A0A068Q8E6_HUMAN Loading...

MHC class II antigen

AlphaFold DB , UniProt , Accession A0A068Q8E6, Species HUMAN (Homo sapiens, Human), Gene HLA-DRB1, Length 194 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
1R82.7Confident96Very high288 Ų288102.8 Ų102.8100%1.08748%0.481SS*.  0129.10-179.1178.1179.6178.90.1106.5
2F93Very high96.2Very high165 Ų165100.4 Ų100.472%0.72447%0.468SS*.  trans-106.1152.7177.8-59.8-83.3000109.5H27 N28F2-H27 AromaticContact CD1-CE1 3.94Å; F2-H27 AromaticContact CD1-NE2 3.74Å; F2-N28 WeakPolarHBondContact CA-OD1 3.36Å
3L96.7Very high96.2Very high104 Ų104100.5 Ų100.555%0.54547%0.466SS..  trans-134.5136.4176.6176.670.3000109N28L3-N28 PolarHBondContact N-OD1 3.07Å; L3-N28 WeakPolarHBondContact O-CA 3Å; L3-N28 PolarHBondContact O-N 3.19Å
4E96.8Very high96.1Very high112 Ų112103.1 Ų103.152%0.52349%0.485SS..EExtended strand (participates in β ladder)trans-115.7137.3168-73.9-64.8165.200108.9F26 H27E4-F26 WeakPolarHBondContact CA-O 3.4Å; E4-H27 IonicContact OE1-CE1 2.81Å; E4-H27 IonicContact OE1-CG 3.64Å; E4-H27 IonicContact OE1-ND1 3.44Å; E4-H27 PolarHBondContact OE1-ND1 3.08Å
5L97.8Very high95.9Very high77 Ų7798.4 Ų98.440%0.40348%0.475SS..EExtended strand (participates in β ladder)trans-136.9132.4179.2177.570.1000111K7 F26L5-K7 HydrophobicContact CD2-CD 4.48Å; L5-K7 HydrophobicContact CD2-CG 4.23Å; L5-K7 HydrophobicContact CG-CG 4.27Å; L5-F26 HydrophobicContact CB-CB 4.18Å; L5-F26 HydrophobicContact CD2-CD2 4.39Å; L5-F26 HydrophobicContact CG-CD2 4.44Å; L5-F26 PolarHBondContact N-O 2.89Å; L5-F26 PolarHBondContact O-N 3.06Å
6L97.5Very high96Very high94 Ų9495.8 Ų95.849%0.49247%0.467SS..EExtended strand (participates in β ladder)trans-108.1132.3169.2-178.667.3000109.2E23 R24 H25L6-E23 HydrophobicContact CD1-CG 3.58Å; L6-R24 WeakPolarHBondContact CA-O 3.34Å; L6-H25 WeakPolarHBondContact CD1-CE1 3.23Å
7K98.3Very high96Very high91 Ų9198.4 Ų98.440%0.39648%0.478SS..EExtended strand (participates in β ladder)trans-121.3127.1169.7-66.5-170.6177.9-175.80110.5L5 E9 E23 R24 F26L5-K7 HydrophobicContact CD2-CD 4.48Å; L5-K7 HydrophobicContact CD2-CG 4.23Å; L5-K7 HydrophobicContact CG-CG 4.27Å; K7-E9 HydrophobicContact CB-CG 4.31Å; K7-E23 CarbonylContact O-C 3.54Å; K7-E23 VanDerWaalsContact O-CA 3.3Å; K7-E23 WeakPolarHBondContact O-CA 3.45Å; K7-R24 HydrophobicContact CB-CB 4.42Å; K7-R24 PolarHBondContact N-O 3.15Å; K7-R24 PolarHBondContact O-N 3.13Å; K7-F26 HydrophobicContact CB-CE2 4.32Å; K7-F26 HydrophobicContact CD-CE2 3.97Å; K7-F26 HydrophobicContact CD-CZ 4.4Å; K7-F26 HydrophobicContact CG-CE2 4.03Å
8S98.1Very high96.1Very high52 Ų52101.1 Ų101.136%0.36448%0.482SS..EExtended strand (participates in β ladder)trans-106.1108.8168.1-60.60000108.1
9E98.4Very high96.2Very high42 Ų4296.3 Ų96.320%0.19646%0.46CS..EExtended strand (participates in β ladder)trans-110139.2-176.2-54.8176-167.700110K7 H11 F21 L22 R24K7-E9 HydrophobicContact CB-CG 4.31Å; E9-H11 IonicContact OE2-CE1 2.64Å; E9-H11 IonicContact OE2-NE2 3.58Å; E9-H11 PolarHBondContact OE2-NE2 3.18Å; E9-F21 WeakPolarHBondContact O-CA 3.49Å; E9-L22 HydrophobicContact CB-CB 4.28Å; E9-L22 PolarHBondContact N-O 2.82Å; E9-L22 PolarHBondContact O-N 3.34Å; E9-R24 WeakPolarHBondContact OE1-CD 3.3Å; E9-R24 IonicContact OE1-CZ 2.73Å; E9-R24 IonicContact OE1-NE 3.61Å; E9-R24 IonicContact OE1-NH1 3.72Å; E9-R24 PolarHBondContact OE1-NH1 2.65Å; E9-R24 IonicContact OE2-NH1 2.63Å
10C98.5Very high96.3Very high34 Ų3495 Ų9523%0.2345%0.45CS..EExtended strand (participates in β ladder)trans-121.7116.3172.5-64.80000108.6F12 C74C10-F12 HydrophobicContact CB-CD2 4.35Å; C10-F12 HydrophobicContact CB-CE1 4.45Å; C10-F12 HydrophobicContact CB-CE2 3.47Å; C10-F12 VanDerWaalsContact CB-CE2 3.47Å; C10-F12 HydrophobicContact CB-CZ 3.52Å; C10-F12 WeakPolarHBondContact O-CD2 3.49Å; C10-F12 WeakPolarHBondContact O-CE2 3.45Å; C10-C74 HydrophobicContact CB-CB 3.59Å; C10-C74 WeakPolarHBondContact CB-SG 3.41Å; C10-C74 WeakPolarHBondContact SG-CA 3.35Å; C10-C74 WeakPolarHBondContact SG-CB 3.3Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.78Å
11H98.3Very high96.4Very high72 Ų7290.6 Ų90.633%0.33343%0.429SS..EExtended strand (participates in β ladder)trans-102.3117.3179.1-63.8-99.5000108.7E9 F13 V19 R20E9-H11 IonicContact OE2-CE1 2.64Å; E9-H11 IonicContact OE2-NE2 3.58Å; E9-H11 PolarHBondContact OE2-NE2 3.18Å; H11-F13 HydrophobicContact CB-CE2 3.87Å; H11-F13 HydrophobicContact CB-CZ 4.1Å; H11-V19 WeakPolarHBondContact O-CA 3.1Å; H11-R20 HydrophobicContact CB-CB 4.33Å; H11-R20 PolarHBondContact N-O 2.95Å; H11-R20 PolarHBondContact O-N 3.35Å
12F98.1Very high97.2Very high74 Ų7477.3 Ų77.333%0.32538%0.38SS..EExtended strand (participates in β ladder)trans-105.6128.1-174-62-81.9000110.3C10 G15 T16 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.35Å; C10-F12 HydrophobicContact CB-CE1 4.45Å; C10-F12 HydrophobicContact CB-CE2 3.47Å; C10-F12 VanDerWaalsContact CB-CE2 3.47Å; C10-F12 HydrophobicContact CB-CZ 3.52Å; C10-F12 WeakPolarHBondContact O-CD2 3.49Å; C10-F12 WeakPolarHBondContact O-CE2 3.45Å; F12-G15 WeakPolarHBondContact CB-O 3.3Å; F12-T16 HydrophobicContact CD1-CG2 4.39Å; F12-V19 HydrophobicContact CD1-CG1 4.13Å; F12-V19 HydrophobicContact CD1-CG2 3.84Å; F12-V19 HydrophobicContact CE1-CG1 3.97Å; F12-V19 HydrophobicContact CE1-CG2 4.18Å; F12-C74 HydrophobicContact CE1-CB 4.14Å; F12-C74 HydrophobicContact CZ-CB 4.04Å; F12-C74 WeakPolarHBondContact CZ-O 3.42Å; F12-Y78 HydrophobicContact CB-CE2 4.48Å; F12-Y78 AromaticContact CD1-CD2 3.56Å; F12-Y78 HydrophobicContact CD1-CD2 3.56Å; F12-Y78 HydrophobicContact CD1-CE2 4.18Å; F12-Y78 HydrophobicContact CD1-CG 4.2Å; F12-Y78 HydrophobicContact CD2-CD2 4.07Å; F12-Y78 AromaticContact CE1-CD2 3.6Å; F12-Y78 HydrophobicContact CE1-CD2 3.6Å; F12-Y78 AromaticContact CE1-CG 3.91Å; F12-Y78 HydrophobicContact CE1-CG 3.91Å; F12-Y78 HydrophobicContact CE2-CD2 4.09Å; F12-Y78 AromaticContact CG-CD2 3.81Å; F12-Y78 HydrophobicContact CG-CD2 3.81Å; F12-Y78 HydrophobicContact CG-CE2 4.18Å; F12-Y78 AromaticContact CZ-CD2 3.86Å; F12-Y78 HydrophobicContact CZ-CD2 3.86Å; F12-Y78 HydrophobicContact CZ-CG 4.28Å
13F96.6Very high97.4Very high102 Ų10270 Ų7045%0.44735%0.348SS..EExtended strand (participates in β ladder)trans-124.8127.2177.9-54.6-86.3000109.4H11 R18H11-F13 HydrophobicContact CB-CE2 3.87Å; H11-F13 HydrophobicContact CB-CZ 4.1Å; F13-R18 HydrophobicContact CB-CB 4.24Å; F13-R18 HydrophobicContact CD2-CG 4.25Å; F13-R18 PolarHBondContact N-O 3Å; F13-R18 PolarHBondContact O-N 3.42Å
14N95.1Very high97.5Very high137 Ų13767.7 Ų67.773%0.73333%0.332SS*.THydrogen-bonded Turntrans51.556.4-175.2-161.731000112.2T16 E17N14-T16 PolarHBondContact O-N 2.97Å; N14-E17 PolarHBondContact ND2-OE2 2.95Å
15G93.3Very high97.6Very high32 Ų3263.5 Ų63.533%0.3331%0.312SS..THydrogen-bonded Turntrans70.9-123.7-170.600000111.1F12F12-G15 WeakPolarHBondContact CB-O 3.3Å
16T96.8Very high97.6Very high56 Ų5661 Ų6134%0.34430%0.298SS..THydrogen-bonded Turntrans-107.610.3-177.654.60000113.8F12 N14 V19 R75 Y78F12-T16 HydrophobicContact CD1-CG2 4.39Å; N14-T16 PolarHBondContact O-N 2.97Å; T16-V19 WeakPolarHBondContact O-CG2 3.49Å; T16-R75 HydrophobicContact CG2-CG 4.46Å; T16-R75 PolarHBondContact O-NE 3.12Å; T16-R75 PolarHBondContact O-NH2 3.23Å; T16-Y78 HydrophobicContact CG2-CD1 3.34Å; T16-Y78 HydrophobicContact CG2-CD2 4.17Å; T16-Y78 HydrophobicContact CG2-CE1 3.69Å; T16-Y78 HydrophobicContact CG2-CE2 4.44Å; T16-Y78 HydrophobicContact CG2-CG 3.62Å
17E95.4Very high97.6Very high141 Ų14158.9 Ų58.966%0.65929%0.286SS*.THydrogen-bonded Turntrans-59.4-58.6179.6-174.9-177.8173.400110.5N14 R75N14-E17 PolarHBondContact ND2-OE2 2.95Å; E17-R75 PolarHBondContact O-NH2 3.17Å
18R97.6Very high97.5Very high146 Ų14657.4 Ų57.455%0.55128%0.282SS*.EExtended strand (participates in β ladder)trans-112.5124.4171.4-177.9-179.9178.1-172.5-1.3109.7F13 D38F13-R18 HydrophobicContact CB-CB 4.24Å; F13-R18 HydrophobicContact CD2-CG 4.25Å; F13-R18 PolarHBondContact N-O 3Å; F13-R18 PolarHBondContact O-N 3.42Å; R18-D38 IonicContact NH2-OD2 2.65Å; R18-D38 PolarHBondContact NH2-OD2 2.94Å
19V98.5Very high97.3Very high10 Ų1063.9 Ų63.96%0.06131%0.307CS..EExtended strand (participates in β ladder)trans-130.1131.9-179.9-177.30000108.7H11 F12 T16 V70 C74 R75H11-V19 WeakPolarHBondContact O-CA 3.1Å; F12-V19 HydrophobicContact CD1-CG1 4.13Å; F12-V19 HydrophobicContact CD1-CG2 3.84Å; F12-V19 HydrophobicContact CE1-CG1 3.97Å; F12-V19 HydrophobicContact CE1-CG2 4.18Å; T16-V19 WeakPolarHBondContact O-CG2 3.49Å; V19-V70 HydrophobicContact CB-CG1 3.69Å; V19-V70 HydrophobicContact CG1-CG1 3.83Å; V19-V70 WeakPolarHBondContact O-CG1 3.27Å; V19-C74 HydrophobicContact CG1-CB 3.5Å; V19-C74 VanDerWaalsContact CG1-CB 3.5Å; V19-R75 HydrophobicContact CG2-CG 3.96Å
20R98.4Very high97.2Very high71 Ų7166.4 Ų66.427%0.26832%0.319SS..EExtended strand (participates in β ladder)trans-117.1123.3174.4179.2-179.8175.7-160.8-2.8109.5H11 D36 S37H11-R20 HydrophobicContact CB-CB 4.33Å; H11-R20 PolarHBondContact N-O 2.95Å; H11-R20 PolarHBondContact O-N 3.35Å; R20-D36 IonicContact CZ-OD1 3.21Å; R20-D36 IonicContact CZ-OD2 2.87Å; R20-D36 IonicContact NE-OD1 2.7Å; R20-D36 PolarHBondContact NE-OD1 2.83Å; R20-D36 IonicContact NE-OD2 3.67Å; R20-D36 PolarHBondContact NE-OD2 3.45Å; R20-D36 IonicContact NH2-OD1 3.94Å; R20-D36 IonicContact NH2-OD2 3.09Å; R20-D36 PolarHBondContact NH2-OD2 2.93Å; R20-S37 WeakPolarHBondContact CA-OG 3.26Å
21F98.7Very high97.2Very high2 Ų265.6 Ų65.61%0.00931%0.312CS..EExtended strand (participates in β ladder)trans-95.8131.6172.8174.6-105.9000109.6E9 E23 F35 S37 K66 Q69 V70 Y73E9-F21 WeakPolarHBondContact O-CA 3.49Å; F21-E23 HydrophobicContact CE1-CB 4.01Å; F21-E23 HydrophobicContact CZ-CB 4.03Å; F21-F35 AromaticContact CD1-CD1 3.94Å; F21-F35 HydrophobicContact CD1-CD1 3.94Å; F21-F35 HydrophobicContact CD1-CE1 4.06Å; F21-F35 HydrophobicContact CE1-CD1 4.09Å; F21-F35 HydrophobicContact CE1-CE1 4.49Å; F21-S37 PolarHBondContact N-OG 2.97Å; F21-S37 WeakPolarHBondContact O-CB 3.44Å; F21-S37 PolarHBondContact O-N 3.5Å; F21-S37 PolarHBondContact O-OG 2.84Å; F21-K66 HydrophobicContact CE1-CD 4.44Å; F21-Q69 HydrophobicContact CB-CB 4.46Å; F21-Q69 HydrophobicContact CD1-CB 3.56Å; F21-Q69 HydrophobicContact CD1-CG 4.19Å; F21-Q69 HydrophobicContact CD2-CB 3.93Å; F21-Q69 HydrophobicContact CE1-CB 3.63Å; F21-Q69 HydrophobicContact CE1-CG 3.76Å; F21-Q69 HydrophobicContact CE2-CB 3.97Å; F21-Q69 HydrophobicContact CE2-CG 4.42Å; F21-Q69 HydrophobicContact CG-CB 3.7Å; F21-Q69 HydrophobicContact CZ-CB 3.83Å; F21-Q69 HydrophobicContact CZ-CG 3.89Å; F21-V70 HydrophobicContact CB-CG2 3.95Å; F21-Y73 HydrophobicContact CD2-CD1 4.36Å; F21-Y73 HydrophobicContact CE2-CD1 4.08Å; F21-Y73 HydrophobicContact CE2-CE1 4.47Å
22L98.4Very high97.2Very high10 Ų1063.4 Ų63.45%0.05230%0.301CS..EExtended strand (participates in β ladder)trans-132.6118.3179.5-168.672.5000109.1E9 R24 F35 D36E9-L22 HydrophobicContact CB-CB 4.28Å; E9-L22 PolarHBondContact N-O 2.82Å; E9-L22 PolarHBondContact O-N 3.34Å; L22-R24 HydrophobicContact CD2-CG 3.91Å; L22-R24 HydrophobicContact CG-CG 3.78Å; L22-F35 WeakPolarHBondContact CA-O 3.45Å; L22-F35 WeakPolarHBondContact CD1-O 3.23Å; L22-D36 HydrophobicContact CD1-CB 3.72Å
23E98.5Very high97.2Very high10 Ų1059.9 Ų59.95%0.04729%0.285CS..EExtended strand (participates in β ladder)trans-104.5127.3170.5-176.317894.600109L6 K7 F21 H25 R34 F35 Y42 K66L6-E23 HydrophobicContact CD1-CG 3.58Å; K7-E23 CarbonylContact O-C 3.54Å; K7-E23 VanDerWaalsContact O-CA 3.3Å; K7-E23 WeakPolarHBondContact O-CA 3.45Å; F21-E23 HydrophobicContact CE1-CB 4.01Å; F21-E23 HydrophobicContact CZ-CB 4.03Å; E23-H25 IonicContact OE1-CE1 2.72Å; E23-H25 IonicContact OE1-NE2 3.38Å; E23-H25 PolarHBondContact OE1-NE2 3.47Å; E23-R34 CarbonylContact O-C 3.58Å; E23-R34 WeakPolarHBondContact O-CA 3.18Å; E23-R34 VanDerWaalsContact O-CB 3.3Å; E23-R34 WeakPolarHBondContact O-CB 3.34Å; E23-F35 HydrophobicContact CB-CB 4.23Å; E23-F35 PolarHBondContact N-O 2.84Å; E23-F35 PolarHBondContact O-N 2.81Å; E23-Y42 WeakPolarHBondContact OE1-CE1 3.26Å; E23-Y42 PolarHBondContact OE1-OH 2.75Å; E23-K66 IonicContact OE1-NZ 3.2Å; E23-K66 IonicContact OE2-NZ 2.7Å; E23-K66 PolarHBondContact OE2-NZ 2.89Å
24R98.5Very high97.3Very high56 Ų5658.4 Ų58.421%0.21128%0.276CS..EExtended strand (participates in β ladder)trans-128.9132.9-173.3-55.2172.676-179.20.3110.4L6 K7 E9 L22 F26 E31 R34L6-R24 WeakPolarHBondContact CA-O 3.34Å; K7-R24 HydrophobicContact CB-CB 4.42Å; K7-R24 PolarHBondContact N-O 3.15Å; K7-R24 PolarHBondContact O-N 3.13Å; E9-R24 WeakPolarHBondContact OE1-CD 3.3Å; E9-R24 IonicContact OE1-CZ 2.73Å; E9-R24 IonicContact OE1-NE 3.61Å; E9-R24 IonicContact OE1-NH1 3.72Å; E9-R24 PolarHBondContact OE1-NH1 2.65Å; E9-R24 IonicContact OE2-NH1 2.63Å; L22-R24 HydrophobicContact CD2-CG 3.91Å; L22-R24 HydrophobicContact CG-CG 3.78Å; R24-F26 HydrophobicContact CB-CD2 4.31Å; R24-F26 HydrophobicContact CB-CE2 3.47Å; R24-F26 VanDerWaalsContact CB-CE2 3.47Å; R24-F26 HydrophobicContact CB-CZ 3.96Å; R24-E31 HydrophobicContact CB-CG 4.47Å; R24-E31 WeakPolarHBondContact CG-OE1 3.29Å; R24-E31 IonicContact CZ-OE1 2.65Å; R24-E31 IonicContact CZ-OE2 2.63Å; R24-E31 VanDerWaalsContact NE-CD 3.28Å; R24-E31 IonicContact NE-OE1 3.56Å; R24-E31 PolarHBondContact NE-OE1 3.17Å; R24-E31 IonicContact NE-OE2 3.65Å; R24-E31 PolarHBondContact NE-OE2 3.31Å; R24-E31 IonicContact NH2-OE1 3.72Å; R24-E31 IonicContact NH2-OE2 3.56Å; R24-E31 PolarHBondContact NH2-OE2 3.47Å; R24-R34 HydrophobicContact CG-CB 4.38Å
25H98.4Very high97.5Very high24 Ų2451.9 Ų51.911%0.11124%0.242CC..EExtended strand (participates in β ladder)trans-113.8128.4-177.9-62.2-103.9000109.9L6 E23 E31 Y32 A33 Y42 W56L6-H25 WeakPolarHBondContact CD1-CE1 3.23Å; E23-H25 IonicContact OE1-CE1 2.72Å; E23-H25 IonicContact OE1-NE2 3.38Å; E23-H25 PolarHBondContact OE1-NE2 3.47Å; H25-E31 CarbonylContact O-C 3.42Å; H25-E31 WeakPolarHBondContact O-CA 3.5Å; H25-Y32 HydrophobicContact CB-CD1 4.25Å; H25-Y32 HydrophobicContact CB-CD2 4.49Å; H25-Y32 HydrophobicContact CB-CE1 3.63Å; H25-Y32 HydrophobicContact CB-CE2 3.9Å; H25-Y32 VanDerWaalsContact CB-CZ 3.46Å; H25-Y32 WeakPolarHBondContact O-CD1 3.37Å; H25-Y32 PolarHBondContact O-N 2.9Å; H25-A33 PolarHBondContact N-O 2.76Å; H25-Y42 AromaticContact NE2-CE1 3.88Å; H25-W56 AromaticContact CD2-CH2 3.93Å; H25-W56 AromaticContact CD2-CZ3 3.87Å; H25-W56 AromaticContact CE1-CH2 3.61Å; H25-W56 AromaticContact CG-CH2 3.79Å; H25-W56 AromaticContact ND1-CH2 3.61Å; H25-W56 AromaticContact NE2-CH2 3.83Å; H25-W56 AromaticContact NE2-CZ3 3.88Å
26F98.3Very high97.7Very high24 Ų2451.2 Ų51.211%0.10523%0.23CC..EExtended strand (participates in β ladder)trans-128127.7-174.6-58.5-103.3000112E4 L5 K7 R24 E30 E31E4-F26 WeakPolarHBondContact CA-O 3.4Å; L5-F26 HydrophobicContact CB-CB 4.18Å; L5-F26 HydrophobicContact CD2-CD2 4.39Å; L5-F26 HydrophobicContact CG-CD2 4.44Å; L5-F26 PolarHBondContact N-O 2.89Å; L5-F26 PolarHBondContact O-N 3.06Å; K7-F26 HydrophobicContact CB-CE2 4.32Å; K7-F26 HydrophobicContact CD-CE2 3.97Å; K7-F26 HydrophobicContact CD-CZ 4.4Å; K7-F26 HydrophobicContact CG-CE2 4.03Å; R24-F26 HydrophobicContact CB-CD2 4.31Å; R24-F26 HydrophobicContact CB-CE2 3.47Å; R24-F26 VanDerWaalsContact CB-CE2 3.47Å; R24-F26 HydrophobicContact CB-CZ 3.96Å; F26-E30 CarbonylContact C-O 3.58Å; F26-E30 VanDerWaalsContact CA-O 3.26Å; F26-E30 WeakPolarHBondContact CA-O 3.49Å; F26-E31 HydrophobicContact CD1-CB 3.63Å; F26-E31 HydrophobicContact CD1-CG 4.24Å; F26-E31 HydrophobicContact CE1-CB 3.54Å; F26-E31 HydrophobicContact CE1-CG 3.99Å; F26-E31 HydrophobicContact CG-CB 4.37Å; F26-E31 HydrophobicContact CZ-CB 4.21Å; F26-E31 HydrophobicContact CZ-CG 4.16Å
27H97.3Very high97.8Very high50 Ų5049.8 Ų49.823%0.23122%0.223CC..EExtended strand (participates in β ladder)trans-98.1116.3165.7-17476.1000108.3F2 E4 Q29 E30 Y32 L48F2-H27 AromaticContact CD1-CE1 3.94Å; F2-H27 AromaticContact CD1-NE2 3.74Å; E4-H27 IonicContact OE1-CE1 2.81Å; E4-H27 IonicContact OE1-CG 3.64Å; E4-H27 IonicContact OE1-ND1 3.44Å; E4-H27 PolarHBondContact OE1-ND1 3.08Å; H27-Q29 PolarHBondContact O-N 3.27Å; H27-E30 PolarHBondContact N-O 3.02Å; H27-E30 PolarHBondContact O-N 2.9Å; H27-Y32 HydrophobicContact CB-CD1 4.02Å; H27-Y32 HydrophobicContact CB-CE1 4.41Å; H27-L48 HydrophobicContact CB-CD2 3.96Å
28N95.4Very high97.9Very high60 Ų6047 Ų4732%0.32121%0.212SC..THydrogen-bonded Turntrans56.5-102.3-168-53.8-55.4000112.1F2 L3F2-N28 WeakPolarHBondContact CA-OD1 3.36Å; L3-N28 PolarHBondContact N-OD1 3.07Å; L3-N28 WeakPolarHBondContact O-CA 3Å; L3-N28 PolarHBondContact O-N 3.19Å
29Q94.6Very high98Very high189 Ų18943.8 Ų43.888%0.88321%0.209SC*.THydrogen-bonded Turntrans-115.83.2177.5-65.1-179.1-13.900111.8H27H27-Q29 PolarHBondContact O-N 3.27Å
30E96.8Very high97.9Very high94 Ų9443.8 Ų43.844%0.43921%0.211SC..EExtended strand (participates in β ladder)trans-102.8117.2-176.2-175.7165.8-156.100110.3F26 H27 Y32 R46F26-E30 CarbonylContact C-O 3.58Å; F26-E30 VanDerWaalsContact CA-O 3.26Å; F26-E30 WeakPolarHBondContact CA-O 3.49Å; H27-E30 PolarHBondContact N-O 3.02Å; H27-E30 PolarHBondContact O-N 2.9Å; E30-Y32 PolarHBondContact O-N 2.82Å; E30-R46 HydrophobicContact CG-CG 3.92Å; E30-R46 WeakPolarHBondContact OE1-CD 3.48Å; E30-R46 VanDerWaalsContact OE1-CG 3.22Å; E30-R46 WeakPolarHBondContact OE1-CG 3.46Å; E30-R46 IonicContact OE1-CZ 3.55Å; E30-R46 IonicContact OE1-NE 3.48Å; E30-R46 PolarHBondContact OE1-NE 2.84Å
31E98.3Very high97.9Very high18 Ų1843.1 Ų43.18%0.08421%0.211CC..EExtended strand (participates in β ladder)trans-70.4120.5170.5-168.9179.9176.800109.6R24 H25 F26 R34 V45 R46R24-E31 HydrophobicContact CB-CG 4.47Å; R24-E31 WeakPolarHBondContact CG-OE1 3.29Å; R24-E31 IonicContact CZ-OE1 2.65Å; R24-E31 IonicContact CZ-OE2 2.63Å; R24-E31 VanDerWaalsContact NE-CD 3.28Å; R24-E31 IonicContact NE-OE1 3.56Å; R24-E31 PolarHBondContact NE-OE1 3.17Å; R24-E31 IonicContact NE-OE2 3.65Å; R24-E31 PolarHBondContact NE-OE2 3.31Å; R24-E31 IonicContact NH2-OE1 3.72Å; R24-E31 IonicContact NH2-OE2 3.56Å; R24-E31 PolarHBondContact NH2-OE2 3.47Å; H25-E31 CarbonylContact O-C 3.42Å; H25-E31 WeakPolarHBondContact O-CA 3.5Å; F26-E31 HydrophobicContact CD1-CB 3.63Å; F26-E31 HydrophobicContact CD1-CG 4.24Å; F26-E31 HydrophobicContact CE1-CB 3.54Å; F26-E31 HydrophobicContact CE1-CG 3.99Å; F26-E31 HydrophobicContact CG-CB 4.37Å; F26-E31 HydrophobicContact CZ-CB 4.21Å; F26-E31 HydrophobicContact CZ-CG 4.16Å; E31-R34 IonicContact OE1-CZ 2.85Å; E31-R34 IonicContact OE1-NE 3.07Å; E31-R34 PolarHBondContact OE1-NE 2.86Å; E31-R34 IonicContact OE1-NH2 3.18Å; E31-R34 PolarHBondContact OE1-NH2 3.02Å; E31-R34 IonicContact OE2-CZ 2.82Å; E31-R34 IonicContact OE2-NE 3.4Å; E31-R34 IonicContact OE2-NH2 2.92Å; E31-R34 PolarHBondContact OE2-NH2 3.3Å; E31-V45 HydrophobicContact CG-CG2 4.13Å; E31-R46 VanDerWaalsContact O-CG 3.28Å; E31-R46 WeakPolarHBondContact O-CG 3.47Å
32Y98.4Very high97.9Very high26 Ų2643.2 Ų43.210%0.10221%0.211CC..EExtended strand (participates in β ladder)trans-104.7-32.3-176.168.3-98.3000112.9H25 H27 E30 V45 R46 L48 G49 D52 W56H25-Y32 HydrophobicContact CB-CD1 4.25Å; H25-Y32 HydrophobicContact CB-CD2 4.49Å; H25-Y32 HydrophobicContact CB-CE1 3.63Å; H25-Y32 HydrophobicContact CB-CE2 3.9Å; H25-Y32 VanDerWaalsContact CB-CZ 3.46Å; H25-Y32 WeakPolarHBondContact O-CD1 3.37Å; H25-Y32 PolarHBondContact O-N 2.9Å; H27-Y32 HydrophobicContact CB-CD1 4.02Å; H27-Y32 HydrophobicContact CB-CE1 4.41Å; E30-Y32 PolarHBondContact O-N 2.82Å; Y32-V45 PolarHBondContact O-N 3.32Å; Y32-R46 PolarHBondContact O-N 2.82Å; Y32-L48 HydrophobicContact CG-CD2 4.42Å; Y32-G49 WeakPolarHBondContact O-CA 3.25Å; Y32-D52 HydrophobicContact CE2-CB 4.37Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.31Å; Y32-W56 HydrophobicContact CE2-CH2 4.17Å
33A98.6Very high97.9Very high0 Ų049.6 Ų49.60%023%0.234CC..EExtended strand (participates in β ladder)trans-148.1154.6178.400000111.6H25 R43 W56H25-A33 PolarHBondContact N-O 2.76Å; A33-R43 WeakPolarHBondContact CA-O 3.43Å; A33-W56 HydrophobicContact CB-CH2 4.46Å; A33-W56 HydrophobicContact CB-CZ3 3.74Å
34R98.6Very high97.9Very high70 Ų7051 Ų5126%0.26425%0.248SC..EExtended strand (participates in β ladder)trans-148151.617664.5174.863.9166.26.7112.7E23 R24 E31 Y42 R43 V45E23-R34 CarbonylContact O-C 3.58Å; E23-R34 WeakPolarHBondContact O-CA 3.18Å; E23-R34 VanDerWaalsContact O-CB 3.3Å; E23-R34 WeakPolarHBondContact O-CB 3.34Å; R24-R34 HydrophobicContact CG-CB 4.38Å; E31-R34 IonicContact OE1-CZ 2.85Å; E31-R34 IonicContact OE1-NE 3.07Å; E31-R34 PolarHBondContact OE1-NE 2.86Å; E31-R34 IonicContact OE1-NH2 3.18Å; E31-R34 PolarHBondContact OE1-NH2 3.02Å; E31-R34 IonicContact OE2-CZ 2.82Å; E31-R34 IonicContact OE2-NE 3.4Å; E31-R34 IonicContact OE2-NH2 2.92Å; E31-R34 PolarHBondContact OE2-NH2 3.3Å; R34-Y42 CarbonylContact O-C 3.59Å; R34-Y42 VanDerWaalsContact O-CA 3.22Å; R34-Y42 WeakPolarHBondContact O-CA 3.02Å; R34-R43 PolarHBondContact N-O 3.36Å; R34-R43 PolarHBondContact O-N 2.81Å; R34-V45 HydrophobicContact CB-CG2 4.41Å; R34-V45 HydrophobicContact CG-CG2 3.85Å
35F98.8Very high97.9Very high0 Ų050.9 Ų50.90%025%0.253CS..EExtended strand (participates in β ladder)trans-104.9132.4160.1176.4-86.1000109F21 L22 E23 Y42 L63 K66 R67F21-F35 AromaticContact CD1-CD1 3.94Å; F21-F35 HydrophobicContact CD1-CD1 3.94Å; F21-F35 HydrophobicContact CD1-CE1 4.06Å; F21-F35 HydrophobicContact CE1-CD1 4.09Å; F21-F35 HydrophobicContact CE1-CE1 4.49Å; L22-F35 WeakPolarHBondContact CA-O 3.45Å; L22-F35 WeakPolarHBondContact CD1-O 3.23Å; E23-F35 HydrophobicContact CB-CB 4.23Å; E23-F35 PolarHBondContact N-O 2.84Å; E23-F35 PolarHBondContact O-N 2.81Å; F35-Y42 HydrophobicContact CB-CD1 3.68Å; F35-Y42 HydrophobicContact CB-CD2 4.27Å; F35-Y42 HydrophobicContact CB-CE1 3.52Å; F35-Y42 HydrophobicContact CB-CE2 4.12Å; F35-Y42 HydrophobicContact CB-CG 4.06Å; F35-Y42 AromaticContact CD2-CD2 3.95Å; F35-Y42 HydrophobicContact CD2-CD2 3.95Å; F35-Y42 AromaticContact CD2-CE2 3.95Å; F35-Y42 HydrophobicContact CD2-CE2 3.95Å; F35-Y42 HydrophobicContact CD2-CG 4.39Å; F35-Y42 HydrophobicContact CG-CE2 4.4Å; F35-L63 HydrophobicContact CD2-CD2 4.35Å; F35-L63 HydrophobicContact CE2-CD2 4.12Å; F35-K66 HydrophobicContact CD1-CB 4Å; F35-K66 HydrophobicContact CD2-CB 3.84Å; F35-K66 HydrophobicContact CD2-CG 4.5Å; F35-K66 HydrophobicContact CE1-CB 3.79Å; F35-K66 WeakPolarHBondContact CE1-O 3.48Å; F35-K66 HydrophobicContact CE2-CB 3.61Å; F35-K66 HydrophobicContact CG-CB 4.04Å; F35-K66 HydrophobicContact CZ-CB 3.59Å; F35-R67 HydrophobicContact CE2-CG 4.43Å; F35-R67 HydrophobicContact CZ-CG 3.91Å
36D98.6Very high97.8Very high18 Ų1856.2 Ų56.210%0.09627%0.273CS..EExtended strand (participates in β ladder)trans-123.8121.9177.8-173.9-9000109.4R20 L22 D38 V39 G40R20-D36 IonicContact CZ-OD1 3.21Å; R20-D36 IonicContact CZ-OD2 2.87Å; R20-D36 IonicContact NE-OD1 2.7Å; R20-D36 PolarHBondContact NE-OD1 2.83Å; R20-D36 IonicContact NE-OD2 3.67Å; R20-D36 PolarHBondContact NE-OD2 3.45Å; R20-D36 IonicContact NH2-OD1 3.94Å; R20-D36 IonicContact NH2-OD2 3.09Å; R20-D36 PolarHBondContact NH2-OD2 2.93Å; L22-D36 HydrophobicContact CD1-CB 3.72Å; D36-D38 PolarHBondContact O-N 3.02Å; D36-D38 PolarHBondContact OD1-N 3.04Å; D36-D38 VanDerWaalsContact OD1-N 3.13Å; D36-V39 HydrophobicContact CB-CB 4.24Å; D36-V39 HydrophobicContact CB-CG2 3.97Å; D36-V39 CarbonylContact O-C 3.59Å; D36-V39 PolarHBondContact O-N 3.04Å; D36-G40 PolarHBondContact O-N 2.84Å
37S98.3Very high97.7Very high26 Ų2661 Ų6118%0.18230%0.295CS..THydrogen-bonded Turntrans-61.6-28.4-178.8640000113.4R20 F21 V39R20-S37 WeakPolarHBondContact CA-OG 3.26Å; F21-S37 PolarHBondContact N-OG 2.97Å; F21-S37 WeakPolarHBondContact O-CB 3.44Å; F21-S37 PolarHBondContact O-N 3.5Å; F21-S37 PolarHBondContact O-OG 2.84Å; S37-V39 PolarHBondContact O-N 2.86Å
38D97.9Very high97.7Very high83 Ų8363.3 Ų63.344%0.44431%0.309SS..THydrogen-bonded Turntrans-71.5-19.3177.3-75.110.9000111.5R18 D36R18-D38 IonicContact NH2-OD2 2.65Å; R18-D38 PolarHBondContact NH2-OD2 2.94Å; D36-D38 PolarHBondContact O-N 3.02Å; D36-D38 PolarHBondContact OD1-N 3.04Å; D36-D38 VanDerWaalsContact OD1-N 3.13Å
39V98.1Very high97.8Very high79 Ų7960.5 Ų60.548%0.47929%0.294SS..THydrogen-bonded Turntrans-100.7-36.7176-173.90000111.3D36 S37 E41D36-V39 HydrophobicContact CB-CB 4.24Å; D36-V39 HydrophobicContact CB-CG2 3.97Å; D36-V39 CarbonylContact O-C 3.59Å; D36-V39 PolarHBondContact O-N 3.04Å; S37-V39 PolarHBondContact O-N 2.86Å; V39-E41 HydrophobicContact CG1-CG 4.03Å
40G97.8Very high98Very high10 Ų1057.7 Ų57.710%0.10328%0.275CS..THydrogen-bonded Turntrans85.413.8175.700000115.6D36 R67D36-G40 PolarHBondContact O-N 2.84Å; G40-R67 VanDerWaalsContact O-CZ 3.32Å; G40-R67 PolarHBondContact O-NE 2.63Å; G40-R67 PolarHBondContact O-NH2 2.64Å
41E98.3Very high98.1Very high56 Ų5657.1 Ų57.126%0.26228%0.28SS..EExtended strand (participates in β ladder)trans-155.7170.1178.964.1-178.6-16700112.2V39 R43 L63V39-E41 HydrophobicContact CG1-CG 4.03Å; E41-R43 IonicContact OE1-CZ 3.17Å; E41-R43 IonicContact OE1-NE 2.98Å; E41-R43 PolarHBondContact OE1-NE 2.93Å; E41-R43 IonicContact OE1-NH2 3.88Å; E41-R43 PolarHBondContact OE1-NH2 2.83Å; E41-L63 HydrophobicContact CB-CD2 4.24Å
42Y98.6Very high98Very high5 Ų558.8 Ų58.82%0.0229%0.289CS..EExtended strand (participates in β ladder)trans-77.3139.6172.9-72.8-91.3000111.3E23 H25 R34 F35 W56 N57 L62 L63 K66E23-Y42 WeakPolarHBondContact OE1-CE1 3.26Å; E23-Y42 PolarHBondContact OE1-OH 2.75Å; H25-Y42 AromaticContact NE2-CE1 3.88Å; R34-Y42 CarbonylContact O-C 3.59Å; R34-Y42 VanDerWaalsContact O-CA 3.22Å; R34-Y42 WeakPolarHBondContact O-CA 3.02Å; F35-Y42 HydrophobicContact CB-CD1 3.68Å; F35-Y42 HydrophobicContact CB-CD2 4.27Å; F35-Y42 HydrophobicContact CB-CE1 3.52Å; F35-Y42 HydrophobicContact CB-CE2 4.12Å; F35-Y42 HydrophobicContact CB-CG 4.06Å; F35-Y42 AromaticContact CD2-CD2 3.95Å; F35-Y42 HydrophobicContact CD2-CD2 3.95Å; F35-Y42 AromaticContact CD2-CE2 3.95Å; F35-Y42 HydrophobicContact CD2-CE2 3.95Å; F35-Y42 HydrophobicContact CD2-CG 4.39Å; F35-Y42 HydrophobicContact CG-CE2 4.4Å; Y42-W56 HydrophobicContact CD1-CD2 4.28Å; Y42-W56 AromaticContact CD1-CE3 3.3Å; Y42-W56 HydrophobicContact CD1-CE3 3.3Å; Y42-W56 AromaticContact CD1-CZ3 3.77Å; Y42-W56 HydrophobicContact CD1-CZ3 3.77Å; Y42-W56 HydrophobicContact CD2-CB 3.66Å; Y42-W56 HydrophobicContact CD2-CE3 4.38Å; Y42-W56 HydrophobicContact CE1-CD2 4.31Å; Y42-W56 AromaticContact CE1-CE3 3.58Å; Y42-W56 HydrophobicContact CE1-CE3 3.58Å; Y42-W56 AromaticContact CE1-CZ3 3.92Å; Y42-W56 HydrophobicContact CE1-CZ3 3.92Å; Y42-W56 HydrophobicContact CE2-CB 3.96Å; Y42-W56 HydrophobicContact CG-CB 4.03Å; Y42-W56 HydrophobicContact CG-CD2 4.5Å; Y42-W56 AromaticContact CG-CE3 3.75Å; Y42-W56 HydrophobicContact CG-CE3 3.75Å; Y42-N57 WeakPolarHBondContact CB-OD1 3.27Å; Y42-N57 PolarHBondContact N-OD1 2.76Å; Y42-N57 PolarHBondContact O-ND2 3.05Å; Y42-L62 HydrophobicContact CE2-CD2 4.24Å; Y42-L62 HydrophobicContact CE2-CG 4.39Å; Y42-L63 HydrophobicContact CD2-CD2 3.99Å; Y42-L63 HydrophobicContact CE2-CD2 4.41Å; Y42-K66 HydrophobicContact CE2-CG 4.11Å; Y42-K66 WeakPolarHBondContact OH-CD 3.37Å; Y42-K66 WeakPolarHBondContact OH-CE 3.37Å; Y42-K66 WeakPolarHBondContact OH-CG 3.37Å
43R98.4Very high98Very high143 Ų14357.9 Ų57.954%0.5429%0.287SS..EExtended strand (participates in β ladder)trans-128132.7173.4-70.3-69.7-179.6151.9-2.4109.8A33 R34 E41 V45A33-R43 WeakPolarHBondContact CA-O 3.43Å; R34-R43 PolarHBondContact N-O 3.36Å; R34-R43 PolarHBondContact O-N 2.81Å; E41-R43 IonicContact OE1-CZ 3.17Å; E41-R43 IonicContact OE1-NE 2.98Å; E41-R43 PolarHBondContact OE1-NE 2.93Å; E41-R43 IonicContact OE1-NH2 3.88Å; E41-R43 PolarHBondContact OE1-NH2 2.83Å; R43-V45 PolarHBondContact O-N 2.77Å
44A98.1Very high98Very high39 Ų3964.6 Ų64.632%0.32232%0.318SS..EExtended strand (participates in β ladder)trans-66.9123.5167.200000108.9R50 A53A44-R50 HydrophobicContact CB-CB 4.41Å; A44-R50 HydrophobicContact CB-CG 3.87Å; A44-A53 HydrophobicContact CB-CB 4.14Å
45V98Very high98Very high55 Ų5568 Ų6833%0.33333%0.332SS..SBendtrans-85-28172.2-1780000109.8E31 Y32 R34 R43E31-V45 HydrophobicContact CG-CG2 4.13Å; Y32-V45 PolarHBondContact O-N 3.32Å; R34-V45 HydrophobicContact CB-CG2 4.41Å; R34-V45 HydrophobicContact CG-CG2 3.85Å; R43-V45 PolarHBondContact O-N 2.77Å
46R96.9Very high98Very high136 Ų13669.9 Ų69.951%0.51334%0.339SS..SBendtrans-136.8165.2179.9-62.6-66.9-164.2-165.8-0.7110.7E30 E31 Y32 L48 G49E30-R46 HydrophobicContact CG-CG 3.92Å; E30-R46 WeakPolarHBondContact OE1-CD 3.48Å; E30-R46 VanDerWaalsContact OE1-CG 3.22Å; E30-R46 WeakPolarHBondContact OE1-CG 3.46Å; E30-R46 IonicContact OE1-CZ 3.55Å; E30-R46 IonicContact OE1-NE 3.48Å; E30-R46 PolarHBondContact OE1-NE 2.84Å; E31-R46 VanDerWaalsContact O-CG 3.28Å; E31-R46 WeakPolarHBondContact O-CG 3.47Å; Y32-R46 PolarHBondContact O-N 2.82Å; R46-L48 PolarHBondContact O-N 2.84Å; R46-G49 PolarHBondContact O-N 3.35Å
47E96.5Very high98Very high123 Ų12370.6 Ų70.658%0.57534%0.343SS*.G310 helixtrans-53.5-40.2176.9-65.2-55.9120.100112.6G49 R50E47-G49 PolarHBondContact O-N 2.78Å; E47-R50 VanDerWaalsContact CD-CZ 3.49Å; E47-R50 VanDerWaalsContact CD-NE 3.28Å; E47-R50 VanDerWaalsContact CD-NH2 3.26Å; E47-R50 PolarHBondContact O-N 2.79Å; E47-R50 VanDerWaalsContact O-N 3.14Å; E47-R50 IonicContact OE1-CZ 2.57Å; E47-R50 IonicContact OE1-NE 3.56Å; E47-R50 PolarHBondContact OE1-NE 2.98Å; E47-R50 VanDerWaalsContact OE1-NE 3.09Å; E47-R50 IonicContact OE1-NH2 3.71Å; E47-R50 PolarHBondContact OE1-NH2 2.89Å; E47-R50 WeakPolarHBondContact OE2-CD 3.37Å; E47-R50 IonicContact OE2-CZ 2.68Å; E47-R50 IonicContact OE2-NE 3.58Å; E47-R50 PolarHBondContact OE2-NE 3.12Å; E47-R50 IonicContact OE2-NH1 3.32Å; E47-R50 IonicContact OE2-NH2 2.97Å; E47-R50 PolarHBondContact OE2-NH2 2.86Å; E47-R50 VanDerWaalsContact OE2-NH2 3.1Å
48L96.4Very high98Very high100 Ų10073.2 Ų73.252%0.52436%0.361SS..G310 helixtrans-55.3-34.7178-178.264.4000112.8H27 Y32 R46 P51H27-L48 HydrophobicContact CB-CD2 3.96Å; Y32-L48 HydrophobicContact CG-CD2 4.42Å; R46-L48 PolarHBondContact O-N 2.84Å; L48-P51 WeakPolarHBondContact O-CD 3.46Å
49G98.1Very high98Very high0 Ų072.5 Ų72.50%036%0.355CS..G310 helixtrans-88.8-0.6-17700000115.6Y32 R46 E47 D52 A53Y32-G49 WeakPolarHBondContact O-CA 3.25Å; R46-G49 PolarHBondContact O-N 3.35Å; E47-G49 PolarHBondContact O-N 2.78Å; G49-D52 PolarHBondContact O-N 3.01Å; G49-A53 WeakPolarHBondContact O-CB 3.35Å; G49-A53 PolarHBondContact O-N 3.09Å
50R98.4Very high97.9Very high130 Ų13075.3 Ų75.349%0.49136%0.361SS..Hα-helixtrans-59.2-49.2177.9-69.9-176-178.5-160.610.5112.7A44 E47 D52 A53 E54A44-R50 HydrophobicContact CB-CB 4.41Å; A44-R50 HydrophobicContact CB-CG 3.87Å; E47-R50 VanDerWaalsContact CD-CZ 3.49Å; E47-R50 VanDerWaalsContact CD-NE 3.28Å; E47-R50 VanDerWaalsContact CD-NH2 3.26Å; E47-R50 PolarHBondContact O-N 2.79Å; E47-R50 VanDerWaalsContact O-N 3.14Å; E47-R50 IonicContact OE1-CZ 2.57Å; E47-R50 IonicContact OE1-NE 3.56Å; E47-R50 PolarHBondContact OE1-NE 2.98Å; E47-R50 VanDerWaalsContact OE1-NE 3.09Å; E47-R50 IonicContact OE1-NH2 3.71Å; E47-R50 PolarHBondContact OE1-NH2 2.89Å; E47-R50 WeakPolarHBondContact OE2-CD 3.37Å; E47-R50 IonicContact OE2-CZ 2.68Å; E47-R50 IonicContact OE2-NE 3.58Å; E47-R50 PolarHBondContact OE2-NE 3.12Å; E47-R50 IonicContact OE2-NH1 3.32Å; E47-R50 IonicContact OE2-NH2 2.97Å; E47-R50 PolarHBondContact OE2-NH2 2.86Å; E47-R50 VanDerWaalsContact OE2-NH2 3.1Å; R50-D52 VanDerWaalsContact C-N 3.3Å; R50-D52 PolarHBondContact O-N 2.02Å; R50-A53 PolarHBondContact O-N 2.86Å; R50-E54 WeakPolarHBondContact O-CG 3.4Å; R50-E54 PolarHBondContact O-N 2.94Å
51P98.3Very high98Very high83 Ų8381.3 Ų81.354%0.53939%0.391SS..Hα-helixtrans-60.5-41.4-180-21.634.3000112L48 Y55L48-P51 WeakPolarHBondContact O-CD 3.46Å; P51-Y55 VanDerWaalsContact O-CB 3.28Å; P51-Y55 WeakPolarHBondContact O-CB 3.14Å; P51-Y55 PolarHBondContact O-N 2.97Å
52D98.1Very high97.9Very high52 Ų5280.2 Ų80.228%0.27839%0.386SS..Hα-helixtrans-67.6-45.5179.9-69.1-33.1000112Y32 G49 R50 E54 Y55 W56Y32-D52 HydrophobicContact CE2-CB 4.37Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.31Å; G49-D52 PolarHBondContact O-N 3.01Å; R50-D52 VanDerWaalsContact C-N 3.3Å; R50-D52 PolarHBondContact O-N 2.02Å; D52-E54 PolarHBondContact O-N 2.96Å; D52-Y55 PolarHBondContact O-N 3Å; D52-W56 HydrophobicContact CB-CD2 4.13Å; D52-W56 HydrophobicContact CB-CE3 4.01Å; D52-W56 HydrophobicContact CB-CH2 3.76Å; D52-W56 HydrophobicContact CB-CZ2 3.82Å; D52-W56 HydrophobicContact CB-CZ3 3.85Å; D52-W56 VanDerWaalsContact O-CB 3.31Å; D52-W56 WeakPolarHBondContact O-CB 2.93Å; D52-W56 VanDerWaalsContact O-CD2 3.24Å; D52-W56 PolarHBondContact O-N 2.94Å
53A98.3Very high97.9Very high7 Ų780.2 Ų80.26%0.05839%0.387CS..Hα-helixtrans-61.6-43.617800000111.7A44 G49 R50 N57A44-A53 HydrophobicContact CB-CB 4.14Å; G49-A53 WeakPolarHBondContact O-CB 3.35Å; G49-A53 PolarHBondContact O-N 3.09Å; R50-A53 PolarHBondContact O-N 2.86Å; A53-N57 WeakPolarHBondContact O-CB 3.37Å; A53-N57 PolarHBondContact O-N 3.33Å; A53-N57 PolarHBondContact O-ND2 2.98Å
54E98.1Very high97.8Very high142 Ų14279.5 Ų79.566%0.66439%0.39SS*.Hα-helixtrans-61.8-48.3175.6-73174.3-170.400111.5R50 D52 N57 S58R50-E54 WeakPolarHBondContact O-CG 3.4Å; R50-E54 PolarHBondContact O-N 2.94Å; D52-E54 PolarHBondContact O-N 2.96Å; E54-N57 PolarHBondContact O-N 2.91Å; E54-S58 PolarHBondContact O-N 2.61Å; E54-S58 VanDerWaalsContact O-N 3.1Å
55Y98.4Very high97.8Very high140 Ų14083.2 Ų83.255%0.54940%0.4SS..Hα-helixtrans-63.8-48.5-179.8177.8-116.2000112.3P51 D52 N57 S58 Q59P51-Y55 VanDerWaalsContact O-CB 3.28Å; P51-Y55 WeakPolarHBondContact O-CB 3.14Å; P51-Y55 PolarHBondContact O-N 2.97Å; D52-Y55 PolarHBondContact O-N 3Å; Y55-N57 VanDerWaalsContact C-N 3.35Å; Y55-N57 PolarHBondContact O-N 3.4Å; Y55-S58 WeakPolarHBondContact O-CB 3.39Å; Y55-S58 PolarHBondContact O-N 3.45Å; Y55-S58 PolarHBondContact O-OG 2.85Å; Y55-Q59 PolarHBondContact OH-NE2 2.97Å
56W98.5Very high97.8Very high40 Ų4082.1 Ų82.115%0.15239%0.391CS..Hα-helixtrans-64.9-37.2179-62.4-27.6000112.4H25 Y32 A33 Y42 D52 S58 Q59 L62H25-W56 AromaticContact CD2-CH2 3.93Å; H25-W56 AromaticContact CD2-CZ3 3.87Å; H25-W56 AromaticContact CE1-CH2 3.61Å; H25-W56 AromaticContact CG-CH2 3.79Å; H25-W56 AromaticContact ND1-CH2 3.61Å; H25-W56 AromaticContact NE2-CH2 3.83Å; H25-W56 AromaticContact NE2-CZ3 3.88Å; Y32-W56 HydrophobicContact CE2-CH2 4.17Å; A33-W56 HydrophobicContact CB-CH2 4.46Å; A33-W56 HydrophobicContact CB-CZ3 3.74Å; Y42-W56 HydrophobicContact CD1-CD2 4.28Å; Y42-W56 AromaticContact CD1-CE3 3.3Å; Y42-W56 HydrophobicContact CD1-CE3 3.3Å; Y42-W56 AromaticContact CD1-CZ3 3.77Å; Y42-W56 HydrophobicContact CD1-CZ3 3.77Å; Y42-W56 HydrophobicContact CD2-CB 3.66Å; Y42-W56 HydrophobicContact CD2-CE3 4.38Å; Y42-W56 HydrophobicContact CE1-CD2 4.31Å; Y42-W56 AromaticContact CE1-CE3 3.58Å; Y42-W56 HydrophobicContact CE1-CE3 3.58Å; Y42-W56 AromaticContact CE1-CZ3 3.92Å; Y42-W56 HydrophobicContact CE1-CZ3 3.92Å; Y42-W56 HydrophobicContact CE2-CB 3.96Å; Y42-W56 HydrophobicContact CG-CB 4.03Å; Y42-W56 HydrophobicContact CG-CD2 4.5Å; Y42-W56 AromaticContact CG-CE3 3.75Å; Y42-W56 HydrophobicContact CG-CE3 3.75Å; D52-W56 HydrophobicContact CB-CD2 4.13Å; D52-W56 HydrophobicContact CB-CE3 4.01Å; D52-W56 HydrophobicContact CB-CH2 3.76Å; D52-W56 HydrophobicContact CB-CZ2 3.82Å; D52-W56 HydrophobicContact CB-CZ3 3.85Å; D52-W56 VanDerWaalsContact O-CB 3.31Å; D52-W56 WeakPolarHBondContact O-CB 2.93Å; D52-W56 VanDerWaalsContact O-CD2 3.24Å; D52-W56 PolarHBondContact O-N 2.94Å; W56-S58 VanDerWaalsContact C-N 3.25Å; W56-S58 PolarHBondContact O-N 2.98Å; W56-Q59 PolarHBondContact O-N 3.26Å; W56-L62 HydrophobicContact CB-CD2 3.88Å; W56-L62 HydrophobicContact CG-CD2 4.11Å
57N98.5Very high97.8Very high34 Ų3481.7 Ų81.718%0.18239%0.389CS..Hα-helixtrans-70.3-22.3176.4-72.4-23.9000113.3Y42 A53 E54 Y55 Q59 L63Y42-N57 WeakPolarHBondContact CB-OD1 3.27Å; Y42-N57 PolarHBondContact N-OD1 2.76Å; Y42-N57 PolarHBondContact O-ND2 3.05Å; A53-N57 WeakPolarHBondContact O-CB 3.37Å; A53-N57 PolarHBondContact O-N 3.33Å; A53-N57 PolarHBondContact O-ND2 2.98Å; E54-N57 PolarHBondContact O-N 2.91Å; Y55-N57 VanDerWaalsContact C-N 3.35Å; Y55-N57 PolarHBondContact O-N 3.4Å; N57-Q59 VanDerWaalsContact C-N 3.27Å; N57-L63 HydrophobicContact CB-CD1 4.41Å; N57-L63 WeakPolarHBondContact O-CD1 3.45Å; N57-L63 WeakPolarHBondContact OD1-CD2 3.43Å
58S98.1Very high97.9Very high80 Ų8076.8 Ų76.856%0.55937%0.372SS*.Hα-helixtrans-72.2-22.3173.878.90000112.7E54 Y55 W56 K60E54-S58 PolarHBondContact O-N 2.61Å; E54-S58 VanDerWaalsContact O-N 3.1Å; Y55-S58 WeakPolarHBondContact O-CB 3.39Å; Y55-S58 PolarHBondContact O-N 3.45Å; Y55-S58 PolarHBondContact O-OG 2.85Å; W56-S58 VanDerWaalsContact C-N 3.25Å; W56-S58 PolarHBondContact O-N 2.98Å; S58-K60 PolarHBondContact O-N 2.87Å
59Q98.3Very high98Very high69 Ų6973.6 Ų73.632%0.32235%0.354SS..  trans-87.9101.7179.5-64.1-179.851.500111.3Y55 W56 N57 L62 L63Y55-Q59 PolarHBondContact OH-NE2 2.97Å; W56-Q59 PolarHBondContact O-N 3.26Å; N57-Q59 VanDerWaalsContact C-N 3.27Å; Q59-L62 HydrophobicContact CB-CB 3.83Å; Q59-L62 HydrophobicContact CB-CD2 4.41Å; Q59-L62 PolarHBondContact O-N 2.88Å; Q59-L63 PolarHBondContact O-N 2.85Å; Q59-L63 VanDerWaalsContact O-N 3.14Å
60K96.9Very high98Very high138 Ų13874.4 Ų74.460%0.636%0.359SS*.Hα-helixtrans-64.4-44.7-175.5-61.9-56.4-178.7-1680113.3S58 L62 L63 E64S58-K60 PolarHBondContact O-N 2.87Å; K60-L62 VanDerWaalsContact C-N 3.28Å; K60-L62 PolarHBondContact O-N 2.82Å; K60-L63 PolarHBondContact O-N 2.73Å; K60-E64 PolarHBondContact O-N 3.27Å
61D97.9Very high98Very high135 Ų13572.4 Ų72.472%0.72236%0.358SS*.Hα-helixtrans-60.4-40.1179.3-56.5-16.1000111.6Q65D61-Q65 VanDerWaalsContact O-CB 3.31Å; D61-Q65 WeakPolarHBondContact O-CB 3.46Å; D61-Q65 PolarHBondContact O-N 3.44Å
62L97.6Very high98Very high33 Ų3374.1 Ų74.117%0.17336%0.363CS..Hα-helixtrans-62.9-49.2175.8178.164.5000111Y42 W56 Q59 K60 E64 Q65 K66Y42-L62 HydrophobicContact CE2-CD2 4.24Å; Y42-L62 HydrophobicContact CE2-CG 4.39Å; W56-L62 HydrophobicContact CB-CD2 3.88Å; W56-L62 HydrophobicContact CG-CD2 4.11Å; Q59-L62 HydrophobicContact CB-CB 3.83Å; Q59-L62 HydrophobicContact CB-CD2 4.41Å; Q59-L62 PolarHBondContact O-N 2.88Å; K60-L62 VanDerWaalsContact C-N 3.28Å; K60-L62 PolarHBondContact O-N 2.82Å; L62-E64 PolarHBondContact O-N 2.81Å; L62-Q65 PolarHBondContact O-N 3.03Å; L62-K66 HydrophobicContact CD1-CG 4.18Å; L62-K66 HydrophobicContact CG-CG 4.44Å; L62-K66 VanDerWaalsContact O-CG 3.24Å; L62-K66 WeakPolarHBondContact O-CG 3.43Å; L62-K66 PolarHBondContact O-N 3.25Å
63L97.3Very high97.9Very high6 Ų676.1 Ų76.13%0.03137%0.367CS..Hα-helixtrans-60.8-43.7179.4-79.8-177.7000112.5F35 E41 Y42 N57 Q59 K60 K66 R67F35-L63 HydrophobicContact CD2-CD2 4.35Å; F35-L63 HydrophobicContact CE2-CD2 4.12Å; E41-L63 HydrophobicContact CB-CD2 4.24Å; Y42-L63 HydrophobicContact CD2-CD2 3.99Å; Y42-L63 HydrophobicContact CE2-CD2 4.41Å; N57-L63 HydrophobicContact CB-CD1 4.41Å; N57-L63 WeakPolarHBondContact O-CD1 3.45Å; N57-L63 WeakPolarHBondContact OD1-CD2 3.43Å; Q59-L63 PolarHBondContact O-N 2.85Å; Q59-L63 VanDerWaalsContact O-N 3.14Å; K60-L63 PolarHBondContact O-N 2.73Å; L63-K66 PolarHBondContact O-N 3.48Å; L63-R67 VanDerWaalsContact O-CG 3.24Å; L63-R67 WeakPolarHBondContact O-CG 3.39Å; L63-R67 PolarHBondContact O-N 3.4Å
64E97.3Very high98Very high128 Ų12875.8 Ų75.860%0.59837%0.365SS*.Hα-helixtrans-63.2-43.8176.5-71.5-175176.500111.4K60 L62 K66 R67 G68K60-E64 PolarHBondContact O-N 3.27Å; L62-E64 PolarHBondContact O-N 2.81Å; E64-K66 VanDerWaalsContact C-N 3.31Å; E64-K66 PolarHBondContact O-N 2.81Å; E64-R67 PolarHBondContact O-N 2.96Å; E64-G68 PolarHBondContact O-N 2.94Å
65Q97.8Very high98Very high117 Ų11772.4 Ų72.455%0.54735%0.346SS..Hα-helixtrans-58.9-42174.6-172.9-170.58.800112D61 L62 G68 Q69D61-Q65 VanDerWaalsContact O-CB 3.31Å; D61-Q65 WeakPolarHBondContact O-CB 3.46Å; D61-Q65 PolarHBondContact O-N 3.44Å; L62-Q65 PolarHBondContact O-N 3.03Å; Q65-G68 PolarHBondContact O-N 2.86Å; Q65-Q69 WeakPolarHBondContact O-CG 3.1Å; Q65-Q69 PolarHBondContact O-N 3.27Å; Q65-Q69 PolarHBondContact O-NE2 3.19Å
66K97.8Very high98Very high32 Ų3271.1 Ų71.114%0.13934%0.344CS..Hα-helixtrans-69.7-39.1-179.9-66-68167.7179.40112.3F21 E23 F35 Y42 L62 L63 E64 G68 Q69F21-K66 HydrophobicContact CE1-CD 4.44Å; E23-K66 IonicContact OE1-NZ 3.2Å; E23-K66 IonicContact OE2-NZ 2.7Å; E23-K66 PolarHBondContact OE2-NZ 2.89Å; F35-K66 HydrophobicContact CD1-CB 4Å; F35-K66 HydrophobicContact CD2-CB 3.84Å; F35-K66 HydrophobicContact CD2-CG 4.5Å; F35-K66 HydrophobicContact CE1-CB 3.79Å; F35-K66 WeakPolarHBondContact CE1-O 3.48Å; F35-K66 HydrophobicContact CE2-CB 3.61Å; F35-K66 HydrophobicContact CG-CB 4.04Å; F35-K66 HydrophobicContact CZ-CB 3.59Å; Y42-K66 HydrophobicContact CE2-CG 4.11Å; Y42-K66 WeakPolarHBondContact OH-CD 3.37Å; Y42-K66 WeakPolarHBondContact OH-CE 3.37Å; Y42-K66 WeakPolarHBondContact OH-CG 3.37Å; L62-K66 HydrophobicContact CD1-CG 4.18Å; L62-K66 HydrophobicContact CG-CG 4.44Å; L62-K66 VanDerWaalsContact O-CG 3.24Å; L62-K66 WeakPolarHBondContact O-CG 3.43Å; L62-K66 PolarHBondContact O-N 3.25Å; L63-K66 PolarHBondContact O-N 3.48Å; E64-K66 VanDerWaalsContact C-N 3.31Å; E64-K66 PolarHBondContact O-N 2.81Å; K66-G68 VanDerWaalsContact C-N 3.26Å; K66-G68 PolarHBondContact O-N 2.73Å; K66-Q69 HydrophobicContact CD-CG 4.5Å; K66-Q69 WeakPolarHBondContact O-CB 3.16Å; K66-Q69 WeakPolarHBondContact O-CG 3.13Å; K66-Q69 PolarHBondContact O-N 3.37Å; K66-Q69 VanDerWaalsContact O-N 3.13Å
67R97.6Very high98Very high126 Ų12672.7 Ų72.748%0.47536%0.356SS..Hα-helixtrans-60-38172.1-71166.1-176.7177.7-1.6111.7F35 G40 L63 E64 Q69F35-R67 HydrophobicContact CE2-CG 4.43Å; F35-R67 HydrophobicContact CZ-CG 3.91Å; G40-R67 VanDerWaalsContact O-CZ 3.32Å; G40-R67 PolarHBondContact O-NE 2.63Å; G40-R67 PolarHBondContact O-NH2 2.64Å; L63-R67 VanDerWaalsContact O-CG 3.24Å; L63-R67 WeakPolarHBondContact O-CG 3.39Å; L63-R67 PolarHBondContact O-N 3.4Å; E64-R67 PolarHBondContact O-N 2.96Å; R67-Q69 VanDerWaalsContact C-N 3.27Å; R67-Q69 PolarHBondContact O-N 3.01Å
68G98Very high97.9Very high20 Ų2072.8 Ų72.821%0.20635%0.354CS..THydrogen-bonded Turntrans-71.7-10.1176.400000115.6E64 Q65 K66 V70 D71 N72E64-G68 PolarHBondContact O-N 2.94Å; Q65-G68 PolarHBondContact O-N 2.86Å; K66-G68 VanDerWaalsContact C-N 3.26Å; K66-G68 PolarHBondContact O-N 2.73Å; G68-V70 PolarHBondContact O-N 3.16Å; G68-D71 PolarHBondContact O-N 2.78Å; G68-N72 WeakPolarHBondContact O-CB 3.43Å; G68-N72 PolarHBondContact O-N 3.35Å; G68-N72 PolarHBondContact O-ND2 3.01Å
69Q98.4Very high97.9Very high34 Ų3471.3 Ų71.316%0.15935%0.351CS..Hα-helixtrans-67.2-22.1-177.5-66-61.6-55.800113.4F21 Q65 K66 R67 D71 Y73 C74F21-Q69 HydrophobicContact CB-CB 4.46Å; F21-Q69 HydrophobicContact CD1-CB 3.56Å; F21-Q69 HydrophobicContact CD1-CG 4.19Å; F21-Q69 HydrophobicContact CD2-CB 3.93Å; F21-Q69 HydrophobicContact CE1-CB 3.63Å; F21-Q69 HydrophobicContact CE1-CG 3.76Å; F21-Q69 HydrophobicContact CE2-CB 3.97Å; F21-Q69 HydrophobicContact CE2-CG 4.42Å; F21-Q69 HydrophobicContact CG-CB 3.7Å; F21-Q69 HydrophobicContact CZ-CB 3.83Å; F21-Q69 HydrophobicContact CZ-CG 3.89Å; Q65-Q69 WeakPolarHBondContact O-CG 3.1Å; Q65-Q69 PolarHBondContact O-N 3.27Å; Q65-Q69 PolarHBondContact O-NE2 3.19Å; K66-Q69 HydrophobicContact CD-CG 4.5Å; K66-Q69 WeakPolarHBondContact O-CB 3.16Å; K66-Q69 WeakPolarHBondContact O-CG 3.13Å; K66-Q69 PolarHBondContact O-N 3.37Å; K66-Q69 VanDerWaalsContact O-N 3.13Å; R67-Q69 VanDerWaalsContact C-N 3.27Å; R67-Q69 PolarHBondContact O-N 3.01Å; Q69-D71 VanDerWaalsContact C-N 3.27Å; Q69-D71 PolarHBondContact O-N 2.91Å; Q69-Y73 WeakPolarHBondContact O-CA 3.4Å; Q69-Y73 WeakPolarHBondContact O-CB 3.37Å; Q69-Y73 PolarHBondContact O-N 3.04Å; Q69-C74 PolarHBondContact O-N 3.09Å
70V98.5Very high97.9Very high17 Ų1772 Ų7210%0.10336%0.36CS..Iπ-helixtrans-57.5-45175.1-171.90000110.4V19 F21 G68 C74 R75V19-V70 HydrophobicContact CB-CG1 3.69Å; V19-V70 HydrophobicContact CG1-CG1 3.83Å; V19-V70 WeakPolarHBondContact O-CG1 3.27Å; F21-V70 HydrophobicContact CB-CG2 3.95Å; G68-V70 PolarHBondContact O-N 3.16Å; V70-C74 VanDerWaalsContact O-CB 3.31Å; V70-C74 WeakPolarHBondContact O-CB 3.26Å; V70-R75 VanDerWaalsContact CG1-NH1 3.29Å; V70-R75 PolarHBondContact O-N 3.44Å
71D98.3Very high97.9Very high88 Ų8865.8 Ų65.847%0.47134%0.335SS..Iπ-helixtrans-86.6-54179.1-68.3-58.3000112G68 Q69 Y73 R75 H76G68-D71 PolarHBondContact O-N 2.78Å; Q69-D71 VanDerWaalsContact C-N 3.27Å; Q69-D71 PolarHBondContact O-N 2.91Å; D71-Y73 VanDerWaalsContact C-N 3.28Å; D71-Y73 PolarHBondContact O-N 2.85Å; D71-R75 WeakPolarHBondContact OD1-CD 3.33Å; D71-R75 IonicContact OD1-CZ 3.91Å; D71-R75 IonicContact OD1-NE 3.91Å; D71-R75 IonicContact OD1-NH1 2.98Å; D71-R75 PolarHBondContact OD1-NH1 3.23Å; D71-R75 IonicContact OD2-NH1 3.83Å; D71-H76 PolarHBondContact O-N 3.22Å; D71-H76 VanDerWaalsContact O-N 3.12Å
72N97.4Very high97.9Very high118 Ų11862.4 Ų62.463%0.63132%0.315SS*.Iπ-helixtrans-71-25.3-168.6-65.2-21.9000113.2G68 H76G68-N72 WeakPolarHBondContact O-CB 3.43Å; G68-N72 PolarHBondContact O-N 3.35Å; G68-N72 PolarHBondContact O-ND2 3.01Å; N72-H76 VanDerWaalsContact O-CB 3.26Å; N72-H76 WeakPolarHBondContact O-CB 3.22Å
73Y97.9Very high97.8Very high94 Ų9464.6 Ų64.637%0.36933%0.333SS..Iπ-helixtrans-113.9-58.3179.8-178.5-98.6000111.4F21 Q69 D71 N77F21-Y73 HydrophobicContact CD2-CD1 4.36Å; F21-Y73 HydrophobicContact CE2-CD1 4.08Å; F21-Y73 HydrophobicContact CE2-CE1 4.47Å; Q69-Y73 WeakPolarHBondContact O-CA 3.4Å; Q69-Y73 WeakPolarHBondContact O-CB 3.37Å; Q69-Y73 PolarHBondContact O-N 3.04Å; D71-Y73 VanDerWaalsContact C-N 3.28Å; D71-Y73 PolarHBondContact O-N 2.85Å; Y73-N77 VanDerWaalsContact CD2-ND2 3.27Å; Y73-N77 WeakPolarHBondContact CD2-ND2 3.14Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.31Å; Y73-N77 VanDerWaalsContact O-CB 3.26Å; Y73-N77 WeakPolarHBondContact O-CB 3.31Å; Y73-N77 PolarHBondContact O-N 3.15Å; Y73-N77 PolarHBondContact O-ND2 2.7Å
74C98.6Very high97.7Very high1 Ų169.9 Ų69.91%0.00736%0.356CS..Iπ-helixtrans-68.1-57.8-173.1-620000112.6C10 F12 V19 Q69 V70 H76 N77 Y78C10-C74 HydrophobicContact CB-CB 3.59Å; C10-C74 WeakPolarHBondContact CB-SG 3.41Å; C10-C74 WeakPolarHBondContact SG-CA 3.35Å; C10-C74 WeakPolarHBondContact SG-CB 3.3Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.78Å; F12-C74 HydrophobicContact CE1-CB 4.14Å; F12-C74 HydrophobicContact CZ-CB 4.04Å; F12-C74 WeakPolarHBondContact CZ-O 3.42Å; V19-C74 HydrophobicContact CG1-CB 3.5Å; V19-C74 VanDerWaalsContact CG1-CB 3.5Å; Q69-C74 PolarHBondContact O-N 3.09Å; V70-C74 VanDerWaalsContact O-CB 3.31Å; V70-C74 WeakPolarHBondContact O-CB 3.26Å; C74-H76 VanDerWaalsContact C-N 3.35Å; C74-H76 PolarHBondContact O-N 3.31Å; C74-N77 PolarHBondContact O-N 2.87Å; C74-Y78 VanDerWaalsContact O-CB 3.31Å; C74-Y78 WeakPolarHBondContact O-CB 3.36Å; C74-Y78 PolarHBondContact O-N 3.09Å
75R98.6Very high97.7Very high71 Ų7165.5 Ų65.527%0.26834%0.338SS..Iπ-helixtrans-64.9-40.1180-69.7-170.8-179.194.22.4112T16 E17 V19 V70 D71 Y78 G79T16-R75 HydrophobicContact CG2-CG 4.46Å; T16-R75 PolarHBondContact O-NE 3.12Å; T16-R75 PolarHBondContact O-NH2 3.23Å; E17-R75 PolarHBondContact O-NH2 3.17Å; V19-R75 HydrophobicContact CG2-CG 3.96Å; V70-R75 VanDerWaalsContact CG1-NH1 3.29Å; V70-R75 PolarHBondContact O-N 3.44Å; D71-R75 WeakPolarHBondContact OD1-CD 3.33Å; D71-R75 IonicContact OD1-CZ 3.91Å; D71-R75 IonicContact OD1-NE 3.91Å; D71-R75 IonicContact OD1-NH1 2.98Å; D71-R75 PolarHBondContact OD1-NH1 3.23Å; D71-R75 IonicContact OD2-NH1 3.83Å; R75-Y78 PolarHBondContact O-N 2.7Å; R75-G79 PolarHBondContact O-N 3.01Å
76H98.1Very high97.6Very high112 Ų11262.8 Ų62.852%0.51933%0.33SS..Hα-helixtrans-55.7-56.3174.7178.874.9000112.1D71 N72 C74 Y78 G79 V80D71-H76 PolarHBondContact O-N 3.22Å; D71-H76 VanDerWaalsContact O-N 3.12Å; N72-H76 VanDerWaalsContact O-CB 3.26Å; N72-H76 WeakPolarHBondContact O-CB 3.22Å; C74-H76 VanDerWaalsContact C-N 3.35Å; C74-H76 PolarHBondContact O-N 3.31Å; H76-Y78 VanDerWaalsContact C-N 3.33Å; H76-Y78 PolarHBondContact O-N 3.2Å; H76-G79 PolarHBondContact O-N 3.14Å; H76-V80 WeakPolarHBondContact O-CG2 3.45Å; H76-V80 PolarHBondContact O-N 2.98Å
77N98.3Very high97.6Very high74 Ų7466.5 Ų66.540%0.39635%0.348SS..Hα-helixtrans-68.3-32.7-178.3-74.6-65.8000112.6Y73 C74 V80 G81Y73-N77 VanDerWaalsContact CD2-ND2 3.27Å; Y73-N77 WeakPolarHBondContact CD2-ND2 3.14Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.31Å; Y73-N77 VanDerWaalsContact O-CB 3.26Å; Y73-N77 WeakPolarHBondContact O-CB 3.31Å; Y73-N77 PolarHBondContact O-N 3.15Å; Y73-N77 PolarHBondContact O-ND2 2.7Å; C74-N77 PolarHBondContact O-N 2.87Å; N77-V80 PolarHBondContact O-N 2.82Å; N77-G81 PolarHBondContact O-N 2.93Å
78Y98.3Very high97.6Very high35 Ų3564.8 Ų64.814%0.13734%0.341CS..Hα-helixtrans-57.5-50.8170.9-175.8-78.1000110.3F12 T16 C74 R75 H76 V80 G81 E82 V86F12-Y78 HydrophobicContact CB-CE2 4.48Å; F12-Y78 AromaticContact CD1-CD2 3.56Å; F12-Y78 HydrophobicContact CD1-CD2 3.56Å; F12-Y78 HydrophobicContact CD1-CE2 4.18Å; F12-Y78 HydrophobicContact CD1-CG 4.2Å; F12-Y78 HydrophobicContact CD2-CD2 4.07Å; F12-Y78 AromaticContact CE1-CD2 3.6Å; F12-Y78 HydrophobicContact CE1-CD2 3.6Å; F12-Y78 AromaticContact CE1-CG 3.91Å; F12-Y78 HydrophobicContact CE1-CG 3.91Å; F12-Y78 HydrophobicContact CE2-CD2 4.09Å; F12-Y78 AromaticContact CG-CD2 3.81Å; F12-Y78 HydrophobicContact CG-CD2 3.81Å; F12-Y78 HydrophobicContact CG-CE2 4.18Å; F12-Y78 AromaticContact CZ-CD2 3.86Å; F12-Y78 HydrophobicContact CZ-CD2 3.86Å; F12-Y78 HydrophobicContact CZ-CG 4.28Å; T16-Y78 HydrophobicContact CG2-CD1 3.34Å; T16-Y78 HydrophobicContact CG2-CD2 4.17Å; T16-Y78 HydrophobicContact CG2-CE1 3.69Å; T16-Y78 HydrophobicContact CG2-CE2 4.44Å; T16-Y78 HydrophobicContact CG2-CG 3.62Å; C74-Y78 VanDerWaalsContact O-CB 3.31Å; C74-Y78 WeakPolarHBondContact O-CB 3.36Å; C74-Y78 PolarHBondContact O-N 3.09Å; R75-Y78 PolarHBondContact O-N 2.7Å; H76-Y78 VanDerWaalsContact C-N 3.33Å; H76-Y78 PolarHBondContact O-N 3.2Å; Y78-V80 VanDerWaalsContact C-N 3.32Å; Y78-V80 PolarHBondContact O-N 2.98Å; Y78-G81 CarbonylContact O-C 3.59Å; Y78-G81 PolarHBondContact O-N 3.02Å; Y78-G81 VanDerWaalsContact O-N 3.13Å; Y78-E82 HydrophobicContact CD1-CB 4.33Å; Y78-E82 HydrophobicContact CE1-CB 4.13Å; Y78-E82 HydrophobicContact CE1-CG 3.95Å; Y78-E82 WeakPolarHBondContact CE1-OE1 3.26Å; Y78-E82 WeakPolarHBondContact O-CA 3.35Å; Y78-E82 VanDerWaalsContact O-CB 3.27Å; Y78-E82 WeakPolarHBondContact O-CB 3.35Å; Y78-E82 PolarHBondContact O-N 2.83Å; Y78-E82 PolarHBondContact OH-OE1 2.72Å; Y78-V86 HydrophobicContact CD2-CG2 4.49Å; Y78-V86 HydrophobicContact CE2-CG2 3.69Å
79G97.7Very high97.6Very high49 Ų4969.1 Ų69.151%0.50535%0.351SS..Hα-helixtrans-61.6-37.8179.200000113.4R75 H76R75-G79 PolarHBondContact O-N 3.01Å; H76-G79 PolarHBondContact O-N 3.14Å
80V97.8Very high97.6Very high83 Ų8369.5 Ų69.550%0.50336%0.355SS..Hα-helixtrans-65.9-41.7174.2174.20000111.3H76 N77 Y78 F84H76-V80 WeakPolarHBondContact O-CG2 3.45Å; H76-V80 PolarHBondContact O-N 2.98Å; N77-V80 PolarHBondContact O-N 2.82Å; Y78-V80 VanDerWaalsContact C-N 3.32Å; Y78-V80 PolarHBondContact O-N 2.98Å; V80-F84 VanDerWaalsContact O-CE1 3.22Å; V80-F84 WeakPolarHBondContact O-CE1 3.45Å
81G97.1Very high97.6Very high8 Ų874.2 Ų74.28%0.08238%0.376CS..Hα-helixtrans-89.3-16.1-172.400000116.2N77 Y78 S83 F84 T85N77-G81 PolarHBondContact O-N 2.93Å; Y78-G81 CarbonylContact O-C 3.59Å; Y78-G81 PolarHBondContact O-N 3.02Å; Y78-G81 VanDerWaalsContact O-N 3.13Å; G81-S83 VanDerWaalsContact C-N 3.31Å; G81-S83 PolarHBondContact O-N 2.9Å; G81-F84 PolarHBondContact O-N 2.89Å; G81-F84 VanDerWaalsContact O-N 3.16Å; G81-T85 VanDerWaalsContact C-OG1 3.31Å; G81-T85 WeakPolarHBondContact O-CB 3.48Å; G81-T85 PolarHBondContact O-N 2.94Å; G81-T85 PolarHBondContact O-OG1 3.07Å
82E97.1Very high97.6Very high65 Ų6570.5 Ų70.530%0.30436%0.357SS..Hα-helixtrans-55-45.7-165.4-179.5172.5-142.600112.6Y78 F84 T85 V86 Q87Y78-E82 HydrophobicContact CD1-CB 4.33Å; Y78-E82 HydrophobicContact CE1-CB 4.13Å; Y78-E82 HydrophobicContact CE1-CG 3.95Å; Y78-E82 WeakPolarHBondContact CE1-OE1 3.26Å; Y78-E82 WeakPolarHBondContact O-CA 3.35Å; Y78-E82 VanDerWaalsContact O-CB 3.27Å; Y78-E82 WeakPolarHBondContact O-CB 3.35Å; Y78-E82 PolarHBondContact O-N 2.83Å; Y78-E82 PolarHBondContact OH-OE1 2.72Å; E82-F84 VanDerWaalsContact C-N 3.28Å; E82-F84 PolarHBondContact O-N 2.93Å; E82-T85 PolarHBondContact O-N 2.79Å; E82-V86 HydrophobicContact CG-CB 4.14Å; E82-V86 PolarHBondContact O-N 2.67Å; E82-V86 VanDerWaalsContact O-N 3.07Å; E82-Q87 HydrophobicContact CG-CG 4.05Å; E82-Q87 PolarHBondContact O-N 3.46Å
83S96.4Very high97.7Very high78 Ų7871.6 Ų71.655%0.54536%0.356SS..Hα-helixtrans-61.4-33.7-175.661.40000113.3G81G81-S83 VanDerWaalsContact C-N 3.31Å; G81-S83 PolarHBondContact O-N 2.9Å
84F95.6Very high97.7Very high117 Ų11768.1 Ų68.151%0.51335%0.345SS..Hα-helixtrans-110.8-0.9-17660.6-97.4000114.5V80 G81 E82 R88V80-F84 VanDerWaalsContact O-CE1 3.22Å; V80-F84 WeakPolarHBondContact O-CE1 3.45Å; G81-F84 PolarHBondContact O-N 2.89Å; G81-F84 VanDerWaalsContact O-N 3.16Å; E82-F84 VanDerWaalsContact C-N 3.28Å; E82-F84 PolarHBondContact O-N 2.93Å; F84-R88 WeakPolarHBondContact O-CB 3.32Å; F84-R88 WeakPolarHBondContact O-CD 3.28Å
85T96.8Very high97.7Very high36 Ų3670.6 Ų70.622%0.22136%0.36CS..Hα-helixtrans-117.1-62.117658.40000112.5G81 E82 Y118 W148G81-T85 VanDerWaalsContact C-OG1 3.31Å; G81-T85 WeakPolarHBondContact O-CB 3.48Å; G81-T85 PolarHBondContact O-N 2.94Å; G81-T85 PolarHBondContact O-OG1 3.07Å; E82-T85 PolarHBondContact O-N 2.79Å; T85-Y118 VanDerWaalsContact O-CE1 3.31Å; T85-Y118 WeakPolarHBondContact O-CE1 3.22Å; T85-Y118 PolarHBondContact O-OH 2.79Å; T85-Y118 VanDerWaalsContact O-OH 3.04Å; T85-W148 HydrophobicContact CG2-CH2 3.97Å; T85-W148 HydrophobicContact CG2-CZ3 4Å
86V96.5Very high97.5Very high61 Ų6168.4 Ų68.437%0.3735%0.354SS..THydrogen-bonded Turntrans-77.1-45.7-175.2176.50000111Y78 E82 R88 R89Y78-V86 HydrophobicContact CD2-CG2 4.49Å; Y78-V86 HydrophobicContact CE2-CG2 3.69Å; E82-V86 HydrophobicContact CG-CB 4.14Å; E82-V86 PolarHBondContact O-N 2.67Å; E82-V86 VanDerWaalsContact O-N 3.07Å; V86-R88 VanDerWaalsContact C-N 3.31Å; V86-R89 PolarHBondContact O-NH1 2.97Å
87Q96.8Very high97.2Very high110 Ų11067.7 Ų67.751%0.51435%0.348SS..SBendtrans-84.3-8.5-178.9-64.4179.2-0.500112.8E82 R89E82-Q87 HydrophobicContact CG-CG 4.05Å; E82-Q87 PolarHBondContact O-N 3.46Å; Q87-R89 PolarHBondContact O-N 3.21Å
88R97.8Very high96.8Very high89 Ų8966.9 Ų66.934%0.33635%0.346SS..  trans-57130.4178-179.7-178.4177.587.2-1.2110.5F84 V86 V90 Y118F84-R88 WeakPolarHBondContact O-CB 3.32Å; F84-R88 WeakPolarHBondContact O-CD 3.28Å; V86-R88 VanDerWaalsContact C-N 3.31Å; R88-V90 HydrophobicContact CG-CG2 4.35Å; R88-Y118 HydrophobicContact CB-CD1 3.91Å; R88-Y118 HydrophobicContact CB-CE1 3.78Å; R88-Y118 HydrophobicContact CG-CD1 3.72Å; R88-Y118 HydrophobicContact CG-CE1 4.04Å; R88-Y118 HydrophobicContact CG-CG 4.46Å; R88-Y118 WeakPolarHBondContact O-CD1 3.41Å
89R98.2Very high96.1Very high112 Ų11267.4 Ų67.442%0.42336%0.355SS..  trans-133.2126175.3-65.1-60.4177.7-91.7-2.1109.1V86 Q87 Y118V86-R89 PolarHBondContact O-NH1 2.97Å; Q87-R89 PolarHBondContact O-N 3.21Å; R89-Y118 CarbonylContact C-O 3.46Å; R89-Y118 WeakPolarHBondContact CA-O 3.35Å
90V98.4Very high94.6Very high41 Ų4174.9 Ų74.925%0.24837%0.374CS..BIsolated β-bridgetrans-126.3130.1174.5-171.30000108.4R88 G116 F117 Y118 H172 S174R88-V90 HydrophobicContact CG-CG2 4.35Å; V90-G116 WeakPolarHBondContact CG1-O 3.44Å; V90-F117 WeakPolarHBondContact O-CA 3.22Å; V90-Y118 PolarHBondContact N-O 2.9Å; V90-Y118 PolarHBondContact O-N 2.92Å; V90-H172 PolarHBondContact O-CE1 3.16Å; V90-H172 VanDerWaalsContact O-CE1 3.25Å; V90-S174 PolarHBondContact O-OG 3.28Å
91H98.2Very high92.5Very high117 Ų11772.7 Ų72.754%0.54236%0.36SS..PPolyproline II helixtrans-72.2137-174.1-73.961.1000111.9S174 V175H91-S174 WeakPolarHBondContact CA-OG 3.39Å; H91-S174 PolarHBondContact CE1-O 3.37Å; H91-S174 PolarHBondContact NE2-O 3.28Å; H91-S174 VanDerWaalsContact NE2-O 3.15Å; H91-V175 WeakPolarHBondContact CD2-CG1 3.31Å
92P98.6Very high90.3Very high9 Ų979 Ų796%0.05839%0.388CS..PPolyproline II helixtrans-69.3138.2172.320.9-24.6000111.7V94 V114 F117 V170 H172 L179P92-V94 HydrophobicContact CB-CG2 4.41Å; P92-V114 HydrophobicContact CB-CG1 3.54Å; P92-F117 HydrophobicContact CB-CB 3.77Å; P92-F117 HydrophobicContact CB-CD1 4.12Å; P92-F117 HydrophobicContact CB-CG 4.23Å; P92-F117 HydrophobicContact CG-CB 4.31Å; P92-V170 HydrophobicContact CG-CG1 4.11Å; P92-H172 HydrophobicContact CG-CB 4.09Å; P92-L179 HydrophobicContact CG-CD1 3.81Å
93K98.5Very high88.1Confident142 Ų14282.3 Ų82.362%0.61742%0.415SS*.EExtended strand (participates in β ladder)trans-89.9118.4161-176.2179.5179.5-178.80108.7V114 S115K93-V114 WeakPolarHBondContact O-CA 3.45Å; K93-S115 PolarHBondContact N-O 3.33Å; K93-S115 PolarHBondContact O-N 2.82Å; K93-S115 PolarHBondContact O-OG 2.82Å
94V98.6Very high85.9Confident21 Ų2185.7 Ų85.713%0.12743%0.426CS..EExtended strand (participates in β ladder)trans-106.5130.6-178-171.60000109.6P92 S113 V114 V170 L179 V181P92-V94 HydrophobicContact CB-CG2 4.41Å; V94-S113 WeakPolarHBondContact CA-O 3.31Å; V94-V114 HydrophobicContact CG1-CG2 4.45Å; V94-V114 HydrophobicContact CG2-CG1 4.34Å; V94-V170 HydrophobicContact CG1-CG2 4.01Å; V94-V170 HydrophobicContact CG2-CB 4.14Å; V94-V170 HydrophobicContact CG2-CG1 4.5Å; V94-V170 HydrophobicContact CG2-CG2 3.71Å; V94-L179 HydrophobicContact CG2-CB 4.33Å; V94-L179 HydrophobicContact CG2-CD1 3.94Å; V94-V181 HydrophobicContact CB-CG2 3.8Å; V94-V181 HydrophobicContact CG1-CB 4.17Å; V94-V181 HydrophobicContact CG1-CG2 3.6Å
95T97.6Very high83.7Confident53 Ų5385.7 Ų85.733%0.32543%0.427SS..EExtended strand (participates in β ladder)trans-138.5137.5175.749.40000109.7C112 S113T95-C112 WeakPolarHBondContact O-CA 3.47Å; T95-S113 PolarHBondContact N-O 3.4Å; T95-S113 PolarHBondContact O-N 2.57Å; T95-S113 WeakPolarHBondContact OG1-CB 3.3Å; T95-S113 PolarHBondContact OG1-O 2.82Å
96V96.1Very high81.6Confident25 Ų2591.6 Ų91.615%0.15245%0.452CS..EExtended strand (participates in β ladder)trans-118.2129.2177.4177.90000109.8V111 C112 W126 C168 V181 W183V96-V111 VanDerWaalsContact CA-O 3.29Å; V96-V111 WeakPolarHBondContact CA-O 3.41Å; V96-C112 HydrophobicContact CG2-CB 4.28Å; V96-W126 HydrophobicContact CG1-CH2 3.61Å; V96-W126 HydrophobicContact CG1-CZ3 4.23Å; V96-W126 HydrophobicContact CG2-CH2 4.24Å; V96-C168 HydrophobicContact CG2-CB 3.57Å; V96-V181 HydrophobicContact CB-CG1 4Å; V96-V181 HydrophobicContact CG2-CB 3.91Å; V96-V181 HydrophobicContact CG2-CG1 3.72Å; V96-W183 HydrophobicContact CB-CB 4.33Å; V96-W183 HydrophobicContact CG1-CB 3.53Å; V96-W183 HydrophobicContact CG1-CG 4.07Å
97Y91.4Very high79.7Confident97 Ų9793.3 Ų93.338%0.3846%0.456SS..EExtended strand (participates in β ladder)trans-152.5151.5178.557.6-89.1000111.6V111Y97-V111 HydrophobicContact CD2-CB 4.21Å; Y97-V111 HydrophobicContact CD2-CG2 4.49Å; Y97-V111 HydrophobicContact CE1-CB 4.34Å; Y97-V111 HydrophobicContact CE1-CG1 4.25Å; Y97-V111 HydrophobicContact CE2-CB 3.83Å; Y97-V111 HydrophobicContact CE2-CG1 4.16Å; Y97-V111 HydrophobicContact CE2-CG2 4.05Å; Y97-V111 PolarHBondContact N-O 3.1Å; Y97-V111 PolarHBondContact O-N 2.78Å
98P89.9Confident78.5Confident56 Ų5691.3 Ų91.336%0.36445%0.449SS..EExtended strand (participates in β ladder)trans-74.9135.6170.331.3-32000110.1L109 L110 W183P98-L109 CarbonylContact C-O 3.51Å; P98-L109 WeakPolarHBondContact CA-O 3.47Å; P98-L110 HydrophobicContact CB-CD2 4.09Å; P98-W183 HydrophobicContact CB-CZ2 4.47Å; P98-W183 HydrophobicContact CG-CZ2 4.33Å
99S82.8Confident78Confident46 Ų4689.3 Ų89.332%0.32245%0.445SS..EExtended strand (participates in β ladder)trans-74.6135.4165.8-1720000109.2T101 L109S99-T101 PolarHBondContact O-N 3.03Å; S99-T101 VanDerWaalsContact O-N 3.12Å; S99-L109 PolarHBondContact N-O 2.68Å
100K66.3Low77.8Confident207 Ų20784 Ų8490%0.943%0.425SS*.  trans-7892.4172-68.8-175179.5-177.20108.7
101T53.8Low77.6Confident36 Ų3682.4 Ų82.422%0.22142%0.415CS..  trans-77.8149.5162.338.40000109.2S99 H107S99-T101 PolarHBondContact O-N 3.03Å; S99-T101 VanDerWaalsContact O-N 3.12Å; T101-H107 PolarHBondContact OG1-O 3.45Å
102Q50.1Low77.6Confident142 Ų14276.9 Ų76.966%0.66439%0.389SS*.  trans-53.5151.1-178-74.9172.50.400110.9L104 Q105Q102-L104 PolarHBondContact O-N 3.36Å; Q102-Q105 PolarHBondContact O-N 3.35Å
103P51.3Low77.6Confident133 Ų13377.2 Ų77.286%0.86439%0.392SS*.THydrogen-bonded Turntrans-52.2-16.8-175.6-25.131.2000116.1
104L50.1Low77.6Confident150 Ų15070.5 Ų70.579%0.78536%0.363SS*.THydrogen-bonded Turntrans-92.9-10.4-176.6-73.2153000114.2Q102Q102-L104 PolarHBondContact O-N 3.36Å
105Q49.5Very low77.6Confident116 Ų11671 Ų7154%0.54237%0.367SS..  trans-99.2107.4176.7-77.5-179.2-25.400109.5Q102 H107Q102-Q105 PolarHBondContact O-N 3.35Å; Q105-H107 PolarHBondContact O-N 2.92Å
106H52.8Low77.6Confident160 Ų16069.7 Ų69.774%0.74136%0.364SS*.  trans-64.22.2177.7-67.1-59.7000114.8V159H106-V159 VanDerWaalsContact O-CG2 3.23Å; H106-V159 WeakPolarHBondContact O-CG2 3.14Å
107H56.1Low77.8Confident97 Ų9768.5 Ų68.545%0.44936%0.357SS..  trans-100.5116.6179-60.1-71.9000109.8T101 Q105 E157T101-H107 PolarHBondContact OG1-O 3.45Å; Q105-H107 PolarHBondContact O-N 2.92Å; H107-E157 HydrophobicContact CB-CG 4.09Å; H107-E157 IonicContact CD2-OE1 3.74Å; H107-E157 IonicContact CE1-OE1 3.93Å; H107-E157 IonicContact CG-OE1 3.3Å; H107-E157 VanDerWaalsContact CG-OE1 3.3Å; H107-E157 IonicContact ND1-OE1 3.45Å; H107-E157 PolarHBondContact ND1-OE1 3.39Å
108N73.2Confident78.1Confident69 Ų6965.7 Ų65.737%0.36935%0.346SS..EExtended strand (participates in β ladder)trans-90.6121.4171.2-80.5-39.9000108.3T158 P160N108-T158 CarbonylContact C-O 3.59Å; N108-T158 WeakPolarHBondContact CA-O 3.42Å; N108-T158 WeakPolarHBondContact CB-O 3.49Å; N108-T158 PolarHBondContact N-O 2.97Å; N108-T158 PolarHBondContact O-N 3.05Å; N108-P160 HydrophobicContact CB-CG 4.27Å
109L86.8Confident78.5Confident47 Ų4764.3 Ų64.325%0.24634%0.337CS..EExtended strand (participates in β ladder)trans-89.7112.7176.7-117.8129.2000108.7P98 S99 M155P98-L109 CarbonylContact C-O 3.51Å; P98-L109 WeakPolarHBondContact CA-O 3.47Å; S99-L109 PolarHBondContact N-O 2.68Å; L109-M155 HydrophobicContact CD2-CB 3.49Å; L109-M155 VanDerWaalsContact CD2-CB 3.49Å; L109-M155 HydrophobicContact CD2-CG 3.65Å; L109-M155 HydrophobicContact CD2-SD 3.7Å
110L92.9Very high79.2Confident0 Ų063 Ų630%033%0.33CS..EExtended strand (participates in β ladder)trans-85.4124.9168.8-72.5177.2000109P98 W126 M155 L156 T158 P160 Y166 W183P98-L110 HydrophobicContact CB-CD2 4.09Å; L110-W126 HydrophobicContact CB-CH2 3.88Å; L110-W126 HydrophobicContact CB-CZ2 4.14Å; L110-M155 CarbonylContact O-C 3.58Å; L110-M155 VanDerWaalsContact O-CA 3.3Å; L110-M155 WeakPolarHBondContact O-CA 3.14Å; L110-L156 HydrophobicContact CB-CB 4.44Å; L110-L156 PolarHBondContact N-O 3.27Å; L110-L156 PolarHBondContact O-N 3.02Å; L110-T158 HydrophobicContact CD1-CG2 3.95Å; L110-T158 HydrophobicContact CG-CG2 4.22Å; L110-P160 HydrophobicContact CD1-CG 4.47Å; L110-Y166 HydrophobicContact CD1-CD1 3.7Å; L110-Y166 HydrophobicContact CD1-CD2 3.79Å; L110-Y166 HydrophobicContact CD1-CE1 4.09Å; L110-Y166 HydrophobicContact CD1-CE2 4.19Å; L110-Y166 HydrophobicContact CD1-CG 3.5Å; L110-Y166 VanDerWaalsContact CD1-CG 3.5Å; L110-W183 HydrophobicContact CD1-CD2 4.42Å; L110-W183 HydrophobicContact CD1-CE3 3.72Å; L110-W183 HydrophobicContact CD1-CZ3 3.9Å; L110-W183 HydrophobicContact CD2-CD2 3.64Å; L110-W183 HydrophobicContact CD2-CE3 3.67Å; L110-W183 HydrophobicContact CD2-CG 4.27Å; L110-W183 HydrophobicContact CD2-CH2 3.97Å; L110-W183 HydrophobicContact CD2-CZ2 3.95Å; L110-W183 HydrophobicContact CD2-CZ3 3.84Å; L110-W183 HydrophobicContact CG-CE3 4.37Å; L110-W183 HydrophobicContact CG-CZ3 4.44Å
111V95.8Very high80.7Confident8 Ų857.2 Ų57.25%0.04832%0.317CS..EExtended strand (participates in β ladder)trans-108.2122.6-176.4-173.10000108.9V96 Y97 L153 M155V96-V111 VanDerWaalsContact CA-O 3.29Å; V96-V111 WeakPolarHBondContact CA-O 3.41Å; Y97-V111 HydrophobicContact CD2-CB 4.21Å; Y97-V111 HydrophobicContact CD2-CG2 4.49Å; Y97-V111 HydrophobicContact CE1-CB 4.34Å; Y97-V111 HydrophobicContact CE1-CG1 4.25Å; Y97-V111 HydrophobicContact CE2-CB 3.83Å; Y97-V111 HydrophobicContact CE2-CG1 4.16Å; Y97-V111 HydrophobicContact CE2-CG2 4.05Å; Y97-V111 PolarHBondContact N-O 3.1Å; Y97-V111 PolarHBondContact O-N 2.78Å; V111-L153 HydrophobicContact CG1-CB 4.41Å; V111-L153 HydrophobicContact CG1-CD2 4.27Å; V111-M155 HydrophobicContact CG1-CG 4.29Å; V111-M155 HydrophobicContact CG2-CG 4.23Å
112C98.1Very high82.8Confident0 Ų057.5 Ų57.50%032%0.316CS..EExtended strand (participates in β ladder)trans-98.3104.7163.5-174.60000108.8T95 V96 W126 V154 C168T95-C112 WeakPolarHBondContact O-CA 3.47Å; V96-C112 HydrophobicContact CG2-CB 4.28Å; C112-W126 HydrophobicContact CB-CH2 4.2Å; C112-W126 HydrophobicContact CB-CZ2 3.56Å; C112-V154 WeakPolarHBondContact CB-O 3.45Å; C112-V154 PolarHBondContact N-O 3.39Å; C112-V154 PolarHBondContact O-N 3.13Å; C112-C168 HydrophobicContact CB-CB 3.6Å; C112-C168 WeakPolarHBondContact CB-SG 3.15Å; C112-C168 WeakPolarHBondContact SG-CB 3.33Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 2.93Å
113S98.3Very high85.1Confident17 Ų1755 Ų5512%0.11930%0.304CS..EExtended strand (participates in β ladder)trans-92.6116.3176.8174.30000109.8V94 T95 L153V94-S113 WeakPolarHBondContact CA-O 3.31Å; T95-S113 PolarHBondContact N-O 3.4Å; T95-S113 PolarHBondContact O-N 2.57Å; T95-S113 WeakPolarHBondContact OG1-CB 3.3Å; T95-S113 PolarHBondContact OG1-O 2.82Å; S113-L153 WeakPolarHBondContact OG-CD2 3.48Å
114V98.7Very high87.4Confident0 Ų050 Ų500%027%0.271CS..EExtended strand (participates in β ladder)trans-115.7117.9179.9-169.70000108.2P92 K93 V94 F117 I122 V124 Q151 T152 V170P92-V114 HydrophobicContact CB-CG1 3.54Å; K93-V114 WeakPolarHBondContact O-CA 3.45Å; V94-V114 HydrophobicContact CG1-CG2 4.45Å; V94-V114 HydrophobicContact CG2-CG1 4.34Å; V114-F117 HydrophobicContact CB-CE1 4.35Å; V114-F117 HydrophobicContact CG1-CD1 3.91Å; V114-F117 HydrophobicContact CG1-CE1 3.9Å; V114-I122 HydrophobicContact CG1-CD1 3.58Å; V114-V124 HydrophobicContact CG2-CG1 4.29Å; V114-V124 HydrophobicContact CG2-CG2 4.05Å; V114-Q151 CarbonylContact O-C 3.57Å; V114-Q151 VanDerWaalsContact O-CA 3.26Å; V114-Q151 WeakPolarHBondContact O-CA 3.5Å; V114-T152 HydrophobicContact CB-CG2 4.04Å; V114-T152 PolarHBondContact N-O 3.43Å; V114-T152 PolarHBondContact O-N 3.38Å; V114-V170 HydrophobicContact CG1-CG1 4.06Å; V114-V170 HydrophobicContact CG1-CG2 4.39Å; V114-V170 HydrophobicContact CG2-CG2 3.75Å
115S98.4Very high89.7Confident31 Ų3145.5 Ų45.522%0.21724%0.244CC..EExtended strand (participates in β ladder)trans-141.1156.2-166.859.30000113.2K93 F117K93-S115 PolarHBondContact N-O 3.33Å; K93-S115 PolarHBondContact O-N 2.82Å; K93-S115 PolarHBondContact O-OG 2.82Å; S115-F117 VanDerWaalsContact C-N 3.35Å; S115-F117 PolarHBondContact O-N 2.96Å
116G98.2Very high92Very high26 Ų2640.1 Ų40.127%0.26822%0.219SC..EExtended strand (participates in β ladder)trans7518.9170.700000114.7V90 F150V90-G116 WeakPolarHBondContact CG1-O 3.44Å; G116-F150 PolarHBondContact N-O 2.91Å
117F98.7Very high94.2Very high0 Ų034.2 Ų34.20%019%0.191CC..EExtended strand (participates in β ladder)trans-98.9159.2-175.362.4-88.8000113.3V90 P92 V114 S115 P119 I122 L142 T149 F150 T152 H172V90-F117 WeakPolarHBondContact O-CA 3.22Å; P92-F117 HydrophobicContact CB-CB 3.77Å; P92-F117 HydrophobicContact CB-CD1 4.12Å; P92-F117 HydrophobicContact CB-CG 4.23Å; P92-F117 HydrophobicContact CG-CB 4.31Å; V114-F117 HydrophobicContact CB-CE1 4.35Å; V114-F117 HydrophobicContact CG1-CD1 3.91Å; V114-F117 HydrophobicContact CG1-CE1 3.9Å; S115-F117 VanDerWaalsContact C-N 3.35Å; S115-F117 PolarHBondContact O-N 2.96Å; F117-P119 WeakPolarHBondContact CD2-O 3.42Å; F117-I122 HydrophobicContact CD1-CD1 3.95Å; F117-I122 HydrophobicContact CD2-CB 4.48Å; F117-I122 HydrophobicContact CD2-CD1 3.86Å; F117-I122 HydrophobicContact CE1-CD1 3.73Å; F117-I122 HydrophobicContact CE2-CB 3.87Å; F117-I122 HydrophobicContact CE2-CD1 3.65Å; F117-I122 HydrophobicContact CE2-CG1 4.37Å; F117-I122 HydrophobicContact CE2-CG2 3.83Å; F117-I122 HydrophobicContact CG-CD1 4.01Å; F117-I122 HydrophobicContact CZ-CB 4.25Å; F117-I122 HydrophobicContact CZ-CD1 3.59Å; F117-I122 HydrophobicContact CZ-CG2 3.83Å; F117-L142 HydrophobicContact CE2-CD1 3.85Å; F117-L142 HydrophobicContact CZ-CD1 3.72Å; F117-T149 CarbonylContact O-C 3.47Å; F117-T149 WeakPolarHBondContact O-CA 3.42Å; F117-F150 WeakPolarHBondContact CD1-O 3.48Å; F117-F150 HydrophobicContact CD2-CB 4.06Å; F117-F150 HydrophobicContact CE1-CB 4.29Å; F117-F150 HydrophobicContact CE2-CB 3.65Å; F117-F150 HydrophobicContact CZ-CB 3.77Å; F117-F150 PolarHBondContact N-O 3.33Å; F117-F150 PolarHBondContact O-N 3.38Å; F117-T152 HydrophobicContact CE1-CG2 4.3Å; F117-T152 HydrophobicContact CZ-CG2 4.23Å; F117-H172 AromaticContact CD2-CD2 3.84Å; F117-H172 AromaticContact CD2-NE2 3.67Å
118Y98.6Very high96.1Very high38 Ų3832.8 Ų32.815%0.14918%0.182CC..BIsolated β-bridgetrans-156.4138.5172.4-176.1-79.9000109.5T85 R88 R89 V90 W148 F150 H172T85-Y118 VanDerWaalsContact O-CE1 3.31Å; T85-Y118 WeakPolarHBondContact O-CE1 3.22Å; T85-Y118 PolarHBondContact O-OH 2.79Å; T85-Y118 VanDerWaalsContact O-OH 3.04Å; R88-Y118 HydrophobicContact CB-CD1 3.91Å; R88-Y118 HydrophobicContact CB-CE1 3.78Å; R88-Y118 HydrophobicContact CG-CD1 3.72Å; R88-Y118 HydrophobicContact CG-CE1 4.04Å; R88-Y118 HydrophobicContact CG-CG 4.46Å; R88-Y118 WeakPolarHBondContact O-CD1 3.41Å; R89-Y118 CarbonylContact C-O 3.46Å; R89-Y118 WeakPolarHBondContact CA-O 3.35Å; V90-Y118 PolarHBondContact N-O 2.9Å; V90-Y118 PolarHBondContact O-N 2.92Å; Y118-W148 WeakPolarHBondContact CD2-O 3.27Å; Y118-W148 HydrophobicContact CE2-CE3 4.2Å; Y118-F150 HydrophobicContact CD2-CD2 4.06Å; Y118-F150 AromaticContact CD2-CE2 3.59Å; Y118-F150 HydrophobicContact CD2-CE2 3.59Å; Y118-F150 AromaticContact CE2-CE2 3.92Å; Y118-F150 HydrophobicContact CE2-CE2 3.92Å; Y118-H172 PolarHBondContact O-CE1 3.29Å
119P98.3Very high97.1Very high28 Ų2834 Ų3418%0.18219%0.188CC..SBendcis-74.2-179.34.433.2-38.8000113.3F117 S121 H172 P173F117-P119 WeakPolarHBondContact CD2-O 3.42Å; P119-S121 VanDerWaalsContact C-N 3.27Å; P119-S121 PolarHBondContact O-N 2.97Å; P119-H172 PolarHBondContact O-NE2 2.9Å; P119-P173 HydrophobicContact CG-CG 4.43Å
120G97.8Very high97.5Very high17 Ų1734.7 Ų34.718%0.17521%0.207CC..SBendtrans-71.9-15.6-178.200000115.4I122 L142 F150G120-I122 PolarHBondContact O-N 2.88Å; G120-L142 WeakPolarHBondContact O-CD1 3.31Å; G120-F150 VanDerWaalsContact N-CE2 3.33Å
121S97.4Very high97.7Very high87 Ų8742.1 Ų42.161%0.60824%0.242SC*.  trans-70115.6178.5-1740000110.3P119 H172 P173P119-S121 VanDerWaalsContact C-N 3.27Å; P119-S121 PolarHBondContact O-N 2.97Å; S121-H172 PolarHBondContact O-CD2 2.96Å; S121-H172 VanDerWaalsContact O-CD2 3.27Å; S121-P173 VanDerWaalsContact O-CD 3.31Å; S121-P173 WeakPolarHBondContact O-CD 3.33Å
122I98.4Very high97.8Very high42 Ų4245.9 Ų45.922%0.21526%0.259CS..  trans-149.4148.2-175.8-164.9164.9000110.4V114 F117 G120 V124 T152 V170 E171 H172V114-I122 HydrophobicContact CG1-CD1 3.58Å; F117-I122 HydrophobicContact CD1-CD1 3.95Å; F117-I122 HydrophobicContact CD2-CB 4.48Å; F117-I122 HydrophobicContact CD2-CD1 3.86Å; F117-I122 HydrophobicContact CE1-CD1 3.73Å; F117-I122 HydrophobicContact CE2-CB 3.87Å; F117-I122 HydrophobicContact CE2-CD1 3.65Å; F117-I122 HydrophobicContact CE2-CG1 4.37Å; F117-I122 HydrophobicContact CE2-CG2 3.83Å; F117-I122 HydrophobicContact CG-CD1 4.01Å; F117-I122 HydrophobicContact CZ-CB 4.25Å; F117-I122 HydrophobicContact CZ-CD1 3.59Å; F117-I122 HydrophobicContact CZ-CG2 3.83Å; G120-I122 PolarHBondContact O-N 2.88Å; I122-V124 HydrophobicContact CD1-CG2 4.27Å; I122-V124 HydrophobicContact CG1-CG2 4.12Å; I122-T152 HydrophobicContact CG2-CG2 4.45Å; I122-V170 HydrophobicContact CD1-CG1 3.72Å; I122-V170 HydrophobicContact CG1-CG1 3.96Å; I122-E171 WeakPolarHBondContact CG1-O 3.3Å; I122-H172 HydrophobicContact CG1-CB 4.27Å
123E98.4Very high97.7Very high89 Ų8948.1 Ų48.142%0.41627%0.269SS..EExtended strand (participates in β ladder)trans-121130.5169.6-173.7176.4163.600109.5R125 V170 E171E123-R125 HydrophobicContact CG-CG 4.3Å; E123-R125 WeakPolarHBondContact OE1-CD 3.48Å; E123-R125 IonicContact OE1-CZ 3.97Å; E123-R125 IonicContact OE1-NE 3.62Å; E123-R125 IonicContact OE1-NH1 2.93Å; E123-R125 PolarHBondContact OE1-NH1 2.03Å; E123-V170 CarbonylContact O-C 3.51Å; E123-V170 WeakPolarHBondContact O-CA 3.09Å; E123-E171 HydrophobicContact CB-CB 4.25Å; E123-E171 PolarHBondContact N-O 2.63Å; E123-E171 PolarHBondContact O-N 2.66Å
124V98.6Very high97.6Very high27 Ų2754.2 Ų54.216%0.16429%0.294CS..EExtended strand (participates in β ladder)trans-131.1121.8-178.8-176.80000108.5V114 I122 T152 V154 Q169 V170V114-V124 HydrophobicContact CG2-CG1 4.29Å; V114-V124 HydrophobicContact CG2-CG2 4.05Å; I122-V124 HydrophobicContact CD1-CG2 4.27Å; I122-V124 HydrophobicContact CG1-CG2 4.12Å; V124-T152 HydrophobicContact CG2-CG2 4.29Å; V124-V154 HydrophobicContact CB-CB 4.38Å; V124-V154 HydrophobicContact CB-CG2 3.73Å; V124-V154 HydrophobicContact CG1-CB 3.77Å; V124-V154 HydrophobicContact CG1-CG1 4.26Å; V124-V154 HydrophobicContact CG1-CG2 3.64Å; V124-V154 HydrophobicContact CG2-CG2 4.28Å; V124-Q169 CarbonylContact C-O 3.53Å; V124-Q169 WeakPolarHBondContact CA-O 3.39Å; V124-V170 HydrophobicContact CG1-CG2 4.18Å; V124-V170 HydrophobicContact CG2-CG1 4.37Å; V124-V170 HydrophobicContact CG2-CG2 4.2Å
125R98.6Very high97.5Very high57 Ų5759.6 Ų59.622%0.21533%0.327CS..EExtended strand (participates in β ladder)trans-124.9146.1-176.5-66.4-175.3-64.8-136.57.1111.2E123 F127 E132 Q169 E171E123-R125 HydrophobicContact CG-CG 4.3Å; E123-R125 WeakPolarHBondContact OE1-CD 3.48Å; E123-R125 IonicContact OE1-CZ 3.97Å; E123-R125 IonicContact OE1-NE 3.62Å; E123-R125 IonicContact OE1-NH1 2.93Å; E123-R125 PolarHBondContact OE1-NH1 2.03Å; R125-F127 HydrophobicContact CB-CD2 4.45Å; R125-F127 HydrophobicContact CB-CE2 3.75Å; R125-F127 HydrophobicContact CB-CZ 4.47Å; R125-E132 VanDerWaalsContact CD-OE1 3.31Å; R125-E132 WeakPolarHBondContact CD-OE1 3.4Å; R125-Q169 PolarHBondContact N-O 3.46Å; R125-Q169 PolarHBondContact O-N 2.83Å; R125-E171 IonicContact CZ-OE1 3.26Å; R125-E171 IonicContact NH1-OE1 3.66Å; R125-E171 IonicContact NH2-OE1 3.1Å; R125-E171 PolarHBondContact NH2-OE1 3.04Å
126W98.4Very high97.1Very high2 Ų259.5 Ų59.51%0.00833%0.33CS..EExtended strand (participates in β ladder)trans-99.5142.5170.7-83.7107.8000110.5V96 L110 C112 E132 E133 V137 V154 L156 T167 C168V96-W126 HydrophobicContact CG1-CH2 3.61Å; V96-W126 HydrophobicContact CG1-CZ3 4.23Å; V96-W126 HydrophobicContact CG2-CH2 4.24Å; L110-W126 HydrophobicContact CB-CH2 3.88Å; L110-W126 HydrophobicContact CB-CZ2 4.14Å; C112-W126 HydrophobicContact CB-CH2 4.2Å; C112-W126 HydrophobicContact CB-CZ2 3.56Å; W126-E132 CarbonylContact O-C 3.55Å; W126-E132 WeakPolarHBondContact O-CA 3.46Å; W126-E133 HydrophobicContact CB-CB 4.48Å; W126-E133 PolarHBondContact O-N 2.85Å; W126-V137 HydrophobicContact CB-CG2 4.25Å; W126-V137 HydrophobicContact CG-CG2 4.45Å; W126-V154 PolarHBondContact NE1-O 2.93Å; W126-L156 HydrophobicContact CB-CD2 4.42Å; W126-L156 HydrophobicContact CD2-CB 4.05Å; W126-L156 HydrophobicContact CD2-CD2 4.23Å; W126-L156 HydrophobicContact CE3-CD2 4.33Å; W126-L156 HydrophobicContact CG-CB 4.07Å; W126-L156 HydrophobicContact CG-CD2 4.3Å; W126-L156 HydrophobicContact CZ2-CB 4.38Å; W126-T167 CarbonylContact C-O 3.56Å; W126-C168 HydrophobicContact CE3-CB 4.34Å; W126-C168 HydrophobicContact CH2-CB 4.3Å; W126-C168 HydrophobicContact CZ3-CB 4.16Å
127F98.2Very high97.1Very high37 Ų3760.7 Ų60.716%0.16233%0.332CS..EExtended strand (participates in β ladder)trans-128.2142.2170.5-64.8-104.2000109.5R125 Q131 E132 Y166 T167 Q169R125-F127 HydrophobicContact CB-CD2 4.45Å; R125-F127 HydrophobicContact CB-CE2 3.75Å; R125-F127 HydrophobicContact CB-CZ 4.47Å; F127-Q131 CarbonylContact C-O 3.49Å; F127-Q131 WeakPolarHBondContact CA-O 3.31Å; F127-E132 HydrophobicContact CD1-CB 4.06Å; F127-E132 HydrophobicContact CE1-CB 3.8Å; F127-E132 HydrophobicContact CE1-CG 4.32Å; F127-E132 HydrophobicContact CZ-CB 4.29Å; F127-E132 HydrophobicContact CZ-CG 4.32Å; F127-Y166 CarbonylContact O-C 3.49Å; F127-Y166 VanDerWaalsContact O-CA 3.3Å; F127-Y166 WeakPolarHBondContact O-CA 3.28Å; F127-T167 PolarHBondContact N-O 3.47Å; F127-T167 PolarHBondContact O-N 2.8Å; F127-Q169 HydrophobicContact CD2-CB 4.13Å; F127-Q169 HydrophobicContact CE2-CB 3.76Å; F127-Q169 HydrophobicContact CE2-CG 4.46Å
128R95.8Very high96.9Very high67 Ų6764.6 Ų64.625%0.25336%0.356SS..EExtended strand (participates in β ladder)trans-119.9119.3171.5-177.4-175.7-176.4169.85.7108.3G130 Q131 E164 Y166R128-G130 PolarHBondContact O-N 3.13Å; R128-G130 VanDerWaalsContact O-N 3.12Å; R128-Q131 PolarHBondContact N-O 3.04Å; R128-Q131 PolarHBondContact O-N 3.37Å; R128-E164 IonicContact CZ-OE1 3.25Å; R128-E164 VanDerWaalsContact CZ-OE1 3.25Å; R128-E164 IonicContact CZ-OE2 3.86Å; R128-E164 IonicContact NE-OE1 3.96Å; R128-E164 PolarHBondContact NE-OE1 3.19Å; R128-E164 IonicContact NE-OE2 3.02Å; R128-E164 VanDerWaalsContact NH2-CD 3.28Å; R128-E164 IonicContact NH2-OE1 2.65Å; R128-E164 PolarHBondContact NH2-OE1 3.43Å; R128-E164 IonicContact NH2-OE2 3.15Å; R128-E164 PolarHBondContact NH2-OE2 3.42Å; R128-E164 VanDerWaalsContact NH2-OE2 3.15Å; R128-Y166 HydrophobicContact CB-CD1 4.32Å; R128-Y166 HydrophobicContact CB-CE1 4.31Å; R128-Y166 HydrophobicContact CG-CD1 4.3Å; R128-Y166 HydrophobicContact CG-CE1 3.93Å
129N94.9Very high96.8Very high93 Ų9365.9 Ų65.950%0.49737%0.37SS..THydrogen-bonded Turntrans49.737.4-177.4-57-32.8000113.1V165N129-V165 PolarHBondContact N-O 2.86Å; N129-V165 PolarHBondContact OD1-N 3.38Å; N129-V165 PolarHBondContact OD1-O 2.78Å
130G94.6Very high96.7Very high63 Ų6367.5 Ų67.565%0.64938%0.38SS*.THydrogen-bonded Turntrans84.7-4.8179.700000115.9R128R128-G130 PolarHBondContact O-N 3.13Å; R128-G130 VanDerWaalsContact O-N 3.12Å
131Q97.3Very high96.7Very high156 Ų15668.4 Ų68.473%0.72939%0.389SS*.EExtended strand (participates in β ladder)trans-99.1134.9173.9-65.7-171.5-18.500110.7F127 R128 E133F127-Q131 CarbonylContact C-O 3.49Å; F127-Q131 WeakPolarHBondContact CA-O 3.31Å; R128-Q131 PolarHBondContact N-O 3.04Å; R128-Q131 PolarHBondContact O-N 3.37Å; Q131-E133 PolarHBondContact O-N 3.45Å
132E97.9Very high96.7Very high87 Ų8768.5 Ų68.541%0.40738%0.382SS..EExtended strand (participates in β ladder)trans-62.3127.2178.1-168.2-172179.600110.1R125 W126 F127 K134R125-E132 VanDerWaalsContact CD-OE1 3.31Å; R125-E132 WeakPolarHBondContact CD-OE1 3.4Å; W126-E132 CarbonylContact O-C 3.55Å; W126-E132 WeakPolarHBondContact O-CA 3.46Å; F127-E132 HydrophobicContact CD1-CB 4.06Å; F127-E132 HydrophobicContact CE1-CB 3.8Å; F127-E132 HydrophobicContact CE1-CG 4.32Å; F127-E132 HydrophobicContact CZ-CB 4.29Å; F127-E132 HydrophobicContact CZ-CG 4.32Å; E132-K134 HydrophobicContact CG-CG 4.48Å; E132-K134 WeakPolarHBondContact OE1-CE 3.48Å; E132-K134 IonicContact OE1-NZ 3.64Å; E132-K134 WeakPolarHBondContact OE2-CE 3.4Å; E132-K134 IonicContact OE2-NZ 2.77Å; E132-K134 PolarHBondContact OE2-NZ 2.8Å
133E96.6Very high96.7Very high46 Ų4669.7 Ų69.722%0.21539%0.388CS..EExtended strand (participates in β ladder)trans-106.1123.6177.4-177.760.5-92.700109.3W126 Q131 T135 V137 L156W126-E133 HydrophobicContact CB-CB 4.48Å; W126-E133 PolarHBondContact O-N 2.85Å; Q131-E133 PolarHBondContact O-N 3.45Å; E133-T135 VanDerWaalsContact OE1-CB 3.27Å; E133-T135 WeakPolarHBondContact OE1-CB 3.44Å; E133-T135 PolarHBondContact OE1-N 3.05Å; E133-T135 PolarHBondContact OE1-OG1 3Å; E133-V137 WeakPolarHBondContact O-CG2 3.43Å; E133-L156 HydrophobicContact CG-CD1 3.65Å; E133-L156 HydrophobicContact CG-CD2 4.39Å
134K96.4Very high96.6Very high146 Ų14671.1 Ų71.164%0.63540%0.395SS*.  trans-114.6-22.5178.4-63.8-177.4-178.4177.60111.7E132 V137E132-K134 HydrophobicContact CG-CG 4.48Å; E132-K134 WeakPolarHBondContact OE1-CE 3.48Å; E132-K134 IonicContact OE1-NZ 3.64Å; E132-K134 WeakPolarHBondContact OE2-CE 3.4Å; E132-K134 IonicContact OE2-NZ 2.77Å; E132-K134 PolarHBondContact OE2-NZ 2.8Å; K134-V137 PolarHBondContact O-N 2.82Å
135T94.9Very high96.6Very high113 Ų11372.7 Ų72.769%0.69340%0.402SS*.THydrogen-bonded Turntrans-75.8131.5-177.6-47.10000109.2E133 V137 L156E133-T135 VanDerWaalsContact OE1-CB 3.27Å; E133-T135 WeakPolarHBondContact OE1-CB 3.44Å; E133-T135 PolarHBondContact OE1-N 3.05Å; E133-T135 PolarHBondContact OE1-OG1 3Å; T135-V137 PolarHBondContact O-N 2.98Å; T135-L156 WeakPolarHBondContact O-CD1 3.43Å
136G91.9Very high96.5Very high29 Ų2972.9 Ų72.930%0.29942%0.422SS..THydrogen-bonded Turntrans72.111.2-178.700000114.2E157G136-E157 PolarHBondContact O-N 3.38Å
137V96.5Very high96.4Very high50 Ų5077.3 Ų77.330%0.30345%0.446SS..EExtended strand (participates in β ladder)trans-83.8127173.3179.30000110.3W126 E133 K134 T135 V154 M155 L156W126-V137 HydrophobicContact CB-CG2 4.25Å; W126-V137 HydrophobicContact CG-CG2 4.45Å; E133-V137 WeakPolarHBondContact O-CG2 3.43Å; K134-V137 PolarHBondContact O-N 2.82Å; T135-V137 PolarHBondContact O-N 2.98Å; V137-V154 HydrophobicContact CG1-CG1 3.59Å; V137-M155 CarbonylContact C-O 3.57Å; V137-M155 VanDerWaalsContact CA-O 3.23Å; V137-M155 WeakPolarHBondContact CA-O 3.4Å; V137-L156 HydrophobicContact CG2-CD1 3.78Å
138V95.7Very high96.4Very high83 Ų8382.2 Ų82.250%0.50346%0.463SS..EExtended strand (participates in β ladder)trans-128.6137.4178.7-176.60000109.4M155V138-M155 HydrophobicContact CB-CB 4.49Å; V138-M155 HydrophobicContact CB-CE 4.39Å; V138-M155 HydrophobicContact CG1-CE 4.15Å; V138-M155 PolarHBondContact N-O 3.39Å; V138-M155 WeakPolarHBondContact O-CB 2.99Å; V138-M155 PolarHBondContact O-N 3.13Å
139S96.3Very high96.5Very high64 Ų6479.8 Ų79.845%0.44846%0.456SS..EExtended strand (participates in β ladder)trans-117.5144.3176.8177.40000110.9G141 L153S139-G141 PolarHBondContact O-N 3.23Å; S139-G141 PolarHBondContact OG-N 2.73Å; S139-L153 WeakPolarHBondContact CA-O 3.37Å
140T96.3Very high96.7Very high63 Ų6376.9 Ų76.939%0.38744%0.439SS..  trans-70.8-8.3168.356.50000113.1L153 M155T140-L153 HydrophobicContact CG2-CB 3.78Å; T140-L153 HydrophobicContact CG2-CD1 4.19Å; T140-L153 HydrophobicContact CG2-CG 4.22Å; T140-L153 PolarHBondContact N-O 2.78Å; T140-L153 PolarHBondContact OG1-N 3.18Å; T140-M155 HydrophobicContact CG2-CE 4.1Å
141G96.8Very high96.9Very high35 Ų3577 Ų7736%0.36142%0.423SS..  trans72-170.6-16200000111.7S139 T152S139-G141 PolarHBondContact O-N 3.23Å; S139-G141 PolarHBondContact OG-N 2.73Å; G141-T152 WeakPolarHBondContact O-CB 3.02Å; G141-T152 PolarHBondContact O-OG1 2.64Å
142L97.7Very high96.9Very high90 Ų9070 Ų7047%0.47139%0.39SS..  trans-86126.1-178.5-17171000110.5F117 G120 F150F117-L142 HydrophobicContact CE2-CD1 3.85Å; F117-L142 HydrophobicContact CZ-CD1 3.72Å; G120-L142 WeakPolarHBondContact O-CD1 3.31Å; L142-F150 HydrophobicContact CD1-CB 3.69Å; L142-F150 HydrophobicContact CD1-CD1 3.82Å; L142-F150 HydrophobicContact CD1-CG 3.95Å; L142-F150 HydrophobicContact CD2-CD1 3.58Å; L142-F150 HydrophobicContact CD2-CE1 3.66Å; L142-F150 HydrophobicContact CD2-CG 4.3Å; L142-F150 HydrophobicContact CD2-CZ 4.49Å; L142-F150 HydrophobicContact CG-CB 4.36Å; L142-F150 HydrophobicContact CG-CD1 3.56Å; L142-F150 HydrophobicContact CG-CE1 4.14Å; L142-F150 HydrophobicContact CG-CG 4.21Å
143I98.2Very high96.9Very high67 Ų6768.1 Ų68.134%0.34438%0.383SS..EExtended strand (participates in β ladder)trans-109.3127.7178-58.6167.5000108.5F150 Q151I143-F150 CarbonylContact O-C 3.5Å; I143-F150 VanDerWaalsContact O-CA 3.26Å; I143-F150 WeakPolarHBondContact O-CA 3.43Å; I143-Q151 HydrophobicContact CB-CG 3.7Å; I143-Q151 WeakPolarHBondContact CB-O 3.46Å; I143-Q151 HydrophobicContact CD1-CG 4.24Å; I143-Q151 HydrophobicContact CG2-CG 3.97Å; I143-Q151 PolarHBondContact N-O 2.95Å; I143-Q151 PolarHBondContact O-N 2.92Å
144H97.5Very high97Very high118 Ų11866.3 Ų66.355%0.54638%0.375SS..EExtended strand (participates in β ladder)trans-93.9122.2176.1-174.4-105.6000110.6F150H144-F150 HydrophobicContact CB-CD1 4.22Å; H144-F150 HydrophobicContact CB-CE1 4.07Å; H144-F150 AromaticContact CD2-CD1 3.99Å; H144-F150 AromaticContact CD2-CE1 3.46Å; H144-F150 VanDerWaalsContact CD2-CE1 3.46Å; H144-F150 WeakPolarHBondContact CD2-CE1 3.4Å; H144-F150 AromaticContact CD2-CZ 3.7Å
145N97.4Very high97Very high60 Ų6061.2 Ų61.232%0.32135%0.354SS..  trans-83.2-13.8-172-65.1-28.2000114D147 T149 Q151N145-D147 VanDerWaalsContact C-N 3.29Å; N145-D147 VanDerWaalsContact CB-OD1 3.25Å; N145-D147 WeakPolarHBondContact CB-OD1 3.27Å; N145-T149 WeakPolarHBondContact CB-O 3.26Å; N145-T149 PolarHBondContact N-O 3.18Å; N145-T149 VanDerWaalsContact N-O 3.09Å; N145-T149 PolarHBondContact ND2-OG1 3.46Å; N145-Q151 WeakPolarHBondContact OD1-CG 3.5Å; N145-Q151 PolarHBondContact OD1-NE2 3.43Å
146G96.7Very high97Very high61 Ų6156 Ų5663%0.62932%0.322SS*.SBendtrans83.20-175.900000114.7
147D97.3Very high97Very high96 Ų9659.1 Ų59.151%0.51333%0.329SS..SBendtrans-115.823.8-179.669.8-8.5000113N145 T149N145-D147 VanDerWaalsContact C-N 3.29Å; N145-D147 VanDerWaalsContact CB-OD1 3.25Å; N145-D147 WeakPolarHBondContact CB-OD1 3.27Å; D147-T149 VanDerWaalsContact C-N 3.26Å; D147-T149 PolarHBondContact O-N 3.45Å; D147-T149 WeakPolarHBondContact OD1-CB 3.19Å; D147-T149 PolarHBondContact OD1-N 3.1Å; D147-T149 PolarHBondContact OD1-OG1 3.19Å
148W97.2Very high96.6Very high139 Ų13957.5 Ų57.553%0.52732%0.319SS..SBendtrans65.622.8-173.2-6274.3000114.7T85 Y118T85-W148 HydrophobicContact CG2-CH2 3.97Å; T85-W148 HydrophobicContact CG2-CZ3 4Å; Y118-W148 WeakPolarHBondContact CD2-O 3.27Å; Y118-W148 HydrophobicContact CE2-CE3 4.2Å
149T98.4Very high96.2Very high17 Ų1757.2 Ų57.210%0.10432%0.317CS..  trans-125161.7169.3740000112F117 N145 D147F117-T149 CarbonylContact O-C 3.47Å; F117-T149 WeakPolarHBondContact O-CA 3.42Å; N145-T149 WeakPolarHBondContact CB-O 3.26Å; N145-T149 PolarHBondContact N-O 3.18Å; N145-T149 VanDerWaalsContact N-O 3.09Å; N145-T149 PolarHBondContact ND2-OG1 3.46Å; D147-T149 VanDerWaalsContact C-N 3.26Å; D147-T149 PolarHBondContact O-N 3.45Å; D147-T149 WeakPolarHBondContact OD1-CB 3.19Å; D147-T149 PolarHBondContact OD1-N 3.1Å; D147-T149 PolarHBondContact OD1-OG1 3.19Å
150F98.7Very high95.6Very high31 Ų3155.5 Ų55.514%0.13631%0.305CS..EExtended strand (participates in β ladder)trans-119.2162.2176.4-63-87.8000111.3G116 F117 Y118 G120 L142 I143 H144G116-F150 PolarHBondContact N-O 2.91Å; F117-F150 WeakPolarHBondContact CD1-O 3.48Å; F117-F150 HydrophobicContact CD2-CB 4.06Å; F117-F150 HydrophobicContact CE1-CB 4.29Å; F117-F150 HydrophobicContact CE2-CB 3.65Å; F117-F150 HydrophobicContact CZ-CB 3.77Å; F117-F150 PolarHBondContact N-O 3.33Å; F117-F150 PolarHBondContact O-N 3.38Å; Y118-F150 HydrophobicContact CD2-CD2 4.06Å; Y118-F150 AromaticContact CD2-CE2 3.59Å; Y118-F150 HydrophobicContact CD2-CE2 3.59Å; Y118-F150 AromaticContact CE2-CE2 3.92Å; Y118-F150 HydrophobicContact CE2-CE2 3.92Å; G120-F150 VanDerWaalsContact N-CE2 3.33Å; L142-F150 HydrophobicContact CD1-CB 3.69Å; L142-F150 HydrophobicContact CD1-CD1 3.82Å; L142-F150 HydrophobicContact CD1-CG 3.95Å; L142-F150 HydrophobicContact CD2-CD1 3.58Å; L142-F150 HydrophobicContact CD2-CE1 3.66Å; L142-F150 HydrophobicContact CD2-CG 4.3Å; L142-F150 HydrophobicContact CD2-CZ 4.49Å; L142-F150 HydrophobicContact CG-CB 4.36Å; L142-F150 HydrophobicContact CG-CD1 3.56Å; L142-F150 HydrophobicContact CG-CE1 4.14Å; L142-F150 HydrophobicContact CG-CG 4.21Å; I143-F150 CarbonylContact O-C 3.5Å; I143-F150 VanDerWaalsContact O-CA 3.26Å; I143-F150 WeakPolarHBondContact O-CA 3.43Å; H144-F150 HydrophobicContact CB-CD1 4.22Å; H144-F150 HydrophobicContact CB-CE1 4.07Å; H144-F150 AromaticContact CD2-CD1 3.99Å; H144-F150 AromaticContact CD2-CE1 3.46Å; H144-F150 VanDerWaalsContact CD2-CE1 3.46Å; H144-F150 WeakPolarHBondContact CD2-CE1 3.4Å; H144-F150 AromaticContact CD2-CZ 3.7Å
151Q98.6Very high95.1Very high67 Ų6760.9 Ų60.931%0.31332%0.318SS..EExtended strand (participates in β ladder)trans-143.7158.7168.565-177.1-3100111.3V114 I143 N145V114-Q151 CarbonylContact O-C 3.57Å; V114-Q151 VanDerWaalsContact O-CA 3.26Å; V114-Q151 WeakPolarHBondContact O-CA 3.5Å; I143-Q151 HydrophobicContact CB-CG 3.7Å; I143-Q151 WeakPolarHBondContact CB-O 3.46Å; I143-Q151 HydrophobicContact CD1-CG 4.24Å; I143-Q151 HydrophobicContact CG2-CG 3.97Å; I143-Q151 PolarHBondContact N-O 2.95Å; I143-Q151 PolarHBondContact O-N 2.92Å; N145-Q151 WeakPolarHBondContact OD1-CG 3.5Å; N145-Q151 PolarHBondContact OD1-NE2 3.43Å
152T98.6Very high94.5Very high7 Ų763.8 Ų63.84%0.04333%0.332CS..EExtended strand (participates in β ladder)trans-153.2146.1172.9-170.50000109.9V114 F117 I122 V124 G141V114-T152 HydrophobicContact CB-CG2 4.04Å; V114-T152 PolarHBondContact N-O 3.43Å; V114-T152 PolarHBondContact O-N 3.38Å; F117-T152 HydrophobicContact CE1-CG2 4.3Å; F117-T152 HydrophobicContact CZ-CG2 4.23Å; I122-T152 HydrophobicContact CG2-CG2 4.45Å; V124-T152 HydrophobicContact CG2-CG2 4.29Å; G141-T152 WeakPolarHBondContact O-CB 3.02Å; G141-T152 PolarHBondContact O-OG1 2.64Å
153L97.9Very high94Very high48 Ų4862.5 Ų62.525%0.25134%0.341SS..EExtended strand (participates in β ladder)trans-111123.4171.3-54.1177.7000108.4V111 S113 S139 T140V111-L153 HydrophobicContact CG1-CB 4.41Å; V111-L153 HydrophobicContact CG1-CD2 4.27Å; S113-L153 WeakPolarHBondContact OG-CD2 3.48Å; S139-L153 WeakPolarHBondContact CA-O 3.37Å; T140-L153 HydrophobicContact CG2-CB 3.78Å; T140-L153 HydrophobicContact CG2-CD1 4.19Å; T140-L153 HydrophobicContact CG2-CG 4.22Å; T140-L153 PolarHBondContact N-O 2.78Å; T140-L153 PolarHBondContact OG1-N 3.18Å
154V98Very high93.7Very high8 Ų860.5 Ų60.55%0.04833%0.331CS..EExtended strand (participates in β ladder)trans-113.2112.5173.1-174.40000108.8C112 V124 W126 V137C112-V154 WeakPolarHBondContact CB-O 3.45Å; C112-V154 PolarHBondContact N-O 3.39Å; C112-V154 PolarHBondContact O-N 3.13Å; V124-V154 HydrophobicContact CB-CB 4.38Å; V124-V154 HydrophobicContact CB-CG2 3.73Å; V124-V154 HydrophobicContact CG1-CB 3.77Å; V124-V154 HydrophobicContact CG1-CG1 4.26Å; V124-V154 HydrophobicContact CG1-CG2 3.64Å; V124-V154 HydrophobicContact CG2-CG2 4.28Å; W126-V154 PolarHBondContact NE1-O 2.93Å; V137-V154 HydrophobicContact CG1-CG1 3.59Å
155M95.9Very high93.5Very high40 Ų4056 Ų5620%0.19731%0.311CS..EExtended strand (participates in β ladder)trans-104.7139.9-169.6-72.5171.4-69.900110L109 L110 V111 V137 V138 T140L109-M155 HydrophobicContact CD2-CB 3.49Å; L109-M155 VanDerWaalsContact CD2-CB 3.49Å; L109-M155 HydrophobicContact CD2-CG 3.65Å; L109-M155 HydrophobicContact CD2-SD 3.7Å; L110-M155 CarbonylContact O-C 3.58Å; L110-M155 VanDerWaalsContact O-CA 3.3Å; L110-M155 WeakPolarHBondContact O-CA 3.14Å; V111-M155 HydrophobicContact CG1-CG 4.29Å; V111-M155 HydrophobicContact CG2-CG 4.23Å; V137-M155 CarbonylContact C-O 3.57Å; V137-M155 VanDerWaalsContact CA-O 3.23Å; V137-M155 WeakPolarHBondContact CA-O 3.4Å; V138-M155 HydrophobicContact CB-CB 4.49Å; V138-M155 HydrophobicContact CB-CE 4.39Å; V138-M155 HydrophobicContact CG1-CE 4.15Å; V138-M155 PolarHBondContact N-O 3.39Å; V138-M155 WeakPolarHBondContact O-CB 2.99Å; V138-M155 PolarHBondContact O-N 3.13Å; T140-M155 HydrophobicContact CG2-CE 4.1Å
156L95.4Very high93.5Very high2 Ų253.1 Ų53.11%0.0130%0.296CS..EExtended strand (participates in β ladder)trans-119.3117.5173.1173.865.2000109.2L110 W126 E133 T135 V137 T158 Y166L110-L156 HydrophobicContact CB-CB 4.44Å; L110-L156 PolarHBondContact N-O 3.27Å; L110-L156 PolarHBondContact O-N 3.02Å; W126-L156 HydrophobicContact CB-CD2 4.42Å; W126-L156 HydrophobicContact CD2-CB 4.05Å; W126-L156 HydrophobicContact CD2-CD2 4.23Å; W126-L156 HydrophobicContact CE3-CD2 4.33Å; W126-L156 HydrophobicContact CG-CB 4.07Å; W126-L156 HydrophobicContact CG-CD2 4.3Å; W126-L156 HydrophobicContact CZ2-CB 4.38Å; E133-L156 HydrophobicContact CG-CD1 3.65Å; E133-L156 HydrophobicContact CG-CD2 4.39Å; T135-L156 WeakPolarHBondContact O-CD1 3.43Å; V137-L156 HydrophobicContact CG2-CD1 3.78Å; L156-T158 HydrophobicContact CD2-CG2 4.26Å; L156-T158 HydrophobicContact CG-CG2 4.21Å; L156-T158 PolarHBondContact O-N 3.46Å; L156-Y166 HydrophobicContact CD2-CD1 3.65Å; L156-Y166 HydrophobicContact CD2-CE1 3.8Å
157E92.4Very high93.5Very high95 Ų9551.1 Ų51.144%0.44427%0.271SS..EExtended strand (participates in β ladder)trans-78.9114171.4-172.4175.1-17200110H107 G136H107-E157 HydrophobicContact CB-CG 4.09Å; H107-E157 IonicContact CD2-OE1 3.74Å; H107-E157 IonicContact CE1-OE1 3.93Å; H107-E157 IonicContact CG-OE1 3.3Å; H107-E157 VanDerWaalsContact CG-OE1 3.3Å; H107-E157 IonicContact ND1-OE1 3.45Å; H107-E157 PolarHBondContact ND1-OE1 3.39Å; G136-E157 PolarHBondContact O-N 3.38Å
158T88.1Confident93.6Very high16 Ų1646.6 Ų46.610%0.09825%0.247CC..EExtended strand (participates in β ladder)trans-155171.7-176.7-165.60000112N108 L110 L156 P160 Y166N108-T158 CarbonylContact C-O 3.59Å; N108-T158 WeakPolarHBondContact CA-O 3.42Å; N108-T158 WeakPolarHBondContact CB-O 3.49Å; N108-T158 PolarHBondContact N-O 2.97Å; N108-T158 PolarHBondContact O-N 3.05Å; L110-T158 HydrophobicContact CD1-CG2 3.95Å; L110-T158 HydrophobicContact CG-CG2 4.22Å; L156-T158 HydrophobicContact CD2-CG2 4.26Å; L156-T158 HydrophobicContact CG-CG2 4.21Å; L156-T158 PolarHBondContact O-N 3.46Å; T158-P160 HydrophobicContact CG2-CG 4.05Å; T158-Y166 HydrophobicContact CG2-CE1 3.77Å; T158-Y166 PolarHBondContact OG1-OH 3.48Å; T158-Y166 VanDerWaalsContact OG1-OH 3.08Å
159V86.1Confident93.7Very high78 Ų7841.8 Ų41.847%0.47323%0.23SC..  trans-122.591.1172.3-172.70000107H106 R161H106-V159 VanDerWaalsContact O-CG2 3.23Å; H106-V159 WeakPolarHBondContact O-CG2 3.14Å; V159-R161 PolarHBondContact O-N 2.92Å
160P84.8Confident93.7Very high28 Ų2841 Ų4118%0.18223%0.225CC..PPolyproline II helixtrans-60.9127.9-173.7-23.632.7000112.4N108 L110 T158 Y166 W183 A185N108-P160 HydrophobicContact CB-CG 4.27Å; L110-P160 HydrophobicContact CD1-CG 4.47Å; T158-P160 HydrophobicContact CG2-CG 4.05Å; P160-Y166 WeakPolarHBondContact CA-OH 3.35Å; P160-Y166 HydrophobicContact CB-CE2 3.96Å; P160-Y166 HydrophobicContact CG-CE2 4.37Å; P160-W183 HydrophobicContact CB-CH2 3.74Å; P160-W183 HydrophobicContact CB-CZ3 3.65Å; P160-W183 HydrophobicContact CG-CH2 3.75Å; P160-W183 HydrophobicContact CG-CZ3 3.77Å; P160-A185 HydrophobicContact CB-CB 3.68Å
161R84.8Confident93.7Very high176 Ų17642.8 Ų42.866%0.66423%0.234SC*.PPolyproline II helixtrans-99146.2174.5-57.4179.9178.1-176.5-0.8110.2V159 G163 E164 A185V159-R161 PolarHBondContact O-N 2.92Å; R161-G163 PolarHBondContact O-N 3.3Å; R161-E164 HydrophobicContact CB-CG 4.05Å; R161-E164 WeakPolarHBondContact CB-OE2 3.47Å; R161-E164 PolarHBondContact N-OE2 2.95Å; R161-E164 VanDerWaalsContact O-CB 3.3Å; R161-E164 WeakPolarHBondContact O-CB 3.46Å; R161-E164 WeakPolarHBondContact O-CG 3.47Å; R161-E164 PolarHBondContact O-N 3.12Å; R161-A185 WeakPolarHBondContact O-CB 3.24Å
162S85.5Confident93.7Very high95 Ų9540 Ų4066%0.66422%0.222SC*.THydrogen-bonded Turntrans-51.7129.2178.2-1780000111.4
163G86.4Confident93.7Very high64 Ų6443 Ų4366%0.6624%0.241SC*.THydrogen-bonded Turntrans91.5-11.1-178.900000114.9R161R161-G163 PolarHBondContact O-N 3.3Å
164E91.5Very high93.7Very high25 Ų2541.5 Ų41.512%0.11724%0.235CC..  trans-73.1142.5174.3-63.9-172.9133.400112.1R128 R161 Y166 A185R128-E164 IonicContact CZ-OE1 3.25Å; R128-E164 VanDerWaalsContact CZ-OE1 3.25Å; R128-E164 IonicContact CZ-OE2 3.86Å; R128-E164 IonicContact NE-OE1 3.96Å; R128-E164 PolarHBondContact NE-OE1 3.19Å; R128-E164 IonicContact NE-OE2 3.02Å; R128-E164 VanDerWaalsContact NH2-CD 3.28Å; R128-E164 IonicContact NH2-OE1 2.65Å; R128-E164 PolarHBondContact NH2-OE1 3.43Å; R128-E164 IonicContact NH2-OE2 3.15Å; R128-E164 PolarHBondContact NH2-OE2 3.42Å; R128-E164 VanDerWaalsContact NH2-OE2 3.15Å; R161-E164 HydrophobicContact CB-CG 4.05Å; R161-E164 WeakPolarHBondContact CB-OE2 3.47Å; R161-E164 PolarHBondContact N-OE2 2.95Å; R161-E164 VanDerWaalsContact O-CB 3.3Å; R161-E164 WeakPolarHBondContact O-CB 3.46Å; R161-E164 WeakPolarHBondContact O-CG 3.47Å; R161-E164 PolarHBondContact O-N 3.12Å; E164-Y166 HydrophobicContact CB-CD2 4.46Å; E164-Y166 HydrophobicContact CB-CE2 3.81Å; E164-Y166 PolarHBondContact OE2-OH 2.65Å; E164-A185 PolarHBondContact O-N 3.34Å
165V94.6Very high93.7Very high22 Ų2242.4 Ų42.413%0.13324%0.24CC..EExtended strand (participates in β ladder)trans-116126177.4-174.10000108.5N129 E182 R184N129-V165 PolarHBondContact N-O 2.86Å; N129-V165 PolarHBondContact OD1-N 3.38Å; N129-V165 PolarHBondContact OD1-O 2.78Å; V165-E182 HydrophobicContact CG1-CB 4.37Å; V165-E182 HydrophobicContact CG1-CG 4.34Å; V165-R184 HydrophobicContact CG1-CG 4.45Å; V165-R184 HydrophobicContact CG2-CG 4.26Å; V165-R184 VanDerWaalsContact CG2-NH1 3.33Å
166Y96Very high93.7Very high0 Ų047.9 Ų47.90%028%0.276CS..EExtended strand (participates in β ladder)trans-112.1134.5175.1-64.9-96.9000108.8L110 F127 R128 L156 T158 P160 E164 E182 W183L110-Y166 HydrophobicContact CD1-CD1 3.7Å; L110-Y166 HydrophobicContact CD1-CD2 3.79Å; L110-Y166 HydrophobicContact CD1-CE1 4.09Å; L110-Y166 HydrophobicContact CD1-CE2 4.19Å; L110-Y166 HydrophobicContact CD1-CG 3.5Å; L110-Y166 VanDerWaalsContact CD1-CG 3.5Å; F127-Y166 CarbonylContact O-C 3.49Å; F127-Y166 VanDerWaalsContact O-CA 3.3Å; F127-Y166 WeakPolarHBondContact O-CA 3.28Å; R128-Y166 HydrophobicContact CB-CD1 4.32Å; R128-Y166 HydrophobicContact CB-CE1 4.31Å; R128-Y166 HydrophobicContact CG-CD1 4.3Å; R128-Y166 HydrophobicContact CG-CE1 3.93Å; L156-Y166 HydrophobicContact CD2-CD1 3.65Å; L156-Y166 HydrophobicContact CD2-CE1 3.8Å; T158-Y166 HydrophobicContact CG2-CE1 3.77Å; T158-Y166 PolarHBondContact OG1-OH 3.48Å; T158-Y166 VanDerWaalsContact OG1-OH 3.08Å; P160-Y166 WeakPolarHBondContact CA-OH 3.35Å; P160-Y166 HydrophobicContact CB-CE2 3.96Å; P160-Y166 HydrophobicContact CG-CE2 4.37Å; E164-Y166 HydrophobicContact CB-CD2 4.46Å; E164-Y166 HydrophobicContact CB-CE2 3.81Å; E164-Y166 PolarHBondContact OE2-OH 2.65Å; Y166-E182 CarbonylContact O-C 3.56Å; Y166-E182 WeakPolarHBondContact O-CA 3.36Å; Y166-W183 AromaticContact CD2-CE3 3.76Å; Y166-W183 HydrophobicContact CD2-CE3 3.76Å; Y166-W183 AromaticContact CD2-CZ3 3.87Å; Y166-W183 HydrophobicContact CD2-CZ3 3.87Å; Y166-W183 HydrophobicContact CE2-CE3 4.46Å; Y166-W183 HydrophobicContact CE2-CZ3 4.12Å; Y166-W183 HydrophobicContact CG-CE3 4.4Å; Y166-W183 PolarHBondContact N-O 3.34Å; Y166-W183 PolarHBondContact O-N 2.97Å
167T98.2Very high93.8Very high20 Ų2051.4 Ų51.412%0.12330%0.3CS..EExtended strand (participates in β ladder)trans-125.3124.2-178.8-52.60000109.3W126 F127 T180 V181 E182W126-T167 CarbonylContact C-O 3.56Å; F127-T167 PolarHBondContact N-O 3.47Å; F127-T167 PolarHBondContact O-N 2.8Å; T167-T180 HydrophobicContact CG2-CG2 4.14Å; T167-V181 WeakPolarHBondContact CA-O 3.31Å; T167-E182 HydrophobicContact CG2-CG 4.42Å
168C98.4Very high94.1Very high0 Ų049.5 Ų49.50%030%0.297CS..EExtended strand (participates in β ladder)trans-89.6122.5163.7-1780000108.5V96 C112 W126 T180 V181V96-C168 HydrophobicContact CG2-CB 3.57Å; C112-C168 HydrophobicContact CB-CB 3.6Å; C112-C168 WeakPolarHBondContact CB-SG 3.15Å; C112-C168 WeakPolarHBondContact SG-CB 3.33Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 2.93Å; W126-C168 HydrophobicContact CE3-CB 4.34Å; W126-C168 HydrophobicContact CH2-CB 4.3Å; W126-C168 HydrophobicContact CZ3-CB 4.16Å; C168-T180 WeakPolarHBondContact O-CA 3.4Å; C168-V181 PolarHBondContact N-O 3.42Å; C168-V181 PolarHBondContact O-N 2.93Å
169Q98.8Very high94.5Very high38 Ų3851.4 Ų51.418%0.17831%0.306CS..EExtended strand (participates in β ladder)trans-110.4132.5175.7-174.7177.876.400109.7V124 R125 F127 P178 L179 T180V124-Q169 CarbonylContact C-O 3.53Å; V124-Q169 WeakPolarHBondContact CA-O 3.39Å; R125-Q169 PolarHBondContact N-O 3.46Å; R125-Q169 PolarHBondContact O-N 2.83Å; F127-Q169 HydrophobicContact CD2-CB 4.13Å; F127-Q169 HydrophobicContact CE2-CB 3.76Å; F127-Q169 HydrophobicContact CE2-CG 4.46Å; Q169-P178 HydrophobicContact CG-CB 3.66Å; Q169-L179 CarbonylContact C-O 3.52Å; Q169-L179 VanDerWaalsContact CA-O 3.27Å; Q169-L179 WeakPolarHBondContact CA-O 3.46Å; Q169-T180 HydrophobicContact CB-CG2 4.17Å; Q169-T180 HydrophobicContact CG-CG2 3.93Å
170V98.8Very high95.1Very high0 Ų051.6 Ų51.60%031%0.307CS..EExtended strand (participates in β ladder)trans-124.9121.5-177.7-1800000109.7P92 V94 V114 I122 E123 V124 P178 L179P92-V170 HydrophobicContact CG-CG1 4.11Å; V94-V170 HydrophobicContact CG1-CG2 4.01Å; V94-V170 HydrophobicContact CG2-CB 4.14Å; V94-V170 HydrophobicContact CG2-CG1 4.5Å; V94-V170 HydrophobicContact CG2-CG2 3.71Å; V114-V170 HydrophobicContact CG1-CG1 4.06Å; V114-V170 HydrophobicContact CG1-CG2 4.39Å; V114-V170 HydrophobicContact CG2-CG2 3.75Å; I122-V170 HydrophobicContact CD1-CG1 3.72Å; I122-V170 HydrophobicContact CG1-CG1 3.96Å; E123-V170 CarbonylContact O-C 3.51Å; E123-V170 WeakPolarHBondContact O-CA 3.09Å; V124-V170 HydrophobicContact CG1-CG2 4.18Å; V124-V170 HydrophobicContact CG2-CG1 4.37Å; V124-V170 HydrophobicContact CG2-CG2 4.2Å; V170-P178 CarbonylContact O-C 3.6Å; V170-P178 WeakPolarHBondContact O-CA 3.26Å; V170-L179 HydrophobicContact CB-CB 4.35Å; V170-L179 PolarHBondContact N-O 3.45Å; V170-L179 PolarHBondContact O-N 3.47Å
171E98.7Very high95.7Very high69 Ų6952.3 Ų52.332%0.32231%0.311SS..EExtended strand (participates in β ladder)trans-105.1130.5169.5-54.1-168.8-178.600109.6I122 E123 R125 P178I122-E171 WeakPolarHBondContact CG1-O 3.3Å; E123-E171 HydrophobicContact CB-CB 4.25Å; E123-E171 PolarHBondContact N-O 2.63Å; E123-E171 PolarHBondContact O-N 2.66Å; R125-E171 IonicContact CZ-OE1 3.26Å; R125-E171 IonicContact NH1-OE1 3.66Å; R125-E171 IonicContact NH2-OE1 3.1Å; R125-E171 PolarHBondContact NH2-OE1 3.04Å; E171-P178 HydrophobicContact CG-CB 4.02Å; E171-P178 HydrophobicContact CG-CG 3.98Å
172H98.7Very high96.3Very high10 Ų1049.1 Ų49.15%0.04630%0.304CS..  trans-151.6141.3-177.8-179.6-103.9000110.3V90 P92 F117 Y118 P119 S121 I122 S174 V175V90-H172 PolarHBondContact O-CE1 3.16Å; V90-H172 VanDerWaalsContact O-CE1 3.25Å; P92-H172 HydrophobicContact CG-CB 4.09Å; F117-H172 AromaticContact CD2-CD2 3.84Å; F117-H172 AromaticContact CD2-NE2 3.67Å; Y118-H172 PolarHBondContact O-CE1 3.29Å; P119-H172 PolarHBondContact O-NE2 2.9Å; S121-H172 PolarHBondContact O-CD2 2.96Å; S121-H172 VanDerWaalsContact O-CD2 3.27Å; I122-H172 HydrophobicContact CG1-CB 4.27Å; H172-S174 PolarHBondContact CE1-OG 2.9Å; H172-S174 VanDerWaalsContact ND1-CB 3.26Å; H172-S174 WeakPolarHBondContact ND1-CB 3.24Å; H172-S174 PolarHBondContact ND1-N 3.17Å; H172-S174 PolarHBondContact ND1-OG 3.14Å; H172-S174 PolarHBondContact O-N 3.34Å; H172-V175 HydrophobicContact CB-CG2 4.28Å; H172-V175 WeakPolarHBondContact O-CG2 3.42Å; H172-V175 PolarHBondContact O-N 3.39Å
173P98.1Very high96.7Very high69 Ų6947.2 Ų47.245%0.44828%0.282SS..THydrogen-bonded Turntrans-61-8.6-177.1-2736000116.3P119 S121P119-P173 HydrophobicContact CG-CG 4.43Å; S121-P173 VanDerWaalsContact O-CD 3.31Å; S121-P173 WeakPolarHBondContact O-CD 3.33Å
174S98.1Very high97Very high17 Ų1751.1 Ų51.112%0.11928%0.277CS..THydrogen-bonded Turntrans-84-15.9174.975.90000113.9V90 H91 H172V90-S174 PolarHBondContact O-OG 3.28Å; H91-S174 WeakPolarHBondContact CA-OG 3.39Å; H91-S174 PolarHBondContact CE1-O 3.37Å; H91-S174 PolarHBondContact NE2-O 3.28Å; H91-S174 VanDerWaalsContact NE2-O 3.15Å; H172-S174 PolarHBondContact CE1-OG 2.9Å; H172-S174 VanDerWaalsContact ND1-CB 3.26Å; H172-S174 WeakPolarHBondContact ND1-CB 3.24Å; H172-S174 PolarHBondContact ND1-N 3.17Å; H172-S174 PolarHBondContact ND1-OG 3.14Å; H172-S174 PolarHBondContact O-N 3.34Å
175V97.6Very high96.6Very high27 Ų2750.4 Ų50.416%0.16428%0.275CS..  trans-114.3147.1-177.2-68.90000110.1H91 H172 S177 L179H91-V175 WeakPolarHBondContact CD2-CG1 3.31Å; H172-V175 HydrophobicContact CB-CG2 4.28Å; H172-V175 WeakPolarHBondContact O-CG2 3.42Å; H172-V175 PolarHBondContact O-N 3.39Å; V175-S177 WeakPolarHBondContact CG2-O 3.38Å; V175-L179 HydrophobicContact CG1-CD1 4.33Å; V175-L179 HydrophobicContact CG1-CD2 4.18Å; V175-L179 HydrophobicContact CG1-CG 4.23Å
176T97.1Very high95.6Very high155 Ų15558.9 Ų58.995%0.95131%0.305SS*.SBendtrans-85.5-20179.549.90000113.2
177S97.3Very high93.6Very high75 Ų7561.4 Ų61.452%0.52432%0.322SS..SBendtrans-136.2154.2175.558.50000110.7V175 L179V175-S177 WeakPolarHBondContact CG2-O 3.38Å; S177-L179 PolarHBondContact O-N 2.94Å
178P97.9Very high91.4Very high56 Ų5668.7 Ų68.736%0.36436%0.355SS..  trans-60.4132.4178.9-22.532.8000111.9Q169 V170 E171Q169-P178 HydrophobicContact CG-CB 3.66Å; V170-P178 CarbonylContact O-C 3.6Å; V170-P178 WeakPolarHBondContact O-CA 3.26Å; E171-P178 HydrophobicContact CG-CB 4.02Å; E171-P178 HydrophobicContact CG-CG 3.98Å
179L98.3Very high88.7Confident55 Ų5573.2 Ų73.229%0.28839%0.387SS..EExtended strand (participates in β ladder)trans-75.3136.4170.8-59.1179.7000108.9P92 V94 Q169 V170 V175 S177P92-L179 HydrophobicContact CG-CD1 3.81Å; V94-L179 HydrophobicContact CG2-CB 4.33Å; V94-L179 HydrophobicContact CG2-CD1 3.94Å; Q169-L179 CarbonylContact C-O 3.52Å; Q169-L179 VanDerWaalsContact CA-O 3.27Å; Q169-L179 WeakPolarHBondContact CA-O 3.46Å; V170-L179 HydrophobicContact CB-CB 4.35Å; V170-L179 PolarHBondContact N-O 3.45Å; V170-L179 PolarHBondContact O-N 3.47Å; V175-L179 HydrophobicContact CG1-CD1 4.33Å; V175-L179 HydrophobicContact CG1-CD2 4.18Å; V175-L179 HydrophobicContact CG1-CG 4.23Å; S177-L179 PolarHBondContact O-N 2.94Å
180T98.1Very high86Confident83 Ų8373.8 Ų73.851%0.50940%0.398SS..EExtended strand (participates in β ladder)trans-126.913417751.60000110.4T167 C168 Q169T167-T180 HydrophobicContact CG2-CG2 4.14Å; C168-T180 WeakPolarHBondContact O-CA 3.4Å; Q169-T180 HydrophobicContact CB-CG2 4.17Å; Q169-T180 HydrophobicContact CG-CG2 3.93Å
181V98.1Very high83.7Confident42 Ų4281.1 Ų81.126%0.25543%0.432SS..EExtended strand (participates in β ladder)trans-128.3119.8173.7179.90000108.2V94 V96 T167 C168V94-V181 HydrophobicContact CB-CG2 3.8Å; V94-V181 HydrophobicContact CG1-CB 4.17Å; V94-V181 HydrophobicContact CG1-CG2 3.6Å; V96-V181 HydrophobicContact CB-CG1 4Å; V96-V181 HydrophobicContact CG2-CB 3.91Å; V96-V181 HydrophobicContact CG2-CG1 3.72Å; T167-V181 WeakPolarHBondContact CA-O 3.31Å; C168-V181 PolarHBondContact N-O 3.42Å; C168-V181 PolarHBondContact O-N 2.93Å
182E96.8Very high80.7Confident110 Ų11083 Ų8351%0.51445%0.453SS..EExtended strand (participates in β ladder)trans-90144.9177.9-62.8-169.4167.300111.6V165 Y166 T167 R184V165-E182 HydrophobicContact CG1-CB 4.37Å; V165-E182 HydrophobicContact CG1-CG 4.34Å; Y166-E182 CarbonylContact O-C 3.56Å; Y166-E182 WeakPolarHBondContact O-CA 3.36Å; T167-E182 HydrophobicContact CG2-CG 4.42Å; E182-R184 IonicContact OE2-CZ 3.82Å; E182-R184 IonicContact OE2-NE 3.58Å; E182-R184 IonicContact OE2-NH2 3.07Å; E182-R184 PolarHBondContact OE2-NH2 3.4Å
183W94.4Very high77.5Confident54 Ų5491.2 Ų91.221%0.20549%0.489CS..EExtended strand (participates in β ladder)trans-129.8133.7167-177.992.9000109.3V96 P98 L110 P160 Y166 A185V96-W183 HydrophobicContact CB-CB 4.33Å; V96-W183 HydrophobicContact CG1-CB 3.53Å; V96-W183 HydrophobicContact CG1-CG 4.07Å; P98-W183 HydrophobicContact CB-CZ2 4.47Å; P98-W183 HydrophobicContact CG-CZ2 4.33Å; L110-W183 HydrophobicContact CD1-CD2 4.42Å; L110-W183 HydrophobicContact CD1-CE3 3.72Å; L110-W183 HydrophobicContact CD1-CZ3 3.9Å; L110-W183 HydrophobicContact CD2-CD2 3.64Å; L110-W183 HydrophobicContact CD2-CE3 3.67Å; L110-W183 HydrophobicContact CD2-CG 4.27Å; L110-W183 HydrophobicContact CD2-CH2 3.97Å; L110-W183 HydrophobicContact CD2-CZ2 3.95Å; L110-W183 HydrophobicContact CD2-CZ3 3.84Å; L110-W183 HydrophobicContact CG-CE3 4.37Å; L110-W183 HydrophobicContact CG-CZ3 4.44Å; P160-W183 HydrophobicContact CB-CH2 3.74Å; P160-W183 HydrophobicContact CB-CZ3 3.65Å; P160-W183 HydrophobicContact CG-CH2 3.75Å; P160-W183 HydrophobicContact CG-CZ3 3.77Å; Y166-W183 AromaticContact CD2-CE3 3.76Å; Y166-W183 HydrophobicContact CD2-CE3 3.76Å; Y166-W183 AromaticContact CD2-CZ3 3.87Å; Y166-W183 HydrophobicContact CD2-CZ3 3.87Å; Y166-W183 HydrophobicContact CE2-CE3 4.46Å; Y166-W183 HydrophobicContact CE2-CZ3 4.12Å; Y166-W183 HydrophobicContact CG-CE3 4.4Å; Y166-W183 PolarHBondContact N-O 3.34Å; Y166-W183 PolarHBondContact O-N 2.97Å; W183-A185 HydrophobicContact CH2-CB 4.1Å; W183-A185 HydrophobicContact CZ3-CB 3.9Å
184R90.9Very high74.5Confident147 Ų147100.2 Ų100.256%0.55553%0.528SS*.EExtended strand (participates in β ladder)trans-114.4131.1-177.2-64-177.3-178.1-101.2-8.1109.8V165 E182 R186V165-R184 HydrophobicContact CG1-CG 4.45Å; V165-R184 HydrophobicContact CG2-CG 4.26Å; V165-R184 VanDerWaalsContact CG2-NH1 3.33Å; E182-R184 IonicContact OE2-CZ 3.82Å; E182-R184 IonicContact OE2-NE 3.58Å; E182-R184 IonicContact OE2-NH2 3.07Å; E182-R184 PolarHBondContact OE2-NH2 3.4Å; R184-R186 PolarHBondContact O-N 3.04Å; R184-R186 VanDerWaalsContact O-N 3.13Å
185A83.4Confident73.3Confident10 Ų10104.4 Ų104.48%0.08355%0.548CS..  trans-65.7111.7171.400000109.3P160 R161 E164 W183P160-A185 HydrophobicContact CB-CB 3.68Å; R161-A185 WeakPolarHBondContact O-CB 3.24Å; E164-A185 PolarHBondContact O-N 3.34Å; W183-A185 HydrophobicContact CH2-CB 4.1Å; W183-A185 HydrophobicContact CZ3-CB 3.9Å
186R74.4Confident72Confident199 Ų199108.5 Ų108.575%0.75157%0.569SS**  trans-83.3150.6173.6-66.8-174.5179-173.8-0.1109.8R184R184-R186 PolarHBondContact O-N 3.04Å; R184-R186 VanDerWaalsContact O-N 3.13Å
187S53.4Low70.6Confident53 Ų53105.9 Ų105.937%0.37155%0.547SS..  trans-65.4142.6169.758.60000110.7S189 A190S187-S189 PolarHBondContact O-N 3.33Å; S187-S189 PolarHBondContact OG-OG 3.27Å; S187-A190 PolarHBondContact O-N 3.25Å
188E51.8Low69Low173 Ų173107.7 Ų107.781%0.80855%0.549SS*.G310 helixtrans-52.3-23.6178.3-69.1-178.1155.700113.3A190 Q191E188-A190 PolarHBondContact O-N 2.97Å; E188-Q191 PolarHBondContact O-N 3.47Å
189S43.2Very low67.2Low95 Ų95110.9 Ų110.966%0.66456%0.56SS**G310 helixtrans-63.6-17.117656.60000115.3S187S187-S189 PolarHBondContact O-N 3.33Å; S187-S189 PolarHBondContact OG-OG 3.27Å
190A41.2Very low65.1Low50 Ų50114.7 Ų114.741%0.41358%0.578SS.*G310 helixtrans-98.5-11.7-179.100000114.1S187 E188S187-A190 PolarHBondContact O-N 3.25Å; E188-A190 PolarHBondContact O-N 2.97Å
191Q49.4Very low62.8Low154 Ų154116.9 Ų116.972%0.7258%0.583SS**THydrogen-bonded Turntrans-86-14.1178.5-81.9176.8-27.300113.5E188 K193E188-Q191 PolarHBondContact O-N 3.47Å; Q191-K193 VanDerWaalsContact C-N 3.26Å; Q191-K193 PolarHBondContact O-N 2.65Å
192S36.5Very low60.1Low109 Ų109122.7 Ų122.776%0.76261%0.609SS**THydrogen-bonded Turntrans-83.66.7175.5-174.60000114
193K32Very low57Low183 Ų183123.8 Ų123.880%0.79662%0.616SS**  trans-131.263.4179.6-67.8-169.7180-176.50111.3Q191Q191-K193 VanDerWaalsContact C-N 3.26Å; Q191-K193 PolarHBondContact O-N 2.65Å
194M33.8Very low53.6Low258 Ų258130.1 Ų130.1100%1.27165%0.654SS**  trans-149.20153.3-101.7-172.7-175.800109

Retrieved 194 of 194 residues in 299.7 ms (Link to these results)

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