A0A077ZJR8_TRITR Loading...

Glutamyl-tRNA(Gln) amidotransferase subunit A, mi tochondrial

AlphaFold DB , UniProt , Accession A0A077ZJR8, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 189 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
1M44.5Very low83.4Confident244 Ų24488.9 Ų88.9100%1.20253%0.531SS*.  0123.60-85.3173.2175.400108.1
2G63.1Low84.7Confident76 Ų7681.5 Ų81.578%0.78449%0.487SS*.PPolyproline II helixtrans-71.3148171.700000110.6
3F71.4Confident85.7Confident205 Ų20575.5 Ų75.590%0.89945%0.451SS*.PPolyproline II helixtrans-57.1139174.4-76.6-86.9000110.6
4P81.6Confident86.7Confident86 Ų8670.1 Ų70.156%0.55842%0.419SS*.PPolyproline II helixtrans-59144.9176.524.1-31.9000110.6F8P4-F8 HydrophobicContact CB-CB 3.63Å; P4-F8 HydrophobicContact CB-CD1 3.89Å; P4-F8 HydrophobicContact CB-CD2 4.15Å; P4-F8 HydrophobicContact CB-CG 3.61Å; P4-F8 HydrophobicContact CG-CD1 4.38Å
5G85.7Confident87.5Confident41 Ų4165.4 Ų65.442%0.42339%0.391SS..PPolyproline II helixtrans-62.6161.817800000112.2L7 F8G5-L7 PolarHBondContact O-N 3.05Å; G5-F8 WeakPolarHBondContact O-CB 3.13Å; G5-F8 PolarHBondContact O-N 2.84Å
6S90.2Very high88.2Confident78 Ų7861.8 Ų61.855%0.54537%0.369SS..THydrogen-bonded Turntrans-61.5-8.7-174.661.60000116Y177S6-Y177 PolarHBondContact N-OH 3.37Å; S6-Y177 VanDerWaalsContact N-OH 3.15Å; S6-Y177 PolarHBondContact OG-OH 3.3Å
7L93.9Very high88.8Confident4 Ų458.2 Ų58.22%0.02135%0.347CS..THydrogen-bonded Turntrans-107.7-0.4179-74.5-166.5000114G5 G9 V10 L47 A50 C52 K172 V173 Y177G5-L7 PolarHBondContact O-N 3.05Å; L7-G9 PolarHBondContact O-N 3.14Å; L7-V10 HydrophobicContact CD2-CG2 4.37Å; L7-V10 WeakPolarHBondContact O-CB 3.23Å; L7-V10 WeakPolarHBondContact O-CG2 3.43Å; L7-V10 PolarHBondContact O-N 3.16Å; L7-V10 VanDerWaalsContact O-N 3.09Å; L7-L47 HydrophobicContact CD1-CD2 4.21Å; L7-A50 CarbonylContact C-O 3.6Å; L7-A50 HydrophobicContact CB-CB 4.01Å; L7-A50 HydrophobicContact CD1-CB 4.17Å; L7-C52 PolarHBondContact O-SG 3.45Å; L7-C52 VanDerWaalsContact O-SG 3.41Å; L7-K172 HydrophobicContact CD2-CB 4.44Å; L7-V173 HydrophobicContact CD1-CG2 4.42Å; L7-V173 HydrophobicContact CD2-CG2 4.05Å; L7-Y177 HydrophobicContact CB-CE1 4.35Å; L7-Y177 HydrophobicContact CB-CE2 4.15Å; L7-Y177 HydrophobicContact CD1-CD1 3.99Å; L7-Y177 HydrophobicContact CD1-CD2 3.19Å; L7-Y177 HydrophobicContact CD1-CE1 4.28Å; L7-Y177 HydrophobicContact CD1-CE2 3.57Å; L7-Y177 HydrophobicContact CD1-CG 3.39Å; L7-Y177 HydrophobicContact CG-CD2 3.68Å; L7-Y177 HydrophobicContact CG-CE1 4.44Å; L7-Y177 HydrophobicContact CG-CE2 3.48Å; L7-Y177 VanDerWaalsContact CG-CE2 3.48Å; L7-Y177 HydrophobicContact CG-CG 4.23Å
8F95.3Very high89.3Confident138 Ų13855 Ų5561%0.60533%0.328SS*.THydrogen-bonded Turntrans-62.1130.7178.7-175.3-95.2000110.8P4 G5 V10 A50P4-F8 HydrophobicContact CB-CB 3.63Å; P4-F8 HydrophobicContact CB-CD1 3.89Å; P4-F8 HydrophobicContact CB-CD2 4.15Å; P4-F8 HydrophobicContact CB-CG 3.61Å; P4-F8 HydrophobicContact CG-CD1 4.38Å; G5-F8 WeakPolarHBondContact O-CB 3.13Å; G5-F8 PolarHBondContact O-N 2.84Å; F8-V10 PolarHBondContact O-N 3.16Å; F8-A50 PolarHBondContact N-O 3.49Å
9G96.5Very high89.8Confident33 Ų3352.2 Ų52.234%0.3431%0.311SS..THydrogen-bonded Turntrans71.51.9-177.200000114.8L7 P11 G51L7-G9 PolarHBondContact O-N 3.14Å; G9-P11 WeakPolarHBondContact O-CD 3.41Å; G9-G51 PolarHBondContact N-O 3.14Å
10V96.9Very high90.2Very high28 Ų2849.8 Ų49.817%0.1730%0.297CS..  trans-74.8122.6-177.3177.80000110.1L7 F8 C52 I53 K115 F116L7-V10 HydrophobicContact CD2-CG2 4.37Å; L7-V10 WeakPolarHBondContact O-CB 3.23Å; L7-V10 WeakPolarHBondContact O-CG2 3.43Å; L7-V10 PolarHBondContact O-N 3.16Å; L7-V10 VanDerWaalsContact O-N 3.09Å; F8-V10 PolarHBondContact O-N 3.16Å; V10-C52 WeakPolarHBondContact O-CA 3.17Å; V10-C52 WeakPolarHBondContact O-CB 3.44Å; V10-I53 PolarHBondContact O-N 3.37Å; V10-K115 HydrophobicContact CG1-CB 3.7Å; V10-K115 HydrophobicContact CG1-CG 3.7Å; V10-F116 HydrophobicContact CG1-CD1 4.03Å; V10-F116 HydrophobicContact CG1-CE1 3.79Å
11P98.3Very high90.6Very high45 Ų4552.8 Ų52.829%0.29231%0.307SS..EExtended strand (participates in β ladder)trans-77.7132.1179.930.1-33.8000111.4G9 I53 L55 K115G9-P11 WeakPolarHBondContact O-CD 3.41Å; P11-I53 CarbonylContact C-O 3.22Å; P11-I53 WeakPolarHBondContact CA-O 3.19Å; P11-L55 HydrophobicContact CB-CD1 3.87Å; P11-L55 HydrophobicContact CB-CD2 3.89Å; P11-L55 HydrophobicContact CB-CG 3.83Å; P11-K115 HydrophobicContact CG-CB 4.26Å; P11-K115 WeakPolarHBondContact O-CB 3.41Å; P11-K115 PolarHBondContact O-N 2.92Å
12F98.5Very high93.2Very high0 Ų049.6 Ų49.60%029%0.286CS..EExtended strand (participates in β ladder)trans-132.9156176.481.3-77.8000112.4L14 L47 L48 C52 I53 L54 L55 F116F12-L14 HydrophobicContact CE2-CB 4.49Å; F12-L47 HydrophobicContact CD2-CD1 3.77Å; F12-L47 HydrophobicContact CE1-CB 4.16Å; F12-L47 HydrophobicContact CE2-CB 4.45Å; F12-L47 HydrophobicContact CE2-CD1 3.62Å; F12-L47 HydrophobicContact CG-CD1 4.3Å; F12-L47 HydrophobicContact CZ-CB 4.01Å; F12-L47 HydrophobicContact CZ-CD1 4.03Å; F12-L48 HydrophobicContact CE1-CD2 4.41Å; F12-C52 HydrophobicContact CD1-CB 3.56Å; F12-C52 HydrophobicContact CE1-CB 3.75Å; F12-I53 VanDerWaalsContact CD1-O 3.27Å; F12-I53 WeakPolarHBondContact CD1-O 3.34Å; F12-I53 PolarHBondContact N-O 3.45Å; F12-L54 HydrophobicContact CD1-CB 4.48Å; F12-L54 HydrophobicContact CD2-CD1 4.22Å; F12-L54 HydrophobicContact CE1-CB 3.73Å; F12-L54 HydrophobicContact CE1-CD1 4.34Å; F12-L54 HydrophobicContact CE2-CD1 3.69Å; F12-L54 HydrophobicContact CZ-CB 3.76Å; F12-L54 HydrophobicContact CZ-CD1 3.77Å; F12-L54 HydrophobicContact CZ-CG 4.28Å; F12-L55 PolarHBondContact O-N 2.88Å; F12-F116 VanDerWaalsContact CA-O 3.27Å; F12-F116 WeakPolarHBondContact CA-O 3.43Å; F12-F116 HydrophobicContact CB-CD1 4.07Å; F12-F116 HydrophobicContact CB-CD2 4Å; F12-F116 HydrophobicContact CB-CE1 3.61Å; F12-F116 HydrophobicContact CB-CE2 3.53Å; F12-F116 HydrophobicContact CB-CG 4.25Å; F12-F116 HydrophobicContact CB-CZ 3.31Å; F12-F116 HydrophobicContact CD1-CZ 4.47Å; F12-F116 HydrophobicContact CD2-CE2 4.24Å; F12-F116 HydrophobicContact CD2-CZ 4.43Å; F12-F116 HydrophobicContact CG-CE2 4.08Å; F12-F116 AromaticContact CG-CZ 3.87Å; F12-F116 HydrophobicContact CG-CZ 3.87Å
13A98.8Very high94.8Very high3 Ų348.6 Ų48.63%0.02527%0.265CS..EExtended strand (participates in β ladder)trans-116.9158.6173.700000111.1T58 V108 A114 F116 A117 L118A13-T58 HydrophobicContact CB-CG2 3.51Å; A13-V108 HydrophobicContact CB-CG1 3.69Å; A13-V108 HydrophobicContact CB-CG2 4.38Å; A13-A114 HydrophobicContact CB-CB 4Å; A13-F116 PolarHBondContact N-O 3.29Å; A13-F116 VanDerWaalsContact N-O 3.14Å; A13-A117 HydrophobicContact CB-CB 4.07Å; A13-A117 CarbonylContact O-C 3.56Å; A13-A117 WeakPolarHBondContact O-CA 3.26Å; A13-L118 PolarHBondContact O-N 3.35Å
14L98.5Very high96.1Very high0 Ų040.7 Ų40.70%024%0.241CC..EExtended strand (participates in β ladder)trans-130.8120.8-169.8-174.564.4000110.8F12 D16 F18 T20 V44 L54 G56 K57 T58 L118F12-L14 HydrophobicContact CE2-CB 4.49Å; L14-D16 PolarHBondContact O-N 3.43Å; L14-F18 HydrophobicContact CD1-CB 3.52Å; L14-F18 HydrophobicContact CD1-CD2 3.47Å; L14-F18 VanDerWaalsContact CD1-CD2 3.47Å; L14-F18 HydrophobicContact CD1-CE2 4.31Å; L14-F18 HydrophobicContact CD1-CG 3.61Å; L14-F18 HydrophobicContact CD2-CB 3.85Å; L14-F18 HydrophobicContact CG-CB 3.74Å; L14-F18 HydrophobicContact CG-CD2 4.12Å; L14-F18 HydrophobicContact CG-CG 4.27Å; L14-T20 WeakPolarHBondContact CD2-OG1 3.42Å; L14-V44 HydrophobicContact CD1-CG2 4.09Å; L14-V44 HydrophobicContact CD2-CG2 3.55Å; L14-V44 HydrophobicContact CG-CG2 4.49Å; L14-L54 HydrophobicContact CB-CD1 3.76Å; L14-L54 HydrophobicContact CD2-CD1 4.47Å; L14-G56 PolarHBondContact N-O 2.68Å; L14-K57 HydrophobicContact CB-CD 4.43Å; L14-K57 HydrophobicContact CD2-CD 4.16Å; L14-K57 CarbonylContact O-C 3.59Å; L14-K57 VanDerWaalsContact O-CA 3.26Å; L14-K57 WeakPolarHBondContact O-CA 3.23Å; L14-T58 PolarHBondContact O-N 2.94Å; L14-L118 HydrophobicContact CD1-CB 3.81Å; L14-L118 HydrophobicContact CD1-CD1 3.82Å; L14-L118 HydrophobicContact CD1-CG 4.27Å
15K98.8Very high96.9Very high0 Ų036.6 Ų36.60%021%0.214CC..EExtended strand (participates in β ladder)trans-50.4140169.4-170.6-179.3-176.1-167.20110.8C17 F18 K57 T58 M60 S64 S101 S102 L118 S120K15-C17 VanDerWaalsContact CD-SG 3.56Å; K15-C17 PolarHBondContact O-N 2.82Å; K15-F18 HydrophobicContact CB-CD2 4.11Å; K15-F18 HydrophobicContact CB-CE2 4.11Å; K15-F18 WeakPolarHBondContact O-CD2 3.38Å; K15-F18 PolarHBondContact O-N 3.49Å; K15-K57 PolarHBondContact O-NZ 3.21Å; K15-T58 VanDerWaalsContact CA-OG1 3.31Å; K15-T58 WeakPolarHBondContact CA-OG1 3.35Å; K15-T58 PolarHBondContact N-OG1 3.39Å; K15-M60 HydrophobicContact CD-SD 4.29Å; K15-M60 HydrophobicContact CG-CB 4.14Å; K15-M60 HydrophobicContact CG-CG 4.44Å; K15-M60 HydrophobicContact CG-SD 3.68Å; K15-S64 PolarHBondContact NZ-OG 3.46Å; K15-S101 WeakPolarHBondContact CE-O 3.09Å; K15-S101 PolarHBondContact NZ-OG 2.94Å; K15-S102 WeakPolarHBondContact CD-OG 3.02Å; K15-S102 PolarHBondContact NZ-OG 3.38Å; K15-L118 VanDerWaalsContact CB-O 3.24Å; K15-L118 WeakPolarHBondContact CB-O 3.21Å; K15-L118 PolarHBondContact N-O 3Å; K15-S120 PolarHBondContact NZ-O 3.25Å; K15-S120 PolarHBondContact NZ-OG 2.84Å
16D98.6Very high97.5Very high8 Ų835.3 Ų35.34%0.04320%0.198CC..THydrogen-bonded Turntrans-71.26.9-170.2-16341.5000115.3L14 T25 T26 L27 G28 K57 T58 M60L14-D16 PolarHBondContact O-N 3.43Å; D16-T25 WeakPolarHBondContact O-CG2 3.21Å; D16-T26 PolarHBondContact OD1-N 3.41Å; D16-T26 WeakPolarHBondContact OD2-CA 3.36Å; D16-T26 PolarHBondContact OD2-N 3.39Å; D16-T26 PolarHBondContact OD2-OG1 2.91Å; D16-L27 PolarHBondContact O-N 3.41Å; D16-L27 PolarHBondContact OD2-N 2.71Å; D16-G28 PolarHBondContact OD2-N 3.34Å; D16-K57 HydrophobicContact CB-CB 4.4Å; D16-K57 WeakPolarHBondContact OD1-CE 3.26Å; D16-K57 IonicContact OD1-NZ 3.19Å; D16-T58 WeakPolarHBondContact CB-O 3.45Å; D16-T58 PolarHBondContact N-O 3.08Å; D16-M60 HydrophobicContact CB-CG 4.18Å; D16-M60 HydrophobicContact CB-SD 3.85Å
17C98.4Very high97.9Very high0 Ų031.6 Ų31.60%017%0.172CC..THydrogen-bonded Turntrans-95.4-2.2172.863.90000114.6K15 L27 M60 L150 V151K15-C17 VanDerWaalsContact CD-SG 3.56Å; K15-C17 PolarHBondContact O-N 2.82Å; C17-L27 HydrophobicContact CB-CD2 4.29Å; C17-L27 HydrophobicContact CB-CG 4.08Å; C17-M60 HydrophobicContact CB-CE 4.06Å; C17-M60 HydrophobicContact CB-SD 3.98Å; C17-L150 HydrophobicContact CB-CD1 4.08Å; C17-L150 WeakPolarHBondContact SG-CD1 3.25Å; C17-V151 PolarHBondContact O-N 2.88Å
18F98.6Very high98.1Very high1 Ų131.4 Ų31.40%0.00417%0.171CC..BIsolated β-bridgetrans-94.8119.9175.4-68.3-81.7000111.2L14 K15 T20 A41 L43 K57 L118 G119 G149 L150 P160L14-F18 HydrophobicContact CD1-CB 3.52Å; L14-F18 HydrophobicContact CD1-CD2 3.47Å; L14-F18 VanDerWaalsContact CD1-CD2 3.47Å; L14-F18 HydrophobicContact CD1-CE2 4.31Å; L14-F18 HydrophobicContact CD1-CG 3.61Å; L14-F18 HydrophobicContact CD2-CB 3.85Å; L14-F18 HydrophobicContact CG-CB 3.74Å; L14-F18 HydrophobicContact CG-CD2 4.12Å; L14-F18 HydrophobicContact CG-CG 4.27Å; K15-F18 HydrophobicContact CB-CD2 4.11Å; K15-F18 HydrophobicContact CB-CE2 4.11Å; K15-F18 WeakPolarHBondContact O-CD2 3.38Å; K15-F18 PolarHBondContact O-N 3.49Å; F18-T20 PolarHBondContact O-N 3.08Å; F18-T20 PolarHBondContact O-OG1 3.14Å; F18-A41 HydrophobicContact CB-CB 4.41Å; F18-A41 HydrophobicContact CD1-CB 4.28Å; F18-L43 HydrophobicContact CE1-CD1 3.91Å; F18-L43 HydrophobicContact CZ-CD1 4.5Å; F18-K57 PolarHBondContact O-NZ 3.42Å; F18-L118 HydrophobicContact CD2-CB 4.45Å; F18-L118 HydrophobicContact CE2-CB 3.99Å; F18-L118 HydrophobicContact CZ-CB 4.41Å; F18-G119 WeakPolarHBondContact CZ-O 3.05Å; F18-G149 CarbonylContact C-O 3.58Å; F18-G149 WeakPolarHBondContact CA-O 3.3Å; F18-L150 HydrophobicContact CD1-CB 4.17Å; F18-L150 HydrophobicContact CD1-CD1 4.11Å; F18-L150 HydrophobicContact CE1-CB 4.05Å; F18-L150 HydrophobicContact CE1-CD1 3.86Å; F18-L150 HydrophobicContact CE1-CD2 4.44Å; F18-L150 HydrophobicContact CE1-CG 4.34Å; F18-L150 HydrophobicContact CE2-CD1 4.44Å; F18-L150 HydrophobicContact CG-CD1 4.5Å; F18-L150 HydrophobicContact CZ-CD1 4.04Å; F18-P160 HydrophobicContact CE1-CB 4.09Å; F18-P160 HydrophobicContact CE1-CG 4.36Å; F18-P160 HydrophobicContact CZ-CB 4.01Å
19S98.7Very high98.2Very high1 Ų125 Ų251%0.00714%0.144CC..  trans-56131176.7-59.50000111.3A41 G149S19-A41 PolarHBondContact O-N 3.19Å; S19-G149 WeakPolarHBondContact CB-O 3.22Å; S19-G149 PolarHBondContact N-O 3.39Å; S19-G149 PolarHBondContact OG-O 3.2Å
20T98.5Very high98.3Very high5 Ų528.4 Ų28.43%0.03115%0.153CC..  trans-134.9121.9178.7-53.30000107.9L14 F18 K22 V23 Y39 V44 L54L14-T20 WeakPolarHBondContact CD2-OG1 3.42Å; F18-T20 PolarHBondContact O-N 3.08Å; F18-T20 PolarHBondContact O-OG1 3.14Å; T20-K22 PolarHBondContact O-N 3.47Å; T20-V23 HydrophobicContact CG2-CB 3.72Å; T20-V23 HydrophobicContact CG2-CG1 4.3Å; T20-V23 HydrophobicContact CG2-CG2 3.73Å; T20-V23 PolarHBondContact O-N 3.2Å; T20-Y39 CarbonylContact C-O 3.56Å; T20-V44 HydrophobicContact CG2-CG1 4.37Å; T20-L54 HydrophobicContact CG2-CD2 3.91Å
21K98.5Very high98.3Very high113 Ų11334.5 Ų34.549%0.49118%0.182SC..THydrogen-bonded Turntrans-56.6122.1-170.5-179.9169-174.71780110.6V23 P37 S38 Y39 N40K21-V23 PolarHBondContact O-N 3.01Å; K21-P37 CarbonylContact C-O 3.29Å; K21-P37 WeakPolarHBondContact CA-O 3.49Å; K21-S38 WeakPolarHBondContact CD-O 3.5Å; K21-S38 WeakPolarHBondContact CE-O 3.49Å; K21-S38 WeakPolarHBondContact CG-O 3.39Å; K21-Y39 PolarHBondContact N-O 3.33Å; K21-N40 WeakPolarHBondContact CB-OD1 3.48Å; K21-N40 PolarHBondContact N-OD1 3.09Å
22K98Very high98.3Very high176 Ų17634.2 Ų34.277%0.76518%0.178SC*.THydrogen-bonded Turntrans59.818-179.9-56.9176.4176.9-173.10114.4T20 P37T20-K22 PolarHBondContact O-N 3.47Å; K22-P37 PolarHBondContact N-O 3.23Å
23V98.1Very high98.2Very high56 Ų5637.1 Ų37.134%0.33920%0.198SC..SBendtrans-114.7133.9175175.80000108.4T20 K21 T25 P37 K57T20-V23 HydrophobicContact CG2-CB 3.72Å; T20-V23 HydrophobicContact CG2-CG1 4.3Å; T20-V23 HydrophobicContact CG2-CG2 3.73Å; T20-V23 PolarHBondContact O-N 3.2Å; K21-V23 PolarHBondContact O-N 3.01Å; V23-T25 PolarHBondContact O-N 3.29Å; V23-T25 PolarHBondContact O-OG1 2.66Å; V23-P37 VanDerWaalsContact O-CD 3.28Å; V23-P37 WeakPolarHBondContact O-CD 3.36Å; V23-K57 HydrophobicContact CG1-CD 4.25Å; V23-K57 HydrophobicContact CG1-CG 4.09Å
24G98.1Very high98.1Very high39 Ų3944.5 Ų44.540%0.40224%0.237SC..  trans-51.413217800000111.8Y35G24-Y35 WeakPolarHBondContact CA-O 3.23Å
25T98.5Very high98.1Very high0 Ų048.4 Ų48.40%025%0.253CS..  trans-131.989.8179.1-60.60000107.1D16 V23 L27 Y35 P37D16-T25 WeakPolarHBondContact O-CG2 3.21Å; V23-T25 PolarHBondContact O-N 3.29Å; V23-T25 PolarHBondContact O-OG1 2.66Å; T25-L27 HydrophobicContact CG2-CD1 4.07Å; T25-Y35 PolarHBondContact N-O 2.8Å; T25-Y35 VanDerWaalsContact O-CD1 3.28Å; T25-Y35 WeakPolarHBondContact O-CD1 3.35Å; T25-P37 HydrophobicContact CG2-CG 4.5Å; T25-P37 WeakPolarHBondContact OG1-CD 3.5Å
26T98.3Very high98Very high13 Ų1351 Ų518%0.0827%0.274CS..  trans-97.7-12.4-16682.40000113.7D16 G28 S29 L32 F74D16-T26 PolarHBondContact OD1-N 3.41Å; D16-T26 WeakPolarHBondContact OD2-CA 3.36Å; D16-T26 PolarHBondContact OD2-N 3.39Å; D16-T26 PolarHBondContact OD2-OG1 2.91Å; T26-G28 PolarHBondContact O-N 3.15Å; T26-G28 PolarHBondContact OG1-N 2.89Å; T26-S29 WeakPolarHBondContact O-CB 3.27Å; T26-S29 PolarHBondContact O-N 2.99Å; T26-L32 WeakPolarHBondContact O-CB 3.28Å; T26-F74 HydrophobicContact CG2-CZ 4.22Å; T26-F74 VanDerWaalsContact OG1-CE2 3.26Å; T26-F74 WeakPolarHBondContact OG1-CE2 3.22Å
27L98.2Very high98Very high1 Ų150.7 Ų50.71%0.00527%0.272CS..THydrogen-bonded Turntrans54.830.7-171.2-74.882.1000112.2D16 C17 T25 S29 L32 M60 E62 F63 V151D16-L27 PolarHBondContact O-N 3.41Å; D16-L27 PolarHBondContact OD2-N 2.71Å; C17-L27 HydrophobicContact CB-CD2 4.29Å; C17-L27 HydrophobicContact CB-CG 4.08Å; T25-L27 HydrophobicContact CG2-CD1 4.07Å; L27-S29 PolarHBondContact O-N 2.9Å; L27-L32 HydrophobicContact CB-CD1 4.28Å; L27-L32 HydrophobicContact CD1-CD1 3.59Å; L27-L32 HydrophobicContact CG-CD1 4.39Å; L27-M60 HydrophobicContact CB-CE 4.2Å; L27-M60 HydrophobicContact CG-CE 4.4Å; L27-E62 CarbonylContact O-C 3.48Å; L27-E62 VanDerWaalsContact O-CA 3.29Å; L27-E62 WeakPolarHBondContact O-CA 3.37Å; L27-F63 HydrophobicContact CB-CD1 4.19Å; L27-F63 HydrophobicContact CD2-CD1 3.82Å; L27-F63 PolarHBondContact O-N 2.69Å; L27-V151 HydrophobicContact CD1-CB 4.09Å; L27-V151 HydrophobicContact CD1-CG1 4.16Å; L27-V151 HydrophobicContact CD1-CG2 3.97Å; L27-V151 HydrophobicContact CD2-CB 3.81Å; L27-V151 HydrophobicContact CD2-CG1 3.48Å; L27-V151 VanDerWaalsContact CD2-CG1 3.48Å; L27-V151 HydrophobicContact CG-CB 4.46Å; L27-V151 HydrophobicContact CG-CG1 4.45Å
28G97.7Very high98Very high0 Ų055.4 Ų55.40%031%0.305CS..THydrogen-bonded Turntrans66.513.1-174.100000114.1D16 T26 T72 R73D16-G28 PolarHBondContact OD2-N 3.34Å; T26-G28 PolarHBondContact O-N 3.15Å; T26-G28 PolarHBondContact OG1-N 2.89Å; G28-T72 PolarHBondContact O-OG1 3.08Å; G28-R73 VanDerWaalsContact O-CB 3.23Å; G28-R73 WeakPolarHBondContact O-CB 3.47Å; G28-R73 PolarHBondContact O-N 2.98Å
29S98.2Very high98Very high4 Ų459.1 Ų59.13%0.02832%0.32CS..  trans-107.2145.7-176.6-171.90000112.6T26 L27 M31 E62 F63T26-S29 WeakPolarHBondContact O-CB 3.27Å; T26-S29 PolarHBondContact O-N 2.99Å; L27-S29 PolarHBondContact O-N 2.9Å; S29-M31 VanDerWaalsContact C-N 3.27Å; S29-M31 WeakPolarHBondContact OG-CB 3.46Å; S29-M31 PolarHBondContact OG-N 3.43Å; S29-M31 VanDerWaalsContact OG-N 3.12Å; S29-E62 VanDerWaalsContact CA-OE1 3.28Å; S29-E62 WeakPolarHBondContact CA-OE1 3.13Å; S29-E62 WeakPolarHBondContact CB-OE1 3.43Å; S29-E62 PolarHBondContact OG-OE1 3.14Å; S29-F63 WeakPolarHBondContact OG-CE2 3.34Å
30L97.3Very high98Very high103 Ų10360.2 Ų60.254%0.53933%0.326SS..SBendtrans-67.6-29.9167.9-176.157.9000111.9L32 S33 R73L30-L32 PolarHBondContact O-N 3.26Å; L30-L32 VanDerWaalsContact O-N 3.16Å; L30-S33 WeakPolarHBondContact O-CB 2.93Å; L30-S33 PolarHBondContact O-N 3.36Å; L30-S33 VanDerWaalsContact O-N 3.1Å; L30-S33 PolarHBondContact O-OG 2.91Å; L30-R73 HydrophobicContact CB-CG 4.32Å
31M97.7Very high98Very high157 Ų15760 Ų6077%0.77332%0.324SS*.THydrogen-bonded Turntrans-60.3-28.8-177.7-174.5177.5178.200112.5S29 F63S29-M31 VanDerWaalsContact C-N 3.27Å; S29-M31 WeakPolarHBondContact OG-CB 3.46Å; S29-M31 PolarHBondContact OG-N 3.43Å; S29-M31 VanDerWaalsContact OG-N 3.12Å; M31-F63 HydrophobicContact CB-CZ 4.32Å; M31-F63 HydrophobicContact SD-CZ 4.16Å
32L97.7Very high97.9Very high39 Ų3956.2 Ų56.220%0.20431%0.311CS..THydrogen-bonded Turntrans-109.119.3-178.7-62.5-180000112.6T26 L27 L30 N34 Y35 F63T26-L32 WeakPolarHBondContact O-CB 3.28Å; L27-L32 HydrophobicContact CB-CD1 4.28Å; L27-L32 HydrophobicContact CD1-CD1 3.59Å; L27-L32 HydrophobicContact CG-CD1 4.39Å; L30-L32 PolarHBondContact O-N 3.26Å; L30-L32 VanDerWaalsContact O-N 3.16Å; L32-N34 PolarHBondContact O-N 3.45Å; L32-N34 VanDerWaalsContact O-N 3.13Å; L32-Y35 HydrophobicContact CD2-CD1 4.35Å; L32-Y35 HydrophobicContact CD2-CG 4.28Å; L32-Y35 WeakPolarHBondContact O-CB 3.1Å; L32-Y35 PolarHBondContact O-N 2.93Å; L32-F63 HydrophobicContact CD1-CE1 3.81Å; L32-F63 HydrophobicContact CD1-CZ 4.41Å; L32-F63 HydrophobicContact CG-CE1 4.37Å
33S96.5Very high97.8Very high61 Ų6147.9 Ų47.943%0.42727%0.274SS..THydrogen-bonded Turntrans-58.3-29.3-178.668.50000113.4L30L30-S33 WeakPolarHBondContact O-CB 2.93Å; L30-S33 PolarHBondContact O-N 3.36Å; L30-S33 VanDerWaalsContact O-N 3.1Å; L30-S33 PolarHBondContact O-OG 2.91Å
34N97Very high97.8Very high157 Ų15745.2 Ų45.284%0.8426%0.258SS*.THydrogen-bonded Turntrans-1039.2179.6-61.6-19.3000112.8L32L32-N34 PolarHBondContact O-N 3.45Å; L32-N34 VanDerWaalsContact O-N 3.13Å
35Y98.1Very high97.8Very high83 Ų8346.1 Ų46.133%0.32525%0.254SS..  trans-88.4116.8-178.6179.5-123.2000111.2G24 T25 L32 P37G24-Y35 WeakPolarHBondContact CA-O 3.23Å; T25-Y35 PolarHBondContact N-O 2.8Å; T25-Y35 VanDerWaalsContact O-CD1 3.28Å; T25-Y35 WeakPolarHBondContact O-CD1 3.35Å; L32-Y35 HydrophobicContact CD2-CD1 4.35Å; L32-Y35 HydrophobicContact CD2-CG 4.28Å; L32-Y35 WeakPolarHBondContact O-CB 3.1Å; L32-Y35 PolarHBondContact O-N 2.93Å; Y35-P37 HydrophobicContact CE1-CG 3.78Å
36A98.1Very high97.7Very high54 Ų5448.3 Ų48.345%0.44626%0.262SS..  trans-125112171.500000109.1
37P98.1Very high97.6Very high2 Ų247.7 Ų47.71%0.01326%0.258CS..  trans-59.2147.8-179.7-24.633.8000113.1K21 K22 V23 T25 Y35 Y39K21-P37 CarbonylContact C-O 3.29Å; K21-P37 WeakPolarHBondContact CA-O 3.49Å; K22-P37 PolarHBondContact N-O 3.23Å; V23-P37 VanDerWaalsContact O-CD 3.28Å; V23-P37 WeakPolarHBondContact O-CD 3.36Å; T25-P37 HydrophobicContact CG2-CG 4.5Å; T25-P37 WeakPolarHBondContact OG1-CD 3.5Å; Y35-P37 HydrophobicContact CE1-CG 3.78Å; P37-Y39 VanDerWaalsContact C-N 3.27Å; P37-Y39 PolarHBondContact O-N 3.34Å
38S97.9Very high97.5Very high98 Ų9851.2 Ų51.269%0.68528%0.277SS*.SBendtrans-81.5-5.3174.357.10000113.8K21K21-S38 WeakPolarHBondContact CD-O 3.5Å; K21-S38 WeakPolarHBondContact CE-O 3.49Å; K21-S38 WeakPolarHBondContact CG-O 3.39Å
39Y98.5Very high97.4Very high80 Ų8058.8 Ų58.831%0.31431%0.312SS..SBendtrans-142.2163-173.567.9-84.1000111.7T20 K21 P37 Y148T20-Y39 CarbonylContact C-O 3.56Å; K21-Y39 PolarHBondContact N-O 3.33Å; P37-Y39 VanDerWaalsContact C-N 3.27Å; P37-Y39 PolarHBondContact O-N 3.34Å; Y39-Y148 AromaticContact CD2-CE1 3.59Å; Y39-Y148 HydrophobicContact CD2-CE1 3.59Å; Y39-Y148 AromaticContact CD2-CZ 3.74Å; Y39-Y148 WeakPolarHBondContact CD2-OH 3.32Å; Y39-Y148 HydrophobicContact CE2-CD1 4.46Å; Y39-Y148 AromaticContact CE2-CE1 3.75Å; Y39-Y148 HydrophobicContact CE2-CE1 3.75Å; Y39-Y148 HydrophobicContact CE2-CE2 4.43Å; Y39-Y148 AromaticContact CE2-CZ 3.73Å
40N98.7Very high97.2Very high24 Ų2459.2 Ų59.213%0.12832%0.316CS..  trans-93.8146.6173.8-75.6-32.1000110.5K21 V44 D45K21-N40 WeakPolarHBondContact CB-OD1 3.48Å; K21-N40 PolarHBondContact N-OD1 3.09Å; N40-V44 HydrophobicContact CB-CB 4.18Å; N40-V44 HydrophobicContact CB-CG1 4.13Å; N40-D45 VanDerWaalsContact CB-CG 3.5Å; N40-D45 WeakPolarHBondContact CB-OD1 3.26Å; N40-D45 PolarHBondContact ND2-OD1 3.09Å
41A98.2Very high97.1Very high0 Ų055.3 Ų55.30%030%0.3CS..  trans-59.5147.9161.300000110.1F18 S19 L43 V44 D45 Y148F18-A41 HydrophobicContact CB-CB 4.41Å; F18-A41 HydrophobicContact CD1-CB 4.28Å; S19-A41 PolarHBondContact O-N 3.19Å; A41-L43 PolarHBondContact O-N 3.4Å; A41-L43 VanDerWaalsContact O-N 3.11Å; A41-V44 HydrophobicContact CB-CB 4.48Å; A41-V44 HydrophobicContact CB-CG2 4.05Å; A41-V44 WeakPolarHBondContact O-CA 3.32Å; A41-V44 WeakPolarHBondContact O-CB 3.35Å; A41-V44 PolarHBondContact O-N 3.44Å; A41-D45 PolarHBondContact O-N 2.95Å; A41-D45 VanDerWaalsContact O-N 3.08Å; A41-Y148 VanDerWaalsContact CA-O 3.26Å; A41-Y148 WeakPolarHBondContact CA-O 3.4Å; A41-Y148 WeakPolarHBondContact CB-O 3.31Å
42T97.2Very high97.1Very high34 Ų3448.2 Ų48.221%0.20927%0.266CS..Hα-helixtrans-55.7-36.8-178.6-59.20000112.2V44 D45 R46 S146 Y148T42-V44 VanDerWaalsContact C-N 3.32Å; T42-D45 PolarHBondContact O-N 3.3Å; T42-R46 HydrophobicContact CG2-CG 4.45Å; T42-R46 WeakPolarHBondContact O-CB 3.38Å; T42-R46 VanDerWaalsContact O-CG 3.27Å; T42-R46 WeakPolarHBondContact O-CG 3.48Å; T42-R46 PolarHBondContact O-N 3.33Å; T42-S146 WeakPolarHBondContact CB-OG 3.48Å; T42-S146 PolarHBondContact OG1-OG 3.03Å; T42-Y148 PolarHBondContact N-O 3.29Å; T42-Y148 VanDerWaalsContact N-O 3.14Å; T42-Y148 WeakPolarHBondContact OG1-CB 3.32Å; T42-Y148 WeakPolarHBondContact OG1-CD1 3.32Å
43L96.9Very high97.2Very high1 Ų150.9 Ų50.91%0.00528%0.279CS..Hα-helixtrans-66.7-35.5178-54.5-178.2000111.9F18 A41 L47 L118 L145 P160 I178F18-L43 HydrophobicContact CE1-CD1 3.91Å; F18-L43 HydrophobicContact CZ-CD1 4.5Å; A41-L43 PolarHBondContact O-N 3.4Å; A41-L43 VanDerWaalsContact O-N 3.11Å; L43-L47 WeakPolarHBondContact O-CB 3.45Å; L43-L47 VanDerWaalsContact O-CG 3.26Å; L43-L47 WeakPolarHBondContact O-CG 3.14Å; L43-L47 PolarHBondContact O-N 2.86Å; L43-L118 HydrophobicContact CB-CD1 3.85Å; L43-L118 HydrophobicContact CD1-CD1 4.24Å; L43-L145 HydrophobicContact CD1-CB 4.47Å; L43-L145 HydrophobicContact CD2-CB 4.18Å; L43-P160 HydrophobicContact CD1-CB 3.47Å; L43-P160 VanDerWaalsContact CD1-CB 3.47Å; L43-P160 HydrophobicContact CD1-CG 3.95Å; L43-I178 HydrophobicContact CD2-CB 3.95Å; L43-I178 HydrophobicContact CD2-CG2 4.39Å
44V97.7Very high97.3Very high0 Ų050.1 Ų50.10%027%0.27CS..Hα-helixtrans-67-48.7176.8175.30000109.9L14 T20 N40 A41 T42 R46 L47 L48L14-V44 HydrophobicContact CD1-CG2 4.09Å; L14-V44 HydrophobicContact CD2-CG2 3.55Å; L14-V44 HydrophobicContact CG-CG2 4.49Å; T20-V44 HydrophobicContact CG2-CG1 4.37Å; N40-V44 HydrophobicContact CB-CB 4.18Å; N40-V44 HydrophobicContact CB-CG1 4.13Å; A41-V44 HydrophobicContact CB-CB 4.48Å; A41-V44 HydrophobicContact CB-CG2 4.05Å; A41-V44 WeakPolarHBondContact O-CA 3.32Å; A41-V44 WeakPolarHBondContact O-CB 3.35Å; A41-V44 PolarHBondContact O-N 3.44Å; T42-V44 VanDerWaalsContact C-N 3.32Å; V44-R46 VanDerWaalsContact C-N 3.3Å; V44-R46 PolarHBondContact O-N 2.87Å; V44-L47 PolarHBondContact O-N 3.04Å; V44-L48 HydrophobicContact CG1-CD1 3.76Å; V44-L48 HydrophobicContact CG1-CG 4.24Å; V44-L48 WeakPolarHBondContact O-CB 3.29Å; V44-L48 VanDerWaalsContact O-CG 3.31Å; V44-L48 WeakPolarHBondContact O-CG 3.37Å; V44-L48 PolarHBondContact O-N 3.43Å
45D97.3Very high97.3Very high57 Ų5746.7 Ų46.731%0.30525%0.252SS..Hα-helixtrans-56.8-45.9176.5-77.8-33.3000111.7N40 A41 T42 L47 L48 Q49N40-D45 VanDerWaalsContact CB-CG 3.5Å; N40-D45 WeakPolarHBondContact CB-OD1 3.26Å; N40-D45 PolarHBondContact ND2-OD1 3.09Å; A41-D45 PolarHBondContact O-N 2.95Å; A41-D45 VanDerWaalsContact O-N 3.08Å; T42-D45 PolarHBondContact O-N 3.3Å; D45-L47 PolarHBondContact O-N 3.23Å; D45-L48 PolarHBondContact O-N 3.19Å; D45-Q49 VanDerWaalsContact O-CB 3.29Å; D45-Q49 WeakPolarHBondContact O-CB 3.43Å; D45-Q49 WeakPolarHBondContact O-CG 3.19Å; D45-Q49 PolarHBondContact O-N 3.35Å
46R96Very high97.3Very high47 Ų4744.1 Ų44.118%0.17725%0.25CS..Hα-helixtrans-60.8-41.7178.9-79.8170.7178.3-157.2-5.2113.1T42 V44 A50 Y177 I178 S179 Q184T42-R46 HydrophobicContact CG2-CG 4.45Å; T42-R46 WeakPolarHBondContact O-CB 3.38Å; T42-R46 VanDerWaalsContact O-CG 3.27Å; T42-R46 WeakPolarHBondContact O-CG 3.48Å; T42-R46 PolarHBondContact O-N 3.33Å; V44-R46 VanDerWaalsContact C-N 3.3Å; V44-R46 PolarHBondContact O-N 2.87Å; R46-A50 WeakPolarHBondContact O-CB 3.29Å; R46-A50 PolarHBondContact O-N 3.04Å; R46-A50 VanDerWaalsContact O-N 3.09Å; R46-Y177 VanDerWaalsContact CB-O 3.23Å; R46-Y177 WeakPolarHBondContact CB-O 3.35Å; R46-Y177 WeakPolarHBondContact CD-O 3.03Å; R46-Y177 WeakPolarHBondContact CG-O 3.39Å; R46-I178 HydrophobicContact CB-CG2 4.29Å; R46-I178 PolarHBondContact NH1-O 3.36Å; R46-S179 PolarHBondContact NH1-O 3.06Å; R46-Q184 VanDerWaalsContact NH2-OE1 3.16Å
47L96.8Very high97.4Very high0 Ų044.1 Ų44.10%024%0.24CC..Hα-helixtrans-71.8-41.2178.4-71.4176.6000112.2L7 F12 L43 V44 D45 A50 G51 C52 F116 L118 V173 I178L7-L47 HydrophobicContact CD1-CD2 4.21Å; F12-L47 HydrophobicContact CD2-CD1 3.77Å; F12-L47 HydrophobicContact CE1-CB 4.16Å; F12-L47 HydrophobicContact CE2-CB 4.45Å; F12-L47 HydrophobicContact CE2-CD1 3.62Å; F12-L47 HydrophobicContact CG-CD1 4.3Å; F12-L47 HydrophobicContact CZ-CB 4.01Å; F12-L47 HydrophobicContact CZ-CD1 4.03Å; L43-L47 WeakPolarHBondContact O-CB 3.45Å; L43-L47 VanDerWaalsContact O-CG 3.26Å; L43-L47 WeakPolarHBondContact O-CG 3.14Å; L43-L47 PolarHBondContact O-N 2.86Å; V44-L47 PolarHBondContact O-N 3.04Å; D45-L47 PolarHBondContact O-N 3.23Å; L47-A50 VanDerWaalsContact O-CB 3.32Å; L47-A50 WeakPolarHBondContact O-CB 3.36Å; L47-A50 PolarHBondContact O-N 3.39Å; L47-G51 PolarHBondContact O-N 3.08Å; L47-C52 HydrophobicContact CB-CB 4.29Å; L47-C52 VanDerWaalsContact O-CB 3.25Å; L47-C52 WeakPolarHBondContact O-CB 3.47Å; L47-C52 PolarHBondContact O-N 2.78Å; L47-F116 HydrophobicContact CD1-CE2 3.87Å; L47-F116 HydrophobicContact CD1-CZ 4.08Å; L47-F116 HydrophobicContact CD2-CE2 4.14Å; L47-F116 HydrophobicContact CD2-CZ 3.77Å; L47-L118 HydrophobicContact CD1-CD1 3.69Å; L47-L118 HydrophobicContact CD1-CD2 4.45Å; L47-L118 HydrophobicContact CD1-CG 4.07Å; L47-V173 HydrophobicContact CD2-CG1 4.13Å; L47-I178 HydrophobicContact CD2-CG2 3.85Å; L47-I178 HydrophobicContact CG-CG2 4Å
48L96.8Very high97.4Very high74 Ų7444.6 Ų44.639%0.38724%0.243SC..Hα-helixtrans-65.3-41.6176-66.6176.2000111.3F12 V44 D45 A50 G51 L54F12-L48 HydrophobicContact CE1-CD2 4.41Å; V44-L48 HydrophobicContact CG1-CD1 3.76Å; V44-L48 HydrophobicContact CG1-CG 4.24Å; V44-L48 WeakPolarHBondContact O-CB 3.29Å; V44-L48 VanDerWaalsContact O-CG 3.31Å; V44-L48 WeakPolarHBondContact O-CG 3.37Å; V44-L48 PolarHBondContact O-N 3.43Å; D45-L48 PolarHBondContact O-N 3.19Å; L48-A50 PolarHBondContact O-N 3.03Å; L48-G51 WeakPolarHBondContact O-CA 3.45Å; L48-G51 PolarHBondContact O-N 2.88Å; L48-L54 HydrophobicContact CD2-CB 4.42Å
49Q94.9Very high97.4Very high159 Ų15941.4 Ų41.474%0.74322%0.218SC*.Hα-helixtrans-63.1-29.1173.5-72.8169.423.200112.8D45 G51D45-Q49 VanDerWaalsContact O-CB 3.29Å; D45-Q49 WeakPolarHBondContact O-CB 3.43Å; D45-Q49 WeakPolarHBondContact O-CG 3.19Å; D45-Q49 PolarHBondContact O-N 3.35Å; Q49-G51 PolarHBondContact O-N 3.11Å
50A94.4Very high97.4Very high14 Ų1437.6 Ų37.612%0.11620%0.203CC..THydrogen-bonded Turntrans-71.8-7.2172.700000113.6L7 F8 R46 L47 L48 Y177L7-A50 CarbonylContact C-O 3.6Å; L7-A50 HydrophobicContact CB-CB 4.01Å; L7-A50 HydrophobicContact CD1-CB 4.17Å; F8-A50 PolarHBondContact N-O 3.49Å; R46-A50 WeakPolarHBondContact O-CB 3.29Å; R46-A50 PolarHBondContact O-N 3.04Å; R46-A50 VanDerWaalsContact O-N 3.09Å; L47-A50 VanDerWaalsContact O-CB 3.32Å; L47-A50 WeakPolarHBondContact O-CB 3.36Å; L47-A50 PolarHBondContact O-N 3.39Å; L48-A50 PolarHBondContact O-N 3.03Å; A50-Y177 HydrophobicContact CB-CD1 3.26Å; A50-Y177 HydrophobicContact CB-CE1 3.47Å; A50-Y177 VanDerWaalsContact CB-CE1 3.47Å; A50-Y177 HydrophobicContact CB-CG 4.1Å
51G95.7Very high97.4Very high20 Ų2036.6 Ų36.621%0.20620%0.198CC..THydrogen-bonded Turntrans82.115.5-174.700000113.9G9 L47 L48 Q49G9-G51 PolarHBondContact N-O 3.14Å; L47-G51 PolarHBondContact O-N 3.08Å; L48-G51 WeakPolarHBondContact O-CA 3.45Å; L48-G51 PolarHBondContact O-N 2.88Å; Q49-G51 PolarHBondContact O-N 3.11Å
52C97.4Very high97.4Very high8 Ų840 Ų405%0.05421%0.214CC..  trans-67.9154173-61.10000111.3L7 V10 F12 L47L7-C52 PolarHBondContact O-SG 3.45Å; L7-C52 VanDerWaalsContact O-SG 3.41Å; V10-C52 WeakPolarHBondContact O-CA 3.17Å; V10-C52 WeakPolarHBondContact O-CB 3.44Å; F12-C52 HydrophobicContact CD1-CB 3.56Å; F12-C52 HydrophobicContact CE1-CB 3.75Å; L47-C52 HydrophobicContact CB-CB 4.29Å; L47-C52 VanDerWaalsContact O-CB 3.25Å; L47-C52 WeakPolarHBondContact O-CB 3.47Å; L47-C52 PolarHBondContact O-N 2.78Å
53I98.3Very high97.4Very high95 Ų9541.6 Ų41.649%0.48722%0.218SC..EExtended strand (participates in β ladder)trans-106.6114.8179.2-58.6174000108.5V10 P11 F12 L55V10-I53 PolarHBondContact O-N 3.37Å; P11-I53 CarbonylContact C-O 3.22Å; P11-I53 WeakPolarHBondContact CA-O 3.19Å; F12-I53 VanDerWaalsContact CD1-O 3.27Å; F12-I53 WeakPolarHBondContact CD1-O 3.34Å; F12-I53 PolarHBondContact N-O 3.45Å; I53-L55 PolarHBondContact O-N 2.94Å
54L98.6Very high97.4Very high45 Ų4541.6 Ų41.624%0.23622%0.218CC..EExtended strand (participates in β ladder)trans-73.3113.1173.6176.261.3000109.2F12 L14 T20 L48F12-L54 HydrophobicContact CD1-CB 4.48Å; F12-L54 HydrophobicContact CD2-CD1 4.22Å; F12-L54 HydrophobicContact CE1-CB 3.73Å; F12-L54 HydrophobicContact CE1-CD1 4.34Å; F12-L54 HydrophobicContact CE2-CD1 3.69Å; F12-L54 HydrophobicContact CZ-CB 3.76Å; F12-L54 HydrophobicContact CZ-CD1 3.77Å; F12-L54 HydrophobicContact CZ-CG 4.28Å; L14-L54 HydrophobicContact CB-CD1 3.76Å; L14-L54 HydrophobicContact CD2-CD1 4.47Å; T20-L54 HydrophobicContact CG2-CD2 3.91Å; L48-L54 HydrophobicContact CD2-CB 4.42Å
55L98.5Very high97.4Very high86 Ų8648 Ų4845%0.4525%0.25SC..EExtended strand (participates in β ladder)trans-75.4-32.4175.6-65.9-176.5000112.5P11 F12 I53 V113 A114P11-L55 HydrophobicContact CB-CD1 3.87Å; P11-L55 HydrophobicContact CB-CD2 3.89Å; P11-L55 HydrophobicContact CB-CG 3.83Å; F12-L55 PolarHBondContact O-N 2.88Å; I53-L55 PolarHBondContact O-N 2.94Å; L55-V113 HydrophobicContact CD1-CG1 4.11Å; L55-V113 WeakPolarHBondContact CD1-O 3.26Å; L55-A114 HydrophobicContact CD1-CB 4.05Å
56G98.3Very high97.3Very high28 Ų2846.7 Ų46.729%0.28925%0.25SS..EExtended strand (participates in β ladder)trans154.5-172.3-179.800000114.3L14L14-G56 PolarHBondContact N-O 2.68Å
57K98.7Very high97.4Very high54 Ų5448.1 Ų48.124%0.23527%0.267CS..EExtended strand (participates in β ladder)trans-92.3136.1-179.8-53.7-64.9-75.8166.40109.9L14 K15 D16 F18 V23L14-K57 HydrophobicContact CB-CD 4.43Å; L14-K57 HydrophobicContact CD2-CD 4.16Å; L14-K57 CarbonylContact O-C 3.59Å; L14-K57 VanDerWaalsContact O-CA 3.26Å; L14-K57 WeakPolarHBondContact O-CA 3.23Å; K15-K57 PolarHBondContact O-NZ 3.21Å; D16-K57 HydrophobicContact CB-CB 4.4Å; D16-K57 WeakPolarHBondContact OD1-CE 3.26Å; D16-K57 IonicContact OD1-NZ 3.19Å; F18-K57 PolarHBondContact O-NZ 3.42Å; V23-K57 HydrophobicContact CG1-CD 4.25Å; V23-K57 HydrophobicContact CG1-CG 4.09Å
58T98.7Very high97.3Very high12 Ų1249.2 Ų49.27%0.07428%0.275CS..EExtended strand (participates in β ladder)trans-103137.7-179.967.90000111.1A13 L14 K15 D16 S105 V108A13-T58 HydrophobicContact CB-CG2 3.51Å; L14-T58 PolarHBondContact O-N 2.94Å; K15-T58 VanDerWaalsContact CA-OG1 3.31Å; K15-T58 WeakPolarHBondContact CA-OG1 3.35Å; K15-T58 PolarHBondContact N-OG1 3.39Å; D16-T58 WeakPolarHBondContact CB-O 3.45Å; D16-T58 PolarHBondContact N-O 3.08Å; T58-S105 PolarHBondContact OG1-N 3.22Å; T58-S105 PolarHBondContact OG1-OG 3.47Å; T58-V108 HydrophobicContact CG2-CG1 3.93Å
59N98.4Very high97.3Very high32 Ų3245.7 Ų45.717%0.17126%0.256CS..PPolyproline II helixtrans-58.2154175.2-163.711.8000112.3T72 G75 V77 G104N59-T72 WeakPolarHBondContact ND2-CG2 3.47Å; N59-T72 WeakPolarHBondContact OD1-CB 3.47Å; N59-T72 WeakPolarHBondContact OD1-CG2 3.35Å; N59-T72 PolarHBondContact OD1-OG1 3.03Å; N59-G75 PolarHBondContact ND2-O 2.83Å; N59-V77 HydrophobicContact CB-CG2 3.77Å; N59-G104 VanDerWaalsContact O-CA 3.25Å; N59-G104 WeakPolarHBondContact O-CA 3.34Å; N59-G104 PolarHBondContact O-N 2.83Å
60M98.6Very high97.4Very high0 Ų041.5 Ų41.50%024%0.239CC..  trans-157.1164.4-171.150.8178.9-81.100110.1K15 D16 C17 L27 S64 T72 S101K15-M60 HydrophobicContact CD-SD 4.29Å; K15-M60 HydrophobicContact CG-CB 4.14Å; K15-M60 HydrophobicContact CG-CG 4.44Å; K15-M60 HydrophobicContact CG-SD 3.68Å; D16-M60 HydrophobicContact CB-CG 4.18Å; D16-M60 HydrophobicContact CB-SD 3.85Å; C17-M60 HydrophobicContact CB-CE 4.06Å; C17-M60 HydrophobicContact CB-SD 3.98Å; L27-M60 HydrophobicContact CB-CE 4.2Å; L27-M60 HydrophobicContact CG-CE 4.4Å; M60-S64 WeakPolarHBondContact CE-OG 3.34Å; M60-T72 WeakPolarHBondContact O-CB 3.33Å; M60-T72 PolarHBondContact O-OG1 3.28Å; M60-S101 WeakPolarHBondContact CA-O 3.34Å; M60-S101 WeakPolarHBondContact CB-O 3.26Å
61D98.2Very high97.3Very high2 Ų248.6 Ų48.61%0.01127%0.267CS..SBendtrans-59.6141.1164.2-67.5-67.5000110.1F63 S64 G66 S67 S68 S69 L70 S101D61-F63 PolarHBondContact O-N 2.82Å; D61-S64 WeakPolarHBondContact O-CA 3.41Å; D61-S64 PolarHBondContact O-N 2.9Å; D61-G66 WeakPolarHBondContact OD2-CA 3.43Å; D61-S67 PolarHBondContact OD2-N 3.27Å; D61-S68 PolarHBondContact OD2-N 2.72Å; D61-S69 VanDerWaalsContact CG-CA 3.45Å; D61-S69 WeakPolarHBondContact OD1-CA 3.25Å; D61-S69 PolarHBondContact OD1-N 3.09Å; D61-S69 PolarHBondContact OD2-N 3.41Å; D61-L70 PolarHBondContact OD1-N 3.37Å; D61-S101 PolarHBondContact N-O 2.88Å; D61-S101 VanDerWaalsContact OD2-CA 3.31Å; D61-S101 WeakPolarHBondContact OD2-CA 3.43Å; D61-S101 WeakPolarHBondContact OD2-CB 3.47Å
62E98.1Very high97.4Very high73 Ų7348.6 Ų48.634%0.34126%0.263SS..G310 helixtrans-53129.4-177.4-166.4175.4-163.600111.2L27 S29 S64 M65 K71L27-E62 CarbonylContact O-C 3.48Å; L27-E62 VanDerWaalsContact O-CA 3.29Å; L27-E62 WeakPolarHBondContact O-CA 3.37Å; S29-E62 VanDerWaalsContact CA-OE1 3.28Å; S29-E62 WeakPolarHBondContact CA-OE1 3.13Å; S29-E62 WeakPolarHBondContact CB-OE1 3.43Å; S29-E62 PolarHBondContact OG-OE1 3.14Å; E62-S64 PolarHBondContact O-N 3.03Å; E62-M65 WeakPolarHBondContact O-CB 3.44Å; E62-M65 PolarHBondContact O-N 2.93Å; E62-K71 WeakPolarHBondContact CB-O 3.36Å; E62-K71 PolarHBondContact N-O 2.79Å
63F97.5Very high97.3Very high66 Ų6655 Ų5529%0.28929%0.286SS..G310 helixtrans54.222.8-174.8-65.2-72.9000115.2L27 S29 M31 L32 D61 M65L27-F63 HydrophobicContact CB-CD1 4.19Å; L27-F63 HydrophobicContact CD2-CD1 3.82Å; L27-F63 PolarHBondContact O-N 2.69Å; S29-F63 WeakPolarHBondContact OG-CE2 3.34Å; M31-F63 HydrophobicContact CB-CZ 4.32Å; M31-F63 HydrophobicContact SD-CZ 4.16Å; L32-F63 HydrophobicContact CD1-CE1 3.81Å; L32-F63 HydrophobicContact CD1-CZ 4.41Å; L32-F63 HydrophobicContact CG-CE1 4.37Å; D61-F63 PolarHBondContact O-N 2.82Å; F63-M65 HydrophobicContact CB-CG 4.07Å; F63-M65 HydrophobicContact CB-SD 4.09Å; F63-M65 PolarHBondContact O-N 3.27Å
64S97.5Very high97.3Very high2 Ų256.4 Ų56.41%0.01429%0.289CS..G310 helixtrans65.88.2-170-57.40000114.7K15 M60 D61 E62 G66 S101K15-S64 PolarHBondContact NZ-OG 3.46Å; M60-S64 WeakPolarHBondContact CE-OG 3.34Å; D61-S64 WeakPolarHBondContact O-CA 3.41Å; D61-S64 PolarHBondContact O-N 2.9Å; E62-S64 PolarHBondContact O-N 3.03Å; S64-G66 PolarHBondContact O-N 2.56Å; S64-G66 VanDerWaalsContact O-N 3.11Å; S64-S101 WeakPolarHBondContact CA-OG 3.38Å; S64-S101 WeakPolarHBondContact CB-OG 3.33Å; S64-S101 WeakPolarHBondContact O-CB 3.39Å; S64-S101 PolarHBondContact O-OG 3.29Å
65M96.8Very high97.2Very high133 Ų13355.6 Ų55.666%0.65529%0.291SS*.  trans-85.375.8-174.9-6217871.100111.7E62 F63 L153E62-M65 WeakPolarHBondContact O-CB 3.44Å; E62-M65 PolarHBondContact O-N 2.93Å; F63-M65 HydrophobicContact CB-CG 4.07Å; F63-M65 HydrophobicContact CB-SD 4.09Å; F63-M65 PolarHBondContact O-N 3.27Å; M65-L153 HydrophobicContact CG-CD1 3.5Å
66G96Very high97.1Very high31 Ų3154.3 Ų54.332%0.3229%0.288SS..  trans169.3175.8174.700000113.5D61 S64 G100 S101D61-G66 WeakPolarHBondContact OD2-CA 3.43Å; S64-G66 PolarHBondContact O-N 2.56Å; S64-G66 VanDerWaalsContact O-N 3.11Å; G66-G100 CarbonylContact O-C 3.55Å; G66-S101 WeakPolarHBondContact O-CB 3.5Å; G66-S101 PolarHBondContact O-N 3.03Å
67S96.3Very high97Very high77 Ų7753.7 Ų53.754%0.53828%0.279SS..SBendtrans-127.810.4-177.658.90000113.2D61 G99 G100D61-S67 PolarHBondContact OD2-N 3.27Å; S67-G99 CarbonylContact O-C 3.5Å; S67-G99 VanDerWaalsContact O-C 3.29Å; S67-G99 WeakPolarHBondContact O-CA 3.49Å; S67-G100 VanDerWaalsContact C-CA 3.48Å; S67-G100 WeakPolarHBondContact CA-O 3.46Å; S67-G100 PolarHBondContact O-N 2.95Å
68S96.3Very high96.8Very high22 Ų2256.8 Ų56.815%0.15429%0.292CS..SBendtrans-133.8-15.7-169.162.60000115.2D61 L70 G99D61-S68 PolarHBondContact OD2-N 2.72Å; S68-L70 PolarHBondContact O-N 3.23Å; S68-L70 WeakPolarHBondContact OG-CG 3.41Å; S68-G99 CarbonylContact C-O 3.6Å
69S96.9Very high96.7Very high0 Ų056.8 Ų56.80%029%0.292CS..SBendtrans54.436.8-171.6-51.10000113.2D61 P76 V77 G99 G103D61-S69 VanDerWaalsContact CG-CA 3.45Å; D61-S69 WeakPolarHBondContact OD1-CA 3.25Å; D61-S69 PolarHBondContact OD1-N 3.09Å; D61-S69 PolarHBondContact OD2-N 3.41Å; S69-P76 WeakPolarHBondContact O-CA 3.28Å; S69-V77 PolarHBondContact O-N 2.85Å; S69-G99 WeakPolarHBondContact CB-O 3.36Å; S69-G99 PolarHBondContact N-O 2.7Å; S69-G99 PolarHBondContact OG-O 2.83Å; S69-G103 VanDerWaalsContact OG-CA 3.22Å; S69-G103 WeakPolarHBondContact OG-CA 3.37Å; S69-G103 PolarHBondContact OG-N 2.88Å; S69-G103 VanDerWaalsContact OG-N 3.1Å
70L95.4Very high96.5Very high72 Ų7257.5 Ų57.538%0.37730%0.298SS..  trans-93.5-43.2178.1-70.9-179.9000112.3D61 S68 T72 P76 W95 I97D61-L70 PolarHBondContact OD1-N 3.37Å; S68-L70 PolarHBondContact O-N 3.23Å; S68-L70 WeakPolarHBondContact OG-CG 3.41Å; L70-T72 PolarHBondContact O-N 3.49Å; L70-P76 HydrophobicContact CD2-CB 3.72Å; L70-W95 HydrophobicContact CD2-CH2 3.39Å; L70-W95 HydrophobicContact CD2-CZ2 4.43Å; L70-W95 HydrophobicContact CD2-CZ3 4Å; L70-I97 HydrophobicContact CD1-CG2 4.04Å; L70-I97 HydrophobicContact CD2-CG2 3.8Å; L70-I97 HydrophobicContact CG-CG2 4Å
71K94Very high96.2Very high163 Ų16363.4 Ų63.471%0.70932%0.32SS*.SBendtrans-9488.7-173.2-65.9-176.1179.8-179.30108.8E62E62-K71 WeakPolarHBondContact CB-O 3.36Å; E62-K71 PolarHBondContact N-O 2.79Å
72T97.1Very high95.8Very high19 Ų1964.2 Ų64.212%0.11733%0.325CS..SBendtrans-153.5148.5-178.6168.80000110.1G28 N59 M60 L70 F74 G75G28-T72 PolarHBondContact O-OG1 3.08Å; N59-T72 WeakPolarHBondContact ND2-CG2 3.47Å; N59-T72 WeakPolarHBondContact OD1-CB 3.47Å; N59-T72 WeakPolarHBondContact OD1-CG2 3.35Å; N59-T72 PolarHBondContact OD1-OG1 3.03Å; M60-T72 WeakPolarHBondContact O-CB 3.33Å; M60-T72 PolarHBondContact O-OG1 3.28Å; L70-T72 PolarHBondContact O-N 3.49Å; T72-F74 PolarHBondContact O-N 2.96Å; T72-F74 VanDerWaalsContact O-N 3.15Å; T72-F74 PolarHBondContact OG1-N 2.92Å; T72-G75 WeakPolarHBondContact CG2-O 3.45Å; T72-G75 PolarHBondContact O-N 2.83Å
73R95.9Very high94.9Very high142 Ų14268.8 Ų68.854%0.53635%0.351SS..THydrogen-bonded Turntrans-58.8-26.2179.5177.854.6-173.685.4-1.7113.1G28 L30G28-R73 VanDerWaalsContact O-CB 3.23Å; G28-R73 WeakPolarHBondContact O-CB 3.47Å; G28-R73 PolarHBondContact O-N 2.98Å; L30-R73 HydrophobicContact CB-CG 4.32Å
74F97Very high93.9Very high126 Ų12669.3 Ų69.355%0.55337%0.368SS*.THydrogen-bonded Turntrans-92.36.5-176.5-55.6-70.3000114T26 T72T26-F74 HydrophobicContact CG2-CZ 4.22Å; T26-F74 VanDerWaalsContact OG1-CE2 3.26Å; T26-F74 WeakPolarHBondContact OG1-CE2 3.22Å; T72-F74 PolarHBondContact O-N 2.96Å; T72-F74 VanDerWaalsContact O-N 3.15Å; T72-F74 PolarHBondContact OG1-N 2.92Å
75G96.6Very high92.6Very high28 Ų2871.5 Ų71.529%0.28938%0.381SS..  trans80.9166.7-174.200000113N59 T72N59-G75 PolarHBondContact ND2-O 2.83Å; T72-G75 WeakPolarHBondContact CG2-O 3.45Å; T72-G75 PolarHBondContact O-N 2.83Å
76P96.3Very high91.5Very high58 Ų5872 Ų7238%0.37739%0.387SS..  trans-67.3145.8-168.727.4-35.7000113S69 L70 K78 W95S69-P76 WeakPolarHBondContact O-CA 3.28Å; L70-P76 HydrophobicContact CD2-CB 3.72Å; P76-K78 PolarHBondContact O-N 2.98Å; P76-W95 HydrophobicContact CB-CH2 3.47Å; P76-W95 VanDerWaalsContact CB-CH2 3.47Å; P76-W95 HydrophobicContact CB-CZ2 4.01Å; P76-W95 HydrophobicContact CB-CZ3 4.25Å; P76-W95 HydrophobicContact CG-CH2 3.81Å; P76-W95 HydrophobicContact CG-CZ2 3.8Å
77V97.4Very high90Very high15 Ų1572 Ų729%0.09138%0.379CS..  trans-83.3110.3169.7-1720000109.6N59 S69 A98 A107N59-V77 HydrophobicContact CB-CG2 3.77Å; S69-V77 PolarHBondContact O-N 2.85Å; V77-A98 HydrophobicContact CB-CB 4.1Å; V77-A98 HydrophobicContact CG1-CB 3.68Å; V77-A98 WeakPolarHBondContact O-CB 3.37Å; V77-A98 PolarHBondContact O-N 3.5Å; V77-A107 HydrophobicContact CG1-CB 3.79Å
78K94.6Very high88.4Confident120 Ų12071.8 Ų71.852%0.52238%0.382SS..BIsolated β-bridgetrans-77.9138.4174.9-54.4-169.5176.6-173.90110.5P76 W95P76-K78 PolarHBondContact O-N 2.98Å; K78-W95 HydrophobicContact CB-CD2 4.32Å; K78-W95 HydrophobicContact CB-CE3 3.97Å; K78-W95 HydrophobicContact CD-CB 4.12Å; K78-W95 HydrophobicContact CD-CD2 3.89Å; K78-W95 HydrophobicContact CD-CE3 4.37Å; K78-W95 HydrophobicContact CD-CG 3.68Å; K78-W95 HydrophobicContact CG-CB 4.49Å; K78-W95 HydrophobicContact CG-CD2 3.68Å; K78-W95 HydrophobicContact CG-CE3 3.67Å; K78-W95 HydrophobicContact CG-CG 3.98Å; K78-W95 HydrophobicContact CG-CZ3 4.19Å
79N95.9Very high87Confident12 Ų1275.5 Ų75.56%0.06441%0.408CS..  trans-65.5126.7174.8-166.3-43.5000109.9W81 T82 Y96 I97 L132N79-W81 PolarHBondContact O-N 3.27Å; N79-W81 PolarHBondContact OD1-N 3.1Å; N79-W81 VanDerWaalsContact OD1-N 3.11Å; N79-T82 WeakPolarHBondContact O-CB 3.36Å; N79-T82 PolarHBondContact O-N 2.96Å; N79-T82 PolarHBondContact O-OG1 2.77Å; N79-Y96 WeakPolarHBondContact CB-O 3.47Å; N79-Y96 PolarHBondContact N-O 2.87Å; N79-I97 PolarHBondContact ND2-O 3.23Å; N79-L132 PolarHBondContact ND2-O 3.41Å
80P94.2Very high85.8Confident46 Ų4682.9 Ų82.930%0.29944%0.44SS..G310 helixtrans-57.9-23.2-179.1-28.137.3000114.7T82 A107 A110P80-T82 PolarHBondContact O-N 3.27Å; P80-A107 HydrophobicContact CG-CB 3.82Å; P80-A107 WeakPolarHBondContact CG-O 3.19Å; P80-A110 HydrophobicContact CB-CB 4.49Å; P80-A110 HydrophobicContact CG-CB 4.11Å
81W92.4Very high84.7Confident125 Ų12582 Ų8247%0.47344%0.435SS..G310 helixtrans-79.6-3179.2-57115.6000114.3N79 L83 A84 C133N79-W81 PolarHBondContact O-N 3.27Å; N79-W81 PolarHBondContact OD1-N 3.1Å; N79-W81 VanDerWaalsContact OD1-N 3.11Å; W81-L83 VanDerWaalsContact C-N 3.3Å; W81-L83 PolarHBondContact O-N 3.32Å; W81-A84 HydrophobicContact CE3-CB 4.35Å; W81-A84 PolarHBondContact O-N 3.41Å; W81-C133 PolarHBondContact NE1-O 2.99Å
82T89Confident83.8Confident19 Ų1981.9 Ų81.912%0.11744%0.442CS..G310 helixtrans-50.8-48.5179.6-65.10000112.3N79 P80 A84 T85 D94 W95 Y96N79-T82 WeakPolarHBondContact O-CB 3.36Å; N79-T82 PolarHBondContact O-N 2.96Å; N79-T82 PolarHBondContact O-OG1 2.77Å; P80-T82 PolarHBondContact O-N 3.27Å; T82-A84 VanDerWaalsContact C-N 3.27Å; T82-A84 PolarHBondContact O-N 2.74Å; T82-T85 PolarHBondContact O-N 3.26Å; T82-T85 PolarHBondContact O-OG1 3.36Å; T82-D94 WeakPolarHBondContact CG2-O 3.31Å; T82-W95 VanDerWaalsContact CG2-CA 3.48Å; T82-W95 HydrophobicContact CG2-CB 3.51Å; T82-Y96 PolarHBondContact OG1-N 2.97Å
83L79Confident82.7Confident168 Ų16887.4 Ų87.488%0.8847%0.466SS*.G310 helixtrans-73.5-16.9-176.6-62.8179.5000113.7W81 T85W81-L83 VanDerWaalsContact C-N 3.3Å; W81-L83 PolarHBondContact O-N 3.32Å; L83-T85 PolarHBondContact O-N 2.66Å
84A76.4Confident82.2Confident77 Ų7784.8 Ų84.864%0.63646%0.463SS*.G310 helixtrans-81.64.1178.700000112.5W81 T82W81-A84 HydrophobicContact CE3-CB 4.35Å; W81-A84 PolarHBondContact O-N 3.41Å; T82-A84 VanDerWaalsContact C-N 3.27Å; T82-A84 PolarHBondContact O-N 2.74Å
85T71.3Confident81.9Confident49 Ų4980.7 Ų80.730%0.30144%0.444SS..SBendtrans-128.3143.8-172.569.40000110.2T82 L83 I87T82-T85 PolarHBondContact O-N 3.26Å; T82-T85 PolarHBondContact O-OG1 3.36Å; L83-T85 PolarHBondContact O-N 2.66Å; T85-I87 VanDerWaalsContact CB-CG1 3.48Å; T85-I87 HydrophobicContact CG2-CD1 4Å; T85-I87 PolarHBondContact O-N 3.47Å; T85-I87 WeakPolarHBondContact OG1-CB 3.49Å; T85-I87 WeakPolarHBondContact OG1-CD1 3.44Å; T85-I87 VanDerWaalsContact OG1-CG1 3.28Å; T85-I87 WeakPolarHBondContact OG1-CG1 3.46Å
86D72.4Confident81.7Confident144 Ų14483.7 Ų83.777%0.7745%0.447SS*.G310 helixtrans-72.429.8179.5-61.3-37.7000113.7S89D86-S89 PolarHBondContact O-OG 3.19Å
87I65.2Low81.6Confident30 Ų3084 Ų8415%0.15445%0.445CS..G310 helixtrans-99.7-8.1-157.8-54.6-177.1000111.7T85 S89 K90 I91 Y96T85-I87 VanDerWaalsContact CB-CG1 3.48Å; T85-I87 HydrophobicContact CG2-CD1 4Å; T85-I87 PolarHBondContact O-N 3.47Å; T85-I87 WeakPolarHBondContact OG1-CB 3.49Å; T85-I87 WeakPolarHBondContact OG1-CD1 3.44Å; T85-I87 VanDerWaalsContact OG1-CG1 3.28Å; T85-I87 WeakPolarHBondContact OG1-CG1 3.46Å; I87-S89 PolarHBondContact O-N 2.81Å; I87-K90 HydrophobicContact CG2-CB 3.97Å; I87-K90 PolarHBondContact O-N 3.43Å; I87-I91 HydrophobicContact CG2-CD1 3.92Å; I87-I91 HydrophobicContact CG2-CG1 3.96Å; I87-I91 HydrophobicContact CG2-CG2 4.18Å; I87-Y96 HydrophobicContact CB-CE2 3.99Å; I87-Y96 HydrophobicContact CD1-CE2 3.63Å; I87-Y96 WeakPolarHBondContact CD1-OH 3.37Å; I87-Y96 HydrophobicContact CG1-CE2 4.29Å; I87-Y96 HydrophobicContact CG2-CE2 3.65Å; I87-Y96 WeakPolarHBondContact CG2-OH 3.44Å
88A63.2Low81.6Confident73 Ų7383.3 Ų83.360%0.60344%0.441SS*.G310 helixtrans-56-6.2164.100000113.3D94A88-D94 HydrophobicContact CB-CB 4.31Å; A88-D94 VanDerWaalsContact O-OD1 3.07Å
89S67Low81.8Confident100 Ų10077.6 Ų77.670%0.69942%0.416SS*.G310 helixtrans-104.9-2.217265.10000115.2D86 I87D86-S89 PolarHBondContact O-OG 3.19Å; I87-S89 PolarHBondContact O-N 2.81Å
90K70.4Confident81.9Confident154 Ų15477 Ų7767%0.6741%0.413SS*.THydrogen-bonded Turntrans-124-8-164.9-61.8-173.6-176.9176.10116.1I87I87-K90 HydrophobicContact CG2-CB 3.97Å; I87-K90 PolarHBondContact O-N 3.43Å
91I73.7Confident82.1Confident55 Ų5574.9 Ų74.928%0.28240%0.399SS..SBendtrans-142.9147.2-177.459.2177.7000111.6I87 H93 D94 W95 Y96I87-I91 HydrophobicContact CG2-CD1 3.92Å; I87-I91 HydrophobicContact CG2-CG1 3.96Å; I87-I91 HydrophobicContact CG2-CG2 4.18Å; I91-H93 PolarHBondContact O-N 3.19Å; I91-D94 PolarHBondContact O-N 3.48Å; I91-W95 WeakPolarHBondContact CD1-O 3.44Å; I91-Y96 HydrophobicContact CD1-CE1 4.34Å; I91-Y96 HydrophobicContact CD1-CE2 4.45Å
92D74Confident82.4Confident160 Ų16068.9 Ų68.986%0.85638%0.376SS*.THydrogen-bonded Turntrans-56.7-23.7-174.4-65.6-11.9000115.5
93H75.7Confident82.8Confident134 Ų13468 Ų6862%0.6237%0.371SS*.THydrogen-bonded Turntrans-110.2-4-174-65.9-37.9000113.9I91 W95I91-H93 PolarHBondContact O-N 3.19Å; H93-W95 PolarHBondContact O-N 3.49Å; H93-W95 VanDerWaalsContact O-N 3.1Å; H93-W95 PolarHBondContact O-NE1 2.75Å
94D85.3Confident83.7Confident88 Ų8860.4 Ų60.447%0.47133%0.333SS..SBendtrans5811.8-175.3-54.4-30.4000116.2T82 A88 I91T82-D94 WeakPolarHBondContact CG2-O 3.31Å; A88-D94 HydrophobicContact CB-CB 4.31Å; A88-D94 VanDerWaalsContact O-OD1 3.07Å; I91-D94 PolarHBondContact O-N 3.48Å
95W90.2Very high84.8Confident40 Ų4056.8 Ų56.815%0.15230%0.303CS..SBendtrans-151.8157.9177.662.2-93.5000114.7L70 P76 K78 T82 I91 H93 I97L70-W95 HydrophobicContact CD2-CH2 3.39Å; L70-W95 HydrophobicContact CD2-CZ2 4.43Å; L70-W95 HydrophobicContact CD2-CZ3 4Å; P76-W95 HydrophobicContact CB-CH2 3.47Å; P76-W95 VanDerWaalsContact CB-CH2 3.47Å; P76-W95 HydrophobicContact CB-CZ2 4.01Å; P76-W95 HydrophobicContact CB-CZ3 4.25Å; P76-W95 HydrophobicContact CG-CH2 3.81Å; P76-W95 HydrophobicContact CG-CZ2 3.8Å; K78-W95 HydrophobicContact CB-CD2 4.32Å; K78-W95 HydrophobicContact CB-CE3 3.97Å; K78-W95 HydrophobicContact CD-CB 4.12Å; K78-W95 HydrophobicContact CD-CD2 3.89Å; K78-W95 HydrophobicContact CD-CE3 4.37Å; K78-W95 HydrophobicContact CD-CG 3.68Å; K78-W95 HydrophobicContact CG-CB 4.49Å; K78-W95 HydrophobicContact CG-CD2 3.68Å; K78-W95 HydrophobicContact CG-CE3 3.67Å; K78-W95 HydrophobicContact CG-CG 3.98Å; K78-W95 HydrophobicContact CG-CZ3 4.19Å; T82-W95 VanDerWaalsContact CG2-CA 3.48Å; T82-W95 HydrophobicContact CG2-CB 3.51Å; I91-W95 WeakPolarHBondContact CD1-O 3.44Å; H93-W95 PolarHBondContact O-N 3.49Å; H93-W95 VanDerWaalsContact O-N 3.1Å; H93-W95 PolarHBondContact O-NE1 2.75Å; W95-I97 HydrophobicContact CZ3-CG2 4.17Å
96Y92Very high86.1Confident90 Ų9054.4 Ų54.435%0.35329%0.289SS..  trans-99.3146.7179.5-70.2-76.6000113.3N79 T82 I87 I91N79-Y96 WeakPolarHBondContact CB-O 3.47Å; N79-Y96 PolarHBondContact N-O 2.87Å; T82-Y96 PolarHBondContact OG1-N 2.97Å; I87-Y96 HydrophobicContact CB-CE2 3.99Å; I87-Y96 HydrophobicContact CD1-CE2 3.63Å; I87-Y96 WeakPolarHBondContact CD1-OH 3.37Å; I87-Y96 HydrophobicContact CG1-CE2 4.29Å; I87-Y96 HydrophobicContact CG2-CE2 3.65Å; I87-Y96 WeakPolarHBondContact CG2-OH 3.44Å; I91-Y96 HydrophobicContact CD1-CE1 4.34Å; I91-Y96 HydrophobicContact CD1-CE2 4.45Å
97I95.1Very high87.4Confident66 Ų6648.2 Ų48.234%0.33826%0.257SS..BIsolated β-bridgetrans-62.4142.7170.261.9168.8000111.6L70 N79 W95 G99 L132L70-I97 HydrophobicContact CD1-CG2 4.04Å; L70-I97 HydrophobicContact CD2-CG2 3.8Å; L70-I97 HydrophobicContact CG-CG2 4Å; N79-I97 PolarHBondContact ND2-O 3.23Å; W95-I97 HydrophobicContact CZ3-CG2 4.17Å; I97-G99 PolarHBondContact O-N 2.89Å; I97-L132 HydrophobicContact CD1-CD1 4.21Å; I97-L132 HydrophobicContact CG1-CD1 4.21Å
98A97.3Very high88.9Confident0 Ų048 Ų480%026%0.257CS..  trans-76.4-5.7171.100000112.9V77 P129 C133V77-A98 HydrophobicContact CB-CB 4.1Å; V77-A98 HydrophobicContact CG1-CB 3.68Å; V77-A98 WeakPolarHBondContact O-CB 3.37Å; V77-A98 PolarHBondContact O-N 3.5Å; A98-P129 WeakPolarHBondContact O-CA 3.01Å; A98-P129 WeakPolarHBondContact O-CB 3.15Å; A98-C133 PolarHBondContact O-SG 2.79Å
99G97.9Very high90.6Very high0 Ų044.5 Ų44.50%023%0.228CC..  trans76-174.6-165.700000112.3S67 S68 S69 I97 G103S67-G99 CarbonylContact O-C 3.5Å; S67-G99 VanDerWaalsContact O-C 3.29Å; S67-G99 WeakPolarHBondContact O-CA 3.49Å; S68-G99 CarbonylContact C-O 3.6Å; S69-G99 WeakPolarHBondContact CB-O 3.36Å; S69-G99 PolarHBondContact N-O 2.7Å; S69-G99 PolarHBondContact OG-O 2.83Å; I97-G99 PolarHBondContact O-N 2.89Å; G99-G103 VanDerWaalsContact O-CA 3.3Å; G99-G103 WeakPolarHBondContact O-CA 3.44Å
100G97.9Very high92.1Very high0 Ų040.2 Ų40.20%020%0.199CC..SBendtrans-174.4174.7-174.600000114.8G66 S67 S125G66-G100 CarbonylContact O-C 3.55Å; S67-G100 VanDerWaalsContact C-CA 3.48Å; S67-G100 WeakPolarHBondContact CA-O 3.46Å; S67-G100 PolarHBondContact O-N 2.95Å; G100-S125 WeakPolarHBondContact O-CA 3.43Å
101S97.9Very high93.4Very high0 Ų036.1 Ų36.10%019%0.19CC..SBendcis-83.9-1.55.157.60000116.2K15 M60 D61 S64 G66 G103 S125K15-S101 WeakPolarHBondContact CE-O 3.09Å; K15-S101 PolarHBondContact NZ-OG 2.94Å; M60-S101 WeakPolarHBondContact CA-O 3.34Å; M60-S101 WeakPolarHBondContact CB-O 3.26Å; D61-S101 PolarHBondContact N-O 2.88Å; D61-S101 VanDerWaalsContact OD2-CA 3.31Å; D61-S101 WeakPolarHBondContact OD2-CA 3.43Å; D61-S101 WeakPolarHBondContact OD2-CB 3.47Å; S64-S101 WeakPolarHBondContact CA-OG 3.38Å; S64-S101 WeakPolarHBondContact CB-OG 3.33Å; S64-S101 WeakPolarHBondContact O-CB 3.39Å; S64-S101 PolarHBondContact O-OG 3.29Å; G66-S101 WeakPolarHBondContact O-CB 3.5Å; G66-S101 PolarHBondContact O-N 3.03Å; S101-G103 VanDerWaalsContact C-N 3.29Å; S101-G103 PolarHBondContact O-N 3.14Å; S101-S125 VanDerWaalsContact N-CB 3.3Å; S101-S125 PolarHBondContact N-OG 2.85Å; S101-S125 WeakPolarHBondContact OG-CB 3.28Å
102S98.6Very high94.5Very high0 Ų035.3 Ų35.30%020%0.195CC..SBendtrans-9034.7176.4-42.30000113.6K15 G104 S105 A106 S120 S125K15-S102 WeakPolarHBondContact CD-OG 3.02Å; K15-S102 PolarHBondContact NZ-OG 3.38Å; S102-G104 PolarHBondContact O-N 2.81Å; S102-S105 WeakPolarHBondContact O-CB 3.36Å; S102-S105 PolarHBondContact O-N 2.94Å; S102-S105 VanDerWaalsContact O-N 3.1Å; S102-A106 PolarHBondContact O-N 3.36Å; S102-S120 PolarHBondContact OG-N 3.2Å; S102-S120 PolarHBondContact OG-O 2.94Å; S102-S125 WeakPolarHBondContact CB-O 3.42Å; S102-S125 PolarHBondContact N-O 3.11Å; S102-S125 PolarHBondContact OG-O 3.29Å
103G98.5Very high95.6Very high0 Ų032 Ų320%018%0.18CC..Hα-helixtrans-62.5-39-17300000113.6S69 G99 S101 S105 A106 A107S69-G103 VanDerWaalsContact OG-CA 3.22Å; S69-G103 WeakPolarHBondContact OG-CA 3.37Å; S69-G103 PolarHBondContact OG-N 2.88Å; S69-G103 VanDerWaalsContact OG-N 3.1Å; G99-G103 VanDerWaalsContact O-CA 3.3Å; G99-G103 WeakPolarHBondContact O-CA 3.44Å; S101-G103 VanDerWaalsContact C-N 3.29Å; S101-G103 PolarHBondContact O-N 3.14Å; G103-S105 VanDerWaalsContact C-N 3.28Å; G103-S105 PolarHBondContact O-N 3.06Å; G103-A106 PolarHBondContact O-N 2.93Å; G103-A107 WeakPolarHBondContact O-CB 3.27Å; G103-A107 PolarHBondContact O-N 3.48Å
104G98.7Very high96.7Very high9 Ų925.7 Ų25.79%0.09315%0.151CC..Hα-helixtrans-63.8-35.1174.500000112.7N59 S102 A107 V108N59-G104 VanDerWaalsContact O-CA 3.25Å; N59-G104 WeakPolarHBondContact O-CA 3.34Å; N59-G104 PolarHBondContact O-N 2.83Å; S102-G104 PolarHBondContact O-N 2.81Å; G104-A107 PolarHBondContact O-N 2.82Å; G104-V108 WeakPolarHBondContact O-CB 3.27Å; G104-V108 WeakPolarHBondContact O-CG1 3.23Å; G104-V108 PolarHBondContact O-N 3.22Å
105S98.9Very high97.3Very high0 Ų024.7 Ų24.70%014%0.143CC..Hα-helixtrans-67.2-36.9175.3-46.40000111.9T58 S102 G103 V108 V109 L118T58-S105 PolarHBondContact OG1-N 3.22Å; T58-S105 PolarHBondContact OG1-OG 3.47Å; S102-S105 WeakPolarHBondContact O-CB 3.36Å; S102-S105 PolarHBondContact O-N 2.94Å; S102-S105 VanDerWaalsContact O-N 3.1Å; G103-S105 VanDerWaalsContact C-N 3.28Å; G103-S105 PolarHBondContact O-N 3.06Å; S105-V108 WeakPolarHBondContact O-CG1 3.48Å; S105-V109 VanDerWaalsContact O-CG2 3.23Å; S105-V109 WeakPolarHBondContact O-CG2 3.18Å; S105-L118 PolarHBondContact OG-O 3.01Å
106A98.8Very high97.7Very high0 Ų022.8 Ų22.80%014%0.136CC..Hα-helixtrans-71.4-44.8174.500000111.5S102 G103 V108 V109 A110 P129 C133 V135 L163S102-A106 PolarHBondContact O-N 3.36Å; G103-A106 PolarHBondContact O-N 2.93Å; A106-V108 PolarHBondContact O-N 2.82Å; A106-V109 PolarHBondContact O-N 3.34Å; A106-A110 VanDerWaalsContact O-CB 3.31Å; A106-A110 WeakPolarHBondContact O-CB 3.24Å; A106-A110 PolarHBondContact O-N 3.46Å; A106-P129 HydrophobicContact CB-CB 3.75Å; A106-P129 WeakPolarHBondContact CB-O 3.35Å; A106-C133 HydrophobicContact CB-CB 3.88Å; A106-V135 HydrophobicContact CB-CG2 4.35Å; A106-L163 HydrophobicContact CB-CD2 3.62Å
107A98.3Very high98Very high13 Ų1318.5 Ų18.511%0.10712%0.119CC..Hα-helixtrans-61.4-46-178.600000112.5V77 P80 G103 G104 V109 A110 S111V77-A107 HydrophobicContact CG1-CB 3.79Å; P80-A107 HydrophobicContact CG-CB 3.82Å; P80-A107 WeakPolarHBondContact CG-O 3.19Å; G103-A107 WeakPolarHBondContact O-CB 3.27Å; G103-A107 PolarHBondContact O-N 3.48Å; G104-A107 PolarHBondContact O-N 2.82Å; A107-V109 VanDerWaalsContact C-N 3.27Å; A107-V109 PolarHBondContact O-N 3.42Å; A107-A110 PolarHBondContact O-N 3.1Å; A107-S111 WeakPolarHBondContact O-CB 3.2Å; A107-S111 PolarHBondContact O-N 3.05Å; A107-S111 PolarHBondContact O-OG 3.05Å; A107-S111 VanDerWaalsContact O-OG 3.05Å
108V98.5Very high98.2Very high26 Ų2615.4 Ų15.416%0.15810%0.103CC..Hα-helixtrans-67.1-28-179.775.90000113A13 T58 G104 S105 A106 S111 V113 A114 A117A13-V108 HydrophobicContact CB-CG1 3.69Å; A13-V108 HydrophobicContact CB-CG2 4.38Å; T58-V108 HydrophobicContact CG2-CG1 3.93Å; G104-V108 WeakPolarHBondContact O-CB 3.27Å; G104-V108 WeakPolarHBondContact O-CG1 3.23Å; G104-V108 PolarHBondContact O-N 3.22Å; S105-V108 WeakPolarHBondContact O-CG1 3.48Å; A106-V108 PolarHBondContact O-N 2.82Å; V108-S111 PolarHBondContact O-OG 3.2Å; V108-V113 HydrophobicContact CG2-CB 3.61Å; V108-V113 HydrophobicContact CG2-CG1 3.57Å; V108-V113 PolarHBondContact O-N 3.46Å; V108-V113 VanDerWaalsContact O-N 3.17Å; V108-A114 HydrophobicContact CG1-CB 4.05Å; V108-A114 HydrophobicContact CG2-CB 4.01Å; V108-A114 PolarHBondContact O-N 3.4Å; V108-A117 HydrophobicContact CG1-CB 4.12Å
109V98.7Very high98.3Very high0 Ų015.4 Ų15.40%010%0.103CC..Hα-helixtrans-79.2-43.8175.7169.10000110.7S105 A106 A107 G112 A117 V135 L163 A164 R165S105-V109 VanDerWaalsContact O-CG2 3.23Å; S105-V109 WeakPolarHBondContact O-CG2 3.18Å; A106-V109 PolarHBondContact O-N 3.34Å; A107-V109 VanDerWaalsContact C-N 3.27Å; A107-V109 PolarHBondContact O-N 3.42Å; V109-G112 PolarHBondContact O-N 2.81Å; V109-A117 HydrophobicContact CG2-CB 3.66Å; V109-V135 HydrophobicContact CG1-CB 4.22Å; V109-V135 HydrophobicContact CG1-CG1 3.94Å; V109-L163 HydrophobicContact CG2-CB 4.32Å; V109-A164 VanDerWaalsContact CG1-C 3.49Å; V109-A164 VanDerWaalsContact CG1-CA 3.44Å; V109-R165 HydrophobicContact CG1-CG 3.95Å; V109-R165 WeakPolarHBondContact O-CD 3.35Å; V109-R165 WeakPolarHBondContact O-CG 3.48Å; V109-R165 PolarHBondContact O-NH1 2.81Å
110A98Very high98.3Very high10 Ų1015.5 Ų15.58%0.08310%0.103CC..Hα-helixtrans-63-41.8178.600000111.3P80 A106 A107 G112 C133 V135P80-A110 HydrophobicContact CB-CB 4.49Å; P80-A110 HydrophobicContact CG-CB 4.11Å; A106-A110 VanDerWaalsContact O-CB 3.31Å; A106-A110 WeakPolarHBondContact O-CB 3.24Å; A106-A110 PolarHBondContact O-N 3.46Å; A107-A110 PolarHBondContact O-N 3.1Å; A110-G112 PolarHBondContact O-N 2.68Å; A110-C133 HydrophobicContact CB-CB 4.08Å; A110-C133 WeakPolarHBondContact CB-O 3.34Å; A110-V135 HydrophobicContact CB-CG1 3.71Å
111S96.7Very high98.3Very high67 Ų6715.5 Ų15.547%0.46910%0.104SC..THydrogen-bonded Turntrans-73.5-5.7178.6670000114.7A107 V108 V113A107-S111 WeakPolarHBondContact O-CB 3.2Å; A107-S111 PolarHBondContact O-N 3.05Å; A107-S111 PolarHBondContact O-OG 3.05Å; A107-S111 VanDerWaalsContact O-OG 3.05Å; V108-S111 PolarHBondContact O-OG 3.2Å; S111-V113 VanDerWaalsContact C-N 3.31Å; S111-V113 PolarHBondContact O-N 3.26Å; S111-V113 WeakPolarHBondContact OG-CG2 3.11Å
112G97.2Very high98.3Very high38 Ų3817 Ų1739%0.39211%0.112SC..SBendtrans88-9.5179.100000115.6V109 A110 A114V109-G112 PolarHBondContact O-N 2.81Å; A110-G112 PolarHBondContact O-N 2.68Å; G112-A114 PolarHBondContact O-N 3.01Å
113V97.9Very high98.1Very high91 Ų9120 Ų2055%0.55214%0.144SC*.SBendtrans-62.6-43.8-175.4172.80000111.8L55 V108 S111L55-V113 HydrophobicContact CD1-CG1 4.11Å; L55-V113 WeakPolarHBondContact CD1-O 3.26Å; V108-V113 HydrophobicContact CG2-CB 3.61Å; V108-V113 HydrophobicContact CG2-CG1 3.57Å; V108-V113 PolarHBondContact O-N 3.46Å; V108-V113 VanDerWaalsContact O-N 3.17Å; S111-V113 VanDerWaalsContact C-N 3.31Å; S111-V113 PolarHBondContact O-N 3.26Å; S111-V113 WeakPolarHBondContact OG-CG2 3.11Å
114A98.5Very high98.1Very high1 Ų120 Ų201%0.00814%0.144CC..  trans-109.4148.3174.200000111.5A13 L55 V108 G112 R165A13-A114 HydrophobicContact CB-CB 4Å; L55-A114 HydrophobicContact CD1-CB 4.05Å; V108-A114 HydrophobicContact CG1-CB 4.05Å; V108-A114 HydrophobicContact CG2-CB 4.01Å; V108-A114 PolarHBondContact O-N 3.4Å; G112-A114 PolarHBondContact O-N 3.01Å; A114-R165 PolarHBondContact O-NH1 3.12Å
115K98.2Very high98.1Very high67 Ų6720.1 Ų20.129%0.29114%0.143SC..SBendtrans-72.4-38.6173.6-176.154.3165.2158.70111.3V10 P11 D169V10-K115 HydrophobicContact CG1-CB 3.7Å; V10-K115 HydrophobicContact CG1-CG 3.7Å; P11-K115 HydrophobicContact CG-CB 4.26Å; P11-K115 WeakPolarHBondContact O-CB 3.41Å; P11-K115 PolarHBondContact O-N 2.92Å; K115-D169 WeakPolarHBondContact CE-OD1 3.14Å; K115-D169 WeakPolarHBondContact CE-OD2 3.44Å; K115-D169 IonicContact NZ-OD1 3.97Å; K115-D169 PolarHBondContact NZ-OD1 3.25Å; K115-D169 IonicContact NZ-OD2 3.82Å; K115-D169 PolarHBondContact NZ-OD2 3.17Å
116F98.6Very high98.1Very high1 Ų120.1 Ų20.10%0.00414%0.143CC..EExtended strand (participates in β ladder)trans-150.2165.2170.569.9-85.6000109.9V10 F12 A13 L47 I162 L163 A164 V173V10-F116 HydrophobicContact CG1-CD1 4.03Å; V10-F116 HydrophobicContact CG1-CE1 3.79Å; F12-F116 VanDerWaalsContact CA-O 3.27Å; F12-F116 WeakPolarHBondContact CA-O 3.43Å; F12-F116 HydrophobicContact CB-CD1 4.07Å; F12-F116 HydrophobicContact CB-CD2 4Å; F12-F116 HydrophobicContact CB-CE1 3.61Å; F12-F116 HydrophobicContact CB-CE2 3.53Å; F12-F116 HydrophobicContact CB-CG 4.25Å; F12-F116 HydrophobicContact CB-CZ 3.31Å; F12-F116 HydrophobicContact CD1-CZ 4.47Å; F12-F116 HydrophobicContact CD2-CE2 4.24Å; F12-F116 HydrophobicContact CD2-CZ 4.43Å; F12-F116 HydrophobicContact CG-CE2 4.08Å; F12-F116 AromaticContact CG-CZ 3.87Å; F12-F116 HydrophobicContact CG-CZ 3.87Å; A13-F116 PolarHBondContact N-O 3.29Å; A13-F116 VanDerWaalsContact N-O 3.14Å; L47-F116 HydrophobicContact CD1-CE2 3.87Å; L47-F116 HydrophobicContact CD1-CZ 4.08Å; L47-F116 HydrophobicContact CD2-CE2 4.14Å; L47-F116 HydrophobicContact CD2-CZ 3.77Å; F116-I162 HydrophobicContact CB-CG2 4.07Å; F116-I162 HydrophobicContact CD2-CG2 4.06Å; F116-I162 HydrophobicContact CG-CG2 4.43Å; F116-L163 CarbonylContact C-O 3.49Å; F116-L163 WeakPolarHBondContact CA-O 3.34Å; F116-L163 WeakPolarHBondContact CB-O 3.4Å; F116-A164 HydrophobicContact CB-CB 4.11Å; F116-V173 HydrophobicContact CD1-CG2 3.73Å; F116-V173 HydrophobicContact CD2-CG1 4.45Å; F116-V173 HydrophobicContact CD2-CG2 4.02Å; F116-V173 HydrophobicContact CE1-CG2 3.69Å; F116-V173 HydrophobicContact CE2-CG1 4.05Å; F116-V173 HydrophobicContact CE2-CG2 3.99Å; F116-V173 HydrophobicContact CG-CG2 3.89Å; F116-V173 HydrophobicContact CZ-CG1 4.33Å; F116-V173 HydrophobicContact CZ-CG2 3.83Å
117A98.8Very high98.1Very high0 Ų025.2 Ų25.20%016%0.162CC..EExtended strand (participates in β ladder)trans-135.2148.1172.400000111A13 V108 V109 I162 L163A13-A117 HydrophobicContact CB-CB 4.07Å; A13-A117 CarbonylContact O-C 3.56Å; A13-A117 WeakPolarHBondContact O-CA 3.26Å; V108-A117 HydrophobicContact CG1-CB 4.12Å; V109-A117 HydrophobicContact CG2-CB 3.66Å; A117-I162 WeakPolarHBondContact O-CA 3.26Å; A117-L163 PolarHBondContact N-O 2.56Å; A117-L163 PolarHBondContact O-N 2.89Å
118L98.6Very high98.1Very high0 Ų027.8 Ų27.80%017%0.174CC..EExtended strand (participates in β ladder)trans-88.2134.8169.9-66.8-171.4000110.4A13 L14 K15 F18 L43 L47 S105 G161 I162 I178A13-L118 PolarHBondContact O-N 3.35Å; L14-L118 HydrophobicContact CD1-CB 3.81Å; L14-L118 HydrophobicContact CD1-CD1 3.82Å; L14-L118 HydrophobicContact CD1-CG 4.27Å; K15-L118 VanDerWaalsContact CB-O 3.24Å; K15-L118 WeakPolarHBondContact CB-O 3.21Å; K15-L118 PolarHBondContact N-O 3Å; F18-L118 HydrophobicContact CD2-CB 4.45Å; F18-L118 HydrophobicContact CE2-CB 3.99Å; F18-L118 HydrophobicContact CZ-CB 4.41Å; L43-L118 HydrophobicContact CB-CD1 3.85Å; L43-L118 HydrophobicContact CD1-CD1 4.24Å; L47-L118 HydrophobicContact CD1-CD1 3.69Å; L47-L118 HydrophobicContact CD1-CD2 4.45Å; L47-L118 HydrophobicContact CD1-CG 4.07Å; S105-L118 PolarHBondContact OG-O 3.01Å; L118-G161 WeakPolarHBondContact CA-O 3.29Å; L118-I162 HydrophobicContact CD2-CG1 3.9Å; L118-I178 HydrophobicContact CD2-CD1 4.47Å
119G98.5Very high98.1Very high0 Ų026.6 Ų26.60%017%0.167CC..EExtended strand (participates in β ladder)trans-126.6177.5171.500000111.7F18 I126 P160 G161F18-G119 WeakPolarHBondContact CZ-O 3.05Å; G119-I126 VanDerWaalsContact C-CD1 3.49Å; G119-I126 WeakPolarHBondContact O-CD1 3.36Å; G119-P160 WeakPolarHBondContact O-CA 3.35Å; G119-G161 PolarHBondContact N-O 2.99Å; G119-G161 PolarHBondContact O-N 2.83Å
120S98.3Very high98.1Very high2 Ų226.7 Ų26.71%0.01417%0.168CC..EExtended strand (participates in β ladder)trans-125.4140.4169.663.10000109.6K15 S102 S125K15-S120 PolarHBondContact NZ-O 3.25Å; K15-S120 PolarHBondContact NZ-OG 2.84Å; S102-S120 PolarHBondContact OG-N 3.2Å; S102-S120 PolarHBondContact OG-O 2.94Å; S120-S125 CarbonylContact O-C 3.55Å; S120-S125 WeakPolarHBondContact O-CB 3.5Å
121D98.2Very high98.1Very high1 Ų129.9 Ų29.91%0.00519%0.194CC..EExtended strand (participates in β ladder)trans-126.7116-178-161.8-55.7000109.8G124 S125 I126 R127 K139 S159D121-G124 WeakPolarHBondContact OD1-CA 3.35Å; D121-G124 PolarHBondContact OD1-N 3.3Å; D121-G124 VanDerWaalsContact OD2-C 3.25Å; D121-S125 PolarHBondContact OD1-N 3.46Å; D121-S125 PolarHBondContact OD2-N 3.44Å; D121-I126 HydrophobicContact CB-CB 3.95Å; D121-I126 HydrophobicContact CB-CD1 3.82Å; D121-I126 HydrophobicContact CB-CG1 3.79Å; D121-I126 PolarHBondContact OD2-N 3.04Å; D121-R127 IonicContact OD1-CZ 3.27Å; D121-R127 IonicContact OD1-NE 2.69Å; D121-R127 IonicContact OD1-NH2 3.91Å; D121-R127 PolarHBondContact OD1-NH2 3.17Å; D121-R127 IonicContact OD2-CZ 2.83Å; D121-R127 PolarHBondContact OD2-N 3.43Å; D121-R127 IonicContact OD2-NE 3.88Å; D121-R127 PolarHBondContact OD2-NE 3.27Å; D121-R127 IonicContact OD2-NH2 3.93Å; D121-K139 HydrophobicContact CB-CB 4.27Å; D121-K139 HydrophobicContact CB-CD 3.82Å; D121-K139 HydrophobicContact CB-CG 3.78Å; D121-S159 PolarHBondContact N-O 2.92Å; D121-S159 PolarHBondContact O-N 2.93Å
122T97.3Very high98.1Very high30 Ų3030.8 Ų30.818%0.18419%0.193CC..SBendtrans-102-44.2173.6-41.90000110.6L153 V154 F157 D158T122-L153 HydrophobicContact CG2-CD2 4.27Å; T122-V154 HydrophobicContact CG2-CB 3.82Å; T122-V154 HydrophobicContact CG2-CG2 3.86Å; T122-F157 HydrophobicContact CG2-CB 3.88Å; T122-D158 WeakPolarHBondContact CB-OD1 3.48Å; T122-D158 WeakPolarHBondContact CG2-OD1 3.43Å; T122-D158 PolarHBondContact OG1-OD1 3.48Å
123G95.6Very high98.2Very high64 Ų6429 Ų2966%0.6618%0.175SC*.SBendtrans-140.510.5179.700000114.6R127G123-R127 VanDerWaalsContact C-NH2 3.33Å; G123-R127 PolarHBondContact O-NH2 3.45Å
124G97.5Very high98.1Very high0 Ų027.6 Ų27.60%018%0.179CC..SBendtrans148.9-3.6-172.400000114.2D121 I126 R127 N128D121-G124 WeakPolarHBondContact OD1-CA 3.35Å; D121-G124 PolarHBondContact OD1-N 3.3Å; D121-G124 VanDerWaalsContact OD2-C 3.25Å; G124-I126 PolarHBondContact O-N 2.89Å; G124-R127 VanDerWaalsContact N-NH2 3.11Å; G124-R127 PolarHBondContact O-N 3.25Å; G124-R127 VanDerWaalsContact O-N 3.1Å; G124-N128 VanDerWaalsContact O-CB 3.26Å; G124-N128 WeakPolarHBondContact O-CB 2.96Å; G124-N128 VanDerWaalsContact O-CG 3.25Å; G124-N128 PolarHBondContact O-N 3.47Å
125S98.4Very high98.2Very high11 Ų1128.4 Ų28.48%0.07718%0.183CC..THydrogen-bonded Turntrans-68.8-5.6-164.1-540000115.9G100 S101 S102 S120 D121 P129G100-S125 WeakPolarHBondContact O-CA 3.43Å; S101-S125 VanDerWaalsContact N-CB 3.3Å; S101-S125 PolarHBondContact N-OG 2.85Å; S101-S125 WeakPolarHBondContact OG-CB 3.28Å; S102-S125 WeakPolarHBondContact CB-O 3.42Å; S102-S125 PolarHBondContact N-O 3.11Å; S102-S125 PolarHBondContact OG-O 3.29Å; S120-S125 CarbonylContact O-C 3.55Å; S120-S125 WeakPolarHBondContact O-CB 3.5Å; D121-S125 PolarHBondContact OD1-N 3.46Å; D121-S125 PolarHBondContact OD2-N 3.44Å; S125-P129 VanDerWaalsContact O-CG 3.26Å; S125-P129 WeakPolarHBondContact O-CG 3.48Å
126I98.8Very high98.2Very high0 Ų027.5 Ų27.50%018%0.183CC..THydrogen-bonded Turntrans-107.7-45.6166.3-68.2173.5000110.6G119 D121 G124 P129 A130 G161 L163G119-I126 VanDerWaalsContact C-CD1 3.49Å; G119-I126 WeakPolarHBondContact O-CD1 3.36Å; D121-I126 HydrophobicContact CB-CB 3.95Å; D121-I126 HydrophobicContact CB-CD1 3.82Å; D121-I126 HydrophobicContact CB-CG1 3.79Å; D121-I126 PolarHBondContact OD2-N 3.04Å; G124-I126 PolarHBondContact O-N 2.89Å; I126-P129 WeakPolarHBondContact O-CD 3.31Å; I126-P129 WeakPolarHBondContact O-CG 3.49Å; I126-A130 WeakPolarHBondContact O-CB 3.1Å; I126-A130 PolarHBondContact O-N 2.91Å; I126-A130 VanDerWaalsContact O-N 3.1Å; I126-G161 VanDerWaalsContact CD1-N 3.34Å; I126-L163 HydrophobicContact CG1-CD1 4.34Å; I126-L163 HydrophobicContact CG2-CD1 3.94Å; I126-L163 HydrophobicContact CG2-CG 3.97Å
127R98.6Very high98.2Very high108 Ų10828.4 Ų28.441%0.40819%0.194SC..Hα-helixtrans-67.6-41.6-174.2-68.8169.2-68.5118.3-5.1112.9D121 G123 G124 A130 A131D121-R127 IonicContact OD1-CZ 3.27Å; D121-R127 IonicContact OD1-NE 2.69Å; D121-R127 IonicContact OD1-NH2 3.91Å; D121-R127 PolarHBondContact OD1-NH2 3.17Å; D121-R127 IonicContact OD2-CZ 2.83Å; D121-R127 PolarHBondContact OD2-N 3.43Å; D121-R127 IonicContact OD2-NE 3.88Å; D121-R127 PolarHBondContact OD2-NE 3.27Å; D121-R127 IonicContact OD2-NH2 3.93Å; G123-R127 VanDerWaalsContact C-NH2 3.33Å; G123-R127 PolarHBondContact O-NH2 3.45Å; G124-R127 VanDerWaalsContact N-NH2 3.11Å; G124-R127 PolarHBondContact O-N 3.25Å; G124-R127 VanDerWaalsContact O-N 3.1Å; R127-A130 PolarHBondContact O-N 3.34Å; R127-A131 WeakPolarHBondContact O-CB 3.12Å; R127-A131 PolarHBondContact O-N 3.05Å
128N98.5Very high98.1Very high67 Ų6732.2 Ų32.236%0.35821%0.21SC..Hα-helixtrans-63.3-55.2179.2-62.6-8.1000111.7G124 A130 A131 L132G124-N128 VanDerWaalsContact O-CB 3.26Å; G124-N128 WeakPolarHBondContact O-CB 2.96Å; G124-N128 VanDerWaalsContact O-CG 3.25Å; G124-N128 PolarHBondContact O-N 3.47Å; N128-A130 VanDerWaalsContact C-N 3.26Å; N128-A130 PolarHBondContact O-N 2.88Å; N128-A131 PolarHBondContact O-N 3.28Å; N128-L132 WeakPolarHBondContact O-CG 3.33Å; N128-L132 PolarHBondContact O-N 2.77Å
129P98.7Very high98.1Very high0 Ų035.5 Ų35.50%023%0.225CC..Hα-helixtrans-66.2-30.2178.725.8-34.4000112.8A98 A106 S125 I126 C133A98-P129 WeakPolarHBondContact O-CA 3.01Å; A98-P129 WeakPolarHBondContact O-CB 3.15Å; A106-P129 HydrophobicContact CB-CB 3.75Å; A106-P129 WeakPolarHBondContact CB-O 3.35Å; S125-P129 VanDerWaalsContact O-CG 3.26Å; S125-P129 WeakPolarHBondContact O-CG 3.48Å; I126-P129 WeakPolarHBondContact O-CD 3.31Å; I126-P129 WeakPolarHBondContact O-CG 3.49Å; P129-C133 VanDerWaalsContact O-CB 3.32Å; P129-C133 WeakPolarHBondContact O-CB 3.28Å; P129-C133 PolarHBondContact O-N 2.96Å
130A98.8Very high97.9Very high2 Ų235.7 Ų35.72%0.01723%0.225CC..Hα-helixtrans-63.2-45.717300000112.6I126 R127 N128 C133 G134 V135 G137 L163I126-A130 WeakPolarHBondContact O-CB 3.1Å; I126-A130 PolarHBondContact O-N 2.91Å; I126-A130 VanDerWaalsContact O-N 3.1Å; R127-A130 PolarHBondContact O-N 3.34Å; N128-A130 VanDerWaalsContact C-N 3.26Å; N128-A130 PolarHBondContact O-N 2.88Å; A130-C133 PolarHBondContact O-N 3.05Å; A130-G134 PolarHBondContact O-N 3.36Å; A130-V135 CarbonylContact C-O 3.53Å; A130-V135 HydrophobicContact CB-CG2 4.01Å; A130-V135 WeakPolarHBondContact CB-O 3.43Å; A130-V135 PolarHBondContact O-N 3.45Å; A130-V135 VanDerWaalsContact O-O 3.1Å; A130-G137 VanDerWaalsContact CB-CA 3.42Å; A130-G137 VanDerWaalsContact CB-N 3.35Å; A130-L163 HydrophobicContact CB-CD2 4.08Å
131A98.4Very high97.6Very high77 Ų7740.9 Ų40.964%0.63626%0.258SS*.Hα-helixtrans-61.8-45.3177.300000111.8R127 N128 G134R127-A131 WeakPolarHBondContact O-CB 3.12Å; R127-A131 PolarHBondContact O-N 3.05Å; N128-A131 PolarHBondContact O-N 3.28Å; A131-G134 PolarHBondContact O-N 3.32Å
132L97.6Very high97.3Very high86 Ų8646 Ų4645%0.4528%0.277SS..Hα-helixtrans-70.4-33.8-178.8-63.8-176.7000112.9N79 I97 N128N79-L132 PolarHBondContact ND2-O 3.41Å; I97-L132 HydrophobicContact CD1-CD1 4.21Å; I97-L132 HydrophobicContact CG1-CD1 4.21Å; N128-L132 WeakPolarHBondContact O-CG 3.33Å; N128-L132 PolarHBondContact O-N 2.77Å
133C97.7Very high97Very high0 Ų046.6 Ų46.60%029%0.29CS..THydrogen-bonded Turntrans-92.38.9177.5-66.10000114.1W81 A98 A106 A110 P129 A130 V135W81-C133 PolarHBondContact NE1-O 2.99Å; A98-C133 PolarHBondContact O-SG 2.79Å; A106-C133 HydrophobicContact CB-CB 3.88Å; A110-C133 HydrophobicContact CB-CB 4.08Å; A110-C133 WeakPolarHBondContact CB-O 3.34Å; P129-C133 VanDerWaalsContact O-CB 3.32Å; P129-C133 WeakPolarHBondContact O-CB 3.28Å; P129-C133 PolarHBondContact O-N 2.96Å; A130-C133 PolarHBondContact O-N 3.05Å; C133-V135 VanDerWaalsContact C-N 3.35Å; C133-V135 HydrophobicContact CB-CG2 4.49Å; C133-V135 PolarHBondContact O-N 2.86Å
134G97.6Very high96.8Very high62 Ų6246.3 Ų46.364%0.63927%0.273SS*.THydrogen-bonded Turntrans62.636.9176.300000114.2A130 A131A130-G134 PolarHBondContact O-N 3.36Å; A131-G134 PolarHBondContact O-N 3.32Å
135V98.6Very high96.7Very high18 Ų1846.5 Ų46.511%0.10927%0.274CS..SBendtrans-124.7167.8177.5-610000111.2A106 V109 A110 A130 C133 L163 R165A106-V135 HydrophobicContact CB-CG2 4.35Å; V109-V135 HydrophobicContact CG1-CB 4.22Å; V109-V135 HydrophobicContact CG1-CG1 3.94Å; A110-V135 HydrophobicContact CB-CG1 3.71Å; A130-V135 CarbonylContact C-O 3.53Å; A130-V135 HydrophobicContact CB-CG2 4.01Å; A130-V135 WeakPolarHBondContact CB-O 3.43Å; A130-V135 PolarHBondContact O-N 3.45Å; A130-V135 VanDerWaalsContact O-O 3.1Å; C133-V135 VanDerWaalsContact C-N 3.35Å; C133-V135 HydrophobicContact CB-CG2 4.49Å; C133-V135 PolarHBondContact O-N 2.86Å; V135-L163 HydrophobicContact CG2-CD2 4.45Å; V135-R165 HydrophobicContact CG1-CG 4.27Å
136V98.7Very high96.5Very high48 Ų4847.4 Ų47.429%0.29128%0.28SS..EExtended strand (participates in β ladder)trans-83123.7175.6-171.70000109.1L163 A164 V167 I170V136-L163 CarbonylContact O-C 3.49Å; V136-L163 VanDerWaalsContact O-CA 3.28Å; V136-L163 WeakPolarHBondContact O-CA 3.22Å; V136-A164 WeakPolarHBondContact CA-O 3.33Å; V136-A164 WeakPolarHBondContact CB-O 3.45Å; V136-A164 PolarHBondContact N-O 3.48Å; V136-A164 PolarHBondContact O-N 3.48Å; V136-V167 HydrophobicContact CG1-CG2 4.15Å; V136-V167 HydrophobicContact CG2-CG2 4.17Å; V136-I170 HydrophobicContact CB-CD1 3.68Å; V136-I170 HydrophobicContact CG1-CD1 3.33Å
137G98.6Very high96.3Very high21 Ų2151.2 Ų51.222%0.21629%0.294CS..EExtended strand (participates in β ladder)trans-113.4110.1172.600000110.7A130A130-G137 VanDerWaalsContact CB-CA 3.42Å; A130-G137 VanDerWaalsContact CB-N 3.35Å
138F98.2Very high96.2Very high79 Ų7952.3 Ų52.335%0.34630%0.299SS..EExtended strand (participates in β ladder)trans-103.9110.6179.5-178.6-117.2000110.7P140 G161 I162 I170 M174F138-P140 HydrophobicContact CD1-CB 4.45Å; F138-P140 HydrophobicContact CD1-CG 3.83Å; F138-P140 HydrophobicContact CE1-CB 3.75Å; F138-P140 HydrophobicContact CE1-CG 3.58Å; F138-P140 HydrophobicContact CZ-CB 4.06Å; F138-P140 HydrophobicContact CZ-CG 4.34Å; F138-P140 WeakPolarHBondContact O-CD 3.49Å; F138-G161 VanDerWaalsContact O-CA 3.29Å; F138-G161 WeakPolarHBondContact O-CA 3.31Å; F138-I162 PolarHBondContact N-O 3.13Å; F138-I162 PolarHBondContact O-N 3.21Å; F138-I170 HydrophobicContact CB-CD1 3.98Å; F138-I170 HydrophobicContact CB-CG1 4.44Å; F138-I170 HydrophobicContact CB-CG2 3.75Å; F138-I170 HydrophobicContact CD1-CG2 3.65Å; F138-I170 HydrophobicContact CE1-CG2 4.48Å; F138-I170 HydrophobicContact CG-CG2 3.87Å; F138-M174 HydrophobicContact CD1-CG 4.25Å; F138-M174 HydrophobicContact CD1-SD 4.2Å; F138-M174 HydrophobicContact CE1-CE 3.92Å; F138-M174 HydrophobicContact CE1-CG 4.01Å; F138-M174 HydrophobicContact CE1-SD 3.9Å
139K97.3Very high96.2Very high70 Ų7049.4 Ų49.430%0.30429%0.285SS..  trans-94.9107.1164.9-174.1-159.873.264.30108.5D121D121-K139 HydrophobicContact CB-CB 4.27Å; D121-K139 HydrophobicContact CB-CD 3.82Å; D121-K139 HydrophobicContact CB-CG 3.78Å
140P93.8Very high96.1Very high3 Ų350.2 Ų50.22%0.01929%0.289CS..  trans-66.4174.9179.2-12.427.2000112.7F138 Y142 L144 L145 P160 M174F138-P140 HydrophobicContact CD1-CB 4.45Å; F138-P140 HydrophobicContact CD1-CG 3.83Å; F138-P140 HydrophobicContact CE1-CB 3.75Å; F138-P140 HydrophobicContact CE1-CG 3.58Å; F138-P140 HydrophobicContact CZ-CB 4.06Å; F138-P140 HydrophobicContact CZ-CG 4.34Å; F138-P140 WeakPolarHBondContact O-CD 3.49Å; P140-Y142 PolarHBondContact O-N 3.06Å; P140-L144 HydrophobicContact CB-CB 4.26Å; P140-L144 HydrophobicContact CB-CD2 4.01Å; P140-L145 HydrophobicContact CG-CD1 3.73Å; P140-L145 HydrophobicContact CG-CG 3.97Å; P140-P160 WeakPolarHBondContact CD-O 3.37Å; P140-M174 HydrophobicContact CB-CE 4.21Å; P140-M174 HydrophobicContact CG-CE 4.12Å; P140-M174 HydrophobicContact CG-SD 4.17Å
141T92.7Very high96.1Very high112 Ų11252 Ų5269%0.68730%0.3SS*.SBendtrans-55.2137.1165.9-56.10000109.7G143 L144T141-G143 PolarHBondContact O-N 3.4Å; T141-L144 VanDerWaalsContact O-CB 3.22Å; T141-L144 WeakPolarHBondContact O-CB 3.35Å; T141-L144 PolarHBondContact O-N 2.69Å; T141-L144 VanDerWaalsContact O-N 3.08Å
142Y92.3Very high95.9Very high108 Ų10851.4 Ų51.442%0.42429%0.29SS..THydrogen-bonded Turntrans-54.7136.5178.3-179.7-100.5000110.8P140 L144 R147 S156P140-Y142 PolarHBondContact O-N 3.06Å; Y142-L144 VanDerWaalsContact C-N 3.29Å; Y142-L144 PolarHBondContact O-N 3.01Å; Y142-R147 PolarHBondContact OH-NH1 3.1Å; Y142-R147 PolarHBondContact OH-NH2 3.39Å; Y142-S156 WeakPolarHBondContact CE2-O 3.47Å; Y142-S156 VanDerWaalsContact CZ-O 3.32Å; Y142-S156 PolarHBondContact OH-O 3.36Å
143G90.3Very high95.9Very high43 Ų4350.1 Ų50.144%0.44328%0.283SS..THydrogen-bonded Turntrans82.5-11.3-176.600000115.8T141 L145T141-G143 PolarHBondContact O-N 3.4Å; G143-L145 VanDerWaalsContact C-N 3.31Å; G143-L145 PolarHBondContact O-N 3.42Å
144L92.2Very high95.8Very high57 Ų5752.9 Ų52.930%0.29830%0.3SS..SBendtrans-69.7-28.5179.9-173.659.5000113.1P140 T141 Y142 M174 S179 V180P140-L144 HydrophobicContact CB-CB 4.26Å; P140-L144 HydrophobicContact CB-CD2 4.01Å; T141-L144 VanDerWaalsContact O-CB 3.22Å; T141-L144 WeakPolarHBondContact O-CB 3.35Å; T141-L144 PolarHBondContact O-N 2.69Å; T141-L144 VanDerWaalsContact O-N 3.08Å; Y142-L144 VanDerWaalsContact C-N 3.29Å; Y142-L144 PolarHBondContact O-N 3.01Å; L144-M174 HydrophobicContact CD2-CE 3.64Å; L144-M174 HydrophobicContact CG-CE 4.16Å; L144-S179 WeakPolarHBondContact O-CA 3.46Å; L144-V180 HydrophobicContact CD1-CG2 4.4Å; L144-V180 PolarHBondContact O-N 2.86Å
145L94.8Very high95.4Very high5 Ų555.1 Ų55.13%0.02630%0.297CS..BIsolated β-bridgetrans-111.3137.8173.8-60.9-172.4000109.9L43 P140 G143 R147 P160 M174 I178L43-L145 HydrophobicContact CD1-CB 4.47Å; L43-L145 HydrophobicContact CD2-CB 4.18Å; P140-L145 HydrophobicContact CG-CD1 3.73Å; P140-L145 HydrophobicContact CG-CG 3.97Å; G143-L145 VanDerWaalsContact C-N 3.31Å; G143-L145 PolarHBondContact O-N 3.42Å; L145-R147 PolarHBondContact O-N 3.32Å; L145-P160 HydrophobicContact CB-CB 4.05Å; L145-P160 HydrophobicContact CB-CG 4.14Å; L145-P160 HydrophobicContact CD1-CB 4.07Å; L145-M174 HydrophobicContact CD1-SD 4.3Å; L145-M174 HydrophobicContact CD2-CE 3.98Å; L145-M174 HydrophobicContact CD2-SD 3.98Å; L145-I178 HydrophobicContact CD1-CD1 3.66Å; L145-I178 HydrophobicContact CD2-CB 4.06Å; L145-I178 HydrophobicContact CD2-CD1 3.63Å; L145-I178 HydrophobicContact CD2-CG1 3.6Å; L145-I178 VanDerWaalsContact CD2-O 3.28Å; L145-I178 WeakPolarHBondContact CD2-O 3.45Å; L145-I178 HydrophobicContact CG-CD1 4.33Å
146S94.6Very high95.1Very high29 Ų2958.1 Ų58.120%0.20332%0.319CS..  trans-59.7137.2175.5178.20000110.8T42 Y148 P160T42-S146 WeakPolarHBondContact CB-OG 3.48Å; T42-S146 PolarHBondContact OG1-OG 3.03Å; S146-Y148 PolarHBondContact OG-N 2.88Å; S146-P160 WeakPolarHBondContact O-CG 3.17Å
147R95.4Very high94.8Very high80 Ų8062.2 Ų62.230%0.30233%0.333SS..  trans-1020.9174.7-52.8-170.2-59.6152.13.6112.7Y142 L145 G149 L150 N155 D158 P160Y142-R147 PolarHBondContact OH-NH1 3.1Å; Y142-R147 PolarHBondContact OH-NH2 3.39Å; L145-R147 PolarHBondContact O-N 3.32Å; R147-G149 PolarHBondContact O-N 2.89Å; R147-L150 WeakPolarHBondContact O-CB 3.34Å; R147-L150 PolarHBondContact O-N 3.28Å; R147-N155 PolarHBondContact NH1-O 3.1Å; R147-N155 PolarHBondContact NH2-O 2.87Å; R147-D158 WeakPolarHBondContact CD-O 3.43Å; R147-D158 PolarHBondContact NH1-O 3.47Å; R147-P160 HydrophobicContact CG-CG 4.11Å
148Y96.1Very high94.7Very high131 Ų13161.4 Ų61.451%0.51432%0.324SS..THydrogen-bonded Turntrans-62.8126.2175.9176.2-93.3000110.1Y39 A41 T42 S146 L150Y39-Y148 AromaticContact CD2-CE1 3.59Å; Y39-Y148 HydrophobicContact CD2-CE1 3.59Å; Y39-Y148 AromaticContact CD2-CZ 3.74Å; Y39-Y148 WeakPolarHBondContact CD2-OH 3.32Å; Y39-Y148 HydrophobicContact CE2-CD1 4.46Å; Y39-Y148 AromaticContact CE2-CE1 3.75Å; Y39-Y148 HydrophobicContact CE2-CE1 3.75Å; Y39-Y148 HydrophobicContact CE2-CE2 4.43Å; Y39-Y148 AromaticContact CE2-CZ 3.73Å; A41-Y148 VanDerWaalsContact CA-O 3.26Å; A41-Y148 WeakPolarHBondContact CA-O 3.4Å; A41-Y148 WeakPolarHBondContact CB-O 3.31Å; T42-Y148 PolarHBondContact N-O 3.29Å; T42-Y148 VanDerWaalsContact N-O 3.14Å; T42-Y148 WeakPolarHBondContact OG1-CB 3.32Å; T42-Y148 WeakPolarHBondContact OG1-CD1 3.32Å; S146-Y148 PolarHBondContact OG-N 2.88Å; Y148-L150 VanDerWaalsContact C-N 3.28Å
149G97.5Very high94.6Very high6 Ų658 Ų586%0.06231%0.31CS..THydrogen-bonded Turntrans73.49.9-171.900000114.9F18 S19 R147F18-G149 CarbonylContact C-O 3.58Å; F18-G149 WeakPolarHBondContact CA-O 3.3Å; S19-G149 WeakPolarHBondContact CB-O 3.22Å; S19-G149 PolarHBondContact N-O 3.39Å; S19-G149 PolarHBondContact OG-O 3.2Å; R147-G149 PolarHBondContact O-N 2.89Å
150L97.7Very high94.6Very high17 Ų1754.9 Ų54.99%0.08930%0.296CS..BIsolated β-bridgetrans-86.8120160171.960000107.8C17 F18 R147 Y148 P152 D158 P160C17-L150 HydrophobicContact CB-CD1 4.08Å; C17-L150 WeakPolarHBondContact SG-CD1 3.25Å; F18-L150 HydrophobicContact CD1-CB 4.17Å; F18-L150 HydrophobicContact CD1-CD1 4.11Å; F18-L150 HydrophobicContact CE1-CB 4.05Å; F18-L150 HydrophobicContact CE1-CD1 3.86Å; F18-L150 HydrophobicContact CE1-CD2 4.44Å; F18-L150 HydrophobicContact CE1-CG 4.34Å; F18-L150 HydrophobicContact CE2-CD1 4.44Å; F18-L150 HydrophobicContact CG-CD1 4.5Å; F18-L150 HydrophobicContact CZ-CD1 4.04Å; R147-L150 WeakPolarHBondContact O-CB 3.34Å; R147-L150 PolarHBondContact O-N 3.28Å; Y148-L150 VanDerWaalsContact C-N 3.28Å; L150-P152 WeakPolarHBondContact O-CD 3.49Å; L150-D158 HydrophobicContact CD2-CB 4.14Å; L150-P160 HydrophobicContact CD2-CG 3.97Å
151V97.6Very high94.8Very high41 Ų4154.7 Ų54.725%0.24830%0.295CS..PPolyproline II helixtrans-70.4121.1172.2-177.80000108.4C17 L27C17-V151 PolarHBondContact O-N 2.88Å; L27-V151 HydrophobicContact CD1-CB 4.09Å; L27-V151 HydrophobicContact CD1-CG1 4.16Å; L27-V151 HydrophobicContact CD1-CG2 3.97Å; L27-V151 HydrophobicContact CD2-CB 3.81Å; L27-V151 HydrophobicContact CD2-CG1 3.48Å; L27-V151 VanDerWaalsContact CD2-CG1 3.48Å; L27-V151 HydrophobicContact CG-CB 4.46Å; L27-V151 HydrophobicContact CG-CG1 4.45Å
152P95.6Very high95.1Very high63 Ų6349.4 Ų49.441%0.40926%0.263SS..PPolyproline II helixtrans-78.3145.2-169.631-35.1000112.5L150 D158L150-P152 WeakPolarHBondContact O-CD 3.49Å; P152-D158 WeakPolarHBondContact CA-OD2 3.11Å; P152-D158 WeakPolarHBondContact CB-OD2 3.41Å
153L96.8Very high95.4Very high60 Ų6044.2 Ų44.231%0.31424%0.243SC..SBendtrans-91.8-51.3156.9174.161.4000109.9M65 T122 D158M65-L153 HydrophobicContact CG-CD1 3.5Å; T122-L153 HydrophobicContact CG2-CD2 4.27Å; L153-D158 PolarHBondContact N-OD2 3.23Å
154V95.9Very high95.8Very high57 Ų5742.2 Ų42.235%0.34522%0.221SC..SBendtrans-134110.9172.4-178.40000109.4T122 S156 F157 D158T122-V154 HydrophobicContact CG2-CB 3.82Å; T122-V154 HydrophobicContact CG2-CG2 3.86Å; V154-S156 PolarHBondContact O-N 3.36Å; V154-F157 HydrophobicContact CB-CB 4.34Å; V154-F157 HydrophobicContact CB-CD2 4.38Å; V154-F157 HydrophobicContact CG1-CB 4.23Å; V154-F157 HydrophobicContact CG1-CD2 3.72Å; V154-F157 HydrophobicContact CG1-CE2 4.39Å; V154-F157 HydrophobicContact CG1-CG 4.15Å; V154-F157 PolarHBondContact O-N 3.19Å; V154-D158 PolarHBondContact N-OD1 2.91Å; V154-D158 PolarHBondContact N-OD2 3.35Å; V154-D158 PolarHBondContact O-N 3.21Å
155N89.6Confident96.1Very high110 Ų11044.8 Ų44.859%0.58823%0.227SC*.THydrogen-bonded Turntrans-54.8-21-174.1-65.464.5000115.2R147R147-N155 PolarHBondContact NH1-O 3.1Å; R147-N155 PolarHBondContact NH2-O 2.87Å
156S91.1Very high96.2Very high81 Ų8151 Ų5157%0.56625%0.254SS*.THydrogen-bonded Turntrans-102.4-10.5-179.3-57.70000114.2Y142 V154Y142-S156 WeakPolarHBondContact CE2-O 3.47Å; Y142-S156 VanDerWaalsContact CZ-O 3.32Å; Y142-S156 PolarHBondContact OH-O 3.36Å; V154-S156 PolarHBondContact O-N 3.36Å
157F93.1Very high96.4Very high134 Ų13454.6 Ų54.659%0.58828%0.275SS*.THydrogen-bonded Turntrans-120.2-23.2-173.9-62.7-29.6000114.1T122 V154 S159T122-F157 HydrophobicContact CG2-CB 3.88Å; V154-F157 HydrophobicContact CB-CB 4.34Å; V154-F157 HydrophobicContact CB-CD2 4.38Å; V154-F157 HydrophobicContact CG1-CB 4.23Å; V154-F157 HydrophobicContact CG1-CD2 3.72Å; V154-F157 HydrophobicContact CG1-CE2 4.39Å; V154-F157 HydrophobicContact CG1-CG 4.15Å; V154-F157 PolarHBondContact O-N 3.19Å; F157-S159 PolarHBondContact O-N 2.91Å; F157-S159 VanDerWaalsContact O-N 3.14Å; F157-S159 PolarHBondContact O-OG 2.9Å
158D96.2Very high96.4Very high3 Ų353.8 Ų53.82%0.01628%0.276CS..  trans-60.2121.7-176.5-66.6-25.3000112T122 R147 L150 P152 L153 V154T122-D158 WeakPolarHBondContact CB-OD1 3.48Å; T122-D158 WeakPolarHBondContact CG2-OD1 3.43Å; T122-D158 PolarHBondContact OG1-OD1 3.48Å; R147-D158 WeakPolarHBondContact CD-O 3.43Å; R147-D158 PolarHBondContact NH1-O 3.47Å; L150-D158 HydrophobicContact CD2-CB 4.14Å; P152-D158 WeakPolarHBondContact CA-OD2 3.11Å; P152-D158 WeakPolarHBondContact CB-OD2 3.41Å; L153-D158 PolarHBondContact N-OD2 3.23Å; V154-D158 PolarHBondContact N-OD1 2.91Å; V154-D158 PolarHBondContact N-OD2 3.35Å; V154-D158 PolarHBondContact O-N 3.21Å
159S96.6Very high96.4Very high8 Ų848.1 Ų48.16%0.05626%0.255CS..EExtended strand (participates in β ladder)trans-120.9115.9177.5-59.50000109.3D121 F157D121-S159 PolarHBondContact N-O 2.92Å; D121-S159 PolarHBondContact O-N 2.93Å; F157-S159 PolarHBondContact O-N 2.91Å; F157-S159 VanDerWaalsContact O-N 3.14Å; F157-S159 PolarHBondContact O-OG 2.9Å
160P97.6Very high96.4Very high4 Ų448.2 Ų48.23%0.02625%0.254CS..EExtended strand (participates in β ladder)trans-56.8151.5164.3-17.127000110.1F18 L43 G119 P140 L145 S146 R147 L150F18-P160 HydrophobicContact CE1-CB 4.09Å; F18-P160 HydrophobicContact CE1-CG 4.36Å; F18-P160 HydrophobicContact CZ-CB 4.01Å; L43-P160 HydrophobicContact CD1-CB 3.47Å; L43-P160 VanDerWaalsContact CD1-CB 3.47Å; L43-P160 HydrophobicContact CD1-CG 3.95Å; G119-P160 WeakPolarHBondContact O-CA 3.35Å; P140-P160 WeakPolarHBondContact CD-O 3.37Å; L145-P160 HydrophobicContact CB-CB 4.05Å; L145-P160 HydrophobicContact CB-CG 4.14Å; L145-P160 HydrophobicContact CD1-CB 4.07Å; S146-P160 WeakPolarHBondContact O-CG 3.17Å; R147-P160 HydrophobicContact CG-CG 4.11Å; L150-P160 HydrophobicContact CD2-CG 3.97Å
161G97.9Very high96.2Very high0 Ų051.6 Ų51.60%027%0.266CS..EExtended strand (participates in β ladder)trans-162.5-175.9174.300000111.9L118 G119 I126 F138L118-G161 WeakPolarHBondContact CA-O 3.29Å; G119-G161 PolarHBondContact N-O 2.99Å; G119-G161 PolarHBondContact O-N 2.83Å; I126-G161 VanDerWaalsContact CD1-N 3.34Å; F138-G161 VanDerWaalsContact O-CA 3.29Å; F138-G161 WeakPolarHBondContact O-CA 3.31Å
162I98.4Very high96Very high0 Ų053.1 Ų53.10%027%0.269CS..EExtended strand (participates in β ladder)trans-125.2136.4-169.1-55155.8000109.6F116 A117 L118 F138 I170 V173 M174 I178F116-I162 HydrophobicContact CB-CG2 4.07Å; F116-I162 HydrophobicContact CD2-CG2 4.06Å; F116-I162 HydrophobicContact CG-CG2 4.43Å; A117-I162 WeakPolarHBondContact O-CA 3.26Å; L118-I162 HydrophobicContact CD2-CG1 3.9Å; F138-I162 PolarHBondContact N-O 3.13Å; F138-I162 PolarHBondContact O-N 3.21Å; I162-I170 HydrophobicContact CB-CG1 4.1Å; I162-I170 HydrophobicContact CD1-CG2 4.14Å; I162-I170 HydrophobicContact CG2-CG1 3.76Å; I162-V173 HydrophobicContact CD1-CB 3.9Å; I162-V173 HydrophobicContact CD1-CG1 3.64Å; I162-V173 HydrophobicContact CG1-CG1 4.21Å; I162-M174 HydrophobicContact CD1-CG 3.7Å; I162-M174 HydrophobicContact CD1-SD 3.62Å; I162-I178 HydrophobicContact CD1-CD1 3.71Å; I162-I178 HydrophobicContact CG1-CD1 3.99Å
163L98.8Very high96Very high0 Ų050.2 Ų50.20%025%0.25CC..EExtended strand (participates in β ladder)trans-107.9132.4166.5-61.593.6000109.5A106 V109 F116 A117 I126 A130 V135 V136A106-L163 HydrophobicContact CB-CD2 3.62Å; V109-L163 HydrophobicContact CG2-CB 4.32Å; F116-L163 CarbonylContact C-O 3.49Å; F116-L163 WeakPolarHBondContact CA-O 3.34Å; F116-L163 WeakPolarHBondContact CB-O 3.4Å; A117-L163 PolarHBondContact N-O 2.56Å; A117-L163 PolarHBondContact O-N 2.89Å; I126-L163 HydrophobicContact CG1-CD1 4.34Å; I126-L163 HydrophobicContact CG2-CD1 3.94Å; I126-L163 HydrophobicContact CG2-CG 3.97Å; A130-L163 HydrophobicContact CB-CD2 4.08Å; V135-L163 HydrophobicContact CG2-CD2 4.45Å; V136-L163 CarbonylContact O-C 3.49Å; V136-L163 VanDerWaalsContact O-CA 3.28Å; V136-L163 WeakPolarHBondContact O-CA 3.22Å
164A98.7Very high95.7Very high0 Ų048.4 Ų48.40%024%0.24CC..EExtended strand (participates in β ladder)trans-152.9165175.700000111.4V109 F116 V136 D169 I170V109-A164 VanDerWaalsContact CG1-C 3.49Å; V109-A164 VanDerWaalsContact CG1-CA 3.44Å; F116-A164 HydrophobicContact CB-CB 4.11Å; V136-A164 WeakPolarHBondContact CA-O 3.33Å; V136-A164 WeakPolarHBondContact CB-O 3.45Å; V136-A164 PolarHBondContact N-O 3.48Å; V136-A164 PolarHBondContact O-N 3.48Å; A164-D169 HydrophobicContact CB-CB 3.83Å; A164-I170 HydrophobicContact CB-CD1 4.09Å; A164-I170 HydrophobicContact CB-CG1 3.79Å
165R98.4Very high95Very high111 Ų11154 Ų5442%0.41926%0.255SS..SBendtrans-78.1-20.8175.2-66.5-165.3-60.5-73.56.6113.9V109 A114 V135V109-R165 HydrophobicContact CG1-CG 3.95Å; V109-R165 WeakPolarHBondContact O-CD 3.35Å; V109-R165 WeakPolarHBondContact O-CG 3.48Å; V109-R165 PolarHBondContact O-NH1 2.81Å; A114-R165 PolarHBondContact O-NH1 3.12Å; V135-R165 HydrophobicContact CG1-CG 4.27Å
166K97.9Very high94.1Very high137 Ų13757.4 Ų57.460%0.59627%0.265SS*.SBendtrans-132.2142.1-179.4-60-175.6178.7-174.10110.6D168 D169 I170K166-D168 PolarHBondContact O-N 3.11Å; K166-D169 WeakPolarHBondContact O-CB 3.09Å; K166-D169 PolarHBondContact O-N 2.76Å; K166-D169 VanDerWaalsContact O-N 3.08Å; K166-I170 PolarHBondContact O-N 3.03Å
167V97.8Very high93.2Very high104 Ų10455.3 Ų55.363%0.6325%0.245SC*.Hα-helixtrans-57.3-35.5173.2178.60000111.3V136 D169 I170 R171V136-V167 HydrophobicContact CG1-CG2 4.15Å; V136-V167 HydrophobicContact CG2-CG2 4.17Å; V167-D169 VanDerWaalsContact C-N 3.28Å; V167-D169 PolarHBondContact O-N 3.1Å; V167-I170 WeakPolarHBondContact O-CB 3.39Å; V167-I170 PolarHBondContact O-N 3.16Å; V167-R171 PolarHBondContact O-N 3.31Å
168D96.2Very high92.5Very high63 Ų6349 Ų4934%0.33722%0.217SC..Hα-helixtrans-63-32.5178.2-173.162.2000113.2K166 R171 K172K166-D168 PolarHBondContact O-N 3.11Å; D168-R171 WeakPolarHBondContact O-CB 3.36Å; D168-R171 PolarHBondContact O-N 3.41Å; D168-R171 IonicContact OD1-CZ 3.2Å; D168-R171 IonicContact OD1-NE 2.9Å; D168-R171 PolarHBondContact OD1-NE 2.85Å; D168-R171 IonicContact OD1-NH2 2.71Å; D168-R171 PolarHBondContact OD1-NH2 3.26Å; D168-K172 WeakPolarHBondContact O-CG 3.42Å; D168-K172 PolarHBondContact O-N 3.07Å; D168-K172 WeakPolarHBondContact OD2-CE 3.33Å; D168-K172 IonicContact OD2-NZ 2.7Å; D168-K172 PolarHBondContact OD2-NZ 3.28Å
169D96.3Very high91.6Very high11 Ų1149.9 Ų49.96%0.05922%0.223CC..Hα-helixtrans-67.7-43.9176.5-64.3-34.7000110.3K115 A164 K166 V167 R171 K172 V173K115-D169 WeakPolarHBondContact CE-OD1 3.14Å; K115-D169 WeakPolarHBondContact CE-OD2 3.44Å; K115-D169 IonicContact NZ-OD1 3.97Å; K115-D169 PolarHBondContact NZ-OD1 3.25Å; K115-D169 IonicContact NZ-OD2 3.82Å; K115-D169 PolarHBondContact NZ-OD2 3.17Å; A164-D169 HydrophobicContact CB-CB 3.83Å; K166-D169 WeakPolarHBondContact O-CB 3.09Å; K166-D169 PolarHBondContact O-N 2.76Å; K166-D169 VanDerWaalsContact O-N 3.08Å; V167-D169 VanDerWaalsContact C-N 3.28Å; V167-D169 PolarHBondContact O-N 3.1Å; D169-R171 VanDerWaalsContact C-N 3.34Å; D169-R171 PolarHBondContact O-N 2.93Å; D169-K172 PolarHBondContact O-N 3.43Å; D169-V173 WeakPolarHBondContact O-CG2 3.28Å; D169-V173 PolarHBondContact O-N 2.67Å; D169-V173 VanDerWaalsContact O-N 3.09Å
170I96.3Very high90.5Very high9 Ų951.4 Ų51.45%0.04623%0.232CC..Hα-helixtrans-59.7-45.4172.7-72.3154.9000110.7V136 F138 I162 A164 K166 V167 K172 V173 M174V136-I170 HydrophobicContact CB-CD1 3.68Å; V136-I170 HydrophobicContact CG1-CD1 3.33Å; F138-I170 HydrophobicContact CB-CD1 3.98Å; F138-I170 HydrophobicContact CB-CG1 4.44Å; F138-I170 HydrophobicContact CB-CG2 3.75Å; F138-I170 HydrophobicContact CD1-CG2 3.65Å; F138-I170 HydrophobicContact CE1-CG2 4.48Å; F138-I170 HydrophobicContact CG-CG2 3.87Å; I162-I170 HydrophobicContact CB-CG1 4.1Å; I162-I170 HydrophobicContact CD1-CG2 4.14Å; I162-I170 HydrophobicContact CG2-CG1 3.76Å; A164-I170 HydrophobicContact CB-CD1 4.09Å; A164-I170 HydrophobicContact CB-CG1 3.79Å; K166-I170 PolarHBondContact O-N 3.03Å; V167-I170 WeakPolarHBondContact O-CB 3.39Å; V167-I170 PolarHBondContact O-N 3.16Å; I170-K172 VanDerWaalsContact C-N 3.32Å; I170-K172 PolarHBondContact O-N 3.15Å; I170-V173 PolarHBondContact O-N 3.46Å; I170-M174 HydrophobicContact CG2-CG 4.14Å; I170-M174 WeakPolarHBondContact O-CB 3.37Å; I170-M174 WeakPolarHBondContact O-CG 3.23Å; I170-M174 PolarHBondContact O-N 2.8Å
171R94.4Very high89Confident88 Ų8854.5 Ų54.533%0.33225%0.251SS..Hα-helixtrans-59-43178.6-172.9-164.46371-7.8111.7V167 D168 D169 R175V167-R171 PolarHBondContact O-N 3.31Å; D168-R171 WeakPolarHBondContact O-CB 3.36Å; D168-R171 PolarHBondContact O-N 3.41Å; D168-R171 IonicContact OD1-CZ 3.2Å; D168-R171 IonicContact OD1-NE 2.9Å; D168-R171 PolarHBondContact OD1-NE 2.85Å; D168-R171 IonicContact OD1-NH2 2.71Å; D168-R171 PolarHBondContact OD1-NH2 3.26Å; D169-R171 VanDerWaalsContact C-N 3.34Å; D169-R171 PolarHBondContact O-N 2.93Å; R171-R175 WeakPolarHBondContact O-CG 3.14Å; R171-R175 PolarHBondContact O-N 3.31Å
172K93Very high87.1Confident72 Ų7260 Ų6031%0.31328%0.284SS..Hα-helixtrans-62.1-42.2176.6-77.8165.5171.2154.70111.7L7 D168 D169 I170 Y177L7-K172 HydrophobicContact CD2-CB 4.44Å; D168-K172 WeakPolarHBondContact O-CG 3.42Å; D168-K172 PolarHBondContact O-N 3.07Å; D168-K172 WeakPolarHBondContact OD2-CE 3.33Å; D168-K172 IonicContact OD2-NZ 2.7Å; D168-K172 PolarHBondContact OD2-NZ 3.28Å; D169-K172 PolarHBondContact O-N 3.43Å; I170-K172 VanDerWaalsContact C-N 3.32Å; I170-K172 PolarHBondContact O-N 3.15Å; K172-Y177 WeakPolarHBondContact O-CD2 3.44Å
173V94.8Very high85.1Confident2 Ų267 Ų671%0.01232%0.315CS..Hα-helixtrans-67.8-45.7177.8178.40000111.7L7 L47 F116 I162 D169 I170 Y177 I178L7-V173 HydrophobicContact CD1-CG2 4.42Å; L7-V173 HydrophobicContact CD2-CG2 4.05Å; L47-V173 HydrophobicContact CD2-CG1 4.13Å; F116-V173 HydrophobicContact CD1-CG2 3.73Å; F116-V173 HydrophobicContact CD2-CG1 4.45Å; F116-V173 HydrophobicContact CD2-CG2 4.02Å; F116-V173 HydrophobicContact CE1-CG2 3.69Å; F116-V173 HydrophobicContact CE2-CG1 4.05Å; F116-V173 HydrophobicContact CE2-CG2 3.99Å; F116-V173 HydrophobicContact CG-CG2 3.89Å; F116-V173 HydrophobicContact CZ-CG1 4.33Å; F116-V173 HydrophobicContact CZ-CG2 3.83Å; I162-V173 HydrophobicContact CD1-CB 3.9Å; I162-V173 HydrophobicContact CD1-CG1 3.64Å; I162-V173 HydrophobicContact CG1-CG1 4.21Å; D169-V173 WeakPolarHBondContact O-CG2 3.28Å; D169-V173 PolarHBondContact O-N 2.67Å; D169-V173 VanDerWaalsContact O-N 3.09Å; I170-V173 PolarHBondContact O-N 3.46Å; V173-Y177 WeakPolarHBondContact O-CB 3.47Å; V173-I178 HydrophobicContact CG1-CD1 3.86Å; V173-I178 HydrophobicContact CG1-CG1 4.1Å; V173-I178 HydrophobicContact CG1-CG2 4.48Å
174M92.1Very high83.1Confident22 Ų2271.1 Ų71.111%0.10833%0.334CS..Iπ-helixtrans-62.2-50-177.3-75.1-63.9-62.200113.3F138 P140 L144 L145 I162 I170 K176 I178 S179F138-M174 HydrophobicContact CD1-CG 4.25Å; F138-M174 HydrophobicContact CD1-SD 4.2Å; F138-M174 HydrophobicContact CE1-CE 3.92Å; F138-M174 HydrophobicContact CE1-CG 4.01Å; F138-M174 HydrophobicContact CE1-SD 3.9Å; P140-M174 HydrophobicContact CB-CE 4.21Å; P140-M174 HydrophobicContact CG-CE 4.12Å; P140-M174 HydrophobicContact CG-SD 4.17Å; L144-M174 HydrophobicContact CD2-CE 3.64Å; L144-M174 HydrophobicContact CG-CE 4.16Å; L145-M174 HydrophobicContact CD1-SD 4.3Å; L145-M174 HydrophobicContact CD2-CE 3.98Å; L145-M174 HydrophobicContact CD2-SD 3.98Å; I162-M174 HydrophobicContact CD1-CG 3.7Å; I162-M174 HydrophobicContact CD1-SD 3.62Å; I170-M174 HydrophobicContact CG2-CG 4.14Å; I170-M174 WeakPolarHBondContact O-CB 3.37Å; I170-M174 WeakPolarHBondContact O-CG 3.23Å; I170-M174 PolarHBondContact O-N 2.8Å; M174-K176 PolarHBondContact O-N 3.34Å; M174-I178 HydrophobicContact SD-CD1 4.07Å; M174-I178 HydrophobicContact SD-CG1 4.19Å; M174-S179 PolarHBondContact O-N 3.32Å; M174-S179 PolarHBondContact O-OG 3.38Å; M174-S179 VanDerWaalsContact O-OG 3.08Å
175R80.1Confident81.1Confident174 Ų17474.9 Ų74.966%0.65736%0.357SS*.Iπ-helixtrans-51.5-63.3-161.7-86.6-174.6177.7-168.72.1115.8R171R171-R175 WeakPolarHBondContact O-CG 3.14Å; R171-R175 PolarHBondContact O-N 3.31Å
176K70.2Confident78.9Confident183 Ų18375.2 Ų75.280%0.79637%0.365SS*.Iπ-helixtrans-105.9-17.9-171.9-170.3172.3178.6-179.20112.4M174M174-K176 PolarHBondContact O-N 3.34Å
177Y72.4Confident76.9Confident37 Ų3777.2 Ų77.215%0.14537%0.37CS..Iπ-helixtrans-102.1-47.8-160.1-56.7-76.3000112.2S6 L7 R46 A50 K172 V173S6-Y177 PolarHBondContact N-OH 3.37Å; S6-Y177 VanDerWaalsContact N-OH 3.15Å; S6-Y177 PolarHBondContact OG-OH 3.3Å; L7-Y177 HydrophobicContact CB-CE1 4.35Å; L7-Y177 HydrophobicContact CB-CE2 4.15Å; L7-Y177 HydrophobicContact CD1-CD1 3.99Å; L7-Y177 HydrophobicContact CD1-CD2 3.19Å; L7-Y177 HydrophobicContact CD1-CE1 4.28Å; L7-Y177 HydrophobicContact CD1-CE2 3.57Å; L7-Y177 HydrophobicContact CD1-CG 3.39Å; L7-Y177 HydrophobicContact CG-CD2 3.68Å; L7-Y177 HydrophobicContact CG-CE1 4.44Å; L7-Y177 HydrophobicContact CG-CE2 3.48Å; L7-Y177 VanDerWaalsContact CG-CE2 3.48Å; L7-Y177 HydrophobicContact CG-CG 4.23Å; R46-Y177 VanDerWaalsContact CB-O 3.23Å; R46-Y177 WeakPolarHBondContact CB-O 3.35Å; R46-Y177 WeakPolarHBondContact CD-O 3.03Å; R46-Y177 WeakPolarHBondContact CG-O 3.39Å; A50-Y177 HydrophobicContact CB-CD1 3.26Å; A50-Y177 HydrophobicContact CB-CE1 3.47Å; A50-Y177 VanDerWaalsContact CB-CE1 3.47Å; A50-Y177 HydrophobicContact CB-CG 4.1Å; K172-Y177 WeakPolarHBondContact O-CD2 3.44Å; V173-Y177 WeakPolarHBondContact O-CB 3.47Å
178I79Confident74.4Confident0 Ų076.8 Ų76.80%037%0.371CS..Iπ-helixtrans-118.4-18.5-17067.9161.7000116.4L43 R46 L47 L118 L145 I162 V173 M174L43-I178 HydrophobicContact CD2-CB 3.95Å; L43-I178 HydrophobicContact CD2-CG2 4.39Å; R46-I178 HydrophobicContact CB-CG2 4.29Å; R46-I178 PolarHBondContact NH1-O 3.36Å; L47-I178 HydrophobicContact CD2-CG2 3.85Å; L47-I178 HydrophobicContact CG-CG2 4Å; L118-I178 HydrophobicContact CD2-CD1 4.47Å; L145-I178 HydrophobicContact CD1-CD1 3.66Å; L145-I178 HydrophobicContact CD2-CB 4.06Å; L145-I178 HydrophobicContact CD2-CD1 3.63Å; L145-I178 HydrophobicContact CD2-CG1 3.6Å; L145-I178 VanDerWaalsContact CD2-O 3.28Å; L145-I178 WeakPolarHBondContact CD2-O 3.45Å; L145-I178 HydrophobicContact CG-CD1 4.33Å; I162-I178 HydrophobicContact CD1-CD1 3.71Å; I162-I178 HydrophobicContact CG1-CD1 3.99Å; V173-I178 HydrophobicContact CG1-CD1 3.86Å; V173-I178 HydrophobicContact CG1-CG1 4.1Å; V173-I178 HydrophobicContact CG1-CG2 4.48Å; M174-I178 HydrophobicContact SD-CD1 4.07Å; M174-I178 HydrophobicContact SD-CG1 4.19Å
179S76.5Confident72.4Confident23 Ų2384.4 Ų84.416%0.16140%0.402CS..BIsolated β-bridgetrans-71.8141.4177.359.80000112.3R46 L144 M174R46-S179 PolarHBondContact NH1-O 3.06Å; L144-S179 WeakPolarHBondContact O-CA 3.46Å; M174-S179 PolarHBondContact O-N 3.32Å; M174-S179 PolarHBondContact O-OG 3.38Å; M174-S179 VanDerWaalsContact O-OG 3.08Å
180V74Confident71.2Confident40 Ų4088.1 Ų88.124%0.24242%0.419CS..PPolyproline II helixtrans-68.4133.9162.5-59.60000108.9L144 V185L144-V180 HydrophobicContact CD1-CG2 4.4Å; L144-V180 PolarHBondContact O-N 2.86Å; V180-V185 HydrophobicContact CB-CG2 4.46Å; V180-V185 HydrophobicContact CG2-CG2 4.19Å
181T65.4Low69.9Low68 Ų6892.3 Ų92.342%0.41744%0.438SS..PPolyproline II helixtrans-88.3151.9170.546.70000109.3K183 Q184 V185T181-K183 PolarHBondContact O-N 3.27Å; T181-K183 VanDerWaalsContact O-N 3.14Å; T181-Q184 WeakPolarHBondContact O-CA 3.48Å; T181-Q184 WeakPolarHBondContact O-CB 3.38Å; T181-Q184 PolarHBondContact O-N 3.1Å; T181-Q184 WeakPolarHBondContact OG1-CG 2.92Å; T181-Q184 PolarHBondContact OG1-N 3.26Å; T181-V185 PolarHBondContact O-N 3.18Å; T181-V185 VanDerWaalsContact O-N 3.16Å
182V59.3Low68.5Low115 Ų11592.5 Ų92.570%0.69744%0.444SS*.Hα-helixtrans-52.2-36.5172.1178.10000110.6Q184 V185 M186V182-Q184 PolarHBondContact O-N 3.23Å; V182-V185 PolarHBondContact O-N 2.89Å; V182-V185 VanDerWaalsContact O-N 3.16Å; V182-M186 HydrophobicContact CG1-CG 3.83Å; V182-M186 WeakPolarHBondContact O-CB 3.35Å; V182-M186 VanDerWaalsContact O-CG 3.23Å; V182-M186 WeakPolarHBondContact O-CG 3.45Å; V182-M186 PolarHBondContact O-N 2.81Å
183K56.2Low67.1Low148 Ų14893.7 Ų93.764%0.64345%0.452SS*.Hα-helixtrans-57.5-45.5172.1-77.2-165.2171.6-174.70113.2T181 V185 M186 Y187T181-K183 PolarHBondContact O-N 3.27Å; T181-K183 VanDerWaalsContact O-N 3.14Å; K183-V185 PolarHBondContact O-N 2.81Å; K183-M186 PolarHBondContact O-N 2.81Å; K183-Y187 HydrophobicContact CB-CD2 4.1Å; K183-Y187 HydrophobicContact CB-CE2 4.16Å; K183-Y187 HydrophobicContact CD-CE2 4.27Å; K183-Y187 HydrophobicContact CG-CD2 4.44Å; K183-Y187 HydrophobicContact CG-CE2 3.98Å; K183-Y187 WeakPolarHBondContact O-CD2 3.18Å; K183-Y187 PolarHBondContact O-N 3.21Å
184Q56.6Low65.3Low87 Ų8799.4 Ų99.441%0.40748%0.48SS..Hα-helixtrans-63.2-33.7177.2-75.3173.2-14.100112.1R46 T181 V182 S188R46-Q184 VanDerWaalsContact NH2-OE1 3.16Å; T181-Q184 WeakPolarHBondContact O-CA 3.48Å; T181-Q184 WeakPolarHBondContact O-CB 3.38Å; T181-Q184 PolarHBondContact O-N 3.1Å; T181-Q184 WeakPolarHBondContact OG1-CG 2.92Å; T181-Q184 PolarHBondContact OG1-N 3.26Å; V182-Q184 PolarHBondContact O-N 3.23Å; Q184-S188 PolarHBondContact O-OG 3Å
185V55.6Low63.5Low78 Ų78104.6 Ų104.647%0.47350%0.504SS..Hα-helixtrans-72.7-42.5175.9-179.60000111.1V180 T181 V182 K183 F189V180-V185 HydrophobicContact CB-CG2 4.46Å; V180-V185 HydrophobicContact CG2-CG2 4.19Å; T181-V185 PolarHBondContact O-N 3.18Å; T181-V185 VanDerWaalsContact O-N 3.16Å; V182-V185 PolarHBondContact O-N 2.89Å; V182-V185 VanDerWaalsContact O-N 3.16Å; K183-V185 PolarHBondContact O-N 2.81Å; V185-F189 VanDerWaalsContact O-CE2 3.23Å; V185-F189 WeakPolarHBondContact O-CE2 2.99Å; V185-F189 WeakPolarHBondContact O-CZ 3.35Å
186M53Low62.4Low119 Ų11999.6 Ų99.659%0.58649%0.493SS*.Hα-helixtrans-76.6-26.5-173.8-69.4-66.2-66.600114.6V182 K183 F189V182-M186 HydrophobicContact CG1-CG 3.83Å; V182-M186 WeakPolarHBondContact O-CB 3.35Å; V182-M186 VanDerWaalsContact O-CG 3.23Å; V182-M186 WeakPolarHBondContact O-CG 3.45Å; V182-M186 PolarHBondContact O-N 2.81Å; K183-M186 PolarHBondContact O-N 2.81Å; M186-F189 WeakPolarHBondContact O-CD2 3.28Å
187Y55.2Low61.8Low179 Ų17993.2 Ų93.270%0.70247%0.47SS*.THydrogen-bonded Turntrans-103.919.5-178-63.4-67.8000113.7K183K183-Y187 HydrophobicContact CB-CD2 4.1Å; K183-Y187 HydrophobicContact CB-CE2 4.16Å; K183-Y187 HydrophobicContact CD-CE2 4.27Å; K183-Y187 HydrophobicContact CG-CD2 4.44Å; K183-Y187 HydrophobicContact CG-CE2 3.98Å; K183-Y187 WeakPolarHBondContact O-CD2 3.18Å; K183-Y187 PolarHBondContact O-N 3.21Å
188S45.5Very low60.9Low94 Ų9497.9 Ų97.966%0.65750%0.497SS*.  trans-100.119.5177.4-65.60000113.6Q184Q184-S188 PolarHBondContact O-OG 3Å
189F54.1Low59.2Low224 Ų224106.8 Ų106.898%0.98254%0.543SS*.  trans-125.20172.8-25.5-79.1000108.6V185 M186V185-F189 VanDerWaalsContact O-CE2 3.23Å; V185-F189 WeakPolarHBondContact O-CE2 2.99Å; V185-F189 WeakPolarHBondContact O-CZ 3.35Å; M186-F189 WeakPolarHBondContact O-CD2 3.28Å

Retrieved 189 of 189 residues in 278.1 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).