A0A077ZQZ4_TRITR Loading...

Bifunctional aminoacyl-tRNA synthetase-like prote in

AlphaFold DB , UniProt , Accession A0A077ZQZ4, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 277 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M87.9Confident92.2Very high16 Ų1649 Ų498%0.07924%0.241CC..  0142.20-60.4-173.4-56.400108.6K3 L6 L42 E44 L101 M146 L147M1-K3 PolarHBondContact O-N 2.61Å; M1-L6 HydrophobicContact CB-CD2 3.84Å; M1-L6 HydrophobicContact CE-CD2 4.01Å; M1-L6 HydrophobicContact SD-CD2 4.46Å; M1-L42 HydrophobicContact CE-CB 3.58Å; M1-L42 WeakPolarHBondContact CE-O 3.45Å; M1-L42 VanDerWaalsContact SD-O 3.32Å; M1-E44 VanDerWaalsContact C-OE1 3.31Å; M1-E44 WeakPolarHBondContact CA-OE1 3.12Å; M1-E44 HydrophobicContact CB-CG 3.96Å; M1-E44 WeakPolarHBondContact CB-OE1 3.42Å; M1-E44 HydrophobicContact CG-CG 4.31Å; M1-L101 HydrophobicContact CE-CB 3.48Å; M1-L101 VanDerWaalsContact CE-CB 3.48Å; M1-L101 HydrophobicContact CE-CD1 3.68Å; M1-L101 HydrophobicContact CE-CG 3.43Å; M1-L101 VanDerWaalsContact CE-CG 3.43Å; M1-L101 HydrophobicContact CG-CD1 4.49Å; M1-L101 HydrophobicContact CG-CG 4.38Å; M1-L101 HydrophobicContact SD-CG 4.3Å; M1-M146 CarbonylContact O-C 3.57Å; M1-M146 WeakPolarHBondContact O-CA 3.45Å; M1-M146 WeakPolarHBondContact O-CB 3.46Å; M1-L147 PolarHBondContact N-O 3.36Å; M1-L147 PolarHBondContact O-N 2.96Å
2C89.3Confident91.5Very high14 Ų1454.1 Ų54.110%0.09527%0.27CS..BIsolated β-bridgetrans-54.9127.7172.5-64.40000108.6E4 L6 E44 K166C2-E4 PolarHBondContact O-N 3.29Å; C2-L6 WeakPolarHBondContact O-CD2 3.35Å; C2-L6 WeakPolarHBondContact O-CG 3.33Å; C2-E44 PolarHBondContact N-OE1 3.04Å; C2-K166 PolarHBondContact SG-NZ 3.29Å
3K87.1Confident90.2Very high108 Ų10855.2 Ų55.247%0.4728%0.277SS..SBendtrans-67.6-28.5-174.2179.6178.6160-158.20111.5M1 E145 L147M1-K3 PolarHBondContact O-N 2.61Å; K3-E145 HydrophobicContact CB-CB 4.22Å; K3-E145 HydrophobicContact CD-CB 4.31Å; K3-E145 PolarHBondContact N-O 3.5Å; K3-E145 IonicContact NZ-OE2 2.71Å; K3-E145 PolarHBondContact NZ-OE2 3.1Å; K3-L147 HydrophobicContact CB-CG 4.39Å; K3-L147 HydrophobicContact CG-CD1 4.47Å; K3-L147 HydrophobicContact CG-CG 4.32Å
4E85.4Confident88.4Confident146 Ų14660 Ų6068%0.68230%0.304SS*.THydrogen-bonded Turntrans-72.8133.9174.9-61.5-177.1178.400110.9C2C2-E4 PolarHBondContact O-N 3.29Å
5N86.8Confident87.4Confident110 Ų11061.6 Ų61.659%0.58831%0.31SS*.THydrogen-bonded Turntrans59.151.3174.1-44.6-56.4000113.5Q45N5-Q45 HydrophobicContact CB-CB 3.64Å; N5-Q45 HydrophobicContact CB-CG 4.27Å; N5-Q45 VanDerWaalsContact O-CB 3.27Å; N5-Q45 WeakPolarHBondContact O-CB 3.43Å; N5-Q45 PolarHBondContact O-N 3.29Å
6L94.9Very high87.3Confident38 Ų3863.5 Ų63.520%0.19932%0.317CS..EExtended strand (participates in β ladder)trans-81.7135.9166.6-66.3179.6000110.3M1 C2 L42 I43 E44 L147M1-L6 HydrophobicContact CB-CD2 3.84Å; M1-L6 HydrophobicContact CE-CD2 4.01Å; M1-L6 HydrophobicContact SD-CD2 4.46Å; C2-L6 WeakPolarHBondContact O-CD2 3.35Å; C2-L6 WeakPolarHBondContact O-CG 3.33Å; L6-L42 HydrophobicContact CB-CB 4.41Å; L6-L42 HydrophobicContact CB-CD2 4.46Å; L6-L42 HydrophobicContact CD1-CB 4.38Å; L6-L42 HydrophobicContact CD1-CD1 3.92Å; L6-I43 WeakPolarHBondContact CA-O 3.48Å; L6-E44 HydrophobicContact CD2-CG 4.27Å; L6-L147 HydrophobicContact CD1-CD1 3.84Å
7V97Very high87.5Confident2 Ų264.6 Ų64.61%0.01232%0.321CS..EExtended strand (participates in β ladder)trans-111.7128.7-179.9179.90000109.1I43 Q45 A48 V78 V81V7-I43 HydrophobicContact CB-CG1 4.24Å; V7-I43 PolarHBondContact N-O 3.3Å; V7-I43 WeakPolarHBondContact O-CG1 3.5Å; V7-I43 PolarHBondContact O-N 3.47Å; V7-Q45 HydrophobicContact CG2-CB 4.34Å; V7-A48 HydrophobicContact CB-CB 3.87Å; V7-A48 HydrophobicContact CG1-CB 3.99Å; V7-A48 HydrophobicContact CG2-CB 3.77Å; V7-V78 HydrophobicContact CG1-CG1 3.9Å; V7-V78 WeakPolarHBondContact CG2-O 3.44Å; V7-V81 HydrophobicContact CG1-CG2 4.3Å
8P97.1Very high87.5Confident29 Ų2966.5 Ų66.519%0.18832%0.324CS..EExtended strand (participates in β ladder)trans-71.4129.4174.529.7-34.5000111.1F10 T79 S80 V81P8-F10 HydrophobicContact CB-CE2 3.93Å; P8-F10 HydrophobicContact CB-CZ 4.06Å; P8-F10 HydrophobicContact CG-CE2 4.21Å; P8-T79 WeakPolarHBondContact CD-O 2.77Å; P8-S80 WeakPolarHBondContact O-CA 2.86Å; P8-V81 PolarHBondContact O-N 3.22Å
9L97.3Very high87.6Confident0 Ų067.4 Ų67.40%033%0.326CS..EExtended strand (participates in β ladder)trans-113.4119.5169.5-175.1160.4000108.5I11 V41 I43 I65 V81 A83L9-I11 HydrophobicContact CD2-CD1 4.07Å; L9-I11 HydrophobicContact CD2-CG1 3.43Å; L9-I11 VanDerWaalsContact CD2-CG1 3.43Å; L9-V41 HydrophobicContact CB-CG2 3.79Å; L9-V41 HydrophobicContact CD2-CG2 3.85Å; L9-V41 HydrophobicContact CG-CG2 4.29Å; L9-V41 PolarHBondContact N-O 3.39Å; L9-V41 PolarHBondContact O-N 3.03Å; L9-I43 HydrophobicContact CB-CD1 4.48Å; L9-I43 HydrophobicContact CB-CG1 4.49Å; L9-I43 HydrophobicContact CD1-CD1 4.05Å; L9-I43 HydrophobicContact CD1-CG2 4.44Å; L9-I65 HydrophobicContact CD1-CD1 3.77Å; L9-I65 HydrophobicContact CD2-CD1 4.11Å; L9-V81 CarbonylContact C-O 3.45Å; L9-V81 WeakPolarHBondContact CA-O 3.33Å; L9-V81 HydrophobicContact CB-CB 4.17Å; L9-V81 HydrophobicContact CD1-CB 4.35Å; L9-V81 HydrophobicContact CD1-CG1 3.97Å; L9-V81 HydrophobicContact CG-CB 4.01Å; L9-V81 HydrophobicContact CG-CG1 3.9Å; L9-A83 HydrophobicContact CD2-CB 4.08Å
10F96.9Very high87.7Confident72 Ų7269.7 Ų69.732%0.31634%0.336SS..EExtended strand (participates in β ladder)trans-96.7124.4179.4-60.2-84.5000110.2P8 P39 K40 V81 K82 A83P8-F10 HydrophobicContact CB-CE2 3.93Å; P8-F10 HydrophobicContact CB-CZ 4.06Å; P8-F10 HydrophobicContact CG-CE2 4.21Å; F10-P39 CarbonylContact C-O 3.55Å; F10-P39 WeakPolarHBondContact CA-O 3.34Å; F10-K40 HydrophobicContact CD1-CB 4.35Å; F10-K40 HydrophobicContact CD1-CD 4.49Å; F10-K40 HydrophobicContact CD1-CG 4.13Å; F10-K40 HydrophobicContact CE1-CB 4.43Å; F10-K40 HydrophobicContact CE1-CD 3.77Å; F10-K40 HydrophobicContact CE1-CG 3.87Å; F10-K40 HydrophobicContact CZ-CD 4.33Å; F10-V81 PolarHBondContact N-O 3.45Å; F10-K82 HydrophobicContact CB-CG 4.42Å; F10-K82 CarbonylContact O-C 3.59Å; F10-K82 WeakPolarHBondContact O-CA 3.22Å; F10-A83 PolarHBondContact O-N 2.95Å
11I94.8Very high87.6Confident4 Ų467.5 Ų67.52%0.02133%0.327CS..EExtended strand (participates in β ladder)trans-104.9112.5177.2-58.4176.6000106.6L9 D13 P39 V41 L59 W62 A83 L85L9-I11 HydrophobicContact CD2-CD1 4.07Å; L9-I11 HydrophobicContact CD2-CG1 3.43Å; L9-I11 VanDerWaalsContact CD2-CG1 3.43Å; I11-D13 HydrophobicContact CG2-CB 4.42Å; I11-D13 PolarHBondContact O-N 2.74Å; I11-P39 PolarHBondContact N-O 2.82Å; I11-V41 HydrophobicContact CD1-CG1 4.33Å; I11-V41 HydrophobicContact CD1-CG2 4.45Å; I11-L59 HydrophobicContact CD1-CD1 3.96Å; I11-W62 HydrophobicContact CD1-CE3 4.3Å; I11-W62 HydrophobicContact CD1-CH2 3.57Å; I11-W62 HydrophobicContact CD1-CZ2 3.98Å; I11-W62 HydrophobicContact CD1-CZ3 3.78Å; I11-A83 WeakPolarHBondContact CA-O 3.5Å; I11-L85 HydrophobicContact CD1-CD2 4.36Å; I11-L85 HydrophobicContact CG2-CD1 4.3Å; I11-L85 HydrophobicContact CG2-CD2 3.75Å; I11-L85 HydrophobicContact CG2-CG 3.59Å
12N84Confident87.5Confident110 Ų11068.6 Ų68.659%0.58834%0.339SS*.SBendtrans-67.6-16.5-172.9-69.3-19.5000113.7D14 A83N12-D14 PolarHBondContact O-N 3.07Å; N12-A83 PolarHBondContact N-O 3.31Å; N12-A83 VanDerWaalsContact N-O 3.1Å
13D74Confident87.3Confident69 Ų6970.6 Ų70.637%0.36935%0.346SS..SBendtrans-85.2107.5177.9-56.8-52.4000108.9I11 Q15 L85I11-D13 HydrophobicContact CG2-CB 4.42Å; I11-D13 PolarHBondContact O-N 2.74Å; D13-Q15 PolarHBondContact O-N 3.14Å; D13-Q15 VanDerWaalsContact O-N 3.08Å; D13-L85 HydrophobicContact CB-CB 4.4Å; D13-L85 HydrophobicContact CB-CD1 3.88Å; D13-L85 HydrophobicContact CB-CG 4.05Å; D13-L85 WeakPolarHBondContact OD2-CB 3.48Å; D13-L85 PolarHBondContact OD2-N 3.37Å
14D65.7Low86.8Confident122 Ų12266.7 Ų66.765%0.65233%0.329SS*.  trans-66.5108.7-176.3-164.91.2000110.6N12N12-D14 PolarHBondContact O-N 3.07Å
15Q72.7Confident86.4Confident84 Ų8463.5 Ų63.539%0.39332%0.321SS..  trans-141.357.9-179.7-67.1-68.2-69.200109.4D13 E17 Y37 G38 L85D13-Q15 PolarHBondContact O-N 3.14Å; D13-Q15 VanDerWaalsContact O-N 3.08Å; Q15-E17 PolarHBondContact O-N 3.08Å; Q15-E17 VanDerWaalsContact O-N 3.14Å; Q15-Y37 CarbonylContact O-C 3.24Å; Q15-Y37 VanDerWaalsContact O-C 3.24Å; Q15-G38 PolarHBondContact O-N 3.41Å; Q15-L85 HydrophobicContact CG-CD1 4.03Å
16H86.1Confident86.2Confident92 Ų9265.3 Ų65.343%0.42632%0.324SS..  trans-7299.9166.7-168.379.9000109.8Y37 D106H16-Y37 WeakPolarHBondContact CA-O 3.36Å; H16-D106 IonicContact CE1-OD1 2.93Å; H16-D106 PolarHBondContact CE1-OD1 3.26Å; H16-D106 VanDerWaalsContact CE1-OD1 3.29Å; H16-D106 IonicContact NE2-OD1 2.59Å; H16-D106 PolarHBondContact NE2-OD1 3.36Å; H16-D106 IonicContact NE2-OD2 3.4Å
17E89.7Confident85.7Confident82 Ų8266.6 Ų66.638%0.38333%0.331SS..EExtended strand (participates in β ladder)trans-151.2146.8-174.1-163.2-174.9164.400111.1Q15 K19 Y37Q15-E17 PolarHBondContact O-N 3.08Å; Q15-E17 VanDerWaalsContact O-N 3.14Å; E17-K19 HydrophobicContact CG-CG 4.39Å; E17-K19 WeakPolarHBondContact OE1-CE 3.35Å; E17-K19 IonicContact OE1-NZ 3.64Å; E17-K19 WeakPolarHBondContact OE2-CE 3.32Å; E17-K19 IonicContact OE2-NZ 2.79Å; E17-K19 PolarHBondContact OE2-NZ 2.96Å; E17-Y37 PolarHBondContact N-O 2.8Å; E17-Y37 VanDerWaalsContact N-O 3.07Å; E17-Y37 WeakPolarHBondContact O-CB 3.2Å; E17-Y37 WeakPolarHBondContact O-CD2 3.5Å; E17-Y37 PolarHBondContact O-N 3.44Å
18R89.2Confident85.1Confident99 Ų9971.6 Ų71.637%0.37436%0.363SS..EExtended strand (participates in β ladder)trans-103.7123.4168.1-68.8-175.4-173.3-128.76.5109.9M35 L36 D106 E108R18-M35 WeakPolarHBondContact CA-O 3.4Å; R18-L36 HydrophobicContact CG-CB 4.49Å; R18-L36 HydrophobicContact CG-CD1 3.5Å; R18-L36 VanDerWaalsContact CG-CD1 3.5Å; R18-D106 IonicContact CZ-OD2 2.93Å; R18-D106 IonicContact NE-OD2 3.1Å; R18-D106 PolarHBondContact NE-OD2 2.87Å; R18-D106 VanDerWaalsContact NH2-CB 3.28Å; R18-D106 PolarHBondContact NH2-O 2.81Å; R18-D106 IonicContact NH2-OD2 3.02Å; R18-D106 PolarHBondContact NH2-OD2 2.79Å; R18-E108 IonicContact CZ-OE1 3.11Å; R18-E108 IonicContact NH1-OE1 2.66Å; R18-E108 PolarHBondContact NH1-OE1 2.85Å; R18-E108 IonicContact NH2-OE1 2.95Å; R18-E108 PolarHBondContact NH2-OE1 3.39Å
19K89.3Confident84.6Confident84 Ų8478.8 Ų78.837%0.36539%0.394SS..EExtended strand (participates in β ladder)trans-117.1151173.6-53.3179.7174167.70110.6E17 P34 M35 Y37E17-K19 HydrophobicContact CG-CG 4.39Å; E17-K19 WeakPolarHBondContact OE1-CE 3.35Å; E17-K19 IonicContact OE1-NZ 3.64Å; E17-K19 WeakPolarHBondContact OE2-CE 3.32Å; E17-K19 IonicContact OE2-NZ 2.79Å; E17-K19 PolarHBondContact OE2-NZ 2.96Å; K19-P34 CarbonylContact O-C 3.58Å; K19-P34 WeakPolarHBondContact O-CA 3.39Å; K19-M35 PolarHBondContact N-O 2.82Å; K19-M35 PolarHBondContact O-N 3.07Å; K19-Y37 HydrophobicContact CB-CD2 4.38Å; K19-Y37 HydrophobicContact CB-CE2 3.76Å; K19-Y37 HydrophobicContact CD-CD2 4.24Å; K19-Y37 HydrophobicContact CD-CE2 3.94Å; K19-Y37 HydrophobicContact CG-CD2 4.07Å; K19-Y37 HydrophobicContact CG-CE2 3.85Å
20Q88.5Confident84Confident112 Ų11280.1 Ų80.152%0.52340%0.402SS..EExtended strand (participates in β ladder)trans-81.1128165.9-62.2-62.6-14.600108.5E32 R33 P34Q20-E32 HydrophobicContact CB-CB 4.03Å; Q20-E32 WeakPolarHBondContact CB-OE2 3.42Å; Q20-R33 WeakPolarHBondContact CA-O 3.27Å; Q20-R33 PolarHBondContact OE1-O 2.93Å; Q20-P34 VanDerWaalsContact OE1-N 3.13Å
21V86.4Confident83.5Confident25 Ų2578 Ų7815%0.15240%0.401CS..EExtended strand (participates in β ladder)trans-118.9136.8177.2179.60000107.6K23 E32 R33 M35 Y37 N61V21-K23 PolarHBondContact O-N 3.31Å; V21-E32 CarbonylContact O-C 3.51Å; V21-E32 WeakPolarHBondContact O-CA 3.36Å; V21-R33 PolarHBondContact N-O 3.09Å; V21-R33 WeakPolarHBondContact O-CG 3.46Å; V21-R33 PolarHBondContact O-N 3.1Å; V21-M35 HydrophobicContact CB-CB 4.39Å; V21-M35 HydrophobicContact CG2-CB 3.66Å; V21-M35 HydrophobicContact CG2-CG 4.4Å; V21-M35 HydrophobicContact CG2-SD 3.94Å; V21-Y37 WeakPolarHBondContact CG2-OH 3.19Å; V21-N61 HydrophobicContact CG1-CB 4.3Å
22A85.9Confident83.2Confident38 Ų3883.6 Ų83.631%0.31443%0.427SS..EExtended strand (participates in β ladder)trans-49.4133.5176.700000110.2H24 Q260A22-H24 VanDerWaalsContact C-N 3.3Å; A22-Q260 PolarHBondContact O-OE1 3.41Å
23K83.9Confident83.4Confident56 Ų5679.4 Ų79.424%0.24340%0.403CS..SBendtrans-69.2-32.7175.1-83.8-171.1-166.3165.20111.3V21 V30 G31 E32 R33 Q260V21-K23 PolarHBondContact O-N 3.31Å; K23-V30 HydrophobicContact CB-CB 4.24Å; K23-V30 HydrophobicContact CB-CG1 3.74Å; K23-V30 HydrophobicContact CD-CG1 4.14Å; K23-V30 WeakPolarHBondContact CD-O 3.22Å; K23-G31 VanDerWaalsContact CB-O 3.31Å; K23-G31 WeakPolarHBondContact CB-O 3.4Å; K23-G31 PolarHBondContact N-O 3.18Å; K23-E32 WeakPolarHBondContact CE-O 3.35Å; K23-R33 HydrophobicContact CG-CB 3.96Å; K23-R33 HydrophobicContact CG-CG 4.15Å; K23-Q260 WeakPolarHBondContact O-CB 3.48Å; K23-Q260 WeakPolarHBondContact O-CG 3.5Å; K23-Q260 PolarHBondContact O-OE1 3.17Å
24H78Confident84.1Confident27 Ų2778.3 Ų78.313%0.12540%0.4CS..SBendtrans-129.6131.7172.1-172-88000113A22 K26 N27 V30 Q260A22-H24 VanDerWaalsContact C-N 3.3Å; H24-K26 VanDerWaalsContact C-N 3.28Å; H24-K26 PolarHBondContact ND1-N 3.34Å; H24-K26 PolarHBondContact O-N 3.46Å; H24-N27 HydrophobicContact CB-CB 4.09Å; H24-N27 WeakPolarHBondContact ND1-CB 3.46Å; H24-N27 PolarHBondContact ND1-N 3.36Å; H24-N27 PolarHBondContact O-N 3.28Å; H24-V30 HydrophobicContact CB-CB 4.1Å; H24-V30 HydrophobicContact CB-CG1 4.5Å; H24-V30 HydrophobicContact CB-CG2 3.87Å; H24-Q260 VanDerWaalsContact CA-CB 3.47Å; H24-Q260 HydrophobicContact CB-CB 4.01Å
25P76.1Confident85.2Confident78 Ų7873.1 Ų73.151%0.50637%0.372SS..THydrogen-bonded Turntrans-75.5-19.7-16831.3-34.2000112.7S259 Q260P25-S259 WeakPolarHBondContact CD-O 3.4Å; P25-S259 WeakPolarHBondContact CG-O 3.4Å; P25-Q260 VanDerWaalsContact CD-CD 3.4Å
26K82.1Confident86.1Confident149 Ų14970.2 Ų70.265%0.64836%0.359SS*.THydrogen-bonded Turntrans-114.30.5178.4-52.6-177.4-172.21690113.4H24 A258H24-K26 VanDerWaalsContact C-N 3.28Å; H24-K26 PolarHBondContact ND1-N 3.34Å; H24-K26 PolarHBondContact O-N 3.46Å; K26-A258 HydrophobicContact CD-CB 3.61Å; K26-A258 HydrophobicContact CG-CB 4.09Å
27N84.4Confident86.4Confident64 Ų6466.5 Ų66.534%0.34234%0.341SS..  trans-14087.3-175.2-171.70.1000109.9H24 E29 V30H24-N27 HydrophobicContact CB-CB 4.09Å; H24-N27 WeakPolarHBondContact ND1-CB 3.46Å; H24-N27 PolarHBondContact ND1-N 3.36Å; H24-N27 PolarHBondContact O-N 3.28Å; N27-E29 PolarHBondContact O-N 2.97Å; N27-E29 WeakPolarHBondContact OD1-CB 3.44Å; N27-E29 PolarHBondContact OD1-N 3.07Å; N27-V30 HydrophobicContact CB-CG2 4.03Å; N27-V30 PolarHBondContact O-N 3.19Å
28P84.8Confident86.5Confident107 Ų10762.8 Ų62.870%0.69533%0.325SS*.G310 helixtrans-60.3-24.7179.8-23.534.1000114.3V30 G31P28-V30 PolarHBondContact O-N 2.82Å; P28-G31 PolarHBondContact O-N 3.11Å
29E87.2Confident86.8Confident180 Ų18060.8 Ų60.884%0.84132%0.324SS*.G310 helixtrans-65.9-20.9-176.9-60-175.3167.300113.3N27 G31N27-E29 PolarHBondContact O-N 2.97Å; N27-E29 WeakPolarHBondContact OD1-CB 3.44Å; N27-E29 PolarHBondContact OD1-N 3.07Å; E29-G31 PolarHBondContact O-N 3.46Å
30V83.7Confident87.1Confident28 Ų2859.7 Ų59.717%0.1732%0.32CS..G310 helixtrans-65.1-18.7173.8-172.20000111.1K23 H24 N27 P28 V261K23-V30 HydrophobicContact CB-CB 4.24Å; K23-V30 HydrophobicContact CB-CG1 3.74Å; K23-V30 HydrophobicContact CD-CG1 4.14Å; K23-V30 WeakPolarHBondContact CD-O 3.22Å; H24-V30 HydrophobicContact CB-CB 4.1Å; H24-V30 HydrophobicContact CB-CG1 4.5Å; H24-V30 HydrophobicContact CB-CG2 3.87Å; N27-V30 HydrophobicContact CB-CG2 4.03Å; N27-V30 PolarHBondContact O-N 3.19Å; P28-V30 PolarHBondContact O-N 2.82Å; V30-V261 VanDerWaalsContact CG1-O 3.28Å; V30-V261 WeakPolarHBondContact CG1-O 3.47Å
31G87.5Confident87.4Confident28 Ų2854.4 Ų54.429%0.28930%0.295SS..  trans93.3-163.9177.500000112.9K23 P28 E29K23-G31 VanDerWaalsContact CB-O 3.31Å; K23-G31 WeakPolarHBondContact CB-O 3.4Å; K23-G31 PolarHBondContact N-O 3.18Å; P28-G31 PolarHBondContact O-N 3.11Å; E29-G31 PolarHBondContact O-N 3.46Å
32E88.4Confident87.9Confident122 Ų12253.7 Ų53.757%0.5729%0.29SS*.EExtended strand (participates in β ladder)trans-119.7164-178.7-59.1-177.715000110.7Q20 V21 K23Q20-E32 HydrophobicContact CB-CB 4.03Å; Q20-E32 WeakPolarHBondContact CB-OE2 3.42Å; V21-E32 CarbonylContact O-C 3.51Å; V21-E32 WeakPolarHBondContact O-CA 3.36Å; K23-E32 WeakPolarHBondContact CE-O 3.35Å
33R87.8Confident88.4Confident21 Ų2151.9 Ų51.98%0.07928%0.275CS..EExtended strand (participates in β ladder)trans-134.1146.5174.260.8175.3-16786.8-26110.2Q20 V21 K23 M35 E149 A151Q20-R33 WeakPolarHBondContact CA-O 3.27Å; Q20-R33 PolarHBondContact OE1-O 2.93Å; V21-R33 PolarHBondContact N-O 3.09Å; V21-R33 WeakPolarHBondContact O-CG 3.46Å; V21-R33 PolarHBondContact O-N 3.1Å; K23-R33 HydrophobicContact CG-CB 3.96Å; K23-R33 HydrophobicContact CG-CG 4.15Å; R33-M35 PolarHBondContact O-N 3.48Å; R33-E149 IonicContact CZ-OE1 3.31Å; R33-E149 IonicContact CZ-OE2 2.83Å; R33-E149 IonicContact NE-OE1 3.65Å; R33-E149 PolarHBondContact NE-OE1 3.11Å; R33-E149 IonicContact NH1-OE1 3Å; R33-E149 PolarHBondContact NH1-OE1 2.73Å; R33-E149 VanDerWaalsContact NH1-OE1 3.1Å; R33-E149 IonicContact NH1-OE2 3.54Å; R33-E149 PolarHBondContact NH1-OE2 2.73Å; R33-E149 IonicContact NH2-OE1 2.73Å; R33-E149 PolarHBondContact NH2-OE1 3Å; R33-E149 IonicContact NH2-OE2 3.74Å; R33-E149 PolarHBondContact NH2-OE2 2.84Å; R33-A151 HydrophobicContact CB-CB 3.99Å
34P88.1Confident88.9Confident47 Ų4749.5 Ų49.531%0.30527%0.265SS..EExtended strand (participates in β ladder)trans-68.1135.5172.528.4-33.7000109.8K19 Q20K19-P34 CarbonylContact O-C 3.58Å; K19-P34 WeakPolarHBondContact O-CA 3.39Å; Q20-P34 VanDerWaalsContact OE1-N 3.13Å
35M89.5Confident89.7Confident13 Ų1349.7 Ų49.76%0.06427%0.266CS..EExtended strand (participates in β ladder)trans-124.5126.4170.6-168.1167-138.400108.1R18 K19 V21 R33 Y37 N61 W100R18-M35 WeakPolarHBondContact CA-O 3.4Å; K19-M35 PolarHBondContact N-O 2.82Å; K19-M35 PolarHBondContact O-N 3.07Å; V21-M35 HydrophobicContact CB-CB 4.39Å; V21-M35 HydrophobicContact CG2-CB 3.66Å; V21-M35 HydrophobicContact CG2-CG 4.4Å; V21-M35 HydrophobicContact CG2-SD 3.94Å; R33-M35 PolarHBondContact O-N 3.48Å; M35-Y37 HydrophobicContact CB-CE2 3.9Å; M35-Y37 HydrophobicContact CG-CE1 4.48Å; M35-Y37 HydrophobicContact CG-CE2 3.98Å; M35-Y37 WeakPolarHBondContact O-CD2 3.47Å; M35-Y37 WeakPolarHBondContact O-CE2 3.24Å; M35-Y37 HydrophobicContact SD-CE1 4.32Å; M35-Y37 PolarHBondContact SD-OH 2.76Å; M35-Y37 VanDerWaalsContact SD-OH 3.39Å; M35-N61 HydrophobicContact CE-CB 4.07Å; M35-N61 HydrophobicContact SD-CB 3.87Å; M35-W100 HydrophobicContact CE-CH2 4.02Å; M35-W100 HydrophobicContact CE-CZ2 3.49Å; M35-W100 VanDerWaalsContact CE-CZ2 3.49Å; M35-W100 HydrophobicContact CG-CH2 4.01Å; M35-W100 HydrophobicContact CG-CZ2 4.28Å; M35-W100 HydrophobicContact SD-CH2 4.15Å; M35-W100 HydrophobicContact SD-CZ2 3.8Å
36L92Very high90.6Very high22 Ų2249.1 Ų49.112%0.11526%0.261CS..EExtended strand (participates in β ladder)trans-92.1128.5177.6-179.266.2000109.3R18 W100 A102 A104 A107R18-L36 HydrophobicContact CG-CB 4.49Å; R18-L36 HydrophobicContact CG-CD1 3.5Å; R18-L36 VanDerWaalsContact CG-CD1 3.5Å; L36-W100 WeakPolarHBondContact O-CH2 3.31Å; L36-W100 VanDerWaalsContact O-CZ3 3.22Å; L36-W100 WeakPolarHBondContact O-CZ3 3.46Å; L36-A102 HydrophobicContact CB-CB 4.27Å; L36-A102 HydrophobicContact CD2-CB 4.16Å; L36-A102 HydrophobicContact CG-CB 3.95Å; L36-A102 VanDerWaalsContact O-CB 3.27Å; L36-A102 WeakPolarHBondContact O-CB 3.39Å; L36-A104 HydrophobicContact CD2-CB 4.03Å; L36-A107 HydrophobicContact CD2-CB 3.8Å
37Y92.4Very high91.2Very high15 Ų1542.1 Ų42.16%0.05923%0.231CC..EExtended strand (participates in β ladder)trans-109.7147.2173.5-58.9-90.1000108.2Q15 H16 E17 K19 V21 M35 N61 W62 W100Q15-Y37 CarbonylContact O-C 3.24Å; Q15-Y37 VanDerWaalsContact O-C 3.24Å; H16-Y37 WeakPolarHBondContact CA-O 3.36Å; E17-Y37 PolarHBondContact N-O 2.8Å; E17-Y37 VanDerWaalsContact N-O 3.07Å; E17-Y37 WeakPolarHBondContact O-CB 3.2Å; E17-Y37 WeakPolarHBondContact O-CD2 3.5Å; E17-Y37 PolarHBondContact O-N 3.44Å; K19-Y37 HydrophobicContact CB-CD2 4.38Å; K19-Y37 HydrophobicContact CB-CE2 3.76Å; K19-Y37 HydrophobicContact CD-CD2 4.24Å; K19-Y37 HydrophobicContact CD-CE2 3.94Å; K19-Y37 HydrophobicContact CG-CD2 4.07Å; K19-Y37 HydrophobicContact CG-CE2 3.85Å; V21-Y37 WeakPolarHBondContact CG2-OH 3.19Å; M35-Y37 HydrophobicContact CB-CE2 3.9Å; M35-Y37 HydrophobicContact CG-CE1 4.48Å; M35-Y37 HydrophobicContact CG-CE2 3.98Å; M35-Y37 WeakPolarHBondContact O-CD2 3.47Å; M35-Y37 WeakPolarHBondContact O-CE2 3.24Å; M35-Y37 HydrophobicContact SD-CE1 4.32Å; M35-Y37 PolarHBondContact SD-OH 2.76Å; M35-Y37 VanDerWaalsContact SD-OH 3.39Å; Y37-N61 PolarHBondContact OH-O 2.86Å; Y37-W62 HydrophobicContact CD1-CB 4.46Å; Y37-W62 AromaticContact CD1-CD1 4Å; Y37-W62 AromaticContact CD1-CD2 3.4Å; Y37-W62 HydrophobicContact CD1-CD2 3.4Å; Y37-W62 VanDerWaalsContact CD1-CD2 3.4Å; Y37-W62 AromaticContact CD1-CE2 3.49Å; Y37-W62 VanDerWaalsContact CD1-CE2 3.49Å; Y37-W62 AromaticContact CD1-CE3 3.65Å; Y37-W62 HydrophobicContact CD1-CE3 3.65Å; Y37-W62 AromaticContact CD1-CG 3.77Å; Y37-W62 HydrophobicContact CD1-CG 3.77Å; Y37-W62 HydrophobicContact CD1-CH2 4.03Å; Y37-W62 AromaticContact CD1-CZ2 3.85Å; Y37-W62 HydrophobicContact CD1-CZ2 3.85Å; Y37-W62 AromaticContact CD1-CZ3 3.9Å; Y37-W62 HydrophobicContact CD1-CZ3 3.9Å; Y37-W62 AromaticContact CD1-NE1 3.87Å; Y37-W62 HydrophobicContact CE1-CB 3.9Å; Y37-W62 AromaticContact CE1-CD1 3.91Å; Y37-W62 AromaticContact CE1-CD2 3.77Å; Y37-W62 HydrophobicContact CE1-CD2 3.77Å; Y37-W62 HydrophobicContact CE1-CE3 4.17Å; Y37-W62 AromaticContact CE1-CG 3.62Å; Y37-W62 HydrophobicContact CE1-CG 3.62Å; Y37-W62 HydrophobicContact CG-CZ2 4.44Å; Y37-W100 AromaticContact CD1-CH2 3.52Å; Y37-W100 HydrophobicContact CD1-CH2 3.52Å; Y37-W100 HydrophobicContact CD1-CZ2 4.05Å; Y37-W100 HydrophobicContact CD1-CZ3 4.45Å; Y37-W100 AromaticContact CE1-CH2 3.63Å; Y37-W100 HydrophobicContact CE1-CH2 3.63Å; Y37-W100 AromaticContact CE1-CZ2 3.75Å; Y37-W100 HydrophobicContact CE1-CZ2 3.75Å; Y37-W100 HydrophobicContact CG-CH2 4.25Å
38G92.3Very high91.7Very high4 Ų439.1 Ų39.14%0.04121%0.214CC..  trans-170168179.500000113.4Q15 K40 W62Q15-G38 PolarHBondContact O-N 3.41Å; G38-K40 PolarHBondContact O-N 3.39Å; G38-W62 WeakPolarHBondContact O-CH2 3.4Å
39P94.3Very high92.2Very high56 Ų5636.9 Ų36.936%0.36420%0.197SC..SBendtrans-68.3-16.6-174.428.1-36.3000113.5F10 I11F10-P39 CarbonylContact C-O 3.55Å; F10-P39 WeakPolarHBondContact CA-O 3.34Å; I11-P39 PolarHBondContact N-O 2.82Å
40K95.5Very high92.6Very high62 Ų6233 Ų3327%0.2718%0.181SC..EExtended strand (participates in β ladder)trans-123122.2175.8-170.4179-177.7-170.40109.6F10 G38 E103F10-K40 HydrophobicContact CD1-CB 4.35Å; F10-K40 HydrophobicContact CD1-CD 4.49Å; F10-K40 HydrophobicContact CD1-CG 4.13Å; F10-K40 HydrophobicContact CE1-CB 4.43Å; F10-K40 HydrophobicContact CE1-CD 3.77Å; F10-K40 HydrophobicContact CE1-CG 3.87Å; F10-K40 HydrophobicContact CZ-CD 4.33Å; G38-K40 PolarHBondContact O-N 3.39Å; K40-E103 HydrophobicContact CD-CB 4.42Å; K40-E103 WeakPolarHBondContact CD-OE2 3.44Å; K40-E103 WeakPolarHBondContact CE-OE2 3.22Å; K40-E103 HydrophobicContact CG-CB 4.36Å; K40-E103 IonicContact NZ-OE2 2.97Å; K40-E103 PolarHBondContact NZ-OE2 3.02Å; K40-E103 PolarHBondContact O-N 3.45Å
41V95.7Very high93.1Very high0 Ų031.8 Ų31.80%017%0.174CC..EExtended strand (participates in β ladder)trans-123.1156.8172-54.20000110.4L9 I11 W62 W100 L101L9-V41 HydrophobicContact CB-CG2 3.79Å; L9-V41 HydrophobicContact CD2-CG2 3.85Å; L9-V41 HydrophobicContact CG-CG2 4.29Å; L9-V41 PolarHBondContact N-O 3.39Å; L9-V41 PolarHBondContact O-N 3.03Å; I11-V41 HydrophobicContact CD1-CG1 4.33Å; I11-V41 HydrophobicContact CD1-CG2 4.45Å; V41-W62 HydrophobicContact CG1-CH2 4.22Å; V41-W62 HydrophobicContact CG1-CZ3 3.56Å; V41-W100 HydrophobicContact CB-CB 4.38Å; V41-W100 HydrophobicContact CB-CE3 4.16Å; V41-W100 HydrophobicContact CG1-CE3 3.66Å; V41-W100 HydrophobicContact CG1-CZ3 4.15Å; V41-W100 HydrophobicContact CG2-CB 4.39Å; V41-L101 CarbonylContact C-O 3.57Å; V41-L101 VanDerWaalsContact CA-O 3.26Å; V41-L101 WeakPolarHBondContact CA-O 3.3Å
42L96.4Very high93.5Very high11 Ų1137.3 Ų37.36%0.05819%0.192CC..EExtended strand (participates in β ladder)trans-102.9139.3173.7-60.1173.1000109M1 L6 W100 L101 E103 M109M1-L42 HydrophobicContact CE-CB 3.58Å; M1-L42 WeakPolarHBondContact CE-O 3.45Å; M1-L42 VanDerWaalsContact SD-O 3.32Å; L6-L42 HydrophobicContact CB-CB 4.41Å; L6-L42 HydrophobicContact CB-CD2 4.46Å; L6-L42 HydrophobicContact CD1-CB 4.38Å; L6-L42 HydrophobicContact CD1-CD1 3.92Å; L42-W100 VanDerWaalsContact O-CA 3.22Å; L42-W100 WeakPolarHBondContact O-CA 3.24Å; L42-L101 PolarHBondContact N-O 2.78Å; L42-L101 PolarHBondContact O-N 2.83Å; L42-L101 VanDerWaalsContact O-N 3.17Å; L42-E103 HydrophobicContact CD1-CB 4.27Å; L42-E103 HydrophobicContact CD1-CG 4.37Å; L42-E103 HydrophobicContact CG-CB 4.12Å; L42-M109 HydrophobicContact CD1-CE 4.08Å
43I96.6Very high93.8Very high0 Ų036.1 Ų36.10%019%0.19CC..EExtended strand (participates in β ladder)trans-129.1160170.958.8168.3000109.5L6 V7 L9 A48 L51 W100L6-I43 WeakPolarHBondContact CA-O 3.48Å; V7-I43 HydrophobicContact CB-CG1 4.24Å; V7-I43 PolarHBondContact N-O 3.3Å; V7-I43 WeakPolarHBondContact O-CG1 3.5Å; V7-I43 PolarHBondContact O-N 3.47Å; L9-I43 HydrophobicContact CB-CD1 4.48Å; L9-I43 HydrophobicContact CB-CG1 4.49Å; L9-I43 HydrophobicContact CD1-CD1 4.05Å; L9-I43 HydrophobicContact CD1-CG2 4.44Å; I43-A48 HydrophobicContact CD1-CB 3.77Å; I43-A48 HydrophobicContact CG1-CB 4.26Å; I43-L51 HydrophobicContact CD1-CD1 3.95Å; I43-W100 HydrophobicContact CG2-CB 4.17Å
44E94.7Very high94.2Very high5 Ų537.6 Ų37.62%0.02321%0.212CC..EExtended strand (participates in β ladder)trans-75.5144.5178.4-61.9-171.1164.900111.2M1 C2 L6 V46 D47 A48 K166 T203M1-E44 VanDerWaalsContact C-OE1 3.31Å; M1-E44 WeakPolarHBondContact CA-OE1 3.12Å; M1-E44 HydrophobicContact CB-CG 3.96Å; M1-E44 WeakPolarHBondContact CB-OE1 3.42Å; M1-E44 HydrophobicContact CG-CG 4.31Å; C2-E44 PolarHBondContact N-OE1 3.04Å; L6-E44 HydrophobicContact CD2-CG 4.27Å; E44-V46 HydrophobicContact CB-CG2 4.09Å; E44-V46 PolarHBondContact O-N 3.05Å; E44-V46 VanDerWaalsContact O-N 3.16Å; E44-D47 WeakPolarHBondContact O-CB 3.08Å; E44-D47 PolarHBondContact O-N 3.37Å; E44-A48 PolarHBondContact O-N 3.2Å; E44-K166 VanDerWaalsContact CD-NZ 3.33Å; E44-K166 WeakPolarHBondContact OE1-CE 2.92Å; E44-K166 IonicContact OE1-NZ 3.67Å; E44-K166 PolarHBondContact OE1-NZ 2.97Å; E44-K166 IonicContact OE2-NZ 3.48Å; E44-K166 PolarHBondContact OE2-NZ 3.2Å; E44-T203 WeakPolarHBondContact OE2-CG2 3.16Å
45Q95.3Very high94.6Very high32 Ų3236.9 Ų36.915%0.1521%0.209CC..Hα-helixtrans-52.6-39-179.7-172.171.255.800113.5N5 V7 D47 A48 N49 V78N5-Q45 HydrophobicContact CB-CB 3.64Å; N5-Q45 HydrophobicContact CB-CG 4.27Å; N5-Q45 VanDerWaalsContact O-CB 3.27Å; N5-Q45 WeakPolarHBondContact O-CB 3.43Å; N5-Q45 PolarHBondContact O-N 3.29Å; V7-Q45 HydrophobicContact CG2-CB 4.34Å; Q45-D47 PolarHBondContact O-N 3.39Å; Q45-A48 PolarHBondContact O-N 3.24Å; Q45-N49 PolarHBondContact NE2-OD1 2.81Å; Q45-N49 WeakPolarHBondContact O-CB 3.19Å; Q45-N49 PolarHBondContact O-N 3.26Å; Q45-V78 VanDerWaalsContact NE2-N 3.11Å; Q45-V78 PolarHBondContact NE2-O 3.02Å; Q45-V78 PolarHBondContact OE1-O 3.1Å
46V93.3Very high94.9Very high66 Ų6638.6 Ų38.640%0.422%0.221SC..Hα-helixtrans-61.7-34.6179.3-64.90000111.9E44 L50 T203E44-V46 HydrophobicContact CB-CG2 4.09Å; E44-V46 PolarHBondContact O-N 3.05Å; E44-V46 VanDerWaalsContact O-N 3.16Å; V46-L50 WeakPolarHBondContact O-CG 3.43Å; V46-T203 HydrophobicContact CG2-CG2 3.39Å
47D94.8Very high95.1Very high2 Ų237.7 Ų37.71%0.01122%0.216CC..Hα-helixtrans-77.7-43.6174.9-73.4-18.4000110.7E44 Q45 N49 L50 F98 R165E44-D47 WeakPolarHBondContact O-CB 3.08Å; E44-D47 PolarHBondContact O-N 3.37Å; Q45-D47 PolarHBondContact O-N 3.39Å; D47-N49 PolarHBondContact O-N 3.24Å; D47-L50 WeakPolarHBondContact O-CB 3.37Å; D47-L50 PolarHBondContact O-N 3.06Å; D47-L50 VanDerWaalsContact O-N 3.1Å; D47-F98 HydrophobicContact CB-CD1 3.8Å; D47-F98 HydrophobicContact CB-CD2 4.02Å; D47-F98 HydrophobicContact CB-CE1 3.77Å; D47-F98 HydrophobicContact CB-CE2 3.95Å; D47-F98 HydrophobicContact CB-CG 3.95Å; D47-F98 HydrophobicContact CB-CZ 3.85Å; D47-F98 VanDerWaalsContact O-CZ 3.29Å; D47-F98 WeakPolarHBondContact O-CZ 3.38Å; D47-R165 IonicContact OD1-CZ 3.29Å; D47-R165 VanDerWaalsContact OD1-CZ 3.31Å; D47-R165 IonicContact OD1-NH1 3.66Å; D47-R165 PolarHBondContact OD1-NH1 3.02Å; D47-R165 IonicContact OD1-NH2 3.45Å; D47-R165 PolarHBondContact OD1-NH2 2.76Å; D47-R165 IonicContact OD2-CZ 3.96Å; D47-R165 IonicContact OD2-NH1 3.47Å; D47-R165 PolarHBondContact OD2-NH1 2.96Å; D47-R165 IonicContact OD2-NH2 3.59Å
48A96.1Very high95.3Very high0 Ų037.4 Ų37.40%022%0.216CC..Hα-helixtrans-57.7-39.7178.300000111.8V7 I43 E44 Q45 L50 L51 V78V7-A48 HydrophobicContact CB-CB 3.87Å; V7-A48 HydrophobicContact CG1-CB 3.99Å; V7-A48 HydrophobicContact CG2-CB 3.77Å; I43-A48 HydrophobicContact CD1-CB 3.77Å; I43-A48 HydrophobicContact CG1-CB 4.26Å; E44-A48 PolarHBondContact O-N 3.2Å; Q45-A48 PolarHBondContact O-N 3.24Å; A48-L50 PolarHBondContact O-N 3.2Å; A48-L51 VanDerWaalsContact O-CB 3.3Å; A48-L51 WeakPolarHBondContact O-CB 3.46Å; A48-L51 PolarHBondContact O-N 3.4Å; A48-V78 HydrophobicContact CB-CB 4.01Å; A48-V78 HydrophobicContact CB-CG1 4.13Å; A48-V78 HydrophobicContact CB-CG2 4.48Å; A48-V78 WeakPolarHBondContact O-CG2 3.28Å
49N94.7Very high95.4Very high61 Ų6137.2 Ų37.233%0.32621%0.214SC..THydrogen-bonded Turntrans-63.9-23.1-179.8-75.3-12.4000113.6Q45 D47 L51 R72 V78Q45-N49 PolarHBondContact NE2-OD1 2.81Å; Q45-N49 WeakPolarHBondContact O-CB 3.19Å; Q45-N49 PolarHBondContact O-N 3.26Å; D47-N49 PolarHBondContact O-N 3.24Å; N49-L51 VanDerWaalsContact C-N 3.27Å; N49-L51 PolarHBondContact O-N 2.79Å; N49-R72 PolarHBondContact O-NH2 3.1Å; N49-V78 PolarHBondContact OD1-N 2.66Å
50L94.9Very high95.3Very high99 Ų9935.8 Ų35.852%0.51820%0.204SC..THydrogen-bonded Turntrans-80.8-4176.3-58.8173000113.4V46 D47 A48 L96 F98V46-L50 WeakPolarHBondContact O-CG 3.43Å; D47-L50 WeakPolarHBondContact O-CB 3.37Å; D47-L50 PolarHBondContact O-N 3.06Å; D47-L50 VanDerWaalsContact O-N 3.1Å; A48-L50 PolarHBondContact O-N 3.2Å; L50-L96 HydrophobicContact CB-CD1 3.96Å; L50-L96 HydrophobicContact CD1-CD1 4.34Å; L50-F98 HydrophobicContact CB-CZ 4.41Å
51L95.9Very high95Very high1 Ų135.5 Ų35.51%0.00521%0.205CC..  trans-85.9141.3-175.1-66177.6000113.2I43 A48 N49 V57 I67 V70 R72 V81 F98I43-L51 HydrophobicContact CD1-CD1 3.95Å; A48-L51 VanDerWaalsContact O-CB 3.3Å; A48-L51 WeakPolarHBondContact O-CB 3.46Å; A48-L51 PolarHBondContact O-N 3.4Å; N49-L51 VanDerWaalsContact C-N 3.27Å; N49-L51 PolarHBondContact O-N 2.79Å; L51-V57 HydrophobicContact CD2-CB 4.48Å; L51-V57 HydrophobicContact CD2-CG1 3.53Å; L51-V57 HydrophobicContact CD2-CG2 4.26Å; L51-I67 HydrophobicContact CD1-CD1 4.13Å; L51-I67 HydrophobicContact CD2-CD1 4.03Å; L51-I67 HydrophobicContact CD2-CG1 3.86Å; L51-V70 HydrophobicContact CB-CG2 4.04Å; L51-R72 PolarHBondContact O-NH2 2.82Å; L51-R72 VanDerWaalsContact O-NH2 3.07Å; L51-V81 HydrophobicContact CD1-CB 4.41Å; L51-V81 HydrophobicContact CD1-CG1 3.81Å; L51-V81 HydrophobicContact CD1-CG2 3.8Å; L51-F98 HydrophobicContact CD1-CE2 4.11Å; L51-F98 HydrophobicContact CD2-CD2 4.45Å; L51-F98 HydrophobicContact CD2-CE2 3.41Å; L51-F98 VanDerWaalsContact CD2-CE2 3.41Å; L51-F98 HydrophobicContact CD2-CZ 3.98Å; L51-F98 HydrophobicContact CG-CE2 3.8Å; L51-F98 HydrophobicContact CG-CZ 4.4Å
52E94.7Very high94.8Very high144 Ų14437.2 Ų37.267%0.67321%0.212SC*.  trans-132.2151.3175-63.8-177.9173.800110.1G54 A55 I67E52-G54 PolarHBondContact O-N 2.77Å; E52-A55 WeakPolarHBondContact O-CB 3.46Å; E52-A55 PolarHBondContact O-N 2.9Å; E52-A55 VanDerWaalsContact O-N 3.1Å; E52-I67 WeakPolarHBondContact O-CB 3.47Å
53N95.8Very high94.6Very high98 Ų9836.9 Ų36.952%0.52421%0.211SC..THydrogen-bonded Turntrans-61.5131.8177.3-71.7-5.8000110.5A55 D69 V70N53-A55 VanDerWaalsContact C-N 3.29Å; N53-A55 PolarHBondContact O-N 2.59Å; N53-D69 VanDerWaalsContact OD1-C 3.29Å; N53-D69 VanDerWaalsContact OD1-CA 3.24Å; N53-D69 WeakPolarHBondContact OD1-CA 3.26Å; N53-V70 PolarHBondContact OD1-N 3.44Å
54G95.7Very high94.6Very high52 Ų5236.9 Ų36.954%0.53621%0.211SC..THydrogen-bonded Turntrans84.8-8.5-176.500000114.8E52 I67E52-G54 PolarHBondContact O-N 2.77Å; G54-I67 WeakPolarHBondContact CA-O 3.46Å; G54-I67 PolarHBondContact N-O 3.17Å
55A95.5Very high94.7Very high31 Ų3136.6 Ų36.626%0.25621%0.21SC..  trans-64143.4176.800000111.6E52 N53 V66 I67E52-A55 WeakPolarHBondContact O-CB 3.46Å; E52-A55 PolarHBondContact O-N 2.9Å; E52-A55 VanDerWaalsContact O-N 3.1Å; N53-A55 VanDerWaalsContact C-N 3.29Å; N53-A55 PolarHBondContact O-N 2.59Å; A55-V66 WeakPolarHBondContact O-CA 3.47Å; A55-I67 HydrophobicContact CB-CG1 4.41Å; A55-I67 PolarHBondContact O-N 2.94Å
56T96.5Very high94.8Very high50 Ų5035.5 Ų35.531%0.30721%0.205SC..EExtended strand (participates in β ladder)trans-99.2123.9169.8-60.30000109.3N64 I65 T95T56-N64 HydrophobicContact CG2-CB 4.16Å; T56-I65 WeakPolarHBondContact CA-O 3.28Å; T56-T95 HydrophobicContact CG2-CG2 4.08Å
57V96.5Very high95Very high2 Ų232.4 Ų32.41%0.01219%0.186CC..EExtended strand (participates in β ladder)trans-126.7153.8176.4-58.50000110.4L51 N64 I65 I67 L96 F98L51-V57 HydrophobicContact CD2-CB 4.48Å; L51-V57 HydrophobicContact CD2-CG1 3.53Å; L51-V57 HydrophobicContact CD2-CG2 4.26Å; V57-N64 WeakPolarHBondContact O-CA 3.46Å; V57-I65 HydrophobicContact CG2-CD1 3.66Å; V57-I65 HydrophobicContact CG2-CG1 3.37Å; V57-I65 PolarHBondContact N-O 2.93Å; V57-I65 PolarHBondContact O-N 3.48Å; V57-I67 HydrophobicContact CG2-CD1 3.95Å; V57-I67 HydrophobicContact CG2-CG1 4.46Å; V57-L96 HydrophobicContact CG1-CB 4.21Å; V57-F98 HydrophobicContact CB-CE2 4.49Å; V57-F98 HydrophobicContact CG1-CE2 4.28Å; V57-F98 HydrophobicContact CG2-CD2 4.41Å
58T96.2Very high95.1Very high10 Ų1034.8 Ų34.86%0.06120%0.201CC..EExtended strand (participates in β ladder)trans-103.1119.4178.2-53.70000109.7N64 Y92 T95 L96 K97 F98T58-N64 WeakPolarHBondContact CB-OD1 3.26Å; T58-N64 PolarHBondContact OG1-OD1 2.8Å; T58-Y92 HydrophobicContact CG2-CD1 3.75Å; T58-Y92 HydrophobicContact CG2-CE1 4.35Å; T58-Y92 HydrophobicContact CG2-CG 4.45Å; T58-T95 WeakPolarHBondContact OG1-CB 3.26Å; T58-T95 PolarHBondContact OG1-OG1 3.48Å; T58-L96 PolarHBondContact N-O 3.05Å; T58-K97 CarbonylContact O-C 3.56Å; T58-K97 VanDerWaalsContact O-CA 3.3Å; T58-K97 WeakPolarHBondContact O-CA 3.3Å; T58-F98 PolarHBondContact O-N 3.13Å
59L94.8Very high95.1Very high0 Ų037.4 Ų37.40%022%0.215CC..EExtended strand (participates in β ladder)trans-78.5120.6165-66.8-172.4000108.9I11 N61 W62 G63 I65 F98 W100I11-L59 HydrophobicContact CD1-CD1 3.96Å; L59-N61 PolarHBondContact O-N 2.78Å; L59-W62 HydrophobicContact CB-CB 3.87Å; L59-W62 HydrophobicContact CD1-CD2 4.21Å; L59-W62 HydrophobicContact CD1-CE3 3.77Å; L59-W62 HydrophobicContact CD1-CZ3 4.43Å; L59-W62 PolarHBondContact O-N 2.78Å; L59-G63 PolarHBondContact N-O 2.82Å; L59-G63 PolarHBondContact O-N 2.9Å; L59-I65 HydrophobicContact CD1-CD1 4.04Å; L59-I65 HydrophobicContact CD1-CG2 3.96Å; L59-I65 HydrophobicContact CD2-CD1 4.08Å; L59-I65 HydrophobicContact CG-CD1 3.9Å; L59-I65 HydrophobicContact CG-CG1 4.32Å; L59-I65 HydrophobicContact CG-CG2 4.17Å; L59-F98 HydrophobicContact CD2-CB 4.26Å; L59-W100 HydrophobicContact CB-CG 4.44Å; L59-W100 HydrophobicContact CD1-CG 4.47Å; L59-W100 HydrophobicContact CD2-CB 4.37Å; L59-W100 HydrophobicContact CD2-CG 4.29Å
60V91.6Very high95.3Very high25 Ų2535.6 Ų35.615%0.15221%0.206CC..THydrogen-bonded Turntrans-56.6128.7-177.31740000109.8W62 K97 F98 W100 Q164V60-W62 PolarHBondContact O-N 2.91Å; V60-K97 HydrophobicContact CG2-CB 4.3Å; V60-F98 WeakPolarHBondContact CG2-O 3.46Å; V60-F98 PolarHBondContact N-O 3.01Å; V60-W100 PolarHBondContact O-NE1 2.93Å; V60-Q164 HydrophobicContact CG1-CG 4.34Å
61N88.9Confident95.4Very high56 Ų5633.4 Ų33.430%0.29920%0.197SC..THydrogen-bonded Turntrans60.914.8-176.4-58.5-15000116.3V21 M35 Y37 L59V21-N61 HydrophobicContact CG1-CB 4.3Å; M35-N61 HydrophobicContact CE-CB 4.07Å; M35-N61 HydrophobicContact SD-CB 3.87Å; Y37-N61 PolarHBondContact OH-O 2.86Å; L59-N61 PolarHBondContact O-N 2.78Å
62W91.4Very high95.4Very high36 Ų3638.5 Ų38.514%0.13622%0.216CC..THydrogen-bonded Turntrans-119.2-57.5170.6-167.9-15.4000111.3I11 Y37 G38 V41 L59 V60 L85 W100I11-W62 HydrophobicContact CD1-CE3 4.3Å; I11-W62 HydrophobicContact CD1-CH2 3.57Å; I11-W62 HydrophobicContact CD1-CZ2 3.98Å; I11-W62 HydrophobicContact CD1-CZ3 3.78Å; Y37-W62 HydrophobicContact CD1-CB 4.46Å; Y37-W62 AromaticContact CD1-CD1 4Å; Y37-W62 AromaticContact CD1-CD2 3.4Å; Y37-W62 HydrophobicContact CD1-CD2 3.4Å; Y37-W62 VanDerWaalsContact CD1-CD2 3.4Å; Y37-W62 AromaticContact CD1-CE2 3.49Å; Y37-W62 VanDerWaalsContact CD1-CE2 3.49Å; Y37-W62 AromaticContact CD1-CE3 3.65Å; Y37-W62 HydrophobicContact CD1-CE3 3.65Å; Y37-W62 AromaticContact CD1-CG 3.77Å; Y37-W62 HydrophobicContact CD1-CG 3.77Å; Y37-W62 HydrophobicContact CD1-CH2 4.03Å; Y37-W62 AromaticContact CD1-CZ2 3.85Å; Y37-W62 HydrophobicContact CD1-CZ2 3.85Å; Y37-W62 AromaticContact CD1-CZ3 3.9Å; Y37-W62 HydrophobicContact CD1-CZ3 3.9Å; Y37-W62 AromaticContact CD1-NE1 3.87Å; Y37-W62 HydrophobicContact CE1-CB 3.9Å; Y37-W62 AromaticContact CE1-CD1 3.91Å; Y37-W62 AromaticContact CE1-CD2 3.77Å; Y37-W62 HydrophobicContact CE1-CD2 3.77Å; Y37-W62 HydrophobicContact CE1-CE3 4.17Å; Y37-W62 AromaticContact CE1-CG 3.62Å; Y37-W62 HydrophobicContact CE1-CG 3.62Å; Y37-W62 HydrophobicContact CG-CZ2 4.44Å; G38-W62 WeakPolarHBondContact O-CH2 3.4Å; V41-W62 HydrophobicContact CG1-CH2 4.22Å; V41-W62 HydrophobicContact CG1-CZ3 3.56Å; L59-W62 HydrophobicContact CB-CB 3.87Å; L59-W62 HydrophobicContact CD1-CD2 4.21Å; L59-W62 HydrophobicContact CD1-CE3 3.77Å; L59-W62 HydrophobicContact CD1-CZ3 4.43Å; L59-W62 PolarHBondContact O-N 2.78Å; V60-W62 PolarHBondContact O-N 2.91Å; W62-L85 HydrophobicContact CZ2-CD2 4.12Å; W62-W100 HydrophobicContact CB-CZ2 3.81Å; W62-W100 HydrophobicContact CD2-CH2 4.23Å; W62-W100 HydrophobicContact CD2-CZ2 4.1Å; W62-W100 AromaticContact CE3-CD2 3.89Å; W62-W100 HydrophobicContact CE3-CD2 3.89Å; W62-W100 AromaticContact CE3-CE2 3.65Å; W62-W100 AromaticContact CE3-CE3 3.85Å; W62-W100 HydrophobicContact CE3-CE3 3.85Å; W62-W100 AromaticContact CE3-CH2 3.38Å; W62-W100 HydrophobicContact CE3-CH2 3.38Å; W62-W100 AromaticContact CE3-CZ2 3.42Å; W62-W100 HydrophobicContact CE3-CZ2 3.42Å; W62-W100 VanDerWaalsContact CE3-CZ2 3.42Å; W62-W100 AromaticContact CE3-CZ3 3.59Å; W62-W100 HydrophobicContact CE3-CZ3 3.59Å; W62-W100 HydrophobicContact CG-CZ2 4.3Å; W62-W100 HydrophobicContact CZ3-CD2 4.32Å; W62-W100 AromaticContact CZ3-CE3 3.83Å; W62-W100 HydrophobicContact CZ3-CE3 3.83Å; W62-W100 AromaticContact CZ3-CH2 3.68Å; W62-W100 HydrophobicContact CZ3-CH2 3.68Å; W62-W100 HydrophobicContact CZ3-CZ2 4.19Å; W62-W100 AromaticContact CZ3-CZ3 3.48Å; W62-W100 HydrophobicContact CZ3-CZ3 3.48Å; W62-W100 VanDerWaalsContact CZ3-CZ3 3.48Å
63G93.4Very high95.4Very high4 Ų433.5 Ų33.54%0.04120%0.197CC..EExtended strand (participates in β ladder)trans142.5-169.1-178.100000113.2L59L59-G63 PolarHBondContact N-O 2.82Å; L59-G63 PolarHBondContact O-N 2.9Å
64N96.2Very high95.3Very high0 Ų036.1 Ų36.10%022%0.216CC..EExtended strand (participates in β ladder)trans-79.7139.7179.6-77.9-22.7000111.2T56 V57 T58 N86 N89 N91T56-N64 HydrophobicContact CG2-CB 4.16Å; V57-N64 WeakPolarHBondContact O-CA 3.46Å; T58-N64 WeakPolarHBondContact CB-OD1 3.26Å; T58-N64 PolarHBondContact OG1-OD1 2.8Å; N64-N86 CarbonylContact O-C 3.59Å; N64-N86 WeakPolarHBondContact O-CA 3.36Å; N64-N86 PolarHBondContact O-N 2.88Å; N64-N89 HydrophobicContact CB-CB 4.5Å; N64-N89 PolarHBondContact ND2-O 2.77Å; N64-N91 PolarHBondContact ND2-O 3.36Å
65I96.4Very high95.1Very high0 Ų040.3 Ų40.30%023%0.226CC..EExtended strand (participates in β ladder)trans-124.7153.217066172.2000109L9 T56 V57 L59 I67 A83 R84 L85L9-I65 HydrophobicContact CD1-CD1 3.77Å; L9-I65 HydrophobicContact CD2-CD1 4.11Å; T56-I65 WeakPolarHBondContact CA-O 3.28Å; V57-I65 HydrophobicContact CG2-CD1 3.66Å; V57-I65 HydrophobicContact CG2-CG1 3.37Å; V57-I65 PolarHBondContact N-O 2.93Å; V57-I65 PolarHBondContact O-N 3.48Å; L59-I65 HydrophobicContact CD1-CD1 4.04Å; L59-I65 HydrophobicContact CD1-CG2 3.96Å; L59-I65 HydrophobicContact CD2-CD1 4.08Å; L59-I65 HydrophobicContact CG-CD1 3.9Å; L59-I65 HydrophobicContact CG-CG1 4.32Å; L59-I65 HydrophobicContact CG-CG2 4.17Å; I65-I67 HydrophobicContact CD1-CD1 4.03Å; I65-I67 HydrophobicContact CG1-CD1 4.37Å; I65-A83 HydrophobicContact CB-CB 4.24Å; I65-A83 HydrophobicContact CD1-CB 3.84Å; I65-A83 HydrophobicContact CG1-CB 4.35Å; I65-R84 CarbonylContact C-O 3.55Å; I65-R84 VanDerWaalsContact CA-O 3.26Å; I65-R84 WeakPolarHBondContact CA-O 3.39Å; I65-R84 WeakPolarHBondContact CB-O 3.5Å; I65-L85 HydrophobicContact CG2-CD2 3.81Å
66V96.6Very high94.9Very high8 Ų840.6 Ų40.65%0.04823%0.232CC..EExtended strand (participates in β ladder)trans-112.7122.4172.6-175.10000108.7A55 T68 A83 R84 N86A55-V66 WeakPolarHBondContact O-CA 3.47Å; V66-T68 PolarHBondContact O-N 3.07Å; V66-A83 VanDerWaalsContact O-CA 3.26Å; V66-A83 WeakPolarHBondContact O-CA 3.22Å; V66-A83 WeakPolarHBondContact O-CB 3.47Å; V66-R84 HydrophobicContact CB-CG 4.12Å; V66-R84 VanDerWaalsContact CG1-NH1 3.3Å; V66-R84 PolarHBondContact N-O 3.15Å; V66-R84 PolarHBondContact O-N 2.84Å; V66-N86 HydrophobicContact CG2-CB 3.9Å
67I97.5Very high94.7Very high1 Ų141.8 Ų41.81%0.00524%0.237CC..EExtended strand (participates in β ladder)trans-68.2128.1178.6-53.8-51.2000109.2L51 E52 G54 A55 V57 I65 V70 V81 A83L51-I67 HydrophobicContact CD1-CD1 4.13Å; L51-I67 HydrophobicContact CD2-CD1 4.03Å; L51-I67 HydrophobicContact CD2-CG1 3.86Å; E52-I67 WeakPolarHBondContact O-CB 3.47Å; G54-I67 WeakPolarHBondContact CA-O 3.46Å; G54-I67 PolarHBondContact N-O 3.17Å; A55-I67 HydrophobicContact CB-CG1 4.41Å; A55-I67 PolarHBondContact O-N 2.94Å; V57-I67 HydrophobicContact CG2-CD1 3.95Å; V57-I67 HydrophobicContact CG2-CG1 4.46Å; I65-I67 HydrophobicContact CD1-CD1 4.03Å; I65-I67 HydrophobicContact CG1-CD1 4.37Å; I67-V70 HydrophobicContact CG2-CG2 3.5Å; I67-V81 HydrophobicContact CD1-CG1 3.96Å; I67-V81 HydrophobicContact CG2-CG1 4.08Å; I67-A83 HydrophobicContact CD1-CB 4.02Å
68T97.1Very high94.7Very high52 Ų5241.8 Ų41.832%0.31924%0.237SC..EExtended strand (participates in β ladder)trans-105-32.2-179.851.70000112.1V66 K82 A83 R84V66-T68 PolarHBondContact O-N 3.07Å; T68-K82 PolarHBondContact N-O 3.31Å; T68-K82 WeakPolarHBondContact OG1-CB 3.31Å; T68-K82 PolarHBondContact OG1-O 2.97Å; T68-K82 VanDerWaalsContact OG1-O 3.07Å; T68-A83 PolarHBondContact OG1-N 3.06Å; T68-R84 HydrophobicContact CG2-CG 4.31Å
69D97.3Very high94.8Very high56 Ų5644.5 Ų44.530%0.29925%0.254SS..EExtended strand (participates in β ladder)trans-153.5144179.1-170.949.5000111.5N53 V81 K82N53-D69 VanDerWaalsContact OD1-C 3.29Å; N53-D69 VanDerWaalsContact OD1-CA 3.24Å; N53-D69 WeakPolarHBondContact OD1-CA 3.26Å; D69-V81 CarbonylContact O-C 3.51Å; D69-V81 WeakPolarHBondContact O-CA 3.34Å; D69-K82 HydrophobicContact CB-CB 4.03Å; D69-K82 HydrophobicContact CB-CD 4.18Å; D69-K82 HydrophobicContact CB-CG 4.31Å; D69-K82 PolarHBondContact N-O 3.42Å; D69-K82 PolarHBondContact O-N 3.02Å
70V97.7Very high94.9Very high22 Ų2245.8 Ų45.813%0.13326%0.262CS..EExtended strand (participates in β ladder)trans-131.9110.8175.8-178.60000108.1L51 N53 I67 R72 V78L51-V70 HydrophobicContact CB-CG2 4.04Å; N53-V70 PolarHBondContact OD1-N 3.44Å; I67-V70 HydrophobicContact CG2-CG2 3.5Å; V70-R72 HydrophobicContact CG1-CG 4.37Å; V70-V78 HydrophobicContact CG1-CB 4.41Å; V70-V78 HydrophobicContact CG1-CG1 3.75Å; V70-V78 HydrophobicContact CG1-CG2 3.75Å
71T97.3Very high95.2Very high53 Ų5344.6 Ų44.633%0.32526%0.255SS..EExtended strand (participates in β ladder)trans-92.3133.7177.3-450000110V78 T79 S80T71-V78 CarbonylContact O-C 3.48Å; T71-V78 WeakPolarHBondContact O-CA 3.39Å; T71-V78 WeakPolarHBondContact O-CG1 3.44Å; T71-T79 PolarHBondContact O-N 3.4Å; T71-T79 PolarHBondContact O-OG1 2.85Å; T71-S80 VanDerWaalsContact CB-OG 3.31Å; T71-S80 WeakPolarHBondContact CB-OG 2.77Å; T71-S80 PolarHBondContact N-O 3.07Å; T71-S80 PolarHBondContact O-N 2.88Å; T71-S80 PolarHBondContact OG1-OG 2.86Å; T71-S80 VanDerWaalsContact OG1-OG 3.13Å
72R96.7Very high95.6Very high109 Ų10946.2 Ų46.241%0.41126%0.26SS..EExtended strand (participates in β ladder)trans-123147.1-179.5-65.1175.4-177.1-93.60.8111N49 L51 V70 G76 N77 V78N49-R72 PolarHBondContact O-NH2 3.1Å; L51-R72 PolarHBondContact O-NH2 2.82Å; L51-R72 VanDerWaalsContact O-NH2 3.07Å; V70-R72 HydrophobicContact CG1-CG 4.37Å; R72-G76 PolarHBondContact NH1-O 3.27Å; R72-N77 CarbonylContact C-O 3.54Å; R72-N77 VanDerWaalsContact CA-O 3.23Å; R72-N77 WeakPolarHBondContact CA-O 3.46Å; R72-V78 HydrophobicContact CG-CG2 3.99Å
73S94.4Very high95.9Very high38 Ų3844.5 Ų44.527%0.26625%0.253SS..  trans-72.7172.3170.9730000111.3D75 G76 N77S73-D75 PolarHBondContact O-N 3.44Å; S73-D75 PolarHBondContact OG-N 3.27Å; S73-G76 PolarHBondContact O-N 3.3Å; S73-N77 PolarHBondContact N-O 2.95Å
74V93.6Very high96Very high153 Ų15349.8 Ų49.893%0.92727%0.272SS*.THydrogen-bonded Turntrans-58.7-31.4174-177.70000111.6G76V74-G76 PolarHBondContact O-N 3.3Å
75D91.5Very high95.9Very high140 Ų14051.1 Ų51.175%0.74928%0.279SS*.THydrogen-bonded Turntrans-80-0.1178.2-50.8-52.9000113.4S73S73-D75 PolarHBondContact O-N 3.44Å; S73-D75 PolarHBondContact OG-N 3.27Å
76G91.4Very high95.8Very high37 Ų3753.4 Ų53.438%0.38129%0.291SS..SBendtrans88.3-4.8177.300000115.7R72 S73 V74R72-G76 PolarHBondContact NH1-O 3.27Å; S73-G76 PolarHBondContact O-N 3.3Å; V74-G76 PolarHBondContact O-N 3.3Å
77N93.2Very high95.6Very high75 Ų7557 Ų5740%0.40131%0.309SS..  trans-73.8138.5176.6-71.5-41.4000111.3R72 S73 T79R72-N77 CarbonylContact C-O 3.54Å; R72-N77 VanDerWaalsContact CA-O 3.23Å; R72-N77 WeakPolarHBondContact CA-O 3.46Å; S73-N77 PolarHBondContact N-O 2.95Å; N77-T79 PolarHBondContact O-N 2.79Å
78V96.6Very high95.4Very high2 Ų265.8 Ų65.81%0.01235%0.35CS..EExtended strand (participates in β ladder)trans-68.3127.6174.3-177.60000110.2V7 Q45 A48 N49 V70 T71 R72 V81V7-V78 HydrophobicContact CG1-CG1 3.9Å; V7-V78 WeakPolarHBondContact CG2-O 3.44Å; Q45-V78 VanDerWaalsContact NE2-N 3.11Å; Q45-V78 PolarHBondContact NE2-O 3.02Å; Q45-V78 PolarHBondContact OE1-O 3.1Å; A48-V78 HydrophobicContact CB-CB 4.01Å; A48-V78 HydrophobicContact CB-CG1 4.13Å; A48-V78 HydrophobicContact CB-CG2 4.48Å; A48-V78 WeakPolarHBondContact O-CG2 3.28Å; N49-V78 PolarHBondContact OD1-N 2.66Å; V70-V78 HydrophobicContact CG1-CB 4.41Å; V70-V78 HydrophobicContact CG1-CG1 3.75Å; V70-V78 HydrophobicContact CG1-CG2 3.75Å; T71-V78 CarbonylContact O-C 3.48Å; T71-V78 WeakPolarHBondContact O-CA 3.39Å; T71-V78 WeakPolarHBondContact O-CG1 3.44Å; R72-V78 HydrophobicContact CG-CG2 3.99Å; V78-V81 HydrophobicContact CG1-CG2 3.62Å
79T96.8Very high95.2Very high68 Ų6865.8 Ų65.842%0.41735%0.348SS..EExtended strand (participates in β ladder)trans-104.3-28.2179.853.50000112.9P8 T71 N77P8-T79 WeakPolarHBondContact CD-O 2.77Å; T71-T79 PolarHBondContact O-N 3.4Å; T71-T79 PolarHBondContact O-OG1 2.85Å; N77-T79 PolarHBondContact O-N 2.79Å
80S97.2Very high95Very high26 Ų2667.8 Ų67.818%0.18236%0.363CS..EExtended strand (participates in β ladder)trans-158.8151.5173.357.40000111.7P8 T71P8-S80 WeakPolarHBondContact O-CA 2.86Å; T71-S80 VanDerWaalsContact CB-OG 3.31Å; T71-S80 WeakPolarHBondContact CB-OG 2.77Å; T71-S80 PolarHBondContact N-O 3.07Å; T71-S80 PolarHBondContact O-N 2.88Å; T71-S80 PolarHBondContact OG1-OG 2.86Å; T71-S80 VanDerWaalsContact OG1-OG 3.13Å
81V97.9Very high94.8Very high0 Ų070.9 Ų70.90%038%0.379CS..EExtended strand (participates in β ladder)trans-126.2141.7177.6-179.80000108.9V7 P8 L9 F10 L51 I67 D69 V78V7-V81 HydrophobicContact CG1-CG2 4.3Å; P8-V81 PolarHBondContact O-N 3.22Å; L9-V81 CarbonylContact C-O 3.45Å; L9-V81 WeakPolarHBondContact CA-O 3.33Å; L9-V81 HydrophobicContact CB-CB 4.17Å; L9-V81 HydrophobicContact CD1-CB 4.35Å; L9-V81 HydrophobicContact CD1-CG1 3.97Å; L9-V81 HydrophobicContact CG-CB 4.01Å; L9-V81 HydrophobicContact CG-CG1 3.9Å; F10-V81 PolarHBondContact N-O 3.45Å; L51-V81 HydrophobicContact CD1-CB 4.41Å; L51-V81 HydrophobicContact CD1-CG1 3.81Å; L51-V81 HydrophobicContact CD1-CG2 3.8Å; I67-V81 HydrophobicContact CD1-CG1 3.96Å; I67-V81 HydrophobicContact CG2-CG1 4.08Å; D69-V81 CarbonylContact O-C 3.51Å; D69-V81 WeakPolarHBondContact O-CA 3.34Å; V78-V81 HydrophobicContact CG1-CG2 3.62Å
82K97.6Very high94.5Very high91 Ų9173.1 Ų73.140%0.39638%0.382SS..EExtended strand (participates in β ladder)trans-116.1143.3167.3-58.4178.3-178.6166.80109.6F10 T68 D69F10-K82 HydrophobicContact CB-CG 4.42Å; F10-K82 CarbonylContact O-C 3.59Å; F10-K82 WeakPolarHBondContact O-CA 3.22Å; T68-K82 PolarHBondContact N-O 3.31Å; T68-K82 WeakPolarHBondContact OG1-CB 3.31Å; T68-K82 PolarHBondContact OG1-O 2.97Å; T68-K82 VanDerWaalsContact OG1-O 3.07Å; D69-K82 HydrophobicContact CB-CB 4.03Å; D69-K82 HydrophobicContact CB-CD 4.18Å; D69-K82 HydrophobicContact CB-CG 4.31Å; D69-K82 PolarHBondContact N-O 3.42Å; D69-K82 PolarHBondContact O-N 3.02Å
83A97.4Very high94.2Very high0 Ų075.8 Ų75.80%040%0.396CS..EExtended strand (participates in β ladder)trans-147.2167.117900000111.5L9 F10 I11 N12 I65 V66 I67 T68L9-A83 HydrophobicContact CD2-CB 4.08Å; F10-A83 PolarHBondContact O-N 2.95Å; I11-A83 WeakPolarHBondContact CA-O 3.5Å; N12-A83 PolarHBondContact N-O 3.31Å; N12-A83 VanDerWaalsContact N-O 3.1Å; I65-A83 HydrophobicContact CB-CB 4.24Å; I65-A83 HydrophobicContact CD1-CB 3.84Å; I65-A83 HydrophobicContact CG1-CB 4.35Å; V66-A83 VanDerWaalsContact O-CA 3.26Å; V66-A83 WeakPolarHBondContact O-CA 3.22Å; V66-A83 WeakPolarHBondContact O-CB 3.47Å; I67-A83 HydrophobicContact CD1-CB 4.02Å; T68-A83 PolarHBondContact OG1-N 3.06Å
84R95.5Very high94Very high115 Ų11582.4 Ų82.443%0.43443%0.429SS..EExtended strand (participates in β ladder)trans-121.4148.9167.766.9-176.6-175.6-78.53.3110I65 V66 T68I65-R84 CarbonylContact C-O 3.55Å; I65-R84 VanDerWaalsContact CA-O 3.26Å; I65-R84 WeakPolarHBondContact CA-O 3.39Å; I65-R84 WeakPolarHBondContact CB-O 3.5Å; V66-R84 HydrophobicContact CB-CG 4.12Å; V66-R84 VanDerWaalsContact CG1-NH1 3.3Å; V66-R84 PolarHBondContact N-O 3.15Å; V66-R84 PolarHBondContact O-N 2.84Å; T68-R84 HydrophobicContact CG2-CG 4.31Å
85L94.7Very high94Very high28 Ų2876.3 Ų76.315%0.14739%0.392CS..EExtended strand (participates in β ladder)trans-66.4143.8172.6-65.3179.1000110I11 D13 Q15 W62 I65 L87I11-L85 HydrophobicContact CD1-CD2 4.36Å; I11-L85 HydrophobicContact CG2-CD1 4.3Å; I11-L85 HydrophobicContact CG2-CD2 3.75Å; I11-L85 HydrophobicContact CG2-CG 3.59Å; D13-L85 HydrophobicContact CB-CB 4.4Å; D13-L85 HydrophobicContact CB-CD1 3.88Å; D13-L85 HydrophobicContact CB-CG 4.05Å; D13-L85 WeakPolarHBondContact OD2-CB 3.48Å; D13-L85 PolarHBondContact OD2-N 3.37Å; Q15-L85 HydrophobicContact CG-CD1 4.03Å; W62-L85 HydrophobicContact CZ2-CD2 4.12Å; I65-L85 HydrophobicContact CG2-CD2 3.81Å; L85-L87 HydrophobicContact CB-CG 4.22Å; L85-L87 HydrophobicContact CD1-CD1 4.33Å; L85-L87 HydrophobicContact CD2-CD2 4.34Å
86N93.9Very high94.1Very high48 Ų4873.6 Ų73.626%0.25738%0.377SS..  trans-138.358.3172.5-173.37.5000108.5N64 V66 E88 N89N64-N86 CarbonylContact O-C 3.59Å; N64-N86 WeakPolarHBondContact O-CA 3.36Å; N64-N86 PolarHBondContact O-N 2.88Å; V66-N86 HydrophobicContact CG2-CB 3.9Å; N86-E88 VanDerWaalsContact C-N 3.26Å; N86-E88 PolarHBondContact O-N 3.04Å; N86-N89 WeakPolarHBondContact O-CB 3.31Å; N86-N89 PolarHBondContact O-N 2.86Å; N86-N89 VanDerWaalsContact O-N 3.15Å; N86-N89 WeakPolarHBondContact OD1-CB 3.45Å
87L92.3Very high94.3Very high82 Ų8277.2 Ų77.243%0.42938%0.382SS..THydrogen-bonded Turntrans-69-25.3-173.1-57.8-177.4000112.8L85 N89L85-L87 HydrophobicContact CB-CG 4.22Å; L85-L87 HydrophobicContact CD1-CD1 4.33Å; L85-L87 HydrophobicContact CD2-CD2 4.34Å; L87-N89 PolarHBondContact O-N 3.22Å
88E93.6Very high94.3Very high187 Ų18773.8 Ų73.887%0.87436%0.364SS*.THydrogen-bonded Turntrans-62.6-30.9173.4-61.3-179.6-176.400111.7N86 T90N86-E88 VanDerWaalsContact C-N 3.26Å; N86-E88 PolarHBondContact O-N 3.04Å; E88-T90 PolarHBondContact O-N 3.47Å
89N93.4Very high94.2Very high51 Ų5174.5 Ų74.527%0.27337%0.368SS..  trans-77.193172.2-177.65.7000110.3N64 N86 L87 N91N64-N89 HydrophobicContact CB-CB 4.5Å; N64-N89 PolarHBondContact ND2-O 2.77Å; N86-N89 WeakPolarHBondContact O-CB 3.31Å; N86-N89 PolarHBondContact O-N 2.86Å; N86-N89 VanDerWaalsContact O-N 3.15Å; N86-N89 WeakPolarHBondContact OD1-CB 3.45Å; L87-N89 PolarHBondContact O-N 3.22Å; N89-N91 VanDerWaalsContact C-N 3.27Å; N89-N91 PolarHBondContact O-N 3.43Å; N89-N91 VanDerWaalsContact OD1-CB 3.31Å; N89-N91 WeakPolarHBondContact OD1-CB 3.38Å; N89-N91 PolarHBondContact OD1-N 2.95Å
90T92.9Very high94.1Very high98 Ų9871.9 Ų71.960%0.60135%0.351SS*.  trans-86.79175.255.90000113.5E88 Y92E88-T90 PolarHBondContact O-N 3.47Å; T90-Y92 WeakPolarHBondContact O-CD2 3.37Å; T90-Y92 WeakPolarHBondContact O-CE2 3.34Å; T90-Y92 PolarHBondContact O-N 3.03Å
91N92.8Very high94Very high88 Ų8871.6 Ų71.647%0.47135%0.347SS..  trans-82.198.6173.6-172.44.3000110.6N64 N89 K93N64-N91 PolarHBondContact ND2-O 3.36Å; N89-N91 VanDerWaalsContact C-N 3.27Å; N89-N91 PolarHBondContact O-N 3.43Å; N89-N91 VanDerWaalsContact OD1-CB 3.31Å; N89-N91 WeakPolarHBondContact OD1-CB 3.38Å; N89-N91 PolarHBondContact OD1-N 2.95Å; N91-K93 VanDerWaalsContact OD1-CB 3.31Å; N91-K93 WeakPolarHBondContact OD1-CB 3.49Å; N91-K93 PolarHBondContact OD1-N 3.2Å
92Y91.6Very high93.8Very high100 Ų10071.9 Ų71.939%0.39235%0.35SS..  trans-948.6175.7-44.4-61.9000113.3T58 T90 T95T58-Y92 HydrophobicContact CG2-CD1 3.75Å; T58-Y92 HydrophobicContact CG2-CE1 4.35Å; T58-Y92 HydrophobicContact CG2-CG 4.45Å; T90-Y92 WeakPolarHBondContact O-CD2 3.37Å; T90-Y92 WeakPolarHBondContact O-CE2 3.34Å; T90-Y92 PolarHBondContact O-N 3.03Å; Y92-T95 PolarHBondContact O-OG1 2.83Å
93K90.9Very high93.6Very high164 Ų16471.3 Ų71.371%0.71335%0.348SS*.THydrogen-bonded Turntrans-81.2140.1176.5-59.5180-179.7177.90108.3N91 T95N91-K93 VanDerWaalsContact OD1-CB 3.31Å; N91-K93 WeakPolarHBondContact OD1-CB 3.49Å; N91-K93 PolarHBondContact OD1-N 3.2Å; K93-T95 PolarHBondContact O-N 3.26Å; K93-T95 VanDerWaalsContact O-N 3.15Å
94N89.1Confident93.3Very high177 Ų17772.9 Ų72.995%0.94736%0.361SS*.THydrogen-bonded Turntrans62.712.7178.4-49.1-32.1000115.5
95T92.9Very high92.9Very high26 Ų2677.3 Ų77.316%0.1639%0.387CS..  trans-94.4146.3171.354.80000110.4T56 T58 Y92 K93T56-T95 HydrophobicContact CG2-CG2 4.08Å; T58-T95 WeakPolarHBondContact OG1-CB 3.26Å; T58-T95 PolarHBondContact OG1-OG1 3.48Å; Y92-T95 PolarHBondContact O-OG1 2.83Å; K93-T95 PolarHBondContact O-N 3.26Å; K93-T95 VanDerWaalsContact O-N 3.15Å
96L95Very high92.6Very high82 Ų8278.7 Ų78.743%0.42939%0.394SS..EExtended strand (participates in β ladder)trans-69.6137167.6-65.7175.6000109.2L50 V57 T58 F98L50-L96 HydrophobicContact CB-CD1 3.96Å; L50-L96 HydrophobicContact CD1-CD1 4.34Å; V57-L96 HydrophobicContact CG1-CB 4.21Å; T58-L96 PolarHBondContact N-O 3.05Å; L96-F98 HydrophobicContact CB-CD1 4.39Å; L96-F98 HydrophobicContact CB-CE1 3.68Å; L96-F98 HydrophobicContact CB-CZ 4.01Å; L96-F98 HydrophobicContact CD1-CE1 4.3Å; L96-F98 HydrophobicContact CD1-CZ 4.1Å
97K94.8Very high92.3Very high114 Ų11476.8 Ų76.850%0.49639%0.385SS..EExtended strand (participates in β ladder)trans-110.1114.4-175.7-63.8-173.7179.5-175.60111.1T58 V60 R165T58-K97 CarbonylContact O-C 3.56Å; T58-K97 VanDerWaalsContact O-CA 3.3Å; T58-K97 WeakPolarHBondContact O-CA 3.3Å; V60-K97 HydrophobicContact CG2-CB 4.3Å; K97-R165 VanDerWaalsContact O-CD 3.3Å; K97-R165 WeakPolarHBondContact O-CD 3.49Å; K97-R165 PolarHBondContact O-NH1 2.84Å
98F94.6Very high92.2Very high2 Ų277.4 Ų77.41%0.00939%0.386CS..EExtended strand (participates in β ladder)trans-109.7139.4-175-62.5-14.1000112.5D47 L50 L51 V57 T58 L59 V60 L96D47-F98 HydrophobicContact CB-CD1 3.8Å; D47-F98 HydrophobicContact CB-CD2 4.02Å; D47-F98 HydrophobicContact CB-CE1 3.77Å; D47-F98 HydrophobicContact CB-CE2 3.95Å; D47-F98 HydrophobicContact CB-CG 3.95Å; D47-F98 HydrophobicContact CB-CZ 3.85Å; D47-F98 VanDerWaalsContact O-CZ 3.29Å; D47-F98 WeakPolarHBondContact O-CZ 3.38Å; L50-F98 HydrophobicContact CB-CZ 4.41Å; L51-F98 HydrophobicContact CD1-CE2 4.11Å; L51-F98 HydrophobicContact CD2-CD2 4.45Å; L51-F98 HydrophobicContact CD2-CE2 3.41Å; L51-F98 VanDerWaalsContact CD2-CE2 3.41Å; L51-F98 HydrophobicContact CD2-CZ 3.98Å; L51-F98 HydrophobicContact CG-CE2 3.8Å; L51-F98 HydrophobicContact CG-CZ 4.4Å; V57-F98 HydrophobicContact CB-CE2 4.49Å; V57-F98 HydrophobicContact CG1-CE2 4.28Å; V57-F98 HydrophobicContact CG2-CD2 4.41Å; T58-F98 PolarHBondContact O-N 3.13Å; L59-F98 HydrophobicContact CD2-CB 4.26Å; V60-F98 WeakPolarHBondContact CG2-O 3.46Å; V60-F98 PolarHBondContact N-O 3.01Å; L96-F98 HydrophobicContact CB-CD1 4.39Å; L96-F98 HydrophobicContact CB-CE1 3.68Å; L96-F98 HydrophobicContact CB-CZ 4.01Å; L96-F98 HydrophobicContact CD1-CE1 4.3Å; L96-F98 HydrophobicContact CD1-CZ 4.1Å
99T94.1Very high92.2Very high17 Ų1770.8 Ų70.810%0.10436%0.356CS..  trans-83.4147.1165.7510000109.3Q164 R165T99-Q164 HydrophobicContact CG2-CB 3.51Å; T99-R165 HydrophobicContact CG2-CB 4.48Å; T99-R165 HydrophobicContact CG2-CG 4.27Å
100W95Very high92.2Very high14 Ų1468.4 Ų68.45%0.05334%0.343CS..  trans-146.9160.5-174.558-82000110.2M35 L36 Y37 V41 L42 I43 L59 V60 W62 A102M35-W100 HydrophobicContact CE-CH2 4.02Å; M35-W100 HydrophobicContact CE-CZ2 3.49Å; M35-W100 VanDerWaalsContact CE-CZ2 3.49Å; M35-W100 HydrophobicContact CG-CH2 4.01Å; M35-W100 HydrophobicContact CG-CZ2 4.28Å; M35-W100 HydrophobicContact SD-CH2 4.15Å; M35-W100 HydrophobicContact SD-CZ2 3.8Å; L36-W100 WeakPolarHBondContact O-CH2 3.31Å; L36-W100 VanDerWaalsContact O-CZ3 3.22Å; L36-W100 WeakPolarHBondContact O-CZ3 3.46Å; Y37-W100 AromaticContact CD1-CH2 3.52Å; Y37-W100 HydrophobicContact CD1-CH2 3.52Å; Y37-W100 HydrophobicContact CD1-CZ2 4.05Å; Y37-W100 HydrophobicContact CD1-CZ3 4.45Å; Y37-W100 AromaticContact CE1-CH2 3.63Å; Y37-W100 HydrophobicContact CE1-CH2 3.63Å; Y37-W100 AromaticContact CE1-CZ2 3.75Å; Y37-W100 HydrophobicContact CE1-CZ2 3.75Å; Y37-W100 HydrophobicContact CG-CH2 4.25Å; V41-W100 HydrophobicContact CB-CB 4.38Å; V41-W100 HydrophobicContact CB-CE3 4.16Å; V41-W100 HydrophobicContact CG1-CE3 3.66Å; V41-W100 HydrophobicContact CG1-CZ3 4.15Å; V41-W100 HydrophobicContact CG2-CB 4.39Å; L42-W100 VanDerWaalsContact O-CA 3.22Å; L42-W100 WeakPolarHBondContact O-CA 3.24Å; I43-W100 HydrophobicContact CG2-CB 4.17Å; L59-W100 HydrophobicContact CB-CG 4.44Å; L59-W100 HydrophobicContact CD1-CG 4.47Å; L59-W100 HydrophobicContact CD2-CB 4.37Å; L59-W100 HydrophobicContact CD2-CG 4.29Å; V60-W100 PolarHBondContact O-NE1 2.93Å; W62-W100 HydrophobicContact CB-CZ2 3.81Å; W62-W100 HydrophobicContact CD2-CH2 4.23Å; W62-W100 HydrophobicContact CD2-CZ2 4.1Å; W62-W100 AromaticContact CE3-CD2 3.89Å; W62-W100 HydrophobicContact CE3-CD2 3.89Å; W62-W100 AromaticContact CE3-CE2 3.65Å; W62-W100 AromaticContact CE3-CE3 3.85Å; W62-W100 HydrophobicContact CE3-CE3 3.85Å; W62-W100 AromaticContact CE3-CH2 3.38Å; W62-W100 HydrophobicContact CE3-CH2 3.38Å; W62-W100 AromaticContact CE3-CZ2 3.42Å; W62-W100 HydrophobicContact CE3-CZ2 3.42Å; W62-W100 VanDerWaalsContact CE3-CZ2 3.42Å; W62-W100 AromaticContact CE3-CZ3 3.59Å; W62-W100 HydrophobicContact CE3-CZ3 3.59Å; W62-W100 HydrophobicContact CG-CZ2 4.3Å; W62-W100 HydrophobicContact CZ3-CD2 4.32Å; W62-W100 AromaticContact CZ3-CE3 3.83Å; W62-W100 HydrophobicContact CZ3-CE3 3.83Å; W62-W100 AromaticContact CZ3-CH2 3.68Å; W62-W100 HydrophobicContact CZ3-CH2 3.68Å; W62-W100 HydrophobicContact CZ3-CZ2 4.19Å; W62-W100 AromaticContact CZ3-CZ3 3.48Å; W62-W100 HydrophobicContact CZ3-CZ3 3.48Å; W62-W100 VanDerWaalsContact CZ3-CZ3 3.48Å; W100-A102 HydrophobicContact CZ3-CB 4.2Å
101L94.6Very high92.3Very high19 Ų1966.2 Ų66.210%0.09933%0.33CS..EExtended strand (participates in β ladder)trans-132.6132.7166.5-66.4176.3000108.6M1 V41 L42 E103 L147 E149M1-L101 HydrophobicContact CE-CB 3.48Å; M1-L101 VanDerWaalsContact CE-CB 3.48Å; M1-L101 HydrophobicContact CE-CD1 3.68Å; M1-L101 HydrophobicContact CE-CG 3.43Å; M1-L101 VanDerWaalsContact CE-CG 3.43Å; M1-L101 HydrophobicContact CG-CD1 4.49Å; M1-L101 HydrophobicContact CG-CG 4.38Å; M1-L101 HydrophobicContact SD-CG 4.3Å; V41-L101 CarbonylContact C-O 3.57Å; V41-L101 VanDerWaalsContact CA-O 3.26Å; V41-L101 WeakPolarHBondContact CA-O 3.3Å; L42-L101 PolarHBondContact N-O 2.78Å; L42-L101 PolarHBondContact O-N 2.83Å; L42-L101 VanDerWaalsContact O-N 3.17Å; L101-E103 PolarHBondContact O-N 2.79Å; L101-L147 HydrophobicContact CD1-CB 3.92Å; L101-L147 WeakPolarHBondContact CD1-O 3.37Å; L101-E149 HydrophobicContact CD2-CB 3.85Å
102A94Very high92.5Very high7 Ų762.3 Ų62.36%0.05831%0.309CS..EExtended strand (participates in β ladder)trans-65133.1170.500000110.2L36 W100 A107 M109L36-A102 HydrophobicContact CB-CB 4.27Å; L36-A102 HydrophobicContact CD2-CB 4.16Å; L36-A102 HydrophobicContact CG-CB 3.95Å; L36-A102 VanDerWaalsContact O-CB 3.27Å; L36-A102 WeakPolarHBondContact O-CB 3.39Å; W100-A102 HydrophobicContact CZ3-CB 4.2Å; A102-A107 WeakPolarHBondContact O-CB 3.4Å; A102-M109 WeakPolarHBondContact O-CE 3.18Å
103E92.5Very high92.8Very high79 Ų7959.1 Ų59.137%0.36930%0.3SS..  trans-100.3107.9171.8-166-173.4-105.600109K40 L42 L101 M109K40-E103 HydrophobicContact CD-CB 4.42Å; K40-E103 WeakPolarHBondContact CD-OE2 3.44Å; K40-E103 WeakPolarHBondContact CE-OE2 3.22Å; K40-E103 HydrophobicContact CG-CB 4.36Å; K40-E103 IonicContact NZ-OE2 2.97Å; K40-E103 PolarHBondContact NZ-OE2 3.02Å; K40-E103 PolarHBondContact O-N 3.45Å; L42-E103 HydrophobicContact CD1-CB 4.27Å; L42-E103 HydrophobicContact CD1-CG 4.37Å; L42-E103 HydrophobicContact CG-CB 4.12Å; L101-E103 PolarHBondContact O-N 2.79Å; E103-M109 HydrophobicContact CB-CE 4.16Å; E103-M109 HydrophobicContact CG-CE 4.17Å
104A90.5Very high93Very high32 Ų3251.3 Ų51.326%0.26427%0.266SS..  trans-150.4160.7176.900000109.3L36 D106 A107L36-A104 HydrophobicContact CD2-CB 4.03Å; A104-D106 WeakPolarHBondContact CB-OD1 3.46Å; A104-D106 PolarHBondContact O-N 2.96Å; A104-A107 HydrophobicContact CB-CB 4.46Å; A104-A107 WeakPolarHBondContact O-CB 3.32Å; A104-A107 PolarHBondContact O-N 2.73Å
105E87.2Confident93.3Very high209 Ų20942.9 Ų42.998%0.97722%0.221SC*.THydrogen-bonded Turntrans-60.2-34.3178.8-65.9-175171.300112.2
106D88.5Confident93.3Very high56 Ų5644.1 Ų44.130%0.29922%0.223SC..THydrogen-bonded Turntrans-89.75.4179.373.6-38.6000112.9H16 R18 A104 E108H16-D106 IonicContact CE1-OD1 2.93Å; H16-D106 PolarHBondContact CE1-OD1 3.26Å; H16-D106 VanDerWaalsContact CE1-OD1 3.29Å; H16-D106 IonicContact NE2-OD1 2.59Å; H16-D106 PolarHBondContact NE2-OD1 3.36Å; H16-D106 IonicContact NE2-OD2 3.4Å; R18-D106 IonicContact CZ-OD2 2.93Å; R18-D106 IonicContact NE-OD2 3.1Å; R18-D106 PolarHBondContact NE-OD2 2.87Å; R18-D106 VanDerWaalsContact NH2-CB 3.28Å; R18-D106 PolarHBondContact NH2-O 2.81Å; R18-D106 IonicContact NH2-OD2 3.02Å; R18-D106 PolarHBondContact NH2-OD2 2.79Å; A104-D106 WeakPolarHBondContact CB-OD1 3.46Å; A104-D106 PolarHBondContact O-N 2.96Å; D106-E108 WeakPolarHBondContact O-CG 3.17Å; D106-E108 PolarHBondContact O-N 2.99Å
107A88.4Confident93.2Very high9 Ų944.6 Ų44.67%0.07422%0.222CC..  trans-62.9-18.2-176.200000114.9L36 A102 A104 M109L36-A107 HydrophobicContact CD2-CB 3.8Å; A102-A107 WeakPolarHBondContact O-CB 3.4Å; A104-A107 HydrophobicContact CB-CB 4.46Å; A104-A107 WeakPolarHBondContact O-CB 3.32Å; A104-A107 PolarHBondContact O-N 2.73Å; A107-M109 HydrophobicContact CB-CE 4.2Å; A107-M109 HydrophobicContact CB-CG 4.03Å; A107-M109 PolarHBondContact O-N 3.41Å
108E90.4Very high93Very high95 Ų9542.5 Ų42.544%0.44422%0.216SC..  trans50.734.4176.9-65.6168.4-97.400113.2R18 D106 V110 A150 R153R18-E108 IonicContact CZ-OE1 3.11Å; R18-E108 IonicContact NH1-OE1 2.66Å; R18-E108 PolarHBondContact NH1-OE1 2.85Å; R18-E108 IonicContact NH2-OE1 2.95Å; R18-E108 PolarHBondContact NH2-OE1 3.39Å; D106-E108 WeakPolarHBondContact O-CG 3.17Å; D106-E108 PolarHBondContact O-N 2.99Å; E108-V110 PolarHBondContact O-N 2.84Å; E108-A150 HydrophobicContact CB-CB 3.84Å; E108-R153 PolarHBondContact O-NE 3.16Å; E108-R153 VanDerWaalsContact O-NE 3.11Å; E108-R153 PolarHBondContact O-NH2 3.25Å
109M92.5Very high92.8Very high48 Ų4848.8 Ų48.824%0.23625%0.25CC..PPolyproline II helixtrans-51.3138.9-174.6-65.7-172.3-174.800111.7L42 A102 E103 A107 L147 G148 R153L42-M109 HydrophobicContact CD1-CE 4.08Å; A102-M109 WeakPolarHBondContact O-CE 3.18Å; E103-M109 HydrophobicContact CB-CE 4.16Å; E103-M109 HydrophobicContact CG-CE 4.17Å; A107-M109 HydrophobicContact CB-CE 4.2Å; A107-M109 HydrophobicContact CB-CG 4.03Å; A107-M109 PolarHBondContact O-N 3.41Å; M109-L147 HydrophobicContact SD-CD1 4.09Å; M109-G148 WeakPolarHBondContact CA-O 3.42Å; M109-R153 PolarHBondContact O-NH2 3.15Å
110V94.1Very high92.8Very high0 Ų052.8 Ų52.80%027%0.274CS..EExtended strand (participates in β ladder)trans-102.1122.7-176.6-176.80000108.9E108 V112 G148 E149 M152 R153 Y175 L188E108-V110 PolarHBondContact O-N 2.84Å; V110-V112 HydrophobicContact CG1-CG2 4.29Å; V110-V112 PolarHBondContact O-N 3.07Å; V110-G148 PolarHBondContact N-O 2.92Å; V110-G148 PolarHBondContact O-N 2.93Å; V110-E149 WeakPolarHBondContact CG2-O 3.01Å; V110-M152 HydrophobicContact CB-CB 4.29Å; V110-M152 HydrophobicContact CG1-CB 4.44Å; V110-M152 HydrophobicContact CG2-CB 4.2Å; V110-R153 HydrophobicContact CG2-CG 3.4Å; V110-R153 VanDerWaalsContact CG2-CG 3.4Å; V110-Y175 HydrophobicContact CG1-CD2 3.83Å; V110-Y175 HydrophobicContact CG1-CG 3.81Å; V110-L188 HydrophobicContact CG1-CB 4.25Å
111P95.6Very high92.7Very high53 Ų5354.6 Ų54.634%0.34428%0.284SS..EExtended strand (participates in β ladder)trans-69.1128.9169.328.5-32.2000109.6Y175 P187 L188P111-Y175 HydrophobicContact CG-CD2 4.21Å; P111-Y175 HydrophobicContact CG-CE2 3.83Å; P111-P187 HydrophobicContact CB-CB 4.21Å; P111-P187 HydrophobicContact CG-CB 4.38Å; P111-P187 WeakPolarHBondContact O-CA 3.23Å; P111-P187 WeakPolarHBondContact O-CB 3.42Å; P111-L188 PolarHBondContact O-N 3.03Å
112V96.6Very high92.6Very high5 Ų557.8 Ų57.83%0.0331%0.308CS..EExtended strand (participates in β ladder)trans-125.9137.4-177.2-1760000109.1V110 M146 M152 L188 L190V110-V112 HydrophobicContact CG1-CG2 4.29Å; V110-V112 PolarHBondContact O-N 3.07Å; V112-M146 HydrophobicContact CB-CB 4Å; V112-M146 HydrophobicContact CG1-CB 4.47Å; V112-M146 PolarHBondContact N-O 3.42Å; V112-M146 PolarHBondContact O-N 2.93Å; V112-M152 HydrophobicContact CG2-CE 4.22Å; V112-M152 HydrophobicContact CG2-SD 4.24Å; V112-L188 CarbonylContact C-O 3.49Å; V112-L188 VanDerWaalsContact CA-O 3.3Å; V112-L188 WeakPolarHBondContact CA-O 3.34Å; V112-L188 HydrophobicContact CG1-CB 4.39Å; V112-L188 HydrophobicContact CG1-CD2 4.33Å; V112-L188 HydrophobicContact CG1-CG 4.46Å; V112-L188 HydrophobicContact CG2-CB 4.15Å; V112-L188 HydrophobicContact CG2-CD2 4.11Å; V112-L190 HydrophobicContact CG1-CD1 3.68Å; V112-L190 HydrophobicContact CG1-CG 3.97Å
113V96.7Very high92.5Very high33 Ų3361.1 Ų61.120%0.232%0.321CS..EExtended strand (participates in β ladder)trans-113108167.9178.50000107.6N143 P187 L188 V189 L190V113-N143 HydrophobicContact CG1-CB 4.25Å; V113-P187 HydrophobicContact CG2-CB 4.1Å; V113-P187 HydrophobicContact CG2-CG 3.87Å; V113-L188 PolarHBondContact N-O 2.77Å; V113-V189 WeakPolarHBondContact O-CA 3.49Å; V113-L190 PolarHBondContact O-N 2.96Å
114A95.7Very high92.4Very high0 Ų062.6 Ų62.60%035%0.347CS..EExtended strand (participates in β ladder)trans-93.6127.1174.400000109.4N143 F144 M146 F169 L190A114-N143 CarbonylContact O-C 3.57Å; A114-N143 WeakPolarHBondContact O-CA 3.43Å; A114-F144 PolarHBondContact N-O 3.48Å; A114-F144 PolarHBondContact O-N 3.3Å; A114-M146 HydrophobicContact CB-SD 3.51Å; A114-M146 VanDerWaalsContact CB-SD 3.51Å; A114-F169 HydrophobicContact CB-CD1 4.37Å; A114-F169 HydrophobicContact CB-CE1 3.87Å; A114-F169 HydrophobicContact CB-CZ 4.46Å; A114-L190 CarbonylContact C-O 3.53Å; A114-L190 WeakPolarHBondContact CA-O 3.48Å
115S95.3Very high92.5Very high0 Ų068.9 Ų68.90%037%0.371CS..EExtended strand (participates in β ladder)trans-110.3124.5177.9-44.20000109.5R141 H142 N143 L190 D192S115-R141 PolarHBondContact OG-NH2 2.97Å; S115-H142 CarbonylContact C-O 3.55Å; S115-H142 WeakPolarHBondContact CA-O 3.4Å; S115-N143 WeakPolarHBondContact CB-OD1 3.47Å; S115-N143 PolarHBondContact OG-OD1 3.06Å; S115-L190 PolarHBondContact N-O 3.33Å; S115-D192 WeakPolarHBondContact O-CB 3.47Å; S115-D192 PolarHBondContact O-N 2.84Å
116R93Very high92.7Very high53 Ų5362.3 Ų62.320%0.234%0.342CS..EExtended strand (participates in β ladder)trans-100.2143.7168.5175.5169.3-104-162.4-18.5109.5R141 H142 F144 D192R116-R141 WeakPolarHBondContact O-CA 3.13Å; R116-H142 PolarHBondContact N-O 3.16Å; R116-H142 PolarHBondContact O-N 2.96Å; R116-F144 HydrophobicContact CB-CE2 3.97Å; R116-D192 HydrophobicContact CB-CB 4.31Å; R116-D192 WeakPolarHBondContact CG-OD2 3.36Å; R116-D192 IonicContact CZ-OD2 3.99Å; R116-D192 IonicContact NE-OD2 3.72Å; R116-D192 PolarHBondContact NE-OD2 3.43Å; R116-D192 IonicContact NH2-OD2 3.77Å
117F92.9Very high92.9Very high92 Ų9261.3 Ų61.340%0.40435%0.345SS..EExtended strand (participates in β ladder)trans-118.2131.8-178.3-57.7-88.7000110.6S140 R141 F191F117-S140 CarbonylContact C-O 3.55Å; F117-S140 VanDerWaalsContact CA-O 3.26Å; F117-S140 WeakPolarHBondContact CA-O 3.37Å; F117-R141 HydrophobicContact CD1-CB 4.17Å; F117-R141 HydrophobicContact CD1-CG 4.12Å; F117-R141 HydrophobicContact CE1-CB 4.23Å; F117-R141 HydrophobicContact CE1-CG 3.77Å; F117-R141 HydrophobicContact CZ-CG 4.44Å; F117-F191 HydrophobicContact CE2-CB 3.69Å; F117-F191 AromaticContact CE2-CD1 3.75Å; F117-F191 HydrophobicContact CE2-CD1 3.75Å; F117-F191 HydrophobicContact CE2-CD2 4.28Å; F117-F191 HydrophobicContact CE2-CE1 4.49Å; F117-F191 AromaticContact CE2-CG 3.63Å; F117-F191 HydrophobicContact CE2-CG 3.63Å; F117-F191 HydrophobicContact CZ-CB 4.35Å; F117-F191 AromaticContact CZ-CD1 3.64Å; F117-F191 HydrophobicContact CZ-CD1 3.64Å; F117-F191 HydrophobicContact CZ-CD2 4.16Å; F117-F191 AromaticContact CZ-CE1 3.93Å; F117-F191 HydrophobicContact CZ-CE1 3.93Å; F117-F191 HydrophobicContact CZ-CE2 4.41Å; F117-F191 AromaticContact CZ-CG 3.78Å; F117-F191 HydrophobicContact CZ-CG 3.78Å; F117-F191 HydrophobicContact CZ-CZ 4.32Å
118D90.9Very high93.2Very high70 Ų7071.2 Ų71.237%0.37439%0.386SS..  trans-91.8177.3170.4-66.6-26.5000110.7V120 S140 H142D118-V120 PolarHBondContact O-N 2.75Å; D118-S140 PolarHBondContact N-O 2.96Å; D118-H142 IonicContact OD2-CD2 2.74Å; D118-H142 PolarHBondContact OD2-CD2 2.97Å; D118-H142 IonicContact OD2-CE1 3.48Å; D118-H142 IonicContact OD2-NE2 2.95Å; D118-H142 PolarHBondContact OD2-NE2 3.21Å
119N91.1Very high93.3Very high133 Ų13374.7 Ų74.771%0.71141%0.408SS*.  trans-62.2132.2172.5-65.3-47.4000111I121 C137N119-I121 WeakPolarHBondContact CB-O 3.27Å; N119-I121 PolarHBondContact O-N 2.86Å; N119-C137 VanDerWaalsContact O-CB 3.23Å; N119-C137 WeakPolarHBondContact O-CB 3.43Å
120V92.6Very high93.4Very high101 Ų10175.5 Ų75.561%0.61241%0.411SS*.SBendtrans-62.6-27.1176.2-178.60000111.7D118 C137D118-V120 PolarHBondContact O-N 2.75Å; V120-C137 PolarHBondContact O-N 2.86Å
121I93.8Very high93.4Very high53 Ų5378.7 Ų78.727%0.27243%0.428SS..BIsolated β-bridgetrans-112.9124.9175-55.7-61.8000108.9N119 K123 L126 F132 Y135 V136N119-I121 WeakPolarHBondContact CB-O 3.27Å; N119-I121 PolarHBondContact O-N 2.86Å; I121-K123 WeakPolarHBondContact CG2-O 3.26Å; I121-K123 PolarHBondContact O-N 2.78Å; I121-L126 HydrophobicContact CG2-CD2 4.35Å; I121-F132 HydrophobicContact CD1-CB 4.47Å; I121-F132 HydrophobicContact CD1-CD2 4.49Å; I121-Y135 WeakPolarHBondContact CA-O 3.31Å; I121-V136 HydrophobicContact CD1-CG2 4.45Å
122S91.9Very high93.2Very high86 Ų8681.5 Ų81.560%0.60144%0.435SS*.SBendtrans-67.5-19-178.8570000114Y135S122-Y135 PolarHBondContact N-O 2.98Å; S122-Y135 PolarHBondContact OG-O 3.37Å
123K91.9Very high93.1Very high76 Ų7687.1 Ų87.133%0.3346%0.459SS..SBendtrans-114.9120.7-178.8-168179.3-178.3-166.30111.2I121 Q125 L126 E130 Y135I121-K123 WeakPolarHBondContact CG2-O 3.26Å; I121-K123 PolarHBondContact O-N 2.78Å; K123-Q125 VanDerWaalsContact C-N 3.25Å; K123-Q125 WeakPolarHBondContact CD-O 3.42Å; K123-Q125 WeakPolarHBondContact CE-O 3.35Å; K123-Q125 WeakPolarHBondContact CG-O 3.47Å; K123-Q125 PolarHBondContact O-N 2.72Å; K123-L126 HydrophobicContact CB-CD2 4.23Å; K123-L126 HydrophobicContact CD-CD2 4.26Å; K123-E130 IonicContact NZ-OE1 2.66Å; K123-E130 PolarHBondContact NZ-OE1 2.82Å; K123-E130 IonicContact NZ-OE2 2.69Å; K123-E130 PolarHBondContact NZ-OE2 3.12Å; K123-Y135 HydrophobicContact CB-CD1 3.65Å; K123-Y135 HydrophobicContact CB-CE1 4.19Å; K123-Y135 HydrophobicContact CB-CG 4.19Å; K123-Y135 HydrophobicContact CD-CD1 3.96Å; K123-Y135 HydrophobicContact CD-CE1 3.62Å; K123-Y135 HydrophobicContact CG-CD1 4.44Å
124A91.2Very high93Very high110 Ų11091.7 Ų91.791%0.90948%0.483SS*.SBendtrans-60.1-30.8-177.200000114.3
125Q91.8Very high92.9Very high164 Ų16494.4 Ų94.477%0.76649%0.493SS*.SBendtrans-138.5117.3178.7-67.1-177.7-9.300110.3K123K123-Q125 VanDerWaalsContact C-N 3.25Å; K123-Q125 WeakPolarHBondContact CD-O 3.42Å; K123-Q125 WeakPolarHBondContact CE-O 3.35Å; K123-Q125 WeakPolarHBondContact CG-O 3.47Å; K123-Q125 PolarHBondContact O-N 2.72Å
126L92.5Very high92.9Very high71 Ų7196.4 Ų96.437%0.37251%0.505SS..  trans-82.7140.7174.3-61.7175000110.6I121 K123 E130 F132 Y135I121-L126 HydrophobicContact CG2-CD2 4.35Å; K123-L126 HydrophobicContact CB-CD2 4.23Å; K123-L126 HydrophobicContact CD-CD2 4.26Å; L126-E130 WeakPolarHBondContact CA-OE2 3.3Å; L126-F132 HydrophobicContact CD1-CB 3.53Å; L126-Y135 HydrophobicContact CD2-CD1 4.34Å; L126-Y135 HydrophobicContact CD2-CD2 3.34Å; L126-Y135 HydrophobicContact CD2-CE2 3.85Å; L126-Y135 HydrophobicContact CD2-CG 3.62Å
127G93.2Very high92.9Very high35 Ų3595.4 Ų95.436%0.36151%0.506SS..  trans-73.7162.317200000112N129 E130G127-N129 PolarHBondContact O-N 2.62Å; G127-N129 VanDerWaalsContact O-N 3.08Å; G127-E130 PolarHBondContact N-OE2 3.05Å; G127-E130 PolarHBondContact O-N 2.66Å
128K92.9Very high92.8Very high217 Ų217100.9 Ų100.994%0.94353%0.526SS*.THydrogen-bonded Turntrans-59.3-24.7-175.5-65.2-176.2180-177.20115
129N93.4Very high92.8Very high168 Ų168101.8 Ų101.890%0.89853%0.531SS*.THydrogen-bonded Turntrans-115.311.9-175.6-58.2-23.7000112.4G127G127-N129 PolarHBondContact O-N 2.62Å; G127-N129 VanDerWaalsContact O-N 3.08Å
130E94.9Very high92.9Very high66 Ų6696.9 Ų96.931%0.30851%0.507SS..  trans-91.3133.2178.7-72.3179.7172.500109.7K123 L126 G127 Y135K123-E130 IonicContact NZ-OE1 2.66Å; K123-E130 PolarHBondContact NZ-OE1 2.82Å; K123-E130 IonicContact NZ-OE2 2.69Å; K123-E130 PolarHBondContact NZ-OE2 3.12Å; L126-E130 WeakPolarHBondContact CA-OE2 3.3Å; G127-E130 PolarHBondContact N-OE2 3.05Å; G127-E130 PolarHBondContact O-N 2.66Å; E130-Y135 HydrophobicContact CB-CE2 3.86Å; E130-Y135 VanDerWaalsContact CD-OH 3.24Å; E130-Y135 HydrophobicContact CG-CE2 4.15Å; E130-Y135 PolarHBondContact OE1-OH 2.85Å
131D93.3Very high93Very high66 Ų6697.4 Ų97.435%0.35350%0.498SS..  trans-83.6125.2170.8-168.9-18.7000108.7K133 D134 Y135D131-K133 PolarHBondContact O-N 2.92Å; D131-K133 VanDerWaalsContact O-N 3.09Å; D131-K133 WeakPolarHBondContact OD1-CG 3.1Å; D131-K133 PolarHBondContact OD1-N 2.79Å; D131-K133 IonicContact OD2-NZ 3.31Å; D131-D134 WeakPolarHBondContact O-CB 3.47Å; D131-D134 PolarHBondContact O-N 3.29Å; D131-Y135 WeakPolarHBondContact O-CD2 3.47Å
132F92.8Very high92.9Very high112 Ų11295.7 Ų95.749%0.49149%0.488SS..G310 helixtrans-57.9-25.517973.2-88.4000112.5I121 L126 D134 Y135 V136I121-F132 HydrophobicContact CD1-CB 4.47Å; I121-F132 HydrophobicContact CD1-CD2 4.49Å; L126-F132 HydrophobicContact CD1-CB 3.53Å; F132-D134 PolarHBondContact O-N 3.42Å; F132-Y135 CarbonylContact O-C 3.6Å; F132-Y135 PolarHBondContact O-N 2.85Å; F132-V136 HydrophobicContact CD2-CG2 4.45Å; F132-V136 PolarHBondContact O-N 2.78Å
133K93.9Very high93Very high123 Ų12395.9 Ų95.954%0.53548%0.483SS..G310 helixtrans-58.9-31.4177.3-66.7175.3-167158.80112.7D131 Y135D131-K133 PolarHBondContact O-N 2.92Å; D131-K133 VanDerWaalsContact O-N 3.09Å; D131-K133 WeakPolarHBondContact OD1-CG 3.1Å; D131-K133 PolarHBondContact OD1-N 2.79Å; D131-K133 IonicContact OD2-NZ 3.31Å; K133-Y135 PolarHBondContact O-N 3.5Å
134D94.6Very high93.1Very high130 Ų13093.5 Ų93.570%0.69547%0.473SS*.G310 helixtrans-72.8-13.8178-62.1-29000112.3D131 F132D131-D134 WeakPolarHBondContact O-CB 3.47Å; D131-D134 PolarHBondContact O-N 3.29Å; F132-D134 PolarHBondContact O-N 3.42Å
135Y94.3Very high93.3Very high57 Ų5793.4 Ų93.422%0.22445%0.453CS..G310 helixtrans-116.57.6-175.3-60.7-83.9000113.5I121 S122 K123 L126 E130 D131 F132 K133 C137I121-Y135 WeakPolarHBondContact CA-O 3.31Å; S122-Y135 PolarHBondContact N-O 2.98Å; S122-Y135 PolarHBondContact OG-O 3.37Å; K123-Y135 HydrophobicContact CB-CD1 3.65Å; K123-Y135 HydrophobicContact CB-CE1 4.19Å; K123-Y135 HydrophobicContact CB-CG 4.19Å; K123-Y135 HydrophobicContact CD-CD1 3.96Å; K123-Y135 HydrophobicContact CD-CE1 3.62Å; K123-Y135 HydrophobicContact CG-CD1 4.44Å; L126-Y135 HydrophobicContact CD2-CD1 4.34Å; L126-Y135 HydrophobicContact CD2-CD2 3.34Å; L126-Y135 HydrophobicContact CD2-CE2 3.85Å; L126-Y135 HydrophobicContact CD2-CG 3.62Å; E130-Y135 HydrophobicContact CB-CE2 3.86Å; E130-Y135 VanDerWaalsContact CD-OH 3.24Å; E130-Y135 HydrophobicContact CG-CE2 4.15Å; E130-Y135 PolarHBondContact OE1-OH 2.85Å; D131-Y135 WeakPolarHBondContact O-CD2 3.47Å; F132-Y135 CarbonylContact O-C 3.6Å; F132-Y135 PolarHBondContact O-N 2.85Å; K133-Y135 PolarHBondContact O-N 3.5Å; Y135-C137 PolarHBondContact O-N 3.38Å
136V94.1Very high93.4Very high42 Ų4286 Ų8626%0.25542%0.418SS..BIsolated β-bridgetrans-63126.5176.8175.80000110.4I121 F132 Y138I121-V136 HydrophobicContact CD1-CG2 4.45Å; F132-V136 HydrophobicContact CD2-CG2 4.45Å; F132-V136 PolarHBondContact O-N 2.78Å; V136-Y138 HydrophobicContact CB-CE2 4.14Å; V136-Y138 HydrophobicContact CG1-CD1 4.21Å; V136-Y138 HydrophobicContact CG1-CD2 4.44Å; V136-Y138 HydrophobicContact CG1-CE1 3.99Å; V136-Y138 HydrophobicContact CG1-CE2 4.22Å; V136-Y138 HydrophobicContact CG1-CG 4.44Å; V136-Y138 WeakPolarHBondContact O-CD2 3.23Å; V136-Y138 PolarHBondContact O-N 3.32Å
137C92.8Very high93.5Very high32 Ų3284.3 Ų84.322%0.21641%0.41CS..  trans-84.496.7172.8-170.80000110N119 V120 Y135 D139 S140N119-C137 VanDerWaalsContact O-CB 3.23Å; N119-C137 WeakPolarHBondContact O-CB 3.43Å; V120-C137 PolarHBondContact O-N 2.86Å; Y135-C137 PolarHBondContact O-N 3.38Å; C137-D139 VanDerWaalsContact C-N 3.27Å; C137-D139 PolarHBondContact O-N 2.91Å; C137-S140 WeakPolarHBondContact O-CB 3.46Å; C137-S140 PolarHBondContact O-OG 2.71Å
138Y91.5Very high93.5Very high206 Ų20682.8 Ų82.881%0.80839%0.394SS*.SBendtrans-70.8-21.8178.5-66.5-77.8000113.4V136V136-Y138 HydrophobicContact CB-CE2 4.14Å; V136-Y138 HydrophobicContact CG1-CD1 4.21Å; V136-Y138 HydrophobicContact CG1-CD2 4.44Å; V136-Y138 HydrophobicContact CG1-CE1 3.99Å; V136-Y138 HydrophobicContact CG1-CE2 4.22Å; V136-Y138 HydrophobicContact CG1-CG 4.44Å; V136-Y138 WeakPolarHBondContact O-CD2 3.23Å; V136-Y138 PolarHBondContact O-N 3.32Å
139D91.6Very high93.5Very high90 Ų9074.4 Ų74.448%0.48136%0.358SS..  trans-107.656.5176.3-168.928.4000110.8C137 H142 Q209C137-D139 VanDerWaalsContact C-N 3.27Å; C137-D139 PolarHBondContact O-N 2.91Å; D139-H142 PolarHBondContact O-CE1 2.84Å; D139-H142 PolarHBondContact O-NE2 2.9Å; D139-H142 IonicContact OD1-CE1 3.85Å; D139-H142 IonicContact OD2-CE1 3.37Å; D139-Q209 PolarHBondContact OD2-NE2 2.8Å
140S92.3Very high93.5Very high30 Ų3067.3 Ų67.321%0.2132%0.323CS..  trans-98.13.7-175.547.70000114.2F117 D118 C137F117-S140 CarbonylContact C-O 3.55Å; F117-S140 VanDerWaalsContact CA-O 3.26Å; F117-S140 WeakPolarHBondContact CA-O 3.37Å; D118-S140 PolarHBondContact N-O 2.96Å; C137-S140 WeakPolarHBondContact O-CB 3.46Å; C137-S140 PolarHBondContact O-OG 2.71Å
141R93.7Very high93.3Very high111 Ų11165 Ų6542%0.41932%0.315SS..EExtended strand (participates in β ladder)trans-129.6115.4178.6179.6-176173.4170.63.6110.1S115 R116 F117 N143S115-R141 PolarHBondContact OG-NH2 2.97Å; R116-R141 WeakPolarHBondContact O-CA 3.13Å; F117-R141 HydrophobicContact CD1-CB 4.17Å; F117-R141 HydrophobicContact CD1-CG 4.12Å; F117-R141 HydrophobicContact CE1-CB 4.23Å; F117-R141 HydrophobicContact CE1-CG 3.77Å; F117-R141 HydrophobicContact CZ-CG 4.44Å; R141-N143 PolarHBondContact NE-OD1 3.1Å; R141-N143 PolarHBondContact NH2-OD1 2.83Å
142H93.4Very high93.3Very high17 Ų1762.7 Ų62.78%0.07930%0.302CS..EExtended strand (participates in β ladder)trans-107.3115.2178.1-57-63.4000109.5S115 R116 D118 D139 F144 Q209S115-H142 CarbonylContact C-O 3.55Å; S115-H142 WeakPolarHBondContact CA-O 3.4Å; R116-H142 PolarHBondContact N-O 3.16Å; R116-H142 PolarHBondContact O-N 2.96Å; D118-H142 IonicContact OD2-CD2 2.74Å; D118-H142 PolarHBondContact OD2-CD2 2.97Å; D118-H142 IonicContact OD2-CE1 3.48Å; D118-H142 IonicContact OD2-NE2 2.95Å; D118-H142 PolarHBondContact OD2-NE2 3.21Å; D139-H142 PolarHBondContact O-CE1 2.84Å; D139-H142 PolarHBondContact O-NE2 2.9Å; D139-H142 IonicContact OD1-CE1 3.85Å; D139-H142 IonicContact OD2-CE1 3.37Å; H142-F144 HydrophobicContact CB-CE2 3.7Å; H142-F144 HydrophobicContact CB-CZ 3.84Å; H142-F144 WeakPolarHBondContact O-CD2 3.27Å; H142-F144 WeakPolarHBondContact O-CE2 3.18Å; H142-Q209 PolarHBondContact CE1-NE2 3.33Å; H142-Q209 VanDerWaalsContact CE1-NE2 3.31Å
143N93.8Very high93.4Very high90 Ų9060.5 Ų60.548%0.48129%0.291SS..EExtended strand (participates in β ladder)trans-95.9137.3177.5-62.8-30.2000110.2V113 A114 S115 R141V113-N143 HydrophobicContact CG1-CB 4.25Å; A114-N143 CarbonylContact O-C 3.57Å; A114-N143 WeakPolarHBondContact O-CA 3.43Å; S115-N143 WeakPolarHBondContact CB-OD1 3.47Å; S115-N143 PolarHBondContact OG-OD1 3.06Å; R141-N143 PolarHBondContact NE-OD1 3.1Å; R141-N143 PolarHBondContact NH2-OD1 2.83Å
144F93.1Very high93.3Very high27 Ų2760.4 Ų60.412%0.11830%0.296CS..EExtended strand (participates in β ladder)trans-124.3123.9178.2-56.2-88.7000109.2A114 R116 H142 L205A114-F144 PolarHBondContact N-O 3.48Å; A114-F144 PolarHBondContact O-N 3.3Å; R116-F144 HydrophobicContact CB-CE2 3.97Å; H142-F144 HydrophobicContact CB-CE2 3.7Å; H142-F144 HydrophobicContact CB-CZ 3.84Å; H142-F144 WeakPolarHBondContact O-CD2 3.27Å; H142-F144 WeakPolarHBondContact O-CE2 3.18Å; F144-L205 HydrophobicContact CD1-CG 4.17Å; F144-L205 HydrophobicContact CD2-CD2 3.48Å; F144-L205 VanDerWaalsContact CD2-CD2 3.48Å; F144-L205 HydrophobicContact CD2-CG 4.04Å; F144-L205 HydrophobicContact CE1-CB 4.23Å; F144-L205 HydrophobicContact CE1-CG 4.32Å; F144-L205 HydrophobicContact CE2-CB 4.33Å; F144-L205 HydrophobicContact CE2-CD2 3.72Å; F144-L205 HydrophobicContact CE2-CG 4.19Å; F144-L205 HydrophobicContact CG-CD2 3.92Å; F144-L205 HydrophobicContact CG-CG 4.03Å; F144-L205 HydrophobicContact CZ-CB 4.1Å; F144-L205 HydrophobicContact CZ-CD2 4.32Å; F144-L205 HydrophobicContact CZ-CG 4.33Å; F144-L205 VanDerWaalsContact CZ-O 3.23Å; F144-L205 WeakPolarHBondContact CZ-O 3.44Å
145E95.1Very high93.3Very high107 Ų10754.8 Ų54.850%0.527%0.266SS..EExtended strand (participates in β ladder)trans-76.1130.9170.5-68.2-166.2-17500110.2K3K3-E145 HydrophobicContact CB-CB 4.22Å; K3-E145 HydrophobicContact CD-CB 4.31Å; K3-E145 PolarHBondContact N-O 3.5Å; K3-E145 IonicContact NZ-OE2 2.71Å; K3-E145 PolarHBondContact NZ-OE2 3.1Å
146M94.6Very high93.3Very high8 Ų857.2 Ų57.24%0.03928%0.28CS..EExtended strand (participates in β ladder)trans-137156.6-175.7-66.6-179.66300111.2M1 V112 A114 L163 K166M1-M146 CarbonylContact O-C 3.57Å; M1-M146 WeakPolarHBondContact O-CA 3.45Å; M1-M146 WeakPolarHBondContact O-CB 3.46Å; V112-M146 HydrophobicContact CB-CB 4Å; V112-M146 HydrophobicContact CG1-CB 4.47Å; V112-M146 PolarHBondContact N-O 3.42Å; V112-M146 PolarHBondContact O-N 2.93Å; A114-M146 HydrophobicContact CB-SD 3.51Å; A114-M146 VanDerWaalsContact CB-SD 3.51Å; M146-L163 HydrophobicContact CE-CD1 3.82Å; M146-L163 HydrophobicContact SD-CD1 4.41Å; M146-K166 HydrophobicContact CE-CD 3.34Å; M146-K166 HydrophobicContact SD-CD 4.32Å
147L94.6Very high93.5Very high36 Ų3661.6 Ų61.619%0.18830%0.295CS..EExtended strand (participates in β ladder)trans-107.7136.3166.5-66.2175.2000109.8M1 K3 L6 L101 M109M1-L147 PolarHBondContact N-O 3.36Å; M1-L147 PolarHBondContact O-N 2.96Å; K3-L147 HydrophobicContact CB-CG 4.39Å; K3-L147 HydrophobicContact CG-CD1 4.47Å; K3-L147 HydrophobicContact CG-CG 4.32Å; L6-L147 HydrophobicContact CD1-CD1 3.84Å; L101-L147 HydrophobicContact CD1-CB 3.92Å; L101-L147 WeakPolarHBondContact CD1-O 3.37Å; M109-L147 HydrophobicContact SD-CD1 4.09Å
148G93.8Very high93.6Very high3 Ų361.8 Ų61.83%0.03130%0.302CS..EExtended strand (participates in β ladder)trans-114.7159.9178.200000112.5M109 V110 M152M109-G148 WeakPolarHBondContact CA-O 3.42Å; V110-G148 PolarHBondContact N-O 2.92Å; V110-G148 PolarHBondContact O-N 2.93Å; G148-M152 WeakPolarHBondContact CA-SD 3.06Å
149E92.5Very high93.8Very high41 Ų4152.8 Ų52.819%0.19227%0.268CS..  trans-72.8158.8171.561.3-173.2179.200111.7R33 L101 V110 A151 M152R33-E149 IonicContact CZ-OE1 3.31Å; R33-E149 IonicContact CZ-OE2 2.83Å; R33-E149 IonicContact NE-OE1 3.65Å; R33-E149 PolarHBondContact NE-OE1 3.11Å; R33-E149 IonicContact NH1-OE1 3Å; R33-E149 PolarHBondContact NH1-OE1 2.73Å; R33-E149 VanDerWaalsContact NH1-OE1 3.1Å; R33-E149 IonicContact NH1-OE2 3.54Å; R33-E149 PolarHBondContact NH1-OE2 2.73Å; R33-E149 IonicContact NH2-OE1 2.73Å; R33-E149 PolarHBondContact NH2-OE1 3Å; R33-E149 IonicContact NH2-OE2 3.74Å; R33-E149 PolarHBondContact NH2-OE2 2.84Å; L101-E149 HydrophobicContact CD2-CB 3.85Å; V110-E149 WeakPolarHBondContact CG2-O 3.01Å; E149-A151 HydrophobicContact CG-CB 4.19Å; E149-A151 PolarHBondContact O-N 2.84Å; E149-A151 VanDerWaalsContact O-N 3.07Å; E149-M152 HydrophobicContact CG-CG 4.01Å; E149-M152 VanDerWaalsContact O-CB 3.3Å; E149-M152 WeakPolarHBondContact O-CB 3.46Å; E149-M152 WeakPolarHBondContact O-CG 2.96Å; E149-M152 PolarHBondContact O-N 2.87Å
150A92Very high94Very high19 Ų1952.3 Ų52.316%0.15727%0.265CS..G310 helixtrans-51.9-34.9-178.800000113.8E108 M152 R153E108-A150 HydrophobicContact CB-CB 3.84Å; A150-M152 PolarHBondContact O-N 2.83Å; A150-M152 VanDerWaalsContact O-N 3.09Å; A150-R153 WeakPolarHBondContact O-CB 3.42Å; A150-R153 VanDerWaalsContact O-CG 3.32Å; A150-R153 WeakPolarHBondContact O-CG 3.3Å; A150-R153 PolarHBondContact O-N 2.8Å; A150-R153 VanDerWaalsContact O-N 3.07Å
151A91.8Very high94Very high17 Ų1751 Ų5114%0.1426%0.255CS..G310 helixtrans-59.1-23.1178.300000113.5R33 E149 R153 N154R33-A151 HydrophobicContact CB-CB 3.99Å; E149-A151 HydrophobicContact CG-CB 4.19Å; E149-A151 PolarHBondContact O-N 2.84Å; E149-A151 VanDerWaalsContact O-N 3.07Å; A151-R153 PolarHBondContact O-N 2.89Å; A151-N154 PolarHBondContact O-N 3.15Å
152M93.8Very high93.8Very high18 Ų1847.1 Ų47.19%0.08924%0.242CC..G310 helixtrans-68.8-14.4178-62-169.280.100113.4V110 V112 G148 E149 A150 N154 I155 L163 L188 L190V110-M152 HydrophobicContact CB-CB 4.29Å; V110-M152 HydrophobicContact CG1-CB 4.44Å; V110-M152 HydrophobicContact CG2-CB 4.2Å; V112-M152 HydrophobicContact CG2-CE 4.22Å; V112-M152 HydrophobicContact CG2-SD 4.24Å; G148-M152 WeakPolarHBondContact CA-SD 3.06Å; E149-M152 HydrophobicContact CG-CG 4.01Å; E149-M152 VanDerWaalsContact O-CB 3.3Å; E149-M152 WeakPolarHBondContact O-CB 3.46Å; E149-M152 WeakPolarHBondContact O-CG 2.96Å; E149-M152 PolarHBondContact O-N 2.87Å; A150-M152 PolarHBondContact O-N 2.83Å; A150-M152 VanDerWaalsContact O-N 3.09Å; M152-N154 PolarHBondContact O-N 3.12Å; M152-I155 HydrophobicContact CB-CD1 3.79Å; M152-I155 HydrophobicContact CE-CD1 3.78Å; M152-I155 HydrophobicContact CG-CD1 3.97Å; M152-I155 WeakPolarHBondContact O-CB 3.43Å; M152-I155 WeakPolarHBondContact O-CG1 3.29Å; M152-I155 PolarHBondContact O-N 3.28Å; M152-L163 HydrophobicContact CE-CD2 3.64Å; M152-L188 HydrophobicContact CB-CD2 4.18Å; M152-L188 HydrophobicContact CE-CD2 3.65Å; M152-L190 HydrophobicContact CE-CD1 4.07Å
153R93.3Very high93.7Very high66 Ų6647.3 Ų47.325%0.24924%0.244CC..G310 helixtrans-62.3-25.1173.5-65.7-180179.8-98.9-13.6112.9E108 M109 V110 A150 A151 Y175E108-R153 PolarHBondContact O-NE 3.16Å; E108-R153 VanDerWaalsContact O-NE 3.11Å; E108-R153 PolarHBondContact O-NH2 3.25Å; M109-R153 PolarHBondContact O-NH2 3.15Å; V110-R153 HydrophobicContact CG2-CG 3.4Å; V110-R153 VanDerWaalsContact CG2-CG 3.4Å; A150-R153 WeakPolarHBondContact O-CB 3.42Å; A150-R153 VanDerWaalsContact O-CG 3.32Å; A150-R153 WeakPolarHBondContact O-CG 3.3Å; A150-R153 PolarHBondContact O-N 2.8Å; A150-R153 VanDerWaalsContact O-N 3.07Å; A151-R153 PolarHBondContact O-N 2.89Å; R153-Y175 HydrophobicContact CB-CD1 4.45Å; R153-Y175 HydrophobicContact CG-CD1 3.99Å; R153-Y175 HydrophobicContact CG-CE1 4.27Å; R153-Y175 PolarHBondContact NH1-OH 2.99Å
154N92.4Very high93.5Very high121 Ų12145.5 Ų45.565%0.64723%0.232SC*.G310 helixtrans-87.6-6.4-176.6-62.8-36.3000113.4A151 M152 Q156A151-N154 PolarHBondContact O-N 3.15Å; M152-N154 PolarHBondContact O-N 3.12Å; N154-Q156 PolarHBondContact O-N 3.34Å; N154-Q156 PolarHBondContact O-NE2 3.26Å; N154-Q156 VanDerWaalsContact O-NE2 3.1Å
155I94.3Very high93.3Very high13 Ų1347.2 Ų47.27%0.06724%0.238CC..PPolyproline II helixtrans-66.3129179.6-63.8169.8000109.2M152 D159 V161 C171 P174 L188M152-I155 HydrophobicContact CB-CD1 3.79Å; M152-I155 HydrophobicContact CE-CD1 3.78Å; M152-I155 HydrophobicContact CG-CD1 3.97Å; M152-I155 WeakPolarHBondContact O-CB 3.43Å; M152-I155 WeakPolarHBondContact O-CG1 3.29Å; M152-I155 PolarHBondContact O-N 3.28Å; I155-D159 HydrophobicContact CG2-CB 4.02Å; I155-V161 HydrophobicContact CD1-CG1 3.9Å; I155-V161 HydrophobicContact CD1-CG2 4.47Å; I155-V161 HydrophobicContact CG1-CG1 4.07Å; I155-V161 HydrophobicContact CG2-CG1 4.04Å; I155-C171 HydrophobicContact CG2-CB 3.62Å; I155-P174 VanDerWaalsContact O-CB 3.28Å; I155-P174 WeakPolarHBondContact O-CB 3.42Å; I155-L188 HydrophobicContact CB-CD1 4.2Å; I155-L188 HydrophobicContact CD1-CD2 3.75Å; I155-L188 HydrophobicContact CG2-CD1 4.1Å
156Q95.6Very high93Very high108 Ų10842.3 Ų42.351%0.50522%0.215SC..PPolyproline II helixtrans-102.6159.9179.8-59.4-56.1-57.500111.7N154 G158 D159 C171N154-Q156 PolarHBondContact O-N 3.34Å; N154-Q156 PolarHBondContact O-NE2 3.26Å; N154-Q156 VanDerWaalsContact O-NE2 3.1Å; Q156-G158 PolarHBondContact O-N 3.39Å; Q156-D159 PolarHBondContact N-OD2 3.01Å; Q156-D159 VanDerWaalsContact O-CB 3.26Å; Q156-D159 WeakPolarHBondContact O-CB 3.18Å; Q156-D159 PolarHBondContact O-N 3.31Å; Q156-C171 WeakPolarHBondContact O-CB 3.38Å; Q156-C171 PolarHBondContact O-SG 3.4Å; Q156-C171 VanDerWaalsContact O-SG 3.41Å
157K96.9Very high92.8Very high133 Ų13342.5 Ų42.558%0.57822%0.219SC*.THydrogen-bonded Turntrans-56.4131173.3-178.1168.2-174.81280110.6D159 D172K157-D159 VanDerWaalsContact C-N 3.33Å; K157-D172 VanDerWaalsContact CD-O 3.32Å; K157-D172 WeakPolarHBondContact CD-O 3.44Å; K157-D172 VanDerWaalsContact CE-O 3.31Å; K157-D172 WeakPolarHBondContact CE-O 3.36Å; K157-D172 WeakPolarHBondContact CG-O 3.31Å; K157-D172 PolarHBondContact NZ-O 3.25Å; K157-D172 IonicContact NZ-OD1 2.85Å
158G96.7Very high92.8Very high36 Ų3644.2 Ų44.237%0.37123%0.225SC..THydrogen-bonded Turntrans89-11-178.100000114.6Q156 I160 C171Q156-G158 PolarHBondContact O-N 3.39Å; G158-I160 PolarHBondContact O-N 2.79Å; G158-C171 PolarHBondContact N-O 2.71Å
159D95.5Very high92.9Very high18 Ų1844.1 Ų44.110%0.09622%0.224CC..  trans-64.2135.1174-71.9-8.1000110.4I155 Q156 K157 V161 I170 C171 P264I155-D159 HydrophobicContact CG2-CB 4.02Å; Q156-D159 PolarHBondContact N-OD2 3.01Å; Q156-D159 VanDerWaalsContact O-CB 3.26Å; Q156-D159 WeakPolarHBondContact O-CB 3.18Å; Q156-D159 PolarHBondContact O-N 3.31Å; K157-D159 VanDerWaalsContact C-N 3.33Å; D159-V161 HydrophobicContact CB-CG1 4.39Å; D159-I170 CarbonylContact O-C 3.38Å; D159-I170 WeakPolarHBondContact O-CA 3.37Å; D159-C171 PolarHBondContact O-N 2.77Å; D159-P264 VanDerWaalsContact OD1-CD 3.27Å; D159-P264 WeakPolarHBondContact OD1-CD 3.18Å
160I93.9Very high93.1Very high80 Ų8045 Ų4541%0.4123%0.229SC..EExtended strand (participates in β ladder)trans-98.5114.4172.8-59.6176.2000108.1G158 F169 I170G158-I160 PolarHBondContact O-N 2.79Å; I160-F169 CarbonylContact C-O 3.47Å; I160-F169 WeakPolarHBondContact CA-O 3.39Å; I160-I170 HydrophobicContact CG1-CB 4.35Å; I160-I170 HydrophobicContact CG1-CD1 4.35Å; I160-I170 HydrophobicContact CG1-CG1 4.2Å
161V92.3Very high93.4Very high1 Ų144.3 Ų44.31%0.00622%0.223CC..EExtended strand (participates in β ladder)trans-114143.3-177.6-56.80000110.6I155 D159 L163 F169 L190 V261I155-V161 HydrophobicContact CD1-CG1 3.9Å; I155-V161 HydrophobicContact CD1-CG2 4.47Å; I155-V161 HydrophobicContact CG1-CG1 4.07Å; I155-V161 HydrophobicContact CG2-CG1 4.04Å; D159-V161 HydrophobicContact CB-CG1 4.39Å; V161-L163 HydrophobicContact CG2-CD2 4.42Å; V161-F169 HydrophobicContact CG2-CB 4.17Å; V161-F169 PolarHBondContact N-O 3.36Å; V161-F169 PolarHBondContact O-N 2.86Å; V161-L190 HydrophobicContact CG2-CD1 4.18Å; V161-L190 HydrophobicContact CG2-CD2 4.1Å; V161-V261 HydrophobicContact CG1-CG1 4.12Å
162Q91.1Very high93.6Very high30 Ų3046.3 Ų46.314%0.1423%0.231CC..EExtended strand (participates in β ladder)trans-101.8118.2172.8-170.5177.98.600109.8G167 F168Q162-G167 WeakPolarHBondContact CA-O 3.3Å; Q162-F168 HydrophobicContact CB-CD1 3.83Å; Q162-F168 HydrophobicContact CB-CE1 3.8Å; Q162-F168 HydrophobicContact CG-CD1 3.95Å; Q162-F168 HydrophobicContact CG-CE1 3.75Å; Q162-F168 HydrophobicContact CG-CZ 4.15Å
163L91.7Very high93.7Very high22 Ų2248.6 Ų48.612%0.11524%0.242CC..EExtended strand (participates in β ladder)trans-86122.6171.3-58.2-172.4000108.6M146 M152 V161 R165 K166 G167 F169 L190M146-L163 HydrophobicContact CE-CD1 3.82Å; M146-L163 HydrophobicContact SD-CD1 4.41Å; M152-L163 HydrophobicContact CE-CD2 3.64Å; V161-L163 HydrophobicContact CG2-CD2 4.42Å; L163-R165 PolarHBondContact O-N 2.87Å; L163-K166 HydrophobicContact CB-CB 3.9Å; L163-K166 PolarHBondContact O-N 3.25Å; L163-G167 PolarHBondContact N-O 3.5Å; L163-G167 PolarHBondContact O-N 2.95Å; L163-G167 VanDerWaalsContact O-N 3.16Å; L163-F169 HydrophobicContact CB-CD2 4.14Å; L163-F169 HydrophobicContact CB-CE2 4.11Å; L163-F169 HydrophobicContact CD1-CD2 3.67Å; L163-F169 HydrophobicContact CD1-CE2 3.73Å; L163-F169 HydrophobicContact CD1-CG 4.27Å; L163-F169 HydrophobicContact CD1-CZ 4.37Å; L163-F169 HydrophobicContact CG-CD2 3.66Å; L163-F169 HydrophobicContact CG-CE2 4Å; L163-F169 HydrophobicContact CG-CG 4.47Å; L163-L190 HydrophobicContact CD1-CD1 3.98Å; L163-L190 HydrophobicContact CD2-CD1 4.37Å; L163-L190 HydrophobicContact CG-CD1 4.48Å
164Q89.1Confident93.9Very high51 Ų5146.8 Ų46.824%0.23824%0.238CC..THydrogen-bonded Turntrans-54.5128.8-178.9-63.1-60.7-30.900110.1V60 T99 K166 S259V60-Q164 HydrophobicContact CG1-CG 4.34Å; T99-Q164 HydrophobicContact CG2-CB 3.51Å; Q164-K166 PolarHBondContact O-N 3.07Å; Q164-K166 VanDerWaalsContact O-N 3.11Å; Q164-S259 PolarHBondContact NE2-OG 3.4Å; Q164-S259 PolarHBondContact OE1-OG 3.43Å
165R87.7Confident94Very high63 Ų6342.8 Ų42.824%0.23821%0.214CC..THydrogen-bonded Turntrans61.56.9-177.3-59.4-179.556.3-162.5-12.3116.5D47 K97 T99 L163 T203D47-R165 IonicContact OD1-CZ 3.29Å; D47-R165 VanDerWaalsContact OD1-CZ 3.31Å; D47-R165 IonicContact OD1-NH1 3.66Å; D47-R165 PolarHBondContact OD1-NH1 3.02Å; D47-R165 IonicContact OD1-NH2 3.45Å; D47-R165 PolarHBondContact OD1-NH2 2.76Å; D47-R165 IonicContact OD2-CZ 3.96Å; D47-R165 IonicContact OD2-NH1 3.47Å; D47-R165 PolarHBondContact OD2-NH1 2.96Å; D47-R165 IonicContact OD2-NH2 3.59Å; K97-R165 VanDerWaalsContact O-CD 3.3Å; K97-R165 WeakPolarHBondContact O-CD 3.49Å; K97-R165 PolarHBondContact O-NH1 2.84Å; T99-R165 HydrophobicContact CG2-CB 4.48Å; T99-R165 HydrophobicContact CG2-CG 4.27Å; L163-R165 PolarHBondContact O-N 2.87Å; R165-T203 PolarHBondContact NH2-OG1 3.24Å
166K88.6Confident94Very high5 Ų543.8 Ų43.82%0.02222%0.222CC..THydrogen-bonded Turntrans-122.7-14.2-178.9-69.4-177.4-176.5-66.80114.9C2 E44 M146 L163 Q164 F169 L201 T203 L205C2-K166 PolarHBondContact SG-NZ 3.29Å; E44-K166 VanDerWaalsContact CD-NZ 3.33Å; E44-K166 WeakPolarHBondContact OE1-CE 2.92Å; E44-K166 IonicContact OE1-NZ 3.67Å; E44-K166 PolarHBondContact OE1-NZ 2.97Å; E44-K166 IonicContact OE2-NZ 3.48Å; E44-K166 PolarHBondContact OE2-NZ 3.2Å; M146-K166 HydrophobicContact CE-CD 3.34Å; M146-K166 HydrophobicContact SD-CD 4.32Å; L163-K166 HydrophobicContact CB-CB 3.9Å; L163-K166 PolarHBondContact O-N 3.25Å; Q164-K166 PolarHBondContact O-N 3.07Å; Q164-K166 VanDerWaalsContact O-N 3.11Å; K166-F169 HydrophobicContact CB-CE2 4.27Å; K166-L201 WeakPolarHBondContact O-CD1 3.36Å; K166-T203 PolarHBondContact NZ-O 2.99Å; K166-L205 HydrophobicContact CB-CD1 4.23Å; K166-L205 HydrophobicContact CD-CD1 3.67Å; K166-L205 HydrophobicContact CG-CD1 3.79Å
167G91.3Very high93.8Very high11 Ų1144.5 Ų44.511%0.11323%0.226CC..EExtended strand (participates in β ladder)trans109.8-164.5174.400000113.6Q162 L163Q162-G167 WeakPolarHBondContact CA-O 3.3Å; L163-G167 PolarHBondContact N-O 3.5Å; L163-G167 PolarHBondContact O-N 2.95Å; L163-G167 VanDerWaalsContact O-N 3.16Å
168F93.8Very high93.5Very high73 Ų7345.7 Ų45.732%0.3223%0.231SC..EExtended strand (participates in β ladder)trans-98.9141.8-178.8-65.8-84.3000110.5Q162 V193 D195Q162-F168 HydrophobicContact CB-CD1 3.83Å; Q162-F168 HydrophobicContact CB-CE1 3.8Å; Q162-F168 HydrophobicContact CG-CD1 3.95Å; Q162-F168 HydrophobicContact CG-CE1 3.75Å; Q162-F168 HydrophobicContact CG-CZ 4.15Å; F168-V193 HydrophobicContact CB-CB 4.15Å; F168-V193 PolarHBondContact O-N 3.41Å; F168-D195 HydrophobicContact CD2-CB 4.14Å
169F96.1Very high93.2Very high0 Ų045.2 Ų45.20%022%0.22CC..EExtended strand (participates in β ladder)trans-138.8142.3-178.8-67.9-94.8000110A114 I160 V161 L163 K166 L190 F191 D192 L205A114-F169 HydrophobicContact CB-CD1 4.37Å; A114-F169 HydrophobicContact CB-CE1 3.87Å; A114-F169 HydrophobicContact CB-CZ 4.46Å; I160-F169 CarbonylContact C-O 3.47Å; I160-F169 WeakPolarHBondContact CA-O 3.39Å; V161-F169 HydrophobicContact CG2-CB 4.17Å; V161-F169 PolarHBondContact N-O 3.36Å; V161-F169 PolarHBondContact O-N 2.86Å; L163-F169 HydrophobicContact CB-CD2 4.14Å; L163-F169 HydrophobicContact CB-CE2 4.11Å; L163-F169 HydrophobicContact CD1-CD2 3.67Å; L163-F169 HydrophobicContact CD1-CE2 3.73Å; L163-F169 HydrophobicContact CD1-CG 4.27Å; L163-F169 HydrophobicContact CD1-CZ 4.37Å; L163-F169 HydrophobicContact CG-CD2 3.66Å; L163-F169 HydrophobicContact CG-CE2 4Å; L163-F169 HydrophobicContact CG-CG 4.47Å; K166-F169 HydrophobicContact CB-CE2 4.27Å; F169-L190 HydrophobicContact CB-CB 3.96Å; F169-L190 HydrophobicContact CB-CD1 4.21Å; F169-L190 HydrophobicContact CB-CD2 4.5Å; F169-L190 HydrophobicContact CB-CG 4.45Å; F169-L190 HydrophobicContact CD1-CB 3.94Å; F169-L190 HydrophobicContact CG-CB 4.22Å; F169-L190 HydrophobicContact CG-CD1 4.48Å; F169-F191 CarbonylContact C-O 3.53Å; F169-F191 WeakPolarHBondContact CA-O 3.48Å; F169-D192 HydrophobicContact CD1-CB 4.29Å; F169-D192 HydrophobicContact CE1-CB 3.92Å; F169-L205 HydrophobicContact CZ-CD2 4.48Å
170I97.4Very high92.8Very high61 Ų6149.5 Ų49.531%0.31325%0.248SC..EExtended strand (participates in β ladder)trans-100.3138168.9-170.9168.7000109.7D159 I160 D172 L190 F191 V193D159-I170 CarbonylContact O-C 3.38Å; D159-I170 WeakPolarHBondContact O-CA 3.37Å; I160-I170 HydrophobicContact CG1-CB 4.35Å; I160-I170 HydrophobicContact CG1-CD1 4.35Å; I160-I170 HydrophobicContact CG1-CG1 4.2Å; I170-D172 PolarHBondContact O-N 2.87Å; I170-L190 WeakPolarHBondContact O-CA 3.35Å; I170-F191 HydrophobicContact CG2-CB 3.87Å; I170-F191 PolarHBondContact N-O 2.79Å; I170-F191 PolarHBondContact O-N 2.82Å; I170-V193 HydrophobicContact CB-CG2 3.89Å; I170-V193 HydrophobicContact CG2-CG2 3.93Å
171C97.8Very high92.7Very high3 Ų355.7 Ų55.72%0.0227%0.268CS..EExtended strand (participates in β ladder)trans-76.9113.4175.9-179.70000110.9I155 Q156 G158 D159 Q173 L190I155-C171 HydrophobicContact CG2-CB 3.62Å; Q156-C171 WeakPolarHBondContact O-CB 3.38Å; Q156-C171 PolarHBondContact O-SG 3.4Å; Q156-C171 VanDerWaalsContact O-SG 3.41Å; G158-C171 PolarHBondContact N-O 2.71Å; D159-C171 PolarHBondContact O-N 2.77Å; C171-Q173 VanDerWaalsContact SG-C 3.55Å; C171-L190 HydrophobicContact CB-CD2 4.03Å
172D97.3Very high92.6Very high60 Ų6059.8 Ų59.832%0.32129%0.293SS..EExtended strand (participates in β ladder)trans-83.4-40.5173.2-179.854.7000111.7K157 I170 V189 F191K157-D172 VanDerWaalsContact CD-O 3.32Å; K157-D172 WeakPolarHBondContact CD-O 3.44Å; K157-D172 VanDerWaalsContact CE-O 3.31Å; K157-D172 WeakPolarHBondContact CE-O 3.36Å; K157-D172 WeakPolarHBondContact CG-O 3.31Å; K157-D172 PolarHBondContact NZ-O 3.25Å; K157-D172 IonicContact NZ-OD1 2.85Å; I170-D172 PolarHBondContact O-N 2.87Å; D172-V189 HydrophobicContact CB-CG1 4.27Å; D172-V189 PolarHBondContact N-O 2.8Å; D172-F191 HydrophobicContact CB-CD1 4.42Å; D172-F191 HydrophobicContact CB-CD2 3.83Å; D172-F191 HydrophobicContact CB-CE1 4.17Å; D172-F191 HydrophobicContact CB-CE2 3.53Å; D172-F191 HydrophobicContact CB-CG 4.27Å; D172-F191 HydrophobicContact CB-CZ 3.71Å; D172-F191 VanDerWaalsContact CG-CE2 3.4Å; D172-F191 WeakPolarHBondContact OD2-CZ 3.47Å
173Q95.3Very high92.6Very high66 Ų6661 Ų6131%0.30831%0.314SS..EExtended strand (participates in β ladder)trans-141.4118.6179.8-179.357.252.200110.3C171 F186 V189C171-Q173 VanDerWaalsContact SG-C 3.55Å; Q173-F186 HydrophobicContact CB-CE1 4.15Å; Q173-F186 HydrophobicContact CG-CD1 3.65Å; Q173-F186 HydrophobicContact CG-CE1 3.39Å; Q173-F186 HydrophobicContact CG-CZ 4.33Å; Q173-V189 HydrophobicContact CB-CB 3.97Å; Q173-V189 HydrophobicContact CB-CG2 4.08Å; Q173-V189 PolarHBondContact N-O 3.44Å; Q173-V189 PolarHBondContact O-N 3.48Å
174P96.5Very high92.6Very high27 Ų2768.7 Ų68.718%0.17534%0.341CS..  trans-64.7154.6176.626.8-36.1000111.5I155 C176I155-P174 VanDerWaalsContact O-CB 3.28Å; I155-P174 WeakPolarHBondContact O-CB 3.42Å; P174-C176 PolarHBondContact O-N 3.41Å
175Y95.6Very high92.7Very high37 Ų3770.6 Ų70.615%0.14536%0.358CS..  trans-59.3136173.2171.1-101.9000110.6V110 P111 R153 E177 F186V110-Y175 HydrophobicContact CG1-CD2 3.83Å; V110-Y175 HydrophobicContact CG1-CG 3.81Å; P111-Y175 HydrophobicContact CG-CD2 4.21Å; P111-Y175 HydrophobicContact CG-CE2 3.83Å; R153-Y175 HydrophobicContact CB-CD1 4.45Å; R153-Y175 HydrophobicContact CG-CD1 3.99Å; R153-Y175 HydrophobicContact CG-CE1 4.27Å; R153-Y175 PolarHBondContact NH1-OH 2.99Å; Y175-E177 HydrophobicContact CE1-CB 4.11Å; Y175-F186 WeakPolarHBondContact CD2-O 3.47Å
176C93.4Very high92.9Very high34 Ų3471.4 Ų71.423%0.2336%0.364CS..BIsolated β-bridgetrans-131.2121.7175.3-166.70000109.7P174 K178 P185 F186P174-C176 PolarHBondContact O-N 3.41Å; C176-K178 VanDerWaalsContact C-N 3.34Å; C176-K178 PolarHBondContact SG-O 3.35Å; C176-K178 VanDerWaalsContact SG-O 3.34Å; C176-P185 CarbonylContact O-C 3.51Å; C176-P185 WeakPolarHBondContact O-CA 3.26Å; C176-F186 HydrophobicContact CB-CB 4.05Å; C176-F186 PolarHBondContact N-O 3.45Å; C176-F186 PolarHBondContact O-N 3.48Å
177E91.3Very high93.3Very high124 Ų12472.9 Ų72.958%0.57937%0.374SS*.SBendtrans-69.8-34.8179.1-171.5177.2169.200112.3Y175 P185Y175-E177 HydrophobicContact CE1-CB 4.11Å; E177-P185 WeakPolarHBondContact O-CA 3.39Å; E177-P185 WeakPolarHBondContact O-CB 3.47Å
178K91.2Very high93.5Very high157 Ų15772.4 Ų72.468%0.68337%0.368SS*.SBendtrans-141.397.4176.3-67.7-178.5-176.8173.40108.8C176C176-K178 VanDerWaalsContact C-N 3.34Å; C176-K178 PolarHBondContact SG-O 3.35Å; C176-K178 VanDerWaalsContact SG-O 3.34Å
179D89.7Confident93.7Very high26 Ų2669.7 Ų69.714%0.13936%0.358CS..  trans-60.4132.1176.4170.179.2000110.3Y181 T182 G183 R184 F186D179-Y181 PolarHBondContact O-N 2.84Å; D179-Y181 WeakPolarHBondContact OD2-CB 3.05Å; D179-Y181 PolarHBondContact OD2-N 2.85Å; D179-T182 WeakPolarHBondContact CB-OG1 3.23Å; D179-T182 WeakPolarHBondContact OD2-CB 3.36Å; D179-T182 WeakPolarHBondContact OD2-CG2 3.44Å; D179-T182 PolarHBondContact OD2-N 3.38Å; D179-T182 PolarHBondContact OD2-OG1 2.85Å; D179-G183 VanDerWaalsContact O-CA 3.24Å; D179-G183 WeakPolarHBondContact O-CA 3.49Å; D179-G183 PolarHBondContact O-N 3.12Å; D179-R184 WeakPolarHBondContact CB-O 3.4Å; D179-R184 PolarHBondContact N-O 2.92Å; D179-F186 HydrophobicContact CB-CB 4.44Å
180P88.5Confident93.8Very high108 Ų10869.7 Ų69.770%0.70136%0.358SS*.THydrogen-bonded Turntrans-65.8-20.9-173.524.4-34.7000114
181Y90.4Very high93.8Very high211 Ų21168.9 Ų68.983%0.82735%0.352SS*.THydrogen-bonded Turntrans-93.6-37-177.5-55.5-74.7000112.4D179D179-Y181 PolarHBondContact O-N 2.84Å; D179-Y181 WeakPolarHBondContact OD2-CB 3.05Å; D179-Y181 PolarHBondContact OD2-N 2.85Å
182T91.8Very high93.6Very high86 Ų8670 Ų7053%0.52836%0.358SS..THydrogen-bonded Turntrans-105.9-18.3-173.863.10000113.4D179 R184D179-T182 WeakPolarHBondContact CB-OG1 3.23Å; D179-T182 WeakPolarHBondContact OD2-CB 3.36Å; D179-T182 WeakPolarHBondContact OD2-CG2 3.44Å; D179-T182 PolarHBondContact OD2-N 3.38Å; D179-T182 PolarHBondContact OD2-OG1 2.85Å; T182-R184 PolarHBondContact O-N 3.16Å; T182-R184 PolarHBondContact OG1-N 3.49Å
183G90.9Very high93.5Very high55 Ų5569.4 Ų69.457%0.56736%0.356SS*.SBendtrans67.19-173.200000114D179D179-G183 VanDerWaalsContact O-CA 3.24Å; D179-G183 WeakPolarHBondContact O-CA 3.49Å; D179-G183 PolarHBondContact O-N 3.12Å
184R90.4Very high93.2Very high184 Ų18471.7 Ų71.769%0.69438%0.377SS*.SBendtrans-106.6154.6-175.7-66.1179.5-174.6-166.20.5110.7D179 T182D179-R184 WeakPolarHBondContact CB-O 3.4Å; D179-R184 PolarHBondContact N-O 2.92Å; T182-R184 PolarHBondContact O-N 3.16Å; T182-R184 PolarHBondContact OG1-N 3.49Å
185P91.3Very high92.6Very high92 Ų9274.2 Ų74.260%0.59739%0.389SS*.  trans-64.4138.2171.226.8-33.8000110.5C176 E177C176-P185 CarbonylContact O-C 3.51Å; C176-P185 WeakPolarHBondContact O-CA 3.26Å; E177-P185 WeakPolarHBondContact O-CA 3.39Å; E177-P185 WeakPolarHBondContact O-CB 3.47Å
186F93.1Very high91.9Very high80 Ų8075.9 Ų75.935%0.35142%0.417SS..BIsolated β-bridgetrans-117.8127.9177.4-158.7-85.2000109.6Q173 Y175 C176 D179 V189Q173-F186 HydrophobicContact CB-CE1 4.15Å; Q173-F186 HydrophobicContact CG-CD1 3.65Å; Q173-F186 HydrophobicContact CG-CE1 3.39Å; Q173-F186 HydrophobicContact CG-CZ 4.33Å; Y175-F186 WeakPolarHBondContact CD2-O 3.47Å; C176-F186 HydrophobicContact CB-CB 4.05Å; C176-F186 PolarHBondContact N-O 3.45Å; C176-F186 PolarHBondContact O-N 3.48Å; D179-F186 HydrophobicContact CB-CB 4.44Å; F186-V189 HydrophobicContact CE1-CG2 3.83Å
187P95.7Very high90.9Very high36 Ų3680.6 Ų80.623%0.23444%0.436CS..PPolyproline II helixtrans-70.5159.9-17731.5-36.4000112.1P111 V113 V189P111-P187 HydrophobicContact CB-CB 4.21Å; P111-P187 HydrophobicContact CG-CB 4.38Å; P111-P187 WeakPolarHBondContact O-CA 3.23Å; P111-P187 WeakPolarHBondContact O-CB 3.42Å; V113-P187 HydrophobicContact CG2-CB 4.1Å; V113-P187 HydrophobicContact CG2-CG 3.87Å; P187-V189 PolarHBondContact O-N 3.02Å
188L97Very high89.5Confident0 Ų084.2 Ų84.20%045%0.452CS..EExtended strand (participates in β ladder)trans-67.4122166.7179.367.4000109.2V110 P111 V112 V113 M152 I155 L190V110-L188 HydrophobicContact CG1-CB 4.25Å; P111-L188 PolarHBondContact O-N 3.03Å; V112-L188 CarbonylContact C-O 3.49Å; V112-L188 VanDerWaalsContact CA-O 3.3Å; V112-L188 WeakPolarHBondContact CA-O 3.34Å; V112-L188 HydrophobicContact CG1-CB 4.39Å; V112-L188 HydrophobicContact CG1-CD2 4.33Å; V112-L188 HydrophobicContact CG1-CG 4.46Å; V112-L188 HydrophobicContact CG2-CB 4.15Å; V112-L188 HydrophobicContact CG2-CD2 4.11Å; V113-L188 PolarHBondContact N-O 2.77Å; M152-L188 HydrophobicContact CB-CD2 4.18Å; M152-L188 HydrophobicContact CE-CD2 3.65Å; I155-L188 HydrophobicContact CB-CD1 4.2Å; I155-L188 HydrophobicContact CD1-CD2 3.75Å; I155-L188 HydrophobicContact CG2-CD1 4.1Å; L188-L190 HydrophobicContact CD1-CD2 4.28Å; L188-L190 HydrophobicContact CD2-CD1 4.17Å; L188-L190 HydrophobicContact CD2-CD2 4.07Å; L188-L190 HydrophobicContact CD2-CG 4.14Å; L188-L190 HydrophobicContact CG-CD2 3.97Å; L188-L190 HydrophobicContact CG-CG 4.05Å
189V97.3Very high87.8Confident16 Ų1685.3 Ų85.310%0.09746%0.457CS..EExtended strand (participates in β ladder)trans-102.5121.9177.7-175.90000110V113 D172 Q173 F186 P187 F191V113-V189 WeakPolarHBondContact O-CA 3.49Å; D172-V189 HydrophobicContact CB-CG1 4.27Å; D172-V189 PolarHBondContact N-O 2.8Å; Q173-V189 HydrophobicContact CB-CB 3.97Å; Q173-V189 HydrophobicContact CB-CG2 4.08Å; Q173-V189 PolarHBondContact N-O 3.44Å; Q173-V189 PolarHBondContact O-N 3.48Å; F186-V189 HydrophobicContact CE1-CG2 3.83Å; P187-V189 PolarHBondContact O-N 3.02Å; V189-F191 HydrophobicContact CG1-CD1 4.28Å; V189-F191 HydrophobicContact CG1-CE1 3.7Å; V189-F191 HydrophobicContact CG1-CZ 4.35Å
190L97.8Very high86.2Confident0 Ų090.6 Ų90.60%048%0.481CS..EExtended strand (participates in β ladder)trans-120135.7-176.8-66.8-174.1000110.3V112 V113 A114 S115 M152 V161 L163 F169 I170 C171 L188V112-L190 HydrophobicContact CG1-CD1 3.68Å; V112-L190 HydrophobicContact CG1-CG 3.97Å; V113-L190 PolarHBondContact O-N 2.96Å; A114-L190 CarbonylContact C-O 3.53Å; A114-L190 WeakPolarHBondContact CA-O 3.48Å; S115-L190 PolarHBondContact N-O 3.33Å; M152-L190 HydrophobicContact CE-CD1 4.07Å; V161-L190 HydrophobicContact CG2-CD1 4.18Å; V161-L190 HydrophobicContact CG2-CD2 4.1Å; L163-L190 HydrophobicContact CD1-CD1 3.98Å; L163-L190 HydrophobicContact CD2-CD1 4.37Å; L163-L190 HydrophobicContact CG-CD1 4.48Å; F169-L190 HydrophobicContact CB-CB 3.96Å; F169-L190 HydrophobicContact CB-CD1 4.21Å; F169-L190 HydrophobicContact CB-CD2 4.5Å; F169-L190 HydrophobicContact CB-CG 4.45Å; F169-L190 HydrophobicContact CD1-CB 3.94Å; F169-L190 HydrophobicContact CG-CB 4.22Å; F169-L190 HydrophobicContact CG-CD1 4.48Å; I170-L190 WeakPolarHBondContact O-CA 3.35Å; C171-L190 HydrophobicContact CB-CD2 4.03Å; L188-L190 HydrophobicContact CD1-CD2 4.28Å; L188-L190 HydrophobicContact CD2-CD1 4.17Å; L188-L190 HydrophobicContact CD2-CD2 4.07Å; L188-L190 HydrophobicContact CD2-CG 4.14Å; L188-L190 HydrophobicContact CG-CD2 3.97Å; L188-L190 HydrophobicContact CG-CG 4.05Å
191F97.1Very high84.5Confident44 Ų4487.3 Ų87.319%0.19346%0.458CS..EExtended strand (participates in β ladder)trans-110.7127.6175.2-70.3-11.3000110.2F117 F169 I170 D172 V189 V193F117-F191 HydrophobicContact CE2-CB 3.69Å; F117-F191 AromaticContact CE2-CD1 3.75Å; F117-F191 HydrophobicContact CE2-CD1 3.75Å; F117-F191 HydrophobicContact CE2-CD2 4.28Å; F117-F191 HydrophobicContact CE2-CE1 4.49Å; F117-F191 AromaticContact CE2-CG 3.63Å; F117-F191 HydrophobicContact CE2-CG 3.63Å; F117-F191 HydrophobicContact CZ-CB 4.35Å; F117-F191 AromaticContact CZ-CD1 3.64Å; F117-F191 HydrophobicContact CZ-CD1 3.64Å; F117-F191 HydrophobicContact CZ-CD2 4.16Å; F117-F191 AromaticContact CZ-CE1 3.93Å; F117-F191 HydrophobicContact CZ-CE1 3.93Å; F117-F191 HydrophobicContact CZ-CE2 4.41Å; F117-F191 AromaticContact CZ-CG 3.78Å; F117-F191 HydrophobicContact CZ-CG 3.78Å; F117-F191 HydrophobicContact CZ-CZ 4.32Å; F169-F191 CarbonylContact C-O 3.53Å; F169-F191 WeakPolarHBondContact CA-O 3.48Å; I170-F191 HydrophobicContact CG2-CB 3.87Å; I170-F191 PolarHBondContact N-O 2.79Å; I170-F191 PolarHBondContact O-N 2.82Å; D172-F191 HydrophobicContact CB-CD1 4.42Å; D172-F191 HydrophobicContact CB-CD2 3.83Å; D172-F191 HydrophobicContact CB-CE1 4.17Å; D172-F191 HydrophobicContact CB-CE2 3.53Å; D172-F191 HydrophobicContact CB-CG 4.27Å; D172-F191 HydrophobicContact CB-CZ 3.71Å; D172-F191 VanDerWaalsContact CG-CE2 3.4Å; D172-F191 WeakPolarHBondContact OD2-CZ 3.47Å; V189-F191 HydrophobicContact CG1-CD1 4.28Å; V189-F191 HydrophobicContact CG1-CE1 3.7Å; V189-F191 HydrophobicContact CG1-CZ 4.35Å; F191-V193 PolarHBondContact O-N 2.74Å
192D95Very high82.6Confident27 Ų2782.2 Ų82.214%0.14445%0.45CS..EExtended strand (participates in β ladder)trans-56.9128.6176.9-175.11.8000110.1S115 R116 F169S115-D192 WeakPolarHBondContact O-CB 3.47Å; S115-D192 PolarHBondContact O-N 2.84Å; R116-D192 HydrophobicContact CB-CB 4.31Å; R116-D192 WeakPolarHBondContact CG-OD2 3.36Å; R116-D192 IonicContact CZ-OD2 3.99Å; R116-D192 IonicContact NE-OD2 3.72Å; R116-D192 PolarHBondContact NE-OD2 3.43Å; R116-D192 IonicContact NH2-OD2 3.77Å; F169-D192 HydrophobicContact CD1-CB 4.29Å; F169-D192 HydrophobicContact CE1-CB 3.92Å
193V94.1Very high80.9Confident47 Ų4778.2 Ų78.229%0.28543%0.426SS..EExtended strand (participates in β ladder)trans-103111.7173.5179.10000107.1F168 I170 F191 D195F168-V193 HydrophobicContact CB-CB 4.15Å; F168-V193 PolarHBondContact O-N 3.41Å; I170-V193 HydrophobicContact CB-CG2 3.89Å; I170-V193 HydrophobicContact CG2-CG2 3.93Å; F191-V193 PolarHBondContact O-N 2.74Å; V193-D195 PolarHBondContact O-N 3.37Å
194P89.5Confident78.9Confident114 Ų11477.1 Ų77.174%0.7442%0.415SS*.  trans-62.4126.6-178.325.6-33.4000110.1
195D84.2Confident77Confident80 Ų8068.7 Ų68.743%0.42838%0.383SS..  trans-92.80.8-179.567.7-3000113.1F168 V193 H197F168-D195 HydrophobicContact CD2-CB 4.14Å; V193-D195 PolarHBondContact O-N 3.37Å; D195-H197 VanDerWaalsContact C-N 3.27Å; D195-H197 PolarHBondContact O-N 3.44Å; D195-H197 WeakPolarHBondContact OD1-CB 3.47Å; D195-H197 IonicContact OD1-CD2 2.74Å; D195-H197 IonicContact OD1-CG 3.93Å; D195-H197 PolarHBondContact OD1-N 3.45Å; D195-H197 IonicContact OD2-CD2 3.93Å; D195-H197 PolarHBondContact OD2-CD2 3.41Å
196G79.4Confident74.7Confident72 Ų7268.5 Ų68.574%0.74238%0.38SS*.SBendtrans77.95.4-178.300000114.4
197H72.9Confident72.1Confident133 Ų13367 Ų6762%0.61638%0.38SS*.  trans-91.9116.7172.7-68.1-56.2000110.8D195 K199D195-H197 VanDerWaalsContact C-N 3.27Å; D195-H197 PolarHBondContact O-N 3.44Å; D195-H197 WeakPolarHBondContact OD1-CB 3.47Å; D195-H197 IonicContact OD1-CD2 2.74Å; D195-H197 IonicContact OD1-CG 3.93Å; D195-H197 PolarHBondContact OD1-N 3.45Å; D195-H197 IonicContact OD2-CD2 3.93Å; D195-H197 PolarHBondContact OD2-CD2 3.41Å; H197-K199 PolarHBondContact O-N 3.31Å
198E62.9Low68.9Low200 Ų20071.6 Ų71.694%0.93541%0.413SS*.  trans-71.89.9176.2-64.4-178.5169.800114.1E200E198-E200 PolarHBondContact O-N 3.32Å
199K54.9Low66Low181 Ų18176.5 Ų76.579%0.78744%0.436SS*.SBendtrans-83119.1-179.7-75.7-176.4-179.9177.80109.7H197 L201H197-K199 PolarHBondContact O-N 3.31Å; K199-L201 PolarHBondContact O-N 3.36Å; K199-L201 VanDerWaalsContact O-N 3.12Å
200E56.5Low62.7Low136 Ų13685.1 Ų85.164%0.63647%0.472SS*.PPolyproline II helixtrans-47.3119.4164.2-68.4-62.6159.400109.6E198E198-E200 PolarHBondContact O-N 3.32Å
201L52.9Low59.3Low40 Ų4093.9 Ų93.921%0.20951%0.51CS..PPolyproline II helixtrans-63132.4178.9-77.8149.7000108.4K166 K199 T203K166-L201 WeakPolarHBondContact O-CD1 3.36Å; K199-L201 PolarHBondContact O-N 3.36Å; K199-L201 VanDerWaalsContact O-N 3.12Å; L201-T203 PolarHBondContact O-N 2.85Å
202P50.6Low56.3Low103 Ų10399.2 Ų99.267%0.66954%0.539SS*.SBendtrans-71.812.9-166.126.4-33.9000114.6
203T55.3Low53.2Low2 Ų2105.8 Ų105.81%0.01257%0.569CS.*SBendtrans-152.191.7-164.7-30.70000113.5E44 V46 R165 K166 L201 L205E44-T203 WeakPolarHBondContact OE2-CG2 3.16Å; V46-T203 HydrophobicContact CG2-CG2 3.39Å; R165-T203 PolarHBondContact NH2-OG1 3.24Å; K166-T203 PolarHBondContact NZ-O 2.99Å; L201-T203 PolarHBondContact O-N 2.85Å; T203-L205 PolarHBondContact O-N 3.19Å; T203-L205 VanDerWaalsContact O-N 3.16Å
204G49.2Very low50.3Low33 Ų33108.5 Ų108.534%0.3459%0.59SS.*SBendtrans76-0.7152.600000119
205L51.4Low47.6Very low6 Ų6108.6 Ų108.63%0.03159%0.591CS.*  trans-99.720.2174.5-82.399.7000113.9F144 K166 F169 T203 S207F144-L205 HydrophobicContact CD1-CG 4.17Å; F144-L205 HydrophobicContact CD2-CD2 3.48Å; F144-L205 VanDerWaalsContact CD2-CD2 3.48Å; F144-L205 HydrophobicContact CD2-CG 4.04Å; F144-L205 HydrophobicContact CE1-CB 4.23Å; F144-L205 HydrophobicContact CE1-CG 4.32Å; F144-L205 HydrophobicContact CE2-CB 4.33Å; F144-L205 HydrophobicContact CE2-CD2 3.72Å; F144-L205 HydrophobicContact CE2-CG 4.19Å; F144-L205 HydrophobicContact CG-CD2 3.92Å; F144-L205 HydrophobicContact CG-CG 4.03Å; F144-L205 HydrophobicContact CZ-CB 4.1Å; F144-L205 HydrophobicContact CZ-CD2 4.32Å; F144-L205 HydrophobicContact CZ-CG 4.33Å; F144-L205 VanDerWaalsContact CZ-O 3.23Å; F144-L205 WeakPolarHBondContact CZ-O 3.44Å; K166-L205 HydrophobicContact CB-CD1 4.23Å; K166-L205 HydrophobicContact CD-CD1 3.67Å; K166-L205 HydrophobicContact CG-CD1 3.79Å; F169-L205 HydrophobicContact CZ-CD2 4.48Å; T203-L205 PolarHBondContact O-N 3.19Å; T203-L205 VanDerWaalsContact O-N 3.16Å; L205-S207 PolarHBondContact O-N 3.13Å
206T42.7Very low45Very low88 Ų88114.6 Ų114.654%0.5461%0.613SS.*  trans-85.4105.9171.453.90000108.7S208T206-S208 PolarHBondContact O-N 2.96Å
207S37.3Very low43Very low48 Ų48118.1 Ų118.134%0.33661%0.614SS.*  trans-56.4134.5163.550.40000108.3L205 Q209L205-S207 PolarHBondContact O-N 3.13Å; S207-Q209 PolarHBondContact O-N 3.33Å
208S29.6Very low40.9Very low134 Ų134117.6 Ų117.694%0.93762%0.62SS**  trans-71.871.6176.5-69.40000110T206T206-S208 PolarHBondContact O-N 2.96Å
209Q35.7Very low39.7Very low102 Ų102115.6 Ų115.648%0.47762%0.616SS.*  trans-96108174.3-74.7-170.8-17.200110.2D139 H142 S207 K211D139-Q209 PolarHBondContact OD2-NE2 2.8Å; H142-Q209 PolarHBondContact CE1-NE2 3.33Å; H142-Q209 VanDerWaalsContact CE1-NE2 3.31Å; S207-Q209 PolarHBondContact O-N 3.33Å; Q209-K211 PolarHBondContact O-N 2.82Å; Q209-K211 VanDerWaalsContact O-N 3.13Å
210K28.2Very low38.6Very low198 Ų198116.9 Ų116.986%0.86162%0.621SS**  trans-49.3117.2160.8-90.8176.4175.3174.20108.7I212K210-I212 PolarHBondContact O-N 2.86Å
211K27.1Very low37.7Very low183 Ų183115.2 Ų115.280%0.79663%0.631SS**  trans-43.7103.8165.9-165.4179.5-171.5-176.60110.1Q209 E213Q209-K211 PolarHBondContact O-N 2.82Å; Q209-K211 VanDerWaalsContact O-N 3.13Å; K211-E213 PolarHBondContact O-N 3.28Å
212I32.6Very low37Very low157 Ų157117.7 Ų117.781%0.80566%0.657SS**  trans-75.4103.1168-62.2175.9000106.1K210 S214K210-I212 PolarHBondContact O-N 2.86Å; I212-S214 PolarHBondContact O-N 3.2Å
213E30.1Very low36.1Very low164 Ų164122.3 Ų122.377%0.76667%0.666SS**  trans-65.3114.7171.2-69.9-174.4150.600109.5K211K211-E213 PolarHBondContact O-N 3.28Å
214S33.8Very low35.2Very low105 Ų105131 Ų13173%0.73470%0.704SS**  trans-71.9140.3167.9-27.40000109.7I212 K216I212-S214 PolarHBondContact O-N 3.2Å; S214-K216 PolarHBondContact O-N 3.28Å
215P33Very low34.4Very low116 Ų116134.8 Ų134.875%0.75372%0.721SS**  trans-72.1127-174.927.8-31.5000111.4I217P215-I217 PolarHBondContact O-N 3.07Å; P215-I217 VanDerWaalsContact O-N 3.13Å
216K28.3Very low33.6Very low205 Ų205143.5 Ų143.589%0.89176%0.762SS**  trans-66.8103.5169-73.6177179.2171.90109.5S214S214-K216 PolarHBondContact O-N 3.28Å
217I38Very low33Very low147 Ų147148.9 Ų148.975%0.75478%0.777SS**  trans-92.4103.9160.7-59.8179.9000108.1P215P215-I217 PolarHBondContact O-N 3.07Å; P215-I217 VanDerWaalsContact O-N 3.13Å
218T28.6Very low32.9Very low121 Ų121156.7 Ų156.774%0.74281%0.805SS**  trans-68.4127.3166.243.50000110.3
219N37.2Very low32.9Very low159 Ų159157.4 Ų157.485%0.8580%0.798SS**  trans-136.1110.9153.9-88.7-27.4000110
220K32.7Very low32.6Very low207 Ų207161 Ų16190%0.982%0.815SS**  trans-83.7155.9165.5-89.5-179.1174.21760109.4
221A38.5Very low32.6Very low102 Ų102156.9 Ų156.984%0.84381%0.807SS**  trans91.2140.8166.900000116.2
222A37.1Very low32.9Very low92 Ų92156.3 Ų156.376%0.7681%0.812SS**  cis-171.2143.3-22.600000105.6
223K33Very low32.8Very low199 Ų199158.2 Ų158.287%0.86581%0.814SS**  trans28.6124.5153.1-89.2173.9173.5174.50118
224K35.5Very low32.9Very low184 Ų184157.4 Ų157.480%0.882%0.82SS**  -179.9144.766.2-121.9176.5178.2-177.90109.9
225T31.5Very low32.8Very low113 Ų113157.6 Ų157.669%0.69382%0.821SS**  trans21.6129.314236.30000118.7
226E36.4Very low32.6Very low190 Ų190161 Ų16189%0.88883%0.827SS**  -173.6154.570.7-125.3158.2-147.500112.7
227K30.1Very low32.8Very low201 Ų201157.8 Ų157.887%0.87483%0.825SS**  trans-73.9141.4179.4-73.9172171.8176.50112.6
228K33.8Very low32.3Very low212 Ų212156.4 Ų156.492%0.92282%0.823SS**  trans-162.7130.5131-121.4175179179.30112.8
229N29.4Very low32.4Very low148 Ų148157.5 Ų157.579%0.79183%0.83SS**  trans-80.7161.6176.3-94.8-5.8000112.5
230E31Very low31.9Very low177 Ų177160.9 Ų160.983%0.82783%0.83SS**  trans71.1132.4151.9-93.6173.215400116.7
231T27.6Very low31.8Very low113 Ų113156.8 Ų156.869%0.69383%0.828SS**  cis-162.5155.927.3-43.40000105.9
232L33.9Very low31.3Very low171 Ų171159.4 Ų159.490%0.89583%0.828SS**  trans-171.3137.4141-98.9157000112.4
233K28.7Very low30.9Very low197 Ų197161.1 Ų161.186%0.85783%0.833SS**  trans-70.7145.9-171.4-61.2171.2175.8179.20112
234V32.3Very low30.6Very low147 Ų147161.1 Ų161.189%0.89183%0.833SS**  trans-109.3120.71641790000108.6
235S33.4Very low30.2Very low108 Ų108157.9 Ų157.976%0.75583%0.833SS**  trans-86.7136.8168.649.10000110.2
236E28.6Very low30Very low187 Ų187158 Ų15887%0.87483%0.834SS**  trans-62.8141.8177.7-69171.7139.700113
237T31.1Very low29.4Very low139 Ų139153.4 Ų153.485%0.85383%0.828SS**  trans-145123.1146.2-53.40000109.4
238V28.4Very low29.3Very low117 Ų117151 Ų15171%0.70982%0.824SS**  trans-72.3130.5-178.3168.60000111
239V31.2Very low28.8Very low145 Ų145146.9 Ų146.988%0.87982%0.817SS**  trans-136.5126.5149.1-174.80000109.2
240R26.2Very low28.9Very low230 Ų230147.4 Ų147.487%0.86882%0.819SS**  trans-69.7137.7-173.9-70.4169.4167.9155.3-4.7112.5
241S30.9Very low28.9Very low121 Ų121148.4 Ų148.485%0.84682%0.82SS**  trans-156.3122.4148.8174.60000109.1
242N27.5Very low28.9Very low157 Ų157146.2 Ų146.284%0.8482%0.82SS**  trans-64.5129.5-176.5-73.6-19.9000111.9
243C29.2Very low28.7Very low128 Ų128145 Ų14587%0.86581%0.814SS**  trans-153129.5144.7-137.20000110.2S245C243-S245 PolarHBondContact O-N 2.98Å
244F26.4Very low28.6Very low199 Ų199141.8 Ų141.887%0.87381%0.814SS**  trans-64.7124.7-176.2-99.5-107000111.2
245S27.2Very low28.5Very low115 Ų115141.1 Ų141.180%0.80481%0.81SS**  trans-105.7109.1163.354.10000108.9C243C243-S245 PolarHBondContact O-N 2.98Å
246V26.6Very low28.1Very low117 Ų117138.8 Ų138.871%0.70980%0.803SS**  trans-90.7112.6164.2174.40000107.3
247A24Very low27.9Very low93 Ų93136.1 Ų136.177%0.76980%0.799SS**  trans-82.1117.2169.200000108.8
248L27.5Very low27.6Very low151 Ų151130.8 Ų130.879%0.79177%0.769SS**  trans-104104.5166.7-105.2147.6000108.1L250L248-L250 PolarHBondContact O-N 3.26Å
249T23.5Very low27.5Very low125 Ų125126.6 Ų126.677%0.76775%0.745SS**  trans-77.4107.1170.4-53.50000108.6
250L31.9Very low27.5Very low159 Ų159120.3 Ų120.383%0.83271%0.706SS**  trans-90.6111164.7-76169.3000108.7L248 G252L248-L250 PolarHBondContact O-N 3.26Å; L250-G252 PolarHBondContact O-N 3.07Å
251K30.2Very low27.7Very low198 Ų198110.9 Ų110.986%0.86167%0.674SS**  trans-61.4129163.2-78.2178.9174.5177.20107.8
252G28.3Very low27.8Very low67 Ų67109.2 Ų109.269%0.69166%0.658SS**  trans-71147.2-178.900000113L250L250-G252 PolarHBondContact O-N 3.07Å
253D28.9Very low28.1Very low144 Ų144104.3 Ų104.377%0.7763%0.634SS**  trans-146.3136.5146.1-82.9-41.6000106.9V255D253-V255 HydrophobicContact CB-CG2 4.46Å; D253-V255 PolarHBondContact O-N 3.09Å
254P27.2Very low28.3Very low130 Ų130102 Ų10284%0.84462%0.617SS**  trans-82.8104.1178.832.3-28.1000108.4
255V31Very low28.6Very low134 Ų13499.2 Ų99.281%0.81262%0.616SS**  trans-110.7117.2176.8-174.70000110.2D253D253-V255 HydrophobicContact CB-CG2 4.46Å; D253-V255 PolarHBondContact O-N 3.09Å
256G25.2Very low28.8Very low58 Ų5898.1 Ų98.160%0.59861%0.609SS**  trans-56.9139.7-17600000114.1A258G256-A258 PolarHBondContact O-N 3.13Å; G256-A258 VanDerWaalsContact O-N 3.12Å
257V24.3Very low29Very low132 Ų13298.3 Ų98.380%0.862%0.615SS**  trans-41.3110.2179.9-165.80000111.9
258A25.1Very low29.3Very low27 Ų27102.2 Ų102.222%0.22362%0.618CS.*  trans-133.9122164.500000106.4K26 G256K26-A258 HydrophobicContact CD-CB 3.61Å; K26-A258 HydrophobicContact CG-CB 4.09Å; G256-A258 PolarHBondContact O-N 3.13Å; G256-A258 VanDerWaalsContact O-N 3.12Å
259S25.3Very low29.4Very low29 Ų29100.3 Ų100.320%0.20362%0.617CS.*  trans-83.5125.7-169.5-176.40000110P25 Q164P25-S259 WeakPolarHBondContact CD-O 3.4Å; P25-S259 WeakPolarHBondContact CG-O 3.4Å; Q164-S259 PolarHBondContact NE2-OG 3.4Å; Q164-S259 PolarHBondContact OE1-OG 3.43Å
260Q30.8Very low29.5Very low13 Ų13103.9 Ų103.96%0.06162%0.623CS.*SBendtrans163.8156.4156-105.2163.340.300116.5A22 K23 H24 P25 V262A22-Q260 PolarHBondContact O-OE1 3.41Å; K23-Q260 WeakPolarHBondContact O-CB 3.48Å; K23-Q260 WeakPolarHBondContact O-CG 3.5Å; K23-Q260 PolarHBondContact O-OE1 3.17Å; H24-Q260 VanDerWaalsContact CA-CB 3.47Å; H24-Q260 HydrophobicContact CB-CB 4.01Å; P25-Q260 VanDerWaalsContact CD-CD 3.4Å; Q260-V262 WeakPolarHBondContact O-CG2 3.1Å; Q260-V262 PolarHBondContact O-N 3.25Å; Q260-V262 VanDerWaalsContact O-N 3.12Å
261V31.8Very low29.5Very low32 Ų32102.1 Ų102.119%0.19462%0.618CS.*  trans-45.4108.3-175.8179.40000112.4V30 V161 T263V30-V261 VanDerWaalsContact CG1-O 3.28Å; V30-V261 WeakPolarHBondContact CG1-O 3.47Å; V161-V261 HydrophobicContact CG1-CG1 4.12Å; V261-T263 HydrophobicContact CG1-CG2 4.43Å
262V31Very low29.7Very low85 Ų8598.3 Ų98.352%0.51561%0.614SS.*BIsolated β-bridgetrans-9797.1172.2-177.60000107.7Q260Q260-V262 WeakPolarHBondContact O-CG2 3.1Å; Q260-V262 PolarHBondContact O-N 3.25Å; Q260-V262 VanDerWaalsContact O-N 3.12Å
263T35.4Very low30Very low55 Ų55100.9 Ų100.934%0.33762%0.621SS.*PPolyproline II helixtrans-67.8130.2163470000108.3V261V261-T263 HydrophobicContact CG1-CG2 4.43Å
264P33.6Very low29.9Very low78 Ų78103.1 Ų103.151%0.50662%0.624SS.*PPolyproline II helixtrans-65.1137.217426.8-30.5000110.1D159 S266D159-P264 VanDerWaalsContact OD1-CD 3.27Å; D159-P264 WeakPolarHBondContact OD1-CD 3.18Å; P264-S266 PolarHBondContact O-N 2.66Å
265V32.2Very low30.3Very low141 Ų141103.4 Ų103.486%0.85562%0.623SS**PPolyproline II helixtrans-53.6127.7173.3174.50000109.2S267V265-S267 PolarHBondContact O-N 3.08Å
266S31.1Very low30.2Very low93 Ų93104.5 Ų104.565%0.6562%0.624SS**PPolyproline II helixtrans-56.4133.8175.565.30000110.5P264 E268P264-S266 PolarHBondContact O-N 2.66Å; S266-E268 PolarHBondContact O-N 2.74Å
267S31.4Very low30.8Very low121 Ų121115 Ų11585%0.84665%0.653SS**  trans-60.1105.8167.153.90000110V265V265-S267 PolarHBondContact O-N 3.08Å
268E29.8Very low31.1Very low174 Ų174114.1 Ų114.181%0.81365%0.645SS**  trans-74.9149.6163.4-75.1-170.1151.300110.8S266S266-E268 PolarHBondContact O-N 2.74Å
269S29.1Very low31.4Very low112 Ų112118.7 Ų118.778%0.78367%0.668SS**  trans86.975.7169.775.60000118
270F26.9Very low31.8Very low200 Ų200123.7 Ų123.788%0.87769%0.693SS**  trans-122.997.6137.3-158.5-95.5000108.9
271T32Very low31.8Very low121 Ų121130.2 Ų130.274%0.74273%0.731SS**PPolyproline II helixtrans-84.3128.5170.729.70000109.6S273T271-S273 PolarHBondContact O-N 2.69Å
272P32.6Very low31.8Very low118 Ų118136.3 Ų136.377%0.76676%0.764SS**PPolyproline II helixtrans-84.1117.1177.432-29000109.7
273S35Very low31.9Very low122 Ų122139.7 Ų139.785%0.85378%0.781SS**PPolyproline II helixtrans-85.4118.1163.8-80.40000110.2T271T271-S273 PolarHBondContact O-N 2.69Å
274K28Very low31.7Very low191 Ų191145.8 Ų145.883%0.8381%0.812SS**PPolyproline II helixtrans-50.3136.9165.6-74.6175.9170.1-178.20112.5
275V35.3Very low31.5Very low136 Ų136151 Ų15182%0.82484%0.836SS**  trans-151.3101.1136.7-176.60000106.2
276L29.3Very low31.5Very low157 Ų157151.8 Ų151.882%0.82283%0.834SS**  51.78096.7-96.1127.2000116.2
277K37.1Very low31.5Very low277 Ų277157.2 Ų157.2100%1.20485%0.851SS**  -170.30106.7-109.7-176.8-179-179.90109.6

Retrieved 277 of 277 residues in 288.3 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).