A0A3Q0KCS0_SCHMA Loading...

Putative adrenodoxin

AlphaFold DB , UniProt , Accession A0A3Q0KCS0, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 125 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
1M41Very low45.8Very low239 Ų239142.5 Ų142.5100%1.17783%0.829SS**  0101.60-79171.4158.800107.2L3M1-L3 PolarHBondContact O-N 3.22Å
2S41.5Very low47.5Very low126 Ų126139.5 Ų139.588%0.88180%0.799SS**  trans-79.9102-179.8-51.50000108.2S4S2-S4 PolarHBondContact O-N 3.47Å; S2-S4 VanDerWaalsContact O-N 3.08Å
3L42.9Very low50.9Low164 Ų164137.6 Ų137.686%0.85978%0.776SS**  trans-71.7101167.7-80.9153.9000106.9M1 R5M1-L3 PolarHBondContact O-N 3.22Å; L3-R5 VanDerWaalsContact C-N 3.34Å; L3-R5 PolarHBondContact O-N 2.98Å
4S41.6Very low54.1Low103 Ų103132.1 Ų132.172%0.7275%0.749SS**  trans-56.697.8166.350.30000108.1S2 S6S2-S4 PolarHBondContact O-N 3.47Å; S2-S4 VanDerWaalsContact O-N 3.08Å; S4-S6 VanDerWaalsContact C-N 3.31Å; S4-S6 PolarHBondContact O-N 2.77Å
5R40.2Very low56.9Low231 Ų231123.3 Ų123.387%0.87270%0.7SS**  trans-65.599.7164.1-82.1-174.3172.7-152.60.1106.2L3 V7L3-R5 VanDerWaalsContact C-N 3.34Å; L3-R5 PolarHBondContact O-N 2.98Å; R5-V7 VanDerWaalsContact C-N 3.31Å; R5-V7 PolarHBondContact O-N 2.76Å
6S43.6Very low59.5Low103 Ų103119.1 Ų119.172%0.7267%0.674SS**  trans-60.997.1167.5-60.20000107.5S4 S8S4-S6 VanDerWaalsContact C-N 3.31Å; S4-S6 PolarHBondContact O-N 2.77Å; S6-S8 PolarHBondContact O-N 2.79Å
7V50.2Low61.8Low133 Ų133112.1 Ų112.181%0.80664%0.635SS**  trans-72.786.9170.3176.60000106.3R5 G9R5-V7 VanDerWaalsContact C-N 3.31Å; R5-V7 PolarHBondContact O-N 2.76Å; V7-G9 PolarHBondContact O-N 3.3Å
8S49.1Very low63.9Low101 Ų101107.1 Ų107.171%0.70661%0.607SS**  trans-62.9101173.2-58.90000108.4S6 Q10S6-S8 PolarHBondContact O-N 2.79Å; S8-Q10 PolarHBondContact O-N 3.33Å
9G46Very low65.7Low76 Ų76101.4 Ų101.478%0.78458%0.575SS**  trans-73.853.2-170.500000115.8V7V7-G9 PolarHBondContact O-N 3.3Å
10Q52.8Low67.3Low162 Ų16297.4 Ų97.476%0.75755%0.553SS**  trans-81.4139.2159.9-75.4179.8-26.800108.9S8 K12S8-Q10 PolarHBondContact O-N 3.33Å; Q10-K12 VanDerWaalsContact C-N 3.3Å; Q10-K12 PolarHBondContact O-N 3.33Å
11P55.1Low68.7Low129 Ų12994.3 Ų94.384%0.83853%0.533SS*.  trans-60.799.7167.125.1-30000107K13P11-K13 PolarHBondContact O-N 2.94Å
12K66.4Low71.1Confident107 Ų10790 Ų9047%0.46551%0.508SS..  trans-59.1126.1176.7-70.8-172.8177.5-169.10106.9Q10 C14 K32 D35Q10-K12 VanDerWaalsContact C-N 3.3Å; Q10-K12 PolarHBondContact O-N 3.33Å; K12-C14 PolarHBondContact O-N 2.81Å; K12-K32 HydrophobicContact CB-CB 4.13Å; K12-K32 HydrophobicContact CD-CB 4.04Å; K12-K32 HydrophobicContact CD-CD 4.48Å; K12-D35 IonicContact NZ-OD1 3.3Å; K12-D35 PolarHBondContact NZ-OD1 3.45Å
13K91Very high73.5Confident115 Ų11590.1 Ų90.150%0.550%0.498SS..  trans-55.4138.5170.5-175.8177.6171.6-176.80108.2P11 V33 E107P11-K13 PolarHBondContact O-N 2.94Å; K13-V33 HydrophobicContact CB-CG2 4.35Å; K13-V33 WeakPolarHBondContact O-CB 3.1Å; K13-V33 WeakPolarHBondContact O-CG2 3.22Å; K13-V33 PolarHBondContact O-N 2.74Å; K13-E107 HydrophobicContact CD-CG 4.33Å; K13-E107 WeakPolarHBondContact CD-OE1 3.42Å; K13-E107 WeakPolarHBondContact CE-OE1 3.03Å; K13-E107 VanDerWaalsContact NZ-CD 3.33Å; K13-E107 IonicContact NZ-OE1 3.66Å; K13-E107 PolarHBondContact NZ-OE1 2.85Å; K13-E107 IonicContact NZ-OE2 2.76Å
14C95.4Very high75.8Confident60 Ų6085 Ų8541%0.40549%0.485SS..EExtended strand (participates in β ladder)trans-106.1151.7174.1-660000110.4K12 A31K12-C14 PolarHBondContact O-N 2.81Å; C14-A31 CarbonylContact C-O 3.57Å; C14-A31 VanDerWaalsContact CA-O 3.22Å; C14-A31 WeakPolarHBondContact CA-O 3.48Å
15V97.3Very high78.4Confident1 Ų186.1 Ų86.11%0.00647%0.474CS..EExtended strand (participates in β ladder)trans-125.4158.7171.5-60.30000109.4I17 A31 V33 V105 D110V15-I17 HydrophobicContact CG2-CD1 4.35Å; V15-I17 HydrophobicContact CG2-CG1 4.21Å; V15-A31 HydrophobicContact CG2-CB 4.08Å; V15-A31 PolarHBondContact N-O 3.14Å; V15-A31 PolarHBondContact O-N 3.37Å; V15-V33 HydrophobicContact CG1-CG2 3.98Å; V15-V105 HydrophobicContact CG2-CG1 3.37Å; V15-D110 HydrophobicContact CB-CB 3.76Å; V15-D110 HydrophobicContact CG1-CB 3.83Å
16N98.3Very high81.1Confident55 Ų5579.8 Ų79.829%0.29446%0.457SS..EExtended strand (participates in β ladder)trans-92125.8176.7-58.6-84000109.6T28 V29 Y30 D110 G111N16-T28 HydrophobicContact CB-CG2 4.13Å; N16-V29 WeakPolarHBondContact CA-O 3.27Å; N16-Y30 WeakPolarHBondContact OD1-CE1 3.47Å; N16-D110 PolarHBondContact N-OD1 3.23Å; N16-D110 PolarHBondContact ND2-OD1 3.23Å; N16-G111 WeakPolarHBondContact O-CA 3.01Å; N16-G111 PolarHBondContact O-N 3.3Å
17I98.6Very high83.7Confident0 Ų078.2 Ų78.20%044%0.437CS..EExtended strand (participates in β ladder)trans-122.9132.1173.6-61.4-177.7000108.1V15 F19 T28 V29 A31 L37 V105 M109 I112 V114V15-I17 HydrophobicContact CG2-CD1 4.35Å; V15-I17 HydrophobicContact CG2-CG1 4.21Å; I17-F19 HydrophobicContact CG2-CD2 4.47Å; I17-F19 HydrophobicContact CG2-CE2 4.02Å; I17-F19 HydrophobicContact CG2-CZ 4.23Å; I17-T28 CarbonylContact O-C 3.54Å; I17-T28 WeakPolarHBondContact O-CA 3.28Å; I17-V29 PolarHBondContact N-O 3.38Å; I17-V29 PolarHBondContact O-N 3.22Å; I17-A31 HydrophobicContact CD1-CB 3.6Å; I17-A31 HydrophobicContact CG1-CB 3.97Å; I17-L37 HydrophobicContact CD1-CD2 3.68Å; I17-V105 HydrophobicContact CD1-CG1 4.32Å; I17-V105 HydrophobicContact CD1-CG2 4.11Å; I17-M109 HydrophobicContact CD1-CB 4.46Å; I17-M109 HydrophobicContact CD1-CE 4.12Å; I17-I112 HydrophobicContact CG1-CG1 4.24Å; I17-I112 HydrophobicContact CG2-CG1 4.16Å; I17-V114 HydrophobicContact CG2-CG2 3.86Å
18T98.7Very high86Confident22 Ų2275.8 Ų75.814%0.13542%0.423CS..EExtended strand (participates in β ladder)trans-104.6118.6176-57.30000110.3N26 K27 T28 I112 V113 V114T18-N26 HydrophobicContact CG2-CB 4.03Å; T18-K27 WeakPolarHBondContact CA-O 3.29Å; T18-T28 PolarHBondContact OG1-OG1 3.43Å; T18-I112 PolarHBondContact N-O 3.46Å; T18-V113 CarbonylContact O-C 3.58Å; T18-V113 WeakPolarHBondContact O-CA 3.15Å; T18-V114 PolarHBondContact O-N 3.44Å
19F98.5Very high88.4Confident0 Ų071.2 Ų71.20%039%0.391CS..EExtended strand (participates in β ladder)trans-84.6129.2168.3-65.3-90.7000109.1I17 W21 N26 K27 V29 V40 V41 V46 I48 L65 V114 V116I17-F19 HydrophobicContact CG2-CD2 4.47Å; I17-F19 HydrophobicContact CG2-CE2 4.02Å; I17-F19 HydrophobicContact CG2-CZ 4.23Å; F19-W21 HydrophobicContact CB-CH2 4.03Å; F19-W21 HydrophobicContact CB-CZ3 3.92Å; F19-W21 VanDerWaalsContact O-CZ3 3.24Å; F19-W21 WeakPolarHBondContact O-CZ3 3.37Å; F19-N26 CarbonylContact O-C 3.57Å; F19-N26 VanDerWaalsContact O-CA 3.26Å; F19-N26 WeakPolarHBondContact O-CA 3.43Å; F19-K27 PolarHBondContact N-O 2.81Å; F19-K27 PolarHBondContact O-N 2.87Å; F19-V29 HydrophobicContact CD2-CG2 4.15Å; F19-V29 HydrophobicContact CE2-CG2 3.69Å; F19-V40 HydrophobicContact CE2-CG1 4.11Å; F19-V40 HydrophobicContact CZ-CG1 4.21Å; F19-V41 HydrophobicContact CD1-CG2 4.3Å; F19-V41 HydrophobicContact CE1-CG2 3.56Å; F19-V41 HydrophobicContact CE2-CG2 4.25Å; F19-V41 HydrophobicContact CZ-CG2 3.53Å; F19-V46 HydrophobicContact CB-CG1 4.06Å; F19-V46 HydrophobicContact CD2-CG1 3.99Å; F19-V46 HydrophobicContact CD2-CG2 4.08Å; F19-V46 HydrophobicContact CE2-CG2 4.19Å; F19-V46 HydrophobicContact CG-CG1 3.95Å; F19-I48 HydrophobicContact CD1-CD1 4.32Å; F19-L65 HydrophobicContact CD1-CD2 4.29Å; F19-L65 HydrophobicContact CE1-CD1 3.95Å; F19-L65 HydrophobicContact CE1-CD2 4.31Å; F19-V114 CarbonylContact C-O 3.53Å; F19-V114 WeakPolarHBondContact CA-O 3.26Å; F19-V116 HydrophobicContact CB-CG2 4.2Å; F19-V116 HydrophobicContact CD1-CG2 4.3Å
20S98.1Very high90.8Very high20 Ų2074.9 Ų74.914%0.1438%0.382CS..EExtended strand (participates in β ladder)trans-122.6123.9-175.1165.50000110.6N26 V114 N115 V116S20-N26 WeakPolarHBondContact CA-OD1 3.44Å; S20-N26 WeakPolarHBondContact CB-OD1 3.44Å; S20-N26 PolarHBondContact OG-OD1 3.02Å; S20-V114 PolarHBondContact N-O 2.88Å; S20-N115 WeakPolarHBondContact CB-OD1 3.48Å; S20-N115 CarbonylContact O-C 3.52Å; S20-N115 WeakPolarHBondContact O-CA 3.48Å; S20-N115 PolarHBondContact OG-OD1 2.92Å; S20-V116 PolarHBondContact O-N 2.84Å
21W96.2Very high93Very high33 Ų3367.2 Ų67.213%0.12535%0.346CS..EExtended strand (participates in β ladder)trans-99.1151.8176.8-68.4-105.9000109.7F19 N23 G24 R25 K27 V46 D47 I48 V116F19-W21 HydrophobicContact CB-CH2 4.03Å; F19-W21 HydrophobicContact CB-CZ3 3.92Å; F19-W21 VanDerWaalsContact O-CZ3 3.24Å; F19-W21 WeakPolarHBondContact O-CZ3 3.37Å; W21-N23 WeakPolarHBondContact CB-OD1 3.45Å; W21-N23 PolarHBondContact O-N 3.39Å; W21-G24 PolarHBondContact O-N 3.11Å; W21-R25 HydrophobicContact CB-CB 4.31Å; W21-R25 HydrophobicContact CD2-CB 4.44Å; W21-R25 HydrophobicContact CD2-CG 4.41Å; W21-R25 HydrophobicContact CE3-CB 4.14Å; W21-R25 HydrophobicContact CE3-CG 3.92Å; W21-R25 VanDerWaalsContact CE3-O 3.28Å; W21-R25 HydrophobicContact CZ3-CG 4.17Å; W21-R25 PolarHBondContact N-O 2.87Å; W21-K27 HydrophobicContact CH2-CB 3.95Å; W21-K27 HydrophobicContact CZ3-CB 3.81Å; W21-V46 HydrophobicContact CH2-CG1 3.59Å; W21-V46 HydrophobicContact CZ2-CG1 3.95Å; W21-D47 WeakPolarHBondContact CZ2-O 3.43Å; W21-I48 HydrophobicContact CZ2-CD1 4.45Å; W21-I48 HydrophobicContact CZ2-CG1 3.64Å; W21-V116 HydrophobicContact CD2-CB 4.42Å; W21-V116 HydrophobicContact CD2-CG2 4.17Å; W21-V116 HydrophobicContact CG-CB 4.19Å; W21-V116 HydrophobicContact CG-CG2 4.46Å; W21-V116 HydrophobicContact CZ2-CG2 4.46Å
22K91.4Very high95Very high149 Ų14965 Ų6565%0.64832%0.323SS*.THydrogen-bonded Turntrans-59.8-22.8178.9-71.1-140.8-162.7159.90114.9G24 E118K22-G24 PolarHBondContact O-N 2.87Å; K22-E118 HydrophobicContact CB-CG 3.78Å; K22-E118 VanDerWaalsContact CD-CD 3.45Å; K22-E118 HydrophobicContact CD-CG 3.41Å; K22-E118 VanDerWaalsContact CD-CG 3.41Å; K22-E118 WeakPolarHBondContact CE-OE2 3.47Å; K22-E118 HydrophobicContact CG-CG 3.56Å; K22-E118 IonicContact NZ-OE2 2.7Å; K22-E118 PolarHBondContact NZ-OE2 3.16Å
23N91.4Very high96.4Very high128 Ų12861.7 Ų61.768%0.68431%0.312SS*.THydrogen-bonded Turntrans-75.71175.167.77.5000113.6W21 R25W21-N23 WeakPolarHBondContact CB-OD1 3.45Å; W21-N23 PolarHBondContact O-N 3.39Å; N23-R25 VanDerWaalsContact C-N 3.34Å; N23-R25 WeakPolarHBondContact OD1-CB 3.35Å; N23-R25 PolarHBondContact OD1-N 2.8Å
24G92.6Very high96.7Very high56 Ų5658.2 Ų58.258%0.57731%0.308SS*.SBendtrans85.5-0.9-179.400000114.6W21 K22W21-G24 PolarHBondContact O-N 3.11Å; K22-G24 PolarHBondContact O-N 2.87Å
25R96Very high96.8Very high128 Ų12856.3 Ų56.348%0.48329%0.294SS..  trans-62.7136.6166.9-179.6-172.3-104.2-163.7-2.9107.8W21 N23 D47W21-R25 HydrophobicContact CB-CB 4.31Å; W21-R25 HydrophobicContact CD2-CB 4.44Å; W21-R25 HydrophobicContact CD2-CG 4.41Å; W21-R25 HydrophobicContact CE3-CB 4.14Å; W21-R25 HydrophobicContact CE3-CG 3.92Å; W21-R25 VanDerWaalsContact CE3-O 3.28Å; W21-R25 HydrophobicContact CZ3-CG 4.17Å; W21-R25 PolarHBondContact N-O 2.87Å; N23-R25 VanDerWaalsContact C-N 3.34Å; N23-R25 WeakPolarHBondContact OD1-CB 3.35Å; N23-R25 PolarHBondContact OD1-N 2.8Å; R25-D47 IonicContact CZ-OD2 3.95Å; R25-D47 IonicContact NH1-OD2 2.9Å; R25-D47 PolarHBondContact NH1-OD2 2.86Å
26N97.5Very high96.8Very high97 Ų9757.9 Ų57.952%0.51930%0.302SS..EExtended strand (participates in β ladder)trans-131145.6171.6-69.9-37.8000109.3T18 F19 S20T18-N26 HydrophobicContact CG2-CB 4.03Å; F19-N26 CarbonylContact O-C 3.57Å; F19-N26 VanDerWaalsContact O-CA 3.26Å; F19-N26 WeakPolarHBondContact O-CA 3.43Å; S20-N26 WeakPolarHBondContact CA-OD1 3.44Å; S20-N26 WeakPolarHBondContact CB-OD1 3.44Å; S20-N26 PolarHBondContact OG-OD1 3.02Å
27K98.1Very high96.8Very high70 Ų7055.2 Ų55.230%0.30429%0.288SS..EExtended strand (participates in β ladder)trans-138113.6172-177.1169.8171.3173.40109.5T18 F19 W21 V29 N44 D45 V46T18-K27 WeakPolarHBondContact CA-O 3.29Å; F19-K27 PolarHBondContact N-O 2.81Å; F19-K27 PolarHBondContact O-N 2.87Å; W21-K27 HydrophobicContact CH2-CB 3.95Å; W21-K27 HydrophobicContact CZ3-CB 3.81Å; K27-V29 HydrophobicContact CD-CG1 4.42Å; K27-V29 HydrophobicContact CG-CG1 4Å; K27-N44 WeakPolarHBondContact CE-O 3.31Å; K27-N44 PolarHBondContact NZ-O 2.8Å; K27-D45 VanDerWaalsContact NZ-C 3.32Å; K27-D45 PolarHBondContact NZ-O 2.95Å; K27-V46 HydrophobicContact CD-CG1 4.41Å; K27-V46 HydrophobicContact CD-CG2 4.3Å
28T98.5Very high96.8Very high82 Ų8255.5 Ų55.550%0.50329%0.29SS..EExtended strand (participates in β ladder)trans-89134.8172.9-50.40000109.9N16 I17 T18N16-T28 HydrophobicContact CB-CG2 4.13Å; I17-T28 CarbonylContact O-C 3.54Å; I17-T28 WeakPolarHBondContact O-CA 3.28Å; T18-T28 PolarHBondContact OG1-OG1 3.43Å
29V98.4Very high96.8Very high6 Ų657.4 Ų57.44%0.03630%0.299CS..EExtended strand (participates in β ladder)trans-135162.6-178-57.70000111.4N16 I17 F19 K27 V40 N44 V46N16-V29 WeakPolarHBondContact CA-O 3.27Å; I17-V29 PolarHBondContact N-O 3.38Å; I17-V29 PolarHBondContact O-N 3.22Å; F19-V29 HydrophobicContact CD2-CG2 4.15Å; F19-V29 HydrophobicContact CE2-CG2 3.69Å; K27-V29 HydrophobicContact CD-CG1 4.42Å; K27-V29 HydrophobicContact CG-CG1 4Å; V29-V40 HydrophobicContact CG2-CG1 3.73Å; V29-N44 HydrophobicContact CB-CB 3.77Å; V29-N44 HydrophobicContact CG1-CB 3.63Å; V29-N44 HydrophobicContact CG2-CB 4.32Å; V29-V46 HydrophobicContact CG1-CG2 3.66Å
30Y97.2Very high96.8Very high153 Ų15357.5 Ų57.560%0.630%0.3SS*.EExtended strand (participates in β ladder)trans-91117.9171.1-66.8-73.6000109.8N16 N44N16-Y30 WeakPolarHBondContact OD1-CE1 3.47Å; Y30-N44 PolarHBondContact O-ND2 3.36Å; Y30-N44 VanDerWaalsContact O-ND2 3.11Å; Y30-N44 PolarHBondContact O-OD1 3.49Å
31A97.7Very high96.8Very high0 Ų056.7 Ų56.70%029%0.294CS..EExtended strand (participates in β ladder)trans-105126.2177.900000109.6C14 V15 I17 V40 V105C14-A31 CarbonylContact C-O 3.57Å; C14-A31 VanDerWaalsContact CA-O 3.22Å; C14-A31 WeakPolarHBondContact CA-O 3.48Å; V15-A31 HydrophobicContact CG2-CB 4.08Å; V15-A31 PolarHBondContact N-O 3.14Å; V15-A31 PolarHBondContact O-N 3.37Å; I17-A31 HydrophobicContact CD1-CB 3.6Å; I17-A31 HydrophobicContact CG1-CB 3.97Å; A31-V40 HydrophobicContact CB-CB 4.42Å; A31-V40 HydrophobicContact CB-CG1 3.76Å; A31-V40 HydrophobicContact CB-CG2 3.67Å; A31-V105 HydrophobicContact CB-CG1 3.89Å; A31-V105 HydrophobicContact CB-CG2 3.86Å
32K97.5Very high96.8Very high83 Ų8359.9 Ų59.936%0.36131%0.313SS..EExtended strand (participates in β ladder)trans-76.9130.2176.6-56.6169.5-158.81290108.4K12 G34 D35 D43 V105K12-K32 HydrophobicContact CB-CB 4.13Å; K12-K32 HydrophobicContact CD-CB 4.04Å; K12-K32 HydrophobicContact CD-CD 4.48Å; K32-G34 PolarHBondContact O-N 3.28Å; K32-D35 WeakPolarHBondContact CB-OD2 3.41Å; K32-D35 WeakPolarHBondContact CD-OD2 3.37Å; K32-D35 IonicContact NZ-OD2 3.58Å; K32-D35 WeakPolarHBondContact O-CB 3.47Å; K32-D35 PolarHBondContact O-N 2.95Å; K32-D35 VanDerWaalsContact O-N 3.1Å; K32-D43 IonicContact NZ-OD2 3.62Å; K32-D43 PolarHBondContact NZ-OD2 2.92Å; K32-V105 WeakPolarHBondContact O-CB 3.42Å
33V96.9Very high97.1Very high38 Ų3857.2 Ų57.223%0.2331%0.306CS..THydrogen-bonded Turntrans-56.5130.5174.81720000109.8K13 V15 V105 E107K13-V33 HydrophobicContact CB-CG2 4.35Å; K13-V33 WeakPolarHBondContact O-CB 3.1Å; K13-V33 WeakPolarHBondContact O-CG2 3.22Å; K13-V33 PolarHBondContact O-N 2.74Å; V15-V33 HydrophobicContact CG1-CG2 3.98Å; V33-V105 HydrophobicContact CG2-CG1 4.42Å; V33-E107 HydrophobicContact CG1-CG 4.48Å; V33-E107 HydrophobicContact CG2-CG 4.23Å
34G96.3Very high97.3Very high41 Ų4153.2 Ų53.242%0.42329%0.285SS..THydrogen-bonded Turntrans92.1-12.5-177.900000115.7K32 V105K32-G34 PolarHBondContact O-N 3.28Å; G34-V105 PolarHBondContact N-O 3.23Å
35D97.7Very high97.5Very high21 Ų2156.9 Ų56.911%0.11229%0.291CS..SBendtrans-74.6154.1168.1-65.71.6000109.1K12 K32 D39 V40 K104 V105K12-D35 IonicContact NZ-OD1 3.3Å; K12-D35 PolarHBondContact NZ-OD1 3.45Å; K32-D35 WeakPolarHBondContact CB-OD2 3.41Å; K32-D35 WeakPolarHBondContact CD-OD2 3.37Å; K32-D35 IonicContact NZ-OD2 3.58Å; K32-D35 WeakPolarHBondContact O-CB 3.47Å; K32-D35 PolarHBondContact O-N 2.95Å; K32-D35 VanDerWaalsContact O-N 3.1Å; D35-D39 HydrophobicContact CB-CB 4.35Å; D35-V40 HydrophobicContact CB-CG2 4.39Å; D35-K104 WeakPolarHBondContact O-CA 3.49Å; D35-V105 WeakPolarHBondContact O-CB 3.27Å; D35-V105 VanDerWaalsContact O-CG2 3.26Å; D35-V105 WeakPolarHBondContact O-CG2 3.34Å; D35-V105 PolarHBondContact O-N 3.38Å
36N98.2Very high97.5Very high33 Ų3351.2 Ų51.218%0.17627%0.27CS..BIsolated β-bridgetrans-87.1161.91726566.3000110.6L38 D39 V40 C101 V103N36-L38 PolarHBondContact O-N 2.96Å; N36-L38 WeakPolarHBondContact OD1-CA 3.43Å; N36-L38 VanDerWaalsContact OD1-CB 3.24Å; N36-L38 WeakPolarHBondContact OD1-CB 3.45Å; N36-L38 PolarHBondContact OD1-N 2.9Å; N36-D39 PolarHBondContact ND2-OD2 2.69Å; N36-D39 PolarHBondContact O-N 3.21Å; N36-D39 VanDerWaalsContact O-N 3.12Å; N36-D39 PolarHBondContact OD1-N 2.68Å; N36-V40 WeakPolarHBondContact O-CG2 3.19Å; N36-V40 PolarHBondContact O-N 2.87Å; N36-C101 WeakPolarHBondContact CB-O 3.5Å; N36-V103 CarbonylContact C-O 3.55Å; N36-V103 WeakPolarHBondContact CA-O 3.26Å
37L98.3Very high97.3Very high0 Ų050.9 Ų50.90%027%0.269CS..Hα-helixtrans-67-20.5-176.2-64.3175.3000113.8I17 V40 V41 L65 F67 G100 V103 V105 M109I17-L37 HydrophobicContact CD1-CD2 3.68Å; L37-V40 HydrophobicContact CD2-CG2 4.46Å; L37-V41 WeakPolarHBondContact O-CB 3.26Å; L37-V41 VanDerWaalsContact O-CG2 3.31Å; L37-V41 WeakPolarHBondContact O-CG2 3.46Å; L37-V41 PolarHBondContact O-N 2.87Å; L37-L65 HydrophobicContact CB-CD1 4.03Å; L37-L65 HydrophobicContact CD1-CD1 3.87Å; L37-F67 HydrophobicContact CD1-CE1 3.9Å; L37-F67 HydrophobicContact CD1-CZ 3.47Å; L37-F67 VanDerWaalsContact CD1-CZ 3.47Å; L37-G100 WeakPolarHBondContact CA-O 3.39Å; L37-G100 WeakPolarHBondContact CB-O 3.23Å; L37-G100 PolarHBondContact N-O 3.24Å; L37-V103 HydrophobicContact CD1-CB 4.01Å; L37-V103 HydrophobicContact CD1-CG1 3.84Å; L37-V103 HydrophobicContact CG-CB 4.33Å; L37-V103 HydrophobicContact CG-CG1 4.24Å; L37-V103 PolarHBondContact N-O 3.46Å; L37-V105 HydrophobicContact CD2-CG2 3.99Å; L37-M109 HydrophobicContact CD1-CE 4.31Å; L37-M109 HydrophobicContact CD2-CE 4.15Å
38L98.3Very high97.1Very high6 Ų648.4 Ų48.43%0.03126%0.258CS..Hα-helixtrans-65.3-51.5168.8170.764000111.1N36 V40 V41 L42 F51 G100 C101N36-L38 PolarHBondContact O-N 2.96Å; N36-L38 WeakPolarHBondContact OD1-CA 3.43Å; N36-L38 VanDerWaalsContact OD1-CB 3.24Å; N36-L38 WeakPolarHBondContact OD1-CB 3.45Å; N36-L38 PolarHBondContact OD1-N 2.9Å; L38-V40 PolarHBondContact O-N 2.95Å; L38-V41 PolarHBondContact O-N 2.82Å; L38-V41 VanDerWaalsContact O-N 3.15Å; L38-L42 HydrophobicContact CD1-CD1 3.85Å; L38-L42 HydrophobicContact CD1-CG 4Å; L38-L42 HydrophobicContact CG-CD1 4.06Å; L38-L42 WeakPolarHBondContact O-CG 3.11Å; L38-L42 PolarHBondContact O-N 3.1Å; L38-F51 HydrophobicContact CB-CE1 4.41Å; L38-F51 HydrophobicContact CD1-CD1 3.75Å; L38-F51 HydrophobicContact CD1-CE1 3.8Å; L38-G100 PolarHBondContact N-O 2.87Å; L38-C101 HydrophobicContact CB-CB 3.89Å; L38-C101 HydrophobicContact CD2-CB 3.95Å
39D98Very high96.8Very high61 Ų6151 Ų5133%0.32627%0.27SS..Hα-helixtrans-58.8-38.9176.2-65.9-27.6000110.8D35 N36 V41 L42 D43D35-D39 HydrophobicContact CB-CB 4.35Å; N36-D39 PolarHBondContact ND2-OD2 2.69Å; N36-D39 PolarHBondContact O-N 3.21Å; N36-D39 VanDerWaalsContact O-N 3.12Å; N36-D39 PolarHBondContact OD1-N 2.68Å; D39-V41 PolarHBondContact O-N 2.91Å; D39-L42 PolarHBondContact O-N 3.29Å; D39-D43 WeakPolarHBondContact O-CB 3.36Å; D39-D43 PolarHBondContact O-N 3.22Å
40V98.3Very high96.4Very high2 Ų253.3 Ų53.31%0.01229%0.294CS..Hα-helixtrans-61.5-44.6176.1174.70000112.3F19 V29 A31 D35 N36 L37 L38 N44 V105F19-V40 HydrophobicContact CE2-CG1 4.11Å; F19-V40 HydrophobicContact CZ-CG1 4.21Å; V29-V40 HydrophobicContact CG2-CG1 3.73Å; A31-V40 HydrophobicContact CB-CB 4.42Å; A31-V40 HydrophobicContact CB-CG1 3.76Å; A31-V40 HydrophobicContact CB-CG2 3.67Å; D35-V40 HydrophobicContact CB-CG2 4.39Å; N36-V40 WeakPolarHBondContact O-CG2 3.19Å; N36-V40 PolarHBondContact O-N 2.87Å; L37-V40 HydrophobicContact CD2-CG2 4.46Å; L38-V40 PolarHBondContact O-N 2.95Å; V40-N44 WeakPolarHBondContact O-CB 3.35Å; V40-N44 PolarHBondContact O-N 2.86Å; V40-N44 PolarHBondContact O-ND2 3.19Å; V40-V105 HydrophobicContact CG2-CG2 3.57Å
41V98.1Very high96.2Very high4 Ų447 Ų472%0.02427%0.27CS..Hα-helixtrans-62.3-46.3178.2159.50000110.6F19 L37 L38 D39 D45 V46 I48 F51F19-V41 HydrophobicContact CD1-CG2 4.3Å; F19-V41 HydrophobicContact CE1-CG2 3.56Å; F19-V41 HydrophobicContact CE2-CG2 4.25Å; F19-V41 HydrophobicContact CZ-CG2 3.53Å; L37-V41 WeakPolarHBondContact O-CB 3.26Å; L37-V41 VanDerWaalsContact O-CG2 3.31Å; L37-V41 WeakPolarHBondContact O-CG2 3.46Å; L37-V41 PolarHBondContact O-N 2.87Å; L38-V41 PolarHBondContact O-N 2.82Å; L38-V41 VanDerWaalsContact O-N 3.15Å; D39-V41 PolarHBondContact O-N 2.91Å; V41-D45 PolarHBondContact O-N 2.8Å; V41-V46 HydrophobicContact CB-CB 4.3Å; V41-V46 HydrophobicContact CG1-CB 4.06Å; V41-V46 HydrophobicContact CG2-CB 4.24Å; V41-V46 PolarHBondContact O-N 3.19Å; V41-I48 HydrophobicContact CG1-CD1 4.29Å; V41-I48 HydrophobicContact CG2-CD1 4.04Å; V41-F51 HydrophobicContact CB-CD1 4.07Å; V41-F51 HydrophobicContact CB-CE1 3.89Å; V41-F51 HydrophobicContact CG1-CD1 3.56Å; V41-F51 HydrophobicContact CG1-CE1 3.91Å; V41-F51 HydrophobicContact CG1-CG 4.19Å; V41-F51 HydrophobicContact CG2-CD1 4.31Å; V41-F51 HydrophobicContact CG2-CE1 3.82Å; V41-F51 HydrophobicContact CG2-CZ 4.12Å
42L96.4Very high96.1Very high99 Ų9947.3 Ų47.352%0.51827%0.274SS..Hα-helixtrans-69.4-47.8-179.2-63.6176.7000112.3L38 D39 N44 D45L38-L42 HydrophobicContact CD1-CD1 3.85Å; L38-L42 HydrophobicContact CD1-CG 4Å; L38-L42 HydrophobicContact CG-CD1 4.06Å; L38-L42 WeakPolarHBondContact O-CG 3.11Å; L38-L42 PolarHBondContact O-N 3.1Å; D39-L42 PolarHBondContact O-N 3.29Å; L42-N44 PolarHBondContact O-N 2.79Å; L42-D45 PolarHBondContact O-N 2.92Å
43D96.9Very high95.9Very high94 Ų9446.9 Ų46.950%0.50329%0.285SS..Hα-helixtrans-63.5-23.6-178.6-88.29.3000113K32 D39K32-D43 IonicContact NZ-OD2 3.62Å; K32-D43 PolarHBondContact NZ-OD2 2.92Å; D39-D43 WeakPolarHBondContact O-CB 3.36Å; D39-D43 PolarHBondContact O-N 3.22Å
44N97.5Very high95.8Very high44 Ų4446.1 Ų46.124%0.23528%0.281CS..THydrogen-bonded Turntrans-111.512.4-177.1-67.9-90.3000113.6K27 V29 Y30 V40 L42 V46K27-N44 WeakPolarHBondContact CE-O 3.31Å; K27-N44 PolarHBondContact NZ-O 2.8Å; V29-N44 HydrophobicContact CB-CB 3.77Å; V29-N44 HydrophobicContact CG1-CB 3.63Å; V29-N44 HydrophobicContact CG2-CB 4.32Å; Y30-N44 PolarHBondContact O-ND2 3.36Å; Y30-N44 VanDerWaalsContact O-ND2 3.11Å; Y30-N44 PolarHBondContact O-OD1 3.49Å; V40-N44 WeakPolarHBondContact O-CB 3.35Å; V40-N44 PolarHBondContact O-N 2.86Å; V40-N44 PolarHBondContact O-ND2 3.19Å; L42-N44 PolarHBondContact O-N 2.79Å; N44-V46 HydrophobicContact CB-CG2 4.1Å; N44-V46 PolarHBondContact O-N 2.88Å
45D94.8Very high95.8Very high133 Ų13352.2 Ų52.271%0.71130%0.299SS*.THydrogen-bonded Turntrans49.943.5-179.1-60.3-57.9000112.2K27 V41 L42 D47K27-D45 VanDerWaalsContact NZ-C 3.32Å; K27-D45 PolarHBondContact NZ-O 2.95Å; V41-D45 PolarHBondContact O-N 2.8Å; L42-D45 PolarHBondContact O-N 2.92Å; D45-D47 PolarHBondContact O-N 3.14Å
46V97.1Very high95.6Very high8 Ų852.4 Ų52.45%0.04831%0.306CS..  trans-73.4109.8177-172.40000107.8F19 W21 K27 V29 V41 N44 I48F19-V46 HydrophobicContact CB-CG1 4.06Å; F19-V46 HydrophobicContact CD2-CG1 3.99Å; F19-V46 HydrophobicContact CD2-CG2 4.08Å; F19-V46 HydrophobicContact CE2-CG2 4.19Å; F19-V46 HydrophobicContact CG-CG1 3.95Å; W21-V46 HydrophobicContact CH2-CG1 3.59Å; W21-V46 HydrophobicContact CZ2-CG1 3.95Å; K27-V46 HydrophobicContact CD-CG1 4.41Å; K27-V46 HydrophobicContact CD-CG2 4.3Å; V29-V46 HydrophobicContact CG1-CG2 3.66Å; V41-V46 HydrophobicContact CB-CB 4.3Å; V41-V46 HydrophobicContact CG1-CB 4.06Å; V41-V46 HydrophobicContact CG2-CB 4.24Å; V41-V46 PolarHBondContact O-N 3.19Å; N44-V46 HydrophobicContact CB-CG2 4.1Å; N44-V46 PolarHBondContact O-N 2.88Å; V46-I48 VanDerWaalsContact C-N 3.34Å; V46-I48 HydrophobicContact CG1-CD1 3.98Å; V46-I48 HydrophobicContact CG1-CG1 3.95Å; V46-I48 PolarHBondContact O-N 3.36Å
47D92.9Very high95.5Very high91 Ų9155.5 Ų55.549%0.48733%0.326SS..  trans-71.782.1-172.4-177.535.7000111.6W21 R25 D45W21-D47 WeakPolarHBondContact CZ2-O 3.43Å; R25-D47 IonicContact CZ-OD2 3.95Å; R25-D47 IonicContact NH1-OD2 2.9Å; R25-D47 PolarHBondContact NH1-OD2 2.86Å; D45-D47 PolarHBondContact O-N 3.14Å
48I94.4Very high95.3Very high17 Ų1756.9 Ų56.99%0.08733%0.333CS..  trans-119.8106.3175.3-51173.6000108.3F19 W21 V41 V46 G50 F51 V116 I120F19-I48 HydrophobicContact CD1-CD1 4.32Å; W21-I48 HydrophobicContact CZ2-CD1 4.45Å; W21-I48 HydrophobicContact CZ2-CG1 3.64Å; V41-I48 HydrophobicContact CG1-CD1 4.29Å; V41-I48 HydrophobicContact CG2-CD1 4.04Å; V46-I48 VanDerWaalsContact C-N 3.34Å; V46-I48 HydrophobicContact CG1-CD1 3.98Å; V46-I48 HydrophobicContact CG1-CG1 3.95Å; V46-I48 PolarHBondContact O-N 3.36Å; I48-G50 PolarHBondContact O-N 2.73Å; I48-F51 HydrophobicContact CB-CB 3.76Å; I48-F51 HydrophobicContact CB-CD2 4.12Å; I48-F51 HydrophobicContact CB-CG 4.13Å; I48-F51 HydrophobicContact CD1-CD2 3.96Å; I48-F51 HydrophobicContact CD1-CE2 4.14Å; I48-F51 HydrophobicContact CD1-CG 4.35Å; I48-F51 HydrophobicContact CG2-CB 3.82Å; I48-F51 HydrophobicContact CG2-CD2 3.7Å; I48-F51 HydrophobicContact CG2-CG 4.12Å; I48-F51 VanDerWaalsContact O-CB 3.23Å; I48-F51 WeakPolarHBondContact O-CB 3.42Å; I48-F51 PolarHBondContact O-N 3.07Å; I48-V116 HydrophobicContact CD1-CG1 4.21Å; I48-V116 HydrophobicContact CD1-CG2 3.8Å; I48-V116 HydrophobicContact CG1-CG1 4.32Å; I48-V116 HydrophobicContact CG1-CG2 4.35Å; I48-V116 HydrophobicContact CG2-CG1 3.72Å; I48-I120 HydrophobicContact CG2-CD1 3.27Å; I48-I120 HydrophobicContact CG2-CG1 4.38Å
49D90.9Very high95.1Very high138 Ų13858.9 Ų58.974%0.73835%0.351SS*.THydrogen-bonded Turntrans-57.6128.5-177.1-71.6-29.9000112.2F51D49-F51 PolarHBondContact O-N 3.39Å
50G90.1Very high94.9Very high54 Ų5456.2 Ų56.256%0.55734%0.337SS*.THydrogen-bonded Turntrans71.55.6177.500000115.4I48 G52 T62I48-G50 PolarHBondContact O-N 2.73Å; G50-G52 PolarHBondContact O-N 2.71Å; G50-T62 VanDerWaalsContact O-CB 3.27Å; G50-T62 WeakPolarHBondContact O-CB 3.36Å; G50-T62 PolarHBondContact O-OG1 3Å
51F94.4Very high94.8Very high19 Ų1956.2 Ų56.28%0.08334%0.337CS..THydrogen-bonded Turntrans-64.5131.6-175.7-165.4-92.2000112.4L38 V41 I48 D49 T62 C63 L65 I120L38-F51 HydrophobicContact CB-CE1 4.41Å; L38-F51 HydrophobicContact CD1-CD1 3.75Å; L38-F51 HydrophobicContact CD1-CE1 3.8Å; V41-F51 HydrophobicContact CB-CD1 4.07Å; V41-F51 HydrophobicContact CB-CE1 3.89Å; V41-F51 HydrophobicContact CG1-CD1 3.56Å; V41-F51 HydrophobicContact CG1-CE1 3.91Å; V41-F51 HydrophobicContact CG1-CG 4.19Å; V41-F51 HydrophobicContact CG2-CD1 4.31Å; V41-F51 HydrophobicContact CG2-CE1 3.82Å; V41-F51 HydrophobicContact CG2-CZ 4.12Å; I48-F51 HydrophobicContact CB-CB 3.76Å; I48-F51 HydrophobicContact CB-CD2 4.12Å; I48-F51 HydrophobicContact CB-CG 4.13Å; I48-F51 HydrophobicContact CD1-CD2 3.96Å; I48-F51 HydrophobicContact CD1-CE2 4.14Å; I48-F51 HydrophobicContact CD1-CG 4.35Å; I48-F51 HydrophobicContact CG2-CB 3.82Å; I48-F51 HydrophobicContact CG2-CD2 3.7Å; I48-F51 HydrophobicContact CG2-CG 4.12Å; I48-F51 VanDerWaalsContact O-CB 3.23Å; I48-F51 WeakPolarHBondContact O-CB 3.42Å; I48-F51 PolarHBondContact O-N 3.07Å; D49-F51 PolarHBondContact O-N 3.39Å; F51-T62 WeakPolarHBondContact CA-O 3.41Å; F51-T62 WeakPolarHBondContact CD2-O 3.23Å; F51-C63 HydrophobicContact CD1-CB 4.43Å; F51-C63 HydrophobicContact CE1-CB 3.88Å; F51-C63 VanDerWaalsContact CE2-CA 3.48Å; F51-C63 HydrophobicContact CE2-CB 4.15Å; F51-C63 HydrophobicContact CZ-CB 3.73Å; F51-L65 HydrophobicContact CE2-CD1 4.34Å; F51-L65 HydrophobicContact CE2-CD2 3.87Å; F51-L65 HydrophobicContact CE2-CG 3.95Å; F51-L65 HydrophobicContact CZ-CD1 3.94Å; F51-L65 HydrophobicContact CZ-CD2 4.28Å; F51-L65 HydrophobicContact CZ-CG 4.03Å; F51-I120 HydrophobicContact CD2-CD1 3.66Å; F51-I120 HydrophobicContact CE2-CD1 4.41Å
52G94.7Very high94.7Very high8 Ų856.4 Ų56.48%0.08234%0.338CS..THydrogen-bonded Turntrans7429.7172.300000116G50 C54 E55 T62G50-G52 PolarHBondContact O-N 2.71Å; G52-C54 VanDerWaalsContact C-N 3.26Å; G52-C54 PolarHBondContact O-N 3.19Å; G52-C54 VanDerWaalsContact O-N 3.09Å; G52-E55 WeakPolarHBondContact O-CA 3.39Å; G52-E55 PolarHBondContact O-N 2.8Å; G52-T62 PolarHBondContact N-O 2.9Å; G52-T62 PolarHBondContact N-OG1 3.49Å
53A94.1Very high94.7Very high73 Ų7351.7 Ų51.760%0.60331%0.314SS*.THydrogen-bonded Turntrans-50.3-33.5-175.700000116T62A53-T62 HydrophobicContact CB-CG2 4.07Å; A53-T62 WeakPolarHBondContact CB-OG1 3.39Å; A53-T62 PolarHBondContact N-OG1 2.8Å
54C95.4Very high94.7Very high22 Ų2247.4 Ų47.415%0.14929%0.291CS..THydrogen-bonded Turntrans-90.85.1176.780.10000114.6G52 G56 T57 A59 C60G52-C54 VanDerWaalsContact C-N 3.26Å; G52-C54 PolarHBondContact O-N 3.19Å; G52-C54 VanDerWaalsContact O-N 3.09Å; C54-G56 VanDerWaalsContact C-N 3.26Å; C54-G56 PolarHBondContact O-N 3.01Å; C54-T57 WeakPolarHBondContact CB-OG1 3.24Å; C54-T57 WeakPolarHBondContact O-CB 3.44Å; C54-T57 WeakPolarHBondContact O-CG2 3.19Å; C54-T57 PolarHBondContact O-N 2.96Å; C54-T57 PolarHBondContact O-OG1 3.17Å; C54-T57 PolarHBondContact SG-N 2.88Å; C54-A59 HydrophobicContact CB-CB 3.98Å; C54-A59 PolarHBondContact SG-N 2.91Å; C54-A59 VanDerWaalsContact SG-N 3.44Å; C54-C60 HydrophobicContact CB-CB 3.82Å; C54-C60 VanDerWaalsContact CB-SG 3.57Å; C54-C60 PolarHBondContact N-SG 3.29Å; C54-C60 VanDerWaalsContact N-SG 3.38Å; C54-C60 PolarHBondContact SG-N 3.28Å; C54-C60 PolarHBondContact SG-SG 3.26Å
55E94.6Very high94.7Very high169 Ų16945.3 Ų45.379%0.7928%0.279SS*.THydrogen-bonded Turntrans58.734.2179.7-54.4-178.5172.200113.7G52G52-E55 WeakPolarHBondContact O-CA 3.39Å; G52-E55 PolarHBondContact O-N 2.8Å
56G95.2Very high94.9Very high25 Ų2540.3 Ų40.326%0.25825%0.252SS..THydrogen-bonded Turntrans80.313.4175.500000115.3C54 L58C54-G56 VanDerWaalsContact C-N 3.26Å; C54-G56 PolarHBondContact O-N 3.01Å; G56-L58 PolarHBondContact O-N 3.38Å
57T95.5Very high95Very high99 Ų9940.1 Ų40.161%0.60725%0.251SS*.SBendtrans-80.812.2179.558.40000114.5C54 A59C54-T57 WeakPolarHBondContact CB-OG1 3.24Å; C54-T57 WeakPolarHBondContact O-CB 3.44Å; C54-T57 WeakPolarHBondContact O-CG2 3.19Å; C54-T57 PolarHBondContact O-N 2.96Å; C54-T57 PolarHBondContact O-OG1 3.17Å; C54-T57 PolarHBondContact SG-N 2.88Å; T57-A59 PolarHBondContact O-N 3.15Å; T57-A59 VanDerWaalsContact O-N 3.15Å
58L94.1Very high95.2Very high28 Ų2837.9 Ų37.915%0.14725%0.245CC..SBendtrans55.726.7-176.2-156.955.4000113.6G56 E82 E83 M86 L99 Q102G56-L58 PolarHBondContact O-N 3.38Å; L58-E82 HydrophobicContact CD2-CB 3.54Å; L58-E82 HydrophobicContact CG-CB 4.38Å; L58-E83 HydrophobicContact CD1-CB 4.18Å; L58-E83 HydrophobicContact CD1-CG 4.5Å; L58-M86 HydrophobicContact CD1-CG 4.45Å; L58-M86 HydrophobicContact CG-CG 4.48Å; L58-M86 WeakPolarHBondContact O-CG 3.33Å; L58-L99 HydrophobicContact CD1-CD1 3.67Å; L58-Q102 HydrophobicContact CD1-CG 3.81Å
59A93.6Very high95.3Very high49 Ų4942.7 Ų42.741%0.40527%0.265SS..SBendtrans-108.112.3179.700000112.8C54 T57 R124C54-A59 HydrophobicContact CB-CB 3.98Å; C54-A59 PolarHBondContact SG-N 2.91Å; C54-A59 VanDerWaalsContact SG-N 3.44Å; T57-A59 PolarHBondContact O-N 3.15Å; T57-A59 VanDerWaalsContact O-N 3.15Å; A59-R124 PolarHBondContact O-NH1 2.8Å; A59-R124 PolarHBondContact O-NH2 3.12Å
60C94.8Very high95.5Very high4 Ų443.6 Ų43.63%0.02727%0.265CS..  trans-152.4163.4171.479.60000113.6C54 T62 D122 R124C54-C60 HydrophobicContact CB-CB 3.82Å; C54-C60 VanDerWaalsContact CB-SG 3.57Å; C54-C60 PolarHBondContact N-SG 3.29Å; C54-C60 VanDerWaalsContact N-SG 3.38Å; C54-C60 PolarHBondContact SG-N 3.28Å; C54-C60 PolarHBondContact SG-SG 3.26Å; C60-T62 PolarHBondContact SG-OG1 3.03Å; C60-D122 WeakPolarHBondContact CA-OD2 3.05Å; C60-D122 HydrophobicContact CB-CB 4.44Å; C60-D122 WeakPolarHBondContact CB-OD2 3.34Å; C60-R124 VanDerWaalsContact CA-NH2 3.32Å
61S94.9Very high95.9Very high2 Ų242.8 Ų42.81%0.01425%0.248CC..SBendtrans-993.7172.562.60000114.3C63 H64 M86 D122S61-C63 PolarHBondContact O-N 2.91Å; S61-C63 VanDerWaalsContact O-N 3.1Å; S61-H64 WeakPolarHBondContact O-CB 3.49Å; S61-H64 PolarHBondContact O-N 3.23Å; S61-M86 VanDerWaalsContact CB-O 3.26Å; S61-M86 WeakPolarHBondContact CB-O 3.31Å; S61-D122 PolarHBondContact N-OD2 3.31Å
62T95.6Very high96Very high8 Ų843.8 Ų43.85%0.04925%0.252CS..THydrogen-bonded Turntrans-73.5-4.8-170.863.70000115.3G50 F51 G52 A53 C60 H64 I120 D122G50-T62 VanDerWaalsContact O-CB 3.27Å; G50-T62 WeakPolarHBondContact O-CB 3.36Å; G50-T62 PolarHBondContact O-OG1 3Å; F51-T62 WeakPolarHBondContact CA-O 3.41Å; F51-T62 WeakPolarHBondContact CD2-O 3.23Å; G52-T62 PolarHBondContact N-O 2.9Å; G52-T62 PolarHBondContact N-OG1 3.49Å; A53-T62 HydrophobicContact CB-CG2 4.07Å; A53-T62 WeakPolarHBondContact CB-OG1 3.39Å; A53-T62 PolarHBondContact N-OG1 2.8Å; C60-T62 PolarHBondContact SG-OG1 3.03Å; T62-H64 VanDerWaalsContact C-N 3.33Å; T62-I120 VanDerWaalsContact CA-CG2 3.41Å; T62-I120 VanDerWaalsContact CB-CG2 3.4Å; T62-I120 HydrophobicContact CG2-CG2 3.97Å; T62-I120 WeakPolarHBondContact O-CG2 3.44Å; T62-D122 HydrophobicContact CG2-CB 3.88Å
63C96.9Very high96Very high1 Ų148 Ų481%0.00727%0.273CS..THydrogen-bonded Turntrans-97.117.1170.2580000112.5F51 S61 L65 G100 C101F51-C63 HydrophobicContact CD1-CB 4.43Å; F51-C63 HydrophobicContact CE1-CB 3.88Å; F51-C63 VanDerWaalsContact CE2-CA 3.48Å; F51-C63 HydrophobicContact CE2-CB 4.15Å; F51-C63 HydrophobicContact CZ-CB 3.73Å; S61-C63 PolarHBondContact O-N 2.91Å; S61-C63 VanDerWaalsContact O-N 3.1Å; C63-L65 PolarHBondContact O-N 3.12Å; C63-G100 PolarHBondContact O-N 3.03Å; C63-C101 PolarHBondContact SG-SG 2.69Å
64H97.2Very high96Very high4 Ų448.9 Ų48.92%0.01927%0.267CS..EExtended strand (participates in β ladder)trans-58128.9178.2175-145.8000111.8S61 T62 A90 Y91 G92 S97 L99 P117S61-H64 WeakPolarHBondContact O-CB 3.49Å; S61-H64 PolarHBondContact O-N 3.23Å; T62-H64 VanDerWaalsContact C-N 3.33Å; H64-A90 HydrophobicContact CB-CB 4.03Å; H64-Y91 PolarHBondContact CE1-O 3.06Å; H64-Y91 PolarHBondContact ND1-O 3.43Å; H64-Y91 VanDerWaalsContact ND1-O 3.07Å; H64-G92 PolarHBondContact CE1-O 2.98Å; H64-S97 WeakPolarHBondContact NE2-CB 3.2Å; H64-S97 PolarHBondContact NE2-OG 3.28Å; H64-L99 HydrophobicContact CB-CD2 4.26Å; H64-P117 HydrophobicContact CB-CG 4.36Å; H64-P117 WeakPolarHBondContact ND1-CG 3.4Å; H64-P117 WeakPolarHBondContact O-CD 3.24Å; H64-P117 WeakPolarHBondContact O-CG 3.49Å
65L98.2Very high96Very high0 Ų049 Ų490%027%0.267CS..EExtended strand (participates in β ladder)trans-135.9151.6176.9-69.6173.2000109.9F19 L37 F51 C63 F67 S97 R98 V114 V116F19-L65 HydrophobicContact CD1-CD2 4.29Å; F19-L65 HydrophobicContact CE1-CD1 3.95Å; F19-L65 HydrophobicContact CE1-CD2 4.31Å; L37-L65 HydrophobicContact CB-CD1 4.03Å; L37-L65 HydrophobicContact CD1-CD1 3.87Å; F51-L65 HydrophobicContact CE2-CD1 4.34Å; F51-L65 HydrophobicContact CE2-CD2 3.87Å; F51-L65 HydrophobicContact CE2-CG 3.95Å; F51-L65 HydrophobicContact CZ-CD1 3.94Å; F51-L65 HydrophobicContact CZ-CD2 4.28Å; F51-L65 HydrophobicContact CZ-CG 4.03Å; C63-L65 PolarHBondContact O-N 3.12Å; L65-F67 HydrophobicContact CB-CE2 4.06Å; L65-F67 HydrophobicContact CB-CZ 4.48Å; L65-S97 WeakPolarHBondContact O-CA 3.45Å; L65-R98 PolarHBondContact N-O 2.92Å; L65-R98 PolarHBondContact O-N 2.79Å; L65-V114 HydrophobicContact CB-CG1 3.63Å; L65-V114 HydrophobicContact CD1-CG1 3.99Å; L65-V114 HydrophobicContact CD2-CG1 4.08Å; L65-V114 HydrophobicContact CG-CG1 4.1Å; L65-V116 HydrophobicContact CD2-CG2 4.2Å
66I98.3Very high96Very high28 Ų2848 Ų4814%0.14426%0.256CS..EExtended strand (participates in β ladder)trans-119.6127.1-176.2-59162.7000109.7T94 N115 P117I66-T94 HydrophobicContact CD1-CG2 3.98Å; I66-T94 HydrophobicContact CG1-CG2 4.32Å; I66-T94 HydrophobicContact CG2-CG2 4.26Å; I66-N115 HydrophobicContact CB-CB 4.2Å; I66-N115 PolarHBondContact N-O 2.87Å; I66-N115 PolarHBondContact O-N 3.14Å; I66-P117 HydrophobicContact CD1-CG 4.2Å; I66-P117 HydrophobicContact CG1-CG 4.47Å
67F98.5Very high96Very high3 Ų348.5 Ų48.51%0.01325%0.252CS..EExtended strand (participates in β ladder)trans-102.1153-174.7-64.2-102000111L37 L65 F72 L75 T96 R98 V103 M109 I112 V114L37-F67 HydrophobicContact CD1-CE1 3.9Å; L37-F67 HydrophobicContact CD1-CZ 3.47Å; L37-F67 VanDerWaalsContact CD1-CZ 3.47Å; L65-F67 HydrophobicContact CB-CE2 4.06Å; L65-F67 HydrophobicContact CB-CZ 4.48Å; F67-F72 HydrophobicContact CB-CB 3.94Å; F67-F72 HydrophobicContact CB-CD2 4.41Å; F67-L75 HydrophobicContact CD1-CD1 4.4Å; F67-L75 HydrophobicContact CD1-CD2 4.25Å; F67-L75 HydrophobicContact CD2-CD1 4.37Å; F67-L75 HydrophobicContact CE1-CD1 4.41Å; F67-L75 HydrophobicContact CE1-CD2 4.05Å; F67-L75 HydrophobicContact CE2-CD1 4.44Å; F67-L75 HydrophobicContact CG-CD1 4.37Å; F67-L75 HydrophobicContact CZ-CD1 4.43Å; F67-T96 WeakPolarHBondContact CD2-O 3.33Å; F67-T96 PolarHBondContact N-O 3.35Å; F67-T96 VanDerWaalsContact O-CB 3.23Å; F67-T96 WeakPolarHBondContact O-CB 3.17Å; F67-T96 PolarHBondContact O-OG1 3.38Å; F67-R98 HydrophobicContact CD2-CB 4.39Å; F67-R98 HydrophobicContact CD2-CG 4.33Å; F67-R98 HydrophobicContact CE2-CB 3.81Å; F67-R98 HydrophobicContact CE2-CG 4.14Å; F67-V103 HydrophobicContact CE1-CG1 4.49Å; F67-V103 HydrophobicContact CZ-CG1 4.19Å; F67-V103 HydrophobicContact CZ-CG2 4.28Å; F67-M109 HydrophobicContact CE1-CE 4.22Å; F67-I112 HydrophobicContact CD1-CD1 4.44Å; F67-I112 HydrophobicContact CE1-CD1 4.39Å; F67-V114 HydrophobicContact CD1-CG1 4.43Å; F67-V114 HydrophobicContact CD1-CG2 4.12Å; F67-V114 HydrophobicContact CE1-CG1 4.14Å; F67-V114 HydrophobicContact CE1-CG2 3.85Å; F67-V114 HydrophobicContact CE2-CG1 4.35Å; F67-V114 HydrophobicContact CZ-CG1 4.1Å
68A97.8Very high96Very high44 Ų4448.7 Ų48.736%0.36426%0.255SS..  trans-62.7151.3162.800000109.3E70 D71 F72A68-E70 VanDerWaalsContact C-N 3.3Å; A68-E70 PolarHBondContact O-N 3.07Å; A68-D71 PolarHBondContact O-N 2.92Å; A68-D71 VanDerWaalsContact O-N 3.14Å; A68-F72 WeakPolarHBondContact O-CB 3.33Å; A68-F72 PolarHBondContact O-N 3.45Å
69K96.9Very high96.2Very high119 Ų11950.6 Ų50.652%0.51727%0.265SS..Hα-helixtrans-57.7-43-173.6-178.354.9178.41580112.7F72 D73 T96K69-F72 PolarHBondContact O-N 3.1Å; K69-D73 WeakPolarHBondContact CE-OD1 3.49Å; K69-D73 VanDerWaalsContact CE-OD2 3.27Å; K69-D73 WeakPolarHBondContact CE-OD2 3.48Å; K69-D73 IonicContact NZ-OD1 2.81Å; K69-D73 PolarHBondContact NZ-OD1 2.79Å; K69-D73 IonicContact NZ-OD2 2.79Å; K69-D73 PolarHBondContact NZ-OD2 2.82Å; K69-D73 VanDerWaalsContact O-CG 3.27Å; K69-D73 PolarHBondContact O-N 3.22Å; K69-T96 HydrophobicContact CD-CG2 3.91Å
70E95.7Very high96.4Very high157 Ų15751.2 Ų51.273%0.73426%0.264SS*.Hα-helixtrans-64.4-40.7178.9-62.3176.2-17800111.9A68 N74A68-E70 VanDerWaalsContact C-N 3.3Å; A68-E70 PolarHBondContact O-N 3.07Å; E70-N74 PolarHBondContact O-N 3.3Å; E70-N74 PolarHBondContact O-ND2 3.27Å
71D97Very high96.5Very high36 Ų3659.1 Ų59.119%0.19330%0.301CS..Hα-helixtrans-71.2-38.2177.9-59.3-35.2000111.7A68 N74 L75 I112A68-D71 PolarHBondContact O-N 2.92Å; A68-D71 VanDerWaalsContact O-N 3.14Å; D71-N74 PolarHBondContact O-N 3.05Å; D71-L75 PolarHBondContact O-N 2.96Å; D71-I112 HydrophobicContact CB-CG2 4.28Å; D71-I112 VanDerWaalsContact OD1-CG2 3.28Å; D71-I112 WeakPolarHBondContact OD1-CG2 3.5Å
72F97.6Very high96.6Very high40 Ų4065.5 Ų65.518%0.17533%0.33CS..Hα-helixtrans-60.5-44.7176.5-178.2-93.1000111.8F67 A68 K69 N74 L75 D95 T96 R98F67-F72 HydrophobicContact CB-CB 3.94Å; F67-F72 HydrophobicContact CB-CD2 4.41Å; A68-F72 WeakPolarHBondContact O-CB 3.33Å; A68-F72 PolarHBondContact O-N 3.45Å; K69-F72 PolarHBondContact O-N 3.1Å; F72-N74 PolarHBondContact O-N 2.81Å; F72-L75 HydrophobicContact CD2-CD1 4.04Å; F72-L75 WeakPolarHBondContact O-CB 3.47Å; F72-L75 WeakPolarHBondContact O-CG 3.45Å; F72-L75 PolarHBondContact O-N 3.18Å; F72-L75 VanDerWaalsContact O-N 3.14Å; F72-D95 WeakPolarHBondContact CZ-O 3.37Å; F72-T96 HydrophobicContact CB-CG2 3.87Å; F72-T96 HydrophobicContact CD1-CG2 4.2Å; F72-T96 VanDerWaalsContact CD2-CA 3.43Å; F72-T96 HydrophobicContact CD2-CG2 4.27Å; F72-T96 WeakPolarHBondContact CD2-O 3.31Å; F72-T96 HydrophobicContact CG-CG2 3.86Å; F72-R98 HydrophobicContact CD2-CG 4.15Å; F72-R98 HydrophobicContact CE2-CG 3.74Å
73D94.2Very high96.7Very high97 Ų9765.2 Ų65.252%0.51933%0.328SS..Hα-helixtrans-67.9-18.2-179.8-67.8-19.9000112.2K69K69-D73 WeakPolarHBondContact CE-OD1 3.49Å; K69-D73 VanDerWaalsContact CE-OD2 3.27Å; K69-D73 WeakPolarHBondContact CE-OD2 3.48Å; K69-D73 IonicContact NZ-OD1 2.81Å; K69-D73 PolarHBondContact NZ-OD1 2.79Å; K69-D73 IonicContact NZ-OD2 2.79Å; K69-D73 PolarHBondContact NZ-OD2 2.82Å; K69-D73 VanDerWaalsContact O-CG 3.27Å; K69-D73 PolarHBondContact O-N 3.22Å
74N93.1Very high96.7Very high91 Ų9168.3 Ų68.349%0.48734%0.343SS..THydrogen-bonded Turntrans-94.50.4176-70.7-41.1000114E70 D71 F72 R76E70-N74 PolarHBondContact O-N 3.3Å; E70-N74 PolarHBondContact O-ND2 3.27Å; D71-N74 PolarHBondContact O-N 3.05Å; F72-N74 PolarHBondContact O-N 2.81Å; N74-R76 PolarHBondContact O-N 3.44Å
75L95.7Very high96.6Very high25 Ų2572.8 Ų72.813%0.13137%0.366CS..  trans-65.9129.2175.5-62.4-177.9000110.5F67 D71 F72 R98 V103 M109F67-L75 HydrophobicContact CD1-CD1 4.4Å; F67-L75 HydrophobicContact CD1-CD2 4.25Å; F67-L75 HydrophobicContact CD2-CD1 4.37Å; F67-L75 HydrophobicContact CE1-CD1 4.41Å; F67-L75 HydrophobicContact CE1-CD2 4.05Å; F67-L75 HydrophobicContact CE2-CD1 4.44Å; F67-L75 HydrophobicContact CG-CD1 4.37Å; F67-L75 HydrophobicContact CZ-CD1 4.43Å; D71-L75 PolarHBondContact O-N 2.96Å; F72-L75 HydrophobicContact CD2-CD1 4.04Å; F72-L75 WeakPolarHBondContact O-CB 3.47Å; F72-L75 WeakPolarHBondContact O-CG 3.45Å; F72-L75 PolarHBondContact O-N 3.18Å; F72-L75 VanDerWaalsContact O-N 3.14Å; L75-R98 HydrophobicContact CD1-CG 3.68Å; L75-V103 HydrophobicContact CD1-CG1 4.49Å; L75-V103 HydrophobicContact CD1-CG2 4.32Å; L75-V103 HydrophobicContact CD2-CG1 3.8Å; L75-M109 HydrophobicContact CD2-CE 4.31Å; L75-M109 HydrophobicContact CD2-SD 4.43Å
76R95.1Very high96.5Very high148 Ų14874.1 Ų74.156%0.55837%0.373SS*.  trans-83.6-29.6-175.6-62.2-177.1-175.9-172.80.9113.3N74 D108N74-R76 PolarHBondContact O-N 3.44Å; R76-D108 IonicContact CZ-OD2 2.74Å; R76-D108 IonicContact NE-OD2 3.58Å; R76-D108 IonicContact NH2-OD2 3.97Å; R76-D108 PolarHBondContact NH2-OD2 3.3Å
77D95.6Very high96.4Very high36 Ų3672.9 Ų72.919%0.19337%0.367CS..SBendtrans-82.5124.1178.7-58.4-76.4000109.4R98 Q102 K104D77-R98 PolarHBondContact O-NH1 3.16Å; D77-R98 PolarHBondContact O-NH2 3.45Å; D77-Q102 WeakPolarHBondContact CB-O 3.5Å; D77-K104 IonicContact OD1-NZ 3.46Å; D77-K104 VanDerWaalsContact OD2-CB 3.31Å; D77-K104 WeakPolarHBondContact OD2-CB 3.34Å; D77-K104 PolarHBondContact OD2-N 3.09Å
78P95.5Very high96.2Very high102 Ų10277.4 Ų77.466%0.66239%0.391SS*.PPolyproline II helixtrans-66.8151.5178.929.8-35.2000110.8T80 R98P78-T80 PolarHBondContact O-N 3.15Å; P78-R98 PolarHBondContact O-NH2 3.46Å; P78-R98 VanDerWaalsContact O-NH2 3.1Å
79L97.4Very high95.9Very high69 Ų6978.4 Ų78.436%0.36139%0.39SS..PPolyproline II helixtrans-72.9119.7168178.756.4000108.8E83 Q84 L87L79-E83 HydrophobicContact CD1-CB 3.8Å; L79-E83 HydrophobicContact CD1-CG 3.55Å; L79-E83 WeakPolarHBondContact CD1-OE2 3.33Å; L79-Q84 VanDerWaalsContact CD2-OE1 3.27Å; L79-L87 HydrophobicContact CD1-CD1 3.77Å
80T98Very high95.8Very high61 Ų6173.3 Ų73.337%0.37437%0.37SS..PPolyproline II helixtrans-88.6159.7178.568.30000111P78 E82 E83 Q84P78-T80 PolarHBondContact O-N 3.15Å; T80-E82 VanDerWaalsContact C-N 3.31Å; T80-E82 PolarHBondContact O-N 3.27Å; T80-E83 PolarHBondContact O-N 2.9Å; T80-E83 VanDerWaalsContact OG1-CB 3.31Å; T80-E83 WeakPolarHBondContact OG1-CB 3.5Å; T80-E83 PolarHBondContact OG1-N 3.08Å; T80-Q84 PolarHBondContact O-N 2.85Å
81E97.8Very high95.5Very high171 Ų17171.7 Ų71.780%0.79936%0.358SS*.Hα-helixtrans-60.3-42174.2-66.4-178.8175.900111.3E83 Q84 D85E81-E83 VanDerWaalsContact C-N 3.33Å; E81-E83 PolarHBondContact O-N 3.19Å; E81-Q84 WeakPolarHBondContact O-CB 3.19Å; E81-Q84 PolarHBondContact O-N 3.34Å; E81-Q84 VanDerWaalsContact O-N 3.16Å; E81-D85 PolarHBondContact O-N 3.18Å
82E96.9Very high95.3Very high136 Ų13671.8 Ų71.864%0.63637%0.368SS*.Hα-helixtrans-62.7-38176.2-65.1178.2-173.200112.5L58 T80 M86L58-E82 HydrophobicContact CD2-CB 3.54Å; L58-E82 HydrophobicContact CG-CB 4.38Å; T80-E82 VanDerWaalsContact C-N 3.31Å; T80-E82 PolarHBondContact O-N 3.27Å; E82-M86 WeakPolarHBondContact O-CG 3.48Å; E82-M86 PolarHBondContact O-N 3.03Å
83E97.7Very high95.2Very high1 Ų173.3 Ų73.31%0.00538%0.377CS..Hα-helixtrans-66.7-41.8173.8-176.9-173.2174.200111.1L58 L79 T80 E81 M86 L87 R98 L99 Q102L58-E83 HydrophobicContact CD1-CB 4.18Å; L58-E83 HydrophobicContact CD1-CG 4.5Å; L79-E83 HydrophobicContact CD1-CB 3.8Å; L79-E83 HydrophobicContact CD1-CG 3.55Å; L79-E83 WeakPolarHBondContact CD1-OE2 3.33Å; T80-E83 PolarHBondContact O-N 2.9Å; T80-E83 VanDerWaalsContact OG1-CB 3.31Å; T80-E83 WeakPolarHBondContact OG1-CB 3.5Å; T80-E83 PolarHBondContact OG1-N 3.08Å; E81-E83 VanDerWaalsContact C-N 3.33Å; E81-E83 PolarHBondContact O-N 3.19Å; E83-M86 PolarHBondContact O-N 3.39Å; E83-L87 HydrophobicContact CG-CD1 4.04Å; E83-L87 HydrophobicContact CG-CG 4.4Å; E83-L87 WeakPolarHBondContact O-CB 3.23Å; E83-L87 WeakPolarHBondContact O-CG 3.38Å; E83-L87 PolarHBondContact O-N 2.82Å; E83-R98 IonicContact OE1-CZ 3.96Å; E83-R98 IonicContact OE1-NE 3.47Å; E83-R98 PolarHBondContact OE1-NE 3.24Å; E83-R98 IonicContact OE1-NH2 2.71Å; E83-R98 IonicContact OE2-CZ 2.87Å; E83-R98 IonicContact OE2-NE 3.79Å; E83-R98 PolarHBondContact OE2-NE 3.28Å; E83-R98 IonicContact OE2-NH2 2.69Å; E83-R98 PolarHBondContact OE2-NH2 3.26Å; E83-L99 HydrophobicContact CG-CB 4.07Å; E83-L99 HydrophobicContact CG-CD1 3.97Å; E83-L99 HydrophobicContact CG-CG 3.87Å; E83-L99 PolarHBondContact OE1-N 2.84Å; E83-Q102 HydrophobicContact CG-CG 4.26Å
84Q96.9Very high95.3Very high67 Ų6771.1 Ų71.131%0.31337%0.368SS..Hα-helixtrans-61-45.6176.8-174.664.564.400111.6L79 T80 E81 M86 L87 D88L79-Q84 VanDerWaalsContact CD2-OE1 3.27Å; T80-Q84 PolarHBondContact O-N 2.85Å; E81-Q84 WeakPolarHBondContact O-CB 3.19Å; E81-Q84 PolarHBondContact O-N 3.34Å; E81-Q84 VanDerWaalsContact O-N 3.16Å; Q84-M86 PolarHBondContact O-N 2.78Å; Q84-L87 PolarHBondContact O-N 2.94Å; Q84-D88 PolarHBondContact NE2-OD1 3.45Å; Q84-D88 PolarHBondContact O-N 3.33Å
85D95.8Very high95.4Very high97 Ų9774.2 Ų74.252%0.51938%0.384SS..Hα-helixtrans-56.9-37.2177.1-74.1-17.5000111.8E81E81-D85 PolarHBondContact O-N 3.18Å
86M94.8Very high95.6Very high29 Ų2974.1 Ų74.114%0.14339%0.385CS..Hα-helixtrans-76.8-38.4176.1-64.9-5793.600112L58 S61 E82 E83 Q84 D88 L89 L99 R124L58-M86 HydrophobicContact CD1-CG 4.45Å; L58-M86 HydrophobicContact CG-CG 4.48Å; L58-M86 WeakPolarHBondContact O-CG 3.33Å; S61-M86 VanDerWaalsContact CB-O 3.26Å; S61-M86 WeakPolarHBondContact CB-O 3.31Å; E82-M86 WeakPolarHBondContact O-CG 3.48Å; E82-M86 PolarHBondContact O-N 3.03Å; E83-M86 PolarHBondContact O-N 3.39Å; Q84-M86 PolarHBondContact O-N 2.78Å; M86-D88 VanDerWaalsContact C-N 3.26Å; M86-D88 PolarHBondContact O-N 3.27Å; M86-L89 HydrophobicContact CE-CD1 4.34Å; M86-L89 WeakPolarHBondContact O-CB 3.43Å; M86-L89 PolarHBondContact O-N 3.08Å; M86-L89 VanDerWaalsContact O-N 3.09Å; M86-L99 HydrophobicContact CB-CD1 3.74Å; M86-R124 PolarHBondContact SD-NH2 3.47Å
87L95.9Very high95.7Very high1 Ų167.2 Ų67.21%0.00536%0.359CS..Hα-helixtrans-63.2-31.7176.3-81.1171.7000112.7L79 E83 Q84 L89 A90 L93 L99L79-L87 HydrophobicContact CD1-CD1 3.77Å; E83-L87 HydrophobicContact CG-CD1 4.04Å; E83-L87 HydrophobicContact CG-CG 4.4Å; E83-L87 WeakPolarHBondContact O-CB 3.23Å; E83-L87 WeakPolarHBondContact O-CG 3.38Å; E83-L87 PolarHBondContact O-N 2.82Å; Q84-L87 PolarHBondContact O-N 2.94Å; L87-L89 PolarHBondContact O-N 2.68Å; L87-L89 VanDerWaalsContact O-N 3.14Å; L87-A90 HydrophobicContact CD2-CB 4.42Å; L87-A90 WeakPolarHBondContact O-CA 3.13Å; L87-A90 WeakPolarHBondContact O-CB 3.43Å; L87-A90 PolarHBondContact O-N 3.07Å; L87-L93 HydrophobicContact CB-CD1 3.93Å; L87-L93 HydrophobicContact CD2-CD1 4.34Å; L87-L99 HydrophobicContact CD2-CD2 3.56Å; L87-L99 HydrophobicContact CD2-CG 3.91Å; L87-L99 HydrophobicContact CG-CD2 4.06Å; L87-L99 HydrophobicContact CG-CG 3.95Å
88D94.9Very high95.8Very high98 Ų9865.9 Ų65.952%0.52435%0.351SS..THydrogen-bonded Turntrans-61.3-21174.4-72.8-1.6000112.6Q84 M86Q84-D88 PolarHBondContact NE2-OD1 3.45Å; Q84-D88 PolarHBondContact O-N 3.33Å; M86-D88 VanDerWaalsContact C-N 3.26Å; M86-D88 PolarHBondContact O-N 3.27Å
89L92.5Very high96Very high66 Ų6661 Ų6135%0.34632%0.32SS..THydrogen-bonded Turntrans-92.2-3.1173.8-52.9178000113M86 L87M86-L89 HydrophobicContact CE-CD1 4.34Å; M86-L89 WeakPolarHBondContact O-CB 3.43Å; M86-L89 PolarHBondContact O-N 3.08Å; M86-L89 VanDerWaalsContact O-N 3.09Å; L87-L89 PolarHBondContact O-N 2.68Å; L87-L89 VanDerWaalsContact O-N 3.14Å
90A93.3Very high96Very high12 Ų1257.7 Ų57.710%0.09930%0.302CS..BIsolated β-bridgetrans-80.7135.1-175.300000111.7H64 L87 G92H64-A90 HydrophobicContact CB-CB 4.03Å; L87-A90 HydrophobicContact CD2-CB 4.42Å; L87-A90 WeakPolarHBondContact O-CA 3.13Å; L87-A90 WeakPolarHBondContact O-CB 3.43Å; L87-A90 PolarHBondContact O-N 3.07Å; A90-G92 PolarHBondContact O-N 2.87Å
91Y90.8Very high96Very high122 Ų12255.3 Ų55.348%0.47829%0.288SS..THydrogen-bonded Turntrans-65.4134169.7-177.4-91000110.8H64 E118H64-Y91 PolarHBondContact CE1-O 3.06Å; H64-Y91 PolarHBondContact ND1-O 3.43Å; H64-Y91 VanDerWaalsContact ND1-O 3.07Å; Y91-E118 HydrophobicContact CE1-CB 4.18Å
92G91.5Very high96Very high38 Ų3849.7 Ų49.739%0.39226%0.262SS..THydrogen-bonded Turntrans70.431.1176.300000114.2H64 A90 T94H64-G92 PolarHBondContact CE1-O 2.98Å; A90-G92 PolarHBondContact O-N 2.87Å; G92-T94 WeakPolarHBondContact O-CG2 3.37Å
93L94.9Very high96.1Very high72 Ų7243.3 Ų43.338%0.37723%0.232SC..  trans-50.8139.2174.9-178.263.1000112.1L87L87-L93 HydrophobicContact CB-CD1 3.93Å; L87-L93 HydrophobicContact CD2-CD1 4.34Å
94T96.6Very high96.1Very high52 Ų5248.6 Ų48.632%0.31926%0.255SS..  trans-139.3168178.671.10000110.5I66 G92 T96 S97I66-T94 HydrophobicContact CD1-CG2 3.98Å; I66-T94 HydrophobicContact CG1-CG2 4.32Å; I66-T94 HydrophobicContact CG2-CG2 4.26Å; G92-T94 WeakPolarHBondContact O-CG2 3.37Å; T94-T96 PolarHBondContact O-N 2.7Å; T94-T96 VanDerWaalsContact O-N 3.15Å; T94-T96 PolarHBondContact OG1-N 3.22Å; T94-S97 PolarHBondContact N-OG 3.23Å; T94-S97 VanDerWaalsContact O-CB 3.23Å; T94-S97 WeakPolarHBondContact O-CB 3.42Å; T94-S97 PolarHBondContact O-N 2.85Å; T94-S97 PolarHBondContact O-OG 2.9Å; T94-S97 PolarHBondContact OG1-N 2.93Å; T94-S97 PolarHBondContact OG1-OG 3.07Å
95D96.7Very high96.1Very high156 Ų15645.5 Ų45.583%0.83424%0.241SC*.THydrogen-bonded Turntrans-64.9-14.7175.3-61.1-21.2000113.7F72F72-D95 WeakPolarHBondContact CZ-O 3.37Å
96T98.1Very high96.1Very high23 Ų2341.2 Ų41.214%0.14122%0.218CC..THydrogen-bonded Turntrans-115.122.7178.359.50000112.7F67 K69 F72 T94F67-T96 WeakPolarHBondContact CD2-O 3.33Å; F67-T96 PolarHBondContact N-O 3.35Å; F67-T96 VanDerWaalsContact O-CB 3.23Å; F67-T96 WeakPolarHBondContact O-CB 3.17Å; F67-T96 PolarHBondContact O-OG1 3.38Å; K69-T96 HydrophobicContact CD-CG2 3.91Å; F72-T96 HydrophobicContact CB-CG2 3.87Å; F72-T96 HydrophobicContact CD1-CG2 4.2Å; F72-T96 VanDerWaalsContact CD2-CA 3.43Å; F72-T96 HydrophobicContact CD2-CG2 4.27Å; F72-T96 WeakPolarHBondContact CD2-O 3.31Å; F72-T96 HydrophobicContact CG-CG2 3.86Å; T94-T96 PolarHBondContact O-N 2.7Å; T94-T96 VanDerWaalsContact O-N 3.15Å; T94-T96 PolarHBondContact OG1-N 3.22Å
97S98.1Very high96.1Very high3 Ų344.2 Ų44.22%0.02123%0.231CC..EExtended strand (participates in β ladder)trans-80.3139.4176.2-73.10000111.9H64 L65 T94H64-S97 WeakPolarHBondContact NE2-CB 3.2Å; H64-S97 PolarHBondContact NE2-OG 3.28Å; L65-S97 WeakPolarHBondContact O-CA 3.45Å; T94-S97 PolarHBondContact N-OG 3.23Å; T94-S97 VanDerWaalsContact O-CB 3.23Å; T94-S97 WeakPolarHBondContact O-CB 3.42Å; T94-S97 PolarHBondContact O-N 2.85Å; T94-S97 PolarHBondContact O-OG 2.9Å; T94-S97 PolarHBondContact OG1-N 2.93Å; T94-S97 PolarHBondContact OG1-OG 3.07Å
98R98.5Very high96.1Very high7 Ų748.7 Ų48.73%0.02626%0.255CS..EExtended strand (participates in β ladder)trans-140.4158.8168.9-61.7-65.4-60.7-87.92.8111L65 F67 F72 L75 D77 P78 E83 V103L65-R98 PolarHBondContact N-O 2.92Å; L65-R98 PolarHBondContact O-N 2.79Å; F67-R98 HydrophobicContact CD2-CB 4.39Å; F67-R98 HydrophobicContact CD2-CG 4.33Å; F67-R98 HydrophobicContact CE2-CB 3.81Å; F67-R98 HydrophobicContact CE2-CG 4.14Å; F72-R98 HydrophobicContact CD2-CG 4.15Å; F72-R98 HydrophobicContact CE2-CG 3.74Å; L75-R98 HydrophobicContact CD1-CG 3.68Å; D77-R98 PolarHBondContact O-NH1 3.16Å; D77-R98 PolarHBondContact O-NH2 3.45Å; P78-R98 PolarHBondContact O-NH2 3.46Å; P78-R98 VanDerWaalsContact O-NH2 3.1Å; E83-R98 IonicContact OE1-CZ 3.96Å; E83-R98 IonicContact OE1-NE 3.47Å; E83-R98 PolarHBondContact OE1-NE 3.24Å; E83-R98 IonicContact OE1-NH2 2.71Å; E83-R98 IonicContact OE2-CZ 2.87Å; E83-R98 IonicContact OE2-NE 3.79Å; E83-R98 PolarHBondContact OE2-NE 3.28Å; E83-R98 IonicContact OE2-NH2 2.69Å; E83-R98 PolarHBondContact OE2-NH2 3.26Å; R98-V103 HydrophobicContact CB-CG2 3.57Å; R98-V103 HydrophobicContact CG-CG2 4.03Å
99L98.1Very high96.1Very high0 Ų044.3 Ų44.30%023%0.232CC..EExtended strand (participates in β ladder)trans-82.3117.2166.3-63.6-171.9000108.9L58 H64 E83 M86 L87 C101 Q102 V103L58-L99 HydrophobicContact CD1-CD1 3.67Å; H64-L99 HydrophobicContact CB-CD2 4.26Å; E83-L99 HydrophobicContact CG-CB 4.07Å; E83-L99 HydrophobicContact CG-CD1 3.97Å; E83-L99 HydrophobicContact CG-CG 3.87Å; E83-L99 PolarHBondContact OE1-N 2.84Å; M86-L99 HydrophobicContact CB-CD1 3.74Å; L87-L99 HydrophobicContact CD2-CD2 3.56Å; L87-L99 HydrophobicContact CD2-CG 3.91Å; L87-L99 HydrophobicContact CG-CD2 4.06Å; L87-L99 HydrophobicContact CG-CG 3.95Å; L99-C101 PolarHBondContact O-N 3.49Å; L99-C101 VanDerWaalsContact O-N 3.08Å; L99-Q102 HydrophobicContact CB-CG 4.16Å; L99-Q102 WeakPolarHBondContact O-CA 3.41Å; L99-Q102 PolarHBondContact O-N 3.46Å; L99-V103 PolarHBondContact O-N 3.31Å
100G98Very high96.4Very high0 Ų045.6 Ų45.60%024%0.239CC..G310 helixtrans-57.1-27.8-17600000113.9L37 L38 C63 Q102 V103L37-G100 WeakPolarHBondContact CA-O 3.39Å; L37-G100 WeakPolarHBondContact CB-O 3.23Å; L37-G100 PolarHBondContact N-O 3.24Å; L38-G100 PolarHBondContact N-O 2.87Å; C63-G100 PolarHBondContact O-N 3.03Å; G100-Q102 PolarHBondContact O-N 3.31Å; G100-V103 PolarHBondContact O-N 3.44Å
101C97.9Very high96.6Very high10 Ų1047.5 Ų47.57%0.06826%0.26CS..G310 helixtrans-68.5-20.6174.165.20000113.8N36 L38 C63 L99N36-C101 WeakPolarHBondContact CB-O 3.5Å; L38-C101 HydrophobicContact CB-CB 3.89Å; L38-C101 HydrophobicContact CD2-CB 3.95Å; C63-C101 PolarHBondContact SG-SG 2.69Å; L99-C101 PolarHBondContact O-N 3.49Å; L99-C101 VanDerWaalsContact O-N 3.08Å
102Q98.1Very high96.9Very high54 Ų5442.1 Ų42.125%0.25224%0.24SC..G310 helixtrans-97.5-6.5178.9-55.2-49.9-5500113.3L58 D77 E83 L99 G100L58-Q102 HydrophobicContact CD1-CG 3.81Å; D77-Q102 WeakPolarHBondContact CB-O 3.5Å; E83-Q102 HydrophobicContact CG-CG 4.26Å; L99-Q102 HydrophobicContact CB-CG 4.16Å; L99-Q102 WeakPolarHBondContact O-CA 3.41Å; L99-Q102 PolarHBondContact O-N 3.46Å; G100-Q102 PolarHBondContact O-N 3.31Å
103V98.3Very high97.2Very high1 Ų143.3 Ų43.31%0.00624%0.239CC..PPolyproline II helixtrans-102116.8179.7177.40000110.1N36 L37 F67 L75 R98 L99 G100 M109N36-V103 CarbonylContact C-O 3.55Å; N36-V103 WeakPolarHBondContact CA-O 3.26Å; L37-V103 HydrophobicContact CD1-CB 4.01Å; L37-V103 HydrophobicContact CD1-CG1 3.84Å; L37-V103 HydrophobicContact CG-CB 4.33Å; L37-V103 HydrophobicContact CG-CG1 4.24Å; L37-V103 PolarHBondContact N-O 3.46Å; F67-V103 HydrophobicContact CE1-CG1 4.49Å; F67-V103 HydrophobicContact CZ-CG1 4.19Å; F67-V103 HydrophobicContact CZ-CG2 4.28Å; L75-V103 HydrophobicContact CD1-CG1 4.49Å; L75-V103 HydrophobicContact CD1-CG2 4.32Å; L75-V103 HydrophobicContact CD2-CG1 3.8Å; R98-V103 HydrophobicContact CB-CG2 3.57Å; R98-V103 HydrophobicContact CG-CG2 4.03Å; L99-V103 PolarHBondContact O-N 3.31Å; G100-V103 PolarHBondContact O-N 3.44Å; V103-M109 HydrophobicContact CG1-CE 4.18Å
104K97.9Very high97.4Very high112 Ų11239.9 Ų39.949%0.48722%0.221SC..BIsolated β-bridgetrans-89.2136.3174.1-65172.4-171.8151.70111.8D35 D77 N106D35-K104 WeakPolarHBondContact O-CA 3.49Å; D77-K104 IonicContact OD1-NZ 3.46Å; D77-K104 VanDerWaalsContact OD2-CB 3.31Å; D77-K104 WeakPolarHBondContact OD2-CB 3.34Å; D77-K104 PolarHBondContact OD2-N 3.09Å; K104-N106 PolarHBondContact O-N 3.1Å
105V97.8Very high97.5Very high3 Ų340.3 Ų40.32%0.01822%0.221CC..PPolyproline II helixtrans-61.1127.7173.1-179.50000109.2V15 I17 A31 K32 V33 G34 D35 L37 V40V15-V105 HydrophobicContact CG2-CG1 3.37Å; I17-V105 HydrophobicContact CD1-CG1 4.32Å; I17-V105 HydrophobicContact CD1-CG2 4.11Å; A31-V105 HydrophobicContact CB-CG1 3.89Å; A31-V105 HydrophobicContact CB-CG2 3.86Å; K32-V105 WeakPolarHBondContact O-CB 3.42Å; V33-V105 HydrophobicContact CG2-CG1 4.42Å; G34-V105 PolarHBondContact N-O 3.23Å; D35-V105 WeakPolarHBondContact O-CB 3.27Å; D35-V105 VanDerWaalsContact O-CG2 3.26Å; D35-V105 WeakPolarHBondContact O-CG2 3.34Å; D35-V105 PolarHBondContact O-N 3.38Å; L37-V105 HydrophobicContact CD2-CG2 3.99Å; V40-V105 HydrophobicContact CG2-CG2 3.57Å
106N95.6Very high97.5Very high6 Ų633.1 Ų33.13%0.03218%0.183CC..  trans-127.6173.7172.970.469.3000110.6K104 D108 M109K104-N106 PolarHBondContact O-N 3.1Å; N106-D108 PolarHBondContact O-N 3.06Å; N106-D108 WeakPolarHBondContact OD1-CA 3.19Å; N106-D108 VanDerWaalsContact OD1-CB 3.29Å; N106-D108 WeakPolarHBondContact OD1-CB 3.47Å; N106-D108 PolarHBondContact OD1-N 3.4Å; N106-D108 PolarHBondContact OD1-OD2 3.15Å; N106-M109 PolarHBondContact N-SD 3.48Å; N106-M109 WeakPolarHBondContact O-CB 3.43Å; N106-M109 PolarHBondContact O-N 3.09Å
107E94.7Very high97.3Very high93 Ų9332.3 Ų32.344%0.43518%0.178SC..G310 helixtrans-67.4-25.5-173.7-55.9-172.3124.700113.5K13 V33 M109K13-E107 HydrophobicContact CD-CG 4.33Å; K13-E107 WeakPolarHBondContact CD-OE1 3.42Å; K13-E107 WeakPolarHBondContact CE-OE1 3.03Å; K13-E107 VanDerWaalsContact NZ-CD 3.33Å; K13-E107 IonicContact NZ-OE1 3.66Å; K13-E107 PolarHBondContact NZ-OE1 2.85Å; K13-E107 IonicContact NZ-OE2 2.76Å; V33-E107 HydrophobicContact CG1-CG 4.48Å; V33-E107 HydrophobicContact CG2-CG 4.23Å; E107-M109 PolarHBondContact O-N 2.85Å
108D94.9Very high96.8Very high95 Ų9538 Ų3851%0.50820%0.204SC..G310 helixtrans-77.2-7.2-179.6-49.3-53.9000111.5R76 N106 D110R76-D108 IonicContact CZ-OD2 2.74Å; R76-D108 IonicContact NE-OD2 3.58Å; R76-D108 IonicContact NH2-OD2 3.97Å; R76-D108 PolarHBondContact NH2-OD2 3.3Å; N106-D108 PolarHBondContact O-N 3.06Å; N106-D108 WeakPolarHBondContact OD1-CA 3.19Å; N106-D108 VanDerWaalsContact OD1-CB 3.29Å; N106-D108 WeakPolarHBondContact OD1-CB 3.47Å; N106-D108 PolarHBondContact OD1-N 3.4Å; N106-D108 PolarHBondContact OD1-OD2 3.15Å; D108-D110 VanDerWaalsContact C-N 3.33Å
109M96.7Very high96Very high6 Ų639 Ų393%0.0321%0.212CC..G310 helixtrans-88.97.6177.5-60.6177.472.500113.2I17 L37 F67 L75 V103 N106 E107 G111 I112I17-M109 HydrophobicContact CD1-CB 4.46Å; I17-M109 HydrophobicContact CD1-CE 4.12Å; L37-M109 HydrophobicContact CD1-CE 4.31Å; L37-M109 HydrophobicContact CD2-CE 4.15Å; F67-M109 HydrophobicContact CE1-CE 4.22Å; L75-M109 HydrophobicContact CD2-CE 4.31Å; L75-M109 HydrophobicContact CD2-SD 4.43Å; V103-M109 HydrophobicContact CG1-CE 4.18Å; N106-M109 PolarHBondContact N-SD 3.48Å; N106-M109 WeakPolarHBondContact O-CB 3.43Å; N106-M109 PolarHBondContact O-N 3.09Å; E107-M109 PolarHBondContact O-N 2.85Å; M109-G111 PolarHBondContact O-N 3.41Å; M109-I112 HydrophobicContact CB-CD1 3.91Å; M109-I112 HydrophobicContact CB-CG1 4.31Å; M109-I112 HydrophobicContact CB-CG2 4.39Å; M109-I112 HydrophobicContact CE-CD1 3.46Å; M109-I112 VanDerWaalsContact CE-CD1 3.46Å; M109-I112 HydrophobicContact CG-CD1 4.12Å; M109-I112 WeakPolarHBondContact O-CG1 3.12Å; M109-I112 PolarHBondContact O-N 3.25Å
110D97.4Very high95.1Very high92 Ų9240.2 Ų40.249%0.49222%0.219SC..THydrogen-bonded Turntrans-71.4117.6176.8-166.225.4000112V15 N16 D108V15-D110 HydrophobicContact CB-CB 3.76Å; V15-D110 HydrophobicContact CG1-CB 3.83Å; N16-D110 PolarHBondContact N-OD1 3.23Å; N16-D110 PolarHBondContact ND2-OD1 3.23Å; D108-D110 VanDerWaalsContact C-N 3.33Å
111G97.5Very high93.9Very high53 Ų5348.4 Ų48.455%0.54625%0.251SS..THydrogen-bonded Turntrans91.31.9-179.900000114.7N16 M109N16-G111 WeakPolarHBondContact O-CA 3.01Å; N16-G111 PolarHBondContact O-N 3.3Å; M109-G111 PolarHBondContact O-N 3.41Å
112I98Very high92.3Very high9 Ų948.6 Ų48.65%0.04625%0.251CS..EExtended strand (participates in β ladder)trans-68.4157.3-177.873.7169.2000112I17 T18 F67 D71 M109 V114I17-I112 HydrophobicContact CG1-CG1 4.24Å; I17-I112 HydrophobicContact CG2-CG1 4.16Å; T18-I112 PolarHBondContact N-O 3.46Å; F67-I112 HydrophobicContact CD1-CD1 4.44Å; F67-I112 HydrophobicContact CE1-CD1 4.39Å; D71-I112 HydrophobicContact CB-CG2 4.28Å; D71-I112 VanDerWaalsContact OD1-CG2 3.28Å; D71-I112 WeakPolarHBondContact OD1-CG2 3.5Å; M109-I112 HydrophobicContact CB-CD1 3.91Å; M109-I112 HydrophobicContact CB-CG1 4.31Å; M109-I112 HydrophobicContact CB-CG2 4.39Å; M109-I112 HydrophobicContact CE-CD1 3.46Å; M109-I112 VanDerWaalsContact CE-CD1 3.46Å; M109-I112 HydrophobicContact CG-CD1 4.12Å; M109-I112 WeakPolarHBondContact O-CG1 3.12Å; M109-I112 PolarHBondContact O-N 3.25Å; I112-V114 HydrophobicContact CD1-CG2 3.6Å; I112-V114 HydrophobicContact CG1-CG2 4.02Å
113V98.5Very high90.7Very high62 Ų6249.7 Ų49.738%0.37627%0.27SS..EExtended strand (participates in β ladder)trans-114.1118.7171.5-175.90000109T18T18-V113 CarbonylContact O-C 3.58Å; T18-V113 WeakPolarHBondContact O-CA 3.15Å
114V98.3Very high89.1Confident0 Ų056 Ų560%029%0.293CS..EExtended strand (participates in β ladder)trans-105.7124.4177.1-172.20000108.7I17 T18 F19 S20 L65 F67 I112I17-V114 HydrophobicContact CG2-CG2 3.86Å; T18-V114 PolarHBondContact O-N 3.44Å; F19-V114 CarbonylContact C-O 3.53Å; F19-V114 WeakPolarHBondContact CA-O 3.26Å; S20-V114 PolarHBondContact N-O 2.88Å; L65-V114 HydrophobicContact CB-CG1 3.63Å; L65-V114 HydrophobicContact CD1-CG1 3.99Å; L65-V114 HydrophobicContact CD2-CG1 4.08Å; L65-V114 HydrophobicContact CG-CG1 4.1Å; F67-V114 HydrophobicContact CD1-CG1 4.43Å; F67-V114 HydrophobicContact CD1-CG2 4.12Å; F67-V114 HydrophobicContact CE1-CG1 4.14Å; F67-V114 HydrophobicContact CE1-CG2 3.85Å; F67-V114 HydrophobicContact CE2-CG1 4.35Å; F67-V114 HydrophobicContact CZ-CG1 4.1Å; I112-V114 HydrophobicContact CD1-CG2 3.6Å; I112-V114 HydrophobicContact CG1-CG2 4.02Å
115N98.1Very high86.9Confident62 Ų6257.6 Ų57.633%0.33233%0.327SS..EExtended strand (participates in β ladder)trans-86.8131.8-178.5-63.2-65000110.8S20 I66S20-N115 WeakPolarHBondContact CB-OD1 3.48Å; S20-N115 CarbonylContact O-C 3.52Å; S20-N115 WeakPolarHBondContact O-CA 3.48Å; S20-N115 PolarHBondContact OG-OD1 2.92Å; I66-N115 HydrophobicContact CB-CB 4.2Å; I66-N115 PolarHBondContact N-O 2.87Å; I66-N115 PolarHBondContact O-N 3.14Å
116V97.3Very high86.4Confident4 Ų460.3 Ų60.32%0.02434%0.343CS..EExtended strand (participates in β ladder)trans-87.2126.2173.1-174.80000108.1F19 S20 W21 I48 L65 I120F19-V116 HydrophobicContact CB-CG2 4.2Å; F19-V116 HydrophobicContact CD1-CG2 4.3Å; S20-V116 PolarHBondContact O-N 2.84Å; W21-V116 HydrophobicContact CD2-CB 4.42Å; W21-V116 HydrophobicContact CD2-CG2 4.17Å; W21-V116 HydrophobicContact CG-CB 4.19Å; W21-V116 HydrophobicContact CG-CG2 4.46Å; W21-V116 HydrophobicContact CZ2-CG2 4.46Å; I48-V116 HydrophobicContact CD1-CG1 4.21Å; I48-V116 HydrophobicContact CD1-CG2 3.8Å; I48-V116 HydrophobicContact CG1-CG1 4.32Å; I48-V116 HydrophobicContact CG1-CG2 4.35Å; I48-V116 HydrophobicContact CG2-CG1 3.72Å; L65-V116 HydrophobicContact CD2-CG2 4.2Å; V116-I120 HydrophobicContact CG1-CD1 4.29Å
117P93.9Very high85.9Confident7 Ų763.2 Ų63.25%0.04536%0.359CS..PPolyproline II helixtrans-55.8153.1174.5-2433.4000112.1H64 I66 S119H64-P117 HydrophobicContact CB-CG 4.36Å; H64-P117 WeakPolarHBondContact ND1-CG 3.4Å; H64-P117 WeakPolarHBondContact O-CD 3.24Å; H64-P117 WeakPolarHBondContact O-CG 3.49Å; I66-P117 HydrophobicContact CD1-CG 4.2Å; I66-P117 HydrophobicContact CG1-CG 4.47Å; P117-S119 PolarHBondContact O-N 2.89Å
118E87.4Confident85.4Confident122 Ų12261.5 Ų61.557%0.5736%0.355SS*.SBendtrans-62.8-24.7179.3-75.2178.5113.500113.4K22 Y91K22-E118 HydrophobicContact CB-CG 3.78Å; K22-E118 VanDerWaalsContact CD-CD 3.45Å; K22-E118 HydrophobicContact CD-CG 3.41Å; K22-E118 VanDerWaalsContact CD-CG 3.41Å; K22-E118 WeakPolarHBondContact CE-OE2 3.47Å; K22-E118 HydrophobicContact CG-CG 3.56Å; K22-E118 IonicContact NZ-OE2 2.7Å; K22-E118 PolarHBondContact NZ-OE2 3.16Å; Y91-E118 HydrophobicContact CE1-CB 4.18Å
119S82.4Confident84.8Confident27 Ų2759.5 Ų59.519%0.18935%0.346CS..  trans-143.2138.9-178.6-153.20000109.7P117 Y121P117-S119 PolarHBondContact O-N 2.89Å; S119-Y121 WeakPolarHBondContact OG-CD2 3.4Å; S119-Y121 WeakPolarHBondContact OG-CE2 2.78Å
120I77.9Confident84.1Confident26 Ų2662.9 Ų62.913%0.13337%0.366CS..  trans-118.697.1175.7-58.5-159.5000107.2I48 F51 T62 V116I48-I120 HydrophobicContact CG2-CD1 3.27Å; I48-I120 HydrophobicContact CG2-CG1 4.38Å; F51-I120 HydrophobicContact CD2-CD1 3.66Å; F51-I120 HydrophobicContact CE2-CD1 4.41Å; T62-I120 VanDerWaalsContact CA-CG2 3.41Å; T62-I120 VanDerWaalsContact CB-CG2 3.4Å; T62-I120 HydrophobicContact CG2-CG2 3.97Å; T62-I120 WeakPolarHBondContact O-CG2 3.44Å; V116-I120 HydrophobicContact CG1-CD1 4.29Å
121Y74.2Confident83.2Confident172 Ų17260.9 Ų60.968%0.67536%0.357SS*.  trans-129.8134.7172.9-64.9-57.5000108.3S119S119-Y121 WeakPolarHBondContact OG-CD2 3.4Å; S119-Y121 WeakPolarHBondContact OG-CE2 2.78Å
122D64.7Low82.2Confident14 Ų1461.5 Ų61.58%0.07534%0.344CS..BIsolated β-bridgetrans-88.8123.4160.9-174.4-33.3000106.9C60 S61 T62 R124 A125C60-D122 WeakPolarHBondContact CA-OD2 3.05Å; C60-D122 HydrophobicContact CB-CB 4.44Å; C60-D122 WeakPolarHBondContact CB-OD2 3.34Å; S61-D122 PolarHBondContact N-OD2 3.31Å; T62-D122 HydrophobicContact CG2-CB 3.88Å; D122-R124 PolarHBondContact O-N 2.95Å; D122-R124 WeakPolarHBondContact OD1-CB 3.09Å; D122-R124 PolarHBondContact OD1-N 2.88Å; D122-R124 IonicContact OD1-NE 3.27Å; D122-R124 PolarHBondContact OD1-NE 3.27Å; D122-R124 IonicContact OD1-NH2 3.79Å; D122-R124 IonicContact OD2-CZ 3.62Å; D122-R124 IonicContact OD2-NE 3.42Å; D122-R124 PolarHBondContact OD2-NE 2.97Å; D122-R124 IonicContact OD2-NH2 2.95Å; D122-R124 PolarHBondContact OD2-NH2 2.99Å; D122-A125 PolarHBondContact O-N 3.42Å
123A63.4Low81Confident78 Ų7865.5 Ų65.565%0.64537%0.366SS*.THydrogen-bonded Turntrans-60.6-11.7-179.500000114.2
124R64.2Low79.5Confident133 Ų13365.8 Ų65.850%0.50237%0.366SS..THydrogen-bonded Turntrans-82.9-15.5173-67.4177.7-69.5-154.6-17.7114.4A59 C60 M86 D122A59-R124 PolarHBondContact O-NH1 2.8Å; A59-R124 PolarHBondContact O-NH2 3.12Å; C60-R124 VanDerWaalsContact CA-NH2 3.32Å; M86-R124 PolarHBondContact SD-NH2 3.47Å; D122-R124 PolarHBondContact O-N 2.95Å; D122-R124 WeakPolarHBondContact OD1-CB 3.09Å; D122-R124 PolarHBondContact OD1-N 2.88Å; D122-R124 IonicContact OD1-NE 3.27Å; D122-R124 PolarHBondContact OD1-NE 3.27Å; D122-R124 IonicContact OD1-NH2 3.79Å; D122-R124 IonicContact OD2-CZ 3.62Å; D122-R124 IonicContact OD2-NE 3.42Å; D122-R124 PolarHBondContact OD2-NE 2.97Å; D122-R124 IonicContact OD2-NH2 2.95Å; D122-R124 PolarHBondContact OD2-NH2 2.99Å
125A52.8Low77.8Confident145 Ų14571.8 Ų71.8100%1.19840%0.399SS*.  trans-88.70-179.300000111.4D122D122-A125 PolarHBondContact O-N 3.42Å

Retrieved 125 of 125 residues in 30.9 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).