-CG2 3.83Å; F137-T193 HydrophobicContact CZ-CG2 4.05Å; F189-T193 HydrophobicContact CD1-CG2 4.18Å; F189-T193 HydrophobicContact CE1-CG2 3.78Å; F189-T193 HydrophobicContact CE2-CG2 4.44Å; F189-T193 HydrophobicContact CZ-CG2 3.92Å; F189-T193 WeakPolarHBondContact O-CG2 3.46Å; F189-T193 PolarHBondContact O-N 3.3Å; F189-T193 PolarHBondContact O-OG1 3.12Å; R190-T193 WeakPolarHBondContact CA-OG1 3.41Å; R190-T193 PolarHBondContact O-OG1 3.35Å; T193-V195 VanDerWaalsContact C-N 3.33Å; T193-V195 PolarHBondContact O-N 3.2Å; T193-A196 PolarHBondContact O-N 3.42Å
194K83.3Confident89.6Confident116 Ų11659.3 Ų59.350%0.50430%0.302SS..Hα-helixtrans-62.5-36176.6-72.4178.5-172.8163.50114.2S116 R190 E191 A196S116-K194 WeakPolarHBondContact OG-CG 3.5Å; R190-K194 WeakPolarHBondContact O-CG 3.01Å; R190-K194 PolarHBondContact O-N 3.15Å; E191-K194 PolarHBondContact O-N 3.14Å; E191-K194 IonicContact OE1-NZ 2.78Å; E191-K194 PolarHBondContact OE1-NZ 2.75Å; K194-A196 VanDerWaalsContact C-N 3.34Å
195V83Confident89.7Confident112 Ų11256 Ų5668%0.67929%0.286SS*.Hα-helixtrans-85.9-11.2-174.2178.30000111.8E191 T193 R197E191-V195 VanDerWaalsContact O-CG2 3.32Å; E191-V195 WeakPolarHBondContact O-CG2 3.28Å; E191-V195 PolarHBondContact O-N 2.76Å; T193-V195 VanDerWaalsContact C-N 3.33Å; T193-V195 PolarHBondContact O-N 3.2Å; V195-R197 PolarHBondContact O-N 2.97Å
196A84.9Confident89.6Confident14 Ų1453 Ų5312%0.11627%0.27CS..PPolyproline II helixtrans-65.1121.8177.200000110.1L104 L112 F137 I179 K192 T193 K194L104-A196 HydrophobicContact CD1-CB 4.09Å; L112-A196 HydrophobicContact CD2-CB 4.19Å; F137-A196 HydrophobicContact CE1-CB 4.09Å; I179-A196 HydrophobicContact CD1-CB 4.26Å; K192-A196 PolarHBondContact O-N 3.26Å; T193-A196 PolarHBondContact O-N 3.42Å; K194-A196 VanDerWaalsContact C-N 3.34Å
197R86.7Confident89.9Confident107 Ų10752.1 Ų52.140%0.40427%0.266SS..PPolyproline II helixtrans-91.8142.7177.8-67.9-170.4-65.5-147.61.2110D171 V195D171-R197 IonicContact OD1-CZ 2.58Å; D171-R197 IonicContact OD1-NE 3.54Å; D171-R197 PolarHBondContact OD1-NE 3.22Å; D171-R197 IonicContact OD1-NH2 2.71Å; D171-R197 PolarHBondContact OD1-NH2 3.45Å; V195-R197 PolarHBondContact O-N 2.97Å
198P89.4Confident90.1Very high13 Ų1347.6 Ų47.68%0.08425%0.245CC..PPolyproline II helixtrans-67.2161.7174.929.5-35000111.1L104 I109 C170 D171L104-P198 WeakPolarHBondContact O-CA 3.33Å; I109-P198 HydrophobicContact CD1-CG 4.04Å; I109-P198 HydrophobicContact CG1-CG 4.33Å; C170-P198 CarbonylContact C-O 3.55Å; C170-P198 VanDerWaalsContact CA-O 3.29Å; C170-P198 WeakPolarHBondContact CA-O 3.23Å; C170-P198 VanDerWaalsContact CB-O 3.24Å; C170-P198 WeakPolarHBondContact CB-O 3.48Å; D171-P198 PolarHBondContact N-O 2.73Å
199S92.5Very high90.3Very high0 Ų044.2 Ų44.20%023%0.229CC..BIsolated β-bridgetrans-128.6-163.1168.3-166.20000109.5L104 S105 Y106 D171 P172 P173L104-S199 PolarHBondContact O-N 2.03Å; S105-S199 CarbonylContact C-O 3.58Å; Y106-S199 PolarHBondContact N-O 3.32Å; D171-S199 WeakPolarHBondContact O-CB 3.29Å; D171-S199 PolarHBondContact O-OG 3.26Å; P172-S199 VanDerWaalsContact C-OG 3.3Å; P172-S199 PolarHBondContact O-OG 3.48Å; P173-S199 WeakPolarHBondContact CA-OG 3.5Å
200G88.3Confident90.5Very high10 Ų1044.2 Ų44.210%0.10323%0.229CC..  trans-164.9146.1179.400000113.5P159P159-G200 WeakPolarHBondContact CB-O 3.24Å
201N89.9Confident90.9Very high37 Ų3741.9 Ų41.920%0.19822%0.221CC..  trans-113.6175170.956-35.3000109.6V141 D142 D203 E206V141-N201 HydrophobicContact CG1-CB 4.04Å; D142-N201 HydrophobicContact CB-CB 4.07Å; N201-D203 PolarHBondContact ND2-O 3.16Å; N201-D203 VanDerWaalsContact ND2-O 3.09Å; N201-E206 PolarHBondContact ND2-OE1 2.94Å; N201-E206 PolarHBondContact ND2-OE2 3.28Å; N201-E206 PolarHBondContact OD1-OE1 3.36Å
202L90.5Very high91.2Very high105 Ų10537.9 Ų37.955%0.5520%0.202SC..SBendtrans-100-36.4-175.8-178.961.5000112.3F148 V150F148-L202 WeakPolarHBondContact O-CB 3.05Å; F148-L202 PolarHBondContact O-N 3.37Å; V150-L202 HydrophobicContact CG2-CD1 4.08Å; V150-L202 HydrophobicContact CG2-CD2 4.3Å
203D90.8Very high91.5Very high53 Ų5333.6 Ų33.628%0.28318%0.183SC..SBendtrans-93.1-173.917661.1-34.8000112F148 N201 H241F148-D203 WeakPolarHBondContact CA-OD1 3.42Å; F148-D203 WeakPolarHBondContact CD1-OD2 3.37Å; N201-D203 PolarHBondContact ND2-O 3.16Å; N201-D203 VanDerWaalsContact ND2-O 3.09Å; D203-H241 IonicContact OD2-CE1 3.38Å; D203-H241 PolarHBondContact OD2-CE1 3.44Å; D203-H241 IonicContact OD2-NE2 2.78Å; D203-H241 PolarHBondContact OD2-NE2 2.97Å
204S90.6Very high92Very high85 Ų8533.6 Ų33.659%0.59418%0.183SC*.SBendtrans-107.9-30.1-170.9174.30000114.8
205P94.3Very high92.7Very high41 Ų4128.1 Ų28.127%0.26616%0.159SC..EExtended strand (participates in β ladder)trans-71.7148.1168.2-12.128.2000110.4H241P205-H241 PolarHBondContact O-NE2 2.72Å
206E94.5Very high93.3Very high7 Ų722.9 Ų22.93%0.03313%0.128CC..EExtended strand (participates in β ladder)trans-114164.4-177.9-57.3-59.415200111.6F140 V141 N201 G208 G239 F240 H241F140-E206 HydrophobicContact CD2-CB 4.3Å; F140-E206 HydrophobicContact CE2-CB 4.02Å; V141-E206 VanDerWaalsContact C-OE2 3.3Å; N201-E206 PolarHBondContact ND2-OE1 2.94Å; N201-E206 PolarHBondContact ND2-OE2 3.28Å; N201-E206 PolarHBondContact OD1-OE1 3.36Å; E206-G208 PolarHBondContact O-N 2.85Å; E206-G239 PolarHBondContact N-O 3.37Å; E206-F240 WeakPolarHBondContact O-CA 3.42Å; E206-H241 PolarHBondContact O-N 3.01Å
207G96.1Very high93.9Very high1 Ų124.2 Ų24.21%0.0113%0.13CC..  trans-85.129.2177.200000114.7V141 D142 M209 D210 A211V141-G207 WeakPolarHBondContact O-CA 3.17Å; V141-G207 PolarHBondContact O-N 2.91Å; D142-G207 PolarHBondContact OD1-N 2.89Å; G207-M209 VanDerWaalsContact C-N 3.29Å; G207-M209 PolarHBondContact O-N 3.23Å; G207-D210 PolarHBondContact O-N 3.29Å; G207-A211 PolarHBondContact O-N 3.48Å
208G96.2Very high94.4Very high0 Ų019.3 Ų19.30%011%0.112CC..Hα-helixtrans-63.6-28.9-176.100000114.6F140 E206 A211 L212F140-G208 VanDerWaalsContact CD2-CA 3.45Å; E206-G208 PolarHBondContact O-N 2.85Å; G208-A211 WeakPolarHBondContact O-CB 3.1Å; G208-A211 PolarHBondContact O-N 3.09Å; G208-L212 WeakPolarHBondContact O-CB 3.29Å; G208-L212 PolarHBondContact O-N 3.39Å
209M96.9Very high94.6Very high4 Ų421.1 Ų21.12%0.0213%0.125CC..Hα-helixtrans-69.9-39177.4-65.3-59.2108.700112.2G207 A211 L212 L213 F234 F240 P286 I291 F304 L317G207-M209 VanDerWaalsContact C-N 3.29Å; G207-M209 PolarHBondContact O-N 3.23Å; M209-A211 VanDerWaalsContact C-N 3.3Å; M209-A211 PolarHBondContact O-N 3.02Å; M209-L212 HydrophobicContact CE-CD2 4.46Å; M209-L212 PolarHBondContact O-N 2.8Å; M209-L212 HydrophobicContact SD-CD2 4.43Å; M209-L213 WeakPolarHBondContact O-CB 3.16Å; M209-L213 PolarHBondContact O-N 3Å; M209-F234 HydrophobicContact CE-CE2 3.98Å; M209-F234 HydrophobicContact CE-CZ 4.07Å; M209-F240 HydrophobicContact CE-CB 4.35Å; M209-F240 HydrophobicContact CE-CG 4.37Å; M209-F240 HydrophobicContact CG-CB 4.1Å; M209-F240 HydrophobicContact CG-CD2 3.95Å; M209-F240 HydrophobicContact CG-CG 4.2Å; M209-P286 HydrophobicContact CB-CG 3.85Å; M209-I291 HydrophobicContact CB-CD1 4.25Å; M209-I291 HydrophobicContact CB-CG1 4.38Å; M209-I291 WeakPolarHBondContact O-CD1 3.38Å; M209-I291 HydrophobicContact SD-CG1 4.44Å; M209-F304 HydrophobicContact CE-CE1 4.08Å; M209-L317 HydrophobicContact CE-CD2 3.98Å; M209-L317 HydrophobicContact SD-CD2 4.01Å
210D97Very high94.7Very high0 Ų030.2 Ų30.20%017%0.168CC..Hα-helixtrans-61-41.1171-80.5-106.5000111.8K143 L175 G207 L213 Q214 W277 Y285 P286K143-D210 IonicContact NZ-OD1 3.39Å; K143-D210 PolarHBondContact NZ-OD1 3.02Å; K143-D210 IonicContact NZ-OD2 2.92Å; L175-D210 HydrophobicContact CD1-CB 4.1Å; L175-D210 HydrophobicContact CD2-CB 3.47Å; L175-D210 VanDerWaalsContact CD2-CB 3.47Å; L175-D210 HydrophobicContact CG-CB 4.03Å; G207-D210 PolarHBondContact O-N 3.29Å; D210-L213 WeakPolarHBondContact O-CB 3.37Å; D210-L213 PolarHBondContact O-N 3.3Å; D210-Q214 PolarHBondContact O-N 3.13Å; D210-W277 HydrophobicContact CB-CE3 4.2Å; D210-W277 HydrophobicContact CB-CZ3 3.64Å; D210-W277 VanDerWaalsContact OD1-CH2 3.31Å; D210-W277 WeakPolarHBondContact OD1-CH2 3.4Å; D210-W277 WeakPolarHBondContact OD1-CZ3 3.18Å; D210-Y285 WeakPolarHBondContact OD2-CA 3.49Å; D210-Y285 WeakPolarHBondContact OD2-CD1 3.03Å; D210-P286 WeakPolarHBondContact OD2-CD 3.41Å
211A97.5Very high95.1Very high0 Ų031.1 Ų31.10%017%0.174CC..Hα-helixtrans-63.4-45.7177.400000111.2L101 F140 Y176 G207 G208 M209 L213 Q214 V215L101-A211 HydrophobicContact CD1-CB 4.04Å; L101-A211 HydrophobicContact CD2-CB 4.12Å; F140-A211 HydrophobicContact CB-CB 3.55Å; F140-A211 HydrophobicContact CD1-CB 4.17Å; F140-A211 HydrophobicContact CG-CB 4.01Å; Y176-A211 HydrophobicContact CD2-CB 3.55Å; Y176-A211 HydrophobicContact CE2-CB 4.34Å; Y176-A211 HydrophobicContact CG-CB 3.88Å; G207-A211 PolarHBondContact O-N 3.48Å; G208-A211 WeakPolarHBondContact O-CB 3.1Å; G208-A211 PolarHBondContact O-N 3.09Å; M209-A211 VanDerWaalsContact C-N 3.3Å; M209-A211 PolarHBondContact O-N 3.02Å; A211-L213 VanDerWaalsContact C-N 3.29Å; A211-L213 PolarHBondContact O-N 3.26Å; A211-Q214 PolarHBondContact O-N 2.68Å; A211-V215 WeakPolarHBondContact O-CG2 3.39Å; A211-V215 PolarHBondContact O-N 3.41Å
212L97.2Very high95.5Very high0 Ų029.4 Ų29.40%017%0.165CC..Hα-helixtrans-60.6-38.8175.5-17459.2000111.9L101 G208 M209 V215 A216 V232 I291 L295 V302L101-L212 HydrophobicContact CD2-CB 4.15Å; L101-L212 HydrophobicContact CD2-CD1 4.32Å; G208-L212 WeakPolarHBondContact O-CB 3.29Å; G208-L212 PolarHBondContact O-N 3.39Å; M209-L212 HydrophobicContact CE-CD2 4.46Å; M209-L212 PolarHBondContact O-N 2.8Å; M209-L212 HydrophobicContact SD-CD2 4.43Å; L212-V215 PolarHBondContact O-N 2.88Å; L212-A216 PolarHBondContact O-N 3.03Å; L212-V232 HydrophobicContact CD1-CB 4.2Å; L212-V232 HydrophobicContact CD1-CG1 3.93Å; L212-V232 HydrophobicContact CD1-CG2 4.22Å; L212-I291 HydrophobicContact CD2-CG2 3.93Å; L212-L295 HydrophobicContact CD1-CD2 4.04Å; L212-L295 HydrophobicContact CD2-CD1 4.14Å; L212-L295 HydrophobicContact CG-CD2 4.14Å; L212-V302 HydrophobicContact CD1-CG2 4Å; L212-V302 HydrophobicContact CD2-CG1 4.46Å; L212-V302 HydrophobicContact CD2-CG2 4.17Å
213L96.4Very high95.8Very high1 Ų125.7 Ų25.71%0.00515%0.153CC..Hα-helixtrans-60.3-46.2174.3-168.971.8000111.8M209 D210 A211 A216 R217 P255 P286 E290 I291 V294M209-L213 WeakPolarHBondContact O-CB 3.16Å; M209-L213 PolarHBondContact O-N 3Å; D210-L213 WeakPolarHBondContact O-CB 3.37Å; D210-L213 PolarHBondContact O-N 3.3Å; A211-L213 VanDerWaalsContact C-N 3.29Å; A211-L213 PolarHBondContact O-N 3.26Å; L213-A216 PolarHBondContact O-N 2.94Å; L213-R217 WeakPolarHBondContact O-CB 3.5Å; L213-R217 WeakPolarHBondContact O-CG 3.5Å; L213-R217 PolarHBondContact O-N 2.83Å; L213-P255 HydrophobicContact CD2-CB 3.54Å; L213-P255 HydrophobicContact CD2-CG 4.12Å; L213-P286 HydrophobicContact CD2-CB 4.02Å; L213-P286 HydrophobicContact CD2-CG 4.24Å; L213-E290 HydrophobicContact CD1-CG 4.16Å; L213-I291 HydrophobicContact CB-CD1 3.86Å; L213-I291 HydrophobicContact CD1-CD1 3.91Å; L213-I291 HydrophobicContact CG-CD1 4.45Å; L213-V294 HydrophobicContact CD1-CB 4.19Å; L213-V294 HydrophobicContact CD1-CG1 4.38Å; L213-V294 HydrophobicContact CD1-CG2 3.85Å
214Q96.9Very high96Very high0 Ų024.4 Ų24.40%014%0.144CC..Hα-helixtrans-67.1-41.1176.7-67-57.8-46.700112.1Y176 D210 A211 A216 R217 C218 L261 W277Y176-Q214 HydrophobicContact CD1-CB 3.64Å; Y176-Q214 HydrophobicContact CD1-CG 4.11Å; Y176-Q214 HydrophobicContact CE1-CB 3.75Å; D210-Q214 PolarHBondContact O-N 3.13Å; A211-Q214 PolarHBondContact O-N 2.68Å; Q214-A216 PolarHBondContact O-N 3.16Å; Q214-R217 PolarHBondContact O-N 2.79Å; Q214-C218 WeakPolarHBondContact O-CB 3.03Å; Q214-C218 PolarHBondContact O-N 2.03Å; Q214-C218 PolarHBondContact O-SG 2.82Å; Q214-C218 VanDerWaalsContact O-SG 3.33Å; Q214-L261 HydrophobicContact CB-CD2 4.35Å; Q214-W277 HydrophobicContact CG-CB 4.34Å; Q214-W277 HydrophobicContact CG-CD2 3.83Å; Q214-W277 HydrophobicContact CG-CE3 3.24Å; Q214-W277 HydrophobicContact CG-CG 4.3Å; Q214-W277 HydrophobicContact CG-CZ3 3.77Å; Q214-W277 VanDerWaalsContact NE2-CZ3 3.31Å
215V97.6Very high96.1Very high0 Ų023.4 Ų23.40%013%0.127CC..Hα-helixtrans-57.2-38.3176168.10000111.5Y99 L101 Y176 A211 L212 I222 W224 V232Y99-V215 HydrophobicContact CD1-CG1 3.86Å; Y99-V215 HydrophobicContact CD1-CG2 3.95Å; Y99-V215 HydrophobicContact CE1-CG1 4.2Å; Y99-V215 HydrophobicContact CE1-CG2 3.49Å; Y99-V215 VanDerWaalsContact CE1-CG2 3.49Å; Y99-V215 HydrophobicContact CG-CG1 4.46Å; L101-V215 HydrophobicContact CD1-CG2 4.2Å; L101-V215 HydrophobicContact CD2-CG2 4.19Å; Y176-V215 HydrophobicContact CE1-CG2 4.41Å; Y176-V215 HydrophobicContact CE2-CG2 4.03Å; Y176-V215 VanDerWaalsContact OH-CG2 3.3Å; Y176-V215 WeakPolarHBondContact OH-CG2 3.36Å; A211-V215 WeakPolarHBondContact O-CG2 3.39Å; A211-V215 PolarHBondContact O-N 3.41Å; L212-V215 PolarHBondContact O-N 2.88Å; V215-I222 HydrophobicContact CG2-CD1 4.4Å; V215-W224 HydrophobicContact CG1-CZ2 3.75Å; V215-W224 PolarHBondContact O-NE1 3.09Å; V215-W224 VanDerWaalsContact O-NE1 3.09Å; V215-V232 HydrophobicContact CG1-CG2 3.71Å
216A96.2Very high95.7Very high3 Ų325.3 Ų25.33%0.02515%0.146CC..Hα-helixtrans-77.4-40.4178.200000113.1L212 L213 Q214 S219 V294 L295 A298 I300L212-A216 PolarHBondContact O-N 3.03Å; L213-A216 PolarHBondContact O-N 2.94Å; Q214-A216 PolarHBondContact O-N 3.16Å; A216-S219 PolarHBondContact O-OG 3.44Å; A216-V294 HydrophobicContact CB-CG1 3.5Å; A216-L295 HydrophobicContact CB-CD2 4.23Å; A216-A298 HydrophobicContact CB-CB 4.24Å; A216-I300 HydrophobicContact CB-CD1 3.77Å
217R96.1Very high95.3Very high41 Ų4125.4 Ų25.416%0.15515%0.149CC..Hα-helixtrans-74.1-29.9-179.8-73-178.4172.2151.58.7114.2L213 Q214 S219 P256 T257 E290 V294L213-R217 WeakPolarHBondContact O-CB 3.5Å; L213-R217 WeakPolarHBondContact O-CG 3.5Å; L213-R217 PolarHBondContact O-N 2.83Å; Q214-R217 PolarHBondContact O-N 2.79Å; R217-S219 PolarHBondContact O-N 2.94Å; R217-P256 VanDerWaalsContact NH1-C 3.33Å; R217-P256 PolarHBondContact NH1-O 3.23Å; R217-T257 PolarHBondContact NE-O 2.8Å; R217-E290 IonicContact CZ-OE1 2.95Å; R217-E290 IonicContact NH1-OE1 3.55Å; R217-E290 PolarHBondContact NH1-OE1 3.46Å; R217-E290 IonicContact NH2-OE1 3.64Å; R217-E290 PolarHBondContact NH2-OE1 2.93Å; R217-V294 HydrophobicContact CG-CG1 3.93Å
218C97.3Very high95Very high4 Ų425.5 Ų25.53%0.02715%0.15CC..  trans-96.650.9-171-64.70000113.2Q214 E220 A221 I222 C259 L261Q214-C218 WeakPolarHBondContact O-CB 3.03Å; Q214-C218 PolarHBondContact O-N 2.03Å; Q214-C218 PolarHBondContact O-SG 2.82Å; Q214-C218 VanDerWaalsContact O-SG 3.33Å; C218-E220 VanDerWaalsContact C-N 3.27Å; C218-E220 PolarHBondContact O-N 2.84Å; C218-E220 VanDerWaalsContact O-N 3.14Å; C218-A221 HydrophobicContact CB-CB 4.25Å; C218-A221 PolarHBondContact O-N 3.06Å; C218-I222 HydrophobicContact CB-CG1 4.46Å; C218-I222 WeakPolarHBondContact O-CG1 3.26Å; C218-I222 PolarHBondContact O-N 3.12Å; C218-C259 VanDerWaalsContact CA-SG 3.53Å; C218-C259 HydrophobicContact CB-CB 3.95Å; C218-C259 WeakPolarHBondContact CB-SG 2.99Å; C218-C259 WeakPolarHBondContact SG-CA 3.44Å; C218-C259 WeakPolarHBondContact SG-CB 3.03Å; C218-C259 CovalentContact SG-SG 2.03Å; C218-C259 PolarHBondContact SG-SG 3.49Å; C218-L261 HydrophobicContact CB-CD1 3.64Å; C218-L261 HydrophobicContact CB-CG 4.19Å; C218-L261 WeakPolarHBondContact SG-CG 3.3Å
219S94.4Very high94.8Very high52 Ų5226.5 Ų26.536%0.36415%0.153SC..Hα-helixtrans-58.1-36.3-168-420000114.8A216 R217 G223 W224A216-S219 PolarHBondContact O-OG 3.44Å; R217-S219 PolarHBondContact O-N 2.94Å; S219-G223 PolarHBondContact O-N 2Å; S219-W224 PolarHBondContact O-N 3.36Å; S219-W224 VanDerWaalsContact O-N 3.11Å
220E94.8Very high94.7Very high191 Ų19127 Ų2789%0.89316%0.156SC*.Hα-helixtrans-68.2-43.6177.1-173.9179.8-179.400112.5C218 G223C218-E220 VanDerWaalsContact C-N 3.27Å; C218-E220 PolarHBondContact O-N 2.84Å; C218-E220 VanDerWaalsContact O-N 3.14Å; E220-G223 PolarHBondContact O-N 3.48Å
221A96.1Very high94.6Very high29 Ų2927 Ų2724%0.2416%0.156CC..Hα-helixtrans-70.1-39.2-179.600000112.3H178 S181 C218 G223 L261 L275H178-A221 PolarHBondContact NE2-O 2.92Å; S181-A221 PolarHBondContact OG-O 2.97Å; C218-A221 HydrophobicContact CB-CB 4.25Å; C218-A221 PolarHBondContact O-N 3.06Å; A221-G223 VanDerWaalsContact C-N 3.3Å; A221-L261 HydrophobicContact CB-CD1 4.12Å; A221-L275 HydrophobicContact CB-CD2 4.28Å
222I97.9Very high94.5Very high0 Ų027 Ų270%016%0.156CC..Hα-helixtrans-68.5-35.2174.3-55.7-48.9000110.7Y99 Y176 H178 S181 L182 V215 C218 W224 L261Y99-I222 HydrophobicContact CD2-CG2 3.6Å; Y99-I222 HydrophobicContact CE2-CD1 4.19Å; Y99-I222 HydrophobicContact CE2-CG2 3.83Å; Y99-I222 HydrophobicContact CG-CG2 4.16Å; Y176-I222 WeakPolarHBondContact OH-CD1 3.09Å; H178-I222 WeakPolarHBondContact ND1-CD1 3.42Å; S181-I222 WeakPolarHBondContact CA-O 3.41Å; L182-I222 HydrophobicContact CD1-CG2 3.95Å; L182-I222 HydrophobicContact CG-CG2 4.34Å; L182-I222 PolarHBondContact N-O 3.19Å; V215-I222 HydrophobicContact CG2-CD1 4.4Å; C218-I222 HydrophobicContact CB-CG1 4.46Å; C218-I222 WeakPolarHBondContact O-CG1 3.26Å; C218-I222 PolarHBondContact O-N 3.12Å; I222-W224 HydrophobicContact CG2-CD2 4.08Å; I222-W224 HydrophobicContact CG2-CG 4.42Å; I222-W224 HydrophobicContact CG2-CZ2 3.93Å; I222-L261 HydrophobicContact CD1-CD1 4.44Å
223G96.3Very high94.4Very high28 Ų2827 Ų2729%0.28916%0.156SC..THydrogen-bonded Turntrans88.133.1-179.900000113.4L182 S219 E220 A221 R225L182-G223 WeakPolarHBondContact CD1-O 3.4Å; S219-G223 PolarHBondContact O-N 2Å; E220-G223 PolarHBondContact O-N 3.48Å; A221-G223 VanDerWaalsContact C-N 3.3Å; G223-R225 PolarHBondContact O-N 3.34Å
224W96.1Very high94.4Very high25 Ų2527 Ų2710%0.09516%0.156CC..PPolyproline II helixtrans-59.9126.7179-66.9125.4000110.9D97 Y99 L182 V215 S219 I222 K230 V232 I300D97-W224 HydrophobicContact CB-CE3 3.58Å; D97-W224 HydrophobicContact CB-CZ3 3.5Å; D97-W224 VanDerWaalsContact CB-CZ3 3.5Å; Y99-W224 HydrophobicContact CG-CH2 4.49Å; L182-W224 HydrophobicContact CD1-CD2 3.78Å; L182-W224 HydrophobicContact CD1-CE3 3.33Å; L182-W224 HydrophobicContact CD1-CG 4.36Å; L182-W224 HydrophobicContact CD1-CZ3 3.76Å; V215-W224 HydrophobicContact CG1-CZ2 3.75Å; V215-W224 PolarHBondContact O-NE1 3.09Å; V215-W224 VanDerWaalsContact O-NE1 3.09Å; S219-W224 PolarHBondContact O-N 3.36Å; S219-W224 VanDerWaalsContact O-N 3.11Å; I222-W224 HydrophobicContact CG2-CD2 4.08Å; I222-W224 HydrophobicContact CG2-CG 4.42Å; I222-W224 HydrophobicContact CG2-CZ2 3.93Å; W224-K230 HydrophobicContact CB-CD 4.08Å; W224-K230 HydrophobicContact CD2-CB 4.25Å; W224-K230 HydrophobicContact CD2-CD 3.96Å; W224-K230 HydrophobicContact CD2-CG 4.05Å; W224-K230 HydrophobicContact CE3-CB 3.62Å; W224-K230 HydrophobicContact CE3-CD 3.97Å; W224-K230 HydrophobicContact CE3-CG 3.52Å; W224-K230 HydrophobicContact CG-CD 4.01Å; W224-K230 HydrophobicContact CH2-CB 4.09Å; W224-K230 HydrophobicContact CZ3-CB 3.54Å; W224-K230 HydrophobicContact CZ3-CG 3.98Å; W224-V232 HydrophobicContact CH2-CG2 4.04Å; W224-V232 HydrophobicContact CZ2-CG2 4.04Å; W224-I300 HydrophobicContact CZ2-CD1 3.93Å; W224-I300 HydrophobicContact CZ2-CG1 4.43Å
225R92.8Very high94.2Very high64 Ų6427.3 Ų27.324%0.24216%0.158CC..PPolyproline II helixtrans-76.9142.1174.6-67.1-176.5-68.7176.5-0.2110.6V96 D97 K132 G223 A228V96-R225 PolarHBondContact O-NH2 3.47Å; D97-R225 IonicContact OD1-CZ 3.92Å; D97-R225 IonicContact OD1-NE 2.74Å; D97-R225 PolarHBondContact OD1-NE 3.1Å; D97-R225 IonicContact OD1-NH2 3.81Å; D97-R225 PolarHBondContact OD1-NH2 2.89Å; D97-R225 WeakPolarHBondContact OD2-CB 3.33Å; D97-R225 PolarHBondContact OD2-N 2.84Å; D97-R225 IonicContact OD2-NE 2.61Å; K132-R225 PolarHBondContact O-NH1 3.1Å; K132-R225 PolarHBondContact O-NH2 3.1Å; G223-R225 PolarHBondContact O-N 3.34Å; R225-A228 HydrophobicContact CB-CB 3.81Å
226A86.6Confident93.9Very high81 Ų8127.4 Ų27.467%0.66916%0.159SC*.THydrogen-bonded Turntrans-69139.5165.500000109.7A228A226-A228 VanDerWaalsContact C-N 3.3Å; A226-A228 PolarHBondContact O-N 2.9Å
227G85.1Confident93.7Very high9 Ų929.8 Ų29.89%0.09317%0.171CC..THydrogen-bonded Turntrans6727.7-177.400000114.2Y94 E417Y94-G227 WeakPolarHBondContact OH-CA 3.36Å; Y94-G227 PolarHBondContact OH-O 3.33Å; Y94-G227 VanDerWaalsContact OH-O 3.1Å; G227-E417 PolarHBondContact N-OE2 2.68Å
228A89.8Confident93.5Very high4 Ų428 Ų283%0.03317%0.166CC..SBendtrans-115.8152.4171.800000111P95 R225 A226 K230P95-A228 HydrophobicContact CB-CB 3.93Å; P95-A228 WeakPolarHBondContact O-CA 3.22Å; R225-A228 HydrophobicContact CB-CB 3.81Å; A226-A228 VanDerWaalsContact C-N 3.3Å; A226-A228 PolarHBondContact O-N 2.9Å; A228-K230 PolarHBondContact O-N 2.05Å
229R91.1Very high93.4Very high20 Ų2028.3 Ų28.38%0.07517%0.169CC..EExtended strand (participates in β ladder)trans-80.8111.8172.1-179.6175-69-91.95.6107.9Y94 P95 V96 D97 I231Y94-R229 HydrophobicContact CD1-CB 3.9Å; Y94-R229 HydrophobicContact CE1-CB 4Å; Y94-R229 VanDerWaalsContact CE1-N 3.35Å; P95-R229 PolarHBondContact O-N 2.83Å; V96-R229 HydrophobicContact CG2-CB 4.43Å; D97-R229 PolarHBondContact N-O 2.87Å; R229-I231 HydrophobicContact CG-CD1 4.11Å; R229-I231 HydrophobicContact CG-CG1 4Å
230K95Very high93.5Very high15 Ų1527 Ų277%0.06516%0.157CC..EExtended strand (participates in β ladder)trans-90.5116.5-176-54.1172.5-164.6162.80109.1W224 A228 A298 I300 S301 E417W224-K230 HydrophobicContact CB-CD 4.08Å; W224-K230 HydrophobicContact CD2-CB 4.25Å; W224-K230 HydrophobicContact CD2-CD 3.96Å; W224-K230 HydrophobicContact CD2-CG 4.05Å; W224-K230 HydrophobicContact CE3-CB 3.62Å; W224-K230 HydrophobicContact CE3-CD 3.97Å; W224-K230 HydrophobicContact CE3-CG 3.52Å; W224-K230 HydrophobicContact CG-CD 4.01Å; W224-K230 HydrophobicContact CH2-CB 4.09Å; W224-K230 HydrophobicContact CZ3-CB 3.54Å; W224-K230 HydrophobicContact CZ3-CG 3.98Å; A228-K230 PolarHBondContact O-N 2.05Å; K230-A298 WeakPolarHBondContact CD-O 3.04Å; K230-A298 PolarHBondContact NZ-O 3.34Å; K230-I300 HydrophobicContact CB-CB 4.48Å; K230-I300 HydrophobicContact CB-CG1 3.86Å; K230-I300 HydrophobicContact CD-CG1 4.06Å; K230-S301 PolarHBondContact O-N 3.44Å; K230-E417 VanDerWaalsContact CE-OE1 3.23Å; K230-E417 WeakPolarHBondContact CE-OE1 3.41Å; K230-E417 IonicContact NZ-OE1 3.69Å; K230-E417 PolarHBondContact NZ-OE1 3.44Å
231I94.9Very high93.6Very high0 Ų018.2 Ų18.20%012%0.116CC..EExtended strand (participates in β ladder)trans-124.8125.5-178.9-56.7-179.7000108.5V96 D97 L98 Y99 R229 S301 I303 Y344V96-I231 HydrophobicContact CG1-CD1 4.18Å; D97-I231 PolarHBondContact O-N 3.44Å; L98-I231 WeakPolarHBondContact CA-O 3.15Å; L98-I231 HydrophobicContact CD1-CB 4.03Å; L98-I231 HydrophobicContact CD1-CG2 3.85Å; Y99-I231 PolarHBondContact N-O 3.05Å; R229-I231 HydrophobicContact CG-CD1 4.11Å; R229-I231 HydrophobicContact CG-CG1 4Å; I231-S301 CarbonylContact C-O 3.59Å; I231-S301 WeakPolarHBondContact CA-O 3.45Å; I231-I303 HydrophobicContact CG2-CD1 3.74Å; I231-I303 HydrophobicContact CG2-CG1 4.02Å; I231-Y344 HydrophobicContact CD1-CD2 3.49Å; I231-Y344 VanDerWaalsContact CD1-CD2 3.49Å; I231-Y344 HydrophobicContact CD1-CE2 3.66Å
232V96.5Very high93.4Very high0 Ų020 Ų200%012%0.121CC..EExtended strand (participates in β ladder)trans-98.3119.1167.8178.20000108.3Y99 L101 L212 V215 W224 F234 I300 S301 V302 I303Y99-V232 CarbonylContact O-C 3.54Å; Y99-V232 VanDerWaalsContact O-CA 3.32Å; Y99-V232 WeakPolarHBondContact O-CA 3.27Å; L101-V232 HydrophobicContact CB-CG1 3.66Å; L101-V232 HydrophobicContact CD2-CG1 4.12Å; L212-V232 HydrophobicContact CD1-CB 4.2Å; L212-V232 HydrophobicContact CD1-CG1 3.93Å; L212-V232 HydrophobicContact CD1-CG2 4.22Å; V215-V232 HydrophobicContact CG1-CG2 3.71Å; W224-V232 HydrophobicContact CH2-CG2 4.04Å; W224-V232 HydrophobicContact CZ2-CG2 4.04Å; V232-F234 PolarHBondContact O-N 2.88Å; V232-I300 HydrophobicContact CB-CG2 4.36Å; V232-I300 HydrophobicContact CG2-CG2 3.59Å; V232-S301 PolarHBondContact N-O 3.31Å; V232-V302 HydrophobicContact CB-CG2 4.5Å; V232-V302 WeakPolarHBondContact O-CA 3.43Å; V232-I303 PolarHBondContact O-N 2.84Å
233L95.2Very high93.3Very high1 Ų122.4 Ų22.41%0.00514%0.141CC..EExtended strand (participates in β ladder)trans-88.9101.7167.3-175.466.3000107.8L98 Y99 F100 L101 I303 A305 I336 L339 L340L98-L233 HydrophobicContact CD1-CB 4.18Å; Y99-L233 PolarHBondContact O-N 3.25Å; F100-L233 HydrophobicContact CD1-CD2 3.72Å; F100-L233 HydrophobicContact CE1-CD2 3.28Å; F100-L233 HydrophobicContact CZ-CD2 3.73Å; L101-L233 PolarHBondContact N-O 3.09Å; L233-I303 HydrophobicContact CD1-CB 3.82Å; L233-I303 HydrophobicContact CD1-CG2 3.64Å; L233-A305 HydrophobicContact CD1-CB 4.22Å; L233-I336 HydrophobicContact CD2-CD1 3.91Å; L233-I336 HydrophobicContact CD2-CG1 4.19Å; L233-L339 HydrophobicContact CD1-CD2 4.29Å; L233-L340 HydrophobicContact CD1-CD1 4.28Å; L233-L340 HydrophobicContact CD2-CD1 4.42Å
234F95.4Very high93.3Very high1 Ų122.9 Ų22.90%0.00415%0.146CC..EExtended strand (participates in β ladder)trans-88.7116179.3-175.1-76.3000109.1L101 F140 M209 V232 V302 I303 F304 A305 Y314L101-F234 HydrophobicContact CD2-CD2 3.97Å; L101-F234 HydrophobicContact CD2-CE2 4.36Å; L101-F234 HydrophobicContact CG-CD2 4.39Å; L101-F234 CarbonylContact O-C 3.55Å; L101-F234 WeakPolarHBondContact O-CA 3.43Å; F140-F234 HydrophobicContact CE1-CD2 4.21Å; F140-F234 HydrophobicContact CE1-CE1 4.46Å; F140-F234 AromaticContact CE1-CE2 3.74Å; F140-F234 HydrophobicContact CE1-CE2 3.74Å; F140-F234 AromaticContact CE1-CZ 3.89Å; F140-F234 HydrophobicContact CE1-CZ 3.89Å; F140-F234 HydrophobicContact CE2-CE2 4.39Å; F140-F234 AromaticContact CE2-CZ 3.91Å; F140-F234 HydrophobicContact CE2-CZ 3.91Å; F140-F234 HydrophobicContact CZ-CD1 4.5Å; F140-F234 HydrophobicContact CZ-CD2 4.38Å; F140-F234 AromaticContact CZ-CE1 3.77Å; F140-F234 HydrophobicContact CZ-CE1 3.77Å; F140-F234 AromaticContact CZ-CE2 3.62Å; F140-F234 HydrophobicContact CZ-CE2 3.62Å; F140-F234 AromaticContact CZ-CZ 3.26Å; F140-F234 HydrophobicContact CZ-CZ 3.26Å; M209-F234 HydrophobicContact CE-CE2 3.98Å; M209-F234 HydrophobicContact CE-CZ 4.07Å; V232-F234 PolarHBondContact O-N 2.88Å; F234-V302 HydrophobicContact CB-CG1 4.01Å; F234-I303 PolarHBondContact N-O 3.49Å; F234-F304 HydrophobicContact CB-CD1 3.74Å; F234-F304 HydrophobicContact CB-CE1 4.05Å; F234-F304 AromaticContact CD1-CD1 3.55Å; F234-F304 HydrophobicContact CD1-CD1 3.55Å; F234-F304 HydrophobicContact CD1-CE1 4Å; F234-F304 HydrophobicContact CD2-CD1 4.49Å; F234-F304 HydrophobicContact CD2-CE1 4.2Å; F234-F304 HydrophobicContact CE1-CD1 4.27Å; F234-F304 AromaticContact CG-CD1 3.67Å; F234-F304 HydrophobicContact CG-CD1 3.67Å; F234-F304 AromaticContact CG-CE1 3.82Å; F234-F304 HydrophobicContact CG-CE1 3.82Å; F234-F304 CarbonylContact O-C 3.49Å; F234-F304 WeakPolarHBondContact O-CA 3.47Å; F234-A305 PolarHBondContact O-N 3.2Å; F234-Y314 HydrophobicContact CD1-CE1 4.35Å; F234-Y314 AromaticContact CE1-CE1 3.91Å; F234-Y314 HydrophobicContact CE1-CE1 3.91Å
235A92.9Very high93.3Very high6 Ų624.7 Ų24.75%0.0516%0.158CC..EExtended strand (participates in β ladder)trans-118.7125-179.400000111.3L101 T102 D103 A305L101-A235 PolarHBondContact O-N 2.7Å; T102-A235 HydrophobicContact CG2-CB 4.26Å; D103-A235 VanDerWaalsContact CB-O 3.32Å; D103-A235 WeakPolarHBondContact CB-O 3.37Å; D103-A235 PolarHBondContact N-O 3.25Å; A235-A305 WeakPolarHBondContact CA-O 3.05Å; A235-A305 HydrophobicContact CB-CB 4.43Å
236S92.5Very high93.4Very high1 Ų121.7 Ų21.71%0.00715%0.146CC..EExtended strand (participates in β ladder)trans-160.9144.9177.2-179.80000111.7D103 G238 A305 V306D103-S236 PolarHBondContact OD2-OG 3.16Å; S236-G238 PolarHBondContact OG-N 2.88Å; S236-G238 PolarHBondContact OG-O 3.5Å; S236-A305 PolarHBondContact N-O 3.03Å; S236-V306 VanDerWaalsContact O-CA 3.31Å; S236-V306 WeakPolarHBondContact O-CA 3.33Å
237D90.8Very high93.9Very high54 Ų5426.9 Ų26.929%0.28915%0.148SC..SBendtrans-92.5-3.8168.868.4-24.1000112.7T107 M108 D307 L310T107-D237 WeakPolarHBondContact CB-OD2 3.34Å; T107-D237 PolarHBondContact OG1-OD1 3.4Å; T107-D237 PolarHBondContact OG1-OD2 3.08Å; M108-D237 WeakPolarHBondContact CG-OD1 3.47Å; M108-D237 HydrophobicContact SD-CB 3.75Å; D237-D307 HydrophobicContact CB-CB 4.45Å; D237-L310 WeakPolarHBondContact O-CD1 3.49Å
238G91.9Very high94.3Very high4 Ų432.4 Ų32.44%0.04118%0.175CC..SBendtrans-106.7162.3-176.900000114.9S236 L310 Y314S236-G238 PolarHBondContact OG-N 2.88Å; S236-G238 PolarHBondContact OG-O 3.5Å; G238-L310 WeakPolarHBondContact O-CD1 3.39Å; G238-Y314 PolarHBondContact O-OH 3.22Å
239G95Very high94.5Very high10 Ų1033.3 Ų33.310%0.10318%0.182CC..EExtended strand (participates in β ladder)trans-69.3-175.1170.300000111.4E206E206-G239 PolarHBondContact N-O 3.37Å
240F96.2Very high94.7Very high23 Ų2335 Ų3510%0.10121%0.205CC..EExtended strand (participates in β ladder)trans-128.5148.1174.356.7-90.8000110.7E206 M209 L242 L313 Y314 L317E206-F240 WeakPolarHBondContact O-CA 3.42Å; M209-F240 HydrophobicContact CE-CB 4.35Å; M209-F240 HydrophobicContact CE-CG 4.37Å; M209-F240 HydrophobicContact CG-CB 4.1Å; M209-F240 HydrophobicContact CG-CD2 3.95Å; M209-F240 HydrophobicContact CG-CG 4.2Å; F240-L242 HydrophobicContact CD2-CD2 3.99Å; F240-L242 HydrophobicContact CD2-CG 4.03Å; F240-L242 HydrophobicContact CE2-CD1 4.12Å; F240-L242 HydrophobicContact CE2-CD2 3.65Å; F240-L242 HydrophobicContact CE2-CG 3.77Å; F240-L313 HydrophobicContact CD1-CD2 4.5Å; F240-L313 HydrophobicContact CE1-CD1 4.46Å; F240-L313 HydrophobicContact CE1-CD2 4.02Å; F240-L313 HydrophobicContact CE1-CG 3.9Å; F240-L313 HydrophobicContact CZ-CD1 4.39Å; F240-L313 HydrophobicContact CZ-CG 4.32Å; F240-Y314 HydrophobicContact CD1-CD1 4.36Å; F240-Y314 AromaticContact CD1-CE1 3.73Å; F240-Y314 HydrophobicContact CD1-CE1 3.73Å; F240-Y314 HydrophobicContact CD1-CE2 4.22Å; F240-Y314 AromaticContact CD1-CZ 3.67Å; F240-Y314 HydrophobicContact CE1-CD1 4.28Å; F240-Y314 HydrophobicContact CE1-CE1 4.12Å; F240-L317 HydrophobicContact CD1-CD2 4.23Å; F240-L317 HydrophobicContact CE1-CB 4.32Å; F240-L317 HydrophobicContact CE1-CD2 3.71Å; F240-L317 HydrophobicContact CE2-CD1 4.42Å; F240-L317 HydrophobicContact CE2-CD2 4.29Å; F240-L317 HydrophobicContact CZ-CB 4.09Å; F240-L317 HydrophobicContact CZ-CD1 4.18Å; F240-L317 HydrophobicContact CZ-CD2 3.75Å; F240-L317 HydrophobicContact CZ-CG 4.22Å
241H96.7Very high94.8Very high8 Ų834.8 Ų34.84%0.03721%0.205CC..  trans-75.3151.3169.1-79.1-59.3000112.7D142 F148 D203 P205 E206 D245 Y285D142-H241 IonicContact OD1-CD2 2.76Å; D142-H241 IonicContact OD2-CD2 2.74Å; D142-H241 IonicContact OD2-NE2 2.83Å; D142-H241 PolarHBondContact OD2-NE2 3Å; F148-H241 AromaticContact CD1-NE2 3.72Å; F148-H241 AromaticContact CE1-CE1 3.75Å; F148-H241 AromaticContact CE1-NE2 3.76Å; D203-H241 IonicContact OD2-CE1 3.38Å; D203-H241 PolarHBondContact OD2-CE1 3.44Å; D203-H241 IonicContact OD2-NE2 2.78Å; D203-H241 PolarHBondContact OD2-NE2 2.97Å; P205-H241 PolarHBondContact O-NE2 2.72Å; E206-H241 PolarHBondContact O-N 3.01Å; H241-D245 VanDerWaalsContact CA-OD2 3.3Å; H241-D245 WeakPolarHBondContact CA-OD2 3.44Å; H241-D245 HydrophobicContact CB-CB 4.23Å; H241-D245 IonicContact CG-OD2 2.73Å; H241-D245 WeakPolarHBondContact ND1-CB 3.3Å; H241-D245 IonicContact ND1-OD2 2.66Å; H241-D245 PolarHBondContact ND1-OD2 3.45Å; H241-Y285 HydrophobicContact CB-CD1 3.29Å; H241-Y285 HydrophobicContact CB-CD2 3.76Å; H241-Y285 HydrophobicContact CB-CE1 3.4Å; H241-Y285 VanDerWaalsContact CB-CE1 3.4Å; H241-Y285 HydrophobicContact CB-CE2 3.84Å; H241-Y285 HydrophobicContact CB-CG 3.5Å; H241-Y285 AromaticContact CD2-CE1 3.64Å; H241-Y285 AromaticContact CD2-CZ 3.39Å; H241-Y285 PolarHBondContact CD2-OH 3.28Å; H241-Y285 AromaticContact CG-CE1 3.76Å; H241-Y285 AromaticContact CG-CE2 3.84Å; H241-Y285 AromaticContact CG-CZ 3.59Å
242L94Very high94.7Very high66 Ų6641 Ų4135%0.34624%0.237SC..  trans-122.5160.2176.6-75.6175.3000111.4F240 G244 D245 V288F240-L242 HydrophobicContact CD2-CD2 3.99Å; F240-L242 HydrophobicContact CD2-CG 4.03Å; F240-L242 HydrophobicContact CE2-CD1 4.12Å; F240-L242 HydrophobicContact CE2-CD2 3.65Å; F240-L242 HydrophobicContact CE2-CG 3.77Å; L242-G244 PolarHBondContact O-N 2.04Å; L242-D245 PolarHBondContact N-OD2 2.93Å; L242-D245 VanDerWaalsContact O-CB 3.24Å; L242-D245 WeakPolarHBondContact O-CB 3.5Å; L242-D245 VanDerWaalsContact O-CG 3.29Å; L242-D245 PolarHBondContact O-N 2.81Å; L242-V288 HydrophobicContact CD2-CG2 3.55Å
243A95.5Very high94.7Very high51 Ų5145.9 Ų45.942%0.42126%0.263SS..THydrogen-bonded Turntrans-46.6127.6171.300000112.1Y285 P286A243-Y285 VanDerWaalsContact CA-O 3.27Å; A243-Y285 WeakPolarHBondContact CA-O 3.44Å; A243-Y285 WeakPolarHBondContact CB-O 3.02Å; A243-P286 PolarHBondContact N-O 3.46Å; A243-P286 VanDerWaalsContact N-O 3.15Å
244G95.5Very high94.6Very high38 Ų3850.5 Ų50.539%0.39229%0.292SS..THydrogen-bonded Turntrans104-24.6-173.200000113.8L242 G246 R247 D284L242-G244 PolarHBondContact O-N 2.04Å; G244-G246 VanDerWaalsContact C-N 3.34Å; G244-G246 PolarHBondContact O-N 2.95Å; G244-R247 WeakPolarHBondContact O-CB 3.19Å; G244-R247 PolarHBondContact O-N 3.27Å; G244-D284 WeakPolarHBondContact CA-OD2 3.37Å; G244-D284 PolarHBondContact N-OD1 3.25Å; G244-D284 PolarHBondContact N-OD2 3.21Å
245D95.7Very high94.6Very high63 Ų6350.9 Ų50.934%0.33730%0.295SS..G310 helixtrans-66.8-36-179.4-71.9-10.3000111.6H241 L242 R247 I248 Y285H241-D245 VanDerWaalsContact CA-OD2 3.3Å; H241-D245 WeakPolarHBondContact CA-OD2 3.44Å; H241-D245 HydrophobicContact CB-CB 4.23Å; H241-D245 IonicContact CG-OD2 2.73Å; H241-D245 WeakPolarHBondContact ND1-CB 3.3Å; H241-D245 IonicContact ND1-OD2 2.66Å; H241-D245 PolarHBondContact ND1-OD2 3.45Å; L242-D245 PolarHBondContact N-OD2 2.93Å; L242-D245 VanDerWaalsContact O-CB 3.24Å; L242-D245 WeakPolarHBondContact O-CB 3.5Å; L242-D245 VanDerWaalsContact O-CG 3.29Å; L242-D245 PolarHBondContact O-N 2.81Å; D245-R247 PolarHBondContact O-N 2.98Å; D245-R247 VanDerWaalsContact O-N 3.1Å; D245-I248 WeakPolarHBondContact O-CG1 3.45Å; D245-I248 PolarHBondContact O-N 3.27Å; D245-Y285 HydrophobicContact CB-CD2 4.01Å; D245-Y285 HydrophobicContact CB-CE2 4.27Å
246G95.8Very high94.6Very high0 Ų052.1 Ų52.10%030%0.303CS..G310 helixtrans-64.8-15.7177.900000113.7G244 I248 A249 G250 L251 D284G244-G246 VanDerWaalsContact C-N 3.34Å; G244-G246 PolarHBondContact O-N 2.95Å; G246-I248 PolarHBondContact O-N 3.16Å; G246-A249 WeakPolarHBondContact O-CB 3.01Å; G246-A249 PolarHBondContact O-N 3.31Å; G246-G250 PolarHBondContact O-N 2.01Å; G246-L251 CarbonylContact C-O 3.51Å; G246-L251 WeakPolarHBondContact O-CB 3.49Å; G246-L251 PolarHBondContact O-N 2.81Å; G246-D284 WeakPolarHBondContact CA-OD1 3.49Å; G246-D284 PolarHBondContact N-OD1 2.97Å
247R95.6Very high94.7Very high190 Ų19057.7 Ų57.772%0.71734%0.337SS*.G310 helixtrans-60.2-31.8-179.8-173.6177.7170-170.2-2.7112.8G244 D245 A249 G250 L251G244-R247 WeakPolarHBondContact O-CB 3.19Å; G244-R247 PolarHBondContact O-N 3.27Å; D245-R247 PolarHBondContact O-N 2.98Å; D245-R247 VanDerWaalsContact O-N 3.1Å; R247-A249 PolarHBondContact O-N 3.28Å; R247-G250 PolarHBondContact O-N 2.99Å; R247-L251 PolarHBondContact N-O 2.78Å
248I94Very high94.9Very high125 Ų12559.2 Ų59.264%0.64135%0.348SS*.G310 helixtrans-67.6-25178.170.7-174.9000112.3P147 F148 D245 G246P147-I248 HydrophobicContact CG-CD1 3.62Å; P147-I248 HydrophobicContact CG-CG1 3.68Å; F148-I248 HydrophobicContact CE1-CD1 3.91Å; F148-I248 HydrophobicContact CE1-CG1 4.25Å; F148-I248 HydrophobicContact CZ-CD1 4.15Å; F148-I248 HydrophobicContact CZ-CG1 3.97Å; D245-I248 WeakPolarHBondContact O-CG1 3.45Å; D245-I248 PolarHBondContact O-N 3.27Å; G246-I248 PolarHBondContact O-N 3.16Å
249A94.8Very high95.1Very high24 Ų2461.6 Ų61.620%0.19836%0.364CS..G310 helixtrans-90.11.3171.900000113V145 F146 F148 G246 R247 L251V145-A249 HydrophobicContact CG1-CB 3.89Å; V145-A249 HydrophobicContact CG2-CB 4.45Å; F146-A249 VanDerWaalsContact O-CB 3.26Å; F146-A249 WeakPolarHBondContact O-CB 3.44Å; F148-A249 HydrophobicContact CD2-CB 4.23Å; F148-A249 HydrophobicContact CE2-CB 3.53Å; F148-A249 HydrophobicContact CZ-CB 4.21Å; G246-A249 WeakPolarHBondContact O-CB 3.01Å; G246-A249 PolarHBondContact O-N 3.31Å; R247-A249 PolarHBondContact O-N 3.28Å; A249-L251 HydrophobicContact CB-CD1 4.39Å; A249-L251 HydrophobicContact CB-CG 4.02Å
250G95.7Very high95.2Very high54 Ų5462.8 Ų62.856%0.55737%0.366SS*.THydrogen-bonded Turntrans81.312.2-174.900000114.5G246 R247 I252G246-G250 PolarHBondContact O-N 2.01Å; R247-G250 PolarHBondContact O-N 2.99Å; G250-I252 PolarHBondContact O-N 3.25Å
251L96.1Very high95.3Very high12 Ų1262.6 Ų62.66%0.06337%0.366CS..  trans-85.9108.1177.7-46.1-177.1000109.4K143 V145 G246 R247 A249 D281 T283K143-L251 HydrophobicContact CD-CD1 3.48Å; K143-L251 VanDerWaalsContact CD-CD1 3.48Å; V145-L251 HydrophobicContact CG1-CD1 4.11Å; G246-L251 CarbonylContact C-O 3.51Å; G246-L251 WeakPolarHBondContact O-CB 3.49Å; G246-L251 PolarHBondContact O-N 2.81Å; R247-L251 PolarHBondContact N-O 2.78Å; A249-L251 HydrophobicContact CB-CD1 4.39Å; A249-L251 HydrophobicContact CB-CG 4.02Å; L251-D281 WeakPolarHBondContact CD2-O 3.31Å; L251-T283 WeakPolarHBondContact CD1-O 3.04Å
252I93Very high95.3Very high131 Ų13165.1 Ų65.167%0.67238%0.383SS*.  trans-122.3-4.7-175.661.1168.2000113.2G250G250-I252 PolarHBondContact O-N 3.25Å
253L95.9Very high95.4Very high102 Ų10269.7 Ų69.753%0.53440%0.396SS..SBendtrans-85.2136.5178.7-61.8179.1000109.2T283 D284L253-T283 HydrophobicContact CB-CG2 4.2Å; L253-T283 CarbonylContact O-C 3.49Å; L253-T283 VanDerWaalsContact O-CA 3.26Å; L253-T283 WeakPolarHBondContact O-CA 3.38Å; L253-T283 WeakPolarHBondContact O-CB 3.35Å; L253-D284 PolarHBondContact O-N 3.4Å
254P94.5Very high95.5Very high97 Ų9771.7 Ų71.763%0.6340%0.397SS*.PPolyproline II helixtrans-65.2155.2174.328.8-34.8000110.9T283P254-T283 WeakPolarHBondContact O-CG2 3.04Å
255P94.9Very high95.5Very high9 Ų971.6 Ų71.66%0.05839%0.393CS..PPolyproline II helixtrans-53.3142.5171.1-25.733.6000112.5L213 W277 D284 P286L213-P255 HydrophobicContact CD2-CB 3.54Å; L213-P255 HydrophobicContact CD2-CG 4.12Å; P255-W277 HydrophobicContact CB-CH2 4.3Å; P255-D284 WeakPolarHBondContact CG-O 3.11Å; P255-P286 HydrophobicContact CG-CB 4.03Å
256P93.6Very high95.4Very high33 Ų3369.1 Ų69.121%0.21438%0.379CS..PPolyproline II helixtrans-74.5134.9-177.930.1-33.1000111.3R217 T258 Q260 W277R217-P256 VanDerWaalsContact NH1-C 3.33Å; R217-P256 PolarHBondContact NH1-O 3.23Å; P256-T258 PolarHBondContact O-N 2.92Å; P256-Q260 HydrophobicContact CB-CG 4.25Å; P256-Q260 HydrophobicContact CG-CG 3.26Å; P256-W277 HydrophobicContact CG-CZ2 4.03Å
257T93.4Very high95.2Very high117 Ų11775.3 Ų75.372%0.71840%0.403SS*.SBendtrans-68.4-5.2-174.556.20000115.5R217R217-T257 PolarHBondContact NE-O 2.8Å
258T95.2Very high95Very high87 Ų8768.7 Ų68.753%0.53438%0.379SS..SBendtrans-113158.7-179.957.50000111.5P256 Q260P256-T258 PolarHBondContact O-N 2.92Å; T258-Q260 PolarHBondContact O-N 3.19Å; T258-Q260 PolarHBondContact O-NE2 2.7Å; T258-Q260 PolarHBondContact OG1-NE2 3.04Å; T258-Q260 VanDerWaalsContact OG1-NE2 3.13Å
259C96.9Very high94.9Very high54 Ų5464.5 Ų64.537%0.36536%0.358SS..  trans-55.4132.3173.7179.10000112.1C218C218-C259 VanDerWaalsContact CA-SG 3.53Å; C218-C259 HydrophobicContact CB-CB 3.95Å; C218-C259 WeakPolarHBondContact CB-SG 2.99Å; C218-C259 WeakPolarHBondContact SG-CA 3.44Å; C218-C259 WeakPolarHBondContact SG-CB 3.03Å; C218-C259 CovalentContact SG-SG 2.03Å; C218-C259 PolarHBondContact SG-SG 3.49Å
260Q96.8Very high94.7Very high34 Ų3467.8 Ų67.816%0.15938%0.379CS..  trans-112.24.7-178.4-59.6-59.4-58.400114.1P256 T258 T262 W277 N279P256-Q260 HydrophobicContact CB-CG 4.25Å; P256-Q260 HydrophobicContact CG-CG 3.26Å; T258-Q260 PolarHBondContact O-N 3.19Å; T258-Q260 PolarHBondContact O-NE2 2.7Å; T258-Q260 PolarHBondContact OG1-NE2 3.04Å; T258-Q260 VanDerWaalsContact OG1-NE2 3.13Å; Q260-T262 PolarHBondContact O-N 2.61Å; Q260-W277 VanDerWaalsContact CB-CD1 3.44Å; Q260-W277 HydrophobicContact CB-CD2 4.35Å; Q260-W277 HydrophobicContact CB-CG 4.02Å; Q260-W277 HydrophobicContact CG-CZ2 4.4Å; Q260-N279 PolarHBondContact OE1-ND2 2.92Å
261L97.4Very high94.5Very high19 Ų1970.4 Ų70.410%0.09939%0.389CS..  trans-68.8122.8-177.6-59.1-179.8000111Y176 H178 Q214 C218 A221 I222 L275 G276 W277Y176-L261 HydrophobicContact CD1-CD2 3.54Å; Y176-L261 HydrophobicContact CE1-CD1 3.97Å; Y176-L261 HydrophobicContact CE1-CD2 3.51Å; Y176-L261 HydrophobicContact CE1-CG 4.33Å; H178-L261 HydrophobicContact CB-CD1 4.22Å; Q214-L261 HydrophobicContact CB-CD2 4.35Å; C218-L261 HydrophobicContact CB-CD1 3.64Å; C218-L261 HydrophobicContact CB-CG 4.19Å; C218-L261 WeakPolarHBondContact SG-CG 3.3Å; A221-L261 HydrophobicContact CB-CD1 4.12Å; I222-L261 HydrophobicContact CD1-CD1 4.44Å; L261-L275 HydrophobicContact CB-CD1 3.84Å; L261-L275 HydrophobicContact CB-CG 4.1Å; L261-G276 WeakPolarHBondContact CA-O 3.41Å; L261-W277 HydrophobicContact CD2-CB 4.39Å
262T97.2Very high94.4Very high62 Ų6271 Ų7138%0.3839%0.392SS..EExtended strand (participates in β ladder)trans-132.2140.7177.749.90000110.3Q260 Q264 L275 G276 H278Q260-T262 PolarHBondContact O-N 2.61Å; T262-Q264 PolarHBondContact O-N 3.49Å; T262-L275 VanDerWaalsContact C-CD1 3.45Å; T262-L275 WeakPolarHBondContact O-CA 3.34Å; T262-G276 PolarHBondContact N-O 3.25Å; T262-G276 VanDerWaalsContact N-O 3.08Å; T262-G276 PolarHBondContact O-N 2.94Å; T262-H278 PolarHBondContact O-CD2 3.48Å; T262-H278 VanDerWaalsContact O-CD2 3.25Å; T262-H278 PolarHBondContact O-NE2 3.11Å
263Y96.9Very high94.5Very high162 Ų16270.8 Ų70.864%0.63539%0.387SS*.EExtended strand (participates in β ladder)trans-87.799.3175.3-170.1-96.3000109.4K273 L275Y263-K273 HydrophobicContact CE1-CB 4.19Å; Y263-L275 HydrophobicContact CD2-CB 4.15Å
264Q96.3Very high94.4Very high92 Ų9266.7 Ų66.743%0.4336%0.364SS..EExtended strand (participates in β ladder)trans-147.7173.2-179.761.8178.422.300112.1T262 K273 Y274 H278T262-Q264 PolarHBondContact O-N 3.49Å; Q264-K273 WeakPolarHBondContact O-CA 3.42Å; Q264-Y274 PolarHBondContact N-O 3.16Å; Q264-Y274 PolarHBondContact O-N 3.25Å; Q264-Y274 VanDerWaalsContact O-N 3.12Å; Q264-H278 HydrophobicContact CG-CB 4.23Å; Q264-H278 WeakPolarHBondContact CG-CD2 3.24Å; Q264-H278 WeakPolarHBondContact CG-NE2 3.44Å
265A95.3Very high94.5Very high37 Ų3764 Ų6431%0.30634%0.344SS..EExtended strand (participates in β ladder)trans-73.5144.4177.800000111L272 K273A265-L272 CarbonylContact C-O 3.48Å; A265-L272 WeakPolarHBondContact CA-O 3.47Å; A265-K273 HydrophobicContact CB-CG 3.99Å
266D94Very high94.6Very high10 Ų1063.6 Ų63.65%0.05334%0.342CS..  trans-61.6145.1174.4-172.2-96.5000111.1P172 F268 N269 L272 Y274P172-D266 WeakPolarHBondContact CB-OD1 3.4Å; D266-F268 VanDerWaalsContact C-N 3.3Å; D266-F268 PolarHBondContact O-N 2.86Å; D266-F268 PolarHBondContact OD1-N 2.92Å; D266-N269 HydrophobicContact CB-CB 4.49Å; D266-N269 WeakPolarHBondContact CB-O 3.42Å; D266-N269 CarbonylContact O-C 3.56Å; D266-N269 PolarHBondContact OD1-N 2.86Å; D266-N269 VanDerWaalsContact OD1-N 3.08Å; D266-L272 HydrophobicContact CB-CB 4.1Å; D266-L272 HydrophobicContact CB-CD2 4.2Å; D266-L272 HydrophobicContact CB-CG 4.33Å; D266-L272 PolarHBondContact N-O 2.87Å; D266-Y274 HydrophobicContact CB-CE1 3.88Å; D266-Y274 WeakPolarHBondContact OD2-CE1 3.44Å; D266-Y274 PolarHBondContact OD2-OH 3.13Å; D266-Y274 VanDerWaalsContact OD2-OH 3.13Å
267R90.9Very high94.8Very high131 Ų13162.2 Ų62.249%0.49433%0.332SS..SBendtrans-63.3-34.8-177.9-174.7-176.7-62.6-170.33113H278 D281R267-H278 PolarHBondContact NH2-O 2.91Å; R267-D281 IonicContact CZ-OD1 3.97Å; R267-D281 IonicContact CZ-OD2 3.83Å; R267-D281 IonicContact NH1-OD1 3.07Å; R267-D281 IonicContact NH1-OD2 3.16Å; R267-D281 PolarHBondContact NH1-OD2 3.36Å; R267-D281 IonicContact NH2-OD1 3.05Å; R267-D281 PolarHBondContact NH2-OD1 3.44Å; R267-D281 IonicContact NH2-OD2 3.15Å; R267-D281 PolarHBondContact NH2-OD2 2.96Å
268F92.9Very high94.9Very high50 Ų5057.5 Ų57.522%0.21930%0.302CS..SBendtrans-104.9-14.2-175.2-47.3-64.9000112.4P144 L156 R157 P172 D266P144-F268 HydrophobicContact CB-CE2 3.97Å; L156-F268 HydrophobicContact CB-CB 4.26Å; L156-F268 HydrophobicContact CB-CD1 3.83Å; L156-F268 HydrophobicContact CB-CD2 4.37Å; L156-F268 HydrophobicContact CB-CE1 4.24Å; L156-F268 HydrophobicContact CB-CG 3.89Å; L156-F268 HydrophobicContact CD1-CD1 4Å; L156-F268 HydrophobicContact CD1-CE1 3.73Å; L156-F268 HydrophobicContact CD1-CZ 4.34Å; L156-F268 HydrophobicContact CD2-CD1 4.46Å; L156-F268 HydrophobicContact CD2-CE1 4.06Å; L156-F268 HydrophobicContact CD2-CE2 4.09Å; L156-F268 HydrophobicContact CD2-CZ 3.84Å; L156-F268 HydrophobicContact CG-CD1 4.32Å; L156-F268 HydrophobicContact CG-CE1 4.23Å; L156-F268 VanDerWaalsContact O-CB 3.24Å; L156-F268 WeakPolarHBondContact O-CB 3.45Å; R157-F268 WeakPolarHBondContact CG-O 3.48Å; P172-F268 HydrophobicContact CB-CB 4.13Å; P172-F268 HydrophobicContact CB-CD2 4.18Å; P172-F268 HydrophobicContact CG-CB 4.45Å; D266-F268 VanDerWaalsContact C-N 3.3Å; D266-F268 PolarHBondContact O-N 2.86Å; D266-F268 PolarHBondContact OD1-N 2.92Å
269N92.1Very high94.9Very high38 Ų3855.6 Ų55.620%0.20329%0.288CS..  trans-138.194.9173.7-172.3-11.9000112.3P172 D266 S271 L272P172-N269 HydrophobicContact CG-CB 3.56Å; D266-N269 HydrophobicContact CB-CB 4.49Å; D266-N269 WeakPolarHBondContact CB-O 3.42Å; D266-N269 CarbonylContact O-C 3.56Å; D266-N269 PolarHBondContact OD1-N 2.86Å; D266-N269 VanDerWaalsContact OD1-N 3.08Å; N269-S271 PolarHBondContact O-N 2.87Å; N269-S271 WeakPolarHBondContact OD1-CB 3.44Å; N269-S271 PolarHBondContact OD1-N 3.4Å; N269-S271 VanDerWaalsContact OD1-N 3.16Å; N269-L272 HydrophobicContact CB-CB 4.2Å; N269-L272 WeakPolarHBondContact O-CB 3.38Å; N269-L272 PolarHBondContact O-N 3.07Å
270S90.3Very high94.8Very high92 Ų9253 Ų5364%0.64327%0.271SS*.THydrogen-bonded Turntrans-59.5-19.2-178.858.90000115.1
271S91.8Very high94.7Very high109 Ų10952.6 Ų52.676%0.76227%0.27SS*.THydrogen-bonded Turntrans-80-20.5177-57.30000112.6N269N269-S271 PolarHBondContact O-N 2.87Å; N269-S271 WeakPolarHBondContact OD1-CB 3.44Å; N269-S271 PolarHBondContact OD1-N 3.4Å; N269-S271 VanDerWaalsContact OD1-N 3.16Å
272L92.3Very high94.6Very high24 Ų2456.9 Ų56.913%0.12629%0.289CS..  trans-89115176.1-178.664.1000108.9D171 P172 A265 D266 N269 Y274D171-L272 HydrophobicContact CB-CD2 4.22Å; P172-L272 HydrophobicContact CG-CD2 4.45Å; A265-L272 CarbonylContact C-O 3.48Å; A265-L272 WeakPolarHBondContact CA-O 3.47Å; D266-L272 HydrophobicContact CB-CB 4.1Å; D266-L272 HydrophobicContact CB-CD2 4.2Å; D266-L272 HydrophobicContact CB-CG 4.33Å; D266-L272 PolarHBondContact N-O 2.87Å; N269-L272 HydrophobicContact CB-CB 4.2Å; N269-L272 WeakPolarHBondContact O-CB 3.38Å; N269-L272 PolarHBondContact O-N 3.07Å; L272-Y274 HydrophobicContact CD2-CD1 4.34Å; L272-Y274 HydrophobicContact CD2-CE1 4.3Å; L272-Y274 HydrophobicContact CG-CD1 4.05Å; L272-Y274 HydrophobicContact CG-CE1 4.41Å
273K94.9Very high94.5Very high128 Ų12854.5 Ų54.556%0.55728%0.275SS*.EExtended strand (participates in β ladder)trans-117.8131.8174.5-66.7-176.8178.4-177.40110.1Y263 Q264 A265Y263-K273 HydrophobicContact CE1-CB 4.19Å; Q264-K273 WeakPolarHBondContact O-CA 3.42Å; A265-K273 HydrophobicContact CB-CG 3.99Å
274Y95.2Very high94.5Very high16 Ų1647.9 Ų47.96%0.06325%0.25CS..EExtended strand (participates in β ladder)trans-152.7159.2-179.663.2-86.6000112.1F174 K177 Q264 D266 L272 H278F174-Y274 WeakPolarHBondContact CB-OH 3.18Å; K177-Y274 HydrophobicContact CB-CD2 4.01Å; K177-Y274 HydrophobicContact CB-CE2 4.21Å; K177-Y274 HydrophobicContact CD-CD2 4.04Å; K177-Y274 HydrophobicContact CD-CG 4.11Å; K177-Y274 HydrophobicContact CG-CD2 3.6Å; K177-Y274 HydrophobicContact CG-CE2 4.26Å; K177-Y274 HydrophobicContact CG-CG 4.06Å; Q264-Y274 PolarHBondContact N-O 3.16Å; Q264-Y274 PolarHBondContact O-N 3.25Å; Q264-Y274 VanDerWaalsContact O-N 3.12Å; D266-Y274 HydrophobicContact CB-CE1 3.88Å; D266-Y274 WeakPolarHBondContact OD2-CE1 3.44Å; D266-Y274 PolarHBondContact OD2-OH 3.13Å; D266-Y274 VanDerWaalsContact OD2-OH 3.13Å; L272-Y274 HydrophobicContact CD2-CD1 4.34Å; L272-Y274 HydrophobicContact CD2-CE1 4.3Å; L272-Y274 HydrophobicContact CG-CD1 4.05Å; L272-Y274 HydrophobicContact CG-CE1 4.41Å; Y274-H278 AromaticContact CD2-CE1 3.94Å; Y274-H278 AromaticContact CD2-NE2 3.98Å; Y274-H278 AromaticContact CE1-CE1 3.62Å; Y274-H278 AromaticContact CE2-CE1 3.54Å; Y274-H278 AromaticContact CE2-NE2 3.84Å; Y274-H278 AromaticContact CZ-CE1 3.36Å; Y274-H278 AromaticContact CZ-ND1 3.83Å; Y274-H278 PolarHBondContact O-NE2 3.38Å
275L97.2Very high94.6Very high41 Ų4143.6 Ų43.622%0.21523%0.23CC..EExtended strand (participates in β ladder)trans-82.1115.1169.3-174.959.6000108.1H178 A221 L261 T262 Y263H178-L275 HydrophobicContact CB-CB 4.39Å; H178-L275 HydrophobicContact CB-CD2 4.31Å; H178-L275 HydrophobicContact CB-CG 4.23Å; H178-L275 PolarHBondContact N-O 3.25Å; A221-L275 HydrophobicContact CB-CD2 4.28Å; L261-L275 HydrophobicContact CB-CD1 3.84Å; L261-L275 HydrophobicContact CB-CG 4.1Å; T262-L275 VanDerWaalsContact C-CD1 3.45Å; T262-L275 WeakPolarHBondContact O-CA 3.34Å; Y263-L275 HydrophobicContact CD2-CB 4.15Å
276G96.8Very high94.7Very high0 Ų041.8 Ų41.80%022%0.216CC..EExtended strand (participates in β ladder)trans-166.8-179.8-174.600000113Y176 L261 T262 H278Y176-G276 VanDerWaalsContact O-CA 3.24Å; Y176-G276 WeakPolarHBondContact O-CA 3.43Å; L261-G276 WeakPolarHBondContact CA-O 3.41Å; T262-G276 PolarHBondContact N-O 3.25Å; T262-G276 VanDerWaalsContact N-O 3.08Å; T262-G276 PolarHBondContact O-N 2.94Å; G276-H278 PolarHBondContact O-CD2 3.16Å; G276-H278 PolarHBondContact O-N 3.16Å
277W97Very high94.8Very high3 Ų343.7 Ų43.71%0.01123%0.23CC..  trans-94.784178.8-170.15.8000110.9L175 Y176 D210 Q214 P255 P256 Q260 L261 N279 S280L175-W277 HydrophobicContact CD2-CE3 3.93Å; L175-W277 HydrophobicContact CD2-CZ3 4.22Å; Y176-W277 PolarHBondContact O-N 3Å; D210-W277 HydrophobicContact CB-CE3 4.2Å; D210-W277 HydrophobicContact CB-CZ3 3.64Å; D210-W277 VanDerWaalsContact OD1-CH2 3.31Å; D210-W277 WeakPolarHBondContact OD1-CH2 3.4Å; D210-W277 WeakPolarHBondContact OD1-CZ3 3.18Å; Q214-W277 HydrophobicContact CG-CB 4.34Å; Q214-W277 HydrophobicContact CG-CD2 3.83Å; Q214-W277 HydrophobicContact CG-CE3 3.24Å; Q214-W277 HydrophobicContact CG-CG 4.3Å; Q214-W277 HydrophobicContact CG-CZ3 3.77Å; Q214-W277 VanDerWaalsContact NE2-CZ3 3.31Å; P255-W277 HydrophobicContact CB-CH2 4.3Å; P256-W277 HydrophobicContact CG-CZ2 4.03Å; Q260-W277 VanDerWaalsContact CB-CD1 3.44Å; Q260-W277 HydrophobicContact CB-CD2 4.35Å; Q260-W277 HydrophobicContact CB-CG 4.02Å; Q260-W277 HydrophobicContact CG-CZ2 4.4Å; L261-W277 HydrophobicContact CD2-CB 4.39Å; W277-N279 PolarHBondContact NE1-OD1 3.39Å; W277-S280 VanDerWaalsContact O-CB 3.29Å; W277-S280 WeakPolarHBondContact O-CB 3.33Å; W277-S280 PolarHBondContact O-OG 2.95Å
278H95.8Very high95Very high18 Ų1839.2 Ų39.28%0.08322%0.217CC..THydrogen-bonded Turntrans-80.7-15.8-170-67.4-89.2000115.8T262 Q264 R267 Y274 G276T262-H278 PolarHBondContact O-CD2 3.48Å; T262-H278 VanDerWaalsContact O-CD2 3.25Å; T262-H278 PolarHBondContact O-NE2 3.11Å; Q264-H278 HydrophobicContact CG-CB 4.23Å; Q264-H278 WeakPolarHBondContact CG-CD2 3.24Å; Q264-H278 WeakPolarHBondContact CG-NE2 3.44Å; R267-H278 PolarHBondContact NH2-O 2.91Å; Y274-H278 AromaticContact CD2-CE1 3.94Å; Y274-H278 AromaticContact CD2-NE2 3.98Å; Y274-H278 AromaticContact CE1-CE1 3.62Å; Y274-H278 AromaticContact CE2-CE1 3.54Å; Y274-H278 AromaticContact CE2-NE2 3.84Å; Y274-H278 AromaticContact CZ-CE1 3.36Å; Y274-H278 AromaticContact CZ-ND1 3.83Å; Y274-H278 PolarHBondContact O-NE2 3.38Å; G276-H278 PolarHBondContact O-CD2 3.16Å; G276-H278 PolarHBondContact O-N 3.16Å
279N94.7Very high95.1Very high47 Ų4739.1 Ų39.125%0.25123%0.23SC..THydrogen-bonded Turntrans-106.224.3174.765.3-26.7000112.2Q260 W277 D281 Q282Q260-N279 PolarHBondContact OE1-ND2 2.92Å; W277-N279 PolarHBondContact NE1-OD1 3.39Å; N279-D281 PolarHBondContact O-N 3.43Å; N279-Q282 HydrophobicContact CB-CG 4.39Å; N279-Q282 WeakPolarHBondContact O-CB 3.26Å; N279-Q282 PolarHBondContact O-N 3.44Å
280S95.2Very high95.2Very high1 Ų139 Ų391%0.00723%0.228CC..G310 helixtrans-64.3-21.7-179.340.60000114.7K143 L175 W277 Q282K143-S280 PolarHBondContact NZ-O 3.46Å; K143-S280 VanDerWaalsContact NZ-O 3.11Å; L175-S280 WeakPolarHBondContact CB-OG 3.49Å; W277-S280 VanDerWaalsContact O-CB 3.29Å; W277-S280 WeakPolarHBondContact O-CB 3.33Å; W277-S280 PolarHBondContact O-OG 2.95Å; S280-Q282 PolarHBondContact O-N 2.94Å
281D94Very high95.5Very high25 Ų2534.7 Ų34.713%0.13420%0.198CC..G310 helixtrans-81.212175.668.4-52.1000113.3P144 V145 L251 R267 N279P144-D281 HydrophobicContact CG-CB 4.47Å; V145-D281 HydrophobicContact CB-CB 4.22Å; V145-D281 HydrophobicContact CG1-CB 4.47Å; L251-D281 WeakPolarHBondContact CD2-O 3.31Å; R267-D281 IonicContact CZ-OD1 3.97Å; R267-D281 IonicContact CZ-OD2 3.83Å; R267-D281 IonicContact NH1-OD1 3.07Å; R267-D281 IonicContact NH1-OD2 3.16Å; R267-D281 PolarHBondContact NH1-OD2 3.36Å; R267-D281 IonicContact NH2-OD1 3.05Å; R267-D281 PolarHBondContact NH2-OD1 3.44Å; R267-D281 IonicContact NH2-OD2 3.15Å; R267-D281 PolarHBondContact NH2-OD2 2.96Å; N279-D281 PolarHBondContact O-N 3.43Å
282Q95.3Very high95.7Very high108 Ų10830.4 Ų30.451%0.50517%0.169SC..G310 helixtrans-105.8-13.2176.3-60.9-178.3-7.400112.6N279 S280N279-Q282 HydrophobicContact CB-CG 4.39Å; N279-Q282 WeakPolarHBondContact O-CB 3.26Å; N279-Q282 PolarHBondContact O-N 3.44Å; S280-Q282 PolarHBondContact O-N 2.94Å
283T96.5Very high95.7Very high13 Ų1334.7 Ų34.78%0.0819%0.188CC..SBendtrans-129.9149-174.665.50000111.3K143 L251 L253 P254K143-T283 WeakPolarHBondContact CE-O 3.49Å; K143-T283 PolarHBondContact NZ-O 3.07Å; L251-T283 WeakPolarHBondContact CD1-O 3.04Å; L253-T283 HydrophobicContact CB-CG2 4.2Å; L253-T283 CarbonylContact O-C 3.49Å; L253-T283 VanDerWaalsContact O-CA 3.26Å; L253-T283 WeakPolarHBondContact O-CA 3.38Å; L253-T283 WeakPolarHBondContact O-CB 3.35Å; P254-T283 WeakPolarHBondContact O-CG2 3.04Å
284D97Very high95.7Very high22 Ų2229.1 Ų29.112%0.11817%0.165CC..PPolyproline II helixtrans-63.9170.8170.9-1625.3000110.9K143 G244 G246 L253 P255K143-D284 PolarHBondContact NZ-O 3.41Å; G244-D284 WeakPolarHBondContact CA-OD2 3.37Å; G244-D284 PolarHBondContact N-OD1 3.25Å; G244-D284 PolarHBondContact N-OD2 3.21Å; G246-D284 WeakPolarHBondContact CA-OD1 3.49Å; G246-D284 PolarHBondContact N-OD1 2.97Å; L253-D284 PolarHBondContact O-N 3.4Å; P255-D284 WeakPolarHBondContact CG-O 3.11Å
285Y97.3Very high95.7Very high2 Ų228.4 Ų28.41%0.00816%0.163CC..PPolyproline II helixtrans-72.4153.3173.3-61.3-93.3000110.7D142 K143 F148 D210 H241 A243 D245D142-Y285 VanDerWaalsContact CG-OH 3.31Å; D142-Y285 VanDerWaalsContact OD1-CE1 3.3Å; D142-Y285 WeakPolarHBondContact OD1-CE1 3.42Å; D142-Y285 PolarHBondContact OD1-OH 2.71Å; D142-Y285 PolarHBondContact OD2-OH 2.05Å; K143-Y285 HydrophobicContact CD-CD1 4.42Å; K143-Y285 HydrophobicContact CD-CD2 4.28Å; K143-Y285 HydrophobicContact CD-CE1 3.85Å; K143-Y285 HydrophobicContact CD-CE2 3.7Å; K143-Y285 VanDerWaalsContact CD-CZ 3.45Å; K143-Y285 VanDerWaalsContact CE-CD1 3.47Å; K143-Y285 VanDerWaalsContact CE-CZ 3.43Å; K143-Y285 HydrophobicContact CG-CE1 3.95Å; K143-Y285 HydrophobicContact CG-CE2 4.49Å; K143-Y285 WeakPolarHBondContact CG-OH 3.48Å; F148-Y285 HydrophobicContact CE1-CE2 4.45Å; F148-Y285 HydrophobicContact CE2-CE2 4.16Å; F148-Y285 AromaticContact CZ-CE2 3.9Å; F148-Y285 HydrophobicContact CZ-CE2 3.9Å; D210-Y285 WeakPolarHBondContact OD2-CA 3.49Å; D210-Y285 WeakPolarHBondContact OD2-CD1 3.03Å; H241-Y285 HydrophobicContact CB-CD1 3.29Å; H241-Y285 HydrophobicContact CB-CD2 3.76Å; H241-Y285 HydrophobicContact CB-CE1 3.4Å; H241-Y285 VanDerWaalsContact CB-CE1 3.4Å; H241-Y285 HydrophobicContact CB-CE2 3.84Å; H241-Y285 HydrophobicContact CB-CG 3.5Å; H241-Y285 AromaticContact CD2-CE1 3.64Å; H241-Y285 AromaticContact CD2-CZ 3.39Å; H241-Y285 PolarHBondContact CD2-OH 3.28Å; H241-Y285 AromaticContact CG-CE1 3.76Å; H241-Y285 AromaticContact CG-CE2 3.84Å; H241-Y285 AromaticContact CG-CZ 3.59Å; A243-Y285 VanDerWaalsContact CA-O 3.27Å; A243-Y285 WeakPolarHBondContact CA-O 3.44Å; A243-Y285 WeakPolarHBondContact CB-O 3.02Å; D245-Y285 HydrophobicContact CB-CD2 4.01Å; D245-Y285 HydrophobicContact CB-CE2 4.27Å
286P96.9Very high95.4Very high0 Ų028.2 Ų28.20%016%0.163CC..PPolyproline II helixtrans-71.5156.5178.127.7-33.1000112.3M209 D210 L213 A243 P255 E290 I291M209-P286 HydrophobicContact CB-CG 3.85Å; D210-P286 WeakPolarHBondContact OD2-CD 3.41Å; L213-P286 HydrophobicContact CD2-CB 4.02Å; L213-P286 HydrophobicContact CD2-CG 4.24Å; A243-P286 PolarHBondContact N-O 3.46Å; A243-P286 VanDerWaalsContact N-O 3.15Å; P255-P286 HydrophobicContact CG-CB 4.03Å; P286-E290 HydrophobicContact CB-CB 4.47Å; P286-I291 HydrophobicContact CB-CD1 3.97Å; P286-I291 HydrophobicContact CB-CG1 4.12Å; P286-I291 HydrophobicContact CG-CD1 3.7Å; P286-I291 HydrophobicContact CG-CG1 4.08Å
287S96Very high95.1Very high49 Ų4934 Ų3434%0.34319%0.19SC..PPolyproline II helixtrans-81.7155.8169.672.20000110.9G289 E290 I291S287-G289 PolarHBondContact O-N 3.37Å; S287-E290 WeakPolarHBondContact O-CB 3.35Å; S287-E290 PolarHBondContact O-N 3.07Å; S287-E290 WeakPolarHBondContact OG-CB 3.35Å; S287-E290 PolarHBondContact OG-N 3.21Å; S287-E290 VanDerWaalsContact OG-N 3.13Å; S287-I291 PolarHBondContact O-N 3.16Å
288V95.7Very high94.9Very high37 Ų3734.6 Ų34.622%0.22420%0.196CC..Hα-helixtrans-55.5-38.3173.9-179.90000111.4L242 I291 A292 L317 F320 L321L242-V288 HydrophobicContact CD2-CG2 3.55Å; V288-I291 PolarHBondContact O-N 3.43Å; V288-A292 WeakPolarHBondContact O-CB 3.47Å; V288-A292 PolarHBondContact O-N 2.99Å; V288-L317 HydrophobicContact CB-CD1 4.41Å; V288-L317 HydrophobicContact CG1-CD1 3.76Å; V288-L317 HydrophobicContact CG2-CD1 3.81Å; V288-F320 HydrophobicContact CG1-CB 3.65Å; V288-F320 HydrophobicContact CG1-CG 4.27Å; V288-L321 HydrophobicContact CG1-CD2 4.32Å
289G95.2Very high94.7Very high49 Ų4934.2 Ų34.251%0.50519%0.194SC..Hα-helixtrans-65-37.3176.800000113.2S287 A292 Q293S287-G289 PolarHBondContact O-N 3.37Å; G289-A292 PolarHBondContact O-N 3.49Å; G289-Q293 WeakPolarHBondContact O-CB 3.4Å; G289-Q293 PolarHBondContact O-N 2.87Å
290E95Very high94.7Very high35 Ų3532 Ų3216%0.16418%0.183CC..Hα-helixtrans-66.3-43.3175.1-173.5178.4-176.700111.2L213 R217 P286 S287 Q293 V294L213-E290 HydrophobicContact CD1-CG 4.16Å; R217-E290 IonicContact CZ-OE1 2.95Å; R217-E290 IonicContact NH1-OE1 3.55Å; R217-E290 PolarHBondContact NH1-OE1 3.46Å; R217-E290 IonicContact NH2-OE1 3.64Å; R217-E290 PolarHBondContact NH2-OE1 2.93Å; P286-E290 HydrophobicContact CB-CB 4.47Å; S287-E290 WeakPolarHBondContact O-CB 3.35Å; S287-E290 PolarHBondContact O-N 3.07Å; S287-E290 WeakPolarHBondContact OG-CB 3.35Å; S287-E290 PolarHBondContact OG-N 3.21Å; S287-E290 VanDerWaalsContact OG-N 3.13Å; E290-Q293 PolarHBondContact O-N 3.13Å; E290-V294 WeakPolarHBondContact O-CG2 3.45Å; E290-V294 PolarHBondContact O-N 3.17Å
291I95.9Very high94.7Very high2 Ų232 Ų321%0.0118%0.182CC..Hα-helixtrans-62-48.3174.9-61.8-66.7000110.7M209 L212 L213 P286 S287 V288 Q293 V294 L295 L321M209-I291 HydrophobicContact CB-CD1 4.25Å; M209-I291 HydrophobicContact CB-CG1 4.38Å; M209-I291 WeakPolarHBondContact O-CD1 3.38Å; M209-I291 HydrophobicContact SD-CG1 4.44Å; L212-I291 HydrophobicContact CD2-CG2 3.93Å; L213-I291 HydrophobicContact CB-CD1 3.86Å; L213-I291 HydrophobicContact CD1-CD1 3.91Å; L213-I291 HydrophobicContact CG-CD1 4.45Å; P286-I291 HydrophobicContact CB-CD1 3.97Å; P286-I291 HydrophobicContact CB-CG1 4.12Å; P286-I291 HydrophobicContact CG-CD1 3.7Å; P286-I291 HydrophobicContact CG-CG1 4.08Å; S287-I291 PolarHBondContact O-N 3.16Å; V288-I291 PolarHBondContact O-N 3.43Å; I291-Q293 VanDerWaalsContact C-N 3.28Å; I291-Q293 PolarHBondContact O-N 2.93Å; I291-V294 PolarHBondContact O-N 2.63Å; I291-L295 HydrophobicContact CG2-CD1 3.58Å; I291-L295 HydrophobicContact CG2-CG 4.1Å; I291-L295 WeakPolarHBondContact O-CB 3.17Å; I291-L295 VanDerWaalsContact O-CG 3.26Å; I291-L295 WeakPolarHBondContact O-CG 3.43Å; I291-L295 PolarHBondContact O-N 3.04Å; I291-L321 HydrophobicContact CB-CD2 4.28Å; I291-L321 HydrophobicContact CG2-CD1 4.47Å; I291-L321 HydrophobicContact CG2-CD2 3.78Å
292A95Very high94.8Very high18 Ų1830.8 Ų30.815%0.14918%0.176CC..Hα-helixtrans-57.8-43178.600000111.6V288 G289 T296 F320 L321V288-A292 WeakPolarHBondContact O-CB 3.47Å; V288-A292 PolarHBondContact O-N 2.99Å; G289-A292 PolarHBondContact O-N 3.49Å; A292-T296 WeakPolarHBondContact O-CB 3.42Å; A292-T296 PolarHBondContact O-N 2.03Å; A292-T296 PolarHBondContact O-OG1 3.05Å; A292-F320 WeakPolarHBondContact CB-O 3.28Å; A292-L321 HydrophobicContact CB-CD2 3.93Å
293Q93.4Very high94.8Very high114 Ų11425.7 Ų25.753%0.53315%0.152SC..Hα-helixtrans-62.4-53177.6179.6-179.9-15.200111.3G289 E290 I291 L295 T296 E297G289-Q293 WeakPolarHBondContact O-CB 3.4Å; G289-Q293 PolarHBondContact O-N 2.87Å; E290-Q293 PolarHBondContact O-N 3.13Å; I291-Q293 VanDerWaalsContact C-N 3.28Å; I291-Q293 PolarHBondContact O-N 2.93Å; Q293-L295 PolarHBondContact O-N 3.19Å; Q293-T296 WeakPolarHBondContact O-CB 3.21Å; Q293-T296 PolarHBondContact O-N 3.13Å; Q293-T296 VanDerWaalsContact O-N 3.15Å; Q293-E297 HydrophobicContact CG-CG 4.48Å; Q293-E297 VanDerWaalsContact CG-OE1 3.28Å; Q293-E297 WeakPolarHBondContact CG-OE1 3.47Å; Q293-E297 PolarHBondContact NE2-OE1 2.7Å; Q293-E297 WeakPolarHBondContact O-CG 3.33Å; Q293-E297 PolarHBondContact O-N 3.41Å
294V94.8Very high94.7Very high11 Ų1125 Ų257%0.06715%0.148CC..Hα-helixtrans-66.5-39.2-174.7177.60000111.5L213 A216 R217 E290 I291 T296 E297 A298L213-V294 HydrophobicContact CD1-CB 4.19Å; L213-V294 HydrophobicContact CD1-CG1 4.38Å; L213-V294 HydrophobicContact CD1-CG2 3.85Å; A216-V294 HydrophobicContact CB-CG1 3.5Å; R217-V294 HydrophobicContact CG-CG1 3.93Å; E290-V294 WeakPolarHBondContact O-CG2 3.45Å; E290-V294 PolarHBondContact O-N 3.17Å; I291-V294 PolarHBondContact O-N 2.63Å; V294-T296 VanDerWaalsContact C-N 3.33Å; V294-T296 PolarHBondContact O-N 3.15Å; V294-E297 PolarHBondContact O-N 2.96Å; V294-A298 VanDerWaalsContact O-CB 3.29Å; V294-A298 WeakPolarHBondContact O-CB 3.09Å; V294-A298 PolarHBondContact O-N 2.74Å
295L95Very high94.5Very high2 Ų224 Ų241%0.0114%0.143CC..Hα-helixtrans-64-37.9173.7-67.8174.5000112.2L212 A216 I291 Q293 D299 I300 V302 L321 P322L212-L295 HydrophobicContact CD1-CD2 4.04Å; L212-L295 HydrophobicContact CD2-CD1 4.14Å; L212-L295 HydrophobicContact CG-CD2 4.14Å; A216-L295 HydrophobicContact CB-CD2 4.23Å; I291-L295 HydrophobicContact CG2-CD1 3.58Å; I291-L295 HydrophobicContact CG2-CG 4.1Å; I291-L295 WeakPolarHBondContact O-CB 3.17Å; I291-L295 VanDerWaalsContact O-CG 3.26Å; I291-L295 WeakPolarHBondContact O-CG 3.43Å; I291-L295 PolarHBondContact O-N 3.04Å; Q293-L295 PolarHBondContact O-N 3.19Å; L295-D299 PolarHBondContact O-N 3.19Å; L295-I300 HydrophobicContact CD2-CB 3.88Å; L295-I300 HydrophobicContact CD2-CG2 3.81Å; L295-I300 PolarHBondContact O-N 3.11Å; L295-I300 VanDerWaalsContact O-N 3.09Å; L295-V302 HydrophobicContact CD1-CG2 3.75Å; L295-V302 HydrophobicContact CD2-CG2 3.98Å; L295-L321 HydrophobicContact CD1-CD1 4.26Å; L295-L321 HydrophobicContact CD1-CD2 4.28Å; L295-P322 HydrophobicContact CB-CG 3.59Å
296T91.6Very high94.3Very high37 Ų3723.9 Ų23.923%0.22714%0.142CC..Hα-helixtrans-67-40.2176-560000111.5A292 Q293 V294 P322 M354 K412A292-T296 WeakPolarHBondContact O-CB 3.42Å; A292-T296 PolarHBondContact O-N 2.03Å; A292-T296 PolarHBondContact O-OG1 3.05Å; Q293-T296 WeakPolarHBondContact O-CB 3.21Å; Q293-T296 PolarHBondContact O-N 3.13Å; Q293-T296 VanDerWaalsContact O-N 3.15Å; V294-T296 VanDerWaalsContact C-N 3.33Å; V294-T296 PolarHBondContact O-N 3.15Å; T296-P322 WeakPolarHBondContact OG1-CB 3.36Å; T296-P322 VanDerWaalsContact OG1-CG 3.31Å; T296-P322 WeakPolarHBondContact OG1-CG 3.25Å; T296-M354 HydrophobicContact CG2-CE 4.1Å; T296-K412 PolarHBondContact O-NZ 3.24Å
297E90.7Very high94Very high121 Ų12125 Ų2557%0.56515%0.148SC*.Hα-helixtrans-68.1-40.1178.2-73.4173.7-173.200111.9Q293 V294Q293-E297 HydrophobicContact CG-CG 4.48Å; Q293-E297 VanDerWaalsContact CG-OE1 3.28Å; Q293-E297 WeakPolarHBondContact CG-OE1 3.47Å; Q293-E297 PolarHBondContact NE2-OE1 2.7Å; Q293-E297 WeakPolarHBondContact O-CG 3.33Å; Q293-E297 PolarHBondContact O-N 3.41Å; V294-E297 PolarHBondContact O-N 2.96Å
298A92.4Very high93.8Very high15 Ų1525.9 Ų25.912%0.12415%0.154CC..Hα-helixtrans-83.5-7-178.300000114.4A216 K230 V294 I300A216-A298 HydrophobicContact CB-CB 4.24Å; K230-A298 WeakPolarHBondContact CD-O 3.04Å; K230-A298 PolarHBondContact NZ-O 3.34Å; V294-A298 VanDerWaalsContact O-CB 3.29Å; V294-A298 WeakPolarHBondContact O-CB 3.09Å; V294-A298 PolarHBondContact O-N 2.74Å; A298-I300 HydrophobicContact CB-CD1 3.7Å; A298-I300 HydrophobicContact CB-CG1 3.9Å
299D91.7Very high93.6Very high11 Ų1132.6 Ų32.66%0.05918%0.18CC..THydrogen-bonded Turntrans58.644.1-175.9-62.6-53.2000113.5L295 K412 E417L295-D299 PolarHBondContact O-N 3.19Å; D299-K412 WeakPolarHBondContact OD1-CE 3.5Å; D299-K412 IonicContact OD1-NZ 2.74Å; D299-K412 PolarHBondContact OD1-NZ 3.49Å; D299-K412 VanDerWaalsContact OD2-CE 3.25Å; D299-K412 WeakPolarHBondContact OD2-CE 3.29Å; D299-K412 IonicContact OD2-NZ 3.91Å; D299-K412 PolarHBondContact OD2-NZ 3.15Å; D299-E417 HydrophobicContact CB-CG 4.34Å
300I94.6Very high93.6Very high1 Ų132 Ų321%0.00517%0.165CC..EExtended strand (participates in β ladder)trans-105.6127.6-177.3-63.8173.6000110.4A216 W224 K230 V232 L295 A298 V302A216-I300 HydrophobicContact CB-CD1 3.77Å; W224-I300 HydrophobicContact CZ2-CD1 3.93Å; W224-I300 HydrophobicContact CZ2-CG1 4.43Å; K230-I300 HydrophobicContact CB-CB 4.48Å; K230-I300 HydrophobicContact CB-CG1 3.86Å; K230-I300 HydrophobicContact CD-CG1 4.06Å; V232-I300 HydrophobicContact CB-CG2 4.36Å; V232-I300 HydrophobicContact CG2-CG2 3.59Å; L295-I300 HydrophobicContact CD2-CB 3.88Å; L295-I300 HydrophobicContact CD2-CG2 3.81Å; L295-I300 PolarHBondContact O-N 3.11Å; L295-I300 VanDerWaalsContact O-N 3.09Å; A298-I300 HydrophobicContact CB-CD1 3.7Å; A298-I300 HydrophobicContact CB-CG1 3.9Å; I300-V302 HydrophobicContact CG2-CG2 4.46Å
301S94.5Very high93.5Very high0 Ų033.4 Ų33.40%017%0.172CC..EExtended strand (participates in β ladder)trans-92.3149.2167-62.30000110.9K230 I231 V232 S323 A415K230-S301 PolarHBondContact O-N 3.44Å; I231-S301 CarbonylContact C-O 3.59Å; I231-S301 WeakPolarHBondContact CA-O 3.45Å; V232-S301 PolarHBondContact N-O 3.31Å; S301-S323 WeakPolarHBondContact CA-O 3.34Å; S301-S323 VanDerWaalsContact CB-O 3.29Å; S301-S323 WeakPolarHBondContact CB-O 3.5Å; S301-S323 WeakPolarHBondContact OG-CB 3.5Å; S301-S323 PolarHBondContact OG-OG 3.37Å; S301-S323 VanDerWaalsContact OG-OG 3.05Å; S301-A415 VanDerWaalsContact OG-CB 3.31Å; S301-A415 WeakPolarHBondContact OG-CB 3.37Å
302V95.7Very high93.5Very high0 Ų035.4 Ų35.40%019%0.193CC..EExtended strand (participates in β ladder)trans-123.9126.5-178.9-171.20000110.6L212 V232 F234 L295 I300 F304 S323 A324 A325L212-V302 HydrophobicContact CD1-CG2 4Å; L212-V302 HydrophobicContact CD2-CG1 4.46Å; L212-V302 HydrophobicContact CD2-CG2 4.17Å; V232-V302 HydrophobicContact CB-CG2 4.5Å; V232-V302 WeakPolarHBondContact O-CA 3.43Å; F234-V302 HydrophobicContact CB-CG1 4.01Å; L295-V302 HydrophobicContact CD1-CG2 3.75Å; L295-V302 HydrophobicContact CD2-CG2 3.98Å; I300-V302 HydrophobicContact CG2-CG2 4.46Å; V302-F304 HydrophobicContact CB-CE2 4.12Å; V302-F304 HydrophobicContact CB-CZ 4.21Å; V302-F304 HydrophobicContact CG1-CD1 4.17Å; V302-F304 HydrophobicContact CG1-CD2 4.16Å; V302-F304 HydrophobicContact CG1-CE1 3.75Å; V302-F304 HydrophobicContact CG1-CE2 3.75Å; V302-F304 HydrophobicContact CG1-CG 4.36Å; V302-F304 HydrophobicContact CG1-CZ 3.53Å; V302-S323 PolarHBondContact N-O 3.42Å; V302-A324 CarbonylContact O-C 3.53Å; V302-A324 VanDerWaalsContact O-CA 3.23Å; V302-A324 WeakPolarHBondContact O-CA 3.48Å; V302-A325 PolarHBondContact O-N 2.7Å
303I95.2Very high93.6Very high0 Ų038.5 Ų38.50%021%0.206CC..EExtended strand (participates in β ladder)trans-105.8110.9170.2-59.8172.3000107.2I231 V232 L233 F234 A325 L339 L340 N343 I347I231-I303 HydrophobicContact CG2-CD1 3.74Å; I231-I303 HydrophobicContact CG2-CG1 4.02Å; V232-I303 PolarHBondContact O-N 2.84Å; L233-I303 HydrophobicContact CD1-CB 3.82Å; L233-I303 HydrophobicContact CD1-CG2 3.64Å; F234-I303 PolarHBondContact N-O 3.49Å; I303-A325 CarbonylContact C-O 3.57Å; I303-A325 WeakPolarHBondContact CA-O 3.36Å; I303-L339 HydrophobicContact CG2-CD2 3.74Å; I303-L340 HydrophobicContact CD1-CD1 3.9Å; I303-N343 HydrophobicContact CD1-CB 4.15Å; I303-N343 HydrophobicContact CG1-CB 4.26Å; I303-N343 HydrophobicContact CG2-CB 3.8Å; I303-I347 HydrophobicContact CD1-CD1 3.81Å; I303-I347 HydrophobicContact CG1-CD1 3.4Å
304F95.4Very high93.7Very high0 Ų033.1 Ų33.10%018%0.181CC..EExtended strand (participates in β ladder)trans-83.8112.7173.5-63.3-77.1000109.7M209 F234 V302 V306 Y314 L317 L321 A324 A325 V326 G327M209-F304 HydrophobicContact CE-CE1 4.08Å; F234-F304 HydrophobicContact CB-CD1 3.74Å; F234-F304 HydrophobicContact CB-CE1 4.05Å; F234-F304 AromaticContact CD1-CD1 3.55Å; F234-F304 HydrophobicContact CD1-CD1 3.55Å; F234-F304 HydrophobicContact CD1-CE1 4Å; F234-F304 HydrophobicContact CD2-CD1 4.49Å; F234-F304 HydrophobicContact CD2-CE1 4.2Å; F234-F304 HydrophobicContact CE1-CD1 4.27Å; F234-F304 AromaticContact CG-CD1 3.67Å; F234-F304 HydrophobicContact CG-CD1 3.67Å; F234-F304 AromaticContact CG-CE1 3.82Å; F234-F304 HydrophobicContact CG-CE1 3.82Å; F234-F304 CarbonylContact O-C 3.49Å; F234-F304 WeakPolarHBondContact O-CA 3.47Å; V302-F304 HydrophobicContact CB-CE2 4.12Å; V302-F304 HydrophobicContact CB-CZ 4.21Å; V302-F304 HydrophobicContact CG1-CD1 4.17Å; V302-F304 HydrophobicContact CG1-CD2 4.16Å; V302-F304 HydrophobicContact CG1-CE1 3.75Å; V302-F304 HydrophobicContact CG1-CE2 3.75Å; V302-F304 HydrophobicContact CG1-CG 4.36Å; V302-F304 HydrophobicContact CG1-CZ 3.53Å; F304-V306 HydrophobicContact CB-CG1 4.1Å; F304-Y314 HydrophobicContact CB-CD1 4.08Å; F304-Y314 AromaticContact CD1-CD1 3.45Å; F304-Y314 HydrophobicContact CD1-CD1 3.45Å; F304-Y314 VanDerWaalsContact CD1-CD1 3.45Å; F304-Y314 AromaticContact CD1-CE1 3.64Å; F304-Y314 HydrophobicContact CD1-CE1 3.64Å; F304-Y314 HydrophobicContact CD2-CD1 4.46Å; F304-Y314 AromaticContact CE1-CD1 3.95Å; F304-Y314 HydrophobicContact CE1-CD1 3.95Å; F304-Y314 AromaticContact CE1-CE1 3.99Å; F304-Y314 HydrophobicContact CE1-CE1 3.99Å; F304-Y314 AromaticContact CG-CD1 3.75Å; F304-Y314 HydrophobicContact CG-CD1 3.75Å; F304-Y314 HydrophobicContact CG-CE1 4.38Å; F304-L317 HydrophobicContact CE1-CD2 4.27Å; F304-L317 HydrophobicContact CZ-CD2 3.93Å; F304-L321 HydrophobicContact CE2-CD1 3.83Å; F304-L321 HydrophobicContact CZ-CD1 3.69Å; F304-A324 HydrophobicContact CE2-CB 4.1Å; F304-A325 PolarHBondContact N-O 2.76Å; F304-V326 HydrophobicContact CB-CG1 4.26Å; F304-V326 HydrophobicContact CB-CG2 4.22Å; F304-V326 HydrophobicContact CD2-CG2 4.21Å; F304-V326 CarbonylContact O-C 3.52Å; F304-V326 WeakPolarHBondContact O-CA 3.18Å; F304-G327 PolarHBondContact O-N 2.83Å
305A93.4Very high93.8Very high0 Ų034.8 Ų34.80%019%0.192CC..EExtended strand (participates in β ladder)trans-100.698.6170.200000108.5L233 F234 A235 S236 G327 L329 I336 L339L233-A305 HydrophobicContact CD1-CB 4.22Å; F234-A305 PolarHBondContact O-N 3.2Å; A235-A305 WeakPolarHBondContact CA-O 3.05Å; A235-A305 HydrophobicContact CB-CB 4.43Å; S236-A305 PolarHBondContact N-O 3.03Å; A305-G327 WeakPolarHBondContact CA-O 3.29Å; A305-L329 HydrophobicContact CB-CB 4.42Å; A305-I336 HydrophobicContact CB-CD1 3.92Å; A305-L339 HydrophobicContact CB-CD1 3.85Å; A305-L339 HydrophobicContact CB-CD2 3.89Å
306V92.8Very high93.8Very high0 Ų041.4 Ų41.40%022%0.22CC..EExtended strand (participates in β ladder)trans-129.6157-167.2-61.10000112.7S236 F304 Y314 V326 G327 I328 L329S236-V306 VanDerWaalsContact O-CA 3.31Å; S236-V306 WeakPolarHBondContact O-CA 3.33Å; F304-V306 HydrophobicContact CB-CG1 4.1Å; V306-Y314 HydrophobicContact CB-CD2 3.98Å; V306-Y314 HydrophobicContact CB-CE2 4.19Å; V306-Y314 HydrophobicContact CB-CG 4.44Å; V306-Y314 HydrophobicContact CG1-CD1 4.03Å; V306-Y314 HydrophobicContact CG1-CD2 3.63Å; V306-Y314 HydrophobicContact CG1-CE1 4.06Å; V306-Y314 HydrophobicContact CG1-CE2 3.66Å; V306-Y314 HydrophobicContact CG1-CG 3.81Å; V306-Y314 HydrophobicContact CG2-CD2 3.94Å; V306-Y314 HydrophobicContact CG2-CG 4.18Å; V306-V326 HydrophobicContact CG2-CG1 3.91Å; V306-G327 PolarHBondContact N-O 2.96Å; V306-I328 CarbonylContact O-C 3.57Å; V306-I328 WeakPolarHBondContact O-CA 3.28Å; V306-L329 PolarHBondContact O-N 3.42Å
307D90.2Very high94Very high24 Ų2440 Ų4013%0.12821%0.211CC..EExtended strand (participates in β ladder)trans-55.2146.8174.5-178.5-89.5000111.8D237 K309 L310 H311D237-D307 HydrophobicContact CB-CB 4.45Å; D307-K309 PolarHBondContact O-N 3.16Å; D307-K309 VanDerWaalsContact O-N 3.11Å; D307-K309 WeakPolarHBondContact OD1-CB 3.16Å; D307-K309 WeakPolarHBondContact OD1-CD 2.91Å; D307-K309 WeakPolarHBondContact OD1-CG 3.3Å; D307-K309 PolarHBondContact OD1-N 3.23Å; D307-L310 PolarHBondContact O-N 3.16Å; D307-H311 PolarHBondContact O-N 2.03Å; D307-H311 VanDerWaalsContact O-N 3.16Å
308S91Very high94.2Very high66 Ų6634.9 Ų34.946%0.46219%0.19SC..THydrogen-bonded Turntrans-52.1-34.5-179.665.90000114.2L310 H311S308-L310 VanDerWaalsContact C-N 3.3Å; S308-L310 PolarHBondContact O-N 2.98Å; S308-H311 WeakPolarHBondContact O-CB 3.11Å
309K92.7Very high94.1Very high178 Ų17841.1 Ų41.177%0.77422%0.216SC*.THydrogen-bonded Turntrans-69.9-28.6-180-61164.3-167.6150.50112.2D307D307-K309 PolarHBondContact O-N 3.16Å; D307-K309 VanDerWaalsContact O-N 3.11Å; D307-K309 WeakPolarHBondContact OD1-CB 3.16Å; D307-K309 WeakPolarHBondContact OD1-CD 2.91Å; D307-K309 WeakPolarHBondContact OD1-CG 3.3Å; D307-K309 PolarHBondContact OD1-N 3.23Å
310L93.7Very high94.2Very high36 Ų3647.3 Ų47.319%0.18824%0.243CC..THydrogen-bonded Turntrans-97.7-8.9-177.1-60.9178.4000113.2D237 G238 D307 S308 G312 L313 Y314D237-L310 WeakPolarHBondContact O-CD1 3.49Å; G238-L310 WeakPolarHBondContact O-CD1 3.39Å; D307-L310 PolarHBondContact O-N 3.16Å; S308-L310 VanDerWaalsContact C-N 3.3Å; S308-L310 PolarHBondContact O-N 2.98Å; L310-G312 PolarHBondContact O-N 3.01Å; L310-G312 VanDerWaalsContact O-N 3.1Å; L310-L313 WeakPolarHBondContact O-CB 3.4Å; L310-L313 PolarHBondContact O-N 3.44Å; L310-Y314 HydrophobicContact CB-CD2 3.99Å; L310-Y314 HydrophobicContact CB-CE2 4.12Å; L310-Y314 HydrophobicContact CD1-CE2 4.3Å; L310-Y314 PolarHBondContact O-N 2.84Å; L310-Y314 VanDerWaalsContact O-N 3.09Å
311H94.2Very high94Very high66 Ų6647.9 Ų47.931%0.30625%0.246SC..Hα-helixtrans-46.3-45.1178.9179.2-89.4000112.9D307 S308 L313 T315 I328D307-H311 PolarHBondContact O-N 2.03Å; D307-H311 VanDerWaalsContact O-N 3.16Å; S308-H311 WeakPolarHBondContact O-CB 3.11Å; H311-L313 PolarHBondContact O-N 2.81Å; H311-T315 PolarHBondContact CE1-OG1 2.96Å; H311-T315 VanDerWaalsContact O-CB 3.28Å; H311-T315 WeakPolarHBondContact O-CB 3.36Å; H311-T315 PolarHBondContact O-N 3.41Å; H311-T315 PolarHBondContact O-OG1 3.44Å; H311-I328 HydrophobicContact CB-CG1 4.21Å; H311-I328 VanDerWaalsContact CD2-CG1 3.41Å; H311-I328 WeakPolarHBondContact CD2-CG1 3Å
312G96Very high93.5Very high44 Ų4448.7 Ų48.745%0.45425%0.251SS..Hα-helixtrans-66.6-34.1179.800000114.2L310 K316L310-G312 PolarHBondContact O-N 3.01Å; L310-G312 VanDerWaalsContact O-N 3.1Å; G312-K316 PolarHBondContact O-N 3.25Å
313L95.8Very high93.1Very high82 Ų8249.3 Ų49.343%0.42926%0.255SS..Hα-helixtrans-69.3-50.4177.2176.563.9000110.8F240 L310 H311 T315 K316 L317F240-L313 HydrophobicContact CD1-CD2 4.5Å; F240-L313 HydrophobicContact CE1-CD1 4.46Å; F240-L313 HydrophobicContact CE1-CD2 4.02Å; F240-L313 HydrophobicContact CE1-CG 3.9Å; F240-L313 HydrophobicContact CZ-CD1 4.39Å; F240-L313 HydrophobicContact CZ-CG 4.32Å; L310-L313 WeakPolarHBondContact O-CB 3.4Å; L310-L313 PolarHBondContact O-N 3.44Å; H311-L313 PolarHBondContact O-N 2.81Å; L313-T315 VanDerWaalsContact C-N 3.34Å; L313-T315 PolarHBondContact O-N 2.91Å; L313-K316 PolarHBondContact O-N 3.33Å; L313-L317 PolarHBondContact O-N 3.03Å; L313-L317 VanDerWaalsContact O-N 3.08Å
314Y96.9Very high92.9Very high1 Ų150.6 Ų50.60%0.00427%0.266CS..Hα-helixtrans-68.9-31.3178.9-79.2-88.6000112.9F234 G238 F240 F304 V306 L310 K316 L317 A318F234-Y314 HydrophobicContact CD1-CE1 4.35Å; F234-Y314 AromaticContact CE1-CE1 3.91Å; F234-Y314 HydrophobicContact CE1-CE1 3.91Å; G238-Y314 PolarHBondContact O-OH 3.22Å; F240-Y314 HydrophobicContact CD1-CD1 4.36Å; F240-Y314 AromaticContact CD1-CE1 3.73Å; F240-Y314 HydrophobicContact CD1-CE1 3.73Å; F240-Y314 HydrophobicContact CD1-CE2 4.22Å; F240-Y314 AromaticContact CD1-CZ 3.67Å; F240-Y314 HydrophobicContact CE1-CD1 4.28Å; F240-Y314 HydrophobicContact CE1-CE1 4.12Å; F304-Y314 HydrophobicContact CB-CD1 4.08Å; F304-Y314 AromaticContact CD1-CD1 3.45Å; F304-Y314 HydrophobicContact CD1-CD1 3.45Å; F304-Y314 VanDerWaalsContact CD1-CD1 3.45Å; F304-Y314 AromaticContact CD1-CE1 3.64Å; F304-Y314 HydrophobicContact CD1-CE1 3.64Å; F304-Y314 HydrophobicContact CD2-CD1 4.46Å; F304-Y314 AromaticContact CE1-CD1 3.95Å; F304-Y314 HydrophobicContact CE1-CD1 3.95Å; F304-Y314 AromaticContact CE1-CE1 3.99Å; F304-Y314 HydrophobicContact CE1-CE1 3.99Å; F304-Y314 AromaticContact CG-CD1 3.75Å; F304-Y314 HydrophobicContact CG-CD1 3.75Å; F304-Y314 HydrophobicContact CG-CE1 4.38Å; V306-Y314 HydrophobicContact CB-CD2 3.98Å; V306-Y314 HydrophobicContact CB-CE2 4.19Å; V306-Y314 HydrophobicContact CB-CG 4.44Å; V306-Y314 HydrophobicContact CG1-CD1 4.03Å; V306-Y314 HydrophobicContact CG1-CD2 3.63Å; V306-Y314 HydrophobicContact CG1-CE1 4.06Å; V306-Y314 HydrophobicContact CG1-CE2 3.66Å; V306-Y314 HydrophobicContact CG1-CG 3.81Å; V306-Y314 HydrophobicContact CG2-CD2 3.94Å; V306-Y314 HydrophobicContact CG2-CG 4.18Å; L310-Y314 HydrophobicContact CB-CD2 3.99Å; L310-Y314 HydrophobicContact CB-CE2 4.12Å; L310-Y314 HydrophobicContact CD1-CE2 4.3Å; L310-Y314 PolarHBondContact O-N 2.84Å; L310-Y314 VanDerWaalsContact O-N 3.09Å; Y314-K316 VanDerWaalsContact C-N 3.31Å; Y314-K316 PolarHBondContact O-N 3.25Å; Y314-L317 HydrophobicContact CD1-CD2 4.17Å; Y314-L317 HydrophobicContact CE1-CD2 4.46Å; Y314-L317 PolarHBondContact O-N 3.42Å; Y314-A318 WeakPolarHBondContact O-CB 3.04Å; Y314-A318 PolarHBondContact O-N 2.94Å
315T95.8Very high92.8Very high47 Ų4751 Ų5129%0.28827%0.27SS..Hα-helixtrans-58.8-45.6172.7-60.50000110.5H311 L313 A318 E319H311-T315 PolarHBondContact CE1-OG1 2.96Å; H311-T315 VanDerWaalsContact O-CB 3.28Å; H311-T315 WeakPolarHBondContact O-CB 3.36Å; H311-T315 PolarHBondContact O-N 3.41Å; H311-T315 PolarHBondContact O-OG1 3.44Å; L313-T315 VanDerWaalsContact C-N 3.34Å; L313-T315 PolarHBondContact O-N 2.91Å; T315-A318 PolarHBondContact O-N 2.96Å; T315-E319 PolarHBondContact O-N 3.49Å
316K95.7Very high92.8Very high141 Ų14151.9 Ų51.961%0.61328%0.275SS*.Hα-helixtrans-64.2-39174.6-71.4-177.4177.7-1760112.6G312 L313 Y314 E319 F320G312-K316 PolarHBondContact O-N 3.25Å; L313-K316 PolarHBondContact O-N 3.33Å; Y314-K316 VanDerWaalsContact C-N 3.31Å; Y314-K316 PolarHBondContact O-N 3.25Å; K316-E319 PolarHBondContact O-N 2.92Å; K316-F320 WeakPolarHBondContact O-CD2 3.47Å; K316-F320 WeakPolarHBondContact O-CE2 3.41Å
317L96Very high92.7Very high8 Ų852.2 Ų52.24%0.04228%0.278CS..Hα-helixtrans-61.4-46.3175.3177.164.7000111.1M209 F240 V288 F304 L313 Y314 E319 F320 L321M209-L317 HydrophobicContact CE-CD2 3.98Å; M209-L317 HydrophobicContact SD-CD2 4.01Å; F240-L317 HydrophobicContact CD1-CD2 4.23Å; F240-L317 HydrophobicContact CE1-CB 4.32Å; F240-L317 HydrophobicContact CE1-CD2 3.71Å; F240-L317 HydrophobicContact CE2-CD1 4.42Å; F240-L317 HydrophobicContact CE2-CD2 4.29Å; F240-L317 HydrophobicContact CZ-CB 4.09Å; F240-L317 HydrophobicContact CZ-CD1 4.18Å; F240-L317 HydrophobicContact CZ-CD2 3.75Å; F240-L317 HydrophobicContact CZ-CG 4.22Å; V288-L317 HydrophobicContact CB-CD1 4.41Å; V288-L317 HydrophobicContact CG1-CD1 3.76Å; V288-L317 HydrophobicContact CG2-CD1 3.81Å; F304-L317 HydrophobicContact CE1-CD2 4.27Å; F304-L317 HydrophobicContact CZ-CD2 3.93Å; L313-L317 PolarHBondContact O-N 3.03Å; L313-L317 VanDerWaalsContact O-N 3.08Å; Y314-L317 HydrophobicContact CD1-CD2 4.17Å; Y314-L317 HydrophobicContact CE1-CD2 4.46Å; Y314-L317 PolarHBondContact O-N 3.42Å; L317-E319 PolarHBondContact O-N 3.46Å; L317-F320 PolarHBondContact O-N 3.44Å; L317-L321 HydrophobicContact CD1-CD1 4.42Å; L317-L321 HydrophobicContact CD2-CD1 4.42Å; L317-L321 HydrophobicContact CG-CD1 4.05Å; L317-L321 HydrophobicContact CG-CG 4.46Å
318A93.6Very high92.8Very high13 Ų1354.7 Ų54.711%0.10729%0.291CS..Hα-helixtrans-61.2-29.6-178.200000113Y314 T315 F320 L321 A324 V326Y314-A318 WeakPolarHBondContact O-CB 3.04Å; Y314-A318 PolarHBondContact O-N 2.94Å; T315-A318 PolarHBondContact O-N 2.96Å; A318-F320 PolarHBondContact O-N 2.97Å; A318-L321 PolarHBondContact O-N 3.45Å; A318-A324 HydrophobicContact CB-CB 3.71Å; A318-V326 HydrophobicContact CB-CG2 3.66Å
319E91.8Very high92.5Very high145 Ų14552 Ų5268%0.67827%0.271SS*.THydrogen-bonded Turntrans-60.6-26173.2-70.8173.3-166.800113.2T315 K316 L317T315-E319 PolarHBondContact O-N 3.49Å; K316-E319 PolarHBondContact O-N 2.92Å; L317-E319 PolarHBondContact O-N 3.46Å
320F92.8Very high92Very high142 Ų14246 Ų4662%0.62325%0.249SC*.THydrogen-bonded Turntrans-93.8-10179-62.8-76.1000114.1V288 A292 K316 L317 A318V288-F320 HydrophobicContact CG1-CB 3.65Å; V288-F320 HydrophobicContact CG1-CG 4.27Å; A292-F320 WeakPolarHBondContact CB-O 3.28Å; K316-F320 WeakPolarHBondContact O-CD2 3.47Å; K316-F320 WeakPolarHBondContact O-CE2 3.41Å; L317-F320 PolarHBondContact O-N 3.44Å; A318-F320 PolarHBondContact O-N 2.97Å
321L91.6Very high91.1Very high13 Ų1350.3 Ų50.37%0.06827%0.272CS..SBendtrans-101.3149-173.7-63.7-174.8000111.9V288 I291 A292 L295 F304 L317 A318 S323 A324V288-L321 HydrophobicContact CG1-CD2 4.32Å; I291-L321 HydrophobicContact CB-CD2 4.28Å; I291-L321 HydrophobicContact CG2-CD1 4.47Å; I291-L321 HydrophobicContact CG2-CD2 3.78Å; A292-L321 HydrophobicContact CB-CD2 3.93Å; L295-L321 HydrophobicContact CD1-CD1 4.26Å; L295-L321 HydrophobicContact CD1-CD2 4.28Å; F304-L321 HydrophobicContact CE2-CD1 3.83Å; F304-L321 HydrophobicContact CZ-CD1 3.69Å; L317-L321 HydrophobicContact CD1-CD1 4.42Å; L317-L321 HydrophobicContact CD2-CD1 4.42Å; L317-L321 HydrophobicContact CG-CD1 4.05Å; L317-L321 HydrophobicContact CG-CG 4.46Å; A318-L321 PolarHBondContact O-N 3.45Å; L321-S323 PolarHBondContact O-N 2.93Å; L321-A324 HydrophobicContact CB-CB 3.83Å; L321-A324 HydrophobicContact CD1-CB 4.5Å
322P83.3Confident90Very high17 Ų1749.7 Ų49.711%0.1128%0.276CS..THydrogen-bonded Turntrans-67.5118.9174.929.9-35.8000109.5L295 T296 A324 V414L295-P322 HydrophobicContact CB-CG 3.59Å; T296-P322 WeakPolarHBondContact OG1-CB 3.36Å; T296-P322 VanDerWaalsContact OG1-CG 3.31Å; T296-P322 WeakPolarHBondContact OG1-CG 3.25Å; P322-A324 PolarHBondContact O-N 3.21Å; P322-V414 HydrophobicContact CB-CG1 4.03Å
323S86.4Confident89Confident12 Ų1247.7 Ų47.78%0.08426%0.255CS..THydrogen-bonded Turntrans50.859.5173-170.30000113.4S301 V302 L321S301-S323 WeakPolarHBondContact CA-O 3.34Å; S301-S323 VanDerWaalsContact CB-O 3.29Å; S301-S323 WeakPolarHBondContact CB-O 3.5Å; S301-S323 WeakPolarHBondContact OG-CB 3.5Å; S301-S323 PolarHBondContact OG-OG 3.37Å; S301-S323 VanDerWaalsContact OG-OG 3.05Å; V302-S323 PolarHBondContact N-O 3.42Å; L321-S323 PolarHBondContact O-N 2.93Å
324A92.5Very high88.1Confident27 Ų2747.3 Ų47.322%0.22326%0.256CS..EExtended strand (participates in β ladder)trans-107145.4174.200000112.2V302 F304 A318 L321 P322V302-A324 CarbonylContact O-C 3.53Å; V302-A324 VanDerWaalsContact O-CA 3.23Å; V302-A324 WeakPolarHBondContact O-CA 3.48Å; F304-A324 HydrophobicContact CE2-CB 4.1Å; A318-A324 HydrophobicContact CB-CB 3.71Å; L321-A324 HydrophobicContact CB-CB 3.83Å; L321-A324 HydrophobicContact CD1-CB 4.5Å; P322-A324 PolarHBondContact O-N 3.21Å
325A92Very high87.6Confident10 Ų1049.3 Ų49.38%0.08327%0.267CS..EExtended strand (participates in β ladder)trans-131.6152.7175.200000110.2V302 I303 F304 N343 I347V302-A325 PolarHBondContact O-N 2.7Å; I303-A325 CarbonylContact C-O 3.57Å; I303-A325 WeakPolarHBondContact CA-O 3.36Å; F304-A325 PolarHBondContact N-O 2.76Å; A325-N343 HydrophobicContact CB-CB 3.93Å; A325-I347 HydrophobicContact CB-CD1 4.31Å; A325-I347 HydrophobicContact CB-CG1 4.35Å
326V93.2Very high87.1Confident17 Ų1747.2 Ų47.210%0.10325%0.254CS..EExtended strand (participates in β ladder)trans-125.1135.3179.9-170.40000109.4F304 V306 A318 N343F304-V326 HydrophobicContact CB-CG1 4.26Å; F304-V326 HydrophobicContact CB-CG2 4.22Å; F304-V326 HydrophobicContact CD2-CG2 4.21Å; F304-V326 CarbonylContact O-C 3.52Å; F304-V326 WeakPolarHBondContact O-CA 3.18Å; V306-V326 HydrophobicContact CG2-CG1 3.91Å; A318-V326 HydrophobicContact CB-CG2 3.66Å; V326-N343 PolarHBondContact O-OD1 3.33Å
327G91.5Very high86.6Confident7 Ų741.5 Ų41.57%0.07223%0.231CC..EExtended strand (participates in β ladder)trans-132.1148.317300000111F304 A305 V306 L329F304-G327 PolarHBondContact O-N 2.83Å; A305-G327 WeakPolarHBondContact CA-O 3.29Å; V306-G327 PolarHBondContact N-O 2.96Å; G327-L329 PolarHBondContact O-N 2.96Å
328I91.5Very high86.1Confident77 Ų7749.1 Ų49.140%0.39526%0.259SS..EExtended strand (participates in β ladder)trans-81.2117176.6-60173.3000108.5V306 H311 N335 L339V306-I328 CarbonylContact O-C 3.57Å; V306-I328 WeakPolarHBondContact O-CA 3.28Å; H311-I328 HydrophobicContact CB-CG1 4.21Å; H311-I328 VanDerWaalsContact CD2-CG1 3.41Å; H311-I328 WeakPolarHBondContact CD2-CG1 3Å; I328-N335 PolarHBondContact O-ND2 2.74Å; I328-L339 WeakPolarHBondContact O-CD1 3.36Å
329L85Confident85.8Confident9 Ų948.9 Ų48.95%0.04726%0.256CS..EExtended strand (participates in β ladder)trans-80.6126.2168.1-168.159.3000108.2A305 V306 G327 S333 I336A305-L329 HydrophobicContact CB-CB 4.42Å; V306-L329 PolarHBondContact O-N 3.42Å; G327-L329 PolarHBondContact O-N 2.96Å; L329-S333 WeakPolarHBondContact CD1-OG 3.36Å; L329-S333 WeakPolarHBondContact CD2-OG 3.42Å; L329-S333 WeakPolarHBondContact CG-OG 3.34Å; L329-I336 HydrophobicContact CD1-CB 4.32Å; L329-I336 HydrophobicContact CD1-CD1 3.83Å
330T83.5Confident85.7Confident51 Ų5142.1 Ų42.131%0.31322%0.224SC..PPolyproline II helixtrans-74.9154172.556.90000110.1S332 S333 N335T330-S332 PolarHBondContact O-N 2.92Å; T330-S332 PolarHBondContact OG1-OG 3.26Å; T330-S333 WeakPolarHBondContact O-CA 3.36Å; T330-S333 PolarHBondContact O-N 3.11Å; T330-N335 HydrophobicContact CG2-CB 4.26Å; T330-N335 PolarHBondContact N-OD1 2.86Å; T330-N335 VanDerWaalsContact N-OD1 3.1Å; T330-N335 PolarHBondContact OG1-OD1 3Å; T330-N335 VanDerWaalsContact OG1-OD1 3.06Å
331D73.6Confident85.4Confident127 Ų12740.9 Ų40.968%0.67922%0.215SC*.THydrogen-bonded Turntrans-53.3-12.9176.1-48-1.3000115.6
332S72.1Confident85.2Confident54 Ų5442.7 Ų42.738%0.37823%0.225SC..THydrogen-bonded Turntrans-104-1.7175.863.50000113.2T114 T330 T334T114-S332 WeakPolarHBondContact CG2-O 3.21Å; T114-S332 PolarHBondContact OG1-O 3.16Å; T330-S332 PolarHBondContact O-N 2.92Å; T330-S332 PolarHBondContact OG1-OG 3.26Å; S332-T334 PolarHBondContact O-N 2.84Å; S332-T334 WeakPolarHBondContact OG-CG2 3.4Å; S332-T334 PolarHBondContact OG-OG1 3.31Å
333S74.3Confident85.3Confident1 Ų142.1 Ų42.11%0.00722%0.221CC..  trans48.714.4-168.7-74.40000116.3D111 L329 T330 N335 I336D111-S333 WeakPolarHBondContact CB-OG 3.06Å; D111-S333 VanDerWaalsContact OD1-CB 3.25Å; D111-S333 WeakPolarHBondContact OD1-CB 3.36Å; D111-S333 PolarHBondContact OD1-N 2.93Å; D111-S333 PolarHBondContact OD1-OG 2.8Å; L329-S333 WeakPolarHBondContact CD1-OG 3.36Å; L329-S333 WeakPolarHBondContact CD2-OG 3.42Å; L329-S333 WeakPolarHBondContact CG-OG 3.34Å; T330-S333 WeakPolarHBondContact O-CA 3.36Å; T330-S333 PolarHBondContact O-N 3.11Å; S333-N335 VanDerWaalsContact C-N 3.26Å; S333-N335 PolarHBondContact O-N 3.46Å; S333-I336 WeakPolarHBondContact O-CB 3.03Å; S333-I336 VanDerWaalsContact O-CG2 3.3Å; S333-I336 WeakPolarHBondContact O-CG2 3.37Å; S333-I336 PolarHBondContact O-N 2.89Å
334T77.6Confident85.4Confident75 Ų7542.2 Ų42.246%0.4622%0.22SC..THydrogen-bonded Turntrans-69.3-24.3-174.552.20000113.4T114 S332 I336T114-T334 HydrophobicContact CG2-CG2 4.42Å; S332-T334 PolarHBondContact O-N 2.84Å; S332-T334 WeakPolarHBondContact OG-CG2 3.4Å; S332-T334 PolarHBondContact OG-OG1 3.31Å; T334-I336 VanDerWaalsContact C-N 3.3Å; T334-I336 PolarHBondContact O-N 2.86Å
335N86.3Confident85Confident42 Ų4244 Ų4423%0.22523%0.226CC..THydrogen-bonded Turntrans-84.31.1179.274.1-36.5000113.9I328 T330 S333 V337 R338 L339I328-N335 PolarHBondContact O-ND2 2.74Å; T330-N335 HydrophobicContact CG2-CB 4.26Å; T330-N335 PolarHBondContact N-OD1 2.86Å; T330-N335 VanDerWaalsContact N-OD1 3.1Å; T330-N335 PolarHBondContact OG1-OD1 3Å; T330-N335 VanDerWaalsContact OG1-OD1 3.06Å; S333-N335 VanDerWaalsContact C-N 3.26Å; S333-N335 PolarHBondContact O-N 3.46Å; N335-V337 PolarHBondContact O-N 2.99Å; N335-R338 PolarHBondContact O-N 3.27Å; N335-R338 VanDerWaalsContact O-N 3.08Å; N335-L339 WeakPolarHBondContact O-CB 3.19Å; N335-L339 PolarHBondContact O-N 3.34Å
336I84.1Confident84.6Confident3 Ų349.4 Ų49.42%0.01525%0.247CC..Hα-helixtrans-54.9-38-174.9-167.665.9000113.1L118 I122 L233 A305 L329 S333 T334 L339 L340L118-I336 HydrophobicContact CB-CG2 4.45Å; L118-I336 HydrophobicContact CD1-CG2 3.64Å; I122-I336 HydrophobicContact CD1-CG2 4.48Å; L233-I336 HydrophobicContact CD2-CD1 3.91Å; L233-I336 HydrophobicContact CD2-CG1 4.19Å; A305-I336 HydrophobicContact CB-CD1 3.92Å; L329-I336 HydrophobicContact CD1-CB 4.32Å; L329-I336 HydrophobicContact CD1-CD1 3.83Å; S333-I336 WeakPolarHBondContact O-CB 3.03Å; S333-I336 VanDerWaalsContact O-CG2 3.3Å; S333-I336 WeakPolarHBondContact O-CG2 3.37Å; S333-I336 PolarHBondContact O-N 2.89Å; T334-I336 VanDerWaalsContact C-N 3.3Å; T334-I336 PolarHBondContact O-N 2.86Å; I336-L339 PolarHBondContact O-N 3.1Å; I336-L340 VanDerWaalsContact O-CB 3.31Å; I336-L340 WeakPolarHBondContact O-CB 3.29Å; I336-L340 PolarHBondContact O-N 3.39Å
337V85.2Confident84.1Confident22 Ų2248.8 Ų48.813%0.13324%0.243CC..Hα-helixtrans-64.9-46.1179.5-176.90000111L118 D121 I122 T125 N335 R341L118-V337 HydrophobicContact CB-CG2 4.38Å; D121-V337 HydrophobicContact CB-CG2 3.89Å; I122-V337 HydrophobicContact CG1-CG2 3.83Å; T125-V337 HydrophobicContact CG2-CG1 4.01Å; T125-V337 WeakPolarHBondContact OG1-CG1 3.3Å; N335-V337 PolarHBondContact O-N 2.99Å; V337-R341 PolarHBondContact O-N 3.29Å; V337-R341 VanDerWaalsContact O-N 3.1Å
338R86.8Confident83.8Confident167 Ų16749.2 Ų49.263%0.6325%0.245SC*.Hα-helixtrans-67.1-42.9177.1178.3-179.3173.9179.33110.8N335 L340 R341 D342N335-R338 PolarHBondContact O-N 3.27Å; N335-R338 VanDerWaalsContact O-N 3.08Å; R338-L340 VanDerWaalsContact C-N 3.33Å; R338-L340 PolarHBondContact O-N 3.21Å; R338-R341 PolarHBondContact O-N 2.93Å; R338-D342 VanDerWaalsContact CG-OD2 3.26Å; R338-D342 WeakPolarHBondContact CG-OD2 3.31Å; R338-D342 IonicContact NE-OD2 3.97Å; R338-D342 PolarHBondContact NE-OD2 2.92Å; R338-D342 VanDerWaalsContact NE-OD2 3.12Å; R338-D342 VanDerWaalsContact O-CB 3.32Å; R338-D342 WeakPolarHBondContact O-CB 3.42Å; R338-D342 PolarHBondContact O-N 3.21Å
339L87.7Confident83.5Confident8 Ų847.6 Ų47.64%0.04224%0.237CC..Hα-helixtrans-57.9-47.6176.9-176.6159.6000110.9L233 I303 A305 I328 N335 I336 N343L233-L339 HydrophobicContact CD1-CD2 4.29Å; I303-L339 HydrophobicContact CG2-CD2 3.74Å; A305-L339 HydrophobicContact CB-CD1 3.85Å; A305-L339 HydrophobicContact CB-CD2 3.89Å; I328-L339 WeakPolarHBondContact O-CD1 3.36Å; N335-L339 WeakPolarHBondContact O-CB 3.19Å; N335-L339 PolarHBondContact O-N 3.34Å; I336-L339 PolarHBondContact O-N 3.1Å; L339-N343 WeakPolarHBondContact O-CB 3.48Å; L339-N343 PolarHBondContact O-N 2.86Å; L339-N343 PolarHBondContact O-ND2 3.24Å
340L88Confident83.6Confident3 Ų350.7 Ų50.72%0.01625%0.25CC..Hα-helixtrans-59.6-48.8178.1179.566.8000110.6L98 I122 M126 L233 I303 I336 R338 Y344L98-L340 HydrophobicContact CD1-CD1 3.93Å; L98-L340 HydrophobicContact CD2-CD1 4.11Å; L98-L340 HydrophobicContact CD2-CD2 3.61Å; L98-L340 HydrophobicContact CD2-CG 4.5Å; I122-L340 HydrophobicContact CG2-CD2 3.86Å; M126-L340 HydrophobicContact CG-CD2 3.92Å; M126-L340 HydrophobicContact SD-CD2 3.85Å; M126-L340 HydrophobicContact SD-CG 4.17Å; L233-L340 HydrophobicContact CD1-CD1 4.28Å; L233-L340 HydrophobicContact CD2-CD1 4.42Å; I303-L340 HydrophobicContact CD1-CD1 3.9Å; I336-L340 VanDerWaalsContact O-CB 3.31Å; I336-L340 WeakPolarHBondContact O-CB 3.29Å; I336-L340 PolarHBondContact O-N 3.39Å; R338-L340 VanDerWaalsContact C-N 3.33Å; R338-L340 PolarHBondContact O-N 3.21Å; L340-Y344 WeakPolarHBondContact O-CA 3.18Å; L340-Y344 WeakPolarHBondContact O-CB 3.38Å; L340-Y344 PolarHBondContact O-N 2.92Å
341R87.3Confident83.9Confident116 Ų11648.6 Ų48.644%0.43824%0.237SC..Hα-helixtrans-62.4-53.3179-172.7-168.167.9177.32112.3T125 V337 R338 N343 Y344 D345T125-R341 HydrophobicContact CG2-CB 4.16Å; T125-R341 HydrophobicContact CG2-CG 4.36Å; V337-R341 PolarHBondContact O-N 3.29Å; V337-R341 VanDerWaalsContact O-N 3.1Å; R338-R341 PolarHBondContact O-N 2.93Å; R341-N343 PolarHBondContact O-N 3.14Å; R341-Y344 WeakPolarHBondContact O-CB 3.37Å; R341-Y344 PolarHBondContact O-N 3.38Å; R341-Y344 VanDerWaalsContact O-N 3.17Å; R341-D345 PolarHBondContact O-N 3.41Å
342D87Confident84.7Confident52 Ų5245.2 Ų45.228%0.27822%0.217SC..Hα-helixtrans-64.9-28.4-174.6-64.3-2.9000111.2R338 K346R338-D342 VanDerWaalsContact CG-OD2 3.26Å; R338-D342 WeakPolarHBondContact CG-OD2 3.31Å; R338-D342 IonicContact NE-OD2 3.97Å; R338-D342 PolarHBondContact NE-OD2 2.92Å; R338-D342 VanDerWaalsContact NE-OD2 3.12Å; R338-D342 VanDerWaalsContact O-CB 3.32Å; R338-D342 WeakPolarHBondContact O-CB 3.42Å; R338-D342 PolarHBondContact O-N 3.21Å; D342-K346 WeakPolarHBondContact O-CG 3.46Å
343N86.5Confident85.6Confident4 Ų442.8 Ų42.82%0.02120%0.2CC..Hα-helixtrans-89.3-28.2173.9-70.2-63000113.8I303 A325 V326 L339 R341 D345 K346 I347I303-N343 HydrophobicContact CD1-CB 4.15Å; I303-N343 HydrophobicContact CG1-CB 4.26Å; I303-N343 HydrophobicContact CG2-CB 3.8Å; A325-N343 HydrophobicContact CB-CB 3.93Å; V326-N343 PolarHBondContact O-OD1 3.33Å; L339-N343 WeakPolarHBondContact O-CB 3.48Å; L339-N343 PolarHBondContact O-N 2.86Å; L339-N343 PolarHBondContact O-ND2 3.24Å; R341-N343 PolarHBondContact O-N 3.14Å; N343-D345 VanDerWaalsContact C-N 3.32Å; N343-K346 WeakPolarHBondContact O-CB 3.2Å; N343-K346 PolarHBondContact O-N 3.04Å; N343-K346 PolarHBondContact OD1-NZ 3.42Å; N343-I347 WeakPolarHBondContact O-CG1 3.34Å; N343-I347 PolarHBondContact O-N 3.46Å; N343-I347 VanDerWaalsContact O-N 3.13Å
344Y87.1Confident86.5Confident15 Ų1546.4 Ų46.46%0.05922%0.218CC..Hα-helixtrans-59.9-45.6169.9177.1-88.3000110.5V96 M126 V129 I231 L340 R341 K346 I347 V348V96-Y344 HydrophobicContact CG1-CE2 4.35Å; V96-Y344 HydrophobicContact CG2-CE2 3.97Å; M126-Y344 HydrophobicContact CE-CD2 4.03Å; M126-Y344 HydrophobicContact CE-CE2 4.18Å; V129-Y344 HydrophobicContact CB-CE1 4.49Å; V129-Y344 HydrophobicContact CG1-CD1 4.08Å; V129-Y344 HydrophobicContact CG1-CE1 3.22Å; V129-Y344 VanDerWaalsContact CG1-CZ 3.49Å; V129-Y344 WeakPolarHBondContact CG1-OH 3.26Å; I231-Y344 HydrophobicContact CD1-CD2 3.49Å; I231-Y344 VanDerWaalsContact CD1-CD2 3.49Å; I231-Y344 HydrophobicContact CD1-CE2 3.66Å; L340-Y344 WeakPolarHBondContact O-CA 3.18Å; L340-Y344 WeakPolarHBondContact O-CB 3.38Å; L340-Y344 PolarHBondContact O-N 2.92Å; R341-Y344 WeakPolarHBondContact O-CB 3.37Å; R341-Y344 PolarHBondContact O-N 3.38Å; R341-Y344 VanDerWaalsContact O-N 3.17Å; Y344-K346 VanDerWaalsContact C-N 3.29Å; Y344-K346 PolarHBondContact O-N 3.17Å; Y344-I347 PolarHBondContact O-N 2.71Å; Y344-V348 HydrophobicContact CD1-CG2 3.86Å; Y344-V348 HydrophobicContact CD2-CG2 4.33Å; Y344-V348 HydrophobicContact CE1-CB 4.19Å; Y344-V348 HydrophobicContact CE1-CG2 3.29Å; Y344-V348 HydrophobicContact CE2-CG2 3.86Å; Y344-V348 HydrophobicContact CG-CG2 4.33Å; Y344-V348 WeakPolarHBondContact O-CG2 3.3Å; Y344-V348 PolarHBondContact O-N 3.42Å
345D84.5Confident87.3Confident64 Ų6444 Ų4434%0.34221%0.206SC..Hα-helixtrans-60.5-39177.7-68.9-20.4000111.5R341 N343 I347 V348 N349R341-D345 PolarHBondContact O-N 3.41Å; N343-D345 VanDerWaalsContact C-N 3.32Å; D345-I347 VanDerWaalsContact C-N 3.32Å; D345-I347 PolarHBondContact O-N 2.53Å; D345-V348 PolarHBondContact O-N 2.99Å; D345-N349 WeakPolarHBondContact O-CB 3.44Å; D345-N349 PolarHBondContact O-N 3.39Å; D345-N349 PolarHBondContact O-ND2 2.96Å; D345-N349 VanDerWaalsContact O-ND2 3.14Å
346K83.7Confident87.6Confident124 Ų12445.9 Ų45.954%0.53922%0.219SC..Hα-helixtrans-61.7-38.8173.9-66.8173.9-167168.60112.7D342 N343 Y344 K350D342-K346 WeakPolarHBondContact O-CG 3.46Å; N343-K346 WeakPolarHBondContact O-CB 3.2Å; N343-K346 PolarHBondContact O-N 3.04Å; N343-K346 PolarHBondContact OD1-NZ 3.42Å; Y344-K346 VanDerWaalsContact C-N 3.29Å; Y344-K346 PolarHBondContact O-N 3.17Å; K346-K350 WeakPolarHBondContact O-CB 3.24Å; K346-K350 PolarHBondContact O-N 3.41Å
347I83.7Confident88.2Confident4 Ų449.8 Ų49.82%0.02123%0.234CC..Hα-helixtrans-72.7-44.4179.8-72165.4000110.7I303 A325 N343 Y344 D345 K350I303-I347 HydrophobicContact CD1-CD1 3.81Å; I303-I347 HydrophobicContact CG1-CD1 3.4Å; A325-I347 HydrophobicContact CB-CD1 4.31Å; A325-I347 HydrophobicContact CB-CG1 4.35Å; N343-I347 WeakPolarHBondContact O-CG1 3.34Å; N343-I347 PolarHBondContact O-N 3.46Å; N343-I347 VanDerWaalsContact O-N 3.13Å; Y344-I347 PolarHBondContact O-N 2.71Å; D345-I347 VanDerWaalsContact C-N 3.32Å; D345-I347 PolarHBondContact O-N 2.53Å; I347-K350 PolarHBondContact O-N 3.48Å
348V83.6Confident88.6Confident16 Ų1651.1 Ų51.110%0.09724%0.241CC..Hα-helixtrans-71.5-35.5-178.4174.60000111.9Y344 D345 K350 V387Y344-V348 HydrophobicContact CD1-CG2 3.86Å; Y344-V348 HydrophobicContact CD2-CG2 4.33Å; Y344-V348 HydrophobicContact CE1-CB 4.19Å; Y344-V348 HydrophobicContact CE1-CG2 3.29Å; Y344-V348 HydrophobicContact CE2-CG2 3.86Å; Y344-V348 HydrophobicContact CG-CG2 4.33Å; Y344-V348 WeakPolarHBondContact O-CG2 3.3Å; Y344-V348 PolarHBondContact O-N 3.42Å; D345-V348 PolarHBondContact O-N 2.99Å; V348-K350 PolarHBondContact O-N 3.18Å; V348-V387 HydrophobicContact CG1-CG2 3.67Å
349N85.5Confident88.9Confident43 Ų4345.8 Ų45.823%0.2323%0.232CC..THydrogen-bonded Turntrans-80.1-5.3179.3-60-19.2000113.2D345 D384 H385D345-N349 WeakPolarHBondContact O-CB 3.44Å; D345-N349 PolarHBondContact O-N 3.39Å; D345-N349 PolarHBondContact O-ND2 2.96Å; D345-N349 VanDerWaalsContact O-ND2 3.14Å; N349-D384 PolarHBondContact O-N 2.97Å; N349-D384 VanDerWaalsContact O-N 3.16Å; N349-H385 VanDerWaalsContact CA-O 3.23Å; N349-H385 WeakPolarHBondContact CA-O 3.32Å; N349-H385 WeakPolarHBondContact O-CB 3.3Å; N349-H385 PolarHBondContact O-N 3.46Å; N349-H385 PolarHBondContact OD1-O 2.99Å; N349-H385 VanDerWaalsContact OD1-O 3.11Å
350K87.5Confident89.2Confident74 Ų7450.9 Ų50.932%0.32226%0.259SS..  trans-97.6116.6172.6-170.6-172.9175.1-157.10109.5K346 I347 V348 E352 V381K346-K350 WeakPolarHBondContact O-CB 3.24Å; K346-K350 PolarHBondContact O-N 3.41Å; I347-K350 PolarHBondContact O-N 3.48Å; V348-K350 PolarHBondContact O-N 3.18Å; K350-E352 VanDerWaalsContact CE-OE2 3.32Å; K350-E352 WeakPolarHBondContact CE-OE2 3.33Å; K350-E352 IonicContact NZ-OE2 3.43Å; K350-E352 PolarHBondContact NZ-OE2 3.48Å; K350-V381 HydrophobicContact CG-CG1 4.26Å
351A89.2Confident89.4Confident6 Ų653.9 Ų53.95%0.0527%0.271CS..EExtended strand (participates in β ladder)trans-114.3124172.900000109.6F88 C382 I391 M413F88-A351 HydrophobicContact CD1-CB 4.49Å; F88-A351 HydrophobicContact CE1-CB 4.25Å; A351-C382 HydrophobicContact CB-CB 4.5Å; A351-C382 PolarHBondContact N-O 3.24Å; A351-C382 PolarHBondContact O-N 3.5Å; A351-I391 HydrophobicContact CB-CD1 3.37Å; A351-M413 HydrophobicContact CB-CE 4.05Å
352E90.4Very high89.8Confident56 Ų5648.4 Ų48.426%0.26225%0.25SS..EExtended strand (participates in β ladder)trans-132.2130-177.4178.1168.1-178.500110.4K350 T380 V381 M413 V414K350-E352 VanDerWaalsContact CE-OE2 3.32Å; K350-E352 WeakPolarHBondContact CE-OE2 3.33Å; K350-E352 IonicContact NZ-OE2 3.43Å; K350-E352 PolarHBondContact NZ-OE2 3.48Å; E352-T380 WeakPolarHBondContact CA-O 3.33Å; E352-V381 HydrophobicContact CB-CG2 4.32Å; E352-V381 HydrophobicContact CG-CG2 3.83Å; E352-M413 WeakPolarHBondContact O-CA 3.46Å; E352-V414 HydrophobicContact CB-CB 4.13Å; E352-V414 HydrophobicContact CB-CG2 4.12Å; E352-V414 HydrophobicContact CG-CB 4.28Å; E352-V414 HydrophobicContact CG-CG2 3.75Å; E352-V414 PolarHBondContact O-N 2.99Å
353L92.4Very high90.2Very high3 Ų349 Ų492%0.01625%0.251CS..EExtended strand (participates in β ladder)trans-107.8121.7-179.5-171.876.9000110.8L67 V366 T380 Y393 I395 L411 M413L67-L353 HydrophobicContact CD2-CD1 4.32Å; L353-V366 HydrophobicContact CD2-CG1 3.99Å; L353-T380 PolarHBondContact N-O 3.18Å; L353-T380 WeakPolarHBondContact O-CB 3.34Å; L353-Y393 HydrophobicContact CB-CD1 4.39Å; L353-Y393 HydrophobicContact CB-CE1 3.8Å; L353-Y393 HydrophobicContact CB-CE2 4.46Å; L353-Y393 HydrophobicContact CD2-CD1 3.74Å; L353-Y393 HydrophobicContact CD2-CD2 4.22Å; L353-Y393 HydrophobicContact CD2-CE1 4.02Å; L353-Y393 HydrophobicContact CD2-CE2 4.46Å; L353-Y393 HydrophobicContact CD2-CG 3.85Å; L353-I395 HydrophobicContact CD2-CD1 3.98Å; L353-L411 HydrophobicContact CD1-CB 4.14Å; L353-L411 HydrophobicContact CD2-CD2 4.42Å; L353-M413 HydrophobicContact CB-SD 4.31Å; L353-M413 HydrophobicContact CD1-CG 4.44Å; L353-M413 HydrophobicContact CD1-SD 3.42Å; L353-M413 WeakPolarHBondContact CD1-SD 3.14Å; L353-M413 HydrophobicContact CG-SD 4.49Å
354M92.2Very high90.7Very high77 Ų7749.4 Ų49.438%0.37925%0.254SS..EExtended strand (participates in β ladder)trans-104128174.8-170.7171.969.200110.5T296 K412 V414T296-M354 HydrophobicContact CG2-CE 4.1Å; M354-K412 PolarHBondContact N-O 3.47Å; M354-K412 PolarHBondContact O-N 3.15Å; M354-V414 HydrophobicContact CB-CG2 4.08Å
355A94Very high91.1Very high26 Ų2651.4 Ų51.422%0.21526%0.264CS..EExtended strand (participates in β ladder)trans-107117.5177.600000110.7V364 V366 T410 L411A355-V364 HydrophobicContact CB-CG1 4.49Å; A355-V366 HydrophobicContact CB-CG2 4.01Å; A355-T410 CarbonylContact C-O 3.5Å; A355-T410 WeakPolarHBondContact CA-O 3.46Å; A355-L411 HydrophobicContact CB-CD2 3.8Å
356T94Very high91.6Very high81 Ų8149 Ų4950%0.49725%0.252SS..EExtended strand (participates in β ladder)trans-107.4127.9176.5-55.20000110V409 T410T356-V409 WeakPolarHBondContact O-CA 3.48Å; T356-T410 PolarHBondContact N-O 2.95Å; T356-T410 PolarHBondContact O-N 3.19Å
357Y95.1Very high92.2Very high84 Ų8445.3 Ų45.333%0.32924%0.236SC..  trans-158.1165.3-175.760.5-85.8000112.2A359 L362 V364Y357-A359 HydrophobicContact CE2-CB 4.27Å; Y357-A359 PolarHBondContact O-N 2.87Å; Y357-L362 HydrophobicContact CD2-CB 4.08Å; Y357-V364 HydrophobicContact CD1-CB 3.8Å; Y357-V364 HydrophobicContact CD1-CG1 4.49Å; Y357-V364 HydrophobicContact CD1-CG2 3.83Å; Y357-V364 HydrophobicContact CD2-CB 4.38Å; Y357-V364 HydrophobicContact CD2-CG2 3.85Å; Y357-V364 HydrophobicContact CE1-CB 3.63Å; Y357-V364 HydrophobicContact CE1-CG1 4.48Å; Y357-V364 HydrophobicContact CE1-CG2 4.11Å; Y357-V364 HydrophobicContact CE2-CB 4.21Å; Y357-V364 HydrophobicContact CE2-CG2 4.1Å; Y357-V364 HydrophobicContact CG-CB 4.17Å; Y357-V364 HydrophobicContact CG-CG2 3.69Å
358D94.4Very high92.7Very high51 Ų5145.1 Ų45.127%0.27324%0.235SC..  trans-79.7100.8175.4-174.5-17.9000110.9D360 Y361 L362 K407D358-D360 PolarHBondContact O-N 2.87Å; D358-D360 WeakPolarHBondContact OD1-CB 3.41Å; D358-D360 PolarHBondContact OD1-N 2.85Å; D358-D360 VanDerWaalsContact OD1-N 3.11Å; D358-Y361 PolarHBondContact O-N 2.85Å; D358-Y361 VanDerWaalsContact OD2-CD2 3.24Å; D358-Y361 WeakPolarHBondContact OD2-CD2 3.39Å; D358-L362 PolarHBondContact O-N 2.82Å; D358-K407 HydrophobicContact CB-CD 4.43Å; D358-K407 IonicContact OD2-NZ 2.58Å; D358-K407 PolarHBondContact OD2-NZ 3.37Å
359A93.9Very high93.2Very high54 Ų5447.8 Ų47.845%0.44625%0.245SC..THydrogen-bonded Turntrans-67.8-15.4-176.100000113.9Y357 Y361 K400Y357-A359 HydrophobicContact CE2-CB 4.27Å; Y357-A359 PolarHBondContact O-N 2.87Å; A359-Y361 VanDerWaalsContact C-N 3.27Å; A359-Y361 PolarHBondContact O-N 2.83Å; A359-K400 WeakPolarHBondContact O-CE 3.31Å; A359-K400 PolarHBondContact O-NZ 2.77Å
360D92.9Very high93.4Very high115 Ų11546.4 Ų46.462%0.61524%0.238SC*.THydrogen-bonded Turntrans-75.2-21178.1-73.1-19.4000112.5D358D358-D360 PolarHBondContact O-N 2.87Å; D358-D360 WeakPolarHBondContact OD1-CB 3.41Å; D358-D360 PolarHBondContact OD1-N 2.85Å; D358-D360 VanDerWaalsContact OD1-N 3.11Å
361Y93.4Very high92.9Very high67 Ų6745.7 Ų45.726%0.26324%0.238SC..THydrogen-bonded Turntrans-118.4-30.2-176.5-64.8-87.2000113D358 A359 K400 R401 F403D358-Y361 PolarHBondContact O-N 2.85Å; D358-Y361 VanDerWaalsContact OD2-CD2 3.24Å; D358-Y361 WeakPolarHBondContact OD2-CD2 3.39Å; A359-Y361 VanDerWaalsContact C-N 3.27Å; A359-Y361 PolarHBondContact O-N 2.83Å; Y361-K400 PolarHBondContact O-N 2.9Å; Y361-R401 HydrophobicContact CD1-CG 4.28Å; Y361-F403 HydrophobicContact CD1-CB 3.74Å; Y361-F403 AromaticContact CD1-CD1 3.9Å; Y361-F403 HydrophobicContact CD1-CD1 3.9Å; Y361-F403 HydrophobicContact CD1-CG 4.15Å; Y361-F403 HydrophobicContact CE1-CB 3.97Å; Y361-F403 HydrophobicContact CG-CD1 4.24Å
362L95.1Very high92.4Very high1 Ų153 Ų531%0.00528%0.277CS..EExtended strand (participates in β ladder)trans-119.2150.1-172.9-57.8177.9000111.6Y357 D358 V364 A399 K400 F403 K407 V409 V424Y357-L362 HydrophobicContact CD2-CB 4.08Å; D358-L362 PolarHBondContact O-N 2.82Å; L362-V364 HydrophobicContact CB-CG2 4.37Å; L362-A399 HydrophobicContact CD2-CB 4.4Å; L362-K400 WeakPolarHBondContact O-CE 3.06Å; L362-F403 HydrophobicContact CD2-CE1 3.77Å; L362-F403 HydrophobicContact CD2-CZ 4.09Å; L362-K407 HydrophobicContact CD1-CB 3.98Å; L362-V409 HydrophobicContact CD1-CG2 3.72Å; L362-V424 HydrophobicContact CD1-CB 4.24Å; L362-V424 HydrophobicContact CD1-CG2 4.22Å; L362-V424 HydrophobicContact CD2-CB 4.38Å; L362-V424 HydrophobicContact CD2-CG1 3.84Å
363E95.2Very high92.1Very high64 Ų6453.6 Ų53.630%0.29928%0.279SS..EExtended strand (participates in β ladder)trans-120.8119.2164.2-177.8-170.9161.900106.5Q365 K398E363-Q365 PolarHBondContact OE1-NE2 2.84Å; E363-K398 HydrophobicContact CB-CB 4.25Å; E363-K398 PolarHBondContact N-O 2.91Å; E363-K398 PolarHBondContact O-N 3.48Å; E363-K398 WeakPolarHBondContact OE2-CD 3.08Å; E363-K398 IonicContact OE2-NZ 3.17Å; E363-K398 PolarHBondContact OE2-NZ 2.95Å
364V95.9Very high91.8Very high13 Ų1360.3 Ų60.38%0.07932%0.315CS..EExtended strand (participates in β ladder)trans-121131.8-177-1780000109.7A355 Y357 L362 I395 S396 V409A355-V364 HydrophobicContact CB-CG1 4.49Å; Y357-V364 HydrophobicContact CD1-CB 3.8Å; Y357-V364 HydrophobicContact CD1-CG1 4.49Å; Y357-V364 HydrophobicContact CD1-CG2 3.83Å; Y357-V364 HydrophobicContact CD2-CB 4.38Å; Y357-V364 HydrophobicContact CD2-CG2 3.85Å; Y357-V364 HydrophobicContact CE1-CB 3.63Å; Y357-V364 HydrophobicContact CE1-CG1 4.48Å; Y357-V364 HydrophobicContact CE1-CG2 4.11Å; Y357-V364 HydrophobicContact CE2-CB 4.21Å; Y357-V364 HydrophobicContact CE2-CG2 4.1Å; Y357-V364 HydrophobicContact CG-CB 4.17Å; Y357-V364 HydrophobicContact CG-CG2 3.69Å; L362-V364 HydrophobicContact CB-CG2 4.37Å; V364-I395 HydrophobicContact CG1-CG2 3.69Å; V364-S396 CarbonylContact C-O 3.55Å; V364-S396 VanDerWaalsContact CA-O 3.26Å; V364-S396 WeakPolarHBondContact CA-O 3.47Å; V364-V409 HydrophobicContact CG1-CG1 4.32Å; V364-V409 HydrophobicContact CG2-CG1 4.3Å; V364-V409 HydrophobicContact CG2-CG2 4.07Å
365Q95.9Very high91.7Very high56 Ų5664.3 Ų64.326%0.26233%0.333SS..EExtended strand (participates in β ladder)trans-125.8135.2174.3-53.1-172.918.100110.1E363 F367 S396E363-Q365 PolarHBondContact OE1-NE2 2.84Å; Q365-F367 HydrophobicContact CB-CE2 3.86Å; Q365-F367 HydrophobicContact CB-CZ 4.45Å; Q365-S396 PolarHBondContact N-O 3.44Å; Q365-S396 PolarHBondContact O-N 2.78Å
366V96.1Very high91.7Very high14 Ų1466.6 Ų66.69%0.08534%0.338CS..EExtended strand (participates in β ladder)trans-101.5129.6179.1-178.40000109.1L353 A355 T380 Y393 I395L353-V366 HydrophobicContact CD2-CG1 3.99Å; A355-V366 HydrophobicContact CB-CG2 4.01Å; V366-T380 HydrophobicContact CB-CG2 3.94Å; V366-T380 HydrophobicContact CG1-CG2 4.16Å; V366-T380 HydrophobicContact CG2-CG2 4.34Å; V366-Y393 HydrophobicContact CG1-CD1 4.16Å; V366-I395 HydrophobicContact CB-CD1 4.35Å; V366-I395 HydrophobicContact CG1-CD1 4.01Å; V366-I395 HydrophobicContact CG2-CD1 3.97Å
367F95.8Very high91.6Very high47 Ų4764.8 Ų64.821%0.20633%0.329CS..EExtended strand (participates in β ladder)trans-117.8138169.7-60.4-98.7000108.1M83 Q365 F376 S377 K378 Y393 Q394M83-F367 HydrophobicContact CE-CD2 3.88Å; M83-F367 HydrophobicContact CE-CE2 4.27Å; Q365-F367 HydrophobicContact CB-CE2 3.86Å; Q365-F367 HydrophobicContact CB-CZ 4.45Å; F367-F376 HydrophobicContact CB-CB 4.25Å; F367-F376 HydrophobicContact CB-CD1 4.42Å; F367-S377 CarbonylContact C-O 3.4Å; F367-S377 VanDerWaalsContact CA-O 3.25Å; F367-S377 WeakPolarHBondContact CA-O 3.34Å; F367-K378 HydrophobicContact CD1-CB 4.04Å; F367-K378 HydrophobicContact CE1-CB 3.89Å; F367-K378 HydrophobicContact CE1-CG 4.37Å; F367-Y393 CarbonylContact O-C 3.56Å; F367-Y393 WeakPolarHBondContact O-CA 3.48Å; F367-Q394 HydrophobicContact CB-CB 3.88Å; F367-Q394 PolarHBondContact N-O 2.88Å; F367-Q394 PolarHBondContact O-N 2.91Å
368S94.5Very high91.6Very high0 Ų067.7 Ų67.70%034%0.343CS..EExtended strand (participates in β ladder)trans-128.4151.8178.274.30000111.6F376 S377 K379 G392S368-F376 WeakPolarHBondContact O-CA 3.42Å; S368-S377 PolarHBondContact N-O 3.46Å; S368-S377 PolarHBondContact O-N 3.1Å; S368-K379 WeakPolarHBondContact OG-CE 3.11Å; S368-K379 WeakPolarHBondContact OG-CG 3.32Å; S368-K379 PolarHBondContact OG-O 3.41Å; S368-G392 CarbonylContact C-O 3.56Å; S368-G392 WeakPolarHBondContact CA-O 3.17Å
369K93Very high91.4Very high72 Ų7267.9 Ų67.931%0.31334%0.342SS..EExtended strand (participates in β ladder)trans-122.799.8172.2177.9177.2178.3164.80106.5E373 N374 F376 G392K369-E373 WeakPolarHBondContact CE-O 3.41Å; K369-N374 WeakPolarHBondContact CE-O 3.48Å; K369-N374 PolarHBondContact NZ-O 3.46Å; K369-F376 HydrophobicContact CB-CD1 3.74Å; K369-F376 HydrophobicContact CB-CD2 4.34Å; K369-F376 HydrophobicContact CB-CE1 3.68Å; K369-F376 HydrophobicContact CB-CE2 4.28Å; K369-F376 HydrophobicContact CB-CG 4.08Å; K369-F376 HydrophobicContact CB-CZ 3.96Å; K369-F376 HydrophobicContact CD-CD2 4.46Å; K369-F376 HydrophobicContact CD-CE2 4.1Å; K369-F376 HydrophobicContact CD-CZ 4.3Å; K369-G392 PolarHBondContact N-O 2.92Å; K369-G392 PolarHBondContact O-N 2.86Å; K369-G392 VanDerWaalsContact O-N 3.13Å
370C89.6Confident91.2Very high13 Ų1368 Ų689%0.08834%0.337CS..  trans-75.8175.4179.7-54.20000110.8E373 K379 C382C370-E373 WeakPolarHBondContact CB-OE2 3.44Å; C370-E373 PolarHBondContact N-OE2 3.31Å; C370-E373 VanDerWaalsContact N-OE2 3.08Å; C370-E373 PolarHBondContact O-N 3.1Å; C370-K379 WeakPolarHBondContact SG-CE 3.44Å; C370-K379 PolarHBondContact SG-NZ 3.46Å; C370-C382 VanDerWaalsContact CA-SG 3.54Å; C370-C382 HydrophobicContact CB-CB 3.79Å; C370-C382 WeakPolarHBondContact CB-SG 3.43Å; C370-C382 WeakPolarHBondContact SG-CA 3.37Å; C370-C382 WeakPolarHBondContact SG-CB 3.31Å; C370-C382 CovalentContact SG-SG 2.02Å; C370-C382 PolarHBondContact SG-SG 3.02Å
371N77.7Confident91.1Very high60 Ų6064.5 Ų64.532%0.32132%0.319SS..THydrogen-bonded Turntrans-61.7145.7168-112.424.3000109.4E373 P386N371-E373 PolarHBondContact O-N 2.96Å; N371-P386 VanDerWaalsContact ND2-CD 3.29Å; N371-P386 WeakPolarHBondContact ND2-CD 3.46Å; N371-P386 WeakPolarHBondContact ND2-CG 3.08Å
372D78.2Confident91Very high160 Ų16061.3 Ų61.386%0.85631%0.307SS*.THydrogen-bonded Turntrans71.4-4.1-175.3-50.1-40.3000116.8
373E85.9Confident90.5Very high67 Ų6766.6 Ų66.631%0.31334%0.335SS..  trans-96.3141.1174.9-66.2-178.6152.400112.1K369 C370 N371 K379K369-E373 WeakPolarHBondContact CE-O 3.41Å; C370-E373 WeakPolarHBondContact CB-OE2 3.44Å; C370-E373 PolarHBondContact N-OE2 3.31Å; C370-E373 VanDerWaalsContact N-OE2 3.08Å; C370-E373 PolarHBondContact O-N 3.1Å; N371-E373 PolarHBondContact O-N 2.96Å; E373-K379 IonicContact OE1-NZ 3.84Å; E373-K379 PolarHBondContact OE1-NZ 3.09Å; E373-K379 VanDerWaalsContact OE2-CE 3.29Å; E373-K379 WeakPolarHBondContact OE2-CE 3.41Å; E373-K379 IonicContact OE2-NZ 3.83Å; E373-K379 PolarHBondContact OE2-NZ 3.42Å
374N85.3Confident89.8Confident144 Ų14469.9 Ų69.977%0.7736%0.355SS*.SBendtrans-92-28.8176.8-72-38.2000112.9K369K369-N374 WeakPolarHBondContact CE-O 3.48Å; K369-N374 PolarHBondContact NZ-O 3.46Å
375E90.3Very high89.1Confident162 Ų16269.4 Ų69.476%0.75735%0.352SS*.SBendtrans-117.9155.3-172.9-64.6-173.6172.800112.1
376F92.9Very high88.3Confident73 Ų7369.3 Ų69.332%0.3236%0.356SS..  trans-79.2131.4173.4-75.2-91.5000109.9F367 S368 K369 G392 Q394F367-F376 HydrophobicContact CB-CB 4.25Å; F367-F376 HydrophobicContact CB-CD1 4.42Å; S368-F376 WeakPolarHBondContact O-CA 3.42Å; K369-F376 HydrophobicContact CB-CD1 3.74Å; K369-F376 HydrophobicContact CB-CD2 4.34Å; K369-F376 HydrophobicContact CB-CE1 3.68Å; K369-F376 HydrophobicContact CB-CE2 4.28Å; K369-F376 HydrophobicContact CB-CG 4.08Å; K369-F376 HydrophobicContact CB-CZ 3.96Å; K369-F376 HydrophobicContact CD-CD2 4.46Å; K369-F376 HydrophobicContact CD-CE2 4.1Å; K369-F376 HydrophobicContact CD-CZ 4.3Å; F376-G392 WeakPolarHBondContact CE1-O 3.26Å; F376-Q394 HydrophobicContact CD1-CB 3.85Å; F376-Q394 HydrophobicContact CD1-CG 4.04Å; F376-Q394 HydrophobicContact CE1-CB 3.95Å; F376-Q394 HydrophobicContact CE1-CG 3.82Å; F376-Q394 HydrophobicContact CE2-CG 4.47Å; F376-Q394 HydrophobicContact CG-CB 4.48Å; F376-Q394 HydrophobicContact CG-CG 4.44Å; F376-Q394 HydrophobicContact CZ-CG 4.06Å
377S93.6Very high87.2Confident44 Ų4472.1 Ų72.131%0.30837%0.373SS..BIsolated β-bridgetrans-121.1154.117558.90000110.9F367 S368 K379F367-S377 CarbonylContact C-O 3.4Å; F367-S377 VanDerWaalsContact CA-O 3.25Å; F367-S377 WeakPolarHBondContact CA-O 3.34Å; S368-S377 PolarHBondContact N-O 3.46Å; S368-S377 PolarHBondContact O-N 3.1Å; S377-K379 VanDerWaalsContact C-N 3.32Å; S377-K379 PolarHBondContact O-N 3.01Å; S377-K379 VanDerWaalsContact OG-CD 3.3Å; S377-K379 WeakPolarHBondContact OG-CD 3.48Å; S377-K379 WeakPolarHBondContact OG-CE 3.25Å
378K93.1Very high86.3Confident145 Ų14571.5 Ų71.563%0.6338%0.38SS*.SBendtrans-74.785.1179.8-173.7178.2177.8169.60110F367F367-K378 HydrophobicContact CD1-CB 4.04Å; F367-K378 HydrophobicContact CE1-CB 3.89Å; F367-K378 HydrophobicContact CE1-CG 4.37Å
379K92.2Very high85.9Confident55 Ų5572 Ų7224%0.23939%0.385CS..  trans-153.2155.6176.769.4-171.8178.2171.60110.7S368 C370 E373 S377S368-K379 WeakPolarHBondContact OG-CE 3.11Å; S368-K379 WeakPolarHBondContact OG-CG 3.32Å; S368-K379 PolarHBondContact OG-O 3.41Å; C370-K379 WeakPolarHBondContact SG-CE 3.44Å; C370-K379 PolarHBondContact SG-NZ 3.46Å; E373-K379 IonicContact OE1-NZ 3.84Å; E373-K379 PolarHBondContact OE1-NZ 3.09Å; E373-K379 VanDerWaalsContact OE2-CE 3.29Å; E373-K379 WeakPolarHBondContact OE2-CE 3.41Å; E373-K379 IonicContact OE2-NZ 3.83Å; E373-K379 PolarHBondContact OE2-NZ 3.42Å; S377-K379 VanDerWaalsContact C-N 3.32Å; S377-K379 PolarHBondContact O-N 3.01Å; S377-K379 VanDerWaalsContact OG-CD 3.3Å; S377-K379 WeakPolarHBondContact OG-CD 3.48Å; S377-K379 WeakPolarHBondContact OG-CE 3.25Å
380T89.8Confident85.7Confident57 Ų5774.3 Ų74.335%0.3540%0.395SS..SBendtrans-106.9-13.7179.349.10000113E352 L353 V366E352-T380 WeakPolarHBondContact CA-O 3.33Å; L353-T380 PolarHBondContact N-O 3.18Å; L353-T380 WeakPolarHBondContact O-CB 3.34Å; V366-T380 HydrophobicContact CB-CG2 3.94Å; V366-T380 HydrophobicContact CG1-CG2 4.16Å; V366-T380 HydrophobicContact CG2-CG2 4.34Å
381V90.8Very high85.8Confident40 Ų4073.7 Ų73.724%0.24239%0.391CS..EExtended strand (participates in β ladder)trans-113.9132.2-173.8-171.40000110.2K350 E352K350-V381 HydrophobicContact CG-CG1 4.26Å; E352-V381 HydrophobicContact CB-CG2 4.32Å; E352-V381 HydrophobicContact CG-CG2 3.83Å
382C89.8Confident86.5Confident1 Ų171.7 Ų71.71%0.00738%0.384CS..EExtended strand (participates in β ladder)trans-113.8115.5165.7-700000108.9A351 C370 I391A351-C382 HydrophobicContact CB-CB 4.5Å; A351-C382 PolarHBondContact N-O 3.24Å; A351-C382 PolarHBondContact O-N 3.5Å; C370-C382 VanDerWaalsContact CA-SG 3.54Å; C370-C382 HydrophobicContact CB-CB 3.79Å; C370-C382 WeakPolarHBondContact CB-SG 3.43Å; C370-C382 WeakPolarHBondContact SG-CA 3.37Å; C370-C382 WeakPolarHBondContact SG-CB 3.31Å; C370-C382 CovalentContact SG-SG 2.02Å; C370-C382 PolarHBondContact SG-SG 3.02Å; C382-I391 HydrophobicContact CB-CD1 3.76Å
383N84.9Confident87.3Confident111 Ų11164.1 Ų64.159%0.59434%0.344SS*.SBendtrans-86.2156.9169.3-60.4-30.8000109.1H385N383-H385 VanDerWaalsContact C-N 3.28Å; N383-H385 PolarHBondContact O-N 3.26Å
384D81.1Confident87.8Confident133 Ų13363.4 Ų63.471%0.71134%0.34SS*.SBendtrans5832.9175.8-53.7-49.6000115.1N349 P386N349-D384 PolarHBondContact O-N 2.97Å; N349-D384 VanDerWaalsContact O-N 3.16Å; D384-P386 VanDerWaalsContact O-CD 3.25Å; D384-P386 WeakPolarHBondContact O-CD 3.06Å
385H80.7Confident88.3Confident3 Ų356.5 Ų56.51%0.01430%0.304CS..  trans-71.2111.6173.4178.567.3000111S90 N349 N383 G389 I391S90-H385 WeakPolarHBondContact CB-NE2 3.41Å; S90-H385 PolarHBondContact OG-NE2 3.11Å; N349-H385 VanDerWaalsContact CA-O 3.23Å; N349-H385 WeakPolarHBondContact CA-O 3.32Å; N349-H385 WeakPolarHBondContact O-CB 3.3Å; N349-H385 PolarHBondContact O-N 3.46Å; N349-H385 PolarHBondContact OD1-O 2.99Å; N349-H385 VanDerWaalsContact OD1-O 3.11Å; N383-H385 VanDerWaalsContact C-N 3.28Å; N383-H385 PolarHBondContact O-N 3.26Å; H385-G389 PolarHBondContact CE1-O 2.74Å; H385-G389 VanDerWaalsContact CE1-O 3.26Å; H385-G389 PolarHBondContact NE2-O 3.47Å; H385-I391 HydrophobicContact CB-CD1 4.28Å; H385-I391 WeakPolarHBondContact ND1-CD1 3.45Å; H385-I391 WeakPolarHBondContact ND1-CG1 3.34Å
386P78.3Confident88.5Confident55 Ų5549.5 Ų49.536%0.35727%0.272SS..  trans-68.8147.4-179.929.1-34.1000111S90 N371 D384 G388 G389S90-P386 PolarHBondContact OG-O 3.03Å; N371-P386 VanDerWaalsContact ND2-CD 3.29Å; N371-P386 WeakPolarHBondContact ND2-CD 3.46Å; N371-P386 WeakPolarHBondContact ND2-CG 3.08Å; D384-P386 VanDerWaalsContact O-CD 3.25Å; D384-P386 WeakPolarHBondContact O-CD 3.06Å; P386-G388 PolarHBondContact O-N 3.13Å; P386-G389 WeakPolarHBondContact O-CA 3.23Å; P386-G389 PolarHBondContact O-N 2.78Å
387V75Confident88.6Confident72 Ų7246 Ų4644%0.43626%0.257SS..THydrogen-bonded Turntrans-55.4123.8172.9-176.70000110.4S92 V348S92-V387 VanDerWaalsContact CA-CG1 3.44Å; V348-V387 HydrophobicContact CG1-CG2 3.67Å
388G76.4Confident88.6Confident34 Ų3447 Ų4735%0.35126%0.256SS..THydrogen-bonded Turntrans90.8-7.5-17400000114.9S90 P386S90-G388 VanDerWaalsContact O-CA 3.28Å; S90-G388 WeakPolarHBondContact O-CA 3.43Å; S90-G388 PolarHBondContact OG-N 2.96Å; P386-G388 PolarHBondContact O-N 3.13Å
389G84.8Confident88.6Confident10 Ų1040.1 Ų40.110%0.10323%0.226CC..  trans-66167.7179.800000113.2Q89 S90 H385 P386Q89-G389 WeakPolarHBondContact CA-O 3.33Å; S90-G389 PolarHBondContact N-O 3.23Å; S90-G389 PolarHBondContact OG-N 2.85Å; H385-G389 PolarHBondContact CE1-O 2.74Å; H385-G389 VanDerWaalsContact CE1-O 3.26Å; H385-G389 PolarHBondContact NE2-O 3.47Å; P386-G389 WeakPolarHBondContact O-CA 3.23Å; P386-G389 PolarHBondContact O-N 2.78Å
390K88.7Confident88.5Confident122 Ų12243 Ų4353%0.5324%0.238SC..EExtended strand (participates in β ladder)trans-119.4131.5176.6-67.4-178177.8-177.20110.7F88 Q89F88-K390 CarbonylContact O-C 3.6Å; F88-K390 WeakPolarHBondContact O-CA 3.41Å; Q89-K390 HydrophobicContact CB-CG 4.22Å; Q89-K390 VanDerWaalsContact CD-CE 3.44Å; Q89-K390 HydrophobicContact CG-CG 3.99Å
391I91.5Very high88.5Confident0 Ų046.5 Ų46.50%025%0.245CC..EExtended strand (participates in β ladder)trans-111.9125.4171.5-61.5167.6000108.2T87 F88 A351 C382 H385 Y393T87-I391 WeakPolarHBondContact CA-O 3.45Å; F88-I391 HydrophobicContact CB-CB 4.4Å; F88-I391 HydrophobicContact CD1-CD1 4.16Å; F88-I391 PolarHBondContact N-O 2.84Å; F88-I391 PolarHBondContact O-N 3.5Å; A351-I391 HydrophobicContact CB-CD1 3.37Å; C382-I391 HydrophobicContact CB-CD1 3.76Å; H385-I391 HydrophobicContact CB-CD1 4.28Å; H385-I391 WeakPolarHBondContact ND1-CD1 3.45Å; H385-I391 WeakPolarHBondContact ND1-CG1 3.34Å; I391-Y393 HydrophobicContact CB-CE2 4.11Å; I391-Y393 HydrophobicContact CG2-CD1 4.37Å; I391-Y393 HydrophobicContact CG2-CD2 4.08Å; I391-Y393 HydrophobicContact CG2-CE1 3.89Å; I391-Y393 HydrophobicContact CG2-CE2 3.58Å; I391-Y393 HydrophobicContact CG2-CG 4.46Å; I391-Y393 VanDerWaalsContact CG2-CZ 3.46Å
392G93.8Very high88.4Confident18 Ų1848 Ų4819%0.18626%0.257CS..EExtended strand (participates in β ladder)trans-86.5131.6170.300000110S368 K369 F376S368-G392 CarbonylContact C-O 3.56Å; S368-G392 WeakPolarHBondContact CA-O 3.17Å; K369-G392 PolarHBondContact N-O 2.92Å; K369-G392 PolarHBondContact O-N 2.86Å; K369-G392 VanDerWaalsContact O-N 3.13Å; F376-G392 WeakPolarHBondContact CE1-O 3.26Å
393Y95.4Very high88.5Confident1 Ų149 Ų490%0.00426%0.261CS..EExtended strand (participates in β ladder)trans-117.2138171.6-68.6-72000110.7N85 F86 F88 L353 V366 F367 I391 M413N85-Y393 CarbonylContact C-O 3.59Å; N85-Y393 VanDerWaalsContact CA-O 3.31Å; N85-Y393 WeakPolarHBondContact CA-O 3.41Å; F86-Y393 PolarHBondContact N-O 3.41Å; F86-Y393 PolarHBondContact O-N 2.84Å; F88-Y393 HydrophobicContact CB-CD2 4.24Å; F88-Y393 HydrophobicContact CB-CE2 3.71Å; L353-Y393 HydrophobicContact CB-CD1 4.39Å; L353-Y393 HydrophobicContact CB-CE1 3.8Å; L353-Y393 HydrophobicContact CB-CE2 4.46Å; L353-Y393 HydrophobicContact CD2-CD1 3.74Å; L353-Y393 HydrophobicContact CD2-CD2 4.22Å; L353-Y393 HydrophobicContact CD2-CE1 4.02Å; L353-Y393 HydrophobicContact CD2-CE2 4.46Å; L353-Y393 HydrophobicContact CD2-CG 3.85Å; V366-Y393 HydrophobicContact CG1-CD1 4.16Å; F367-Y393 CarbonylContact O-C 3.56Å; F367-Y393 WeakPolarHBondContact O-CA 3.48Å; I391-Y393 HydrophobicContact CB-CE2 4.11Å; I391-Y393 HydrophobicContact CG2-CD1 4.37Å; I391-Y393 HydrophobicContact CG2-CD2 4.08Å; I391-Y393 HydrophobicContact CG2-CE1 3.89Å; I391-Y393 HydrophobicContact CG2-CE2 3.58Å; I391-Y393 HydrophobicContact CG2-CG 4.46Å; I391-Y393 VanDerWaalsContact CG2-CZ 3.46Å; Y393-M413 HydrophobicContact CE2-SD 4.31Å
394Q95.1Very high88.8Confident51 Ų5152.9 Ų52.924%0.23828%0.275CS..EExtended strand (participates in β ladder)trans-121.4113.9176-102.7-175.316.200108.4M83 N85 F367 F376M83-Q394 HydrophobicContact CE-CB 3.59Å; M83-Q394 HydrophobicContact CE-CG 4.02Å; N85-Q394 WeakPolarHBondContact OD1-CG 3.42Å; F367-Q394 HydrophobicContact CB-CB 3.88Å; F367-Q394 PolarHBondContact N-O 2.88Å; F367-Q394 PolarHBondContact O-N 2.91Å; F376-Q394 HydrophobicContact CD1-CB 3.85Å; F376-Q394 HydrophobicContact CD1-CG 4.04Å; F376-Q394 HydrophobicContact CE1-CB 3.95Å; F376-Q394 HydrophobicContact CE1-CG 3.82Å; F376-Q394 HydrophobicContact CE2-CG 4.47Å; F376-Q394 HydrophobicContact CG-CB 4.48Å; F376-Q394 HydrophobicContact CG-CG 4.44Å; F376-Q394 HydrophobicContact CZ-CG 4.06Å
395I96Very high89.3Confident0 Ų049.1 Ų49.10%027%0.269CS..EExtended strand (participates in β ladder)trans-103.6109.5-176.1-49.3-60.9000108M83 V84 F86 L353 V364 V366 I397 L411M83-I395 WeakPolarHBondContact CA-O 3.32Å; V84-I395 PolarHBondContact N-O 2.83Å; V84-I395 PolarHBondContact O-N 2.84Å; F86-I395 HydrophobicContact CD2-CG1 3.59Å; F86-I395 HydrophobicContact CE2-CB 4.41Å; F86-I395 HydrophobicContact CE2-CG1 3.84Å; L353-I395 HydrophobicContact CD2-CD1 3.98Å; V364-I395 HydrophobicContact CG1-CG2 3.69Å; V366-I395 HydrophobicContact CB-CD1 4.35Å; V366-I395 HydrophobicContact CG1-CD1 4.01Å; V366-I395 HydrophobicContact CG2-CD1 3.97Å; I395-I397 HydrophobicContact CG2-CD1 4.45Å; I395-I397 HydrophobicContact CG2-CG1 4.09Å; I395-L411 HydrophobicContact CD1-CD1 4.09Å; I395-L411 HydrophobicContact CD1-CD2 3.93Å; I395-L411 HydrophobicContact CG1-CD1 3.75Å; I395-L411 HydrophobicContact CG1-CD2 4.25Å; I395-L411 HydrophobicContact CG2-CD2 4.38Å
396S95.3Very high89.9Confident14 Ų1452.3 Ų52.310%0.09829%0.288CS..EExtended strand (participates in β ladder)trans-85.3123.7174.7-165.40000109.8M82 M83 V364 Q365M82-S396 CarbonylContact O-C 3.56Å; M82-S396 WeakPolarHBondContact O-CA 3.38Å; M83-S396 WeakPolarHBondContact SD-CA 3.31Å; M83-S396 WeakPolarHBondContact SD-CB 3.15Å; M83-S396 PolarHBondContact SD-OG 3.4Å; M83-S396 VanDerWaalsContact SD-OG 3.34Å; V364-S396 CarbonylContact C-O 3.55Å; V364-S396 VanDerWaalsContact CA-O 3.26Å; V364-S396 WeakPolarHBondContact CA-O 3.47Å; Q365-S396 PolarHBondContact N-O 3.44Å; Q365-S396 PolarHBondContact O-N 2.78Å
397I94.9Very high90.7Very high0 Ų052.2 Ų52.20%028%0.282CS..EExtended strand (participates in β ladder)trans-123.4130-176.1-55.7144000108.4V74 V76 T81 M82 V84 I395 L422 V424V74-I397 HydrophobicContact CG2-CD1 4.23Å; V76-I397 HydrophobicContact CG2-CG2 4.21Å; T81-I397 CarbonylContact C-O 3.54Å; T81-I397 WeakPolarHBondContact CA-O 3.41Å; M82-I397 PolarHBondContact N-O 3.13Å; M82-I397 PolarHBondContact O-N 3.03Å; V84-I397 HydrophobicContact CB-CD1 4.32Å; V84-I397 HydrophobicContact CG2-CD1 3.62Å; I395-I397 HydrophobicContact CG2-CD1 4.45Å; I395-I397 HydrophobicContact CG2-CG1 4.09Å; I397-L422 HydrophobicContact CD1-CD2 3.18Å; I397-L422 HydrophobicContact CD1-CG 4.18Å; I397-L422 HydrophobicContact CG1-CD2 4.18Å; I397-V424 HydrophobicContact CG2-CG1 4.02Å; I397-V424 HydrophobicContact CG2-CG2 3.99Å
398K93.3Very high91.6Very high65 Ų6554.8 Ų54.828%0.28329%0.287SS..EExtended strand (participates in β ladder)trans-132.9120.7175.9174.9176.5162.8-147.20110.1G80 T81 E363G80-K398 WeakPolarHBondContact O-CA 3.4Å; T81-K398 HydrophobicContact CG2-CB 4.13Å; T81-K398 HydrophobicContact CG2-CD 4.03Å; T81-K398 HydrophobicContact CG2-CG 4.43Å; E363-K398 HydrophobicContact CB-CB 4.25Å; E363-K398 PolarHBondContact N-O 2.91Å; E363-K398 PolarHBondContact O-N 3.48Å; E363-K398 WeakPolarHBondContact OE2-CD 3.08Å; E363-K398 IonicContact OE2-NZ 3.17Å; E363-K398 PolarHBondContact OE2-NZ 2.95Å
399A92.6Very high92.5Very high0 Ų053.2 Ų53.20%027%0.271CS..EExtended strand (participates in β ladder)trans-79.4125.2172.700000109.5V76 P78 G79 L362 F403 T426V76-A399 HydrophobicContact CG1-CB 4.36Å; P78-A399 CarbonylContact C-O 3.56Å; P78-A399 WeakPolarHBondContact CA-O 3.24Å; G79-A399 PolarHBondContact N-O 2.87Å; L362-A399 HydrophobicContact CD2-CB 4.4Å; A399-F403 HydrophobicContact CB-CE1 4.41Å; A399-T426 HydrophobicContact CB-CG2 3.95Å
400K91.4Very high92.9Very high115 Ų11554.5 Ų54.550%0.528%0.277SS..SBendtrans-72.1-32.7-179.7-65.4-180178.4178.40112.4A359 Y361 L362A359-K400 WeakPolarHBondContact O-CE 3.31Å; A359-K400 PolarHBondContact O-NZ 2.77Å; Y361-K400 PolarHBondContact O-N 2.9Å; L362-K400 WeakPolarHBondContact O-CE 3.06Å
401R88.3Confident93.1Very high132 Ų13248.7 Ų48.750%0.49825%0.252SS..SBendtrans-157.5168.2-177.655.8-177.9165.5177.3-2.7110.2Y361Y361-R401 HydrophobicContact CD1-CG 4.28Å
402C89.2Confident93.2Very high72 Ų7250.5 Ų50.549%0.48626%0.26SS..  trans-62.9142.6170.3-64.40000111.2C428C402-C428 VanDerWaalsContact CA-SG 3.52Å; C402-C428 HydrophobicContact CB-CB 3.95Å; C402-C428 WeakPolarHBondContact CB-SG 3.4Å; C402-C428 WeakPolarHBondContact SG-CB 3.45Å; C402-C428 CovalentContact SG-SG 2.03Å; C402-C428 PolarHBondContact SG-SG 3Å
403F92.7Very high93Very high21 Ų2149.7 Ų49.79%0.09225%0.251CS..  trans-144.8153.7171.157.4-104.7000110.8Y361 L362 A399 K407 V424 T426Y361-F403 HydrophobicContact CD1-CB 3.74Å; Y361-F403 AromaticContact CD1-CD1 3.9Å; Y361-F403 HydrophobicContact CD1-CD1 3.9Å; Y361-F403 HydrophobicContact CD1-CG 4.15Å; Y361-F403 HydrophobicContact CE1-CB 3.97Å; Y361-F403 HydrophobicContact CG-CD1 4.24Å; L362-F403 HydrophobicContact CD2-CE1 3.77Å; L362-F403 HydrophobicContact CD2-CZ 4.09Å; A399-F403 HydrophobicContact CB-CE1 4.41Å; F403-K407 HydrophobicContact CD2-CG 3.79Å; F403-K407 HydrophobicContact CE1-CG 4.19Å; F403-K407 HydrophobicContact CE2-CB 3.99Å; F403-K407 HydrophobicContact CE2-CG 3.45Å; F403-K407 VanDerWaalsContact CE2-CG 3.45Å; F403-K407 HydrophobicContact CG-CG 4.32Å; F403-K407 HydrophobicContact CZ-CB 3.95Å; F403-K407 HydrophobicContact CZ-CG 3.66Å; F403-V424 VanDerWaalsContact CE2-O 3.3Å; F403-V424 WeakPolarHBondContact CE2-O 3.04Å; F403-V424 HydrophobicContact CZ-CG1 4.19Å; F403-V424 WeakPolarHBondContact CZ-O 3.21Å; F403-T426 HydrophobicContact CD1-CG2 3.28Å; F403-T426 HydrophobicContact CD2-CG2 4.08Å; F403-T426 HydrophobicContact CE1-CG2 3.19Å; F403-T426 HydrophobicContact CE2-CG2 3.97Å; F403-T426 HydrophobicContact CG-CG2 3.76Å; F403-T426 HydrophobicContact CZ-CG2 3.55Å; F403-T426 PolarHBondContact N-OG1 2.8Å; F403-T426 VanDerWaalsContact N-OG1 3.11Å; F403-T426 PolarHBondContact O-OG1 3.46Å
404E90.5Very high92.6Very high192 Ų19250.8 Ų50.890%0.89726%0.258SS*.SBendtrans-85.1147.8175.7-63.8-175.9178.500111.1
405G91.6Very high91.9Very high55 Ų5548.5 Ų48.557%0.56725%0.247SC*.SBendtrans77.7-162.6178.400000114.9
406V92.8Very high91.4Very high70 Ų7048.8 Ų48.842%0.42425%0.249SC..  trans-110.7124-178.7-177.80000109Q425V406-Q425 HydrophobicContact CB-CG 4.39Å; V406-Q425 HydrophobicContact CG2-CG 3.63Å; V406-Q425 VanDerWaalsContact CG2-NE2 3.25Å
407K94.8Very high90.9Very high53 Ų5351 Ų5123%0.2326%0.257CS..EExtended strand (participates in β ladder)trans-93.1139.6168.2-67.2-70.5-175.9166.60109.2D358 L362 F403 V424D358-K407 HydrophobicContact CB-CD 4.43Å; D358-K407 IonicContact OD2-NZ 2.58Å; D358-K407 PolarHBondContact OD2-NZ 3.37Å; L362-K407 HydrophobicContact CD1-CB 3.98Å; F403-K407 HydrophobicContact CD2-CG 3.79Å; F403-K407 HydrophobicContact CE1-CG 4.19Å; F403-K407 HydrophobicContact CE2-CB 3.99Å; F403-K407 HydrophobicContact CE2-CG 3.45Å; F403-K407 VanDerWaalsContact CE2-CG 3.45Å; F403-K407 HydrophobicContact CG-CG 4.32Å; F403-K407 HydrophobicContact CZ-CB 3.95Å; F403-K407 HydrophobicContact CZ-CG 3.66Å; K407-V424 PolarHBondContact N-O 3.22Å; K407-V424 PolarHBondContact O-N 3.44Å
408K94.3Very high90.5Very high126 Ų12651.4 Ų51.455%0.54826%0.26SS..EExtended strand (participates in β ladder)trans-97.3133.4-179.5-63.8-176-178.3-175.40110.1V421K408-V421 HydrophobicContact CB-CG1 4.32Å; K408-V421 HydrophobicContact CD-CG1 4.23Å; K408-V421 HydrophobicContact CG-CG1 4.26Å
409V95.4Very high90.3Very high0 Ų052.2 Ų52.20%027%0.265CS..EExtended strand (participates in β ladder)trans-109.2113.5164178.40000106.5T356 L362 V364 L411 L422 V424T356-V409 WeakPolarHBondContact O-CA 3.48Å; L362-V409 HydrophobicContact CD1-CG2 3.72Å; V364-V409 HydrophobicContact CG1-CG1 4.32Å; V364-V409 HydrophobicContact CG2-CG1 4.3Å; V364-V409 HydrophobicContact CG2-CG2 4.07Å; V409-L411 HydrophobicContact CG1-CD2 4.14Å; V409-L422 HydrophobicContact CB-CB 4.2Å; V409-L422 PolarHBondContact N-O 3.1Å; V409-L422 PolarHBondContact O-N 3.24Å; V409-V424 HydrophobicContact CG2-CG2 3.82Å
410T93.6Very high90.3Very high38 Ų3852.2 Ų52.223%0.23327%0.265CS..EExtended strand (participates in β ladder)trans-97.6120.3179.6-57.10000109A355 T356A355-T410 CarbonylContact C-O 3.5Å; A355-T410 WeakPolarHBondContact CA-O 3.46Å; T356-T410 PolarHBondContact N-O 2.95Å; T356-T410 PolarHBondContact O-N 3.19Å
411L93.9Very high90.4Very high0 Ų047.4 Ų47.40%025%0.245CC..EExtended strand (participates in β ladder)trans-102.3108.5175.8-56.1175.2000107.4L67 F86 L353 A355 I395 V409 Q419 A420L67-L411 HydrophobicContact CD2-CB 4.48Å; F86-L411 HydrophobicContact CD1-CD1 4.04Å; F86-L411 HydrophobicContact CD2-CD1 3.56Å; F86-L411 HydrophobicContact CE1-CD1 3.92Å; F86-L411 HydrophobicContact CE2-CD1 3.42Å; F86-L411 VanDerWaalsContact CE2-CD1 3.42Å; F86-L411 HydrophobicContact CG-CD1 3.88Å; F86-L411 HydrophobicContact CZ-CD1 3.62Å; L353-L411 HydrophobicContact CD1-CB 4.14Å; L353-L411 HydrophobicContact CD2-CD2 4.42Å; A355-L411 HydrophobicContact CB-CD2 3.8Å; I395-L411 HydrophobicContact CD1-CD1 4.09Å; I395-L411 HydrophobicContact CD1-CD2 3.93Å; I395-L411 HydrophobicContact CG1-CD1 3.75Å; I395-L411 HydrophobicContact CG1-CD2 4.25Å; I395-L411 HydrophobicContact CG2-CD2 4.38Å; V409-L411 HydrophobicContact CG1-CD2 4.14Å; L411-Q419 CarbonylContact O-C 3.55Å; L411-Q419 WeakPolarHBondContact O-CA 3.16Å; L411-A420 HydrophobicContact CB-CB 4.38Å; L411-A420 PolarHBondContact N-O 3.02Å; L411-A420 PolarHBondContact O-N 2.91Å
412K91.7Very high90.6Very high38 Ų3841.1 Ų41.117%0.16522%0.221CC..EExtended strand (participates in β ladder)trans-114.5133.5-177.8-169.4-178.8-175.5-168.90109.7T296 D299 M354 Q419T296-K412 PolarHBondContact O-NZ 3.24Å; D299-K412 WeakPolarHBondContact OD1-CE 3.5Å; D299-K412 IonicContact OD1-NZ 2.74Å; D299-K412 PolarHBondContact OD1-NZ 3.49Å; D299-K412 VanDerWaalsContact OD2-CE 3.25Å; D299-K412 WeakPolarHBondContact OD2-CE 3.29Å; D299-K412 IonicContact OD2-NZ 3.91Å; D299-K412 PolarHBondContact OD2-NZ 3.15Å; M354-K412 PolarHBondContact N-O 3.47Å; M354-K412 PolarHBondContact O-N 3.15Å; K412-Q419 HydrophobicContact CB-CB 4.43Å; K412-Q419 HydrophobicContact CG-CB 4.4Å
413M90Very high90.9Very high1 Ų137.7 Ų37.71%0.00520%0.198CC..EExtended strand (participates in β ladder)trans-75.2126.6168.9-65.1-56.5-55.900108.8L67 F88 A351 E352 L353 Y393 A415 L416 D418L67-M413 HydrophobicContact CD2-CG 4.48Å; F88-M413 HydrophobicContact CB-SD 4.46Å; F88-M413 HydrophobicContact CD1-CE 4.11Å; F88-M413 HydrophobicContact CD2-CE 3.94Å; F88-M413 HydrophobicContact CD2-CG 3.72Å; F88-M413 HydrophobicContact CD2-SD 3.77Å; F88-M413 HydrophobicContact CE1-CE 4.15Å; F88-M413 HydrophobicContact CE2-CE 3.98Å; F88-M413 HydrophobicContact CE2-CG 3.72Å; F88-M413 HydrophobicContact CE2-SD 4.19Å; F88-M413 HydrophobicContact CG-CE 4Å; F88-M413 HydrophobicContact CG-SD 4.1Å; F88-M413 HydrophobicContact CZ-CE 4.08Å; A351-M413 HydrophobicContact CB-CE 4.05Å; E352-M413 WeakPolarHBondContact O-CA 3.46Å; L353-M413 HydrophobicContact CB-SD 4.31Å; L353-M413 HydrophobicContact CD1-CG 4.44Å; L353-M413 HydrophobicContact CD1-SD 3.42Å; L353-M413 WeakPolarHBondContact CD1-SD 3.14Å; L353-M413 HydrophobicContact CG-SD 4.49Å; Y393-M413 HydrophobicContact CE2-SD 4.31Å; M413-A415 PolarHBondContact O-N 2.79Å; M413-L416 HydrophobicContact CB-CB 3.88Å; M413-L416 HydrophobicContact CB-CD1 4.12Å; M413-L416 PolarHBondContact O-N 3.26Å; M413-D418 HydrophobicContact CB-CB 4.42Å; M413-D418 HydrophobicContact CG-CB 4.24Å; M413-D418 PolarHBondContact N-O 3.23Å
414V86.8Confident91Very high24 Ų2436.7 Ų36.715%0.14519%0.193CC..THydrogen-bonded Turntrans-65.2135.9-179.5177.60000109.9P322 E352 M354 L416P322-V414 HydrophobicContact CB-CG1 4.03Å; E352-V414 HydrophobicContact CB-CB 4.13Å; E352-V414 HydrophobicContact CB-CG2 4.12Å; E352-V414 HydrophobicContact CG-CB 4.28Å; E352-V414 HydrophobicContact CG-CG2 3.75Å; E352-V414 PolarHBondContact O-N 2.99Å; M354-V414 HydrophobicContact CB-CG2 4.08Å; V414-L416 PolarHBondContact O-N 3.24Å
415A81.4Confident91.2Very high3 Ų330.4 Ų30.43%0.02516%0.164CC..THydrogen-bonded Turntrans59.823.4-17700000115S301 M413S301-A415 VanDerWaalsContact OG-CB 3.31Å; S301-A415 WeakPolarHBondContact OG-CB 3.37Å; M413-A415 PolarHBondContact O-N 2.79Å
416L85.4Confident91.1Very high6 Ų628.8 Ų28.83%0.03114%0.143CC..SBendtrans-137.1146.8170.7-70.9175.2000108.8F88 Y94 M413 V414 D418F88-L416 HydrophobicContact CE2-CD1 3.99Å; F88-L416 HydrophobicContact CZ-CD1 3.78Å; Y94-L416 HydrophobicContact CE1-CD2 4.08Å; M413-L416 HydrophobicContact CB-CB 3.88Å; M413-L416 HydrophobicContact CB-CD1 4.12Å; M413-L416 PolarHBondContact O-N 3.26Å; V414-L416 PolarHBondContact O-N 3.24Å; L416-D418 HydrophobicContact CB-CB 4.44Å; L416-D418 PolarHBondContact O-N 2.58Å
417E84.5Confident90.9Very high59 Ų5926.2 Ų26.228%0.27613%0.129SC..SBendtrans-75.7-10.9176-63.9-177173.800112.4G227 K230 D299 Q419G227-E417 PolarHBondContact N-OE2 2.68Å; K230-E417 VanDerWaalsContact CE-OE1 3.23Å; K230-E417 WeakPolarHBondContact CE-OE1 3.41Å; K230-E417 IonicContact NZ-OE1 3.69Å; K230-E417 PolarHBondContact NZ-OE1 3.44Å; D299-E417 HydrophobicContact CB-CG 4.34Å; E417-Q419 PolarHBondContact O-N 2.82Å
418D86.6Confident90.4Very high10 Ų1025.8 Ų25.85%0.05313%0.133CC..  trans-59.8118.2177.1-73.3-88.6000111.5Q66 M413 L416Q66-D418 WeakPolarHBondContact CB-OD1 3.34Å; Q66-D418 PolarHBondContact N-OD1 3.09Å; Q66-D418 PolarHBondContact NE2-OD2 3.08Å; M413-D418 HydrophobicContact CB-CB 4.42Å; M413-D418 HydrophobicContact CG-CB 4.24Å; M413-D418 PolarHBondContact N-O 3.23Å; L416-D418 HydrophobicContact CB-CB 4.44Å; L416-D418 PolarHBondContact O-N 2.58Å
419Q89.8Confident89.7Confident82 Ų8222.8 Ų22.838%0.38313%0.127SC..EExtended strand (participates in β ladder)trans-137.7154.7175.663.1179.3-38.300111.8L411 K412 E417L411-Q419 CarbonylContact O-C 3.55Å; L411-Q419 WeakPolarHBondContact O-CA 3.16Å; K412-Q419 HydrophobicContact CB-CB 4.43Å; K412-Q419 HydrophobicContact CG-CB 4.4Å; E417-Q419 PolarHBondContact O-N 2.82Å
420A91.7Very high88.8Confident0 Ų024 Ų240%014%0.136CC..EExtended strand (participates in β ladder)trans-126.5140.2170.600000110L67 P69 R70 F86 L411L67-A420 HydrophobicContact CD2-CB 3.56Å; L67-A420 HydrophobicContact CG-CB 4.01Å; P69-A420 VanDerWaalsContact O-CB 3.3Å; P69-A420 WeakPolarHBondContact O-CB 3.3Å; R70-A420 CarbonylContact O-C 3.04Å; R70-A420 VanDerWaalsContact O-CA 3.24Å; R70-A420 WeakPolarHBondContact O-CA 3.29Å; F86-A420 HydrophobicContact CD1-CB 3.84Å; F86-A420 HydrophobicContact CE1-CB 3.69Å; L411-A420 HydrophobicContact CB-CB 4.38Å; L411-A420 PolarHBondContact N-O 3.02Å; L411-A420 PolarHBondContact O-N 2.91Å
421V93.1Very high87.8Confident13 Ų1325.1 Ų25.18%0.07914%0.144CC..EExtended strand (participates in β ladder)trans-112.5124.3-179.3-177.90000109.6V54 L56 R70 S71 Q72 K408V54-V421 HydrophobicContact CB-CG1 4.28Å; V54-V421 HydrophobicContact CG1-CG1 4.46Å; V54-V421 HydrophobicContact CG2-CG1 4.27Å; L56-V421 HydrophobicContact CD2-CB 4.07Å; L56-V421 HydrophobicContact CD2-CG2 3.82Å; R70-V421 PolarHBondContact O-N 3.45Å; S71-V421 VanDerWaalsContact CA-O 3.3Å; S71-V421 WeakPolarHBondContact CA-O 3.3Å; Q72-V421 PolarHBondContact N-O 3.39Å; Q72-V421 VanDerWaalsContact N-O 3.1Å; K408-V421 HydrophobicContact CB-CG1 4.32Å; K408-V421 HydrophobicContact CD-CG1 4.23Å; K408-V421 HydrophobicContact CG-CG1 4.26Å
422L94Very high87Confident0 Ų026.4 Ų26.40%015%0.152CC..EExtended strand (participates in β ladder)trans-109.5112.9176.2179.856.9000110.1Q72 V74 V84 F86 I397 V409 V424Q72-L422 HydrophobicContact CB-CD1 3.93Å; Q72-L422 HydrophobicContact CG-CD1 4.29Å; Q72-L422 CarbonylContact O-C 3.56Å; Q72-L422 WeakPolarHBondContact O-CA 3.46Å; Q72-L422 WeakPolarHBondContact O-CD1 3.49Å; V74-L422 HydrophobicContact CG1-CD1 4.1Å; V74-L422 HydrophobicContact CG2-CD1 4.05Å; V74-L422 HydrophobicContact CG2-CG 4.4Å; V84-L422 HydrophobicContact CB-CD2 4.16Å; V84-L422 HydrophobicContact CG1-CD1 4.34Å; V84-L422 HydrophobicContact CG1-CD2 4.28Å; V84-L422 HydrophobicContact CG2-CD2 4.13Å; F86-L422 HydrophobicContact CE2-CD2 4.16Å; F86-L422 HydrophobicContact CZ-CB 4.25Å; F86-L422 HydrophobicContact CZ-CD2 4.24Å; I397-L422 HydrophobicContact CD1-CD2 3.18Å; I397-L422 HydrophobicContact CD1-CG 4.18Å; I397-L422 HydrophobicContact CG1-CD2 4.18Å; V409-L422 HydrophobicContact CB-CB 4.2Å; V409-L422 PolarHBondContact N-O 3.1Å; V409-L422 PolarHBondContact O-N 3.24Å; L422-V424 HydrophobicContact CG-CG2 4.4Å
423G94.5Very high86.3Confident0 Ų025.1 Ų25.10%015%0.148CC..EExtended strand (participates in β ladder)trans-81.5119.3175.600000111Q72 S73 V74Q72-G423 PolarHBondContact O-N 3.46Å; S73-G423 CarbonylContact C-O 3.55Å; S73-G423 VanDerWaalsContact CA-O 3.23Å; S73-G423 WeakPolarHBondContact CA-O 3.5Å; V74-G423 PolarHBondContact N-O 3.5Å
424V95Very high85.6Confident0 Ų031.2 Ų31.20%018%0.177CC..EExtended strand (participates in β ladder)trans-108.9120.3179-171.70000109.2V74 V76 L362 I397 F403 K407 V409 L422V74-V424 HydrophobicContact CG2-CB 4.3Å; V74-V424 HydrophobicContact CG2-CG1 4.25Å; V74-V424 HydrophobicContact CG2-CG2 3.93Å; V76-V424 HydrophobicContact CB-CG1 4.32Å; V76-V424 HydrophobicContact CG2-CG1 3.97Å; L362-V424 HydrophobicContact CD1-CB 4.24Å; L362-V424 HydrophobicContact CD1-CG2 4.22Å; L362-V424 HydrophobicContact CD2-CB 4.38Å; L362-V424 HydrophobicContact CD2-CG1 3.84Å; I397-V424 HydrophobicContact CG2-CG1 4.02Å; I397-V424 HydrophobicContact CG2-CG2 3.99Å; F403-V424 VanDerWaalsContact CE2-O 3.3Å; F403-V424 WeakPolarHBondContact CE2-O 3.04Å; F403-V424 HydrophobicContact CZ-CG1 4.19Å; F403-V424 WeakPolarHBondContact CZ-O 3.21Å; K407-V424 PolarHBondContact N-O 3.22Å; K407-V424 PolarHBondContact O-N 3.44Å; V409-V424 HydrophobicContact CG2-CG2 3.82Å; L422-V424 HydrophobicContact CG-CG2 4.4Å
425Q93.6Very high85.1Confident61 Ų6138.1 Ų38.129%0.28521%0.205SC..EExtended strand (participates in β ladder)trans-109.5152.2168.1-68.9-179.5-5.800109.2V74 K75 V76 V406V74-Q425 PolarHBondContact O-N 3.37Å; K75-Q425 CarbonylContact C-O 3.18Å; K75-Q425 WeakPolarHBondContact CA-O 3.34Å; K75-Q425 HydrophobicContact CG-CB 3.93Å; V76-Q425 PolarHBondContact N-O 2.92Å; V406-Q425 HydrophobicContact CB-CG 4.39Å; V406-Q425 HydrophobicContact CG2-CG 3.63Å; V406-Q425 VanDerWaalsContact CG2-NE2 3.25Å
426T91.2Very high84.7Confident21 Ų2141 Ų4113%0.12922%0.218CC..EExtended strand (participates in β ladder)trans-88.9131.7171.258.60000112.1V76 A399 F403 C428V76-T426 VanDerWaalsContact O-CA 3.32Å; V76-T426 WeakPolarHBondContact O-CA 3.49Å; A399-T426 HydrophobicContact CB-CG2 3.95Å; F403-T426 HydrophobicContact CD1-CG2 3.28Å; F403-T426 HydrophobicContact CD2-CG2 4.08Å; F403-T426 HydrophobicContact CE1-CG2 3.19Å; F403-T426 HydrophobicContact CE2-CG2 3.97Å; F403-T426 HydrophobicContact CG-CG2 3.76Å; F403-T426 HydrophobicContact CZ-CG2 3.55Å; F403-T426 PolarHBondContact N-OG1 2.8Å; F403-T426 VanDerWaalsContact N-OG1 3.11Å; F403-T426 PolarHBondContact O-OG1 3.46Å; T426-C428 PolarHBondContact O-N 3.4Å; T426-C428 VanDerWaalsContact O-N 3.13Å
427A87.1Confident84.2Confident15 Ų1546.4 Ų46.412%0.12425%0.254CS..  trans-82.882.1171.100000109.3V45 K75 V76V45-A427 HydrophobicContact CG1-CB 3.42Å; V45-A427 VanDerWaalsContact CG1-CB 3.42Å; V45-A427 WeakPolarHBondContact CG1-O 3.35Å; K75-A427 HydrophobicContact CB-CB 4.26Å; V76-A427 PolarHBondContact O-N 2.93Å
428C84Confident83.7Confident45 Ų4550.7 Ų50.730%0.30428%0.275SS..  trans-116-13.1179.6-63.90000114.2P78 C402 T426P78-C428 WeakPolarHBondContact CG-SG 3.43Å; C402-C428 VanDerWaalsContact CA-SG 3.52Å; C402-C428 HydrophobicContact CB-CB 3.95Å; C402-C428 WeakPolarHBondContact CB-SG 3.4Å; C402-C428 WeakPolarHBondContact SG-CB 3.45Å; C402-C428 CovalentContact SG-SG 2.03Å; C402-C428 PolarHBondContact SG-SG 3Å; T426-C428 PolarHBondContact O-N 3.4Å; T426-C428 VanDerWaalsContact O-N 3.13Å
429S79.6Confident83Confident62 Ų6252 Ų5243%0.43429%0.285SS..  trans-73.2140.1175.5166.10000110.4P431 E434S429-P431 WeakPolarHBondContact O-CD 3.44Å; S429-E434 WeakPolarHBondContact CA-OE1 3.26Å; S429-E434 VanDerWaalsContact CB-OE1 3.28Å; S429-E434 WeakPolarHBondContact CB-OE1 3.28Å; S429-E434 PolarHBondContact OG-OE1 3.13Å; S429-E434 PolarHBondContact OG-OE2 2.76Å
430C77.4Confident82.1Confident27 Ų2751.1 Ų51.118%0.18229%0.287CS..  trans-113.892.3178.8-59.40000108.7M1 S432 C433 E434M1-C430 WeakPolarHBondContact CE-SG 3.39Å; C430-S432 VanDerWaalsContact C-N 3.26Å; C430-S432 PolarHBondContact O-N 2.71Å; C430-C433 HydrophobicContact CB-CB 4.17Å; C430-C433 PolarHBondContact O-N 3.19Å; C430-E434 PolarHBondContact N-OE1 2.66Å; C430-E434 WeakPolarHBondContact O-CB 3.43Å; C430-E434 WeakPolarHBondContact O-CG 3.36Å; C430-E434 PolarHBondContact O-N 3.05Å
431P72.3Confident81.1Confident61 Ų6157.3 Ų57.340%0.39633%0.331SS..Hα-helixtrans-61-35.1-168.5-24.233.5000113.6S429 K435S429-P431 WeakPolarHBondContact O-CD 3.44Å; P431-K435 WeakPolarHBondContact O-CB 3.38Å; P431-K435 VanDerWaalsContact O-CD 3.29Å; P431-K435 WeakPolarHBondContact O-CD 3.49Å; P431-K435 WeakPolarHBondContact O-CG 3.49Å; P431-K435 PolarHBondContact O-N 3.22Å
432S76.4Confident80.2Confident26 Ų2664.5 Ų64.518%0.18237%0.368CS..Hα-helixtrans-60-51.1175.445.40000113.2E43 C430 K435 M436E43-S432 WeakPolarHBondContact CG-OG 3.27Å; E43-S432 WeakPolarHBondContact OE1-CB 3.21Å; E43-S432 PolarHBondContact OE1-OG 3.14Å; E43-S432 VanDerWaalsContact OE2-CB 3.3Å; E43-S432 WeakPolarHBondContact OE2-CB 3.3Å; E43-S432 PolarHBondContact OE2-OG 2.9Å; C430-S432 VanDerWaalsContact C-N 3.26Å; C430-S432 PolarHBondContact O-N 2.71Å; S432-K435 PolarHBondContact O-N 2.85Å; S432-M436 WeakPolarHBondContact O-CG 3.24Å; S432-M436 PolarHBondContact O-N 3.22Å; S432-M436 VanDerWaalsContact O-N 3.13Å
433C77.2Confident79.4Confident11 Ų1166.9 Ų66.97%0.07438%0.383CS..Hα-helixtrans-75.4-33.9-178.7-63.40000112.1C430 K435 M436 C457C430-C433 HydrophobicContact CB-CB 4.17Å; C430-C433 PolarHBondContact O-N 3.19Å; C433-K435 VanDerWaalsContact C-N 3.32Å; C433-M436 WeakPolarHBondContact O-CB 3.3Å; C433-M436 PolarHBondContact O-N 3.45Å; C433-C457 HydrophobicContact CB-CB 3.53Å; C433-C457 WeakPolarHBondContact CB-SG 3.26Å; C433-C457 WeakPolarHBondContact SG-CB 3.48Å; C433-C457 CovalentContact SG-SG 2.01Å; C433-C457 PolarHBondContact SG-SG 3.36Å
434E76.8Confident78.8Confident130 Ų13072.6 Ų72.661%0.60742%0.42SS*.Hα-helixtrans-68.1-30.5172.6-72.6170.3-156.200112.7S429 C430S429-E434 WeakPolarHBondContact CA-OE1 3.26Å; S429-E434 VanDerWaalsContact CB-OE1 3.28Å; S429-E434 WeakPolarHBondContact CB-OE1 3.28Å; S429-E434 PolarHBondContact OG-OE1 3.13Å; S429-E434 PolarHBondContact OG-OE2 2.76Å; C430-E434 PolarHBondContact N-OE1 2.66Å; C430-E434 WeakPolarHBondContact O-CB 3.43Å; C430-E434 WeakPolarHBondContact O-CG 3.36Å; C430-E434 PolarHBondContact O-N 3.05Å
435K75.3Confident78.4Confident169 Ų16976.1 Ų76.174%0.73544%0.435SS*.Hα-helixtrans-82.7-14.3174.7-72.6170.2-171.7177.80113.4P431 S432 C433P431-K435 WeakPolarHBondContact O-CB 3.38Å; P431-K435 VanDerWaalsContact O-CD 3.29Å; P431-K435 WeakPolarHBondContact O-CD 3.49Å; P431-K435 WeakPolarHBondContact O-CG 3.49Å; P431-K435 PolarHBondContact O-N 3.22Å; S432-K435 PolarHBondContact O-N 2.85Å; C433-K435 VanDerWaalsContact C-N 3.32Å
436M73.7Confident78.1Confident63 Ų6374.6 Ų74.631%0.3143%0.432SS..SBendtrans-64.1133.9175.1-81.9179.4178.500109.1S432 C433 M438 C457S432-M436 WeakPolarHBondContact O-CG 3.24Å; S432-M436 PolarHBondContact O-N 3.22Å; S432-M436 VanDerWaalsContact O-N 3.13Å; C433-M436 WeakPolarHBondContact O-CB 3.3Å; C433-M436 PolarHBondContact O-N 3.45Å; M436-M438 PolarHBondContact O-N 3.1Å; M436-M438 VanDerWaalsContact O-N 3.16Å; M436-C457 HydrophobicContact SD-CB 4.47Å
437P74.5Confident77.9Confident119 Ų11977.4 Ų77.477%0.77346%0.457SS*.PPolyproline II helixtrans-54126.1173.8-21.330.5000109.6
438M73.4Confident77.8Confident149 Ų14978.8 Ų78.873%0.73446%0.459SS*.PPolyproline II helixtrans-59.1133.4170.7-74.6-71.9-89.600108.4M436 S440M436-M438 PolarHBondContact O-N 3.1Å; M436-M438 VanDerWaalsContact O-N 3.16Å; M438-S440 PolarHBondContact O-N 2.78Å; M438-S440 VanDerWaalsContact O-N 3.09Å
439P71.6Confident78.1Confident39 Ų3976.7 Ų76.725%0.25344%0.444SS..PPolyproline II helixtrans-56.9119.3177.4-20.430000109.7T443 H454 H456P439-T443 WeakPolarHBondContact CB-OG1 3.3Å; P439-H454 HydrophobicContact CB-CB 3.44Å; P439-H454 VanDerWaalsContact CB-CB 3.44Å; P439-H454 VanDerWaalsContact CB-CG 3.43Å; P439-H454 HydrophobicContact CG-CB 3.54Å; P439-H456 HydrophobicContact CG-CB 4.2Å
440S72.5Confident78.5Confident62 Ų6278.1 Ų78.143%0.43444%0.444SS..PPolyproline II helixtrans-87.2165.1173.567.60000109.9M438 L442 T443M438-S440 PolarHBondContact O-N 2.78Å; M438-S440 VanDerWaalsContact O-N 3.09Å; S440-L442 PolarHBondContact O-N 2.81Å; S440-T443 PolarHBondContact N-OG1 2.8Å; S440-T443 PolarHBondContact O-N 2.73Å; S440-T443 PolarHBondContact O-OG1 2.87Å
441S70Confident79Confident131 Ų13182.1 Ų82.192%0.91646%0.463SS*.THydrogen-bonded Turntrans-57.9-15175.5-49.60000114.1
442L73.9Confident79.8Confident164 Ų16483.1 Ų83.186%0.85946%0.459SS*.THydrogen-bonded Turntrans-88.4-14.6175.6-76.5142000113.6S440S440-L442 PolarHBondContact O-N 2.81Å
443T77.2Confident80.5Confident50 Ų5081.9 Ų81.931%0.30745%0.451SS..SBendtrans-72.3130.1177.655.30000109.7P439 S440 H454P439-T443 WeakPolarHBondContact CB-OG1 3.3Å; S440-T443 PolarHBondContact N-OG1 2.8Å; S440-T443 PolarHBondContact O-N 2.73Å; S440-T443 PolarHBondContact O-OG1 2.87Å; T443-H454 PolarHBondContact O-CE1 2.85Å; T443-H454 PolarHBondContact OG1-CE1 3Å; T443-H454 VanDerWaalsContact OG1-CE1 3.23Å; T443-H454 PolarHBondContact OG1-ND1 2.78Å; T443-H454 VanDerWaalsContact OG1-ND1 3.11Å
444P82Confident81.1Confident120 Ų12083 Ų8378%0.77946%0.455SS*.PPolyproline II helixtrans-64.6145.1178.425.8-32.6000110.4
445F87.8Confident81.5Confident73 Ų7378.2 Ų78.232%0.3243%0.433SS..PPolyproline II helixtrans-63.7141.8173.7-66.3-48.9000110.8L451 G453 H454 Q463F445-L451 VanDerWaalsContact CB-C 3.42Å; F445-L451 HydrophobicContact CB-CB 4.46Å; F445-L451 WeakPolarHBondContact CB-O 3.42Å; F445-L451 WeakPolarHBondContact CD2-O 3.44Å; F445-L451 WeakPolarHBondContact O-CD2 3.5Å; F445-G453 WeakPolarHBondContact CA-O 3.35Å; F445-H454 AromaticContact CD1-CE1 3.49Å; F445-H454 VanDerWaalsContact CD1-CE1 3.49Å; F445-H454 WeakPolarHBondContact CD1-CE1 2.97Å; F445-H454 AromaticContact CD1-ND1 3.78Å; F445-H454 AromaticContact CD1-NE2 3.7Å; F445-H454 AromaticContact CE1-CD2 3.91Å; F445-H454 AromaticContact CE1-CE1 3.5Å; F445-H454 AromaticContact CE1-NE2 3.29Å; F445-H454 VanDerWaalsContact CE1-NE2 3.29Å; F445-H454 WeakPolarHBondContact CE1-NE2 3.39Å; F445-Q463 HydrophobicContact CE1-CB 4.41Å; F445-Q463 HydrophobicContact CZ-CB 4.22Å; F445-Q463 HydrophobicContact CZ-CG 4.2Å
446S86.9Confident82.1Confident30 Ų3071.7 Ų71.721%0.2141%0.405CS..PPolyproline II helixtrans-76.7132.8-177.9-179.40000110.2R448 C449 L451 G453S446-R448 PolarHBondContact O-N 3.34Å; S446-R448 WeakPolarHBondContact OG-CB 3.35Å; S446-R448 PolarHBondContact OG-N 2.87Å; S446-C449 CarbonylContact O-C 3.59Å; S446-C449 WeakPolarHBondContact O-CA 3.36Å; S446-C449 PolarHBondContact O-N 3Å; S446-L451 WeakPolarHBondContact O-CA 3.27Å; S446-L451 PolarHBondContact O-N 3.04Å; S446-G453 PolarHBondContact N-O 2.95Å
447A86.9Confident82.6Confident80 Ų8069.7 Ų69.766%0.66140%0.397SS*.G310 helixtrans-56.5-30.3172.200000111.9C449 Q450 L451A447-C449 VanDerWaalsContact C-N 3.34Å; A447-Q450 WeakPolarHBondContact O-CA 3.43Å; A447-Q450 PolarHBondContact O-N 3.36Å; A447-Q450 VanDerWaalsContact O-N 3.12Å; A447-L451 HydrophobicContact CB-CD2 4.17Å
448R85Confident83.2Confident44 Ų4464.1 Ų64.117%0.16636%0.361CS..G310 helixtrans-63.3-38.8174.5-170.3-175.1-173.1104.28.9112.8D13 F15 D17 S446 Q450D13-R448 PolarHBondContact O-NH1 3.46Å; F15-R448 PolarHBondContact O-NH1 3.01Å; F15-R448 PolarHBondContact O-NH2 3.3Å; D17-R448 IonicContact OD1-CZ 3.17Å; D17-R448 IonicContact OD1-NE 3.3Å; D17-R448 IonicContact OD1-NH2 2.7Å; D17-R448 PolarHBondContact OD1-NH2 3.38Å; D17-R448 IonicContact OD2-NH2 2.76Å; D17-R448 PolarHBondContact OD2-NH2 2.91Å; D17-R448 VanDerWaalsContact OD2-NH2 3.17Å; S446-R448 PolarHBondContact O-N 3.34Å; S446-R448 WeakPolarHBondContact OG-CB 3.35Å; S446-R448 PolarHBondContact OG-N 2.87Å; R448-Q450 PolarHBondContact O-N 3.15Å
449C89.1Confident83.8Confident0 Ų061.2 Ų61.20%035%0.346CS..G310 helixtrans-87.931.9174.6-50.90000111S446 A447 L451 R452 G453 C460 F470S446-C449 CarbonylContact O-C 3.59Å; S446-C449 WeakPolarHBondContact O-CA 3.36Å; S446-C449 PolarHBondContact O-N 3Å; A447-C449 VanDerWaalsContact C-N 3.34Å; C449-L451 PolarHBondContact O-N 3.45Å; C449-L451 VanDerWaalsContact O-N 3.09Å; C449-R452 WeakPolarHBondContact O-CA 3.32Å; C449-R452 PolarHBondContact O-N 3.35Å; C449-G453 WeakPolarHBondContact CB-O 3.42Å; C449-G453 PolarHBondContact O-N 2.83Å; C449-C460 WeakPolarHBondContact CA-SG 3.16Å; C449-C460 HydrophobicContact CB-CB 3.83Å; C449-C460 WeakPolarHBondContact CB-SG 3.05Å; C449-C460 VanDerWaalsContact SG-CA 3.53Å; C449-C460 WeakPolarHBondContact SG-CB 3.36Å; C449-C460 CovalentContact SG-SG 2.04Å; C449-C460 PolarHBondContact SG-SG 2.91Å; C449-F470 CarbonylContact C-O 3.57Å; C449-F470 VanDerWaalsContact CA-O 3.24Å; C449-F470 WeakPolarHBondContact CA-O 3.46Å
450Q88.1Confident84.6Confident92 Ų9259.8 Ų59.843%0.4334%0.337SS..THydrogen-bonded Turntrans52.729-177-55.8-168.70.800115.4A447 R448 R452A447-Q450 WeakPolarHBondContact O-CA 3.43Å; A447-Q450 PolarHBondContact O-N 3.36Å; A447-Q450 VanDerWaalsContact O-N 3.12Å; R448-Q450 PolarHBondContact O-N 3.15Å; Q450-R452 WeakPolarHBondContact O-CG 3.47Å; Q450-R452 PolarHBondContact O-N 3.5Å
451L88.9Confident85.4Confident111 Ų11161.7 Ų61.758%0.58134%0.337SS*.THydrogen-bonded Turntrans57.723.3-170.8-56.1171.7000113.5F445 S446 A447 C449F445-L451 VanDerWaalsContact CB-C 3.42Å; F445-L451 HydrophobicContact CB-CB 4.46Å; F445-L451 WeakPolarHBondContact CB-O 3.42Å; F445-L451 WeakPolarHBondContact CD2-O 3.44Å; F445-L451 WeakPolarHBondContact O-CD2 3.5Å; S446-L451 WeakPolarHBondContact O-CA 3.27Å; S446-L451 PolarHBondContact O-N 3.04Å; A447-L451 HydrophobicContact CB-CD2 4.17Å; C449-L451 PolarHBondContact O-N 3.45Å; C449-L451 VanDerWaalsContact O-N 3.09Å
452R89.8Confident86.2Confident83 Ų8357.4 Ų57.431%0.31331%0.307SS..SBendtrans-124.215.3-176.3-70.1163.6169.3-167.9-1.3112.8C449 Q450 Q463 Y466 C471C449-R452 WeakPolarHBondContact O-CA 3.32Å; C449-R452 PolarHBondContact O-N 3.35Å; Q450-R452 WeakPolarHBondContact O-CG 3.47Å; Q450-R452 PolarHBondContact O-N 3.5Å; R452-Q463 VanDerWaalsContact O-CB 3.28Å; R452-Q463 WeakPolarHBondContact O-CB 3.26Å; R452-Q463 PolarHBondContact O-N 2.92Å; R452-Y466 HydrophobicContact CB-CD1 4.3Å; R452-Y466 HydrophobicContact CB-CD2 4.12Å; R452-Y466 HydrophobicContact CB-CE2 4.42Å; R452-Y466 HydrophobicContact CB-CG 4.03Å; R452-Y466 HydrophobicContact CG-CD1 4.23Å; R452-Y466 HydrophobicContact CG-CD2 4.3Å; R452-Y466 HydrophobicContact CG-CE1 4.06Å; R452-Y466 HydrophobicContact CG-CE2 4.11Å; R452-Y466 HydrophobicContact CG-CG 4.33Å; R452-Y466 VanDerWaalsContact NE-CE1 3.31Å; R452-Y466 VanDerWaalsContact NH1-CE1 3.27Å; R452-C471 HydrophobicContact CB-CB 4.06Å
453G89.8Confident86.9Confident0 Ų053.9 Ų53.90%029%0.286CS..EExtended strand (participates in β ladder)trans-170.8166.9-179.600000112.2F445 S446 C449 K461F445-G453 WeakPolarHBondContact CA-O 3.35Å; S446-G453 PolarHBondContact N-O 2.95Å; C449-G453 WeakPolarHBondContact CB-O 3.42Å; C449-G453 PolarHBondContact O-N 2.83Å; G453-K461 CarbonylContact C-O 2.83Å; G453-K461 WeakPolarHBondContact CA-O 3.35Å
454H89.8Confident87.3Confident35 Ų3557.1 Ų57.116%0.16231%0.311CS..EExtended strand (participates in β ladder)trans-98.8137.8175-55.3-77.7000109.8P439 T443 F445 K461P439-H454 HydrophobicContact CB-CB 3.44Å; P439-H454 VanDerWaalsContact CB-CB 3.44Å; P439-H454 VanDerWaalsContact CB-CG 3.43Å; P439-H454 HydrophobicContact CG-CB 3.54Å; T443-H454 PolarHBondContact O-CE1 2.85Å; T443-H454 PolarHBondContact OG1-CE1 3Å; T443-H454 VanDerWaalsContact OG1-CE1 3.23Å; T443-H454 PolarHBondContact OG1-ND1 2.78Å; T443-H454 VanDerWaalsContact OG1-ND1 3.11Å; F445-H454 AromaticContact CD1-CE1 3.49Å; F445-H454 VanDerWaalsContact CD1-CE1 3.49Å; F445-H454 WeakPolarHBondContact CD1-CE1 2.97Å; F445-H454 AromaticContact CD1-ND1 3.78Å; F445-H454 AromaticContact CD1-NE2 3.7Å; F445-H454 AromaticContact CE1-CD2 3.91Å; F445-H454 AromaticContact CE1-CE1 3.5Å; F445-H454 AromaticContact CE1-NE2 3.29Å; F445-H454 VanDerWaalsContact CE1-NE2 3.29Å; F445-H454 WeakPolarHBondContact CE1-NE2 3.39Å; H454-K461 PolarHBondContact N-O 2.94Å; H454-K461 PolarHBondContact O-N 3Å
455L86.3Confident87.3Confident29 Ų2953.1 Ų53.115%0.15229%0.291CS..EExtended strand (participates in β ladder)trans-83.9125.2172.2-170.461.6000108.4D13D13-L455 HydrophobicContact CB-CD2 3.76Å; D13-L455 VanDerWaalsContact OD1-CD2 3.26Å; D13-L455 WeakPolarHBondContact OD1-CD2 3.37Å
456H86.3Confident87.3Confident31 Ų3152.2 Ų52.214%0.14429%0.286CS..EExtended strand (participates in β ladder)trans-139.2121.7179-175.572.3000109.4P439 G458 E459 K461P439-H456 HydrophobicContact CG-CB 4.2Å; H456-G458 PolarHBondContact O-N 2.82Å; H456-G458 VanDerWaalsContact O-N 3.16Å; H456-E459 PolarHBondContact N-O 2.97Å; H456-E459 PolarHBondContact O-N 3.06Å; H456-K461 HydrophobicContact CB-CG 4.37Å
457C85.9Confident87.2Confident22 Ų2252.6 Ų52.615%0.14929%0.289CS..THydrogen-bonded Turntrans54.829.8-175.8-172.90000113.4W9 C433 M436 E459W9-C457 PolarHBondContact NE1-O 2.87Å; C433-C457 HydrophobicContact CB-CB 3.53Å; C433-C457 WeakPolarHBondContact CB-SG 3.26Å; C433-C457 WeakPolarHBondContact SG-CB 3.48Å; C433-C457 CovalentContact SG-SG 2.01Å; C433-C457 PolarHBondContact SG-SG 3.36Å; M436-C457 HydrophobicContact SD-CB 4.47Å; C457-E459 VanDerWaalsContact C-N 3.31Å; C457-E459 PolarHBondContact O-N 2.85Å
458G85.2Confident87Confident2 Ų250.3 Ų50.32%0.02127%0.273CS..THydrogen-bonded Turntrans81.1-3.8-176.800000116R25 H456R25-G458 PolarHBondContact NE-O 2.68Å; R25-G458 VanDerWaalsContact NE-O 3.09Å; H456-G458 PolarHBondContact O-N 2.82Å; H456-G458 VanDerWaalsContact O-N 3.16Å
459E86.6Confident86.9Confident87 Ų8750.9 Ų50.941%0.40728%0.279SS..EExtended strand (participates in β ladder)trans-104145.4174-168.4-168.2128.100110.8H456 C457 K461H456-E459 PolarHBondContact N-O 2.97Å; H456-E459 PolarHBondContact O-N 3.06Å; C457-E459 VanDerWaalsContact C-N 3.31Å; C457-E459 PolarHBondContact O-N 2.85Å; E459-K461 IonicContact OE1-NZ 3.84Å; E459-K461 PolarHBondContact OE1-NZ 2.79Å; E459-K461 IonicContact OE2-NZ 2.83Å
460C88.3Confident86.9Confident10 Ų1052.2 Ų52.27%0.06829%0.285CS..EExtended strand (participates in β ladder)trans-81.7121.4174.6-74.30000111.8C449C449-C460 WeakPolarHBondContact CA-SG 3.16Å; C449-C460 HydrophobicContact CB-CB 3.83Å; C449-C460 WeakPolarHBondContact CB-SG 3.05Å; C449-C460 VanDerWaalsContact SG-CA 3.53Å; C449-C460 WeakPolarHBondContact SG-CB 3.36Å; C449-C460 CovalentContact SG-SG 2.04Å; C449-C460 PolarHBondContact SG-SG 2.91Å
461K89.1Confident86.9Confident101 Ų10147.8 Ų47.844%0.43927%0.265SS..EExtended strand (participates in β ladder)trans-92.3100.6164.1-62.8-54.6179.3-1610108.7G453 H454 H456 E459G453-K461 CarbonylContact C-O 2.83Å; G453-K461 WeakPolarHBondContact CA-O 3.35Å; H454-K461 PolarHBondContact N-O 2.94Å; H454-K461 PolarHBondContact O-N 3Å; H456-K461 HydrophobicContact CB-CG 4.37Å; E459-K461 IonicContact OE1-NZ 3.84Å; E459-K461 PolarHBondContact OE1-NZ 2.79Å; E459-K461 IonicContact OE2-NZ 2.83Å
462C88.4Confident86.7Confident42 Ų4244.6 Ų44.628%0.28425%0.247SC..EExtended strand (participates in β ladder)trans-70.8145-174.9-56.40000112.7Y466 C471C462-Y466 VanDerWaalsContact CB-O 3.28Å; C462-Y466 WeakPolarHBondContact CB-O 3.38Å; C462-C471 WeakPolarHBondContact CA-SG 3.49Å; C462-C471 HydrophobicContact CB-CB 3.78Å; C462-C471 WeakPolarHBondContact CB-SG 3.24Å; C462-C471 WeakPolarHBondContact SG-CA 3.4Å; C462-C471 WeakPolarHBondContact SG-CB 3.3Å; C462-C471 CovalentContact SG-SG 2.04Å; C462-C471 PolarHBondContact SG-SG 3.22Å
463Q88.2Confident86.5Confident89 Ų8941 Ų4142%0.41623%0.234SC..PPolyproline II helixtrans-62.3150.8168.6-176.21797.700109.7F445 R452 G465 Y466F445-Q463 HydrophobicContact CE1-CB 4.41Å; F445-Q463 HydrophobicContact CZ-CB 4.22Å; F445-Q463 HydrophobicContact CZ-CG 4.2Å; R452-Q463 VanDerWaalsContact O-CB 3.28Å; R452-Q463 WeakPolarHBondContact O-CB 3.26Å; R452-Q463 PolarHBondContact O-N 2.92Å; Q463-G465 PolarHBondContact O-N 3.39Å; Q463-Y466 HydrophobicContact CB-CD2 4.37Å; Q463-Y466 PolarHBondContact O-N 3.01Å
464S84.6Confident86.2Confident118 Ų11841.8 Ų41.883%0.82524%0.24SC*.THydrogen-bonded Turntrans-48.2129.2171.3-55.90000111.3
465G83.5Confident85.3Confident36 Ų3642.5 Ų42.537%0.37125%0.249SC..THydrogen-bonded Turntrans93.9-6-17800000115Q463 S475Q463-G465 PolarHBondContact O-N 3.39Å; G465-S475 VanDerWaalsContact C-OG 3.32Å; G465-S475 WeakPolarHBondContact CA-OG 3.44Å; G465-S475 WeakPolarHBondContact O-CB 3.36Å; G465-S475 PolarHBondContact O-N 3.45Å; G465-S475 PolarHBondContact O-OG 3.27Å
466Y87.2Confident84.2Confident55 Ų5549.1 Ų49.122%0.21628%0.279CS..EExtended strand (participates in β ladder)trans-118.1145.1173.1-65-82.5000111.5R452 C462 Q463 C473R452-Y466 HydrophobicContact CB-CD1 4.3Å; R452-Y466 HydrophobicContact CB-CD2 4.12Å; R452-Y466 HydrophobicContact CB-CE2 4.42Å; R452-Y466 HydrophobicContact CB-CG 4.03Å; R452-Y466 HydrophobicContact CG-CD1 4.23Å; R452-Y466 HydrophobicContact CG-CD2 4.3Å; R452-Y466 HydrophobicContact CG-CE1 4.06Å; R452-Y466 HydrophobicContact CG-CE2 4.11Å; R452-Y466 HydrophobicContact CG-CG 4.33Å; R452-Y466 VanDerWaalsContact NE-CE1 3.31Å; R452-Y466 VanDerWaalsContact NH1-CE1 3.27Å; C462-Y466 VanDerWaalsContact CB-O 3.28Å; C462-Y466 WeakPolarHBondContact CB-O 3.38Å; Q463-Y466 HydrophobicContact CB-CD2 4.37Å; Q463-Y466 PolarHBondContact O-N 3.01Å; Y466-C473 CarbonylContact C-O 3.44Å; Y466-C473 VanDerWaalsContact CA-O 3.23Å; Y466-C473 WeakPolarHBondContact CA-O 2.97Å
467S84.8Confident82.8Confident37 Ų3751.7 Ų51.726%0.25931%0.305SS..EExtended strand (participates in β ladder)trans-142.3176179.2630000110.6C471 E472 C473S467-C471 CarbonylContact O-C 3.57Å; S467-C471 WeakPolarHBondContact O-CA 3.37Å; S467-E472 PolarHBondContact O-N 2.84Å; S467-C473 PolarHBondContact N-O 3.19Å; S467-C473 WeakPolarHBondContact O-CA 3.11Å; S467-C473 VanDerWaalsContact O-CB 3.29Å; S467-C473 WeakPolarHBondContact O-CB 3.4Å; S467-C473 PolarHBondContact O-N 3.33Å; S467-C473 WeakPolarHBondContact OG-CB 3.41Å
468G81.5Confident81.2Confident33 Ų3351.3 Ų51.334%0.3430%0.303SS..SBendtrans104.1167.6-174.400000112.9F470 C471 E472G468-F470 PolarHBondContact O-N 3.25Å; G468-C471 PolarHBondContact O-N 3.22Å; G468-E472 WeakPolarHBondContact CA-OE2 3.48Å
469D84.1Confident79.7Confident55 Ų5556.5 Ų56.529%0.29435%0.346SS..THydrogen-bonded Turntrans-65.2-24.8-174.4-77.8-18.8000112.1P22 E472 R503P22-D469 VanDerWaalsContact CD-CG 3.43Å; P22-D469 VanDerWaalsContact CD-OD2 3.29Å; P22-D469 WeakPolarHBondContact CD-OD2 3.31Å; P22-D469 HydrophobicContact CG-CB 3.72Å; P22-D469 VanDerWaalsContact CG-CG 3.44Å; D469-E472 PolarHBondContact N-OE1 2.02Å; D469-E472 PolarHBondContact N-OE2 3.13Å; D469-R503 IonicContact OD2-NH1 2.68Å
470F88Confident78.1Confident28 Ų2859.9 Ų59.912%0.12336%0.362CS..THydrogen-bonded Turntrans-128.217.7-179.7-56.1-73.6000113.3D17 C449 G468 E472D17-F470 WeakPolarHBondContact OD1-CE1 3.47Å; D17-F470 WeakPolarHBondContact OD1-CZ 3.45Å; C449-F470 CarbonylContact C-O 3.57Å; C449-F470 VanDerWaalsContact CA-O 3.24Å; C449-F470 WeakPolarHBondContact CA-O 3.46Å; G468-F470 PolarHBondContact O-N 3.25Å; F470-E472 VanDerWaalsContact C-N 3.27Å; F470-E472 WeakPolarHBondContact CA-OE2 3.32Å; F470-E472 WeakPolarHBondContact CB-OE2 2.98Å; F470-E472 PolarHBondContact N-OE2 2.85Å; F470-E472 PolarHBondContact O-N 2.83Å
471C88.9Confident76.9Confident0 Ų060.6 Ų60.60%037%0.371CS..SBendtrans62.531.2-174.9-44.40000114.4R452 C462 S467 G468R452-C471 HydrophobicContact CB-CB 4.06Å; C462-C471 WeakPolarHBondContact CA-SG 3.49Å; C462-C471 HydrophobicContact CB-CB 3.78Å; C462-C471 WeakPolarHBondContact CB-SG 3.24Å; C462-C471 WeakPolarHBondContact SG-CA 3.4Å; C462-C471 WeakPolarHBondContact SG-CB 3.3Å; C462-C471 CovalentContact SG-SG 2.04Å; C462-C471 PolarHBondContact SG-SG 3.22Å; S467-C471 CarbonylContact O-C 3.57Å; S467-C471 WeakPolarHBondContact O-CA 3.37Å; G468-C471 PolarHBondContact O-N 3.22Å
472E85.3Confident75.7Confident43 Ų4361.1 Ų61.120%0.20138%0.378CS..  trans-78.1-24-177.366.9-92.8-148.600114.4S467 G468 D469 F470 V505 C506S467-E472 PolarHBondContact O-N 2.84Å; G468-E472 WeakPolarHBondContact CA-OE2 3.48Å; D469-E472 PolarHBondContact N-OE1 2.02Å; D469-E472 PolarHBondContact N-OE2 3.13Å; F470-E472 VanDerWaalsContact C-N 3.27Å; F470-E472 WeakPolarHBondContact CA-OE2 3.32Å; F470-E472 WeakPolarHBondContact CB-OE2 2.98Å; F470-E472 PolarHBondContact N-OE2 2.85Å; F470-E472 PolarHBondContact O-N 2.83Å; E472-V505 WeakPolarHBondContact OE1-CG1 3.01Å; E472-C506 WeakPolarHBondContact CG-SG 3.41Å
473C84.3Confident74.9Confident7 Ų762.5 Ų62.55%0.04739%0.393CS..EExtended strand (participates in β ladder)trans-92.5130.3-177.4-47.80000109.4Y466 S467 M485 C506Y466-C473 CarbonylContact C-O 3.44Å; Y466-C473 VanDerWaalsContact CA-O 3.23Å; Y466-C473 WeakPolarHBondContact CA-O 2.97Å; S467-C473 PolarHBondContact N-O 3.19Å; S467-C473 WeakPolarHBondContact O-CA 3.11Å; S467-C473 VanDerWaalsContact O-CB 3.29Å; S467-C473 WeakPolarHBondContact O-CB 3.4Å; S467-C473 PolarHBondContact O-N 3.33Å; S467-C473 WeakPolarHBondContact OG-CB 3.41Å; C473-M485 HydrophobicContact CB-CE 4.05Å; C473-M485 HydrophobicContact CB-SD 3.97Å; C473-C506 WeakPolarHBondContact CA-SG 3.5Å; C473-C506 HydrophobicContact CB-CB 4.09Å; C473-C506 WeakPolarHBondContact CB-SG 3.3Å; C473-C506 PolarHBondContact N-SG 3.42Å; C473-C506 WeakPolarHBondContact SG-CA 3.42Å; C473-C506 WeakPolarHBondContact SG-CB 3.28Å; C473-C506 PolarHBondContact SG-N 3.08Å; C473-C506 VanDerWaalsContact SG-N 3.36Å; C473-C506 CovalentContact SG-SG 2.05Å; C473-C506 PolarHBondContact SG-SG 2.61Å
474S83.9Confident74.2Confident17 Ų1759 Ų5912%0.11938%0.379CS..EExtended strand (participates in β ladder)trans-105.2130.5175174.70000110.4E476 A477 M485S474-E476 PolarHBondContact O-N 3.48Å; S474-E476 PolarHBondContact OG-N 3.26Å; S474-E476 VanDerWaalsContact OG-N 3.08Å; S474-A477 PolarHBondContact O-N 3.25Å; S474-M485 WeakPolarHBondContact O-CE 3.49Å
475S70.7Confident73.7Confident50 Ų5054.3 Ų54.335%0.3534%0.344SS..SBendtrans-67.1-23.6169.3600000112.9G465 S478G465-S475 VanDerWaalsContact C-OG 3.32Å; G465-S475 WeakPolarHBondContact CA-OG 3.44Å; G465-S475 WeakPolarHBondContact O-CB 3.36Å; G465-S475 PolarHBondContact O-N 3.45Å; G465-S475 PolarHBondContact O-OG 3.27Å; S475-S478 CarbonylContact O-C 3.54Å
476E64.5Low73.5Confident169 Ų16956.7 Ų56.779%0.7935%0.348SS*.THydrogen-bonded Turntrans-76.7-23.5177-64.2-177.6163.100112.7S474 S478S474-E476 PolarHBondContact O-N 3.48Å; S474-E476 PolarHBondContact OG-N 3.26Å; S474-E476 VanDerWaalsContact OG-N 3.08Å; E476-S478 VanDerWaalsContact C-N 3.25Å; E476-S478 PolarHBondContact O-N 3.27Å
477A55.8Low73.2Confident84 Ų8456.9 Ų56.969%0.69436%0.361SS*.THydrogen-bonded Turntrans-75.3-15.5177.900000113.2S474S474-A477 PolarHBondContact O-N 3.25Å
478S52.3Low73.3Confident15 Ų1560.4 Ų60.411%0.10537%0.374CS..SBendtrans-125.9100.6176-58.10000107.6S475 E476 E480 G481S475-S478 CarbonylContact O-C 3.54Å; E476-S478 VanDerWaalsContact C-N 3.25Å; E476-S478 PolarHBondContact O-N 3.27Å; S478-E480 PolarHBondContact O-N 3.37Å; S478-G481 PolarHBondContact O-N 3.09Å
479A53.2Low73.7Confident111 Ų11158.9 Ų58.992%0.91736%0.358SS*.THydrogen-bonded Turntrans-53.5-11.7179.500000114.5
480E53.2Low73.8Confident158 Ų15857.6 Ų57.674%0.73835%0.352SS*.THydrogen-bonded Turntrans-115.313.7-178-69.2169.2176.500113.7S478 A484S478-E480 PolarHBondContact O-N 3.37Å; E480-A484 HydrophobicContact CB-CB 3.85Å
481G62.8Low73.7Confident25 Ų2560.2 Ų60.226%0.25837%0.365SS..THydrogen-bonded Turntrans67.2-156.8171.700000115.5S478 A483 A484S478-G481 PolarHBondContact O-N 3.09Å; G481-A483 PolarHBondContact O-N 2.92Å; G481-A483 VanDerWaalsContact O-N 3.16Å; G481-A484 PolarHBondContact O-N 3.36Å; G481-A484 VanDerWaalsContact O-N 3.17Å
482D65.7Low73.5Confident112 Ų11271.6 Ų71.660%0.59941%0.409SS*.Hα-helixtrans-57.9-27.7-176.6-70.7-24.2000113.2A484 M485 L486D482-A484 PolarHBondContact O-N 2.88Å; D482-M485 PolarHBondContact O-N 2.93Å; D482-L486 PolarHBondContact O-N 3.47Å
483A71.2Confident73.3Confident71 Ų7173.3 Ų73.359%0.58744%0.438SS*.Hα-helixtrans-64.6-38.9178.700000112.6G481 L486 A487G481-A483 PolarHBondContact O-N 2.92Å; G481-A483 VanDerWaalsContact O-N 3.16Å; A483-L486 PolarHBondContact O-N 3.35Å; A483-A487 WeakPolarHBondContact O-CB 3.44Å; A483-A487 PolarHBondContact O-N 2.66Å
484A73.2Confident73.1Confident16 Ų1675.9 Ų75.913%0.13245%0.454CS..Hα-helixtrans-70-36176.900000112.3E480 G481 D482 L486 A487 Q488E480-A484 HydrophobicContact CB-CB 3.85Å; G481-A484 PolarHBondContact O-N 3.36Å; G481-A484 VanDerWaalsContact O-N 3.17Å; D482-A484 PolarHBondContact O-N 2.88Å; A484-L486 VanDerWaalsContact C-N 3.34Å; A484-A487 PolarHBondContact O-N 3.1Å; A484-Q488 WeakPolarHBondContact O-CG 3.32Å; A484-Q488 PolarHBondContact O-N 3.46Å; A484-Q488 VanDerWaalsContact O-N 3.11Å
485M74Confident73Confident18 Ų1884.6 Ų84.69%0.08949%0.49CS..Hα-helixtrans-65.9-40173.2-66.6-171.3-17400111.1C473 S474 D482 A487 Q488 C489 C504 G507C473-M485 HydrophobicContact CB-CE 4.05Å; C473-M485 HydrophobicContact CB-SD 3.97Å; S474-M485 WeakPolarHBondContact O-CE 3.49Å; D482-M485 PolarHBondContact O-N 2.93Å; M485-A487 VanDerWaalsContact C-N 3.34Å; M485-A487 PolarHBondContact O-N 3.35Å; M485-Q488 PolarHBondContact O-N 2.98Å; M485-C489 PolarHBondContact O-N 3.05Å; M485-C504 PolarHBondContact O-SG 3.22Å; M485-C504 VanDerWaalsContact O-SG 3.37Å; M485-G507 WeakPolarHBondContact O-CA 2.95Å
486L78.6Confident73.8Confident86 Ų8687.6 Ų87.645%0.4550%0.498SS..Hα-helixtrans-64.7-39.2175.3-162.567.9000112D482 A483 A484 Q488 C489 T490 P497 C504D482-L486 PolarHBondContact O-N 3.47Å; A483-L486 PolarHBondContact O-N 3.35Å; A484-L486 VanDerWaalsContact C-N 3.34Å; L486-Q488 VanDerWaalsContact C-N 3.33Å; L486-Q488 PolarHBondContact O-N 2.96Å; L486-C489 CarbonylContact O-C 3.4Å; L486-C489 PolarHBondContact O-N 3.39Å; L486-C489 VanDerWaalsContact O-N 3.13Å; L486-T490 PolarHBondContact O-N 3.03Å; L486-T490 PolarHBondContact O-OG1 3.47Å; L486-P497 HydrophobicContact CD1-CB 3.71Å; L486-P497 HydrophobicContact CD1-CG 3.84Å; L486-P497 HydrophobicContact CG-CB 4.31Å; L486-C504 HydrophobicContact CD1-CB 4.42Å
487A81.6Confident74.9Confident60 Ų6081 Ų8150%0.49647%0.47SS..Hα-helixtrans-61.7-37.8175.500000112.4A483 A484 M485 C489 T490A483-A487 WeakPolarHBondContact O-CB 3.44Å; A483-A487 PolarHBondContact O-N 2.66Å; A484-A487 PolarHBondContact O-N 3.1Å; M485-A487 VanDerWaalsContact C-N 3.34Å; M485-A487 PolarHBondContact O-N 3.35Å; A487-C489 PolarHBondContact O-N 3.02Å; A487-T490 PolarHBondContact O-N 3.43Å; A487-T490 VanDerWaalsContact O-N 3.1Å; A487-T490 VanDerWaalsContact O-O 3.06Å
488Q85.7Confident76.6Confident111 Ų11177.1 Ų77.152%0.51944%0.437SS..Hα-helixtrans-65.5-24.1175.6-69.8168.321.400113.5A484 M485 L486 G507 F520A484-Q488 WeakPolarHBondContact O-CG 3.32Å; A484-Q488 PolarHBondContact O-N 3.46Å; A484-Q488 VanDerWaalsContact O-N 3.11Å; M485-Q488 PolarHBondContact O-N 2.98Å; L486-Q488 VanDerWaalsContact C-N 3.33Å; L486-Q488 PolarHBondContact O-N 2.96Å; Q488-G507 WeakPolarHBondContact CB-O 3.48Å; Q488-F520 WeakPolarHBondContact O-CE1 3.39Å
489C89.7Confident78.4Confident1 Ų178 Ų781%0.00744%0.444CS..THydrogen-bonded Turntrans-93.3-0.4175.3-68.90000113.5M485 L486 A487 P497 C498 C504 G507 K508 C509 F520M485-C489 PolarHBondContact O-N 3.05Å; L486-C489 CarbonylContact O-C 3.4Å; L486-C489 PolarHBondContact O-N 3.39Å; L486-C489 VanDerWaalsContact O-N 3.13Å; A487-C489 PolarHBondContact O-N 3.02Å; C489-P497 HydrophobicContact CB-CB 4.37Å; C489-C498 PolarHBondContact O-N 3.3Å; C489-C504 HydrophobicContact CB-CB 3.53Å; C489-C504 WeakPolarHBondContact CB-SG 3.25Å; C489-C504 WeakPolarHBondContact SG-CA 3.47Å; C489-C504 WeakPolarHBondContact SG-CB 3.41Å; C489-C504 CovalentContact SG-SG 2.03Å; C489-C504 PolarHBondContact SG-SG 3.35Å; C489-G507 VanDerWaalsContact SG-CA 3.6Å; C489-K508 PolarHBondContact SG-N 3.48Å; C489-K508 VanDerWaalsContact SG-N 3.43Å; C489-C509 PolarHBondContact O-SG 3.27Å; C489-C509 VanDerWaalsContact O-SG 3.42Å; C489-F520 WeakPolarHBondContact O-CD1 3.34Å
490T88Confident80Confident28 Ų2875 Ų7517%0.17242%0.423CS..SBendtrans-114.7119.3-176.3-51.70000108.5L486 A487 V494L486-T490 PolarHBondContact O-N 3.03Å; L486-T490 PolarHBondContact O-OG1 3.47Å; A487-T490 PolarHBondContact O-N 3.43Å; A487-T490 VanDerWaalsContact O-N 3.1Å; A487-T490 VanDerWaalsContact O-O 3.06Å; T490-V494 WeakPolarHBondContact CG2-O 3.46Å
491E85.4Confident81.6Confident83 Ų8371.5 Ų71.539%0.38840%0.403SS..  trans-59.7145.1178.3-174.8178.3-164.900110.8G493 V494 F520E491-G493 PolarHBondContact O-N 3.18Å; E491-V494 HydrophobicContact CB-CB 4.11Å; E491-V494 HydrophobicContact CB-CG2 3.85Å; E491-V494 HydrophobicContact CG-CG2 4.26Å; E491-V494 WeakPolarHBondContact O-CB 3.38Å; E491-V494 PolarHBondContact O-N 2.93Å; E491-F520 HydrophobicContact CB-CD1 4.43Å; E491-F520 HydrophobicContact CB-CD2 3.82Å; E491-F520 HydrophobicContact CB-CE2 3.98Å; E491-F520 HydrophobicContact CB-CG 4.06Å; E491-F520 HydrophobicContact CB-CZ 4.34Å; E491-F520 HydrophobicContact CG-CD2 4.14Å; E491-F520 HydrophobicContact CG-CE2 4.09Å
492Y83.5Confident82.7Confident238 Ų23871 Ų7193%0.93340%0.398SS*.THydrogen-bonded Turntrans-57.1115.3-178.7-178.4-96.3000111.3
493G82Confident83.7Confident79 Ų7971 Ų7181%0.81439%0.39SS*.THydrogen-bonded Turntrans92.2-8.4-178.100000115.2E491E491-G493 PolarHBondContact O-N 3.18Å
494V80.8Confident84.4Confident61 Ų6169.7 Ų69.737%0.3738%0.376SS..  trans-90.7146.1172.3-177.20000108.8T490 E491T490-V494 WeakPolarHBondContact CG2-O 3.46Å; E491-V494 HydrophobicContact CB-CB 4.11Å; E491-V494 HydrophobicContact CB-CG2 3.85Å; E491-V494 HydrophobicContact CG-CG2 4.26Å; E491-V494 WeakPolarHBondContact O-CB 3.38Å; E491-V494 PolarHBondContact O-N 2.93Å
495K81.9Confident84.7Confident201 Ų20171 Ų7187%0.87438%0.382SS*.  trans-94.4-28.6176.9-71.5-175.4179-179.90113.2
496E87.1Confident85Confident113 Ų11372.2 Ų72.253%0.52839%0.392SS..SBendtrans-88.4119.9-173.7-163.668.4-153.700110S499E496-S499 PolarHBondContact O-N 3.48Å
497P88.1Confident85.1Confident31 Ų3168.6 Ų68.620%0.20138%0.375CS..G310 helixtrans-64.1141.517628-35.2000110.3L486 C489 S499 G500L486-P497 HydrophobicContact CD1-CB 3.71Å; L486-P497 HydrophobicContact CD1-CG 3.84Å; L486-P497 HydrophobicContact CG-CB 4.31Å; C489-P497 HydrophobicContact CB-CB 4.37Å; P497-S499 PolarHBondContact O-N 2.96Å; P497-S499 VanDerWaalsContact O-N 3.11Å; P497-G500 PolarHBondContact O-N 3.13Å; P497-G500 VanDerWaalsContact O-N 3.08Å
498C91.2Very high85.4Confident1 Ų173.7 Ų73.71%0.00739%0.386CS..G310 helixtrans51.934.1-179.7-510000113.7C489 G500 R501 G502 C509 F520C489-C498 PolarHBondContact O-N 3.3Å; C498-G500 PolarHBondContact O-N 3.11Å; C498-R501 PolarHBondContact O-N 3.32Å; C498-G502 PolarHBondContact O-N 3.33Å; C498-C509 WeakPolarHBondContact CA-SG 3.2Å; C498-C509 HydrophobicContact CB-CB 3.68Å; C498-C509 WeakPolarHBondContact CB-SG 3.42Å; C498-C509 WeakPolarHBondContact SG-CA 3.18Å; C498-C509 WeakPolarHBondContact SG-CB 3.16Å; C498-C509 CovalentContact SG-SG 2.04Å; C498-C509 PolarHBondContact SG-SG 3.32Å; C498-F520 CarbonylContact C-O 3.11Å; C498-F520 WeakPolarHBondContact CA-O 3.46Å; C498-F520 VanDerWaalsContact O-O 3.05Å
499S88.4Confident85.6Confident35 Ų3569.5 Ų69.525%0.24537%0.369CS..G310 helixtrans53.122.5-178.6-50.40000113.8E496 P497 R501 F520 E522E496-S499 PolarHBondContact O-N 3.48Å; P497-S499 PolarHBondContact O-N 2.96Å; P497-S499 VanDerWaalsContact O-N 3.11Å; S499-R501 PolarHBondContact O-N 3.04Å; S499-F520 WeakPolarHBondContact CB-O 3.31Å; S499-F520 PolarHBondContact N-O 3.42Å; S499-F520 PolarHBondContact OG-O 3Å; S499-E522 WeakPolarHBondContact OG-CA 3.34Å
500G87.9Confident85.4Confident46 Ų4673.5 Ų73.547%0.47439%0.386SS..G310 helixtrans67.89.6-17300000114.7P497 C498P497-G500 PolarHBondContact O-N 3.13Å; P497-G500 VanDerWaalsContact O-N 3.08Å; C498-G500 PolarHBondContact O-N 3.11Å
501R87.1Confident85.3Confident85 Ų8573.9 Ų73.932%0.32139%0.389SS..SBendtrans-115.74.2-173-69.1169.7-177167.44.2113.4C498 S499 N512 Y516 C521 E522C498-R501 PolarHBondContact O-N 3.32Å; S499-R501 PolarHBondContact O-N 3.04Å; R501-N512 WeakPolarHBondContact O-CB 3.39Å; R501-N512 PolarHBondContact O-N 2.94Å; R501-N512 PolarHBondContact O-ND2 2.94Å; R501-Y516 HydrophobicContact CB-CD2 3.8Å; R501-Y516 HydrophobicContact CB-CE2 4.06Å; R501-Y516 HydrophobicContact CB-CG 4.07Å; R501-Y516 HydrophobicContact CG-CD1 4.41Å; R501-Y516 HydrophobicContact CG-CD2 4.22Å; R501-Y516 HydrophobicContact CG-CE1 4.3Å; R501-Y516 HydrophobicContact CG-CE2 4.06Å; R501-Y516 HydrophobicContact CG-CG 4.39Å; R501-C521 HydrophobicContact CB-CB 3.95Å; R501-C521 VanDerWaalsContact CD-O 3.29Å; R501-C521 WeakPolarHBondContact CD-O 3.29Å; R501-E522 PolarHBondContact NH1-O 3.23Å
502G86.5Confident85.2Confident15 Ų1574.4 Ų74.416%0.15540%0.395CS..EExtended strand (participates in β ladder)trans-149.5176.8179.300000113C498 K510C498-G502 PolarHBondContact O-N 3.33Å; G502-K510 CarbonylContact C-O 3.47Å; G502-K510 WeakPolarHBondContact CA-O 3.29Å
503R86.4Confident84.9Confident112 Ų11267.5 Ų67.542%0.42337%0.374SS..EExtended strand (participates in β ladder)trans-107.1132.8172.1-67.4-172.3-74156.6-0.5109.6D469 V505 K510D469-R503 IonicContact OD2-NH1 2.68Å; R503-V505 PolarHBondContact O-N 3.3Å; R503-K510 PolarHBondContact N-O 2.63Å; R503-K510 PolarHBondContact O-N 3.39Å
504C85.1Confident84.6Confident43 Ų4368.3 Ų68.329%0.29137%0.373SS..EExtended strand (participates in β ladder)trans-79.1114.4172.3-175.40000109.6M485 L486 C489M485-C504 PolarHBondContact O-SG 3.22Å; M485-C504 VanDerWaalsContact O-SG 3.37Å; L486-C504 HydrophobicContact CD1-CB 4.42Å; C489-C504 HydrophobicContact CB-CB 3.53Å; C489-C504 WeakPolarHBondContact CB-SG 3.25Å; C489-C504 WeakPolarHBondContact SG-CA 3.47Å; C489-C504 WeakPolarHBondContact SG-CB 3.41Å; C489-C504 CovalentContact SG-SG 2.03Å; C489-C504 PolarHBondContact SG-SG 3.35Å
505V80Confident84.4Confident43 Ų4369.1 Ų69.126%0.26137%0.369SS..EExtended strand (participates in β ladder)trans-120.4114.7176.8-1760000107.9E472 R503 G507 K508E472-V505 WeakPolarHBondContact OE1-CG1 3.01Å; R503-V505 PolarHBondContact O-N 3.3Å; V505-G507 VanDerWaalsContact C-N 3.28Å; V505-G507 PolarHBondContact O-N 3.41Å; V505-K508 PolarHBondContact N-O 2.81Å; V505-K508 PolarHBondContact O-N 3.22Å
506C79.7Confident84.5Confident45 Ų4561.6 Ų61.630%0.30434%0.336SS..THydrogen-bonded Turntrans43.346.7-175-47.30000114.9E472 C473 K508E472-C506 WeakPolarHBondContact CG-SG 3.41Å; C473-C506 WeakPolarHBondContact CA-SG 3.5Å; C473-C506 HydrophobicContact CB-CB 4.09Å; C473-C506 WeakPolarHBondContact CB-SG 3.3Å; C473-C506 PolarHBondContact N-SG 3.42Å; C473-C506 WeakPolarHBondContact SG-CA 3.42Å; C473-C506 WeakPolarHBondContact SG-CB 3.28Å; C473-C506 PolarHBondContact SG-N 3.08Å; C473-C506 VanDerWaalsContact SG-N 3.36Å; C473-C506 CovalentContact SG-SG 2.05Å; C473-C506 PolarHBondContact SG-SG 2.61Å; C506-K508 VanDerWaalsContact C-N 3.35Å; C506-K508 PolarHBondContact O-N 3.11Å
507G82.1Confident84.4Confident9 Ų959.8 Ų59.89%0.09333%0.327CS..THydrogen-bonded Turntrans80.17.917800000115.9M485 Q488 C489 V505M485-G507 WeakPolarHBondContact O-CA 2.95Å; Q488-G507 WeakPolarHBondContact CB-O 3.48Å; C489-G507 VanDerWaalsContact SG-CA 3.6Å; V505-G507 VanDerWaalsContact C-N 3.28Å; V505-G507 PolarHBondContact O-N 3.41Å
508K87.8Confident84.3Confident167 Ų16760.2 Ų60.273%0.72634%0.337SS*.EExtended strand (participates in β ladder)trans-120.9140.6171.7-64.5-177.6-177.7178.10111.5C489 V505 C506C489-K508 PolarHBondContact SG-N 3.48Å; C489-K508 VanDerWaalsContact SG-N 3.43Å; V505-K508 PolarHBondContact N-O 2.81Å; V505-K508 PolarHBondContact O-N 3.22Å; C506-K508 VanDerWaalsContact C-N 3.35Å; C506-K508 PolarHBondContact O-N 3.11Å
509C88.6Confident84.1Confident24 Ų2465.2 Ų65.216%0.16237%0.368CS..EExtended strand (participates in β ladder)trans-81.4122.6175.8-70.80000112.2C489 C498 T519C489-C509 PolarHBondContact O-SG 3.27Å; C489-C509 VanDerWaalsContact O-SG 3.42Å; C498-C509 WeakPolarHBondContact CA-SG 3.2Å; C498-C509 HydrophobicContact CB-CB 3.68Å; C498-C509 WeakPolarHBondContact CB-SG 3.42Å; C498-C509 WeakPolarHBondContact SG-CA 3.18Å; C498-C509 WeakPolarHBondContact SG-CB 3.16Å; C498-C509 CovalentContact SG-SG 2.04Å; C498-C509 PolarHBondContact SG-SG 3.32Å; C509-T519 WeakPolarHBondContact CB-O 3.49Å
510K85.1Confident84.3Confident84 Ų8465.6 Ų65.637%0.36537%0.365SS..EExtended strand (participates in β ladder)trans-97.7110.1165-172.9176.9-174.2176.20108.7K19 E20 G502 R503K19-K510 PolarHBondContact O-NZ 2.91Å; E20-K510 PolarHBondContact O-NZ 3.02Å; G502-K510 CarbonylContact C-O 3.47Å; G502-K510 WeakPolarHBondContact CA-O 3.29Å; R503-K510 PolarHBondContact N-O 2.63Å; R503-K510 PolarHBondContact O-N 3.39Å
511C86.4Confident84.4Confident36 Ų3663.4 Ų63.424%0.24334%0.343CS..EExtended strand (participates in β ladder)trans-68.1139.3-178.4-50.90000111.9L513 C521C511-L513 VanDerWaalsContact C-N 3.27Å; C511-L513 PolarHBondContact O-N 3.39Å; C511-C521 WeakPolarHBondContact CA-SG 3.5Å; C511-C521 HydrophobicContact CB-CB 3.87Å; C511-C521 WeakPolarHBondContact CB-SG 3.49Å; C511-C521 PolarHBondContact N-SG 3.28Å; C511-C521 VanDerWaalsContact N-SG 3.44Å; C511-C521 WeakPolarHBondContact SG-CA 3.47Å; C511-C521 WeakPolarHBondContact SG-CB 3.23Å; C511-C521 CovalentContact SG-SG 2.04Å; C511-C521 PolarHBondContact SG-SG 3.47Å
512N82.7Confident84.3Confident94 Ų9462.2 Ų62.250%0.50334%0.34SS..SBendtrans-70.2-25.1-173.9-69.5-24.9000112.8R501R501-N512 WeakPolarHBondContact O-CB 3.39Å; R501-N512 PolarHBondContact O-N 2.94Å; R501-N512 PolarHBondContact O-ND2 2.94Å
513L78.1Confident84.3Confident93 Ų9362.5 Ų62.549%0.48734%0.34SS..SBendtrans-135.3144.2-179.9-65.3173.3000109.5C511 R515 Y516C511-L513 VanDerWaalsContact C-N 3.27Å; C511-L513 PolarHBondContact O-N 3.39Å; L513-R515 HydrophobicContact CB-CG 3.83Å; L513-R515 HydrophobicContact CD1-CG 4.3Å; L513-R515 PolarHBondContact O-N 3.09Å; L513-Y516 HydrophobicContact CB-CD2 3.9Å; L513-Y516 HydrophobicContact CB-CE2 4.07Å; L513-Y516 HydrophobicContact CD1-CD2 4.49Å; L513-Y516 HydrophobicContact CD1-CE2 3.81Å; L513-Y516 HydrophobicContact CG-CD2 4.48Å; L513-Y516 HydrophobicContact CG-CE2 4.21Å; L513-Y516 PolarHBondContact O-N 3.06Å
514A75.5Confident84.3Confident97 Ų9758.5 Ų58.580%0.80233%0.327SS*.THydrogen-bonded Turntrans-62.3-11.9177.300000114.5Y516A514-Y516 VanDerWaalsContact C-N 3.33Å
515R76.1Confident83.8Confident77 Ų7763.5 Ų63.529%0.29134%0.34SS..THydrogen-bonded Turntrans-75.5-22.5173.670.5-178.6-74.5-150.213113.4L513 D524 R525L513-R515 HydrophobicContact CB-CG 3.83Å; L513-R515 HydrophobicContact CD1-CG 4.3Å; L513-R515 PolarHBondContact O-N 3.09Å; R515-D524 IonicContact CZ-OD1 3.17Å; R515-D524 IonicContact CZ-OD2 2.76Å; R515-D524 VanDerWaalsContact CZ-OD2 3.3Å; R515-D524 IonicContact NE-OD1 3.43Å; R515-D524 PolarHBondContact NE-OD1 3.37Å; R515-D524 IonicContact NE-OD2 2.7Å; R515-D524 IonicContact NH2-OD1 3.57Å; R515-D524 PolarHBondContact NH2-OD1 3.26Å; R515-D524 IonicContact NH2-OD2 3.6Å; R515-D524 PolarHBondContact NH2-OD2 3.29Å; R515-R525 PolarHBondContact O-N 3.35Å
516Y85.5Confident83.7Confident43 Ų4365.9 Ų65.917%0.16935%0.348CS..EExtended strand (participates in β ladder)trans-93.1124.2-179.8-58.1-48000108.5R501 L513 A514 C523 D524R501-Y516 HydrophobicContact CB-CD2 3.8Å; R501-Y516 HydrophobicContact CB-CE2 4.06Å; R501-Y516 HydrophobicContact CB-CG 4.07Å; R501-Y516 HydrophobicContact CG-CD1 4.41Å; R501-Y516 HydrophobicContact CG-CD2 4.22Å; R501-Y516 HydrophobicContact CG-CE1 4.3Å; R501-Y516 HydrophobicContact CG-CE2 4.06Å; R501-Y516 HydrophobicContact CG-CG 4.39Å; L513-Y516 HydrophobicContact CB-CD2 3.9Å; L513-Y516 HydrophobicContact CB-CE2 4.07Å; L513-Y516 HydrophobicContact CD1-CD2 4.49Å; L513-Y516 HydrophobicContact CD1-CE2 3.81Å; L513-Y516 HydrophobicContact CG-CD2 4.48Å; L513-Y516 HydrophobicContact CG-CE2 4.21Å; L513-Y516 PolarHBondContact O-N 3.06Å; A514-Y516 VanDerWaalsContact C-N 3.33Å; Y516-C523 CarbonylContact C-O 3.52Å; Y516-C523 WeakPolarHBondContact CA-O 3.31Å; Y516-D524 HydrophobicContact CD1-CB 4.05Å; Y516-D524 HydrophobicContact CE1-CB 4.12Å
517E83.3Confident83.6Confident76 Ų7666 Ų6636%0.35536%0.357SS..EExtended strand (participates in β ladder)trans-126.2169.6-176.5-67.1-177167.800109.6C521 E522 C523 R525E517-C521 CarbonylContact O-C 3.41Å; E517-C521 WeakPolarHBondContact O-CA 3.42Å; E517-E522 PolarHBondContact O-N 2.87Å; E517-C523 HydrophobicContact CB-CB 4.21Å; E517-C523 PolarHBondContact N-O 2.93Å; E517-C523 WeakPolarHBondContact O-CB 3.31Å; E517-C523 PolarHBondContact O-N 3.36Å; E517-R525 IonicContact OE1-CZ 3.36Å; E517-R525 IonicContact OE1-NE 2.63Å; E517-R525 PolarHBondContact OE1-NE 3.47Å; E517-R525 IonicContact OE1-NH1 3.84Å; E517-R525 PolarHBondContact OE1-NH1 3.34Å; E517-R525 IonicContact OE1-NH2 3.01Å; E517-R525 PolarHBondContact OE1-NH2 3.26Å; E517-R525 IonicContact OE2-CZ 3.41Å; E517-R525 IonicContact OE2-NE 2.74Å; E517-R525 PolarHBondContact OE2-NE 2.92Å; E517-R525 IonicContact OE2-NH2 3.7Å
518G86Confident83.8Confident39 Ų3965.9 Ų65.940%0.40235%0.354SS..SBendtrans102.2166.1-178.300000113.5F520 C521 E522G518-F520 PolarHBondContact O-N 3.41Å; G518-C521 PolarHBondContact O-N 2.76Å; G518-E522 VanDerWaalsContact CA-OE1 3.25Å; G518-E522 WeakPolarHBondContact CA-OE1 3.46Å; G518-E522 WeakPolarHBondContact CA-OE2 3.49Å
519T88.8Confident83.7Confident106 Ų10663.3 Ų63.365%0.6534%0.343SS*.THydrogen-bonded Turntrans-67.8-23.5-176.945.10000112.6C509 E522C509-T519 WeakPolarHBondContact CB-O 3.49Å; T519-E522 PolarHBondContact N-OE1 2.7Å; T519-E522 PolarHBondContact N-OE2 3.01Å
520F90.7Very high83.7Confident44 Ų4467.7 Ų67.719%0.19336%0.356CS..THydrogen-bonded Turntrans-120.117.2179.1-53-73.3000112.2Q488 C489 E491 C498 S499 G518 E522Q488-F520 WeakPolarHBondContact O-CE1 3.39Å; C489-F520 WeakPolarHBondContact O-CD1 3.34Å; E491-F520 HydrophobicContact CB-CD1 4.43Å; E491-F520 HydrophobicContact CB-CD2 3.82Å; E491-F520 HydrophobicContact CB-CE2 3.98Å; E491-F520 HydrophobicContact CB-CG 4.06Å; E491-F520 HydrophobicContact CB-CZ 4.34Å; E491-F520 HydrophobicContact CG-CD2 4.14Å; E491-F520 HydrophobicContact CG-CE2 4.09Å; C498-F520 CarbonylContact C-O 3.11Å; C498-F520 WeakPolarHBondContact CA-O 3.46Å; C498-F520 VanDerWaalsContact O-O 3.05Å; S499-F520 WeakPolarHBondContact CB-O 3.31Å; S499-F520 PolarHBondContact N-O 3.42Å; S499-F520 PolarHBondContact OG-O 3Å; G518-F520 PolarHBondContact O-N 3.41Å; F520-E522 VanDerWaalsContact CA-OE2 3.24Å; F520-E522 WeakPolarHBondContact CA-OE2 3.17Å; F520-E522 WeakPolarHBondContact CB-OE2 3.4Å; F520-E522 PolarHBondContact N-OE2 2.6Å; F520-E522 PolarHBondContact O-N 3.34Å
521C90.6Very high83.6Confident0 Ų063.7 Ų63.70%034%0.339CS..SBendtrans56.728.7-174.9-49.90000113.9R501 C511 E517 G518R501-C521 HydrophobicContact CB-CB 3.95Å; R501-C521 VanDerWaalsContact CD-O 3.29Å; R501-C521 WeakPolarHBondContact CD-O 3.29Å; C511-C521 WeakPolarHBondContact CA-SG 3.5Å; C511-C521 HydrophobicContact CB-CB 3.87Å; C511-C521 WeakPolarHBondContact CB-SG 3.49Å; C511-C521 PolarHBondContact N-SG 3.28Å; C511-C521 VanDerWaalsContact N-SG 3.44Å; C511-C521 WeakPolarHBondContact SG-CA 3.47Å; C511-C521 WeakPolarHBondContact SG-CB 3.23Å; C511-C521 CovalentContact SG-SG 2.04Å; C511-C521 PolarHBondContact SG-SG 3.47Å; E517-C521 CarbonylContact O-C 3.41Å; E517-C521 WeakPolarHBondContact O-CA 3.42Å; G518-C521 PolarHBondContact O-N 2.76Å
522E86.2Confident83.4Confident59 Ų5966 Ų6628%0.27636%0.355SS..  trans-73.2-30.9-174.867.8-78.8-174.600112.6S499 R501 E517 G518 T519 F520S499-E522 WeakPolarHBondContact OG-CA 3.34Å; R501-E522 PolarHBondContact NH1-O 3.23Å; E517-E522 PolarHBondContact O-N 2.87Å; G518-E522 VanDerWaalsContact CA-OE1 3.25Å; G518-E522 WeakPolarHBondContact CA-OE1 3.46Å; G518-E522 WeakPolarHBondContact CA-OE2 3.49Å; T519-E522 PolarHBondContact N-OE1 2.7Å; T519-E522 PolarHBondContact N-OE2 3.01Å; F520-E522 VanDerWaalsContact CA-OE2 3.24Å; F520-E522 WeakPolarHBondContact CA-OE2 3.17Å; F520-E522 WeakPolarHBondContact CB-OE2 3.4Å; F520-E522 PolarHBondContact N-OE2 2.6Å; F520-E522 PolarHBondContact O-N 3.34Å
523C86.1Confident83.2Confident21 Ų2166 Ų6614%0.14236%0.355CS..EExtended strand (participates in β ladder)trans-86.6140.2-177.4-55.80000111.3Y516 E517 C548Y516-C523 CarbonylContact C-O 3.52Å; Y516-C523 WeakPolarHBondContact CA-O 3.31Å; E517-C523 HydrophobicContact CB-CB 4.21Å; E517-C523 PolarHBondContact N-O 2.93Å; E517-C523 WeakPolarHBondContact O-CB 3.31Å; E517-C523 PolarHBondContact O-N 3.36Å; C523-C548 WeakPolarHBondContact CA-SG 3.32Å; C523-C548 HydrophobicContact CB-CB 3.83Å; C523-C548 WeakPolarHBondContact CB-SG 3.34Å; C523-C548 WeakPolarHBondContact SG-CB 3.49Å; C523-C548 CovalentContact SG-SG 2.03Å; C523-C548 PolarHBondContact SG-SG 3.29Å
524D84.9Confident83.4Confident28 Ų2864 Ų6415%0.1535%0.345CS..EExtended strand (participates in β ladder)trans-123.7112.1171.4177.76.7000110.1R515 Y516 H526 G527R515-D524 IonicContact CZ-OD1 3.17Å; R515-D524 IonicContact CZ-OD2 2.76Å; R515-D524 VanDerWaalsContact CZ-OD2 3.3Å; R515-D524 IonicContact NE-OD1 3.43Å; R515-D524 PolarHBondContact NE-OD1 3.37Å; R515-D524 IonicContact NE-OD2 2.7Å; R515-D524 IonicContact NH2-OD1 3.57Å; R515-D524 PolarHBondContact NH2-OD1 3.26Å; R515-D524 IonicContact NH2-OD2 3.6Å; R515-D524 PolarHBondContact NH2-OD2 3.29Å; Y516-D524 HydrophobicContact CD1-CB 4.05Å; Y516-D524 HydrophobicContact CE1-CB 4.12Å; D524-H526 PolarHBondContact O-N 2.86Å; D524-H526 PolarHBondContact OD1-N 3.29Å; D524-G527 PolarHBondContact O-N 2.81Å
525R75.5Confident83.7Confident148 Ų14865 Ų6556%0.55834%0.337SS*.THydrogen-bonded Turntrans-58.4-19.8178.4-92.3-177.1166.5177.7-3.6114.7R515 E517R515-R525 PolarHBondContact O-N 3.35Å; E517-R525 IonicContact OE1-CZ 3.36Å; E517-R525 IonicContact OE1-NE 2.63Å; E517-R525 PolarHBondContact OE1-NE 3.47Å; E517-R525 IonicContact OE1-NH1 3.84Å; E517-R525 PolarHBondContact OE1-NH1 3.34Å; E517-R525 IonicContact OE1-NH2 3.01Å; E517-R525 PolarHBondContact OE1-NH2 3.26Å; E517-R525 IonicContact OE2-CZ 3.41Å; E517-R525 IonicContact OE2-NE 2.74Å; E517-R525 PolarHBondContact OE2-NE 2.92Å; E517-R525 IonicContact OE2-NH2 3.7Å
526H77.3Confident84.2Confident93 Ų9365.5 Ų65.543%0.43134%0.343SS..THydrogen-bonded Turntrans-107.911.9178.2-61.584.9000112.7D524 C528 V537D524-H526 PolarHBondContact O-N 2.86Å; D524-H526 PolarHBondContact OD1-N 3.29Å; H526-C528 VanDerWaalsContact C-N 3.31Å; H526-V537 HydrophobicContact CB-CG2 4.47Å
527G78.3Confident84.3Confident48 Ų4864.6 Ų64.650%0.49534%0.342SS..  trans-73.4-18.8178.700000114.1D524D524-G527 PolarHBondContact O-N 2.81Å
528C86.5Confident84.6Confident6 Ų661 Ų614%0.04133%0.325CS..SBendtrans-77.2157.1178.7-57.40000112.8H526 V537 C538 C546 T551H526-C528 VanDerWaalsContact C-N 3.31Å; C528-V537 HydrophobicContact CB-CG1 3.72Å; C528-C538 VanDerWaalsContact CB-SG 3.58Å; C528-C546 HydrophobicContact CB-CB 3.73Å; C528-C546 WeakPolarHBondContact CB-SG 3.35Å; C528-C546 PolarHBondContact N-SG 3.16Å; C528-C546 VanDerWaalsContact N-SG 3.41Å; C528-C546 WeakPolarHBondContact SG-CA 3.43Å; C528-C546 WeakPolarHBondContact SG-CB 3.41Å; C528-C546 CovalentContact SG-SG 2.02Å; C528-C546 PolarHBondContact SG-SG 3.16Å; C528-T551 PolarHBondContact SG-O 2.79Å; C528-T551 VanDerWaalsContact SG-O 3.41Å
529K85.9Confident84.6Confident113 Ų11359.2 Ų59.249%0.49131%0.307SS..PPolyproline II helixtrans-62.6146.7176.8-61.1-179.5-172.3174.90110.9C538 D561 R562K529-C538 PolarHBondContact O-N 3.41Å; K529-C538 VanDerWaalsContact O-N 3.12Å; K529-D561 WeakPolarHBondContact CD-OD2 3.4Å; K529-D561 IonicContact NZ-OD2 3.94Å; K529-D561 PolarHBondContact NZ-OD2 3.41Å; K529-R562 HydrophobicContact CB-CG 3.7Å; K529-R562 HydrophobicContact CD-CG 4.45Å
530R88.3Confident84.6Confident117 Ų11754.4 Ų54.444%0.44228%0.278SS..BIsolated β-bridgetrans-90.6143176.8-61.5178.9117.484.90.4110N535 Q536 V537 R562R530-N535 WeakPolarHBondContact CD-O 3.33Å; R530-N535 PolarHBondContact NE-O 3.17Å; R530-Q536 CarbonylContact C-O 3.33Å; R530-Q536 VanDerWaalsContact CA-O 3.25Å; R530-Q536 WeakPolarHBondContact CA-O 3.01Å; R530-V537 HydrophobicContact CG-CG2 4.09Å; R530-R562 WeakPolarHBondContact O-CD 3.47Å
531A82.9Confident84.4Confident0 Ų056.7 Ų56.70%030%0.297CS..PPolyproline II helixtrans-64.1138.517300000110.3D533 N535 Q536 D564A531-D533 WeakPolarHBondContact CB-OD1 3.25Å; A531-D533 PolarHBondContact O-N 3.43Å; A531-N535 VanDerWaalsContact O-CA 3.29Å; A531-N535 WeakPolarHBondContact O-CA 3.23Å; A531-N535 PolarHBondContact O-N 3.48Å; A531-Q536 PolarHBondContact N-O 3.42Å; A531-D564 HydrophobicContact CB-CB 3.85Å
532S81.5Confident84.3Confident83 Ų8363.9 Ų63.958%0.5833%0.331SS*.THydrogen-bonded Turntrans-67.2-24-174.2-64.80000113.4R562S532-R562 PolarHBondContact OG-NH1 3.27Å
533D79.2Confident84.4Confident95 Ų9563.3 Ų63.351%0.50833%0.326SS..THydrogen-bonded Turntrans-88.8-37.5-172.465.4-42.2000113.7A531 R543A531-D533 WeakPolarHBondContact CB-OD1 3.25Å; A531-D533 PolarHBondContact O-N 3.43Å; D533-R543 VanDerWaalsContact CG-NH1 3.31Å; D533-R543 IonicContact OD1-NH1 2.81Å; D533-R543 PolarHBondContact OD1-NH1 3.2Å; D533-R543 IonicContact OD2-CZ 2.92Å; D533-R543 IonicContact OD2-NH1 3.24Å; D533-R543 PolarHBondContact OD2-NH1 2.97Å; D533-R543 IonicContact OD2-NH2 3.32Å; D533-R543 PolarHBondContact OD2-NH2 2.81Å
534D81.8Confident84.6Confident52 Ų5262.5 Ų62.528%0.27832%0.321SS..THydrogen-bonded Turntrans-120.2-0.3-177.672.70.4000114.5Q536D534-Q536 HydrophobicContact CB-CG 4.31Å; D534-Q536 PolarHBondContact O-N 2.77Å; D534-Q536 VanDerWaalsContact O-N 3.12Å; D534-Q536 VanDerWaalsContact OD1-CB 3.29Å; D534-Q536 WeakPolarHBondContact OD1-CB 3.29Å; D534-Q536 PolarHBondContact OD1-N 2.89Å; D534-Q536 WeakPolarHBondContact OD2-CG 3.13Å; D534-Q536 PolarHBondContact OD2-NE2 2.91Å
535N82.3Confident84.9Confident116 Ų11665 Ų6562%0.6234%0.337SS*.  trans54.924.3-176-90.9-27000113.8R530 A531R530-N535 WeakPolarHBondContact CD-O 3.33Å; R530-N535 PolarHBondContact NE-O 3.17Å; A531-N535 VanDerWaalsContact O-CA 3.29Å; A531-N535 WeakPolarHBondContact O-CA 3.23Å; A531-N535 PolarHBondContact O-N 3.48Å
536Q87.5Confident85.5Confident89 Ų8959.1 Ų59.142%0.41632%0.319SS..  trans-92143.6174.3-61.9-172.267.800111R530 A531 D534 C538 G539R530-Q536 CarbonylContact C-O 3.33Å; R530-Q536 VanDerWaalsContact CA-O 3.25Å; R530-Q536 WeakPolarHBondContact CA-O 3.01Å; A531-Q536 PolarHBondContact N-O 3.42Å; D534-Q536 HydrophobicContact CB-CG 4.31Å; D534-Q536 PolarHBondContact O-N 2.77Å; D534-Q536 VanDerWaalsContact O-N 3.12Å; D534-Q536 VanDerWaalsContact OD1-CB 3.29Å; D534-Q536 WeakPolarHBondContact OD1-CB 3.29Å; D534-Q536 PolarHBondContact OD1-N 2.89Å; D534-Q536 WeakPolarHBondContact OD2-CG 3.13Å; D534-Q536 PolarHBondContact OD2-NE2 2.91Å; Q536-C538 PolarHBondContact O-N 2.98Å; Q536-G539 PolarHBondContact O-N 3.49Å; Q536-G539 VanDerWaalsContact O-N 3.12Å
537V86.9Confident85.9Confident24 Ų2458.3 Ų58.315%0.14532%0.315CS..BIsolated β-bridgetrans-61122.9176-1780000108.3H526 C528 R530 G539 G540 C546H526-V537 HydrophobicContact CB-CG2 4.47Å; C528-V537 HydrophobicContact CB-CG1 3.72Å; R530-V537 HydrophobicContact CG-CG2 4.09Å; V537-G539 PolarHBondContact O-N 3.05Å; V537-G540 PolarHBondContact O-N 3.33Å; V537-C546 HydrophobicContact CG1-CB 3.91Å
538C89.8Confident86.1Confident0 Ų059.4 Ų59.40%031%0.314CS..THydrogen-bonded Turntrans55.232-175.2-520000115.1C528 K529 Q536 G540 G544 C552 R562C528-C538 VanDerWaalsContact CB-SG 3.58Å; K529-C538 PolarHBondContact O-N 3.41Å; K529-C538 VanDerWaalsContact O-N 3.12Å; Q536-C538 PolarHBondContact O-N 2.98Å; C538-G540 PolarHBondContact O-N 2.92Å; C538-G544 WeakPolarHBondContact O-CA 3.21Å; C538-G544 PolarHBondContact O-N 3.36Å; C538-G544 VanDerWaalsContact O-N 3.09Å; C538-C552 WeakPolarHBondContact CA-SG 3.47Å; C538-C552 HydrophobicContact CB-CB 3.62Å; C538-C552 WeakPolarHBondContact CB-SG 3.15Å; C538-C552 WeakPolarHBondContact SG-CA 2.98Å; C538-C552 WeakPolarHBondContact SG-CB 3.4Å; C538-C552 CovalentContact SG-SG 2.03Å; C538-C552 PolarHBondContact SG-SG 2.89Å; C538-R562 CarbonylContact C-O 2.98Å; C538-R562 VanDerWaalsContact CA-O 3.31Å; C538-R562 WeakPolarHBondContact CA-O 3.38Å
539G86.8Confident85.8Confident2 Ų264.8 Ų64.82%0.02134%0.343CS..THydrogen-bonded Turntrans6916.8-176.900000113.8Q536 V537 R543 R562Q536-G539 PolarHBondContact O-N 3.49Å; Q536-G539 VanDerWaalsContact O-N 3.12Å; V537-G539 PolarHBondContact O-N 3.05Å; G539-R543 WeakPolarHBondContact O-CB 3.21Å; G539-R543 WeakPolarHBondContact O-CD 3.44Å; G539-R543 VanDerWaalsContact O-CG 3.26Å; G539-R543 WeakPolarHBondContact O-CG 3.43Å; G539-R562 PolarHBondContact N-O 3.16Å
540G87.4Confident85.7Confident5 Ų561.1 Ų61.15%0.05234%0.337CS..  trans77.5173.3-177.900000113.4V537 C538 Q542 R543 G544V537-G540 PolarHBondContact O-N 3.33Å; C538-G540 PolarHBondContact O-N 2.92Å; G540-Q542 PolarHBondContact O-N 3.26Å; G540-R543 PolarHBondContact O-N 3.38Å; G540-G544 PolarHBondContact O-N 2.78Å; G540-G544 VanDerWaalsContact O-O 3.06Å
541P87.2Confident85.6Confident91 Ų9159 Ų5959%0.59134%0.337SS*.THydrogen-bonded Turntrans-64.2-12.4-173.625.8-34.5000113.7K555P541-K555 WeakPolarHBondContact O-CE 3.46Å; P541-K555 PolarHBondContact O-NZ 3.2Å
542Q87.4Confident86Confident151 Ų15159.9 Ų59.971%0.70634%0.343SS*.THydrogen-bonded Turntrans-83.3-20.8175.3-60.4-57.9-2800113.1G540 K555G540-Q542 PolarHBondContact O-N 3.26Å; Q542-K555 VanDerWaalsContact O-CD 3.25Å; Q542-K555 WeakPolarHBondContact O-CD 3.4Å
543R89Confident86.4Confident48 Ų4861.8 Ų61.818%0.18134%0.343CS..THydrogen-bonded Turntrans-115.6-32.1-175.5-56-174-172-178.17.5113.5D533 G539 G540 K555 Y558 C563D533-R543 VanDerWaalsContact CG-NH1 3.31Å; D533-R543 IonicContact OD1-NH1 2.81Å; D533-R543 PolarHBondContact OD1-NH1 3.2Å; D533-R543 IonicContact OD2-CZ 2.92Å; D533-R543 IonicContact OD2-NH1 3.24Å; D533-R543 PolarHBondContact OD2-NH1 2.97Å; D533-R543 IonicContact OD2-NH2 3.32Å; D533-R543 PolarHBondContact OD2-NH2 2.81Å; G539-R543 WeakPolarHBondContact O-CB 3.21Å; G539-R543 WeakPolarHBondContact O-CD 3.44Å; G539-R543 VanDerWaalsContact O-CG 3.26Å; G539-R543 WeakPolarHBondContact O-CG 3.43Å; G540-R543 PolarHBondContact O-N 3.38Å; R543-K555 WeakPolarHBondContact O-CB 3.29Å; R543-K555 PolarHBondContact O-N 2.94Å; R543-Y558 HydrophobicContact CB-CD1 4.28Å; R543-Y558 HydrophobicContact CB-CD2 4.2Å; R543-Y558 HydrophobicContact CB-CE2 4.46Å; R543-Y558 HydrophobicContact CB-CG 4.1Å; R543-Y558 HydrophobicContact CG-CD1 4.03Å; R543-Y558 HydrophobicContact CG-CD2 4.2Å; R543-Y558 HydrophobicContact CG-CE1 3.81Å; R543-Y558 HydrophobicContact CG-CE2 3.98Å; R543-Y558 HydrophobicContact CG-CG 4.22Å; R543-C563 HydrophobicContact CB-CB 4.21Å
544G90.6Very high87Confident3 Ų359.1 Ų59.13%0.03133%0.331CS..EExtended strand (participates in β ladder)trans-165.5168.1179.200000114.7C538 G540 E553C538-G544 WeakPolarHBondContact O-CA 3.21Å; C538-G544 PolarHBondContact O-N 3.36Å; C538-G544 VanDerWaalsContact O-N 3.09Å; G540-G544 PolarHBondContact O-N 2.78Å; G540-G544 VanDerWaalsContact O-O 3.06Å; G544-E553 CarbonylContact C-O 3.08Å; G544-E553 WeakPolarHBondContact CA-O 3.23Å
545T90.4Very high87.5Confident80 Ų8060.8 Ų60.849%0.49134%0.336SS..EExtended strand (participates in β ladder)trans-123133.2176-53.20000109.9E553T545-E553 PolarHBondContact N-O 3.41Å; T545-E553 PolarHBondContact O-N 3.43Å
546C87.7Confident87.9Confident26 Ų2661.5 Ų61.518%0.17635%0.347CS..EExtended strand (participates in β ladder)trans-77.1122.8178-179.80000111C528 V537C528-C546 HydrophobicContact CB-CB 3.73Å; C528-C546 WeakPolarHBondContact CB-SG 3.35Å; C528-C546 PolarHBondContact N-SG 3.16Å; C528-C546 VanDerWaalsContact N-SG 3.41Å; C528-C546 WeakPolarHBondContact SG-CA 3.43Å; C528-C546 WeakPolarHBondContact SG-CB 3.41Å; C528-C546 CovalentContact SG-SG 2.02Å; C528-C546 PolarHBondContact SG-SG 3.16Å; V537-C546 HydrophobicContact CG1-CB 3.91Å
547Q87.1Confident87.8Confident76 Ų7658.5 Ų58.536%0.35534%0.34SS..  trans-88.4153176.3-62.7-65-15.800110.9N549 G550 T551 E553Q547-N549 VanDerWaalsContact CB-OD1 3.31Å; Q547-N549 WeakPolarHBondContact CB-OD1 3.26Å; Q547-N549 PolarHBondContact O-N 3.31Å; Q547-N549 VanDerWaalsContact O-N 3.09Å; Q547-G550 PolarHBondContact O-N 2.95Å; Q547-T551 VanDerWaalsContact CB-O 3.31Å; Q547-T551 WeakPolarHBondContact CB-O 2.98Å; Q547-T551 PolarHBondContact N-O 3.31Å; Q547-E553 HydrophobicContact CG-CB 4.23Å; Q547-E553 PolarHBondContact NE2-OE2 2.97Å
548C81.1Confident88Confident71 Ų7160.1 Ų60.148%0.4834%0.344SS..THydrogen-bonded Turntrans-58.5-26.3-175.8-177.80000113.8C523 G550C523-C548 WeakPolarHBondContact CA-SG 3.32Å; C523-C548 HydrophobicContact CB-CB 3.83Å; C523-C548 WeakPolarHBondContact CB-SG 3.34Å; C523-C548 WeakPolarHBondContact SG-CB 3.49Å; C523-C548 CovalentContact SG-SG 2.03Å; C523-C548 PolarHBondContact SG-SG 3.29Å; C548-G550 PolarHBondContact O-N 3.11Å
549N82.1Confident87.9Confident119 Ų11962.6 Ų62.664%0.63636%0.359SS*.THydrogen-bonded Turntrans-75.51.8174.869.6-10.6000114.4Q547 T551Q547-N549 VanDerWaalsContact CB-OD1 3.31Å; Q547-N549 WeakPolarHBondContact CB-OD1 3.26Å; Q547-N549 PolarHBondContact O-N 3.31Å; Q547-N549 VanDerWaalsContact O-N 3.09Å; N549-T551 VanDerWaalsContact CG-OG1 3.24Å; N549-T551 PolarHBondContact ND2-OG1 3.41Å; N549-T551 VanDerWaalsContact ND2-OG1 3.08Å; N549-T551 WeakPolarHBondContact OD1-CB 3.47Å; N549-T551 PolarHBondContact OD1-N 3.46Å; N549-T551 PolarHBondContact OD1-OG1 3.04Å
550G81.8Confident88Confident36 Ų3664.5 Ų64.537%0.37138%0.379SS..SBendtrans83.411.1-178.100000115.1Q547 C548Q547-G550 PolarHBondContact O-N 2.95Å; C548-G550 PolarHBondContact O-N 3.11Å
551T87.7Confident88.1Confident72 Ų7268.5 Ų68.544%0.44240%0.399SS..  trans-99.7145.8176.162.70000112.2C528 Q547 N549C528-T551 PolarHBondContact SG-O 2.79Å; C528-T551 VanDerWaalsContact SG-O 3.41Å; Q547-T551 VanDerWaalsContact CB-O 3.31Å; Q547-T551 WeakPolarHBondContact CB-O 2.98Å; Q547-T551 PolarHBondContact N-O 3.31Å; N549-T551 VanDerWaalsContact CG-OG1 3.24Å; N549-T551 PolarHBondContact ND2-OG1 3.41Å; N549-T551 VanDerWaalsContact ND2-OG1 3.08Å; N549-T551 WeakPolarHBondContact OD1-CB 3.47Å; N549-T551 PolarHBondContact OD1-N 3.46Å; N549-T551 PolarHBondContact OD1-OG1 3.04Å
552C90.4Very high88.2Confident19 Ų1968 Ų6813%0.12839%0.386CS..EExtended strand (participates in β ladder)trans-89.6125.7174.2-68.70000110.6C538 D561C538-C552 WeakPolarHBondContact CA-SG 3.47Å; C538-C552 HydrophobicContact CB-CB 3.62Å; C538-C552 WeakPolarHBondContact CB-SG 3.15Å; C538-C552 WeakPolarHBondContact SG-CA 2.98Å; C538-C552 WeakPolarHBondContact SG-CB 3.4Å; C538-C552 CovalentContact SG-SG 2.03Å; C538-C552 PolarHBondContact SG-SG 2.89Å; C552-D561 PolarHBondContact SG-O 3.17Å
553E91Very high88.4Confident122 Ų12260.9 Ų60.957%0.5735%0.352SS*.EExtended strand (participates in β ladder)trans-88.5110.6166.6-173-179.1-175.900109G544 T545 Q547G544-E553 CarbonylContact C-O 3.08Å; G544-E553 WeakPolarHBondContact CA-O 3.23Å; T545-E553 PolarHBondContact N-O 3.41Å; T545-E553 PolarHBondContact O-N 3.43Å; Q547-E553 HydrophobicContact CG-CB 4.23Å; Q547-E553 PolarHBondContact NE2-OE2 2.97Å
554C92Very high88.3Confident40 Ų4060.9 Ų60.927%0.2736%0.356SS..EExtended strand (participates in β ladder)trans-83.5140.1-176.5-540000112.4Y558 G560 C563C554-Y558 WeakPolarHBondContact CB-O 3.47Å; C554-G560 PolarHBondContact SG-O 3.3Å; C554-C563 WeakPolarHBondContact CA-SG 3.44Å; C554-C563 HydrophobicContact CB-CB 3.74Å; C554-C563 WeakPolarHBondContact CB-SG 3.48Å; C554-C563 WeakPolarHBondContact SG-CA 3.29Å; C554-C563 WeakPolarHBondContact SG-CB 3.11Å; C554-C563 CovalentContact SG-SG 2.04Å; C554-C563 PolarHBondContact SG-SG 2.61Å
555K91.8Very high88Confident87 Ų8761.8 Ų61.838%0.37836%0.362SS..PPolyproline II helixtrans-73.2154.7172.3-74.9178.1165.2-174.50110.4P541 Q542 R543 G557 Y558P541-K555 WeakPolarHBondContact O-CE 3.46Å; P541-K555 PolarHBondContact O-NZ 3.2Å; Q542-K555 VanDerWaalsContact O-CD 3.25Å; Q542-K555 WeakPolarHBondContact O-CD 3.4Å; R543-K555 WeakPolarHBondContact O-CB 3.29Å; R543-K555 PolarHBondContact O-N 2.94Å; K555-G557 PolarHBondContact O-N 2.9Å; K555-Y558 PolarHBondContact O-N 2.9Å; K555-Y558 VanDerWaalsContact O-N 3.09Å
556P90.4Very high87.8Confident131 Ų13160.7 Ų60.785%0.85135%0.351SS*.THydrogen-bonded Turntrans-51.7134179.2-25.733.6000112.5
557G86.1Confident87.5Confident26 Ų2665.2 Ų65.227%0.26837%0.37SS..THydrogen-bonded Turntrans92.2-7-17600000115.1K555 E567K555-G557 PolarHBondContact O-N 2.9Å; G557-E567 WeakPolarHBondContact CA-OE2 3.31Å; G557-E567 PolarHBondContact N-OE2 3.26Å; G557-E567 PolarHBondContact O-N 3.21Å
558Y89.3Confident87.2Confident58 Ų5863.9 Ų63.923%0.22737%0.369CS..EExtended strand (participates in β ladder)trans-123.7139174.3-63.5-85.5000110.9R543 C554 K555 C565 M566R543-Y558 HydrophobicContact CB-CD1 4.28Å; R543-Y558 HydrophobicContact CB-CD2 4.2Å; R543-Y558 HydrophobicContact CB-CE2 4.46Å; R543-Y558 HydrophobicContact CB-CG 4.1Å; R543-Y558 HydrophobicContact CG-CD1 4.03Å; R543-Y558 HydrophobicContact CG-CD2 4.2Å; R543-Y558 HydrophobicContact CG-CE1 3.81Å; R543-Y558 HydrophobicContact CG-CE2 3.98Å; R543-Y558 HydrophobicContact CG-CG 4.22Å; C554-Y558 WeakPolarHBondContact CB-O 3.47Å; K555-Y558 PolarHBondContact O-N 2.9Å; K555-Y558 VanDerWaalsContact O-N 3.09Å; Y558-C565 CarbonylContact C-O 3.37Å; Y558-C565 VanDerWaalsContact CA-O 3.31Å; Y558-C565 WeakPolarHBondContact CA-O 3.42Å; Y558-M566 HydrophobicContact CE1-CE 4.08Å
559T88.9Confident87.2Confident51 Ų5165 Ų6531%0.31337%0.367SS..EExtended strand (participates in β ladder)trans-135.5177.6-179.961.10000110.6C563 C565 E567T559-C563 WeakPolarHBondContact O-CA 3.16Å; T559-C565 PolarHBondContact N-O 3.22Å; T559-C565 WeakPolarHBondContact O-CB 3.34Å; T559-C565 PolarHBondContact O-N 3.41Å; T559-E567 HydrophobicContact CG2-CG 3.63Å; T559-E567 WeakPolarHBondContact CG2-OE1 3.49Å
560G87.7Confident87.3Confident43 Ų4367.6 Ų67.644%0.44337%0.373SS..SBendtrans95.7164.1-176.300000112.8C554 R562 C563C554-G560 PolarHBondContact SG-O 3.3Å; G560-R562 PolarHBondContact O-N 2.89Å; G560-R562 VanDerWaalsContact O-N 3.16Å; G560-C563 PolarHBondContact O-N 2.99Å
561D89.8Confident87.2Confident88 Ų8870.6 Ų70.647%0.47138%0.377SS..THydrogen-bonded Turntrans-70.1-7.9-179.967.6-24.2000113.4K529 C552K529-D561 WeakPolarHBondContact CD-OD2 3.4Å; K529-D561 IonicContact NZ-OD2 3.94Å; K529-D561 PolarHBondContact NZ-OD2 3.41Å; C552-D561 PolarHBondContact SG-O 3.17Å
562R90.4Very high87.2Confident82 Ų8267.2 Ų67.231%0.30936%0.356SS..THydrogen-bonded Turntrans-119.5-3.4179.2-63163.9-174.1-153.81.2113.8K529 R530 S532 C538 G539 G560 D564K529-R562 HydrophobicContact CB-CG 3.7Å; K529-R562 HydrophobicContact CD-CG 4.45Å; R530-R562 WeakPolarHBondContact O-CD 3.47Å; S532-R562 PolarHBondContact OG-NH1 3.27Å; C538-R562 CarbonylContact C-O 2.98Å; C538-R562 VanDerWaalsContact CA-O 3.31Å; C538-R562 WeakPolarHBondContact CA-O 3.38Å; G539-R562 PolarHBondContact N-O 3.16Å; G560-R562 PolarHBondContact O-N 2.89Å; G560-R562 VanDerWaalsContact O-N 3.16Å; R562-D564 HydrophobicContact CB-CB 4.36Å; R562-D564 PolarHBondContact O-N 2.8Å
563C91.2Very high86.9Confident0 Ų068.9 Ų68.90%036%0.363CS..SBendtrans56.132-172.1-450000114.2R543 C554 T559 G560R543-C563 HydrophobicContact CB-CB 4.21Å; C554-C563 WeakPolarHBondContact CA-SG 3.44Å; C554-C563 HydrophobicContact CB-CB 3.74Å; C554-C563 WeakPolarHBondContact CB-SG 3.48Å; C554-C563 WeakPolarHBondContact SG-CA 3.29Å; C554-C563 WeakPolarHBondContact SG-CB 3.11Å; C554-C563 CovalentContact SG-SG 2.04Å; C554-C563 PolarHBondContact SG-SG 2.61Å; T559-C563 WeakPolarHBondContact O-CA 3.16Å; G560-C563 PolarHBondContact O-N 2.99Å
564D86.3Confident86.5Confident48 Ų4865.3 Ų65.326%0.25735%0.348SS..  trans-93.4-22.4178.753.1-7.6000113.3A531 R562 M566A531-D564 HydrophobicContact CB-CB 3.85Å; R562-D564 HydrophobicContact CB-CB 4.36Å; R562-D564 PolarHBondContact O-N 2.8Å; D564-M566 PolarHBondContact O-N 2.72Å
565C85.9Confident86.1Confident23 Ų2368.7 Ų68.716%0.15537%0.37CS..EExtended strand (participates in β ladder)trans-83.4117.6-179.5-169.90000111.5Y558 T559 C591Y558-C565 CarbonylContact C-O 3.37Å; Y558-C565 VanDerWaalsContact CA-O 3.31Å; Y558-C565 WeakPolarHBondContact CA-O 3.42Å; T559-C565 PolarHBondContact N-O 3.22Å; T559-C565 WeakPolarHBondContact O-CB 3.34Å; T559-C565 PolarHBondContact O-N 3.41Å; C565-C591 HydrophobicContact CB-CB 3.94Å; C565-C591 WeakPolarHBondContact CB-SG 3.38Å; C565-C591 WeakPolarHBondContact SG-CA 3.37Å; C565-C591 WeakPolarHBondContact SG-CB 3.28Å; C565-C591 CovalentContact SG-SG 2.04Å; C565-C591 PolarHBondContact SG-SG 2.9Å
566M84.5Confident85.6Confident56 Ų5671.8 Ų71.828%0.27639%0.391SS..EExtended strand (participates in β ladder)trans-82.4130.5175.4-174.5178.4-71.700111Y558 D564 S568Y558-M566 HydrophobicContact CE1-CE 4.08Å; D564-M566 PolarHBondContact O-N 2.72Å; M566-S568 VanDerWaalsContact C-N 3.3Å; M566-S568 PolarHBondContact O-N 2.9Å
567E83Confident85.2Confident122 Ų12269.6 Ų69.657%0.5737%0.371SS*.  trans-72.4-21.1178.3-67-177149.600113.4G557 T559 E569G557-E567 WeakPolarHBondContact CA-OE2 3.31Å; G557-E567 PolarHBondContact N-OE2 3.26Å; G557-E567 PolarHBondContact O-N 3.21Å; T559-E567 HydrophobicContact CG2-CG 3.63Å; T559-E567 WeakPolarHBondContact CG2-OE1 3.49Å; E567-E569 PolarHBondContact O-N 3.39Å
568S81Confident84.9Confident48 Ų4872.8 Ų72.834%0.33639%0.388SS..  trans-78115.6-176.3163.70000112.6M566 K570M566-S568 VanDerWaalsContact C-N 3.3Å; M566-S568 PolarHBondContact O-N 2.9Å; S568-K570 VanDerWaalsContact C-N 3.28Å; S568-K570 PolarHBondContact O-N 2.86Å; S568-K570 PolarHBondContact OG-N 3.26Å
569E81Confident84.5Confident94 Ų9475.8 Ų75.844%0.43942%0.417SS..G310 helixtrans-81.11.9177.3-54.4179.1118.400114.7E567 Q571 C572 K582E567-E569 PolarHBondContact O-N 3.39Å; E569-Q571 PolarHBondContact O-N 3.49Å; E569-Q571 VanDerWaalsContact O-N 3.15Å; E569-C572 PolarHBondContact O-N 2.03Å; E569-C572 VanDerWaalsContact O-N 3.1Å; E569-K582 IonicContact OE1-NZ 2.94Å; E569-K582 PolarHBondContact OE1-NZ 3.33Å; E569-K582 WeakPolarHBondContact OE2-CE 3.45Å; E569-K582 IonicContact OE2-NZ 2.63Å; E569-K582 PolarHBondContact OE2-NZ 3.31Å
570K82.3Confident84.2Confident173 Ų17374.2 Ų74.275%0.75241%0.411SS*.G310 helixtrans-58-30.3-173.7-72.8-176.6178178.10114.2S568 C572 I573S568-K570 VanDerWaalsContact C-N 3.28Å; S568-K570 PolarHBondContact O-N 2.86Å; S568-K570 PolarHBondContact OG-N 3.26Å; K570-C572 VanDerWaalsContact C-N 3.28Å; K570-C572 PolarHBondContact O-N 2.97Å; K570-I573 PolarHBondContact O-N 2.77Å
571Q80.3Confident84.1Confident100 Ų10076.2 Ų76.247%0.46742%0.416SS..G310 helixtrans-72.3-21-178.8-71.5177.9-35.100112.9E569 I573 G592 H603E569-Q571 PolarHBondContact O-N 3.49Å; E569-Q571 VanDerWaalsContact O-N 3.15Å; Q571-I573 VanDerWaalsContact C-N 3.3Å; Q571-I573 PolarHBondContact O-N 3.25Å; Q571-G592 WeakPolarHBondContact CB-O 3.47Å; Q571-H603 PolarHBondContact O-CE1 2.87Å
572C87Confident84Confident0 Ų076 Ų760%041%0.411CS..G310 helixtrans-85.1-0.3179.1-62.40000114E569 K570 K582 C583 C589 G592E569-C572 PolarHBondContact O-N 2.03Å; E569-C572 VanDerWaalsContact O-N 3.1Å; K570-C572 VanDerWaalsContact C-N 3.28Å; K570-C572 PolarHBondContact O-N 2.97Å; C572-K582 WeakPolarHBondContact O-CA 3.33Å; C572-C583 PolarHBondContact O-N 2.71Å; C572-C589 HydrophobicContact CB-CB 3.53Å; C572-C589 WeakPolarHBondContact CB-SG 3.45Å; C572-C589 WeakPolarHBondContact SG-CB 3.49Å; C572-C589 CovalentContact SG-SG 2.03Å; C572-C589 PolarHBondContact SG-SG 3.24Å; C572-G592 VanDerWaalsContact SG-C 3.51Å; C572-G592 PolarHBondContact SG-O 3.29Å
573I85.6Confident83.9Confident54 Ų5472.1 Ų72.128%0.27740%0.396SS..SBendtrans-106.1131-178.8-57.8173.6000108.1K570 Q571 P575 K582K570-I573 PolarHBondContact O-N 2.77Å; Q571-I573 VanDerWaalsContact C-N 3.3Å; Q571-I573 PolarHBondContact O-N 3.25Å; I573-P575 WeakPolarHBondContact O-CD 3.34Å; I573-K582 HydrophobicContact CG1-CG 4.15Å
574D82.7Confident83.6Confident48 Ų4874.1 Ų74.126%0.25741%0.41SS..  trans-64.1119.6176.3-172.9-16.7000110.3N576 N577 L604D574-N576 PolarHBondContact O-N 2.75Å; D574-N576 WeakPolarHBondContact OD1-CB 3.32Å; D574-N576 PolarHBondContact OD1-N 3.28Å; D574-N577 HydrophobicContact CB-CB 4.34Å; D574-N577 CarbonylContact O-C 3.52Å; D574-N577 PolarHBondContact O-N 3.19Å; D574-L604 HydrophobicContact CB-CD1 3.85Å
575P82.7Confident83.6Confident110 Ų11074.1 Ų74.171%0.71442%0.422SS*.THydrogen-bonded Turntrans-59.1-27.7177.1-21.732.3000113.5I573I573-P575 WeakPolarHBondContact O-CD 3.34Å
576N82Confident83.6Confident153 Ų15377.8 Ų77.882%0.81843%0.432SS*.THydrogen-bonded Turntrans-84-17.3179.1-60.6-48.1000112.6D574D574-N576 PolarHBondContact O-N 2.75Å; D574-N576 WeakPolarHBondContact OD1-CB 3.32Å; D574-N576 PolarHBondContact OD1-N 3.28Å
577N81.3Confident83.7Confident84 Ų8476 Ų7645%0.44943%0.428SS..  trans-137.770.1175.5-170.819.4000111D574 S579 G580D574-N577 HydrophobicContact CB-CB 4.34Å; D574-N577 CarbonylContact O-C 3.52Å; D574-N577 PolarHBondContact O-N 3.19Å; N577-S579 PolarHBondContact O-N 3.04Å; N577-S579 VanDerWaalsContact O-N 3.16Å; N577-G580 WeakPolarHBondContact O-CA 3.41Å; N577-G580 PolarHBondContact O-N 3.09Å
578P79.8Confident83.9Confident94 Ų9474.7 Ų74.761%0.6143%0.428SS*.THydrogen-bonded Turntrans-65.9-19.2-175.823.7-32.2000113.7G580P578-G580 VanDerWaalsContact C-N 3.32Å
579S81.9Confident84.2Confident120 Ų12073.5 Ų73.584%0.83942%0.42SS*.THydrogen-bonded Turntrans-85.2-3.6172.4-57.30000113.2N577N577-S579 PolarHBondContact O-N 3.04Å; N577-S579 VanDerWaalsContact O-N 3.16Å
580G81.3Confident84.3Confident18 Ų1873.3 Ų73.319%0.18642%0.422CS..SBendtrans-74.8160.5179.200000112.9N577 P578N577-G580 WeakPolarHBondContact O-CA 3.41Å; N577-G580 PolarHBondContact O-N 3.09Å; P578-G580 VanDerWaalsContact C-N 3.32Å
581P86.9Confident84.2Confident85 Ų8567.6 Ų67.655%0.55240%0.403SS*.PPolyproline II helixtrans-62.9145.5171.727.4-33.7000110.8S584P581-S584 PolarHBondContact O-N 3.38Å
582K86.8Confident84.2Confident84 Ų8463 Ų6337%0.36538%0.383SS..G310 helixtrans-52.9142.2172.4-62.2171.9179.6176.10110E569 C572 I573 S584 G585E569-K582 IonicContact OE1-NZ 2.94Å; E569-K582 PolarHBondContact OE1-NZ 3.33Å; E569-K582 WeakPolarHBondContact OE2-CE 3.45Å; E569-K582 IonicContact OE2-NZ 2.63Å; E569-K582 PolarHBondContact OE2-NZ 3.31Å; C572-K582 WeakPolarHBondContact O-CA 3.33Å; I573-K582 HydrophobicContact CG1-CG 4.15Å; K582-S584 PolarHBondContact O-N 2.91Å; K582-G585 PolarHBondContact O-N 3.1Å
583C87.8Confident84Confident0 Ų069 Ų690%041%0.411CS..G310 helixtrans53.437.8-179.2-50.30000113C572 G585 R586 C594 L604C572-C583 PolarHBondContact O-N 2.71Å; C583-G585 PolarHBondContact O-N 2.84Å; C583-R586 PolarHBondContact O-N 3.02Å; C583-C594 WeakPolarHBondContact CA-SG 3.46Å; C583-C594 HydrophobicContact CB-CB 3.65Å; C583-C594 WeakPolarHBondContact CB-SG 3.49Å; C583-C594 WeakPolarHBondContact SG-CA 3.47Å; C583-C594 WeakPolarHBondContact SG-CB 3.32Å; C583-C594 CovalentContact SG-SG 2.03Å; C583-C594 PolarHBondContact SG-SG 2.98Å; C583-L604 CarbonylContact C-O 3.57Å; C583-L604 WeakPolarHBondContact CA-O 3.3Å; C583-L604 VanDerWaalsContact O-O 3.14Å
584S86.5Confident83.9Confident42 Ų4267.5 Ų67.529%0.29440%0.404SS..G310 helixtrans52.221.7-175.1-59.40000114.2P581 K582 R586 L604P581-S584 PolarHBondContact O-N 3.38Å; K582-S584 PolarHBondContact O-N 2.91Å; S584-R586 PolarHBondContact O-N 3.21Å; S584-L604 WeakPolarHBondContact CB-O 3.45Å; S584-L604 PolarHBondContact N-O 3.28Å; S584-L604 PolarHBondContact OG-O 3.4Å
585G84.9Confident84Confident49 Ų4970.7 Ų70.751%0.50542%0.416SS..G310 helixtrans70.312.6-175.100000114.3K582 C583K582-G585 PolarHBondContact O-N 3.1Å; C583-G585 PolarHBondContact O-N 2.84Å
586R86.6Confident84Confident99 Ų9967.5 Ų67.537%0.37440%0.396SS..SBendtrans-119.719.4-174.4-64.9171178.2179.33.9112.3C583 S584 N597 Y600 C605C583-R586 PolarHBondContact O-N 3.02Å; S584-R586 PolarHBondContact O-N 3.21Å; R586-N597 WeakPolarHBondContact O-CB 3.14Å; R586-N597 PolarHBondContact O-N 2.79Å; R586-Y600 HydrophobicContact CB-CD2 4.1Å; R586-Y600 HydrophobicContact CB-CE2 4.39Å; R586-Y600 HydrophobicContact CB-CG 4.19Å; R586-Y600 HydrophobicContact CG-CD2 4.42Å; R586-Y600 HydrophobicContact CG-CE1 4.44Å; R586-Y600 HydrophobicContact CG-CE2 4.26Å; R586-C605 HydrophobicContact CB-CB 3.98Å; R586-C605 WeakPolarHBondContact CD-O 3.47Å
587G86.1Confident83.9Confident18 Ų1864.3 Ų64.319%0.18638%0.379CS..EExtended strand (participates in β ladder)trans-170.2176.8179.200000112.8F595G587-F595 CarbonylContact C-O 3.53Å; G587-F595 WeakPolarHBondContact CA-O 3.32Å
588V88.1Confident83.5Confident95 Ų9566.2 Ų66.258%0.57640%0.399SS*.EExtended strand (participates in β ladder)trans-109.8130.6177.2-178.60000108.8F595V588-F595 PolarHBondContact N-O 2.8Å; V588-F595 PolarHBondContact O-N 3.01Å
589C86.2Confident82.8Confident24 Ų2463.4 Ų63.416%0.16239%0.387CS..EExtended strand (participates in β ladder)trans-82.7117.5173.4-177.30000109.2C572 Q593C572-C589 HydrophobicContact CB-CB 3.53Å; C572-C589 WeakPolarHBondContact CB-SG 3.45Å; C572-C589 WeakPolarHBondContact SG-CB 3.49Å; C572-C589 CovalentContact SG-SG 2.03Å; C572-C589 PolarHBondContact SG-SG 3.24Å; C589-Q593 WeakPolarHBondContact CA-O 3.33Å
590D83.6Confident82.4Confident90 Ų9061.4 Ų61.448%0.48136%0.361SS..EExtended strand (participates in β ladder)trans-135133.3175.2-178.233000109.4G592 Q593 F595D590-G592 PolarHBondContact O-N 3.36Å; D590-G592 VanDerWaalsContact O-N 3.11Å; D590-Q593 PolarHBondContact N-O 2.76Å; D590-Q593 PolarHBondContact O-N 3.2Å; D590-Q593 VanDerWaalsContact O-O 3.09Å; D590-F595 HydrophobicContact CB-CD2 3.79Å; D590-F595 HydrophobicContact CB-CE2 3.66Å
591C81.3Confident82.1Confident53 Ų5362.2 Ų62.236%0.35836%0.363SS..THydrogen-bonded Turntrans47.434.4-171.8-61.90000116C565 Q593C565-C591 HydrophobicContact CB-CB 3.94Å; C565-C591 WeakPolarHBondContact CB-SG 3.38Å; C565-C591 WeakPolarHBondContact SG-CA 3.37Å; C565-C591 WeakPolarHBondContact SG-CB 3.28Å; C565-C591 CovalentContact SG-SG 2.04Å; C565-C591 PolarHBondContact SG-SG 2.9Å; C591-Q593 VanDerWaalsContact C-N 3.29Å; C591-Q593 PolarHBondContact O-N 2.86Å
592G78.6Confident81.7Confident3 Ų359.3 Ų59.33%0.03135%0.348CS..THydrogen-bonded Turntrans80.51.7-179.300000115.1Q571 C572 D590Q571-G592 WeakPolarHBondContact CB-O 3.47Å; C572-G592 VanDerWaalsContact SG-C 3.51Å; C572-G592 PolarHBondContact SG-O 3.29Å; D590-G592 PolarHBondContact O-N 3.36Å; D590-G592 VanDerWaalsContact O-N 3.11Å
593Q82.8Confident81.4Confident127 Ų12761.1 Ų61.159%0.59336%0.358SS*.EExtended strand (participates in β ladder)trans-112.4147.4175.7-67.7-175.4-12.500111.6C589 D590 C591C589-Q593 WeakPolarHBondContact CA-O 3.33Å; D590-Q593 PolarHBondContact N-O 2.76Å; D590-Q593 PolarHBondContact O-N 3.2Å; D590-Q593 VanDerWaalsContact O-O 3.09Å; C591-Q593 VanDerWaalsContact C-N 3.29Å; C591-Q593 PolarHBondContact O-N 2.86Å
594C83.5Confident81.3Confident21 Ų2162.1 Ų62.114%0.14236%0.363CS..EExtended strand (participates in β ladder)trans-88.8118.7176-75.90000111.9C583 H603C583-C594 WeakPolarHBondContact CA-SG 3.46Å; C583-C594 HydrophobicContact CB-CB 3.65Å; C583-C594 WeakPolarHBondContact CB-SG 3.49Å; C583-C594 WeakPolarHBondContact SG-CA 3.47Å; C583-C594 WeakPolarHBondContact SG-CB 3.32Å; C583-C594 CovalentContact SG-SG 2.03Å; C583-C594 PolarHBondContact SG-SG 2.98Å; C594-H603 WeakPolarHBondContact CB-O 3.4Å
595F84.9Confident81.2Confident116 Ų11660.1 Ų60.151%0.50935%0.349SS..EExtended strand (participates in β ladder)trans-89.7107.6167.8-69.4-89.5000109.5G587 V588 D590G587-F595 CarbonylContact C-O 3.53Å; G587-F595 WeakPolarHBondContact CA-O 3.32Å; V588-F595 PolarHBondContact N-O 2.8Å; V588-F595 PolarHBondContact O-N 3.01Å; D590-F595 HydrophobicContact CB-CD2 3.79Å; D590-F595 HydrophobicContact CB-CE2 3.66Å
596C83.4Confident80.9Confident42 Ų4262 Ų6228%0.28435%0.347SS..EExtended strand (participates in β ladder)trans-78.5144.3-173.4-53.60000113.2Y600 C605C596-Y600 WeakPolarHBondContact CB-O 3.31Å; C596-C605 WeakPolarHBondContact CA-SG 3.47Å; C596-C605 HydrophobicContact CB-CB 3.64Å; C596-C605 WeakPolarHBondContact CB-SG 3.46Å; C596-C605 WeakPolarHBondContact SG-CA 3.47Å; C596-C605 WeakPolarHBondContact SG-CB 3.24Å; C596-C605 CovalentContact SG-SG 2.03Å; C596-C605 PolarHBondContact SG-SG 3.36Å
597N79.7Confident80.1Confident87 Ų8762.3 Ų62.347%0.46535%0.353SS..PPolyproline II helixtrans-62.5153.5169.5-68.3-15.2000110R586 G599 Y600R586-N597 WeakPolarHBondContact O-CB 3.14Å; R586-N597 PolarHBondContact O-N 2.79Å; N597-G599 PolarHBondContact O-N 3.09Å; N597-Y600 HydrophobicContact CB-CD2 4.24Å; N597-Y600 PolarHBondContact O-N 2.82Å
598S74Confident79.1Confident123 Ų12368 Ų6886%0.8638%0.378SS*.THydrogen-bonded Turntrans-51.1126.6179.9-56.20000112.2
599G64.4Low77.1Confident35 Ų3569.2 Ų69.236%0.36138%0.377SS..THydrogen-bonded Turntrans98.3-8.2-177.800000114.7N597 I608 Q609N597-G599 PolarHBondContact O-N 3.09Å; G599-I608 WeakPolarHBondContact O-CA 3.37Å; G599-Q609 PolarHBondContact O-N 3.48Å; G599-Q609 VanDerWaalsContact O-N 3.1Å
600Y73.2Confident74.9Confident78 Ų7871.9 Ų71.931%0.30641%0.409SS..EExtended strand (participates in β ladder)trans-113.9142.9178-60.1-77000112.8R586 C596 N597 E607R586-Y600 HydrophobicContact CB-CD2 4.1Å; R586-Y600 HydrophobicContact CB-CE2 4.39Å; R586-Y600 HydrophobicContact CB-CG 4.19Å; R586-Y600 HydrophobicContact CG-CD2 4.42Å; R586-Y600 HydrophobicContact CG-CE1 4.44Å; R586-Y600 HydrophobicContact CG-CE2 4.26Å; C596-Y600 WeakPolarHBondContact CB-O 3.31Å; N597-Y600 HydrophobicContact CB-CD2 4.24Å; N597-Y600 PolarHBondContact O-N 2.82Å; Y600-E607 CarbonylContact C-O 3.49Å; Y600-E607 WeakPolarHBondContact CA-O 3.24Å
601T75.6Confident72.7Confident35 Ų3569.8 Ų69.822%0.21541%0.409CS..EExtended strand (participates in β ladder)trans-132-177.417559.90000111.3C605 N606 E607 Q609T601-C605 CarbonylContact O-C 3.57Å; T601-C605 WeakPolarHBondContact O-CA 3.4Å; T601-N606 PolarHBondContact O-N 3.4Å; T601-E607 PolarHBondContact N-O 2.85Å; T601-E607 WeakPolarHBondContact O-CA 3.48Å; T601-E607 WeakPolarHBondContact O-CB 3.32Å; T601-E607 PolarHBondContact O-N 3.36Å; T601-E607 WeakPolarHBondContact OG1-CB 3.4Å; T601-Q609 VanDerWaalsContact CG2-CA 3.5Å; T601-Q609 HydrophobicContact CG2-CB 3.36Å; T601-Q609 HydrophobicContact CG2-CG 3.26Å
602G77.3Confident70.8Confident24 Ų2472.3 Ų72.325%0.24742%0.415CS..SBendtrans93.2158.1-179.600000111.7L604 C605 E607G602-L604 PolarHBondContact O-N 2.84Å; G602-L604 VanDerWaalsContact O-N 3.07Å; G602-C605 PolarHBondContact O-N 3Å; G602-E607 WeakPolarHBondContact CA-OE2 3.42Å
603H81.7Confident69.2Low123 Ų12377.4 Ų77.457%0.56945%0.45SS*.THydrogen-bonded Turntrans-56.4-26.4-178.3-177.9-85000113.3Q571 C594Q571-H603 PolarHBondContact O-CE1 2.87Å; C594-H603 WeakPolarHBondContact CB-O 3.4Å
604L84.9Confident67.7Low20 Ų2073.7 Ų73.711%0.10544%0.442CS..THydrogen-bonded Turntrans-115.611178.2-67.5168.5000113.2D574 C583 S584 G602 N606D574-L604 HydrophobicContact CB-CD1 3.85Å; C583-L604 CarbonylContact C-O 3.57Å; C583-L604 WeakPolarHBondContact CA-O 3.3Å; C583-L604 VanDerWaalsContact O-O 3.14Å; S584-L604 WeakPolarHBondContact CB-O 3.45Å; S584-L604 PolarHBondContact N-O 3.28Å; S584-L604 PolarHBondContact OG-O 3.4Å; G602-L604 PolarHBondContact O-N 2.84Å; G602-L604 VanDerWaalsContact O-N 3.07Å; L604-N606 VanDerWaalsContact C-N 3.29Å; L604-N606 PolarHBondContact O-N 3.35Å
605C84Confident66.9Low0 Ų073.6 Ų73.60%044%0.44CS..SBendtrans62.332.2-176.5-480000114.7R586 C596 T601 G602R586-C605 HydrophobicContact CB-CB 3.98Å; R586-C605 WeakPolarHBondContact CD-O 3.47Å; C596-C605 WeakPolarHBondContact CA-SG 3.47Å; C596-C605 HydrophobicContact CB-CB 3.64Å; C596-C605 WeakPolarHBondContact CB-SG 3.46Å; C596-C605 WeakPolarHBondContact SG-CA 3.47Å; C596-C605 WeakPolarHBondContact SG-CB 3.24Å; C596-C605 CovalentContact SG-SG 2.03Å; C596-C605 PolarHBondContact SG-SG 3.36Å; T601-C605 CarbonylContact O-C 3.57Å; T601-C605 WeakPolarHBondContact O-CA 3.4Å; G602-C605 PolarHBondContact O-N 3Å
606N78.5Confident66Low88 Ų8870.6 Ų70.647%0.47143%0.432SS..  trans-93.1-14.4-178.957.9-37.3000113.7T601 L604T601-N606 PolarHBondContact O-N 3.4Å; L604-N606 VanDerWaalsContact C-N 3.29Å; L604-N606 PolarHBondContact O-N 3.35Å
607E71.1Confident65.2Low106 Ų10673.9 Ų73.950%0.49545%0.451SS..EExtended strand (participates in β ladder)trans-102.3167.1-176.7-60.7165.3-172.600111.2Y600 T601 G602Y600-E607 CarbonylContact C-O 3.49Å; Y600-E607 WeakPolarHBondContact CA-O 3.24Å; T601-E607 PolarHBondContact N-O 2.85Å; T601-E607 WeakPolarHBondContact O-CA 3.48Å; T601-E607 WeakPolarHBondContact O-CB 3.32Å; T601-E607 PolarHBondContact O-N 3.36Å; T601-E607 WeakPolarHBondContact OG1-CB 3.4Å; G602-E607 WeakPolarHBondContact CA-OE2 3.42Å
608I64.1Low65Low139 Ų13972.6 Ų72.671%0.71345%0.445SS*.EExtended strand (participates in β ladder)trans-112.2131.7-179.3-62.1173.5000109.6G599 G610G599-I608 WeakPolarHBondContact O-CA 3.37Å; I608-G610 PolarHBondContact O-N 2.71Å
609Q47.3Very low65.1Low119 Ų11975.9 Ų75.956%0.55644%0.438SS*.  trans-74.7116.3-170.2-155.8157.126.900113.4G599 T601G599-Q609 PolarHBondContact O-N 3.48Å; G599-Q609 VanDerWaalsContact O-N 3.1Å; T601-Q609 VanDerWaalsContact CG2-CA 3.5Å; T601-Q609 HydrophobicContact CG2-CB 3.36Å; T601-Q609 HydrophobicContact CG2-CG 3.26Å
610G38.2Very low65.8Low81 Ų8178.5 Ų78.584%0.83544%0.444SS*.  trans-121.598159.700000109.2I608I608-G610 PolarHBondContact O-N 2.71Å
611G38.9Very low66.3Low46 Ų4674.9 Ų74.947%0.47443%0.43SS..  trans-118.3147.1-160.500000116.6S613 A614G611-S613 VanDerWaalsContact C-N 3.33Å; G611-S613 PolarHBondContact O-N 2.75Å; G611-A614 PolarHBondContact O-N 2.78Å
612E41.4Very low66.6Low105 Ų10576.5 Ų76.549%0.49144%0.435SS..THydrogen-bonded Turntrans-71.636.4-160.5-68.1170.4144.300118.2R736E612-R736 IonicContact OE1-CZ 3.65Å; E612-R736 IonicContact OE1-NH1 2.72Å; E612-R736 PolarHBondContact OE1-NH1 3.26Å
613S43.5Very low67Low110 Ų11081.2 Ų81.277%0.76945%0.449SS*.THydrogen-bonded Turntrans-135.55.6163.6-65.50000113G611G611-S613 VanDerWaalsContact C-N 3.33Å; G611-S613 PolarHBondContact O-N 2.75Å
614A52.9Low67.3Low49 Ų4975.4 Ų75.441%0.40542%0.422SS..  trans-80.8-16.7-177.100000113.9G611 C616 T617 D618G611-A614 PolarHBondContact O-N 2.78Å; A614-C616 PolarHBondContact O-N 2.79Å; A614-T617 WeakPolarHBondContact CA-OG1 3.24Å; A614-T617 CarbonylContact O-C 3.54Å; A614-T617 WeakPolarHBondContact O-CA 3.43Å; A614-T617 PolarHBondContact O-N 3.17Å; A614-T617 PolarHBondContact O-OG1 2.88Å; A614-D618 WeakPolarHBondContact O-CB 3.48Å; A614-D618 PolarHBondContact O-N 3.46Å
615L65.2Low67.4Low20 Ų2074.4 Ų74.411%0.10542%0.417CS..G310 helixtrans-66.5-38.7-164.7-148.677.1000114.3T617 D618 V621 V691 Y726 V738L615-T617 PolarHBondContact O-N 3.13Å; L615-D618 PolarHBondContact O-N 2.86Å; L615-V621 HydrophobicContact CD1-CG2 3.68Å; L615-V621 HydrophobicContact CG-CG1 4.18Å; L615-V621 HydrophobicContact CG-CG2 3.95Å; L615-V691 HydrophobicContact CD1-CG2 3.21Å; L615-V691 HydrophobicContact CD2-CG2 3.99Å; L615-V691 HydrophobicContact CG-CG2 4.24Å; L615-Y726 HydrophobicContact CD2-CD2 4.07Å; L615-Y726 HydrophobicContact CD2-CE2 4.19Å; L615-Y726 HydrophobicContact CD2-CG 4.35Å; L615-V738 HydrophobicContact CD2-CG1 4.23Å; L615-V738 HydrophobicContact CD2-CG2 4.05Å
616C66.9Low67.5Low52 Ų5276.4 Ų76.435%0.35143%0.427SS..G310 helixtrans-71.7-17.5175.2-56.70000112.7A614 C712A614-C616 PolarHBondContact O-N 2.79Å; C616-C712 HydrophobicContact CB-CB 3.88Å; C616-C712 WeakPolarHBondContact CB-SG 3.3Å; C616-C712 WeakPolarHBondContact SG-CB 3.27Å; C616-C712 CovalentContact SG-SG 2.05Å; C616-C712 PolarHBondContact SG-SG 2.73Å
617T65.9Low67.9Low112 Ų11273.9 Ų73.969%0.68742%0.416SS*.G310 helixtrans-104.4-3.7179.853.90000113.3A614 L615 R619A614-T617 WeakPolarHBondContact CA-OG1 3.24Å; A614-T617 CarbonylContact O-C 3.54Å; A614-T617 WeakPolarHBondContact O-CA 3.43Å; A614-T617 PolarHBondContact O-N 3.17Å; A614-T617 PolarHBondContact O-OG1 2.88Å; L615-T617 PolarHBondContact O-N 3.13Å; T617-R619 PolarHBondContact O-N 3.31Å
618D75.6Confident68.7Low60 Ų6069 Ų6932%0.32139%0.393SS..  trans-77.1116.5-178.8-171.3-36.5000109.1A614 L615 D620 V621 E622A614-D618 WeakPolarHBondContact O-CB 3.48Å; A614-D618 PolarHBondContact O-N 3.46Å; L615-D618 PolarHBondContact O-N 2.86Å; D618-D620 PolarHBondContact O-N 3.42Å; D618-D620 WeakPolarHBondContact OD1-CA 3.42Å; D618-D620 WeakPolarHBondContact OD1-CB 3.44Å; D618-D620 PolarHBondContact OD1-N 2.99Å; D618-V621 HydrophobicContact CB-CB 4Å; D618-V621 HydrophobicContact CB-CG2 3.73Å; D618-V621 PolarHBondContact O-N 3.05Å; D618-V621 PolarHBondContact OD1-N 2.82Å; D618-E622 PolarHBondContact O-N 3.35Å
619R75.8Confident69.8Low191 Ų19163.3 Ų63.372%0.72136%0.362SS*.Hα-helixtrans-62.1-28.7179.9-86.2-175.9171.6-178.7-2.1113.1T617 K623T617-R619 PolarHBondContact O-N 3.31Å; R619-K623 VanDerWaalsContact O-CG 3.3Å; R619-K623 WeakPolarHBondContact O-CG 3.46Å; R619-K623 PolarHBondContact O-N 3.14Å; R619-K623 VanDerWaalsContact O-N 3.13Å
620D79.8Confident71.6Confident91 Ų9161.3 Ų61.349%0.48736%0.356SS..Hα-helixtrans-78.5-35179.9-63-32000110.2D618 K623 C624 T690D618-D620 PolarHBondContact O-N 3.42Å; D618-D620 WeakPolarHBondContact OD1-CA 3.42Å; D618-D620 WeakPolarHBondContact OD1-CB 3.44Å; D618-D620 PolarHBondContact OD1-N 2.99Å; D620-K623 IonicContact OD1-NZ 3.15Å; D620-C624 WeakPolarHBondContact O-CB 3.35Å; D620-C624 PolarHBondContact O-N 3.11Å; D620-T690 HydrophobicContact CB-CG2 4.12Å
621V83Confident73.9Confident1 Ų157.9 Ų57.91%0.00632%0.319CS..Hα-helixtrans-66-43.6169.6179.60000111.1L615 D618 K623 C624 V625 T690 V692L615-V621 HydrophobicContact CD1-CG2 3.68Å; L615-V621 HydrophobicContact CG-CG1 4.18Å; L615-V621 HydrophobicContact CG-CG2 3.95Å; D618-V621 HydrophobicContact CB-CB 4Å; D618-V621 HydrophobicContact CB-CG2 3.73Å; D618-V621 PolarHBondContact O-N 3.05Å; D618-V621 PolarHBondContact OD1-N 2.82Å; V621-K623 PolarHBondContact O-N 3.01Å; V621-C624 PolarHBondContact O-N 3.24Å; V621-V625 HydrophobicContact CG1-CG2 4.11Å; V621-V625 WeakPolarHBondContact O-CG2 3.07Å; V621-V625 PolarHBondContact O-N 3.38Å; V621-T690 HydrophobicContact CG2-CG2 4.39Å; V621-V692 HydrophobicContact CG1-CG2 4.27Å
622E82.7Confident76.1Confident70 Ų7055.8 Ų55.833%0.32730%0.297SS..Hα-helixtrans-56-48.7176.6-176.3-178.3-179.900111.5D618 C624 V625 L626 I714D618-E622 PolarHBondContact O-N 3.35Å; E622-C624 PolarHBondContact O-N 3.01Å; E622-V625 PolarHBondContact O-N 2.98Å; E622-L626 HydrophobicContact CG-CD1 4.22Å; E622-L626 WeakPolarHBondContact O-CB 3.37Å; E622-L626 WeakPolarHBondContact O-CG 3.27Å; E622-L626 PolarHBondContact O-N 3.46Å; E622-I714 HydrophobicContact CG-CB 4.44Å; E622-I714 HydrophobicContact CG-CG2 4.1Å
623K84.9Confident78.1Confident123 Ų12352.1 Ų52.154%0.53528%0.282SS..Hα-helixtrans-62-43.1176.1-72.9170.9-171.6165.90112.6R619 D620 V621 C627R619-K623 VanDerWaalsContact O-CG 3.3Å; R619-K623 WeakPolarHBondContact O-CG 3.46Å; R619-K623 PolarHBondContact O-N 3.14Å; R619-K623 VanDerWaalsContact O-N 3.13Å; D620-K623 IonicContact OD1-NZ 3.15Å; V621-K623 PolarHBondContact O-N 3.01Å; K623-C627 WeakPolarHBondContact O-CB 3.39Å; K623-C627 PolarHBondContact O-N 2.86Å
624C87.7Confident80Confident0 Ų053 Ų530%027%0.272CS..Hα-helixtrans-60.6-48.6177172.10000111.5D620 V621 E622 C627 L628 C687 T690D620-C624 WeakPolarHBondContact O-CB 3.35Å; D620-C624 PolarHBondContact O-N 3.11Å; V621-C624 PolarHBondContact O-N 3.24Å; E622-C624 PolarHBondContact O-N 3.01Å; C624-C627 PolarHBondContact O-N 3.3Å; C624-L628 WeakPolarHBondContact O-CB 3.45Å; C624-L628 WeakPolarHBondContact O-CG 3.21Å; C624-L628 PolarHBondContact O-N 2.99Å; C624-C687 VanDerWaalsContact CA-SG 3.6Å; C624-C687 HydrophobicContact CB-CB 3.96Å; C624-C687 WeakPolarHBondContact CB-SG 3.42Å; C624-C687 VanDerWaalsContact SG-CA 3.59Å; C624-C687 WeakPolarHBondContact SG-CB 3.25Å; C624-C687 CovalentContact SG-SG 2.04Å; C624-C687 PolarHBondContact SG-SG 2.75Å; C624-T690 HydrophobicContact CB-CG2 4.35Å
625V87.9Confident81.3Confident0 Ų051.5 Ų51.50%026%0.258CS..Hα-helixtrans-66.1-41.2-178.5175.80000111.7V621 E622 L628 R629 I714 F724 L740 I742V621-V625 HydrophobicContact CG1-CG2 4.11Å; V621-V625 WeakPolarHBondContact O-CG2 3.07Å; V621-V625 PolarHBondContact O-N 3.38Å; E622-V625 PolarHBondContact O-N 2.98Å; V625-L628 PolarHBondContact O-N 3.16Å; V625-R629 WeakPolarHBondContact O-CB 3.42Å; V625-R629 PolarHBondContact O-N 3.32Å; V625-I714 HydrophobicContact CB-CD1 4.12Å; V625-I714 HydrophobicContact CG1-CD1 3.7Å; V625-F724 HydrophobicContact CG1-CB 4.46Å; V625-F724 HydrophobicContact CG1-CD1 3.78Å; V625-F724 HydrophobicContact CG1-CE1 4.07Å; V625-F724 HydrophobicContact CG1-CG 4.09Å; V625-F724 HydrophobicContact CG2-CE1 4.37Å; V625-F724 HydrophobicContact CG2-CE2 4.32Å; V625-F724 HydrophobicContact CG2-CZ 4.19Å; V625-L740 HydrophobicContact CG1-CD2 4.29Å; V625-L740 HydrophobicContact CG2-CD1 3.97Å; V625-L740 HydrophobicContact CG2-CD2 3.92Å; V625-I742 HydrophobicContact CG1-CD1 4.18Å; V625-I742 HydrophobicContact CG1-CG1 4.33Å
626L86.1Confident82Confident42 Ų4253.4 Ų53.422%0.2227%0.266CS..Hα-helixtrans-63.3-44.3175.3-71.8174.9000111.8E622 R629 D630 I714 T716E622-L626 HydrophobicContact CG-CD1 4.22Å; E622-L626 WeakPolarHBondContact O-CB 3.37Å; E622-L626 WeakPolarHBondContact O-CG 3.27Å; E622-L626 PolarHBondContact O-N 3.46Å; L626-R629 PolarHBondContact O-N 2.86Å; L626-D630 WeakPolarHBondContact O-CB 3.46Å; L626-D630 PolarHBondContact O-N 3.12Å; L626-I714 HydrophobicContact CD2-CD1 3.72Å; L626-I714 HydrophobicContact CD2-CG1 4.27Å; L626-I714 HydrophobicContact CG-CD1 3.9Å; L626-T716 HydrophobicContact CD2-CG2 4.08Å
627C87.4Confident82.4Confident35 Ų3554 Ų5424%0.23627%0.265CS..Hα-helixtrans-60.2-49.3175.8-176.40000111.6K623 C624 R629 D630 S631 C683K623-C627 WeakPolarHBondContact O-CB 3.39Å; K623-C627 PolarHBondContact O-N 2.86Å; C624-C627 PolarHBondContact O-N 3.3Å; C627-R629 VanDerWaalsContact C-N 3.34Å; C627-R629 PolarHBondContact O-N 3.45Å; C627-D630 PolarHBondContact O-N 3.08Å; C627-S631 WeakPolarHBondContact O-CB 3.31Å; C627-S631 PolarHBondContact O-N 3.4Å; C627-C683 HydrophobicContact CB-CB 3.86Å; C627-C683 WeakPolarHBondContact CB-SG 3.36Å; C627-C683 PolarHBondContact O-SG 3.32Å; C627-C683 WeakPolarHBondContact SG-CA 3.45Å; C627-C683 WeakPolarHBondContact SG-CB 3.08Å; C627-C683 CovalentContact SG-SG 2.05Å; C627-C683 PolarHBondContact SG-SG 3.43Å
628L88.4Confident82.6Confident2 Ų253.6 Ų53.61%0.0126%0.258CS..Hα-helixtrans-60.8-44.2-179.5-74.5169.1000111.2C624 V625 L632 A679 C683 V692 V697 I742C624-L628 WeakPolarHBondContact O-CB 3.45Å; C624-L628 WeakPolarHBondContact O-CG 3.21Å; C624-L628 PolarHBondContact O-N 2.99Å; V625-L628 PolarHBondContact O-N 3.16Å; L628-L632 VanDerWaalsContact O-CB 3.31Å; L628-L632 WeakPolarHBondContact O-CB 3.47Å; L628-L632 WeakPolarHBondContact O-CD1 3.43Å; L628-L632 WeakPolarHBondContact O-CG 3.43Å; L628-L632 PolarHBondContact O-N 2.68Å; L628-A679 HydrophobicContact CD2-CB 4.39Å; L628-C683 HydrophobicContact CD2-CB 3.95Å; L628-C683 HydrophobicContact CG-CB 4.17Å; L628-C683 PolarHBondContact N-SG 3Å; L628-C683 VanDerWaalsContact N-SG 3.44Å; L628-V692 HydrophobicContact CD1-CG1 4.28Å; L628-V697 HydrophobicContact CD1-CG2 4.01Å; L628-I742 HydrophobicContact CB-CD1 4.02Å
629R86.2Confident82.1Confident20 Ų2053.6 Ų53.68%0.07526%0.258CS..Hα-helixtrans-59.6-52.6175.7-178.3179.1171.8-118.4-3.3111.5V625 L626 C627 S631 L632 V633 V722 I742 R744 S746V625-R629 WeakPolarHBondContact O-CB 3.42Å; V625-R629 PolarHBondContact O-N 3.32Å; L626-R629 PolarHBondContact O-N 2.86Å; C627-R629 VanDerWaalsContact C-N 3.34Å; C627-R629 PolarHBondContact O-N 3.45Å; R629-S631 VanDerWaalsContact C-N 3.31Å; R629-S631 PolarHBondContact O-N 3.02Å; R629-L632 PolarHBondContact O-N 3.17Å; R629-V633 HydrophobicContact CG-CG2 4.11Å; R629-V633 WeakPolarHBondContact O-CB 3.43Å; R629-V633 VanDerWaalsContact O-CG2 3.29Å; R629-V633 WeakPolarHBondContact O-CG2 3.43Å; R629-V633 PolarHBondContact O-N 3.21Å; R629-V722 VanDerWaalsContact CD-CG1 3.45Å; R629-I742 HydrophobicContact CB-CD1 4.47Å; R629-I742 HydrophobicContact CB-CG2 3.89Å; R629-I742 HydrophobicContact CG-CG2 3.88Å; R629-R744 PolarHBondContact NH2-O 3.25Å; R629-S746 PolarHBondContact NH2-OG 3.32Å
630D85Confident81.6Confident77 Ų7749.6 Ų49.641%0.41225%0.248SC..Hα-helixtrans-61.1-42.2-177.1-88.912.4000111.7L626 C627 K634L626-D630 WeakPolarHBondContact O-CB 3.46Å; L626-D630 PolarHBondContact O-N 3.12Å; C627-D630 PolarHBondContact O-N 3.08Å; D630-K634 VanDerWaalsContact O-CB 3.26Å; D630-K634 WeakPolarHBondContact O-CB 3.16Å; D630-K634 WeakPolarHBondContact O-CD 3.32Å; D630-K634 WeakPolarHBondContact O-CG 3.23Å; D630-K634 PolarHBondContact O-N 3.18Å
631S86.1Confident80.6Confident10 Ų1052 Ų527%0.0725%0.254CS..Hα-helixtrans-64.3-45.2176.7-1690000111.5C627 R629 S635 A679 Q682C627-S631 WeakPolarHBondContact O-CB 3.31Å; C627-S631 PolarHBondContact O-N 3.4Å; R629-S631 VanDerWaalsContact C-N 3.31Å; R629-S631 PolarHBondContact O-N 3.02Å; S631-S635 WeakPolarHBondContact O-CB 3.07Å; S631-S635 PolarHBondContact O-N 3.02Å; S631-S635 PolarHBondContact O-OG 3.01Å; S631-A679 WeakPolarHBondContact OG-CA 3.48Å; S631-Q682 PolarHBondContact OG-OE1 3.07Å
632L85.4Confident79.5Confident1 Ų156.5 Ų56.51%0.00528%0.277CS..Hα-helixtrans-66.8-49.3-179.6-72.6170000111.5L628 R629 K634 S635 F636 Y676 A679 V697L628-L632 VanDerWaalsContact O-CB 3.31Å; L628-L632 WeakPolarHBondContact O-CB 3.47Å; L628-L632 WeakPolarHBondContact O-CD1 3.43Å; L628-L632 WeakPolarHBondContact O-CG 3.43Å; L628-L632 PolarHBondContact O-N 2.68Å; R629-L632 PolarHBondContact O-N 3.17Å; L632-K634 VanDerWaalsContact C-N 3.35Å; L632-K634 PolarHBondContact O-N 3.14Å; L632-S635 WeakPolarHBondContact CA-OG 3.12Å; L632-S635 PolarHBondContact O-N 3.11Å; L632-S635 PolarHBondContact O-OG 2.94Å; L632-F636 HydrophobicContact CD2-CE2 4.23Å; L632-F636 WeakPolarHBondContact O-CD2 3.47Å; L632-F636 PolarHBondContact O-N 3.47Å; L632-Y676 HydrophobicContact CD1-CD1 4.14Å; L632-Y676 HydrophobicContact CD1-CE1 3.94Å; L632-Y676 HydrophobicContact CD2-CD1 3.48Å; L632-Y676 VanDerWaalsContact CD2-CD1 3.48Å; L632-Y676 HydrophobicContact CD2-CE1 3.68Å; L632-Y676 HydrophobicContact CD2-CG 4.11Å; L632-Y676 HydrophobicContact CG-CD1 4.48Å; L632-Y676 HydrophobicContact CG-CE1 4.48Å; L632-A679 HydrophobicContact CD2-CB 3.81Å; L632-A679 HydrophobicContact CG-CB 3.89Å; L632-V697 HydrophobicContact CD1-CG1 3.91Å
633V83.7Confident78.3Confident28 Ų2859.4 Ų59.417%0.1729%0.289CS..Hα-helixtrans-59.2-46.3178.6173.60000110.6R629 S635 F636 D637 L699 R744R629-V633 HydrophobicContact CG-CG2 4.11Å; R629-V633 WeakPolarHBondContact O-CB 3.43Å; R629-V633 VanDerWaalsContact O-CG2 3.29Å; R629-V633 WeakPolarHBondContact O-CG2 3.43Å; R629-V633 PolarHBondContact O-N 3.21Å; V633-S635 VanDerWaalsContact C-N 3.35Å; V633-S635 PolarHBondContact O-N 3.26Å; V633-F636 PolarHBondContact O-N 2.81Å; V633-D637 WeakPolarHBondContact CG1-OD2 3.45Å; V633-D637 WeakPolarHBondContact O-CB 3.49Å; V633-D637 PolarHBondContact O-N 3.13Å; V633-L699 HydrophobicContact CG2-CD1 4.44Å; V633-L699 HydrophobicContact CG2-CD2 4.49Å; V633-R744 HydrophobicContact CG2-CG 4.48Å
634K82.8Confident76.8Confident130 Ų13058.5 Ų58.557%0.56529%0.29SS*.Hα-helixtrans-59.9-43.3175.9-75.5170.8-175.5164.10112.2D630 L632 L638D630-K634 VanDerWaalsContact O-CB 3.26Å; D630-K634 WeakPolarHBondContact O-CB 3.16Å; D630-K634 WeakPolarHBondContact O-CD 3.32Å; D630-K634 WeakPolarHBondContact O-CG 3.23Å; D630-K634 PolarHBondContact O-N 3.18Å; L632-K634 VanDerWaalsContact C-N 3.35Å; L632-K634 PolarHBondContact O-N 3.14Å; K634-L638 VanDerWaalsContact O-CB 3.3Å; K634-L638 WeakPolarHBondContact O-CB 3.32Å; K634-L638 WeakPolarHBondContact O-CD1 3.43Å; K634-L638 WeakPolarHBondContact O-CG 3.48Å; K634-L638 PolarHBondContact O-N 3.39Å
635S81.5Confident75Confident17 Ų1764.1 Ų64.112%0.11932%0.32CS..Hα-helixtrans-65.1-42.5179.862.50000113S631 L632 V633 D639S631-S635 WeakPolarHBondContact O-CB 3.07Å; S631-S635 PolarHBondContact O-N 3.02Å; S631-S635 PolarHBondContact O-OG 3.01Å; L632-S635 WeakPolarHBondContact CA-OG 3.12Å; L632-S635 PolarHBondContact O-N 3.11Å; L632-S635 PolarHBondContact O-OG 2.94Å; V633-S635 VanDerWaalsContact C-N 3.35Å; V633-S635 PolarHBondContact O-N 3.26Å; S635-D639 PolarHBondContact O-N 2.84Å; S635-D639 VanDerWaalsContact O-N 3.13Å
636F79.5Confident72.7Confident59 Ų5971.6 Ų71.626%0.25936%0.355SS..Hα-helixtrans-71.4-37178.1-75.7-66.3000112.3L632 V633 D639 E640 E675 Y676 L699L632-F636 HydrophobicContact CD2-CE2 4.23Å; L632-F636 WeakPolarHBondContact O-CD2 3.47Å; L632-F636 PolarHBondContact O-N 3.47Å; V633-F636 PolarHBondContact O-N 2.81Å; F636-D639 PolarHBondContact O-N 2.84Å; F636-E640 PolarHBondContact O-N 2.87Å; F636-E640 VanDerWaalsContact O-N 3.11Å; F636-E675 HydrophobicContact CE1-CG 4.41Å; F636-E675 HydrophobicContact CZ-CB 4.3Å; F636-Y676 HydrophobicContact CZ-CE2 4.05Å; F636-L699 HydrophobicContact CD2-CD2 3.85Å; F636-L699 HydrophobicContact CE2-CD2 4.22Å
637D75.7Confident70.5Confident64 Ų6477.2 Ų77.234%0.34238%0.382SS..Hα-helixtrans-71.1-30.9176.8-67.4-7.7000112.3V633 K641 R744V633-D637 WeakPolarHBondContact CG1-OD2 3.45Å; V633-D637 WeakPolarHBondContact O-CB 3.49Å; V633-D637 PolarHBondContact O-N 3.13Å; D637-K641 WeakPolarHBondContact O-CG 3.48Å; D637-K641 PolarHBondContact O-N 2.85Å; D637-K641 VanDerWaalsContact O-N 3.14Å; D637-R744 IonicContact OD1-CZ 3.72Å; D637-R744 IonicContact OD1-NH2 3.1Å; D637-R744 PolarHBondContact OD1-NH2 3.31Å
638L70.3Confident68.2Low104 Ų10480.4 Ų80.455%0.54540%0.401SS..Hα-helixtrans-68.7-43.3172.9-90.4155.8000111.8K634 E640 K641 L642K634-L638 VanDerWaalsContact O-CB 3.3Å; K634-L638 WeakPolarHBondContact O-CB 3.32Å; K634-L638 WeakPolarHBondContact O-CD1 3.43Å; K634-L638 WeakPolarHBondContact O-CG 3.48Å; K634-L638 PolarHBondContact O-N 3.39Å; L638-E640 VanDerWaalsContact C-N 3.28Å; L638-E640 PolarHBondContact O-N 3.04Å; L638-K641 PolarHBondContact O-N 3Å; L638-L642 PolarHBondContact O-N 3.44Å
639D64.6Low65.4Low60 Ų6090 Ų9032%0.32144%0.443SS..Hα-helixtrans-63.7-36.4177.1-160.857.7000111.4S635 F636 K643S635-D639 PolarHBondContact O-N 2.84Å; S635-D639 VanDerWaalsContact O-N 3.13Å; F636-D639 PolarHBondContact O-N 2.84Å; D639-K643 WeakPolarHBondContact O-CB 3.4Å; D639-K643 WeakPolarHBondContact O-CG 3.42Å; D639-K643 PolarHBondContact O-N 3.18Å; D639-K643 WeakPolarHBondContact OD2-CE 3.41Å; D639-K643 IonicContact OD2-NZ 3.95Å; D639-K643 PolarHBondContact OD2-NZ 2.96Å
640E64.3Low62.4Low107 Ų10795.1 Ų95.150%0.548%0.476SS..Hα-helixtrans-67-36174.1-161.6174.6170.700112.4F636 L638 N644 R744F636-E640 PolarHBondContact O-N 2.87Å; F636-E640 VanDerWaalsContact O-N 3.11Å; L638-E640 VanDerWaalsContact C-N 3.28Å; L638-E640 PolarHBondContact O-N 3.04Å; E640-N644 PolarHBondContact O-N 3.24Å; E640-N644 PolarHBondContact O-ND2 3.43Å; E640-R744 IonicContact OE2-NH2 3.97Å
641K60.3Low59.6Low142 Ų14298.5 Ų98.562%0.61749%0.494SS*.Hα-helixtrans-72.4-42.4174.5-76.5178.5-178.9175.60113D637 L638 K643 N644 D645D637-K641 WeakPolarHBondContact O-CG 3.48Å; D637-K641 PolarHBondContact O-N 2.85Å; D637-K641 VanDerWaalsContact O-N 3.14Å; L638-K641 PolarHBondContact O-N 3Å; K641-K643 VanDerWaalsContact C-N 3.34Å; K641-K643 PolarHBondContact O-N 3.02Å; K641-N644 PolarHBondContact O-N 3.3Å; K641-N644 VanDerWaalsContact O-N 3.11Å; K641-D645 PolarHBondContact O-N 3.03Å
642L59Low56.8Low95 Ų95103.8 Ų103.850%0.49753%0.531SS..Hα-helixtrans-61.8-41.5176.6-85.4152000111.8L638 N644 D645 E646L638-L642 PolarHBondContact O-N 3.44Å; L642-N644 PolarHBondContact O-N 3.04Å; L642-D645 PolarHBondContact O-N 2.88Å; L642-E646 WeakPolarHBondContact O-CB 3.26Å; L642-E646 PolarHBondContact O-N 2.97Å
643K58.8Low53.9Low132 Ų132113.3 Ų113.357%0.57458%0.575SS**Hα-helixtrans-63.3-29173.8-79.2171175.61520113.6D639 K641D639-K643 WeakPolarHBondContact O-CB 3.4Å; D639-K643 WeakPolarHBondContact O-CG 3.42Å; D639-K643 PolarHBondContact O-N 3.18Å; D639-K643 WeakPolarHBondContact OD2-CE 3.41Å; D639-K643 IonicContact OD2-NZ 3.95Å; D639-K643 PolarHBondContact OD2-NZ 2.96Å; K641-K643 VanDerWaalsContact C-N 3.34Å; K641-K643 PolarHBondContact O-N 3.02Å
644N52.6Low51.3Low104 Ų104117.6 Ų117.656%0.55661%0.607SS**Hα-helixtrans-83.2-31.9177-74.1-24.9000112.7E640 K641 L642E640-N644 PolarHBondContact O-N 3.24Å; E640-N644 PolarHBondContact O-ND2 3.43Å; K641-N644 PolarHBondContact O-N 3.3Å; K641-N644 VanDerWaalsContact O-N 3.11Å; L642-N644 PolarHBondContact O-N 3.04Å
645D48.6Very low48.5Very low117 Ų117120.8 Ų120.863%0.62662%0.624SS**Hα-helixtrans-82.1-30.9179-77.2-20.4000113.2K641 L642 M647 T648K641-D645 PolarHBondContact O-N 3.03Å; L642-D645 PolarHBondContact O-N 2.88Å; D645-M647 PolarHBondContact O-N 3.25Å; D645-T648 PolarHBondContact O-N 3.05Å; D645-T648 PolarHBondContact O-OG1 2.85Å
646E40.9Very low45.8Very low157 Ų157127.4 Ų127.473%0.73466%0.658SS**G310 helixtrans-69.4-8.4174.5-79.2-174.4162.600113.7L642 T648L642-E646 WeakPolarHBondContact O-CB 3.26Å; L642-E646 PolarHBondContact O-N 2.97Å; E646-T648 PolarHBondContact O-N 2.8Å
647M39.4Very low43.4Very low161 Ų161132.5 Ų132.579%0.79368%0.682SS**G310 helixtrans-73.2-5.7166.7-159103.375.200112.4D645D645-M647 PolarHBondContact O-N 3.25Å
648T39.3Very low41.2Very low102 Ų102134.4 Ų134.463%0.62670%0.701SS**G310 helixtrans-138.966-179.946.10000113.6D645 E646D645-T648 PolarHBondContact O-N 3.05Å; D645-T648 PolarHBondContact O-OG1 2.85Å; E646-T648 PolarHBondContact O-N 2.8Å
649K29Very low39.3Very low204 Ų204137.9 Ų137.989%0.88772%0.719SS**  trans176.4123.9138.9-99.1157.5-175.5176.70112.8
650T24.9Very low37.4Very low126 Ų126144.3 Ų144.377%0.77374%0.744SS**  trans-79.1149.216426.40000112
651D25.5Very low35.8Very low149 Ų149147.6 Ų147.680%0.79776%0.757SS**  trans63.3103.2160.7-54.9-27.2000119
652S27.5Very low34.4Very low121 Ų121148 Ų14885%0.84677%0.766SS**  175.8135115.435.80000112.2
653E24.7Very low32.9Very low200 Ų200151.8 Ų151.894%0.93578%0.781SS**  trans-63.9131.8172.8-64167.1148.600111.2
654S28.6Very low31.8Very low119 Ų119157 Ų15783%0.83280%0.797SS**  trans-153.2128.9150.448.80000110.7
655E23.4Very low30.9Very low196 Ų196160.5 Ų160.592%0.91681%0.81SS**  trans-68.8133.2166.2-56.7171.2146.300108.7
656D25.4Very low30.4Very low157 Ų157158.8 Ų158.884%0.8481%0.805SS**  175.3155.3115.7-144.5-11.1000113
657E29.4Very low30.7Very low165 Ų165157 Ų15777%0.77180%0.8SS**  trans70.775.4161.8-62.6-152.8129.400120L659E657-L659 PolarHBondContact O-N 2.84Å
658S27.9Very low31.2Very low104 Ų104154.5 Ų154.573%0.72780%0.798SS**  trans-44.1112142.957.90000112.9K660S658-K660 PolarHBondContact O-N 2.9Å; S658-K660 VanDerWaalsContact O-N 3.15Å
659L31.5Very low31.5Very low177 Ų177157 Ų15793%0.92780%0.804SS**  trans-65.6105.2157-91.8147.1000109.1E657 F661E657-L659 PolarHBondContact O-N 2.84Å; L659-F661 PolarHBondContact O-N 2.81Å
660K23.9Very low32.9Very low196 Ų196152.1 Ų152.185%0.85279%0.787SS**  trans-62108.7176.9-68.8171.3178.2168.30110.6S658S658-K660 PolarHBondContact O-N 2.9Å; S658-K660 VanDerWaalsContact O-N 3.15Å
661F31.3Very low34.9Very low175 Ų175149.4 Ų149.477%0.76876%0.763SS**PPolyproline II helixtrans-97124.3156.1-157.2-100.7000108.8L659 T681L659-F661 PolarHBondContact O-N 2.81Å; F661-T681 HydrophobicContact CE2-CG2 4.39Å; F661-T681 HydrophobicContact CZ-CG2 4.19Å
662N30Very low36.8Very low151 Ų151146.6 Ų146.681%0.80776%0.755SS**PPolyproline II helixtrans-66.9133.3-168-139.1-11.6000110.8R664N662-R664 PolarHBondContact O-N 2.99Å
663Q29.4Very low39.1Very low175 Ų175142.6 Ų142.682%0.81873%0.727SS**PPolyproline II helixtrans-57.7121.9179.2-71.6166.6-31.900111.6
664R34.4Very low41.7Very low242 Ų242141.2 Ų141.291%0.91372%0.718SS**  trans-173.7115136.2-97155-164.7-150.65.5109.5N662N662-R664 PolarHBondContact O-N 2.99Å
665Q34.1Very low44.2Very low177 Ų177137.9 Ų137.983%0.82769%0.689SS**SBendtrans87136.4172.2-58.4-175-20.500118.1
666P38.6Very low47.1Very low80 Ų80130.1 Ų130.152%0.51965%0.652SS.*  trans-76.9128.3-16528.8-33.6000113.8S668 M669P666-S668 VanDerWaalsContact C-N 3.27Å; P666-S668 PolarHBondContact O-N 2.85Å; P666-M669 HydrophobicContact CG-CE 3.72Å
667I46.3Very low49.7Very low121 Ų121123.2 Ų123.262%0.62162%0.617SS**G310 helixtrans-63.8-23.4-174.1-64.6166.9000113.4M669 A677I667-M669 PolarHBondContact O-N 2.84Å; I667-A677 HydrophobicContact CG2-CB 4.46Å
668S50.2Low52.3Low108 Ų108120.1 Ų120.176%0.75561%0.605SS**G310 helixtrans-85-3.9-171680000116.3P666P666-S668 VanDerWaalsContact C-N 3.27Å; P666-S668 PolarHBondContact O-N 2.85Å
669M46.7Very low55Low155 Ų155115.2 Ų115.276%0.76457%0.571SS**G310 helixtrans-97.6-13.7-178.8-87.1-165.1-79.400114.9P666 I667P666-M669 HydrophobicContact CG-CE 3.72Å; I667-M669 PolarHBondContact O-N 2.84Å
670I57.8Low57.5Low101 Ų101107 Ų10752%0.51853%0.528SS..THydrogen-bonded Turntrans-117.3-31.7-168.6-57.2172.7000112.9
671Y66.2Low60.4Low68 Ų68100.7 Ų100.727%0.26751%0.506SS..  trans-118.2143.4-174.3-60.7-84000111.7S673 A677 A680Y671-S673 VanDerWaalsContact C-N 3.32Å; Y671-S673 PolarHBondContact O-N 2.88Å; Y671-A677 HydrophobicContact CD1-CB 4.46Å; Y671-A677 HydrophobicContact CD2-CB 3.94Å; Y671-A677 HydrophobicContact CG-CB 3.89Å; Y671-A680 HydrophobicContact CD1-CB 4.38Å; Y671-A680 HydrophobicContact CE1-CB 3.53Å
672S65Low63Low91 Ų9198.2 Ų98.264%0.63650%0.497SS*.SBendtrans-69.3-24.6-17845.50000114.3Y676S672-Y676 WeakPolarHBondContact OG-CD2 3.26Å
673S76.9Confident65.7Low37 Ų3791 Ų9126%0.25946%0.459SS..SBendtrans-160.2171.5175.781.50000111.9Y671 E675 Y676 A677Y671-S673 VanDerWaalsContact C-N 3.32Å; Y671-S673 PolarHBondContact O-N 2.88Å; S673-E675 VanDerWaalsContact C-N 3.27Å; S673-E675 WeakPolarHBondContact CB-OE2 3.25Å; S673-E675 PolarHBondContact O-N 2.93Å; S673-E675 PolarHBondContact OG-N 3.45Å; S673-E675 PolarHBondContact OG-OE2 2.88Å; S673-Y676 PolarHBondContact O-N 2.87Å; S673-Y676 WeakPolarHBondContact OG-CD2 3.36Å; S673-A677 PolarHBondContact O-N 3.45Å
674K80Confident68.3Low171 Ų17188.5 Ų88.574%0.74345%0.447SS*.Hα-helixtrans-63.6-34.4179.5-173-178.4176.6-172.90111.7A677 L678K674-A677 PolarHBondContact O-N 2.87Å; K674-L678 WeakPolarHBondContact O-CB 3.4Å; K674-L678 PolarHBondContact O-N 2.74Å
675E80.9Confident70.6Confident48 Ų4881.9 Ų81.922%0.22444%0.438CS..Hα-helixtrans-64.5-44.3179.4-59.769.3-139.900111F636 S673 L678 A679F636-E675 HydrophobicContact CE1-CG 4.41Å; F636-E675 HydrophobicContact CZ-CB 4.3Å; S673-E675 VanDerWaalsContact C-N 3.27Å; S673-E675 WeakPolarHBondContact CB-OE2 3.25Å; S673-E675 PolarHBondContact O-N 2.93Å; S673-E675 PolarHBondContact OG-N 3.45Å; S673-E675 PolarHBondContact OG-OE2 2.88Å; E675-L678 PolarHBondContact O-N 3.09Å; E675-A679 WeakPolarHBondContact O-CB 3.38Å; E675-A679 PolarHBondContact O-N 2.93Å
676Y83.3Confident72.9Confident33 Ų3375.5 Ų75.513%0.12941%0.413CS..Hα-helixtrans-66.3-39.7175.4-69.3-75.3000112.5L632 F636 S672 S673 A679 A680 V697 L699L632-Y676 HydrophobicContact CD1-CD1 4.14Å; L632-Y676 HydrophobicContact CD1-CE1 3.94Å; L632-Y676 HydrophobicContact CD2-CD1 3.48Å; L632-Y676 VanDerWaalsContact CD2-CD1 3.48Å; L632-Y676 HydrophobicContact CD2-CE1 3.68Å; L632-Y676 HydrophobicContact CD2-CG 4.11Å; L632-Y676 HydrophobicContact CG-CD1 4.48Å; L632-Y676 HydrophobicContact CG-CE1 4.48Å; F636-Y676 HydrophobicContact CZ-CE2 4.05Å; S672-Y676 WeakPolarHBondContact OG-CD2 3.26Å; S673-Y676 PolarHBondContact O-N 2.87Å; S673-Y676 WeakPolarHBondContact OG-CD2 3.36Å; Y676-A679 PolarHBondContact O-N 2.99Å; Y676-A680 WeakPolarHBondContact O-CB 3.49Å; Y676-A680 PolarHBondContact O-N 2.85Å; Y676-V697 WeakPolarHBondContact CD1-O 3.36Å; Y676-V697 WeakPolarHBondContact CE1-O 3.28Å; Y676-L699 PolarHBondContact OH-N 3.08Å
677A80.8Confident75Confident13 Ų1372.1 Ų72.111%0.10739%0.391CS..Hα-helixtrans-64.9-41.1176.100000112I667 Y671 S673 K674 A680 T681I667-A677 HydrophobicContact CG2-CB 4.46Å; Y671-A677 HydrophobicContact CD1-CB 4.46Å; Y671-A677 HydrophobicContact CD2-CB 3.94Å; Y671-A677 HydrophobicContact CG-CB 3.89Å; S673-A677 PolarHBondContact O-N 3.45Å; K674-A677 PolarHBondContact O-N 2.87Å; A677-A680 PolarHBondContact O-N 3.48Å; A677-T681 PolarHBondContact O-N 3.08Å; A677-T681 VanDerWaalsContact O-N 3.07Å; A677-T681 PolarHBondContact O-OG1 2.84Å
678L84.1Confident76.6Confident99 Ų9972.8 Ų72.852%0.51840%0.396SS..Hα-helixtrans-62.2-48.9175-176.668.7000111.2K674 E675 A680 T681 Q682K674-L678 WeakPolarHBondContact O-CB 3.4Å; K674-L678 PolarHBondContact O-N 2.74Å; E675-L678 PolarHBondContact O-N 3.09Å; L678-A680 VanDerWaalsContact C-N 3.33Å; L678-A680 PolarHBondContact O-N 3.4Å; L678-T681 PolarHBondContact O-N 3.17Å; L678-Q682 WeakPolarHBondContact O-CB 3.43Å; L678-Q682 PolarHBondContact O-N 3.31Å
679A83.9Confident77.7Confident1 Ų171.5 Ų71.51%0.00840%0.399CS..Hα-helixtrans-60-42177.800000112.2L628 S631 L632 E675 Y676 T681 Q682 C683L628-A679 HydrophobicContact CD2-CB 4.39Å; S631-A679 WeakPolarHBondContact OG-CA 3.48Å; L632-A679 HydrophobicContact CD2-CB 3.81Å; L632-A679 HydrophobicContact CG-CB 3.89Å; E675-A679 WeakPolarHBondContact O-CB 3.38Å; E675-A679 PolarHBondContact O-N 2.93Å; Y676-A679 PolarHBondContact O-N 2.99Å; A679-T681 VanDerWaalsContact C-N 3.34Å; A679-T681 PolarHBondContact O-N 3.09Å; A679-Q682 PolarHBondContact O-N 3.42Å; A679-C683 VanDerWaalsContact O-CB 3.29Å; A679-C683 WeakPolarHBondContact O-CB 3.48Å; A679-C683 PolarHBondContact O-N 2.82Å
680A84.1Confident79.2Confident4 Ų465.3 Ų65.33%0.03337%0.37CS..Hα-helixtrans-61.7-39.9176.600000112.6Y671 Y676 A677 L678 E684Y671-A680 HydrophobicContact CD1-CB 4.38Å; Y671-A680 HydrophobicContact CE1-CB 3.53Å; Y676-A680 WeakPolarHBondContact O-CB 3.49Å; Y676-A680 PolarHBondContact O-N 2.85Å; A677-A680 PolarHBondContact O-N 3.48Å; L678-A680 VanDerWaalsContact C-N 3.33Å; L678-A680 PolarHBondContact O-N 3.4Å; A680-E684 PolarHBondContact O-N 2.86Å; A680-E684 VanDerWaalsContact O-N 3.16Å
681T84.4Confident80.1Confident64 Ų6463.3 Ų63.339%0.39336%0.363SS..Hα-helixtrans-74.6-43.1179.9-44.90000111.1F661 A677 L678 A679 C683 E684F661-T681 HydrophobicContact CE2-CG2 4.39Å; F661-T681 HydrophobicContact CZ-CG2 4.19Å; A677-T681 PolarHBondContact O-N 3.08Å; A677-T681 VanDerWaalsContact O-N 3.07Å; A677-T681 PolarHBondContact O-OG1 2.84Å; L678-T681 PolarHBondContact O-N 3.17Å; A679-T681 VanDerWaalsContact C-N 3.34Å; A679-T681 PolarHBondContact O-N 3.09Å; T681-C683 PolarHBondContact O-N 3.1Å; T681-E684 WeakPolarHBondContact O-CB 3.47Å; T681-E684 PolarHBondContact O-N 2.83Å
682Q85.7Confident80.8Confident124 Ų12460.5 Ų60.558%0.57935%0.352SS*.Hα-helixtrans-65.6-38.9180-177169.2-0.600112.1S631 L678 A679S631-Q682 PolarHBondContact OG-OE1 3.07Å; L678-Q682 WeakPolarHBondContact O-CB 3.43Å; L678-Q682 PolarHBondContact O-N 3.31Å; A679-Q682 PolarHBondContact O-N 3.42Å
683C87Confident81.5Confident0 Ų056.5 Ų56.50%032%0.324CS..THydrogen-bonded Turntrans-93.17.3-179.8-61.20000113.7C627 L628 A679 T681 S685 S686 C687C627-C683 HydrophobicContact CB-CB 3.86Å; C627-C683 WeakPolarHBondContact CB-SG 3.36Å; C627-C683 PolarHBondContact O-SG 3.32Å; C627-C683 WeakPolarHBondContact SG-CA 3.45Å; C627-C683 WeakPolarHBondContact SG-CB 3.08Å; C627-C683 CovalentContact SG-SG 2.05Å; C627-C683 PolarHBondContact SG-SG 3.43Å; L628-C683 HydrophobicContact CD2-CB 3.95Å; L628-C683 HydrophobicContact CG-CB 4.17Å; L628-C683 PolarHBondContact N-SG 3Å; L628-C683 VanDerWaalsContact N-SG 3.44Å; A679-C683 VanDerWaalsContact O-CB 3.29Å; A679-C683 WeakPolarHBondContact O-CB 3.48Å; A679-C683 PolarHBondContact O-N 2.82Å; T681-C683 PolarHBondContact O-N 3.1Å; C683-S685 VanDerWaalsContact C-N 3.28Å; C683-S685 PolarHBondContact O-N 2.87Å; C683-S686 PolarHBondContact O-N 2.73Å; C683-C687 PolarHBondContact O-N 3.06Å; C683-C687 PolarHBondContact O-SG 3.45Å
684E84Confident81.7Confident121 Ų12156.2 Ų56.257%0.56532%0.321SS*.Hα-helixtrans-54.5-45.4-179.4-172.8174.4-173.200111.1A680 T681 S686 C687 N688A680-E684 PolarHBondContact O-N 2.86Å; A680-E684 VanDerWaalsContact O-N 3.16Å; T681-E684 WeakPolarHBondContact O-CB 3.47Å; T681-E684 PolarHBondContact O-N 2.83Å; E684-S686 VanDerWaalsContact C-N 3.28Å; E684-S686 PolarHBondContact O-N 2.83Å; E684-C687 PolarHBondContact O-N 3.1Å; E684-N688 WeakPolarHBondContact O-CB 3.42Å; E684-N688 PolarHBondContact O-N 3.12Å
685S83Confident81.6Confident103 Ų10349.5 Ų49.572%0.7230%0.295SS*.Hα-helixtrans-61.8-30.7177.462.80000114.6C683C683-S685 VanDerWaalsContact C-N 3.28Å; C683-S685 PolarHBondContact O-N 2.87Å
686S82.1Confident81.5Confident44 Ų4452.3 Ų52.331%0.30830%0.304SS..Hα-helixtrans-86.9-25.1-179.3-60.50000112.3C683 E684C683-S686 PolarHBondContact O-N 2.73Å; E684-S686 VanDerWaalsContact C-N 3.28Å; E684-S686 PolarHBondContact O-N 2.83Å
687C83.3Confident81.5Confident8 Ų851 Ų515%0.05430%0.299CS..Hα-helixtrans-99.3-12.6179.7-60.80000113.3C624 C683 E684 G689 T690 T694C624-C687 VanDerWaalsContact CA-SG 3.6Å; C624-C687 HydrophobicContact CB-CB 3.96Å; C624-C687 WeakPolarHBondContact CB-SG 3.42Å; C624-C687 VanDerWaalsContact SG-CA 3.59Å; C624-C687 WeakPolarHBondContact SG-CB 3.25Å; C624-C687 CovalentContact SG-SG 2.04Å; C624-C687 PolarHBondContact SG-SG 2.75Å; C683-C687 PolarHBondContact O-N 3.06Å; C683-C687 PolarHBondContact O-SG 3.45Å; E684-C687 PolarHBondContact O-N 3.1Å; C687-G689 PolarHBondContact O-N 2.92Å; C687-T690 WeakPolarHBondContact O-CB 3.37Å; C687-T690 PolarHBondContact O-N 2.97Å; C687-T690 PolarHBondContact O-OG1 3.03Å; C687-T694 HydrophobicContact CB-CG2 3.83Å
688N78.5Confident81.7Confident136 Ų13656.6 Ų56.673%0.72732%0.321SS*.THydrogen-bonded Turntrans-63.8120.2-179.9-166.111.5000110.7E684E684-N688 WeakPolarHBondContact O-CB 3.42Å; E684-N688 PolarHBondContact O-N 3.12Å
689G73.3Confident81.5Confident80 Ų8053.4 Ų53.483%0.82530%0.304SS*.THydrogen-bonded Turntrans93.1-7.2-17400000115C687C687-G689 PolarHBondContact O-N 2.92Å
690T78.5Confident81.4Confident25 Ų2555.9 Ų55.915%0.15332%0.32CS..SBendtrans-85.9159.9171.3730000111.1D620 V621 C624 C687 V692D620-T690 HydrophobicContact CB-CG2 4.12Å; V621-T690 HydrophobicContact CG2-CG2 4.39Å; C624-T690 HydrophobicContact CB-CG2 4.35Å; C687-T690 WeakPolarHBondContact O-CB 3.37Å; C687-T690 PolarHBondContact O-N 2.97Å; C687-T690 PolarHBondContact O-OG1 3.03Å; T690-V692 PolarHBondContact O-N 3.2Å; T690-V692 PolarHBondContact OG1-N 3.4Å
691V76.8Confident80.9Confident60 Ų6063 Ų6336%0.36435%0.352SS..SBendtrans-77.94174.3-64.80000113.5L615 D693 K737 V738L615-V691 HydrophobicContact CD1-CG2 3.21Å; L615-V691 HydrophobicContact CD2-CG2 3.99Å; L615-V691 HydrophobicContact CG-CG2 4.24Å; V691-D693 PolarHBondContact O-N 3.26Å; V691-K737 CarbonylContact O-C 3.55Å; V691-K737 VanDerWaalsContact O-CA 3.26Å; V691-K737 WeakPolarHBondContact O-CA 3.49Å; V691-V738 HydrophobicContact CG2-CG1 4.36Å; V691-V738 HydrophobicContact CG2-CG2 4.22Å; V691-V738 WeakPolarHBondContact O-CG2 3.45Å; V691-V738 PolarHBondContact O-N 3.12Å
692V80.5Confident80.2Confident9 Ų963 Ų636%0.05536%0.359CS..EExtended strand (participates in β ladder)trans-74.1125-176.5178.70000110.7V621 L628 T690 T694 V738 L740V621-V692 HydrophobicContact CG1-CG2 4.27Å; L628-V692 HydrophobicContact CD1-CG1 4.28Å; T690-V692 PolarHBondContact O-N 3.2Å; T690-V692 PolarHBondContact OG1-N 3.4Å; V692-T694 PolarHBondContact O-N 2.79Å; V692-V738 HydrophobicContact CG2-CG2 4.2Å; V692-L740 HydrophobicContact CB-CD1 4.23Å; V692-L740 HydrophobicContact CG1-CD1 3.57Å; V692-L740 HydrophobicContact CG2-CD1 3.67Å
693D80.4Confident79Confident6 Ų660 Ų603%0.03235%0.352CS..EExtended strand (participates in β ladder)trans-80100.2168.9-155.1-7.7000110.2V691 S695 R696 K737 V738V691-D693 PolarHBondContact O-N 3.26Å; D693-S695 PolarHBondContact O-N 3.12Å; D693-S695 VanDerWaalsContact O-N 3.07Å; D693-S695 PolarHBondContact OD1-N 3.28Å; D693-S695 PolarHBondContact OD1-OG 2.93Å; D693-S695 PolarHBondContact OD2-OG 3.41Å; D693-R696 HydrophobicContact CB-CB 4.22Å; D693-R696 PolarHBondContact O-N 3.37Å; D693-R696 IonicContact OD2-CZ 3.85Å; D693-R696 IonicContact OD2-NE 2.66Å; D693-R696 PolarHBondContact OD2-NE 3.32Å; D693-R696 IonicContact OD2-NH2 2.75Å; D693-R696 PolarHBondContact OD2-NH2 3.1Å; D693-K737 HydrophobicContact CB-CB 3.98Å; D693-K737 HydrophobicContact CB-CD 3.72Å; D693-K737 HydrophobicContact CB-CG 4.46Å; D693-K737 IonicContact OD1-NZ 3.8Å; D693-K737 PolarHBondContact OD1-NZ 2.95Å; D693-K737 WeakPolarHBondContact OD2-CD 3.35Å; D693-K737 IonicContact OD2-NZ 2.88Å; D693-V738 PolarHBondContact N-O 3.06Å; D693-V738 VanDerWaalsContact N-O 3.09Å
694T81.5Confident77.4Confident32 Ų3267 Ų6720%0.19638%0.384CS..EExtended strand (participates in β ladder)trans-61.2-18.4176.755.20000113C687 V692C687-T694 HydrophobicContact CB-CG2 3.83Å; V692-T694 PolarHBondContact O-N 2.79Å
695S77.3Confident75.7Confident30 Ų3068.6 Ų68.621%0.2139%0.391CS..EExtended strand (participates in β ladder)trans-77.8-17.6174.269.50000114.4D693D693-S695 PolarHBondContact O-N 3.12Å; D693-S695 VanDerWaalsContact O-N 3.07Å; D693-S695 PolarHBondContact OD1-N 3.28Å; D693-S695 PolarHBondContact OD1-OG 2.93Å; D693-S695 PolarHBondContact OD2-OG 3.41Å
696R79.4Confident74.2Confident106 Ų10670.4 Ų70.440%0.439%0.387SS..EExtended strand (participates in β ladder)trans-12348.3-175.3-64.5-168.9-98.9178.1-15.3112.2D693 S729 D739 L740D693-R696 HydrophobicContact CB-CB 4.22Å; D693-R696 PolarHBondContact O-N 3.37Å; D693-R696 IonicContact OD2-CZ 3.85Å; D693-R696 IonicContact OD2-NE 2.66Å; D693-R696 PolarHBondContact OD2-NE 3.32Å; D693-R696 IonicContact OD2-NH2 2.75Å; D693-R696 PolarHBondContact OD2-NH2 3.1Å; R696-S729 VanDerWaalsContact NH1-CB 3.27Å; R696-D739 WeakPolarHBondContact CB-OD1 3.4Å; R696-D739 WeakPolarHBondContact CD-OD1 3.48Å; R696-D739 IonicContact CZ-OD1 2.71Å; R696-D739 IonicContact NE-OD1 3.12Å; R696-D739 PolarHBondContact NE-OD1 3.01Å; R696-D739 IonicContact NH1-OD1 3.83Å; R696-D739 PolarHBondContact NH1-OD1 3.35Å; R696-L740 PolarHBondContact O-N 3.44Å; R696-L740 VanDerWaalsContact O-N 3.11Å
697V83.8Confident72.8Confident6 Ų676.5 Ų76.54%0.03642%0.416CS..EExtended strand (participates in β ladder)trans-100.8135.8173.8-176.20000109.8L628 L632 Y676 L740 I742L628-V697 HydrophobicContact CD1-CG2 4.01Å; L632-V697 HydrophobicContact CD1-CG1 3.91Å; Y676-V697 WeakPolarHBondContact CD1-O 3.36Å; Y676-V697 WeakPolarHBondContact CE1-O 3.28Å; V697-L740 CarbonylContact C-O 3.43Å; V697-L740 VanDerWaalsContact CA-O 3.3Å; V697-L740 WeakPolarHBondContact CA-O 3.39Å; V697-I742 HydrophobicContact CG1-CD1 3.85Å; V697-I742 HydrophobicContact CG1-CG1 4.35Å
698K83.6Confident71.6Confident130 Ų13082.4 Ų82.457%0.56545%0.447SS*.EExtended strand (participates in β ladder)trans-129.1136.6174-65.2-177.2179.2179.70111.3V700 L740 N741 I742K698-V700 HydrophobicContact CB-CG2 4.39Å; K698-L740 PolarHBondContact N-O 3.47Å; K698-N741 CarbonylContact O-C 3.14Å; K698-N741 WeakPolarHBondContact O-CA 3.32Å; K698-I742 PolarHBondContact O-N 3.39Å
699L79.9Confident71.1Confident32 Ų3277.2 Ų77.217%0.16842%0.421CS..EExtended strand (participates in β ladder)trans-90.9123.4168.7-165.274.7000109.2V633 F636 Y676 I742 R744V633-L699 HydrophobicContact CG2-CD1 4.44Å; V633-L699 HydrophobicContact CG2-CD2 4.49Å; F636-L699 HydrophobicContact CD2-CD2 3.85Å; F636-L699 HydrophobicContact CE2-CD2 4.22Å; Y676-L699 PolarHBondContact OH-N 3.08Å; L699-I742 CarbonylContact C-O 3.45Å; L699-I742 WeakPolarHBondContact CA-O 3.26Å; L699-I742 HydrophobicContact CD1-CB 4.31Å; L699-I742 HydrophobicContact CD1-CG2 4.21Å; L699-R744 HydrophobicContact CD1-CB 4.28Å; L699-R744 HydrophobicContact CD2-CB 4.18Å; L699-R744 HydrophobicContact CD2-CG 4.01Å; L699-R744 HydrophobicContact CG-CB 4.09Å; L699-R744 HydrophobicContact CG-CG 4.47Å
700V81.6Confident71Confident54 Ų5477.1 Ų77.133%0.32740%0.401SS..EExtended strand (participates in β ladder)trans-121.7147.6-175.7-162.20000110.1K698 A702 N741 I742 I743 R744K698-V700 HydrophobicContact CB-CG2 4.39Å; V700-A702 VanDerWaalsContact CG1-O 3.31Å; V700-A702 WeakPolarHBondContact CG1-O 3.45Å; V700-N741 HydrophobicContact CG2-CB 3.91Å; V700-I742 PolarHBondContact N-O 2.91Å; V700-I743 WeakPolarHBondContact O-CA 3.47Å; V700-R744 PolarHBondContact O-N 2.97Å
701E74.8Confident71Confident153 Ų15379.6 Ų79.672%0.71541%0.414SS*.SBendtrans-80.5-29.7-179.6-66.1-169.7157.700113.7
702A68.3Low71.2Confident64 Ų6476.9 Ų76.953%0.52940%0.397SS..SBendtrans-143.9153.2-17700000111.7V700 E704V700-A702 VanDerWaalsContact CG1-O 3.31Å; V700-A702 WeakPolarHBondContact CG1-O 3.45Å; A702-E704 PolarHBondContact O-N 3.08Å
703S61.4Low71.2Confident62 Ų6280.2 Ų80.243%0.43441%0.414SS..  trans-78.5112.7174.8-1700000109.8
704E54.2Low71.3Confident145 Ų14580.2 Ų80.268%0.67841%0.414SS*.  trans-96.3102.9161.4-72.4-176.5-177.700107.9A702 K706A702-E704 PolarHBondContact O-N 3.08Å; E704-K706 PolarHBondContact O-N 3.12Å; E704-K706 IonicContact OE2-NZ 3.93Å
705Q47.7Very low71.1Confident155 Ų15584.5 Ų84.572%0.72443%0.427SS*.  trans-73.299.9175.8-168.7161.63.600109.1
706K50.8Low71Confident142 Ų14284.2 Ų84.262%0.61742%0.424SS*.  trans-90.1144.8168.3-70.5-179.1-179.8172.80109.1E704 D708 S709E704-K706 PolarHBondContact O-N 3.12Å; E704-K706 IonicContact OE2-NZ 3.93Å; K706-D708 PolarHBondContact O-N 3.3Å; K706-S709 PolarHBondContact O-N 2.91Å; K706-S709 VanDerWaalsContact O-N 3.13Å; K706-S709 PolarHBondContact O-OG 2.89Å
707D52.4Low70.7Confident172 Ų17288.6 Ų88.692%0.9245%0.449SS*.THydrogen-bonded Turntrans-49.7-21.6-166.7-75-33.6000116.3
708D58.8Low70.1Confident132 Ų13294.8 Ų94.871%0.70648%0.482SS*.THydrogen-bonded Turntrans-114.821.9-175.7-65.5-28.3000115.1K706K706-D708 PolarHBondContact O-N 3.3Å
709S67.2Low69.4Low27 Ų2794.1 Ų94.119%0.18949%0.485CS..  trans-115136.8-177.758.50000113.7K706K706-S709 PolarHBondContact O-N 2.91Å; K706-S709 VanDerWaalsContact O-N 3.13Å; K706-S709 PolarHBondContact O-OG 2.89Å
710N72.2Confident69.3Low77 Ų7793 Ų9341%0.41248%0.479SS..EExtended strand (participates in β ladder)trans-95.5127.8179.5-69.8-41.7000110.7T725 Y726N710-T725 CarbonylContact O-C 3.53Å; N710-T725 WeakPolarHBondContact O-CA 3.38Å; N710-Y726 HydrophobicContact CB-CD1 3.84Å; N710-Y726 HydrophobicContact CB-CD2 4.43Å; N710-Y726 HydrophobicContact CB-CE1 3.31Å; N710-Y726 HydrophobicContact CB-CE2 3.99Å; N710-Y726 HydrophobicContact CB-CG 4.37Å; N710-Y726 VanDerWaalsContact CB-CZ 3.41Å; N710-Y726 PolarHBondContact N-O 2.91Å; N710-Y726 VanDerWaalsContact N-O 3.1Å; N710-Y726 PolarHBondContact ND2-OH 3.03Å; N710-Y726 WeakPolarHBondContact O-CD1 3.47Å; N710-Y726 PolarHBondContact O-N 2.66Å
711L78.8Confident69.1Low78 Ų7896.1 Ų96.141%0.40849%0.485SS..EExtended strand (participates in β ladder)trans-94.9127.9178.5178.868.8000111.2F723 T725L711-F723 HydrophobicContact CD1-CB 4.35Å; L711-F723 HydrophobicContact CD1-CD1 4.49Å; L711-T725 HydrophobicContact CB-CG2 4.41Å; L711-T725 HydrophobicContact CD1-CG2 3.8Å
712C81.1Confident69.4Low2 Ų288.9 Ų88.91%0.01445%0.451CS..EExtended strand (participates in β ladder)trans-114.1152.8169.6-61.50000111.1C616 F724 Y726C616-C712 HydrophobicContact CB-CB 3.88Å; C616-C712 WeakPolarHBondContact CB-SG 3.3Å; C616-C712 WeakPolarHBondContact SG-CB 3.27Å; C616-C712 CovalentContact SG-SG 2.05Å; C616-C712 PolarHBondContact SG-SG 2.73Å; C712-F724 HydrophobicContact CB-CD1 3.93Å; C712-F724 HydrophobicContact CB-CD2 4.08Å; C712-F724 HydrophobicContact CB-CE1 3.42Å; C712-F724 VanDerWaalsContact CB-CE1 3.42Å; C712-F724 HydrophobicContact CB-CE2 3.57Å; C712-F724 HydrophobicContact CB-CG 4.25Å; C712-F724 HydrophobicContact CB-CZ 3.23Å; C712-F724 PolarHBondContact N-O 2.79Å; C712-F724 PolarHBondContact O-N 3.15Å; C712-F724 VanDerWaalsContact SG-CE2 3.56Å; C712-F724 VanDerWaalsContact SG-CZ 3.53Å; C712-Y726 WeakPolarHBondContact SG-CE1 3.34Å
713I79.9Confident70.1Confident80 Ų8087.7 Ų87.741%0.4143%0.434SS..EExtended strand (participates in β ladder)trans-125.8125.7176.4-48.6176.7000108.3R721 V722 F723I713-R721 HydrophobicContact CG2-CB 4.47Å; I713-V722 WeakPolarHBondContact CA-O 3.47Å; I713-F723 HydrophobicContact CB-CD1 4.48Å; I713-F723 HydrophobicContact CD1-CD1 4.17Å; I713-F723 HydrophobicContact CD1-CE1 3.7Å; I713-F723 HydrophobicContact CG1-CD1 3.72Å; I713-F723 HydrophobicContact CG1-CE1 3.75Å; I713-F723 HydrophobicContact CG2-CD1 4.3Å; I713-F723 HydrophobicContact CG2-CE1 4.07Å
714I82.6Confident71.3Confident6 Ų684.8 Ų84.83%0.03141%0.414CS..EExtended strand (participates in β ladder)trans-122153.2174.859.8-174.7000110.3E622 V625 L626 V722 F724E622-I714 HydrophobicContact CG-CB 4.44Å; E622-I714 HydrophobicContact CG-CG2 4.1Å; V625-I714 HydrophobicContact CB-CD1 4.12Å; V625-I714 HydrophobicContact CG1-CD1 3.7Å; L626-I714 HydrophobicContact CD2-CD1 3.72Å; L626-I714 HydrophobicContact CD2-CG1 4.27Å; L626-I714 HydrophobicContact CG-CD1 3.9Å; I714-V722 HydrophobicContact CD1-CB 4.41Å; I714-V722 HydrophobicContact CD1-CG1 4.3Å; I714-V722 HydrophobicContact CG1-CB 3.73Å; I714-V722 HydrophobicContact CG1-CG1 4.11Å; I714-V722 PolarHBondContact N-O 3.46Å; I714-V722 PolarHBondContact O-N 3Å; I714-F724 HydrophobicContact CD1-CD1 4.18Å; I714-F724 HydrophobicContact CD1-CE1 4.04Å; I714-F724 HydrophobicContact CG1-CD1 4.46Å; I714-F724 HydrophobicContact CG1-CE1 4.35Å; I714-F724 HydrophobicContact CG2-CE1 3.8Å
715Y77.4Confident72.6Confident121 Ų12178.6 Ų78.648%0.47539%0.386SS..EExtended strand (participates in β ladder)trans-109.5133.5-178.8-64.1-90.7000109.6C720 R721Y715-C720 WeakPolarHBondContact CA-O 3.36Å; Y715-R721 HydrophobicContact CD1-CG 4.09Å; Y715-R721 HydrophobicContact CE1-CG 3.67Å
716T76.3Confident74.2Confident24 Ų2472 Ų7215%0.14735%0.354CS..  trans-79.9167170.864.80000111L626 D718 N719 C720 V722L626-T716 HydrophobicContact CD2-CG2 4.08Å; T716-D718 PolarHBondContact O-N 3.08Å; T716-D718 VanDerWaalsContact O-N 3.16Å; T716-D718 PolarHBondContact OG1-N 3.28Å; T716-N719 PolarHBondContact O-N 3.15Å; T716-C720 HydrophobicContact CG2-CB 4.44Å; T716-C720 PolarHBondContact N-O 2.86Å; T716-C720 VanDerWaalsContact OG1-CB 3.28Å; T716-C720 WeakPolarHBondContact OG1-CB 3.34Å; T716-C720 PolarHBondContact OG1-N 3.05Å; T716-C720 VanDerWaalsContact OG1-N 3.16Å; T716-V722 HydrophobicContact CG2-CG2 3.71Å
717E71.3Confident75.4Confident199 Ų19971.4 Ų71.493%0.9335%0.348SS*.THydrogen-bonded Turntrans-56.4-28.2172.6-65.2-171.1164.400112.6N719E717-N719 PolarHBondContact O-N 2.83Å
718D71.9Confident76.5Confident135 Ų13566.4 Ų66.472%0.72232%0.317SS*.THydrogen-bonded Turntrans-8012175.4-61.5-44.6000114.1T716 C720T716-D718 PolarHBondContact O-N 3.08Å; T716-D718 VanDerWaalsContact O-N 3.16Å; T716-D718 PolarHBondContact OG1-N 3.28Å; D718-C720 PolarHBondContact O-N 2.74Å
719N69.8Low76.6Confident117 Ų11761.2 Ų61.263%0.62629%0.291SS*.  trans5727.4-173.4-69.5-46.5000114.3T716 E717T716-N719 PolarHBondContact O-N 3.15Å; E717-N719 PolarHBondContact O-N 2.83Å
720C76.8Confident76.2Confident7 Ų763.8 Ų63.85%0.04730%0.303CS..  trans-85.9140.6174.5-53.80000110.8Y715 T716 D718 E747 C748Y715-C720 WeakPolarHBondContact CA-O 3.36Å; T716-C720 HydrophobicContact CG2-CB 4.44Å; T716-C720 PolarHBondContact N-O 2.86Å; T716-C720 VanDerWaalsContact OG1-CB 3.28Å; T716-C720 WeakPolarHBondContact OG1-CB 3.34Å; T716-C720 PolarHBondContact OG1-N 3.05Å; T716-C720 VanDerWaalsContact OG1-N 3.16Å; D718-C720 PolarHBondContact O-N 2.74Å; C720-E747 WeakPolarHBondContact CA-O 3.3Å; C720-C748 HydrophobicContact CB-CB 4.06Å; C720-C748 WeakPolarHBondContact CB-SG 3.11Å; C720-C748 WeakPolarHBondContact SG-CB 3.38Å; C720-C748 CovalentContact SG-SG 2.03Å; C720-C748 PolarHBondContact SG-SG 3.23Å
721R77.1Confident75.2Confident120 Ų12064.4 Ų64.445%0.45332%0.318SS..EExtended strand (participates in β ladder)trans-84129.7174.4-62.4178.1-177.6-176.9-2.8110.6I713 Y715 F723 S746 E747I713-R721 HydrophobicContact CG2-CB 4.47Å; Y715-R721 HydrophobicContact CD1-CG 4.09Å; Y715-R721 HydrophobicContact CE1-CG 3.67Å; R721-F723 HydrophobicContact CB-CE2 3.97Å; R721-F723 HydrophobicContact CB-CZ 4.13Å; R721-S746 WeakPolarHBondContact O-CA 3.41Å; R721-S746 WeakPolarHBondContact O-CB 3.3Å; R721-E747 HydrophobicContact CB-CB 4.37Å; R721-E747 PolarHBondContact N-O 2.86Å; R721-E747 PolarHBondContact O-N 3.12Å
722V81.2Confident73.6Confident1 Ų166.7 Ų66.71%0.00633%0.33CS..EExtended strand (participates in β ladder)trans-121.9131.9176.1-179.10000108.5R629 I713 I714 T716R629-V722 VanDerWaalsContact CD-CG1 3.45Å; I713-V722 WeakPolarHBondContact CA-O 3.47Å; I714-V722 HydrophobicContact CD1-CB 4.41Å; I714-V722 HydrophobicContact CD1-CG1 4.3Å; I714-V722 HydrophobicContact CG1-CB 3.73Å; I714-V722 HydrophobicContact CG1-CG1 4.11Å; I714-V722 PolarHBondContact N-O 3.46Å; I714-V722 PolarHBondContact O-N 3Å; T716-V722 HydrophobicContact CG2-CG2 3.71Å
723F82.9Confident72.1Confident39 Ų3974.7 Ų74.717%0.17136%0.361CS..EExtended strand (participates in β ladder)trans-112.4137.2-176.2-60.7-89.3000109.7L711 I713 R721 I743 E747L711-F723 HydrophobicContact CD1-CB 4.35Å; L711-F723 HydrophobicContact CD1-CD1 4.49Å; I713-F723 HydrophobicContact CB-CD1 4.48Å; I713-F723 HydrophobicContact CD1-CD1 4.17Å; I713-F723 HydrophobicContact CD1-CE1 3.7Å; I713-F723 HydrophobicContact CG1-CD1 3.72Å; I713-F723 HydrophobicContact CG1-CE1 3.75Å; I713-F723 HydrophobicContact CG2-CD1 4.3Å; I713-F723 HydrophobicContact CG2-CE1 4.07Å; R721-F723 HydrophobicContact CB-CE2 3.97Å; R721-F723 HydrophobicContact CB-CZ 4.13Å; F723-I743 HydrophobicContact CB-CB 4.29Å; F723-I743 HydrophobicContact CB-CD1 3.68Å; F723-I743 HydrophobicContact CB-CG1 4.11Å; F723-I743 WeakPolarHBondContact O-CB 3.41Å; F723-I743 WeakPolarHBondContact O-CG1 3.25Å; F723-I743 PolarHBondContact O-N 2.56Å; F723-E747 HydrophobicContact CE2-CG 4.46Å
724F86Confident70.7Confident2 Ų276.9 Ų76.91%0.00938%0.378CS..EExtended strand (participates in β ladder)trans-143.2147.517068.7-88.8000110.9V625 C712 I714 Y726 L740 N741 I742V625-F724 HydrophobicContact CG1-CB 4.46Å; V625-F724 HydrophobicContact CG1-CD1 3.78Å; V625-F724 HydrophobicContact CG1-CE1 4.07Å; V625-F724 HydrophobicContact CG1-CG 4.09Å; V625-F724 HydrophobicContact CG2-CE1 4.37Å; V625-F724 HydrophobicContact CG2-CE2 4.32Å; V625-F724 HydrophobicContact CG2-CZ 4.19Å; C712-F724 HydrophobicContact CB-CD1 3.93Å; C712-F724 HydrophobicContact CB-CD2 4.08Å; C712-F724 HydrophobicContact CB-CE1 3.42Å; C712-F724 VanDerWaalsContact CB-CE1 3.42Å; C712-F724 HydrophobicContact CB-CE2 3.57Å; C712-F724 HydrophobicContact CB-CG 4.25Å; C712-F724 HydrophobicContact CB-CZ 3.23Å; C712-F724 PolarHBondContact N-O 2.79Å; C712-F724 PolarHBondContact O-N 3.15Å; C712-F724 VanDerWaalsContact SG-CE2 3.56Å; C712-F724 VanDerWaalsContact SG-CZ 3.53Å; I714-F724 HydrophobicContact CD1-CD1 4.18Å; I714-F724 HydrophobicContact CD1-CE1 4.04Å; I714-F724 HydrophobicContact CG1-CD1 4.46Å; I714-F724 HydrophobicContact CG1-CE1 4.35Å; I714-F724 HydrophobicContact CG2-CE1 3.8Å; F724-Y726 HydrophobicContact CE2-CD1 4.35Å; F724-L740 HydrophobicContact CB-CD2 4.02Å; F724-L740 HydrophobicContact CD2-CD2 3.7Å; F724-L740 HydrophobicContact CD2-CG 4.19Å; F724-L740 HydrophobicContact CE2-CD2 4.44Å; F724-L740 HydrophobicContact CG-CD2 4.08Å; F724-N741 CarbonylContact C-O 3.55Å; F724-N741 WeakPolarHBondContact CA-O 3.47Å; F724-N741 WeakPolarHBondContact CB-O 2.98Å; F724-I742 HydrophobicContact CB-CG1 4.37Å
725T82.4Confident69.2Low14 Ų1483.7 Ų83.79%0.08641%0.414CS..EExtended strand (participates in β ladder)trans-110.8139.7173.463.80000110N710 L711 N741N710-T725 CarbonylContact O-C 3.53Å; N710-T725 WeakPolarHBondContact O-CA 3.38Å; L711-T725 HydrophobicContact CB-CG2 4.41Å; L711-T725 HydrophobicContact CD1-CG2 3.8Å; T725-N741 PolarHBondContact N-O 2.74Å; T725-N741 PolarHBondContact O-N 2.89Å; T725-N741 WeakPolarHBondContact OG1-CB 3.02Å; T725-N741 PolarHBondContact OG1-ND2 3.19Å
726Y81Confident68.5Low17 Ų1780.1 Ų80.17%0.06740%0.4CS..EExtended strand (participates in β ladder)trans-122.4149.8174.571.3-82.3000112L615 N710 C712 F724 Y728 V738 D739L615-Y726 HydrophobicContact CD2-CD2 4.07Å; L615-Y726 HydrophobicContact CD2-CE2 4.19Å; L615-Y726 HydrophobicContact CD2-CG 4.35Å; N710-Y726 HydrophobicContact CB-CD1 3.84Å; N710-Y726 HydrophobicContact CB-CD2 4.43Å; N710-Y726 HydrophobicContact CB-CE1 3.31Å; N710-Y726 HydrophobicContact CB-CE2 3.99Å; N710-Y726 HydrophobicContact CB-CG 4.37Å; N710-Y726 VanDerWaalsContact CB-CZ 3.41Å; N710-Y726 PolarHBondContact N-O 2.91Å; N710-Y726 VanDerWaalsContact N-O 3.1Å; N710-Y726 PolarHBondContact ND2-OH 3.03Å; N710-Y726 WeakPolarHBondContact O-CD1 3.47Å; N710-Y726 PolarHBondContact O-N 2.66Å; C712-Y726 WeakPolarHBondContact SG-CE1 3.34Å; F724-Y726 HydrophobicContact CE2-CD1 4.35Å; Y726-Y728 AromaticContact CE2-CE2 3.92Å; Y726-Y728 HydrophobicContact CE2-CE2 3.92Å; Y726-Y728 AromaticContact CE2-CZ 3.97Å; Y726-V738 HydrophobicContact CD2-CB 4.49Å; Y726-V738 HydrophobicContact CD2-CG1 4.12Å; Y726-D739 VanDerWaalsContact CA-O 3.24Å; Y726-D739 WeakPolarHBondContact CA-O 3.24Å
727R76.7Confident68.2Low130 Ų13083.5 Ų83.549%0.49141%0.412SS..EExtended strand (participates in β ladder)trans-135.9137.8174.3-164179.284.8138.25.1109.8S729 V738 D739R727-S729 PolarHBondContact O-N 2.8Å; R727-V738 WeakPolarHBondContact O-CA 3.29Å; R727-D739 PolarHBondContact N-O 3.42Å; R727-D739 PolarHBondContact O-N 3.21Å
728Y74.4Confident68.6Low66 Ų6674 Ų7426%0.25937%0.368SS..EExtended strand (participates in β ladder)trans-71.5124.9172.4-64.9-77.4000109.7Y726 R736 V738Y726-Y728 AromaticContact CE2-CE2 3.92Å; Y726-Y728 HydrophobicContact CE2-CE2 3.92Å; Y726-Y728 AromaticContact CE2-CZ 3.97Å; Y728-R736 HydrophobicContact CD1-CB 4.33Å; Y728-V738 HydrophobicContact CD1-CG1 3.6Å; Y728-V738 HydrophobicContact CE1-CG1 3.62Å; Y728-V738 HydrophobicContact CG-CG1 4.39Å
729S61.6Low68.9Low24 Ų2469.1 Ų69.117%0.16834%0.342CS..  trans-77.3-30.9-17757.20000113.4R696 R727 K737R696-S729 VanDerWaalsContact NH1-CB 3.27Å; R727-S729 PolarHBondContact O-N 2.8Å; S729-K737 PolarHBondContact N-O 3.14Å; S729-K737 PolarHBondContact OG-O 3.33Å
730D58.5Low69.6Low81 Ų8163.6 Ų63.643%0.43331%0.312SS..  trans-130.3136-166.6-61.6-62.4000112.9I732 R736D730-I732 PolarHBondContact O-N 2.98Å; D730-R736 PolarHBondContact O-NE 2.89Å
731A50.9Low69.9Low89 Ų8966.1 Ų66.174%0.73633%0.326SS*.SBendtrans-69.4-16.9-179.300000113.8R736A731-R736 PolarHBondContact O-NH2 2.02Å
732I45.1Very low70.2Confident127 Ų12760.4 Ų60.465%0.65130%0.304SS*.  trans-87.9120-173-58.8172000110.5D730 V734 R736D730-I732 PolarHBondContact O-N 2.98Å; I732-V734 VanDerWaalsContact C-N 3.34Å; I732-V734 HydrophobicContact CG2-CG2 4.17Å; I732-V734 PolarHBondContact O-N 2.98Å; I732-R736 VanDerWaalsContact O-CG 3.27Å; I732-R736 WeakPolarHBondContact O-CG 3.38Å
733Y50.5Low70.3Confident170 Ų17061.4 Ų61.467%0.66731%0.309SS*.G310 helixtrans-65.9-20.2-168.3-76.6-89.2000116.5R736Y733-R736 VanDerWaalsContact CD1-CZ 3.46Å; Y733-R736 VanDerWaalsContact CE1-NH2 3.28Å; Y733-R736 VanDerWaalsContact CE2-NH2 3.32Å
734V50.4Low70.1Confident126 Ų12663.2 Ų63.276%0.76432%0.315SS*.G310 helixtrans-82.8-23.4-162.9-142.90000114.6I732I732-V734 VanDerWaalsContact C-N 3.34Å; I732-V734 HydrophobicContact CG2-CG2 4.17Å; I732-V734 PolarHBondContact O-N 2.98Å
735N51.9Low69.6Low148 Ų14871 Ų7179%0.79135%0.349SS*.G310 helixtrans-140.941.7-179.6-77.9-27.9000111.2K737N735-K737 PolarHBondContact O-N 2.88Å; N735-K737 VanDerWaalsContact O-N 3.09Å
736R62.8Low69.3Low47 Ų4772.5 Ų72.518%0.17736%0.36CS..  trans-62.3116.6-177.7-75-171.9172.1170.40.9110.4E612 Y728 D730 A731 I732 Y733E612-R736 IonicContact OE1-CZ 3.65Å; E612-R736 IonicContact OE1-NH1 2.72Å; E612-R736 PolarHBondContact OE1-NH1 3.26Å; Y728-R736 HydrophobicContact CD1-CB 4.33Å; D730-R736 PolarHBondContact O-NE 2.89Å; A731-R736 PolarHBondContact O-NH2 2.02Å; I732-R736 VanDerWaalsContact O-CG 3.27Å; I732-R736 WeakPolarHBondContact O-CG 3.38Å; Y733-R736 VanDerWaalsContact CD1-CZ 3.46Å; Y733-R736 VanDerWaalsContact CE1-NH2 3.28Å; Y733-R736 VanDerWaalsContact CE2-NH2 3.32Å
737K69.8Low68.8Low94 Ų9477.3 Ų77.341%0.40938%0.383SS..  trans-93.7154.5162.8-69-165.9170.7-173.70110.4V691 D693 S729 N735V691-K737 CarbonylContact O-C 3.55Å; V691-K737 VanDerWaalsContact O-CA 3.26Å; V691-K737 WeakPolarHBondContact O-CA 3.49Å; D693-K737 HydrophobicContact CB-CB 3.98Å; D693-K737 HydrophobicContact CB-CD 3.72Å; D693-K737 HydrophobicContact CB-CG 4.46Å; D693-K737 IonicContact OD1-NZ 3.8Å; D693-K737 PolarHBondContact OD1-NZ 2.95Å; D693-K737 WeakPolarHBondContact OD2-CD 3.35Å; D693-K737 IonicContact OD2-NZ 2.88Å; S729-K737 PolarHBondContact N-O 3.14Å; S729-K737 PolarHBondContact OG-O 3.33Å; N735-K737 PolarHBondContact O-N 2.88Å; N735-K737 VanDerWaalsContact O-N 3.09Å
738V78.8Confident68.6Low0 Ų074.2 Ų74.20%038%0.38CS..EExtended strand (participates in β ladder)trans-110.2134.6175.1-62.90000111.5L615 V691 V692 D693 Y726 R727 Y728 L740L615-V738 HydrophobicContact CD2-CG1 4.23Å; L615-V738 HydrophobicContact CD2-CG2 4.05Å; V691-V738 HydrophobicContact CG2-CG1 4.36Å; V691-V738 HydrophobicContact CG2-CG2 4.22Å; V691-V738 WeakPolarHBondContact O-CG2 3.45Å; V691-V738 PolarHBondContact O-N 3.12Å; V692-V738 HydrophobicContact CG2-CG2 4.2Å; D693-V738 PolarHBondContact N-O 3.06Å; D693-V738 VanDerWaalsContact N-O 3.09Å; Y726-V738 HydrophobicContact CD2-CB 4.49Å; Y726-V738 HydrophobicContact CD2-CG1 4.12Å; R727-V738 WeakPolarHBondContact O-CA 3.29Å; Y728-V738 HydrophobicContact CD1-CG1 3.6Å; Y728-V738 HydrophobicContact CE1-CG1 3.62Å; Y728-V738 HydrophobicContact CG-CG1 4.39Å; V738-L740 HydrophobicContact CG2-CD1 4.39Å
739D78.9Confident68Low33 Ų3376.5 Ų76.518%0.17640%0.401CS..EExtended strand (participates in β ladder)trans-78.3137.3167.1-59.3-30.5000108.2R696 Y726 R727R696-D739 WeakPolarHBondContact CB-OD1 3.4Å; R696-D739 WeakPolarHBondContact CD-OD1 3.48Å; R696-D739 IonicContact CZ-OD1 2.71Å; R696-D739 IonicContact NE-OD1 3.12Å; R696-D739 PolarHBondContact NE-OD1 3.01Å; R696-D739 IonicContact NH1-OD1 3.83Å; R696-D739 PolarHBondContact NH1-OD1 3.35Å; Y726-D739 VanDerWaalsContact CA-O 3.24Å; Y726-D739 WeakPolarHBondContact CA-O 3.24Å; R727-D739 PolarHBondContact N-O 3.42Å; R727-D739 PolarHBondContact O-N 3.21Å
740L83.7Confident67.8Low0 Ų084.8 Ų84.80%043%0.434CS..EExtended strand (participates in β ladder)trans-128.6120.4-169.9-135.7141.8000111.4V625 V692 R696 V697 K698 F724 V738 I742V625-L740 HydrophobicContact CG1-CD2 4.29Å; V625-L740 HydrophobicContact CG2-CD1 3.97Å; V625-L740 HydrophobicContact CG2-CD2 3.92Å; V692-L740 HydrophobicContact CB-CD1 4.23Å; V692-L740 HydrophobicContact CG1-CD1 3.57Å; V692-L740 HydrophobicContact CG2-CD1 3.67Å; R696-L740 PolarHBondContact O-N 3.44Å; R696-L740 VanDerWaalsContact O-N 3.11Å; V697-L740 CarbonylContact C-O 3.43Å; V697-L740 VanDerWaalsContact CA-O 3.3Å; V697-L740 WeakPolarHBondContact CA-O 3.39Å; K698-L740 PolarHBondContact N-O 3.47Å; F724-L740 HydrophobicContact CB-CD2 4.02Å; F724-L740 HydrophobicContact CD2-CD2 3.7Å; F724-L740 HydrophobicContact CD2-CG 4.19Å; F724-L740 HydrophobicContact CE2-CD2 4.44Å; F724-L740 HydrophobicContact CG-CD2 4.08Å; V738-L740 HydrophobicContact CG2-CD1 4.39Å; L740-I742 HydrophobicContact CD2-CD1 4.05Å; L740-I742 HydrophobicContact CD2-CG1 3.52Å
741N83.2Confident67.8Low61 Ų6187 Ų8733%0.32645%0.451SS..EExtended strand (participates in β ladder)trans-107.2117.2170.9-56.7-41.1000109.5K698 V700 F724 T725K698-N741 CarbonylContact O-C 3.14Å; K698-N741 WeakPolarHBondContact O-CA 3.32Å; V700-N741 HydrophobicContact CG2-CB 3.91Å; F724-N741 CarbonylContact C-O 3.55Å; F724-N741 WeakPolarHBondContact CA-O 3.47Å; F724-N741 WeakPolarHBondContact CB-O 2.98Å; T725-N741 PolarHBondContact N-O 2.74Å; T725-N741 PolarHBondContact O-N 2.89Å; T725-N741 WeakPolarHBondContact OG1-CB 3.02Å; T725-N741 PolarHBondContact OG1-ND2 3.19Å
742I83.8Confident68.5Low0 Ų088.6 Ų88.60%045%0.446CS..EExtended strand (participates in β ladder)trans-102.6131.7-178.5-57.4175.5000109V625 L628 R629 V697 K698 L699 V700 F724 L740V625-I742 HydrophobicContact CG1-CD1 4.18Å; V625-I742 HydrophobicContact CG1-CG1 4.33Å; L628-I742 HydrophobicContact CB-CD1 4.02Å; R629-I742 HydrophobicContact CB-CD1 4.47Å; R629-I742 HydrophobicContact CB-CG2 3.89Å; R629-I742 HydrophobicContact CG-CG2 3.88Å; V697-I742 HydrophobicContact CG1-CD1 3.85Å; V697-I742 HydrophobicContact CG1-CG1 4.35Å; K698-I742 PolarHBondContact O-N 3.39Å; L699-I742 CarbonylContact C-O 3.45Å; L699-I742 WeakPolarHBondContact CA-O 3.26Å; L699-I742 HydrophobicContact CD1-CB 4.31Å; L699-I742 HydrophobicContact CD1-CG2 4.21Å; V700-I742 PolarHBondContact N-O 2.91Å; F724-I742 HydrophobicContact CB-CG1 4.37Å; L740-I742 HydrophobicContact CD2-CD1 4.05Å; L740-I742 HydrophobicContact CD2-CG1 3.52Å
743I83.1Confident69.5Low21 Ų2187.9 Ų87.911%0.10844%0.443CS..EExtended strand (participates in β ladder)trans-83.2132.2178.5-56.4-170.1000110.7V700 F723V700-I743 WeakPolarHBondContact O-CA 3.47Å; F723-I743 HydrophobicContact CB-CB 4.29Å; F723-I743 HydrophobicContact CB-CD1 3.68Å; F723-I743 HydrophobicContact CB-CG1 4.11Å; F723-I743 WeakPolarHBondContact O-CB 3.41Å; F723-I743 WeakPolarHBondContact O-CG1 3.25Å; F723-I743 PolarHBondContact O-N 2.56Å
744R79.3Confident70.8Confident77 Ų7785.9 Ų85.929%0.29144%0.443SS..SBendtrans-66.2-49.8-176.6-170.4173.5-176.8-170.90112.7R629 V633 D637 E640 L699 V700R629-R744 PolarHBondContact NH2-O 3.25Å; V633-R744 HydrophobicContact CG2-CG 4.48Å; D637-R744 IonicContact OD1-CZ 3.72Å; D637-R744 IonicContact OD1-NH2 3.1Å; D637-R744 PolarHBondContact OD1-NH2 3.31Å; E640-R744 IonicContact OE2-NH2 3.97Å; L699-R744 HydrophobicContact CD1-CB 4.28Å; L699-R744 HydrophobicContact CD2-CB 4.18Å; L699-R744 HydrophobicContact CD2-CG 4.01Å; L699-R744 HydrophobicContact CG-CB 4.09Å; L699-R744 HydrophobicContact CG-CG 4.47Å; V700-R744 PolarHBondContact O-N 2.97Å
745K75.9Confident72.2Confident167 Ų16785.5 Ų85.573%0.72644%0.436SS*.  trans-76.6128.9-176.1-70.5179.7179.7172.30111.2
746S75.5Confident73.8Confident45 Ų4586.3 Ų86.332%0.31543%0.429SS..  trans-103.8143.6168.747.20000111.8R629 R721R629-S746 PolarHBondContact NH2-OG 3.32Å; R721-S746 WeakPolarHBondContact O-CA 3.41Å; R721-S746 WeakPolarHBondContact O-CB 3.3Å
747E70.4Confident74.8Confident117 Ų11788.7 Ų88.755%0.54744%0.444SS..BIsolated β-bridgetrans-91.1105.4173.4-61.8179.4164.800109.2C720 R721 F723C720-E747 WeakPolarHBondContact CA-O 3.3Å; R721-E747 HydrophobicContact CB-CB 4.37Å; R721-E747 PolarHBondContact N-O 2.86Å; R721-E747 PolarHBondContact O-N 3.12Å; F723-E747 HydrophobicContact CE2-CG 4.46Å
748C72Confident75.6Confident65 Ų6587.7 Ų87.744%0.43945%0.446SS..  trans-105.8126.8174.7-52.10000109.6C720 K750C720-C748 HydrophobicContact CB-CB 4.06Å; C720-C748 WeakPolarHBondContact CB-SG 3.11Å; C720-C748 WeakPolarHBondContact SG-CB 3.38Å; C720-C748 CovalentContact SG-SG 2.03Å; C720-C748 PolarHBondContact SG-SG 3.23Å; C748-K750 PolarHBondContact O-N 3.48Å; C748-K750 VanDerWaalsContact O-N 3.16Å
749T62.9Low76.1Confident115 Ų11592.4 Ų92.471%0.70647%0.47SS*.  trans-70.8108.7171.651.50000109.3T751T749-T751 PolarHBondContact O-N 3.27Å; T749-T751 VanDerWaalsContact O-N 3.16Å
750K57.5Low76.6Confident198 Ų19892.9 Ų92.986%0.86148%0.483SS*.  trans-69.4109.1170.6-80.1-177.7179.1176.60109.1C748 I752C748-K750 PolarHBondContact O-N 3.48Å; C748-K750 VanDerWaalsContact O-N 3.16Å; K750-I752 PolarHBondContact O-N 3.37Å
751T58.2Low77Confident126 Ų12696.8 Ų96.877%0.77351%0.507SS*.  trans-69.4111.5168.553.60000108.8T749 N753T749-T751 PolarHBondContact O-N 3.27Å; T749-T751 VanDerWaalsContact O-N 3.16Å; T751-N753 PolarHBondContact O-N 3.48Å
752I65.7Low77.5Confident124 Ų12498.4 Ų98.464%0.63652%0.515SS*.  trans-69.9126.1174.7-67.9170.8000108.5K750 I754 I757K750-I752 PolarHBondContact O-N 3.37Å; I752-I754 PolarHBondContact O-N 2.93Å; I752-I757 HydrophobicContact CG2-CD1 3.62Å; I752-I757 HydrophobicContact CG2-CG1 4.46Å
753N65.1Low77.9Confident112 Ų112101.2 Ų101.260%0.59954%0.538SS*.  trans-68.595.3175.3-92.3-38.3000110.3T751 L755 Y756T751-N753 PolarHBondContact O-N 3.48Å; N753-L755 PolarHBondContact O-N 3.49Å; N753-Y756 HydrophobicContact CB-CD2 3.63Å; N753-Y756 HydrophobicContact CB-CE2 3.96Å; N753-Y756 PolarHBondContact O-N 2.99Å; N753-Y756 VanDerWaalsContact O-N 3.14Å
754I78.4Confident78.4Confident127 Ų127103.3 Ų103.365%0.65156%0.558SS**Hα-helixtrans-51.2-31.8-178-64.9166.5000112.2I752 Y756 I757 V758I752-I754 PolarHBondContact O-N 2.93Å; I754-Y756 VanDerWaalsContact C-N 3.32Å; I754-Y756 PolarHBondContact O-N 2.94Å; I754-I757 PolarHBondContact O-N 3.27Å; I754-V758 HydrophobicContact CG2-CG2 4.1Å; I754-V758 WeakPolarHBondContact O-CG2 3.41Å; I754-V758 PolarHBondContact O-N 3.07Å; I754-V758 VanDerWaalsContact O-N 3.1Å
755L79.5Confident79.1Confident118 Ų118105.3 Ų105.362%0.61857%0.573SS**Hα-helixtrans-55-41.6179.6-173.772.2000113.5N753 V758 L759N753-L755 PolarHBondContact O-N 3.49Å; L755-V758 PolarHBondContact O-N 3.37Å; L755-L759 HydrophobicContact CG-CD1 4.15Å; L755-L759 PolarHBondContact O-N 2.87Å
756Y85.1Confident80Confident166 Ų166101.4 Ų101.465%0.65156%0.563SS**Hα-helixtrans-71.1-34.6-178-68.9-71.1000112.4N753 I754 G760N753-Y756 HydrophobicContact CB-CD2 3.63Å; N753-Y756 HydrophobicContact CB-CE2 3.96Å; N753-Y756 PolarHBondContact O-N 2.99Å; N753-Y756 VanDerWaalsContact O-N 3.14Å; I754-Y756 VanDerWaalsContact C-N 3.32Å; I754-Y756 PolarHBondContact O-N 2.94Å; Y756-G760 PolarHBondContact O-N 3.14Å
757I84.1Confident81Confident97 Ų97104.5 Ų104.550%0.49758%0.576SS.*Hα-helixtrans-64.6-46.3174.8-62.4175.8000109.3I752 I754 L759 G760 V761I752-I757 HydrophobicContact CG2-CD1 3.62Å; I752-I757 HydrophobicContact CG2-CG1 4.46Å; I754-I757 PolarHBondContact O-N 3.27Å; I757-L759 PolarHBondContact O-N 3.09Å; I757-G760 PolarHBondContact O-N 2.98Å; I757-V761 WeakPolarHBondContact O-CG2 3.39Å; I757-V761 PolarHBondContact O-N 3.16Å
758V87.4Confident82.1Confident73 Ų73100.7 Ų100.744%0.44257%0.568SS.*Hα-helixtrans-61.4-44.9178.9175.40000111.2I754 L755 G760 V761 I762I754-V758 HydrophobicContact CG2-CG2 4.1Å; I754-V758 WeakPolarHBondContact O-CG2 3.41Å; I754-V758 PolarHBondContact O-N 3.07Å; I754-V758 VanDerWaalsContact O-N 3.1Å; L755-V758 PolarHBondContact O-N 3.37Å; V758-G760 PolarHBondContact O-N 3.21Å; V758-V761 PolarHBondContact O-N 2.85Å; V758-I762 HydrophobicContact CG1-CD1 3.92Å; V758-I762 VanDerWaalsContact O-CG1 3.31Å; V758-I762 WeakPolarHBondContact O-CG1 3.23Å; V758-I762 PolarHBondContact O-N 2.76Å; V758-I762 VanDerWaalsContact O-N 3.09Å
759L88.9Confident83.1Confident98 Ų9899.4 Ų99.451%0.51357%0.566SS.*Hα-helixtrans-63.2-40.7176.5-79.6165.8000112.7L755 I757 I762 A763L755-L759 HydrophobicContact CG-CD1 4.15Å; L755-L759 PolarHBondContact O-N 2.87Å; I757-L759 PolarHBondContact O-N 3.09Å; L759-I762 PolarHBondContact O-N 2.78Å; L759-A763 WeakPolarHBondContact O-CB 3.38Å; L759-A763 PolarHBondContact O-N 3.25Å
760G89.5Confident84.7Confident43 Ų4398.8 Ų98.844%0.44356%0.557SS.*Hα-helixtrans-63.5-42177.500000112.9Y756 I757 V758 A763 A764Y756-G760 PolarHBondContact O-N 3.14Å; I757-G760 PolarHBondContact O-N 2.98Å; V758-G760 PolarHBondContact O-N 3.21Å; G760-A763 PolarHBondContact O-N 3.38Å; G760-A764 WeakPolarHBondContact O-CB 3.41Å; G760-A764 PolarHBondContact O-N 3.39Å
761V92.5Very high86.5Confident82 Ų8293.6 Ų93.650%0.49754%0.538SS..Hα-helixtrans-66.1-43.9177.6174.30000111.2I757 V758 A763 A764 I765I757-V761 WeakPolarHBondContact O-CG2 3.39Å; I757-V761 PolarHBondContact O-N 3.16Å; V758-V761 PolarHBondContact O-N 2.85Å; V761-A763 VanDerWaalsContact C-N 3.34Å; V761-A763 PolarHBondContact O-N 3.18Å; V761-A764 PolarHBondContact O-N 3.15Å; V761-I765 HydrophobicContact CG1-CD1 3.97Å; V761-I765 WeakPolarHBondContact O-CG1 3.46Å; V761-I765 PolarHBondContact O-N 3Å; V761-I765 VanDerWaalsContact O-N 3.1Å
762I93.4Very high88.3Confident96 Ų9693.5 Ų93.549%0.49253%0.532SS..Hα-helixtrans-61-44.9176.7-67.5168.1000110.5V758 L759 A764 I765 V766V758-I762 HydrophobicContact CG1-CD1 3.92Å; V758-I762 VanDerWaalsContact O-CG1 3.31Å; V758-I762 WeakPolarHBondContact O-CG1 3.23Å; V758-I762 PolarHBondContact O-N 2.76Å; V758-I762 VanDerWaalsContact O-N 3.09Å; L759-I762 PolarHBondContact O-N 2.78Å; I762-A764 PolarHBondContact O-N 3.38Å; I762-I765 PolarHBondContact O-N 2.84Å; I762-V766 WeakPolarHBondContact O-CG2 3.46Å; I762-V766 PolarHBondContact O-N 3.34Å; I762-V766 VanDerWaalsContact O-N 3.1Å
763A92Very high89.7Confident59 Ų5993 Ų9349%0.48853%0.53SS..Hα-helixtrans-61.7-41.9178.100000112.3L759 G760 V761 I765 V766 L767L759-A763 WeakPolarHBondContact O-CB 3.38Å; L759-A763 PolarHBondContact O-N 3.25Å; G760-A763 PolarHBondContact O-N 3.38Å; V761-A763 VanDerWaalsContact C-N 3.34Å; V761-A763 PolarHBondContact O-N 3.18Å; A763-I765 PolarHBondContact O-N 3.1Å; A763-V766 PolarHBondContact O-N 3.02Å; A763-L767 WeakPolarHBondContact O-CB 3.38Å; A763-L767 PolarHBondContact O-N 3.47Å
764A92.9Very high91.1Very high64 Ų6493.4 Ų93.453%0.52953%0.531SS..Hα-helixtrans-63.4-41178.300000112.7G760 V761 I762 L767 G768G760-A764 WeakPolarHBondContact O-CB 3.41Å; G760-A764 PolarHBondContact O-N 3.39Å; V761-A764 PolarHBondContact O-N 3.15Å; I762-A764 PolarHBondContact O-N 3.38Å; A764-L767 PolarHBondContact O-N 3.43Å; A764-G768 PolarHBondContact O-N 3.18Å
765I94.5Very high91.9Very high120 Ų12092.1 Ų92.162%0.61553%0.525SS*.Hα-helixtrans-64.6-45.7177.4-66.6167000110.8V761 I762 A763 G768 G769V761-I765 HydrophobicContact CG1-CD1 3.97Å; V761-I765 WeakPolarHBondContact O-CG1 3.46Å; V761-I765 PolarHBondContact O-N 3Å; V761-I765 VanDerWaalsContact O-N 3.1Å; I762-I765 PolarHBondContact O-N 2.84Å; A763-I765 PolarHBondContact O-N 3.1Å; I765-G768 PolarHBondContact O-N 2.94Å; I765-G769 PolarHBondContact O-N 3.26Å
766V95.2Very high92.6Very high85 Ų8593.7 Ų93.752%0.51552%0.524SS..Hα-helixtrans-64.3-42.3178.6174.10000111.2I762 A763 G769 L770I762-V766 WeakPolarHBondContact O-CG2 3.46Å; I762-V766 PolarHBondContact O-N 3.34Å; I762-V766 VanDerWaalsContact O-N 3.1Å; A763-V766 PolarHBondContact O-N 3.02Å; V766-G769 PolarHBondContact O-N 2.74Å; V766-L770 HydrophobicContact CG1-CD1 4.3Å; V766-L770 PolarHBondContact O-N 3.06Å
767L95.1Very high93Very high110 Ų11092.7 Ų92.758%0.57652%0.523SS*.Hα-helixtrans-65.6-44.1178.8-153.594000111.6A763 A764 G769 L770 I771A763-L767 WeakPolarHBondContact O-CB 3.38Å; A763-L767 PolarHBondContact O-N 3.47Å; A764-L767 PolarHBondContact O-N 3.43Å; L767-G769 VanDerWaalsContact C-N 3.33Å; L767-G769 PolarHBondContact O-N 3.44Å; L767-L770 PolarHBondContact O-N 3.4Å; L767-I771 HydrophobicContact CD2-CD1 4.15Å; L767-I771 HydrophobicContact CG-CD1 4.36Å; L767-I771 VanDerWaalsContact O-CG1 3.32Å; L767-I771 WeakPolarHBondContact O-CG1 3.46Å; L767-I771 PolarHBondContact O-N 2.93Å
768G93.8Very high93.5Very high37 Ų3793.2 Ų93.238%0.38153%0.526SS..Hα-helixtrans-59.4-42.4175.500000112.4A764 I765 I771 L772A764-G768 PolarHBondContact O-N 3.18Å; I765-G768 PolarHBondContact O-N 2.94Å; G768-I771 PolarHBondContact O-N 2.97Å; G768-L772 WeakPolarHBondContact O-CB 3.34Å; G768-L772 PolarHBondContact O-N 3.43Å
769G94.1Very high93.9Very high38 Ų3893.7 Ų93.739%0.39253%0.529SS..Hα-helixtrans-62.7-42.7174.900000113.6I765 V766 L767 L772 L773I765-G769 PolarHBondContact O-N 3.26Å; V766-G769 PolarHBondContact O-N 2.74Å; L767-G769 VanDerWaalsContact C-N 3.33Å; L767-G769 PolarHBondContact O-N 3.44Å; G769-L772 PolarHBondContact O-N 3.42Å; G769-L773 WeakPolarHBondContact O-CG 3.36Å; G769-L773 PolarHBondContact O-N 3.2Å
770L96Very high94.1Very high102 Ų10292 Ų9253%0.53452%0.52SS..Hα-helixtrans-65.5-40.5176.7-78169.9000112.6V766 L767 L772 L773 L774V766-L770 HydrophobicContact CG1-CD1 4.3Å; V766-L770 PolarHBondContact O-N 3.06Å; L767-L770 PolarHBondContact O-N 3.4Å; L770-L772 VanDerWaalsContact C-N 3.32Å; L770-L773 PolarHBondContact O-N 3.32Å; L770-L774 PolarHBondContact O-N 3.34Å
771I95.1Very high94.3Very high88 Ų8892.9 Ų92.945%0.45152%0.517SS..Hα-helixtrans-62.2-43.4175.5-70.3167.1000110.1L767 G768 L773 L774 I775L767-I771 HydrophobicContact CD2-CD1 4.15Å; L767-I771 HydrophobicContact CG-CD1 4.36Å; L767-I771 VanDerWaalsContact O-CG1 3.32Å; L767-I771 WeakPolarHBondContact O-CG1 3.46Å; L767-I771 PolarHBondContact O-N 2.93Å; G768-I771 PolarHBondContact O-N 2.97Å; I771-L773 PolarHBondContact O-N 3.44Å; I771-L774 WeakPolarHBondContact O-CB 3.23Å; I771-L774 PolarHBondContact O-N 3.19Å; I771-I775 HydrophobicContact CG2-CD1 3.81Å; I771-I775 HydrophobicContact CG2-CG1 4.42Å; I771-I775 VanDerWaalsContact O-CG1 3.32Å; I771-I775 WeakPolarHBondContact O-CG1 3.39Å; I771-I775 PolarHBondContact O-N 3.38Å
772L95.1Very high94.3Very high124 Ų12492.7 Ų92.765%0.64951%0.512SS*.Hα-helixtrans-65.6-38.3179.8-155.6134000112.1G768 G769 L770 I775 Y776G768-L772 WeakPolarHBondContact O-CB 3.34Å; G768-L772 PolarHBondContact O-N 3.43Å; G769-L772 PolarHBondContact O-N 3.42Å; L770-L772 VanDerWaalsContact C-N 3.32Å; L772-I775 PolarHBondContact O-N 3.4Å; L772-Y776 WeakPolarHBondContact O-CB 3.26Å; L772-Y776 PolarHBondContact O-N 2.76Å
773L95Very high94.1Very high113 Ų11392.7 Ų92.759%0.59251%0.513SS*.Hα-helixtrans-65.6-38.4172.1-73.4175.2000112.9G769 L770 I771 K777G769-L773 WeakPolarHBondContact O-CG 3.36Å; G769-L773 PolarHBondContact O-N 3.2Å; L770-L773 PolarHBondContact O-N 3.32Å; I771-L773 PolarHBondContact O-N 3.44Å; L773-K777 WeakPolarHBondContact O-CB 3.19Å; L773-K777 PolarHBondContact O-N 2.93Å
774L95Very high94.1Very high121 Ų12194.3 Ų94.363%0.63451%0.514SS*.Hα-helixtrans-64.8-45174.8-90166.3000111.7L770 I771 K777 L778L770-L774 PolarHBondContact O-N 3.34Å; I771-L774 WeakPolarHBondContact O-CB 3.23Å; I771-L774 PolarHBondContact O-N 3.19Å; L774-K777 PolarHBondContact O-N 3.47Å; L774-L778 VanDerWaalsContact O-CB 3.26Å; L774-L778 WeakPolarHBondContact O-CB 3.22Å; L774-L778 PolarHBondContact O-N 3.28Å
775I94.6Very high94Very high100 Ų100100.2 Ų100.251%0.51352%0.522SS..Hα-helixtrans-60.6-48.6175.8-68167.6000109.8I771 L772 K777 L778 V779I771-I775 HydrophobicContact CG2-CD1 3.81Å; I771-I775 HydrophobicContact CG2-CG1 4.42Å; I771-I775 VanDerWaalsContact O-CG1 3.32Å; I771-I775 WeakPolarHBondContact O-CG1 3.39Å; I771-I775 PolarHBondContact O-N 3.38Å; L772-I775 PolarHBondContact O-N 3.4Å; I775-K777 PolarHBondContact O-N 2.98Å; I775-L778 PolarHBondContact O-N 3.47Å; I775-V779 HydrophobicContact CG2-CG2 4.4Å; I775-V779 WeakPolarHBondContact O-CG2 3.41Å; I775-V779 PolarHBondContact O-N 2.96Å
776Y94.7Very high93.9Very high152 Ų152102.4 Ų102.460%0.59652%0.523SS*.Hα-helixtrans-57.2-47.9177.8176.9-105.1000112.3L772 L778 V779 I780L772-Y776 WeakPolarHBondContact O-CB 3.26Å; L772-Y776 PolarHBondContact O-N 2.76Å; Y776-L778 VanDerWaalsContact C-N 3.31Å; Y776-L778 PolarHBondContact O-N 2.98Å; Y776-V779 PolarHBondContact O-N 3.13Å; Y776-I780 HydrophobicContact CD1-CD1 4Å; Y776-I780 HydrophobicContact CD2-CD1 4.48Å; Y776-I780 HydrophobicContact CE1-CD1 3.36Å; Y776-I780 HydrophobicContact CE2-CD1 3.91Å; Y776-I780 HydrophobicContact CE2-CG1 4.47Å; Y776-I780 PolarHBondContact O-N 3.31Å; Y776-I780 WeakPolarHBondContact OH-CD1 3.46Å
777K94.6Very high93.5Very high145 Ų145104.6 Ų104.663%0.6353%0.527SS*.Hα-helixtrans-62.9-37.7177.3-172.5172.2-178.31760112.1L773 L774 I775 T781L773-K777 WeakPolarHBondContact O-CB 3.19Å; L773-K777 PolarHBondContact O-N 2.93Å; L774-K777 PolarHBondContact O-N 3.47Å; I775-K777 PolarHBondContact O-N 2.98Å; K777-T781 WeakPolarHBondContact O-CB 3.33Å; K777-T781 PolarHBondContact O-N 3.21Å; K777-T781 PolarHBondContact O-OG1 3.27Å
778L94.6Very high93.2Very high107 Ų107103.8 Ų103.856%0.5652%0.523SS*.Hα-helixtrans-67.6-41.8177.6-172.9134.5000111.6L774 I775 Y776 T781 I782L774-L778 VanDerWaalsContact O-CB 3.26Å; L774-L778 WeakPolarHBondContact O-CB 3.22Å; L774-L778 PolarHBondContact O-N 3.28Å; I775-L778 PolarHBondContact O-N 3.47Å; Y776-L778 VanDerWaalsContact C-N 3.31Å; Y776-L778 PolarHBondContact O-N 2.98Å; L778-T781 PolarHBondContact O-N 3.37Å; L778-I782 HydrophobicContact CD2-CD1 3.64Å; L778-I782 HydrophobicContact CG-CD1 4.35Å; L778-I782 WeakPolarHBondContact O-CG1 3.37Å; L778-I782 PolarHBondContact O-N 2.9Å
779V94.4Very high92.9Very high84 Ų84104.7 Ų104.751%0.50953%0.527SS..Hα-helixtrans-60.6-49.8174.8171.40000111I775 Y776 T781 I782 D783I775-V779 HydrophobicContact CG2-CG2 4.4Å; I775-V779 WeakPolarHBondContact O-CG2 3.41Å; I775-V779 PolarHBondContact O-N 2.96Å; Y776-V779 PolarHBondContact O-N 3.13Å; V779-T781 VanDerWaalsContact C-N 3.31Å; V779-T781 PolarHBondContact O-N 3.3Å; V779-I782 PolarHBondContact O-N 2.83Å; V779-I782 VanDerWaalsContact O-N 3.16Å; V779-D783 PolarHBondContact O-N 3.36Å
780I93.9Very high92.5Very high63 Ų63107.4 Ų107.432%0.32353%0.532SS..Hα-helixtrans-58.1-44.9176.1-70.6178000111.1Y776 I782 D783 D784Y776-I780 HydrophobicContact CD1-CD1 4Å; Y776-I780 HydrophobicContact CD2-CD1 4.48Å; Y776-I780 HydrophobicContact CE1-CD1 3.36Å; Y776-I780 HydrophobicContact CE2-CD1 3.91Å; Y776-I780 HydrophobicContact CE2-CG1 4.47Å; Y776-I780 PolarHBondContact O-N 3.31Å; Y776-I780 WeakPolarHBondContact OH-CD1 3.46Å; I780-I782 VanDerWaalsContact C-N 3.26Å; I780-I782 PolarHBondContact O-N 2.74Å; I780-D783 PolarHBondContact O-N 3.4Å; I780-D783 VanDerWaalsContact O-N 3.12Å; I780-D784 WeakPolarHBondContact O-CB 3.36Å; I780-D784 PolarHBondContact O-N 3.48Å
781T93.7Very high91.9Very high61 Ų61109.2 Ų109.237%0.37454%0.536SS..Hα-helixtrans-63.1-34.2-179.2-53.80000112K777 L778 V779 R785K777-T781 WeakPolarHBondContact O-CB 3.33Å; K777-T781 PolarHBondContact O-N 3.21Å; K777-T781 PolarHBondContact O-OG1 3.27Å; L778-T781 PolarHBondContact O-N 3.37Å; V779-T781 VanDerWaalsContact C-N 3.31Å; V779-T781 PolarHBondContact O-N 3.3Å; T781-R785 WeakPolarHBondContact O-CB 3.32Å; T781-R785 VanDerWaalsContact O-CG 3.26Å; T781-R785 WeakPolarHBondContact O-CG 3.46Å; T781-R785 PolarHBondContact O-N 2.96Å
782I91.7Very high91.3Very high77 Ų77111.4 Ų111.440%0.39554%0.542SS..Hα-helixtrans-69.5-42.2175-70.9168.4000110.5L778 V779 I780 R785 R786L778-I782 HydrophobicContact CD2-CD1 3.64Å; L778-I782 HydrophobicContact CG-CD1 4.35Å; L778-I782 WeakPolarHBondContact O-CG1 3.37Å; L778-I782 PolarHBondContact O-N 2.9Å; V779-I782 PolarHBondContact O-N 2.83Å; V779-I782 VanDerWaalsContact O-N 3.16Å; I780-I782 VanDerWaalsContact C-N 3.26Å; I780-I782 PolarHBondContact O-N 2.74Å; I782-R785 PolarHBondContact O-N 3.47Å; I782-R786 WeakPolarHBondContact O-CG 3.25Å; I782-R786 PolarHBondContact O-N 3.3Å
783D90.4Very high90.6Very high96 Ų96110.9 Ų110.951%0.51354%0.537SS..Hα-helixtrans-68.1-48.1-178.3-149.631.5000111.6V779 I780 R785 R786 E787V779-D783 PolarHBondContact O-N 3.36Å; I780-D783 PolarHBondContact O-N 3.4Å; I780-D783 VanDerWaalsContact O-N 3.12Å; D783-R785 PolarHBondContact O-N 2.91Å; D783-R786 WeakPolarHBondContact O-CA 3.46Å; D783-R786 WeakPolarHBondContact O-CB 3.43Å; D783-R786 PolarHBondContact O-N 3.1Å; D783-E787 PolarHBondContact O-N 3.48Å
784D91.6Very high89.7Confident94 Ų94111.4 Ų111.450%0.50354%0.536SS..Hα-helixtrans-55.1-39.4173.6-76.4-10.4000111.7I780 L788I780-D784 WeakPolarHBondContact O-CB 3.36Å; I780-D784 PolarHBondContact O-N 3.48Å; D784-L788 VanDerWaalsContact O-CB 3.25Å; D784-L788 WeakPolarHBondContact O-CB 3.41Å; D784-L788 PolarHBondContact O-N 3.25Å
785R91.7Very high88.6Confident188 Ų188107.7 Ų107.771%0.70953%0.527SS*.Hα-helixtrans-67.3-39176.4-82.2-177.7176.6-162.70.7112.4T781 I782 D783 A789T781-R785 WeakPolarHBondContact O-CB 3.32Å; T781-R785 VanDerWaalsContact O-CG 3.26Å; T781-R785 WeakPolarHBondContact O-CG 3.46Å; T781-R785 PolarHBondContact O-N 2.96Å; I782-R785 PolarHBondContact O-N 3.47Å; D783-R785 PolarHBondContact O-N 2.91Å; R785-A789 PolarHBondContact O-N 3.43Å; R785-A789 VanDerWaalsContact O-N 3.14Å
786R90.5Very high87.4Confident165 Ų165110.2 Ų110.262%0.62354%0.537SS*.Hα-helixtrans-67.4-44.4175.9-75.9176.6174.6-178.5-0.9110.8I782 D783 A789 N790I782-R786 WeakPolarHBondContact O-CG 3.25Å; I782-R786 PolarHBondContact O-N 3.3Å; D783-R786 WeakPolarHBondContact O-CA 3.46Å; D783-R786 WeakPolarHBondContact O-CB 3.43Å; D783-R786 PolarHBondContact O-N 3.1Å; R786-A789 PolarHBondContact O-N 2.99Å; R786-N790 PolarHBondContact O-N 3.19Å
787E87.7Confident85.8Confident132 Ų132109 Ų10962%0.61754%0.541SS*.Hα-helixtrans-64.6-41.1179.4-154.9174.8-154.900111.3D783 A789 N790 F791D783-E787 PolarHBondContact O-N 3.48Å; E787-A789 VanDerWaalsContact C-N 3.35Å; E787-A789 PolarHBondContact O-N 3Å; E787-N790 PolarHBondContact O-N 3.35Å; E787-F791 WeakPolarHBondContact O-CB 3.26Å; E787-F791 PolarHBondContact O-N 3.22Å
788L88.7Confident83.8Confident93 Ų93107.9 Ų107.949%0.48754%0.539SS..Hα-helixtrans-61.6-39.6173.1-177.864.8000112.8D784 K792D784-L788 VanDerWaalsContact O-CB 3.25Å; D784-L788 WeakPolarHBondContact O-CB 3.41Å; D784-L788 PolarHBondContact O-N 3.25Å; L788-K792 WeakPolarHBondContact O-CG 3.36Å; L788-K792 PolarHBondContact O-N 3.49Å; L788-K792 VanDerWaalsContact O-N 3.09Å
789A87.1Confident81.4Confident56 Ų56113.4 Ų113.446%0.46355%0.553SS.*Hα-helixtrans-65.6-45.1176.900000111.4R785 R786 E787 K792 Q793R785-A789 PolarHBondContact O-N 3.43Å; R785-A789 VanDerWaalsContact O-N 3.14Å; R786-A789 PolarHBondContact O-N 2.99Å; E787-A789 VanDerWaalsContact C-N 3.35Å; E787-A789 PolarHBondContact O-N 3Å; A789-K792 PolarHBondContact O-N 2.88Å; A789-Q793 PolarHBondContact O-N 3.45Å
790N86.3Confident79Confident94 Ų94120.3 Ų120.350%0.50357%0.57SS.*Hα-helixtrans-62.1-43.1176.1-74.7-15.1000112R786 E787 K792 Q793 Q794R786-N790 PolarHBondContact O-N 3.19Å; E787-N790 PolarHBondContact O-N 3.35Å; N790-K792 PolarHBondContact O-N 3.41Å; N790-Q793 PolarHBondContact O-N 3.27Å; N790-Q794 WeakPolarHBondContact O-CG 3.17Å; N790-Q794 PolarHBondContact O-N 3.27Å
791F82.6Confident76.5Confident141 Ų141126 Ų12662%0.61860%0.595SS**Hα-helixtrans-61.8-43.5177.8-179.4-98.2000112E787 Q793 Q794 G795E787-F791 WeakPolarHBondContact O-CB 3.26Å; E787-F791 PolarHBondContact O-N 3.22Å; F791-Q793 VanDerWaalsContact C-N 3.35Å; F791-Q793 PolarHBondContact O-N 3.16Å; F791-Q794 PolarHBondContact O-N 3.27Å; F791-G795 PolarHBondContact O-N 2.98Å
792K83.4Confident74.1Confident133 Ų133131.8 Ų131.858%0.57862%0.62SS**Hα-helixtrans-61.2-43.1175.1-75.4179178.5-177.70111.8L788 A789 N790 G795 E796L788-K792 WeakPolarHBondContact O-CG 3.36Å; L788-K792 PolarHBondContact O-N 3.49Å; L788-K792 VanDerWaalsContact O-N 3.09Å; A789-K792 PolarHBondContact O-N 2.88Å; N790-K792 PolarHBondContact O-N 3.41Å; K792-G795 PolarHBondContact O-N 3.29Å; K792-E796 PolarHBondContact O-N 3.16Å
793Q80.4Confident71.8Confident114 Ų114132.4 Ų132.453%0.53364%0.636SS.*Hα-helixtrans-64.2-41.2178.1-171.2178.410.800112.2A789 N790 F791 G795 E796 N797A789-Q793 PolarHBondContact O-N 3.45Å; N790-Q793 PolarHBondContact O-N 3.27Å; F791-Q793 VanDerWaalsContact C-N 3.35Å; F791-Q793 PolarHBondContact O-N 3.16Å; Q793-G795 VanDerWaalsContact C-N 3.34Å; Q793-E796 PolarHBondContact O-N 3.17Å; Q793-N797 WeakPolarHBondContact O-CB 3.26Å; Q793-N797 PolarHBondContact O-N 3.23Å
794Q76.1Confident69.6Low123 Ų123136 Ų13658%0.57565%0.65SS**Hα-helixtrans-64.7-38.8173.5-73.3179.6-14.200111.9N790 F791 E796 N797 M798N790-Q794 WeakPolarHBondContact O-CG 3.17Å; N790-Q794 PolarHBondContact O-N 3.27Å; F791-Q794 PolarHBondContact O-N 3.27Å; Q794-E796 VanDerWaalsContact C-N 3.34Å; Q794-E796 PolarHBondContact O-N 3.24Å; Q794-N797 PolarHBondContact O-N 3.03Å; Q794-M798 HydrophobicContact CB-CE 4.49Å; Q794-M798 WeakPolarHBondContact O-CG 3.44Å; Q794-M798 PolarHBondContact O-N 3.41Å
795G71.7Confident67.7Low44 Ų44136.2 Ų136.245%0.45465%0.651SS.*Hα-helixtrans-60.3-40.117400000113.2F791 K792 Q793F791-G795 PolarHBondContact O-N 2.98Å; K792-G795 PolarHBondContact O-N 3.29Å; Q793-G795 VanDerWaalsContact C-N 3.34Å
796E69.6Low66.2Low153 Ų153133.6 Ų133.672%0.71566%0.658SS**Hα-helixtrans-70.7-37.2175.2-70.9-176164.300112.5K792 Q793 Q794 M798 R799K792-E796 PolarHBondContact O-N 3.16Å; Q793-E796 PolarHBondContact O-N 3.17Å; Q794-E796 VanDerWaalsContact C-N 3.34Å; Q794-E796 PolarHBondContact O-N 3.24Å; E796-M798 VanDerWaalsContact C-N 3.31Å; E796-M798 PolarHBondContact O-N 3.12Å; E796-R799 PolarHBondContact O-N 3.44Å
797N62Low64.5Low127 Ų127133 Ų13368%0.67967%0.666SS**Hα-helixtrans-74.6-18.4177.9-73.7-8.2000113.6Q793 Q794 R799Q793-N797 WeakPolarHBondContact O-CB 3.26Å; Q793-N797 PolarHBondContact O-N 3.23Å; Q794-N797 PolarHBondContact O-N 3.03Å; N797-R799 PolarHBondContact O-N 3.49Å
798M52.6Low63Low121 Ų121133.5 Ų133.560%0.59667%0.666SS**THydrogen-bonded Turntrans-82.927.1172.1-74.4-171.4-74.200112.9Q794 E796 W800Q794-M798 HydrophobicContact CB-CE 4.49Å; Q794-M798 WeakPolarHBondContact O-CG 3.44Å; Q794-M798 PolarHBondContact O-N 3.41Å; E796-M798 VanDerWaalsContact C-N 3.31Å; E796-M798 PolarHBondContact O-N 3.12Å; M798-W800 VanDerWaalsContact O-CD1 3.25Å; M798-W800 PolarHBondContact O-N 3.08Å; M798-W800 VanDerWaalsContact O-N 3.1Å
799R43Very low61.2Low223 Ų223137.7 Ų137.784%0.84268%0.684SS**  trans-79.591.2165.7-163175.2166.2-169.2-6.7108.4E796 N797 E801E796-R799 PolarHBondContact O-N 3.44Å; N797-R799 PolarHBondContact O-N 3.49Å; R799-E801 PolarHBondContact O-N 2.94Å; R799-E801 VanDerWaalsContact O-N 3.08Å
800W45.3Very low60.2Low229 Ų229138.6 Ų138.687%0.86769%0.686SS**  trans-38.5107.8176.3-60.986.4000112.9M798 M802M798-W800 VanDerWaalsContact O-CD1 3.25Å; M798-W800 PolarHBondContact O-N 3.08Å; M798-W800 VanDerWaalsContact O-N 3.1Å; W800-M802 PolarHBondContact O-N 2.86Å; W800-M802 VanDerWaalsContact O-N 3.12Å
801E40.8Very low59Low182 Ų182140.1 Ų140.185%0.8570%0.701SS**  trans-64.2106.1151.4-77.2-174.7163.400106.1R799 A803R799-E801 PolarHBondContact O-N 2.94Å; R799-E801 VanDerWaalsContact O-N 3.08Å; E801-A803 PolarHBondContact O-N 3.05Å
802M42.2Very low58.1Low183 Ų183138.3 Ų138.390%0.90170%0.702SS**  trans-65.176.7160.8-70.2179.4172.600107.1W800 E804W800-M802 PolarHBondContact O-N 2.86Å; W800-M802 VanDerWaalsContact O-N 3.12Å; M802-E804 PolarHBondContact O-N 2.9Å
803A44.1Very low57Low89 Ų89138.1 Ų138.174%0.73671%0.712SS**  trans-66.9104.616400000106E801 N805E801-A803 PolarHBondContact O-N 3.05Å; A803-N805 PolarHBondContact O-N 2.61Å
804E43.6Very low56.3Low171 Ų171140.1 Ų140.180%0.79973%0.726SS**  trans-48.4137177.9-71.5173.3145.800110.6M802M802-E804 PolarHBondContact O-N 2.9Å
805N52.4Low55.3Low100 Ų100140.6 Ų140.654%0.53574%0.738SS.*  trans-57.3123.7176.2179.3-12.8000108.8A803 I807 F808A803-N805 PolarHBondContact O-N 2.61Å; N805-I807 PolarHBondContact O-N 3.06Å; N805-I807 PolarHBondContact OD1-N 2.78Å; N805-F808 HydrophobicContact CB-CB 4.45Å; N805-F808 PolarHBondContact O-N 2.79Å
806P60.3Low54.6Low132 Ų132146.3 Ų146.386%0.85776%0.757SS**THydrogen-bonded Turntrans-62.2-3.5-176.522.9-33.1000115
807I54.7Low53.7Low152 Ų152144.6 Ų144.678%0.77975%0.753SS**THydrogen-bonded Turntrans-101.6-4.2176.7-42.6177.7000112.1N805N805-I807 PolarHBondContact O-N 3.06Å; N805-I807 PolarHBondContact OD1-N 2.78Å
808F56.5Low53.5Low143 Ų143144.5 Ų144.563%0.62776%0.759SS**  trans-95105.3-176.6-172.4-100.8000112.1N805N805-F808 HydrophobicContact CB-CB 4.45Å; N805-F808 PolarHBondContact O-N 2.79Å
809E51.5Low53.7Low182 Ų182144.3 Ų144.385%0.8577%0.765SS**  trans-88.6123.6165.2-76.2-169.1170.100110.5
810S65.4Low54.3Low74 Ų74142 Ų14252%0.51776%0.761SS.*  trans-79.7136.8177.7112.30000111.3T812S810-T812 PolarHBondContact O-N 3.13Å; S810-T812 VanDerWaalsContact O-N 3.13Å
811P60.3Low54.3Low126 Ų126139.6 Ų139.682%0.81876%0.76SS**SBendtrans-81.117.7-177.432.1-34.6000114.7
812T64.1Low54.8Low104 Ų104139 Ų13964%0.63876%0.757SS**  trans-119.2110.6-173.8-70000111.3S810S810-T812 PolarHBondContact O-N 3.13Å; S810-T812 VanDerWaalsContact O-N 3.13Å
813T59.3Low54.8Low128 Ų128138 Ų13879%0.78576%0.755SS**  trans-94117.2173.750.40000110.4
814N67Low54.7Low156 Ų156136.8 Ų136.883%0.83475%0.751SS**  trans-82.1120170.8-76.5-32.4000110
815V53.8Low54.5Low134 Ų134143.5 Ų143.581%0.81277%0.772SS**  trans-97.9112171.5-176.40000107.9
816L58.3Low54.6Low163 Ų163145.7 Ų145.785%0.85378%0.784SS**  trans-73.8125.5176-72.8161.4000109.8P818L816-P818 WeakPolarHBondContact O-CD 3.44Å
817N50.4Low54.3Low117 Ų117146.4 Ų146.463%0.62678%0.78SS**  trans-76119.6-179.5-171.81.8000110.6T819N817-T819 PolarHBondContact O-N 3.09Å; N817-T819 VanDerWaalsContact O-N 3.09Å; N817-T819 PolarHBondContact OD1-OG1 3.33Å
818P57.2Low54.3Low125 Ų125146.1 Ų146.181%0.81278%0.78SS**THydrogen-bonded Turntrans-69.2-2.6-171.2-20.432.1000117.3L816L816-P818 WeakPolarHBondContact O-CD 3.44Å
819T57.8Low54.2Low117 Ų117146.3 Ų146.372%0.71879%0.789SS**THydrogen-bonded Turntrans-98.58-169.8-5.90000115.8N817 E821N817-T819 PolarHBondContact O-N 3.09Å; N817-T819 VanDerWaalsContact O-N 3.09Å; N817-T819 PolarHBondContact OD1-OG1 3.33Å; T819-E821 VanDerWaalsContact C-N 3.27Å; T819-E821 PolarHBondContact O-N 3.05Å
820F54.5Low54.3Low174 Ų174144.1 Ų144.176%0.76379%0.785SS**  trans-84.766.6176.4-122.2-89.4000111.2
821E47.1Very low53.6Low180 Ų180148.7 Ų148.784%0.84180%0.803SS**  trans-97.999.5160-84.1-16816600108.5T819 N823T819-E821 VanDerWaalsContact C-N 3.27Å; T819-E821 PolarHBondContact O-N 3.05Å; E821-N823 PolarHBondContact O-N 3.24Å
822E51.3Low53.1Low168 Ų168150.4 Ų150.479%0.78580%0.802SS**  trans-89.680.6178.3-143.7170.2-15300109.2
823N41.2Very low52.3Low162 Ų162153.9 Ų153.987%0.86681%0.814SS**  trans-105.9107.5160.7-92.1-24.5000108.3E821E821-N823 PolarHBondContact O-N 3.24Å
824G41.1Very low51.7Low64 Ų64156.1 Ų156.166%0.6682%0.816SS**  trans156.484.316700000113.7
825Y40.6Very low50.3Low313 Ų313156.1 Ų156.1100%1.22782%0.815SS**  -168.50107-91.6-68.1000110.5

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