A0A087YM02_POEFO Loading...

Manganese-dependent ADP-ribose/CDP-alcohol diphosphatase

AlphaFold DB , UniProt , Accession A0A087YM02, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 325 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
1S44.9Very low56.9Low167 Ų167134.3 Ų134.3100%1.16881%0.807SS**  091.5038.90000107.8M3S1-M3 PolarHBondContact O-N 3.38Å
2G42.8Very low60.2Low78 Ų78126.3 Ų126.380%0.80476%0.761SS**  trans-72.6117.2172.700000108D4G2-D4 PolarHBondContact O-N 2.92Å
3M46.8Very low63.1Low177 Ų177121 Ų12187%0.87273%0.726SS**  trans-72.3108.2163.6-75.6-176.7-78.300105.9S1 L5S1-M3 PolarHBondContact O-N 3.38Å; M3-L5 VanDerWaalsContact C-N 3.29Å; M3-L5 PolarHBondContact O-N 3.28Å
4D45.4Very low65.6Low165 Ų165113.1 Ų113.188%0.88268%0.677SS**  trans-59.199.1163.4-82.6-34000107.1G2 C6G2-D4 PolarHBondContact O-N 2.92Å; D4-C6 VanDerWaalsContact C-N 3.33Å; D4-C6 PolarHBondContact O-N 3.02Å
5L48.4Very low67.7Low160 Ų160105.8 Ų105.884%0.83863%0.633SS**  trans-66.699.8165-72.3163.7000105.5M3M3-L5 VanDerWaalsContact C-N 3.29Å; M3-L5 PolarHBondContact O-N 3.28Å
6C47.3Very low69.7Low112 Ų11299.2 Ų99.276%0.75759%0.594SS**  trans-42.9125.2160.3-107.80000107.2D4 Q8D4-C6 VanDerWaalsContact C-N 3.33Å; D4-C6 PolarHBondContact O-N 3.02Å; C6-Q8 PolarHBondContact O-N 2.93Å
7P49.9Very low71.4Confident122 Ų12293.4 Ų93.479%0.79256%0.559SS**  trans-56.6115.8176.319.8-28.3000107.3Q9P7-Q9 PolarHBondContact O-N 3.15Å; P7-Q9 VanDerWaalsContact O-N 3.15Å
8Q59.6Low72.9Confident188 Ų18888.2 Ų88.288%0.87953%0.528SS*.PPolyproline II helixtrans-55.3123.4173.3-80.8178.1-14.500106.6C6C6-Q8 PolarHBondContact O-N 2.93Å
9Q65.3Low74.3Confident142 Ų14283.5 Ų83.566%0.66450%0.5SS*.PPolyproline II helixtrans-54.6136.1171.7-78.6-177.8-4200107.9P7P7-Q9 PolarHBondContact O-N 3.15Å; P7-Q9 VanDerWaalsContact O-N 3.15Å
10P82.7Confident75.5Confident83 Ų8379.4 Ų79.454%0.53948%0.475SS..PPolyproline II helixtrans-55.8148.5176.623.6-31.9000109.1Y305P10-Y305 HydrophobicContact CG-CD1 4.39Å; P10-Y305 VanDerWaalsContact O-CE1 3.23Å; P10-Y305 WeakPolarHBondContact O-CE1 3.39Å
11A92.5Very high76.6Confident83 Ų8375.6 Ų75.669%0.68645%0.452SS*.PPolyproline II helixtrans-66.3145173.200000110
12P96.6Very high79.2Confident39 Ų3967.6 Ų67.625%0.25340%0.397SS..PPolyproline II helixtrans-63.3149.1172.726.9-33.5000110.9F14 T15 V60 V304 Y305P12-F14 VanDerWaalsContact C-N 3.34Å; P12-T15 HydrophobicContact CB-CG2 3.95Å; P12-T15 HydrophobicContact CG-CG2 3.67Å; P12-V60 HydrophobicContact CG-CG1 4.5Å; P12-V304 CarbonylContact C-O 3.42Å; P12-V304 WeakPolarHBondContact CA-O 3.42Å; P12-V304 WeakPolarHBondContact CB-O 3.44Å; P12-Y305 HydrophobicContact CB-CD1 4.45Å; P12-Y305 HydrophobicContact CB-CE1 3.98Å
13L97.4Very high81.8Confident57 Ų5764 Ų6430%0.29836%0.359SS..SBendtrans-65.1-41.6174.4-62.3177.2000111.1F145 F148 V304 P306L13-F145 HydrophobicContact CB-CD1 4.19Å; L13-F145 HydrophobicContact CB-CD2 4.4Å; L13-F145 HydrophobicContact CB-CE1 4.12Å; L13-F145 HydrophobicContact CB-CE2 4.3Å; L13-F145 HydrophobicContact CB-CG 4.36Å; L13-F145 HydrophobicContact CB-CZ 4.17Å; L13-F145 HydrophobicContact CD1-CD1 4.27Å; L13-F145 HydrophobicContact CD1-CE1 4.06Å; L13-F145 HydrophobicContact CD2-CE1 3.98Å; L13-F145 HydrophobicContact CD2-CZ 3.91Å; L13-F145 HydrophobicContact CG-CE1 4.28Å; L13-F145 HydrophobicContact CG-CZ 4.49Å; L13-F148 HydrophobicContact CD1-CD2 4.39Å; L13-F148 HydrophobicContact CD1-CE2 3.4Å; L13-F148 HydrophobicContact CD1-CZ 3.76Å; L13-V304 PolarHBondContact N-O 3.42Å; L13-P306 HydrophobicContact CD1-CG 4.04Å; L13-P306 HydrophobicContact CD2-CG 4.28Å; L13-P306 HydrophobicContact CG-CG 4.34Å
14F98.1Very high84.3Confident10 Ų1056.7 Ų56.74%0.04432%0.322CS..EExtended strand (participates in β ladder)trans-160.8166.3172.564.7-81.4000108.4P12 F16 D63 F64 P144 F145 F148 F150 V304P12-F14 VanDerWaalsContact C-N 3.34Å; F14-F16 HydrophobicContact CD2-CD1 4.41Å; F14-F16 HydrophobicContact CE2-CD1 4Å; F14-F16 HydrophobicContact CE2-CE1 4.4Å; F14-D63 VanDerWaalsContact CA-OD2 3.31Å; F14-D63 WeakPolarHBondContact CA-OD2 3.2Å; F14-D63 WeakPolarHBondContact CB-OD2 3.41Å; F14-F64 AromaticContact CD2-CE1 3.84Å; F14-F64 HydrophobicContact CD2-CE1 3.84Å; F14-F64 AromaticContact CE2-CE1 3.89Å; F14-F64 HydrophobicContact CE2-CE1 3.89Å; F14-F64 HydrophobicContact CE2-CZ 4.15Å; F14-P144 HydrophobicContact CD2-CB 4.39Å; F14-P144 HydrophobicContact CD2-CG 4.29Å; F14-P144 HydrophobicContact CE2-CB 4.41Å; F14-P144 HydrophobicContact CE2-CG 3.82Å; F14-P144 HydrophobicContact CZ-CG 3.98Å; F14-F145 HydrophobicContact CD1-CB 3.43Å; F14-F145 VanDerWaalsContact CD1-CB 3.43Å; F14-F145 HydrophobicContact CD1-CD2 4.45Å; F14-F145 AromaticContact CD1-CG 3.95Å; F14-F145 HydrophobicContact CD1-CG 3.95Å; F14-F145 HydrophobicContact CE1-CB 3.77Å; F14-F145 HydrophobicContact CE1-CG 4.49Å; F14-F145 HydrophobicContact CG-CB 4.22Å; F14-F148 HydrophobicContact CE1-CB 3.91Å; F14-F148 AromaticContact CE1-CD1 3.9Å; F14-F148 HydrophobicContact CE1-CD1 3.9Å; F14-F148 AromaticContact CE1-CD2 3.9Å; F14-F148 HydrophobicContact CE1-CD2 3.9Å; F14-F148 HydrophobicContact CE1-CE1 4.41Å; F14-F148 HydrophobicContact CE1-CE2 4.43Å; F14-F148 AromaticContact CE1-CG 3.61Å; F14-F148 HydrophobicContact CE1-CG 3.61Å; F14-F148 HydrophobicContact CZ-CB 4.03Å; F14-F148 HydrophobicContact CZ-CD1 4.02Å; F14-F148 HydrophobicContact CZ-CG 4Å; F14-F150 AromaticContact CE2-CE2 3.84Å; F14-F150 HydrophobicContact CE2-CE2 3.84Å; F14-F150 HydrophobicContact CE2-CZ 4.09Å; F14-F150 AromaticContact CZ-CE2 3.83Å; F14-F150 HydrophobicContact CZ-CE2 3.83Å; F14-F150 HydrophobicContact CZ-CZ 4.32Å; F14-V304 HydrophobicContact CD1-CB 4.05Å; F14-V304 HydrophobicContact CD1-CG1 4.34Å; F14-V304 HydrophobicContact CD2-CB 4.39Å; F14-V304 HydrophobicContact CD2-CG2 4.06Å; F14-V304 HydrophobicContact CE1-CB 3.68Å; F14-V304 HydrophobicContact CE1-CG1 3.58Å; F14-V304 HydrophobicContact CE1-CG2 4.08Å; F14-V304 HydrophobicContact CE2-CB 4.07Å; F14-V304 HydrophobicContact CE2-CG2 3.54Å; F14-V304 HydrophobicContact CG-CB 4.39Å; F14-V304 HydrophobicContact CZ-CB 3.7Å; F14-V304 HydrophobicContact CZ-CG1 3.68Å; F14-V304 HydrophobicContact CZ-CG2 3.55Å; F14-V304 PolarHBondContact O-N 3.26Å
15T98.2Very high86.8Confident4 Ų448.8 Ų48.83%0.02528%0.28CS..EExtended strand (participates in β ladder)trans-132.1156.3174.569.80000111.4P12 V60 K61 P62 D63 V302P12-T15 HydrophobicContact CB-CG2 3.95Å; P12-T15 HydrophobicContact CG-CG2 3.67Å; T15-V60 HydrophobicContact CG2-CG1 3.46Å; T15-V60 VanDerWaalsContact CG2-CG1 3.46Å; T15-K61 PolarHBondContact OG1-O 3.21Å; T15-P62 WeakPolarHBondContact OG1-CA 3.43Å; T15-D63 PolarHBondContact N-OD2 2.92Å; T15-D63 WeakPolarHBondContact O-CB 3.29Å; T15-D63 PolarHBondContact O-N 3.08Å; T15-V302 CarbonylContact C-O 3.55Å; T15-V302 WeakPolarHBondContact CA-O 3.22Å; T15-V302 WeakPolarHBondContact CB-O 3.26Å
16F98.6Very high89.2Confident0 Ų046.2 Ų46.20%027%0.267CS..EExtended strand (participates in β ladder)trans-143.2149.8173.562.9-87.1000112.2F14 V18 F64 L66 F150 M266 V302 V304 M309F14-F16 HydrophobicContact CD2-CD1 4.41Å; F14-F16 HydrophobicContact CE2-CD1 4Å; F14-F16 HydrophobicContact CE2-CE1 4.4Å; F16-V18 HydrophobicContact CE2-CB 4.42Å; F16-F64 CarbonylContact C-O 3.59Å; F16-F64 WeakPolarHBondContact CA-O 3.47Å; F16-F64 HydrophobicContact CB-CD1 4.02Å; F16-F64 HydrophobicContact CB-CD2 3.81Å; F16-F64 HydrophobicContact CB-CE1 3.76Å; F16-F64 HydrophobicContact CB-CE2 3.54Å; F16-F64 HydrophobicContact CB-CG 4.05Å; F16-F64 HydrophobicContact CB-CZ 3.51Å; F16-F64 VanDerWaalsContact CB-O 3.28Å; F16-F64 WeakPolarHBondContact CB-O 3.45Å; F16-F64 HydrophobicContact CD1-CE1 4.36Å; F16-F64 HydrophobicContact CD1-CE2 4.37Å; F16-F64 AromaticContact CD1-CZ 3.82Å; F16-F64 HydrophobicContact CD1-CZ 3.82Å; F16-F64 HydrophobicContact CD2-CE2 4.23Å; F16-F64 HydrophobicContact CD2-CZ 4.47Å; F16-F64 HydrophobicContact CG-CE1 4.33Å; F16-F64 AromaticContact CG-CE2 3.82Å; F16-F64 HydrophobicContact CG-CE2 3.82Å; F16-F64 AromaticContact CG-CZ 3.7Å; F16-F64 HydrophobicContact CG-CZ 3.7Å; F16-L66 HydrophobicContact CD2-CD1 4.01Å; F16-L66 HydrophobicContact CD2-CG 4.08Å; F16-L66 HydrophobicContact CE2-CD1 3.79Å; F16-L66 HydrophobicContact CE2-CG 4.37Å; F16-F150 HydrophobicContact CD1-CZ 4.14Å; F16-F150 HydrophobicContact CE1-CE1 4.12Å; F16-F150 AromaticContact CE1-CZ 3.7Å; F16-F150 HydrophobicContact CE1-CZ 3.7Å; F16-F150 HydrophobicContact CE2-CE1 4.47Å; F16-F150 HydrophobicContact CZ-CE1 4.04Å; F16-F150 HydrophobicContact CZ-CZ 4.07Å; F16-M266 HydrophobicContact CE2-CE 4.23Å; F16-M266 HydrophobicContact CE2-SD 4.02Å; F16-M266 HydrophobicContact CZ-CE 3.82Å; F16-M266 HydrophobicContact CZ-SD 4.16Å; F16-V302 HydrophobicContact CD1-CB 4Å; F16-V302 HydrophobicContact CD1-CG1 4.37Å; F16-V302 HydrophobicContact CD2-CB 4.16Å; F16-V302 HydrophobicContact CD2-CG2 4.28Å; F16-V302 HydrophobicContact CE1-CB 3.57Å; F16-V302 HydrophobicContact CE1-CG1 3.56Å; F16-V302 HydrophobicContact CE1-CG2 4.34Å; F16-V302 HydrophobicContact CE2-CB 3.75Å; F16-V302 HydrophobicContact CE2-CG1 4.34Å; F16-V302 HydrophobicContact CE2-CG2 3.65Å; F16-V302 HydrophobicContact CG-CB 4.29Å; F16-V302 HydrophobicContact CZ-CB 3.45Å; F16-V302 VanDerWaalsContact CZ-CB 3.45Å; F16-V302 HydrophobicContact CZ-CG1 3.56Å; F16-V302 HydrophobicContact CZ-CG2 3.7Å; F16-V302 PolarHBondContact N-O 3.12Å; F16-V302 PolarHBondContact O-N 3.34Å; F16-V304 HydrophobicContact CD1-CG2 4.05Å; F16-V304 HydrophobicContact CE1-CG2 3.7Å; F16-M309 HydrophobicContact CE1-SD 4.49Å
17G98.5Very high91.6Very high0 Ų042.9 Ų42.90%024%0.241CC..EExtended strand (participates in β ladder)trans-84.3148170.100000109.8F64 I65 L66 A300G17-F64 PolarHBondContact N-O 2.8Å; G17-I65 CarbonylContact O-C 3.44Å; G17-I65 WeakPolarHBondContact O-CA 3.38Å; G17-L66 PolarHBondContact O-N 2.95Å; G17-A300 CarbonylContact C-O 3.6Å; G17-A300 WeakPolarHBondContact CA-O 3.39Å
18V98.8Very high93.9Very high0 Ų042.9 Ų42.90%023%0.234CC..EExtended strand (participates in β ladder)trans-137.1133.5172.864.90000110.8F16 L66 L68 L286 Y299 A300 V302F16-V18 HydrophobicContact CE2-CB 4.42Å; V18-L66 WeakPolarHBondContact CA-O 3.33Å; V18-L66 HydrophobicContact CB-CB 4.44Å; V18-L66 HydrophobicContact CG2-CB 4.1Å; V18-L68 HydrophobicContact CG2-CD1 3.79Å; V18-L68 HydrophobicContact CG2-CD2 4.31Å; V18-L68 HydrophobicContact CG2-CG 3.98Å; V18-L286 HydrophobicContact CG1-CD1 4.33Å; V18-L286 HydrophobicContact CG1-CD2 4.46Å; V18-L286 HydrophobicContact CG2-CD2 4.12Å; V18-Y299 WeakPolarHBondContact O-CA 3.36Å; V18-A300 HydrophobicContact CG1-CB 3.8Å; V18-A300 PolarHBondContact N-O 3.3Å; V18-A300 PolarHBondContact O-N 3.12Å; V18-V302 HydrophobicContact CG1-CG2 4.15Å
19I98.9Very high95.8Very high0 Ų037 Ų370%021%0.209CC..EExtended strand (participates in β ladder)trans-147.8148.2-179.4-165.9168.3000109.9I22 L48 A51 W55 L66 Q67 L68 V289I19-I22 HydrophobicContact CD1-CG1 4.31Å; I19-I22 HydrophobicContact CG1-CG1 4.44Å; I19-L48 HydrophobicContact CD1-CD1 3.99Å; I19-A51 HydrophobicContact CD1-CB 4.16Å; I19-W55 HydrophobicContact CB-CH2 4.23Å; I19-W55 HydrophobicContact CG2-CH2 4.34Å; I19-L66 PolarHBondContact N-O 2.92Å; I19-Q67 HydrophobicContact CG2-CB 4.17Å; I19-Q67 HydrophobicContact CG2-CG 4.26Å; I19-Q67 CarbonylContact O-C 3.52Å; I19-Q67 WeakPolarHBondContact O-CA 3.28Å; I19-L68 PolarHBondContact O-N 3.38Å; I19-V289 HydrophobicContact CD1-CG2 3.8Å; I19-V289 HydrophobicContact CG1-CG2 3.56Å
20A98.9Very high97.2Very high0 Ų031 Ų310%019%0.185CC..  trans-138.7149.6-17500000112.1I22 L68 L286 V289A20-I22 PolarHBondContact O-N 2.73Å; A20-L68 HydrophobicContact CB-CB 3.85Å; A20-L68 HydrophobicContact CB-CD1 4.23Å; A20-L68 HydrophobicContact CB-CG 4.36Å; A20-L286 HydrophobicContact CB-CB 3.92Å; A20-L286 HydrophobicContact CB-CD2 3.81Å; A20-L286 HydrophobicContact CB-CG 4.4Å; A20-V289 WeakPolarHBondContact O-CG2 3.41Å; A20-V289 PolarHBondContact O-N 2.83Å
21D98.8Very high97.8Very high0 Ų031.8 Ų31.80%018%0.18CC..  trans51.654.7166.9-50.8-80.4000113.3Q23 G69 D70 H232 G268 H269 H271 V289 I290D21-Q23 VanDerWaalsContact C-N 3.29Å; D21-G69 PolarHBondContact N-O 2.88Å; D21-D70 CarbonylContact C-O 3.58Å; D21-D70 HydrophobicContact CB-CB 4.45Å; D21-H232 IonicContact OD1-CE1 3.56Å; D21-H232 PolarHBondContact OD1-CE1 3.39Å; D21-H232 VanDerWaalsContact OD1-CE1 3.27Å; D21-G268 WeakPolarHBondContact OD2-CA 3.3Å; D21-H269 PolarHBondContact OD1-N 3.12Å; D21-H269 PolarHBondContact OD2-N 3.17Å; D21-H271 VanDerWaalsContact CG-CD2 3.47Å; D21-H271 IonicContact OD1-CD2 2.77Å; D21-H271 IonicContact OD1-NE2 3.21Å; D21-H271 IonicContact OD2-CD2 3.46Å; D21-V289 PolarHBondContact O-N 3.18Å; D21-I290 HydrophobicContact CB-CG2 4.19Å; D21-I290 WeakPolarHBondContact O-CB 3.48Å; D21-I290 WeakPolarHBondContact O-CG2 3.3Å; D21-I290 PolarHBondContact O-N 2.92Å
22I98.9Very high97.6Very high0 Ų029 Ų290%015%0.154CC..  trans-61.6-43174.6-61.5161.3000109.4I19 A20 Y24 S44 L48 Q67 D70 V71 F93I19-I22 HydrophobicContact CD1-CG1 4.31Å; I19-I22 HydrophobicContact CG1-CG1 4.44Å; A20-I22 PolarHBondContact O-N 2.73Å; I22-Y24 PolarHBondContact O-N 2.94Å; I22-Y24 VanDerWaalsContact O-N 3.11Å; I22-S44 WeakPolarHBondContact O-CB 3.31Å; I22-S44 PolarHBondContact O-OG 3.01Å; I22-L48 HydrophobicContact CD1-CD1 4.09Å; I22-L48 HydrophobicContact CD1-CD2 4.2Å; I22-Q67 HydrophobicContact CD1-CG 4.27Å; I22-D70 PolarHBondContact N-O 3.13Å; I22-V71 WeakPolarHBondContact CB-O 3.48Å; I22-F93 HydrophobicContact CD1-CE2 4.13Å; I22-F93 HydrophobicContact CD1-CZ 3.93Å
23Q98.7Very high96.6Very high2 Ų234.7 Ų34.71%0.00918%0.175CC..  trans40.449.7179.9-62.7-176.3-10.500112.9D21 A25 D70 V71 D73 H107 I290D21-Q23 VanDerWaalsContact C-N 3.29Å; Q23-A25 PolarHBondContact O-N 2.86Å; Q23-D70 HydrophobicContact CG-CB 3.76Å; Q23-D70 PolarHBondContact N-O 2.86Å; Q23-D70 PolarHBondContact NE2-OD2 3.46Å; Q23-V71 PolarHBondContact N-O 3.17Å; Q23-D73 HydrophobicContact CB-CB 4.08Å; Q23-H107 PolarHBondContact NE2-CD2 2.76Å; Q23-H107 PolarHBondContact NE2-CE1 3.15Å; Q23-H107 PolarHBondContact NE2-NE2 3.06Å; Q23-I290 HydrophobicContact CB-CB 3.86Å; Q23-I290 HydrophobicContact CB-CD1 4.01Å; Q23-I290 HydrophobicContact CB-CG1 3.77Å; Q23-I290 HydrophobicContact CB-CG2 4.33Å; Q23-I290 HydrophobicContact CG-CB 4.35Å; Q23-I290 HydrophobicContact CG-CG2 4.28Å
24Y98.9Very high95.7Very high23 Ų2335.5 Ų35.59%0.0919%0.185CC..BIsolated β-bridgetrans-62.8136178.3173.1-109000111.8I22 Y41 L45 V71 I72 D73 N76 A85 T88 V89I22-Y24 PolarHBondContact O-N 2.94Å; I22-Y24 VanDerWaalsContact O-N 3.11Å; Y24-Y41 WeakPolarHBondContact CD2-O 3.38Å; Y24-L45 HydrophobicContact CD2-CB 3.68Å; Y24-L45 HydrophobicContact CD2-CD2 4.48Å; Y24-L45 HydrophobicContact CD2-CG 4.46Å; Y24-L45 HydrophobicContact CE2-CB 3.85Å; Y24-L45 HydrophobicContact CE2-CD2 3.98Å; Y24-L45 HydrophobicContact CE2-CG 4.42Å; Y24-V71 PolarHBondContact N-O 2.91Å; Y24-V71 VanDerWaalsContact N-O 3.09Å; Y24-I72 WeakPolarHBondContact O-CA 3.3Å; Y24-D73 PolarHBondContact O-N 3.35Å; Y24-N76 PolarHBondContact O-ND2 3.38Å; Y24-A85 HydrophobicContact CD1-CB 4.03Å; Y24-A85 HydrophobicContact CE1-CB 4.24Å; Y24-T88 HydrophobicContact CD1-CG2 4.45Å; Y24-T88 HydrophobicContact CE1-CG2 3.73Å; Y24-V89 HydrophobicContact CD1-CG2 3.81Å; Y24-V89 HydrophobicContact CG-CG2 3.87Å
25A98.7Very high95.1Very high0 Ų044.2 Ų44.20%022%0.218CC..  trans-151.9144164.300000110.1Q23 I27 Y41 D73Q23-A25 PolarHBondContact O-N 2.86Å; A25-I27 HydrophobicContact CB-CD1 4.02Å; A25-I27 HydrophobicContact CB-CG1 3.83Å; A25-I27 PolarHBondContact O-N 3.39Å; A25-Y41 HydrophobicContact CB-CD1 4.21Å; A25-Y41 HydrophobicContact CB-CG 4.37Å; A25-Y41 PolarHBondContact N-O 3.21Å; A25-Y41 CarbonylContact O-C 3.59Å; A25-Y41 VanDerWaalsContact O-CB 3.25Å; A25-Y41 WeakPolarHBondContact O-CB 3.41Å; A25-D73 HydrophobicContact CB-CB 3.97Å
26D98.3Very high94.7Very high105 Ų10548 Ų4856%0.56124%0.241SC*.SBendtrans-82.461.7177.1-173.214.9000111.6R42D26-R42 PolarHBondContact O-NH2 2.81Å; D26-R42 IonicContact OD1-CZ 2.96Å; D26-R42 IonicContact OD1-NE 3.78Å; D26-R42 PolarHBondContact OD1-NE 3.43Å; D26-R42 IonicContact OD1-NH2 3.53Å; D26-R42 PolarHBondContact OD1-NH2 3.22Å
27I97.8Very high94.4Very high42 Ų4253 Ų5322%0.21526%0.26CS..SBendtrans-135.6165.3-179.462.5176.3000110.5A25 Y41 R42 F75A25-I27 HydrophobicContact CB-CD1 4.02Å; A25-I27 HydrophobicContact CB-CG1 3.83Å; A25-I27 PolarHBondContact O-N 3.39Å; I27-Y41 HydrophobicContact CD1-CD1 4.23Å; I27-Y41 HydrophobicContact CD1-CD2 3.66Å; I27-Y41 HydrophobicContact CD1-CE1 4.36Å; I27-Y41 HydrophobicContact CD1-CE2 3.77Å; I27-Y41 HydrophobicContact CD1-CG 3.9Å; I27-Y41 HydrophobicContact CG1-CD1 4.44Å; I27-Y41 HydrophobicContact CG1-CD2 3.55Å; I27-Y41 HydrophobicContact CG1-CE2 4.17Å; I27-Y41 HydrophobicContact CG1-CG 3.71Å; I27-R42 VanDerWaalsContact C-CZ 3.41Å; I27-R42 PolarHBondContact O-NH1 3.11Å; I27-F75 HydrophobicContact CD1-CB 3.95Å; I27-F75 HydrophobicContact CD1-CD2 3.58Å; I27-F75 HydrophobicContact CD1-CG 4.26Å
28D98.1Very high94.3Very high122 Ų12256.8 Ų56.865%0.65228%0.277SS*.  trans-66.7153.4175.2-65.4-17.2000111.4G30 Y41 R42D28-G30 PolarHBondContact O-N 2.88Å; D28-Y41 VanDerWaalsContact O-CD2 3.29Å; D28-Y41 WeakPolarHBondContact O-CD2 3.23Å; D28-R42 IonicContact OD1-CZ 3.83Å; D28-R42 IonicContact OD1-NH1 3.81Å; D28-R42 PolarHBondContact OD1-NH1 3.18Å; D28-R42 IonicContact OD1-NH2 2.95Å
29D98.1Very high94.3Very high66 Ų6658.7 Ų58.735%0.35328%0.284SS..  trans-50.8138.9175.8-65.7-10.2000111.6K38 R39 Y40D29-K38 WeakPolarHBondContact OD2-CE 3.43Å; D29-K38 IonicContact OD2-NZ 3.94Å; D29-K38 PolarHBondContact OD2-NZ 2.93Å; D29-R39 CarbonylContact C-O 3.47Å; D29-R39 VanDerWaalsContact CA-O 3.29Å; D29-R39 WeakPolarHBondContact CA-O 3.49Å; D29-R39 WeakPolarHBondContact CB-O 3.22Å; D29-Y40 WeakPolarHBondContact OD1-CA 3.3Å; D29-Y40 WeakPolarHBondContact OD2-CD1 3.37Å
30G96.4Very high94.3Very high16 Ų1660 Ų6017%0.16529%0.289CS..EExtended strand (participates in β ladder)trans-126.7-157-178.700000112.1D28 K38 R39D28-G30 PolarHBondContact O-N 2.88Å; G30-K38 WeakPolarHBondContact O-CA 3.39Å; G30-K38 WeakPolarHBondContact O-CG 3.16Å; G30-R39 PolarHBondContact N-O 2.95Å; G30-R39 PolarHBondContact O-N 2.75Å
31F94.4Very high94.3Very high99 Ų9960 Ų6043%0.43429%0.289SS..EExtended strand (participates in β ladder)trans-135.6159.9174.3-66.3-96.5000110.1R35 R37 K38F31-R35 HydrophobicContact CB-CB 4.44Å; F31-R35 HydrophobicContact CB-CG 4.48Å; F31-R37 CarbonylContact C-O 3.44Å; F31-R37 WeakPolarHBondContact CA-O 3.37Å; F31-R37 WeakPolarHBondContact CB-O 3.26Å; F31-R37 WeakPolarHBondContact CD1-O 3.5Å; F31-K38 HydrophobicContact CD1-CB 4.2Å; F31-K38 HydrophobicContact CE1-CB 4Å; F31-K38 HydrophobicContact CE1-CG 4.34Å; F31-K38 HydrophobicContact CZ-CG 4.48Å
32N87.9Confident94.3Very high24 Ų2465 Ų6513%0.12831%0.308CS..  trans-60168.5165.271.2-14.8000111.3S34 R35 T36 R37N32-S34 VanDerWaalsContact C-N 3.28Å; N32-S34 PolarHBondContact ND2-OG 3.48Å; N32-S34 PolarHBondContact O-N 2.72Å; N32-R35 WeakPolarHBondContact O-CA 3.19Å; N32-R35 PolarHBondContact O-N 2.85Å; N32-R35 WeakPolarHBondContact OD1-CA 3.33Å; N32-R35 PolarHBondContact OD1-N 3.26Å; N32-T36 PolarHBondContact ND2-OG1 3.06Å; N32-T36 PolarHBondContact OD1-N 3.42Å; N32-R37 HydrophobicContact CB-CB 4.27Å; N32-R37 PolarHBondContact N-O 2.93Å; N32-R37 PolarHBondContact OD1-N 3.35Å; N32-R37 PolarHBondContact OD1-O 2.92Å
33F77.2Confident94.2Very high159 Ų15966.3 Ų66.370%0.69732%0.317SS*.THydrogen-bonded Turntrans-54.1-41.6-175.8-178.6-100.2000113.4R35F33-R35 PolarHBondContact O-N 2.97Å
34S78Confident94.2Very high74 Ų7466.2 Ų66.252%0.51732%0.317SS..THydrogen-bonded Turntrans-79.7-0178.855.10000114.3N32 T36N32-S34 VanDerWaalsContact C-N 3.28Å; N32-S34 PolarHBondContact ND2-OG 3.48Å; N32-S34 PolarHBondContact O-N 2.72Å; S34-T36 WeakPolarHBondContact O-CG2 2.95Å; S34-T36 PolarHBondContact O-N 3.2Å; S34-T36 PolarHBondContact OG-OG1 3.44Å; S34-T36 VanDerWaalsContact OG-OG1 3.1Å
35R85.8Confident94.2Very high192 Ų19266.2 Ų66.273%0.72532%0.318SS*.SBendtrans56.928.4-178.2-56.5-172.965.3147.33.2114.6F31 N32 F33F31-R35 HydrophobicContact CB-CB 4.44Å; F31-R35 HydrophobicContact CB-CG 4.48Å; N32-R35 WeakPolarHBondContact O-CA 3.19Å; N32-R35 PolarHBondContact O-N 2.85Å; N32-R35 WeakPolarHBondContact OD1-CA 3.33Å; N32-R35 PolarHBondContact OD1-N 3.26Å; F33-R35 PolarHBondContact O-N 2.97Å
36T88.9Confident94.2Very high85 Ų8570.6 Ų70.652%0.52134%0.337SS..  trans-101.6-16-179.460.70000113.6N32 S34N32-T36 PolarHBondContact ND2-OG1 3.06Å; N32-T36 PolarHBondContact OD1-N 3.42Å; S34-T36 WeakPolarHBondContact O-CG2 2.95Å; S34-T36 PolarHBondContact O-N 3.2Å; S34-T36 PolarHBondContact OG-OG1 3.44Å; S34-T36 VanDerWaalsContact OG-OG1 3.1Å
37R92.3Very high94.2Very high104 Ų10465.8 Ų65.839%0.39231%0.311SS..SBendtrans-131.6135.3179.9-61.5-71.4-173.6-88.4-4.8110F31 N32 D272 E291F31-R37 CarbonylContact C-O 3.44Å; F31-R37 WeakPolarHBondContact CA-O 3.37Å; F31-R37 WeakPolarHBondContact CB-O 3.26Å; F31-R37 WeakPolarHBondContact CD1-O 3.5Å; N32-R37 HydrophobicContact CB-CB 4.27Å; N32-R37 PolarHBondContact N-O 2.93Å; N32-R37 PolarHBondContact OD1-N 3.35Å; N32-R37 PolarHBondContact OD1-O 2.92Å; R37-D272 IonicContact CZ-OD2 2.98Å; R37-D272 IonicContact NE-OD1 3.64Å; R37-D272 PolarHBondContact NE-OD1 3.44Å; R37-D272 IonicContact NE-OD2 2.74Å; R37-D272 PolarHBondContact NE-OD2 2.99Å; R37-D272 IonicContact NH2-OD1 3.75Å; R37-D272 IonicContact NH2-OD2 3.83Å; R37-D272 PolarHBondContact NH2-OD2 2.8Å; R37-E291 HydrophobicContact CB-CG 4.29Å; R37-E291 VanDerWaalsContact CB-OE2 3.25Å; R37-E291 WeakPolarHBondContact CB-OE2 3.24Å; R37-E291 VanDerWaalsContact CG-OE2 3.31Å; R37-E291 WeakPolarHBondContact CG-OE2 3.35Å
38K97.1Very high94.2Very high80 Ų8063.8 Ų63.835%0.34830%0.301SS..EExtended strand (participates in β ladder)trans-85.5136.4177.5-172174.2173.5-164.40109.3D29 G30 F31 Y40D29-K38 WeakPolarHBondContact OD2-CE 3.43Å; D29-K38 IonicContact OD2-NZ 3.94Å; D29-K38 PolarHBondContact OD2-NZ 2.93Å; G30-K38 WeakPolarHBondContact O-CA 3.39Å; G30-K38 WeakPolarHBondContact O-CG 3.16Å; F31-K38 HydrophobicContact CD1-CB 4.2Å; F31-K38 HydrophobicContact CE1-CB 4Å; F31-K38 HydrophobicContact CE1-CG 4.34Å; F31-K38 HydrophobicContact CZ-CG 4.48Å; K38-Y40 HydrophobicContact CB-CE2 4.26Å; K38-Y40 HydrophobicContact CD-CE1 3.72Å; K38-Y40 HydrophobicContact CG-CE1 4.16Å; K38-Y40 HydrophobicContact CG-CE2 4.28Å
39R98.3Very high94.2Very high40 Ų4060.3 Ų60.315%0.15128%0.281CS..EExtended strand (participates in β ladder)trans-110.6130.7177.8-69.9-171.7175.5-169.72110.7D29 G30 Y41 D73 I290 E291D29-R39 CarbonylContact C-O 3.47Å; D29-R39 VanDerWaalsContact CA-O 3.29Å; D29-R39 WeakPolarHBondContact CA-O 3.49Å; D29-R39 WeakPolarHBondContact CB-O 3.22Å; G30-R39 PolarHBondContact N-O 2.95Å; G30-R39 PolarHBondContact O-N 2.75Å; R39-Y41 HydrophobicContact CB-CE1 4.13Å; R39-Y41 HydrophobicContact CB-CE2 4.08Å; R39-D73 IonicContact NH1-OD2 3.91Å; R39-I290 CarbonylContact C-O 3.51Å; R39-I290 WeakPolarHBondContact CA-O 3.29Å; R39-I290 HydrophobicContact CB-CD1 4.07Å; R39-I290 HydrophobicContact CB-CG1 3.86Å; R39-I290 HydrophobicContact CG-CG1 3.94Å; R39-E291 HydrophobicContact CG-CG 3.94Å; R39-E291 IonicContact NE-OE1 2.75Å; R39-E291 PolarHBondContact NE-OE1 2.83Å; R39-E291 IonicContact NH2-OE1 3.6Å
40Y98.5Very high94.2Very high26 Ų2659 Ų5910%0.10227%0.274CS..  trans-111.170.3-172.1-57.1-89.1000112D29 K38 R42 S43 S44 I290 T292 R293 P294D29-Y40 WeakPolarHBondContact OD1-CA 3.3Å; D29-Y40 WeakPolarHBondContact OD2-CD1 3.37Å; K38-Y40 HydrophobicContact CB-CE2 4.26Å; K38-Y40 HydrophobicContact CD-CE1 3.72Å; K38-Y40 HydrophobicContact CG-CE1 4.16Å; K38-Y40 HydrophobicContact CG-CE2 4.28Å; Y40-R42 PolarHBondContact O-N 2.82Å; Y40-S43 PolarHBondContact O-N 3.18Å; Y40-S43 VanDerWaalsContact O-N 3.17Å; Y40-S44 PolarHBondContact O-N 3Å; Y40-I290 PolarHBondContact N-O 3.08Å; Y40-T292 WeakPolarHBondContact CD2-O 3.38Å; Y40-R293 HydrophobicContact CE2-CG 4.18Å; Y40-P294 HydrophobicContact CD1-CG 4.11Å; Y40-P294 HydrophobicContact CE1-CG 4.46Å
41Y98.6Very high94.3Very high2 Ų258.2 Ų58.21%0.00827%0.266CS..THydrogen-bonded Turntrans-58.7-43.3-166.9-57.9-76.1000115.8Y24 A25 I27 D28 R39 S44 D73 F75 I290Y24-Y41 WeakPolarHBondContact CD2-O 3.38Å; A25-Y41 HydrophobicContact CB-CD1 4.21Å; A25-Y41 HydrophobicContact CB-CG 4.37Å; A25-Y41 PolarHBondContact N-O 3.21Å; A25-Y41 CarbonylContact O-C 3.59Å; A25-Y41 VanDerWaalsContact O-CB 3.25Å; A25-Y41 WeakPolarHBondContact O-CB 3.41Å; I27-Y41 HydrophobicContact CD1-CD1 4.23Å; I27-Y41 HydrophobicContact CD1-CD2 3.66Å; I27-Y41 HydrophobicContact CD1-CE1 4.36Å; I27-Y41 HydrophobicContact CD1-CE2 3.77Å; I27-Y41 HydrophobicContact CD1-CG 3.9Å; I27-Y41 HydrophobicContact CG1-CD1 4.44Å; I27-Y41 HydrophobicContact CG1-CD2 3.55Å; I27-Y41 HydrophobicContact CG1-CE2 4.17Å; I27-Y41 HydrophobicContact CG1-CG 3.71Å; D28-Y41 VanDerWaalsContact O-CD2 3.29Å; D28-Y41 WeakPolarHBondContact O-CD2 3.23Å; R39-Y41 HydrophobicContact CB-CE1 4.13Å; R39-Y41 HydrophobicContact CB-CE2 4.08Å; Y41-S44 PolarHBondContact O-OG 2.82Å; Y41-D73 HydrophobicContact CD1-CB 4.03Å; Y41-D73 HydrophobicContact CE1-CB 4.07Å; Y41-D73 WeakPolarHBondContact CE1-OD2 3.38Å; Y41-F75 HydrophobicContact CE1-CD2 4.28Å; Y41-F75 AromaticContact CZ-CD2 3.92Å; Y41-F75 AromaticContact CZ-CE2 3.95Å; Y41-F75 WeakPolarHBondContact OH-CE2 3.4Å; Y41-I290 HydrophobicContact CD1-CD1 3.58Å; Y41-I290 HydrophobicContact CE1-CD1 4.01Å; Y41-I290 HydrophobicContact CG-CD1 4.15Å
42R98.5Very high94.4Very high104 Ų10453.9 Ų53.939%0.39225%0.247SC..THydrogen-bonded Turntrans-76.6-35.9176.9-69.1-175.9-173.61101.7112.1D26 I27 D28 Y40 S44 L45D26-R42 PolarHBondContact O-NH2 2.81Å; D26-R42 IonicContact OD1-CZ 2.96Å; D26-R42 IonicContact OD1-NE 3.78Å; D26-R42 PolarHBondContact OD1-NE 3.43Å; D26-R42 IonicContact OD1-NH2 3.53Å; D26-R42 PolarHBondContact OD1-NH2 3.22Å; I27-R42 VanDerWaalsContact C-CZ 3.41Å; I27-R42 PolarHBondContact O-NH1 3.11Å; D28-R42 IonicContact OD1-CZ 3.83Å; D28-R42 IonicContact OD1-NH1 3.81Å; D28-R42 PolarHBondContact OD1-NH1 3.18Å; D28-R42 IonicContact OD1-NH2 2.95Å; Y40-R42 PolarHBondContact O-N 2.82Å; R42-S44 PolarHBondContact O-N 2.76Å; R42-L45 PolarHBondContact O-N 3.38Å
43S98.1Very high94.8Very high27 Ų2757.7 Ų57.719%0.18926%0.264CS..Hα-helixtrans-67.3-28.7-177.7-51.40000111.6Y40 L45 K46 L47 P294Y40-S43 PolarHBondContact O-N 3.18Å; Y40-S43 VanDerWaalsContact O-N 3.17Å; S43-L45 PolarHBondContact O-N 3.24Å; S43-K46 WeakPolarHBondContact O-CA 3.01Å; S43-K46 WeakPolarHBondContact O-CB 3.27Å; S43-K46 PolarHBondContact O-N 2.83Å; S43-L47 WeakPolarHBondContact O-CG 3.25Å; S43-L47 PolarHBondContact O-N 2.98Å; S43-P294 WeakPolarHBondContact OG-CG 3.38Å
44S98.5Very high95.7Very high1 Ų152.4 Ų52.41%0.00725%0.247CC..Hα-helixtrans-60-30.917869.40000113.7I22 Y40 Y41 R42 L47 L48I22-S44 WeakPolarHBondContact O-CB 3.31Å; I22-S44 PolarHBondContact O-OG 3.01Å; Y40-S44 PolarHBondContact O-N 3Å; Y41-S44 PolarHBondContact O-OG 2.82Å; R42-S44 PolarHBondContact O-N 2.76Å; S44-L47 PolarHBondContact O-N 3.04Å; S44-L48 PolarHBondContact O-N 3.06Å
45L98.5Very high96.5Very high22 Ų2249 Ų4912%0.11522%0.223CC..Hα-helixtrans-65.6-40.4171.9-17069.9000111.4Y24 R42 S43 L47 L48 Q49 T88 V89 E92Y24-L45 HydrophobicContact CD2-CB 3.68Å; Y24-L45 HydrophobicContact CD2-CD2 4.48Å; Y24-L45 HydrophobicContact CD2-CG 4.46Å; Y24-L45 HydrophobicContact CE2-CB 3.85Å; Y24-L45 HydrophobicContact CE2-CD2 3.98Å; Y24-L45 HydrophobicContact CE2-CG 4.42Å; R42-L45 PolarHBondContact O-N 3.38Å; S43-L45 PolarHBondContact O-N 3.24Å; L45-L47 VanDerWaalsContact C-N 3.34Å; L45-L48 WeakPolarHBondContact O-CB 3.24Å; L45-L48 PolarHBondContact O-N 2.92Å; L45-Q49 WeakPolarHBondContact O-CG 3.34Å; L45-Q49 PolarHBondContact O-N 3.44Å; L45-T88 HydrophobicContact CD1-CG2 4.13Å; L45-T88 HydrophobicContact CD2-CG2 3.62Å; L45-V89 HydrophobicContact CD1-CG2 4.14Å; L45-E92 HydrophobicContact CD1-CG 3.62Å; L45-E92 HydrophobicContact CG-CG 4.33Å
46K98.2Very high96.9Very high92 Ų9242.8 Ų42.840%0.421%0.208SC..Hα-helixtrans-67.2-37.1176.2-178.655.3-173.2147.20111.5S43 Q49 N50 E53S43-K46 WeakPolarHBondContact O-CA 3.01Å; S43-K46 WeakPolarHBondContact O-CB 3.27Å; S43-K46 PolarHBondContact O-N 2.83Å; K46-Q49 HydrophobicContact CD-CB 4.39Å; K46-Q49 WeakPolarHBondContact O-CB 3.05Å; K46-Q49 PolarHBondContact O-N 2.96Å; K46-N50 WeakPolarHBondContact CE-OD1 3.25Å; K46-N50 PolarHBondContact NZ-OD1 2.8Å; K46-N50 VanDerWaalsContact O-CG 3.26Å; K46-N50 PolarHBondContact O-N 2.8Å; K46-N50 PolarHBondContact O-OD1 2.78Å; K46-E53 IonicContact NZ-OE1 3.99Å
47L98.6Very high97Very high4 Ų445.3 Ų45.32%0.02122%0.219CC..Hα-helixtrans-67.9-36.3175.6-60.5-170000112.1S43 S44 L45 Q49 N50 A51 V289 T292 S296S43-L47 WeakPolarHBondContact O-CG 3.25Å; S43-L47 PolarHBondContact O-N 2.98Å; S44-L47 PolarHBondContact O-N 3.04Å; L45-L47 VanDerWaalsContact C-N 3.34Å; L47-Q49 VanDerWaalsContact C-N 3.35Å; L47-N50 PolarHBondContact O-N 2.89Å; L47-A51 PolarHBondContact O-N 2.85Å; L47-V289 HydrophobicContact CB-CG1 3.75Å; L47-V289 HydrophobicContact CD1-CG1 3.99Å; L47-V289 HydrophobicContact CG-CG1 4.42Å; L47-T292 HydrophobicContact CD1-CG2 3.77Å; L47-S296 WeakPolarHBondContact CD2-O 3.32Å
48L98.6Very high96.9Very high0 Ų042.4 Ų42.40%021%0.214CC..Hα-helixtrans-60.5-44.9168.9173.163.9000111.3I19 I22 S44 L45 N50 A51 L52 V89 E92 F93I19-L48 HydrophobicContact CD1-CD1 3.99Å; I22-L48 HydrophobicContact CD1-CD1 4.09Å; I22-L48 HydrophobicContact CD1-CD2 4.2Å; S44-L48 PolarHBondContact O-N 3.06Å; L45-L48 WeakPolarHBondContact O-CB 3.24Å; L45-L48 PolarHBondContact O-N 2.92Å; L48-N50 VanDerWaalsContact C-N 3.32Å; L48-N50 PolarHBondContact O-N 2.94Å; L48-A51 WeakPolarHBondContact O-CB 3.24Å; L48-A51 PolarHBondContact O-N 3.37Å; L48-L52 HydrophobicContact CD1-CD1 4.01Å; L48-L52 HydrophobicContact CD1-CG 4.08Å; L48-L52 HydrophobicContact CG-CD1 3.88Å; L48-L52 HydrophobicContact CG-CG 4.39Å; L48-L52 VanDerWaalsContact O-CG 3.32Å; L48-L52 WeakPolarHBondContact O-CG 3.24Å; L48-L52 PolarHBondContact O-N 3.21Å; L48-V89 HydrophobicContact CD2-CG1 3.64Å; L48-E92 HydrophobicContact CD2-CB 3.9Å; L48-E92 HydrophobicContact CD2-CG 4.36Å; L48-E92 HydrophobicContact CG-CB 4.43Å; L48-F93 HydrophobicContact CD1-CD1 4.48Å; L48-F93 HydrophobicContact CD1-CE1 3.73Å; L48-F93 HydrophobicContact CD1-CE2 4.29Å; L48-F93 HydrophobicContact CD1-CZ 3.62Å; L48-F93 HydrophobicContact CD2-CD2 4.41Å; L48-F93 HydrophobicContact CD2-CE2 4.04Å; L48-F93 HydrophobicContact CD2-CZ 4.22Å
49Q98.1Very high96.3Very high50 Ų5043.7 Ų43.723%0.23424%0.24CC..Hα-helixtrans-59.1-43.5176.3-73168.4-1400111.7L45 K46 L47 A51 L52 E53 E92L45-Q49 WeakPolarHBondContact O-CG 3.34Å; L45-Q49 PolarHBondContact O-N 3.44Å; K46-Q49 HydrophobicContact CD-CB 4.39Å; K46-Q49 WeakPolarHBondContact O-CB 3.05Å; K46-Q49 PolarHBondContact O-N 2.96Å; L47-Q49 VanDerWaalsContact C-N 3.35Å; Q49-A51 VanDerWaalsContact C-N 3.33Å; Q49-A51 PolarHBondContact O-N 2.96Å; Q49-L52 PolarHBondContact O-N 2.94Å; Q49-E53 WeakPolarHBondContact O-CB 3.07Å; Q49-E53 VanDerWaalsContact O-CG 3.29Å; Q49-E53 WeakPolarHBondContact O-CG 3.44Å; Q49-E53 PolarHBondContact O-N 2.99Å; Q49-E92 HydrophobicContact CG-CG 4.35Å; Q49-E92 VanDerWaalsContact CG-OE2 3.22Å; Q49-E92 WeakPolarHBondContact CG-OE2 3.4Å; Q49-E92 PolarHBondContact NE2-OE1 2.87Å; Q49-E92 PolarHBondContact NE2-OE2 2.91Å
50N97.6Very high95.7Very high38 Ų3844.9 Ų44.920%0.20325%0.252CS..Hα-helixtrans-58.9-44.1175.8-64.6-6.9000111.6K46 L47 L48 E53 S54 D297K46-N50 WeakPolarHBondContact CE-OD1 3.25Å; K46-N50 PolarHBondContact NZ-OD1 2.8Å; K46-N50 VanDerWaalsContact O-CG 3.26Å; K46-N50 PolarHBondContact O-N 2.8Å; K46-N50 PolarHBondContact O-OD1 2.78Å; L47-N50 PolarHBondContact O-N 2.89Å; L48-N50 VanDerWaalsContact C-N 3.32Å; L48-N50 PolarHBondContact O-N 2.94Å; N50-E53 PolarHBondContact O-N 3.36Å; N50-S54 VanDerWaalsContact O-CB 3.26Å; N50-S54 WeakPolarHBondContact O-CB 3.29Å; N50-S54 PolarHBondContact O-N 2.95Å; N50-D297 WeakPolarHBondContact CB-OD1 3.46Å; N50-D297 PolarHBondContact ND2-OD1 2.82Å
51A97.8Very high95.3Very high0 Ų049.6 Ų49.60%027%0.273CS..Hα-helixtrans-61.1-46.2176.800000111.9I19 L47 L48 Q49 S54 W55 Y299I19-A51 HydrophobicContact CD1-CB 4.16Å; L47-A51 PolarHBondContact O-N 2.85Å; L48-A51 WeakPolarHBondContact O-CB 3.24Å; L48-A51 PolarHBondContact O-N 3.37Å; Q49-A51 VanDerWaalsContact C-N 3.33Å; Q49-A51 PolarHBondContact O-N 2.96Å; A51-S54 PolarHBondContact O-N 2.8Å; A51-W55 HydrophobicContact CB-CE3 4.41Å; A51-W55 HydrophobicContact CB-CH2 4.11Å; A51-W55 HydrophobicContact CB-CZ2 4.41Å; A51-W55 HydrophobicContact CB-CZ3 4.09Å; A51-W55 WeakPolarHBondContact O-CB 3.44Å; A51-W55 VanDerWaalsContact O-CD2 3.27Å; A51-W55 VanDerWaalsContact O-CG 3.29Å; A51-W55 PolarHBondContact O-N 2.87Å; A51-Y299 HydrophobicContact CB-CD1 3.51Å; A51-Y299 HydrophobicContact CB-CD2 3.81Å; A51-Y299 HydrophobicContact CB-CE1 3.88Å; A51-Y299 HydrophobicContact CB-CE2 4.15Å; A51-Y299 HydrophobicContact CB-CG 3.49Å; A51-Y299 VanDerWaalsContact CB-CG 3.49Å
52L97.4Very high95.2Very high8 Ų849.9 Ų49.94%0.04228%0.275CS..Hα-helixtrans-65.4-43179.2-66.6168.6000112.3L48 Q49 W55 S56 I65 E92 F93 C96L48-L52 HydrophobicContact CD1-CD1 4.01Å; L48-L52 HydrophobicContact CD1-CG 4.08Å; L48-L52 HydrophobicContact CG-CD1 3.88Å; L48-L52 HydrophobicContact CG-CG 4.39Å; L48-L52 VanDerWaalsContact O-CG 3.32Å; L48-L52 WeakPolarHBondContact O-CG 3.24Å; L48-L52 PolarHBondContact O-N 3.21Å; Q49-L52 PolarHBondContact O-N 2.94Å; L52-W55 HydrophobicContact CD2-CE3 4.09Å; L52-W55 HydrophobicContact CD2-CZ3 4.16Å; L52-W55 PolarHBondContact O-N 2.79Å; L52-S56 VanDerWaalsContact O-CB 3.3Å; L52-S56 WeakPolarHBondContact O-CB 3.38Å; L52-S56 PolarHBondContact O-N 2.95Å; L52-I65 HydrophobicContact CD2-CD1 4.24Å; L52-E92 HydrophobicContact CD1-CB 3.8Å; L52-E92 WeakPolarHBondContact CD1-O 3.22Å; L52-F93 HydrophobicContact CD2-CD1 4.13Å; L52-F93 HydrophobicContact CD2-CE1 4.45Å; L52-C96 HydrophobicContact CD2-CB 3.89Å
53E96Very high95.2Very high103 Ų10349.5 Ų49.548%0.48128%0.281SS..Hα-helixtrans-59.8-49.2173.8-74.7170.4-165.800110.2K46 Q49 N50 W55 S56 D57K46-E53 IonicContact NZ-OE1 3.99Å; Q49-E53 WeakPolarHBondContact O-CB 3.07Å; Q49-E53 VanDerWaalsContact O-CG 3.29Å; Q49-E53 WeakPolarHBondContact O-CG 3.44Å; Q49-E53 PolarHBondContact O-N 2.99Å; N50-E53 PolarHBondContact O-N 3.36Å; E53-W55 PolarHBondContact O-N 2.95Å; E53-S56 PolarHBondContact O-N 2.89Å; E53-S56 VanDerWaalsContact O-N 3.17Å; E53-D57 WeakPolarHBondContact O-CB 3.32Å; E53-D57 PolarHBondContact O-N 3.22Å
54S95.4Very high95.1Very high48 Ų4848.6 Ų48.634%0.33627%0.273SS..Hα-helixtrans-59.7-42.6178.2177.80000112.9N50 A51 S58 Y299N50-S54 VanDerWaalsContact O-CB 3.26Å; N50-S54 WeakPolarHBondContact O-CB 3.29Å; N50-S54 PolarHBondContact O-N 2.95Å; A51-S54 PolarHBondContact O-N 2.8Å; S54-S58 WeakPolarHBondContact O-CB 3.44Å; S54-S58 PolarHBondContact O-N 3.14Å; S54-S58 VanDerWaalsContact O-N 3.08Å; S54-Y299 WeakPolarHBondContact CB-OH 3.43Å; S54-Y299 PolarHBondContact OG-OH 3.21Å
55W96.4Very high95.1Very high4 Ų448.6 Ų48.62%0.01527%0.273CS..Hα-helixtrans-69.5-35.6176.6-69-32.6000112.5I19 A51 L52 E53 P62 I65 Y299 T301I19-W55 HydrophobicContact CB-CH2 4.23Å; I19-W55 HydrophobicContact CG2-CH2 4.34Å; A51-W55 HydrophobicContact CB-CE3 4.41Å; A51-W55 HydrophobicContact CB-CH2 4.11Å; A51-W55 HydrophobicContact CB-CZ2 4.41Å; A51-W55 HydrophobicContact CB-CZ3 4.09Å; A51-W55 WeakPolarHBondContact O-CB 3.44Å; A51-W55 VanDerWaalsContact O-CD2 3.27Å; A51-W55 VanDerWaalsContact O-CG 3.29Å; A51-W55 PolarHBondContact O-N 2.87Å; L52-W55 HydrophobicContact CD2-CE3 4.09Å; L52-W55 HydrophobicContact CD2-CZ3 4.16Å; L52-W55 PolarHBondContact O-N 2.79Å; E53-W55 PolarHBondContact O-N 2.95Å; W55-P62 HydrophobicContact CB-CG 3.95Å; W55-P62 HydrophobicContact CD2-CG 4.22Å; W55-P62 HydrophobicContact CG-CG 3.69Å; W55-I65 HydrophobicContact CE3-CD1 3.72Å; W55-I65 HydrophobicContact CE3-CG1 4.18Å; W55-I65 HydrophobicContact CH2-CG2 4.01Å; W55-I65 HydrophobicContact CZ3-CD1 3.65Å; W55-I65 HydrophobicContact CZ3-CG1 4.01Å; W55-I65 HydrophobicContact CZ3-CG2 4.03Å; W55-Y299 AromaticContact CE2-CD2 3.74Å; W55-Y299 AromaticContact CZ2-CD2 3.66Å; W55-Y299 HydrophobicContact CZ2-CD2 3.66Å; W55-Y299 HydrophobicContact CZ2-CG 4.27Å; W55-Y299 AromaticContact NE1-CD2 3.71Å; W55-Y299 AromaticContact NE1-CE2 3.88Å; W55-T301 PolarHBondContact NE1-OG1 2.98Å
56S93.3Very high95.2Very high60 Ų6047.6 Ų47.642%0.4227%0.268SS..Hα-helixtrans-67.4-40.9177.7178.50000112.3L52 E53 K61L52-S56 VanDerWaalsContact O-CB 3.3Å; L52-S56 WeakPolarHBondContact O-CB 3.38Å; L52-S56 PolarHBondContact O-N 2.95Å; E53-S56 PolarHBondContact O-N 2.89Å; E53-S56 VanDerWaalsContact O-N 3.17Å; S56-K61 WeakPolarHBondContact O-CE 3.5Å; S56-K61 PolarHBondContact O-NZ 2.82Å
57D91.8Very high95.2Very high139 Ų13943.2 Ų43.274%0.74325%0.249SC*.Hα-helixtrans-85.1-16.3-176-71.2-9000113.2E53E53-D57 WeakPolarHBondContact O-CB 3.32Å; E53-D57 PolarHBondContact O-N 3.22Å
58S89Confident95.2Very high42 Ų4243.1 Ų43.129%0.29425%0.248SC..SBendtrans-62.6141.5176.7-179.90000112.1S54 V60 K61S54-S58 WeakPolarHBondContact O-CB 3.44Å; S54-S58 PolarHBondContact O-N 3.14Å; S54-S58 VanDerWaalsContact O-N 3.08Å; S58-V60 VanDerWaalsContact CB-O 3.3Å; S58-V60 WeakPolarHBondContact CB-O 3.42Å; S58-V60 PolarHBondContact O-N 3.37Å; S58-V60 PolarHBondContact OG-N 3.41Å; S58-V60 VanDerWaalsContact OG-N 3.13Å; S58-V60 PolarHBondContact OG-O 3.09Å; S58-K61 WeakPolarHBondContact O-CG 3.47Å
59A85.8Confident95.2Very high108 Ų10843.1 Ų43.189%0.89325%0.248SC*.SBendtrans-64.5-30.6170.700000112
60V84.5Confident95.2Very high65 Ų6540.8 Ų40.839%0.39424%0.237SC..SBendtrans-106.7108.7174.6-177.50000107.8P12 T15 S58P12-V60 HydrophobicContact CG-CG1 4.5Å; T15-V60 HydrophobicContact CG2-CG1 3.46Å; T15-V60 VanDerWaalsContact CG2-CG1 3.46Å; S58-V60 VanDerWaalsContact CB-O 3.3Å; S58-V60 WeakPolarHBondContact CB-O 3.42Å; S58-V60 PolarHBondContact O-N 3.37Å; S58-V60 PolarHBondContact OG-N 3.41Å; S58-V60 VanDerWaalsContact OG-N 3.13Å; S58-V60 PolarHBondContact OG-O 3.09Å
61K91.4Very high95.3Very high124 Ų12439 Ų3954%0.53923%0.228SC..  trans-98.4136.9-174-61.3-169.7178.2-155.20110.8T15 S56 S58 D63T15-K61 PolarHBondContact OG1-O 3.21Å; S56-K61 WeakPolarHBondContact O-CE 3.5Å; S56-K61 PolarHBondContact O-NZ 2.82Å; S58-K61 WeakPolarHBondContact O-CG 3.47Å; K61-D63 PolarHBondContact O-N 3.42Å
62P96.4Very high95.3Very high8 Ų839 Ų395%0.05223%0.228CC..  trans-54.6133.2170.9-2836.9000113T15 W55 F64 V98T15-P62 WeakPolarHBondContact OG1-CA 3.43Å; W55-P62 HydrophobicContact CB-CG 3.95Å; W55-P62 HydrophobicContact CD2-CG 4.22Å; W55-P62 HydrophobicContact CG-CG 3.69Å; P62-F64 VanDerWaalsContact C-N 3.34Å; P62-F64 WeakPolarHBondContact CB-O 3.33Å; P62-V98 HydrophobicContact CB-CG1 4.46Å
63D96.9Very high95.4Very high97 Ų9738.6 Ų38.652%0.51923%0.226SC..SBendtrans-75-29.4169.8-62.7-74.5000111.4F14 T15 K61F14-D63 VanDerWaalsContact CA-OD2 3.31Å; F14-D63 WeakPolarHBondContact CA-OD2 3.2Å; F14-D63 WeakPolarHBondContact CB-OD2 3.41Å; T15-D63 PolarHBondContact N-OD2 2.92Å; T15-D63 WeakPolarHBondContact O-CB 3.29Å; T15-D63 PolarHBondContact O-N 3.08Å; K61-D63 PolarHBondContact O-N 3.42Å
64F97.9Very high95.5Very high8 Ų834.1 Ų34.14%0.03521%0.208CC..EExtended strand (participates in β ladder)trans-152.1170.2171.964.4-84.5000110.9F14 F16 G17 P62 L66 K99 H101 F142 P144 F150F14-F64 AromaticContact CD2-CE1 3.84Å; F14-F64 HydrophobicContact CD2-CE1 3.84Å; F14-F64 AromaticContact CE2-CE1 3.89Å; F14-F64 HydrophobicContact CE2-CE1 3.89Å; F14-F64 HydrophobicContact CE2-CZ 4.15Å; F16-F64 CarbonylContact C-O 3.59Å; F16-F64 WeakPolarHBondContact CA-O 3.47Å; F16-F64 HydrophobicContact CB-CD1 4.02Å; F16-F64 HydrophobicContact CB-CD2 3.81Å; F16-F64 HydrophobicContact CB-CE1 3.76Å; F16-F64 HydrophobicContact CB-CE2 3.54Å; F16-F64 HydrophobicContact CB-CG 4.05Å; F16-F64 HydrophobicContact CB-CZ 3.51Å; F16-F64 VanDerWaalsContact CB-O 3.28Å; F16-F64 WeakPolarHBondContact CB-O 3.45Å; F16-F64 HydrophobicContact CD1-CE1 4.36Å; F16-F64 HydrophobicContact CD1-CE2 4.37Å; F16-F64 AromaticContact CD1-CZ 3.82Å; F16-F64 HydrophobicContact CD1-CZ 3.82Å; F16-F64 HydrophobicContact CD2-CE2 4.23Å; F16-F64 HydrophobicContact CD2-CZ 4.47Å; F16-F64 HydrophobicContact CG-CE1 4.33Å; F16-F64 AromaticContact CG-CE2 3.82Å; F16-F64 HydrophobicContact CG-CE2 3.82Å; F16-F64 AromaticContact CG-CZ 3.7Å; F16-F64 HydrophobicContact CG-CZ 3.7Å; G17-F64 PolarHBondContact N-O 2.8Å; P62-F64 VanDerWaalsContact C-N 3.34Å; P62-F64 WeakPolarHBondContact CB-O 3.33Å; F64-L66 HydrophobicContact CD2-CD2 4.01Å; F64-L66 HydrophobicContact CD2-CG 4.27Å; F64-L66 HydrophobicContact CE2-CD1 4.45Å; F64-L66 HydrophobicContact CE2-CD2 3.69Å; F64-L66 HydrophobicContact CE2-CG 3.82Å; F64-K99 CarbonylContact C-O 3.59Å; F64-K99 VanDerWaalsContact CA-O 3.25Å; F64-K99 WeakPolarHBondContact CA-O 3.24Å; F64-K99 HydrophobicContact CB-CB 4.49Å; F64-K99 WeakPolarHBondContact CB-O 3.5Å; F64-H101 AromaticContact CD2-CD2 3.93Å; F64-F142 HydrophobicContact CD2-CE2 4.39Å; F64-F142 HydrophobicContact CD2-CZ 4.35Å; F64-F142 HydrophobicContact CE2-CE2 4.14Å; F64-F142 HydrophobicContact CE2-CZ 4.01Å; F64-F142 HydrophobicContact CZ-CE2 4.21Å; F64-F142 HydrophobicContact CZ-CZ 4.42Å; F64-P144 HydrophobicContact CD1-CB 4.05Å; F64-P144 HydrophobicContact CE1-CB 3.53Å; F64-P144 HydrophobicContact CE1-CG 3.81Å; F64-P144 HydrophobicContact CZ-CB 4.34Å; F64-P144 HydrophobicContact CZ-CG 4.19Å; F64-F150 HydrophobicContact CE2-CD1 4.45Å; F64-F150 HydrophobicContact CE2-CE1 4.28Å; F64-F150 HydrophobicContact CZ-CD1 4.37Å; F64-F150 HydrophobicContact CZ-CD2 4.34Å; F64-F150 HydrophobicContact CZ-CE1 4.02Å; F64-F150 AromaticContact CZ-CE2 3.99Å; F64-F150 HydrophobicContact CZ-CE2 3.99Å; F64-F150 AromaticContact CZ-CZ 3.82Å; F64-F150 HydrophobicContact CZ-CZ 3.82Å
65I98.4Very high95.6Very high1 Ų136.9 Ų36.91%0.00521%0.214CC..EExtended strand (participates in β ladder)trans-121.3134.8174.6-62.5163.4000109G17 L52 W55 V98 K99 V100 H101G17-I65 CarbonylContact O-C 3.44Å; G17-I65 WeakPolarHBondContact O-CA 3.38Å; L52-I65 HydrophobicContact CD2-CD1 4.24Å; W55-I65 HydrophobicContact CE3-CD1 3.72Å; W55-I65 HydrophobicContact CE3-CG1 4.18Å; W55-I65 HydrophobicContact CH2-CG2 4.01Å; W55-I65 HydrophobicContact CZ3-CD1 3.65Å; W55-I65 HydrophobicContact CZ3-CG1 4.01Å; W55-I65 HydrophobicContact CZ3-CG2 4.03Å; I65-V98 HydrophobicContact CD1-CB 4.43Å; I65-V98 HydrophobicContact CD1-CG1 4.33Å; I65-V98 HydrophobicContact CG1-CG1 4.09Å; I65-K99 PolarHBondContact N-O 2.83Å; I65-V100 HydrophobicContact CB-CG1 4.19Å; I65-V100 HydrophobicContact CB-CG2 4.27Å; I65-V100 HydrophobicContact CD1-CG2 4.32Å; I65-V100 HydrophobicContact CG2-CG1 4.16Å; I65-V100 CarbonylContact O-C 3.43Å; I65-V100 WeakPolarHBondContact O-CA 3.16Å; I65-H101 PolarHBondContact O-N 2.71Å
66L98.8Very high95.7Very high1 Ų137 Ų371%0.00521%0.214CC..EExtended strand (participates in β ladder)trans-95.7119.3164.7-63.1-175.2000109.2F16 G17 V18 I19 F64 L68 H101 F142 F150 V230 M266F16-L66 HydrophobicContact CD2-CD1 4.01Å; F16-L66 HydrophobicContact CD2-CG 4.08Å; F16-L66 HydrophobicContact CE2-CD1 3.79Å; F16-L66 HydrophobicContact CE2-CG 4.37Å; G17-L66 PolarHBondContact O-N 2.95Å; V18-L66 WeakPolarHBondContact CA-O 3.33Å; V18-L66 HydrophobicContact CB-CB 4.44Å; V18-L66 HydrophobicContact CG2-CB 4.1Å; I19-L66 PolarHBondContact N-O 2.92Å; F64-L66 HydrophobicContact CD2-CD2 4.01Å; F64-L66 HydrophobicContact CD2-CG 4.27Å; F64-L66 HydrophobicContact CE2-CD1 4.45Å; F64-L66 HydrophobicContact CE2-CD2 3.69Å; F64-L66 HydrophobicContact CE2-CG 3.82Å; L66-L68 HydrophobicContact CB-CD2 4.19Å; L66-H101 HydrophobicContact CD2-CB 3.82Å; L66-F142 HydrophobicContact CD2-CZ 4.33Å; L66-F150 HydrophobicContact CD1-CD1 4.11Å; L66-F150 HydrophobicContact CD1-CE1 3.95Å; L66-V230 HydrophobicContact CD1-CG1 4.36Å; L66-V230 HydrophobicContact CD1-CG2 3.9Å; L66-M266 HydrophobicContact CD1-SD 4.39Å
67Q98.7Very high95.9Very high0 Ų038.7 Ų38.70%021%0.214CC..EExtended strand (participates in β ladder)trans-108.4113.4170.2175.5-80.4-42.800108.4I19 I22 G69 V71 F93 V100 H101 H102 V103I19-Q67 HydrophobicContact CG2-CB 4.17Å; I19-Q67 HydrophobicContact CG2-CG 4.26Å; I19-Q67 CarbonylContact O-C 3.52Å; I19-Q67 WeakPolarHBondContact O-CA 3.28Å; I22-Q67 HydrophobicContact CD1-CG 4.27Å; Q67-G69 VanDerWaalsContact C-N 3.25Å; Q67-G69 PolarHBondContact NE2-O 2.91Å; Q67-G69 PolarHBondContact O-N 3.01Å; Q67-V71 HydrophobicContact CG-CG2 4.08Å; Q67-V71 VanDerWaalsContact OE1-CG2 3.24Å; Q67-F93 HydrophobicContact CB-CZ 4.42Å; Q67-F93 HydrophobicContact CG-CZ 4.24Å; Q67-V100 HydrophobicContact CB-CG1 4.04Å; Q67-H101 PolarHBondContact N-O 2.81Å; Q67-H102 PolarHBondContact OE1-ND1 2.76Å; Q67-V103 WeakPolarHBondContact O-CG2 3.17Å; Q67-V103 PolarHBondContact O-N 3.28Å
68L98.9Very high96.2Very high1 Ų137.3 Ų37.31%0.00521%0.213CC..  trans-84.933.1-162.6-57.2-176.2000115.3V18 I19 A20 L66 V103 V230 H232 M266 A267 L286V18-L68 HydrophobicContact CG2-CD1 3.79Å; V18-L68 HydrophobicContact CG2-CD2 4.31Å; V18-L68 HydrophobicContact CG2-CG 3.98Å; I19-L68 PolarHBondContact O-N 3.38Å; A20-L68 HydrophobicContact CB-CB 3.85Å; A20-L68 HydrophobicContact CB-CD1 4.23Å; A20-L68 HydrophobicContact CB-CG 4.36Å; L66-L68 HydrophobicContact CB-CD2 4.19Å; L68-V103 HydrophobicContact CD2-CG2 4.27Å; L68-V230 HydrophobicContact CD2-CG1 3.36Å; L68-H232 PolarHBondContact O-ND1 3.16Å; L68-M266 HydrophobicContact CD1-CB 4.49Å; L68-A267 WeakPolarHBondContact CD1-O 3.46Å; L68-L286 HydrophobicContact CD1-CB 4.08Å; L68-L286 HydrophobicContact CD1-CD2 4.48Å
69G98.7Very high96.4Very high0 Ų040.1 Ų40.10%023%0.225CC..SBendtrans88.1170.5-17800000114D21 Q67 V103D21-G69 PolarHBondContact N-O 2.88Å; Q67-G69 VanDerWaalsContact C-N 3.25Å; Q67-G69 PolarHBondContact NE2-O 2.91Å; Q67-G69 PolarHBondContact O-N 3.01Å; G69-V103 WeakPolarHBondContact CA-O 3.34Å
70D98.8Very high97Very high1 Ų138 Ų381%0.00521%0.213CC..  trans57.257.7-179.6-79.312.4000112.7D21 I22 Q23 G105 N106 H107 E108 H232D21-D70 CarbonylContact C-O 3.58Å; D21-D70 HydrophobicContact CB-CB 4.45Å; I22-D70 PolarHBondContact N-O 3.13Å; Q23-D70 HydrophobicContact CG-CB 3.76Å; Q23-D70 PolarHBondContact N-O 2.86Å; Q23-D70 PolarHBondContact NE2-OD2 3.46Å; D70-G105 VanDerWaalsContact OD1-C 3.29Å; D70-G105 VanDerWaalsContact OD1-CA 3.3Å; D70-G105 WeakPolarHBondContact OD1-CA 3.35Å; D70-N106 PolarHBondContact OD1-N 3.44Å; D70-N106 VanDerWaalsContact OD1-N 3.16Å; D70-N106 PolarHBondContact OD2-OD1 3.34Å; D70-H107 HydrophobicContact CB-CB 4.18Å; D70-H107 VanDerWaalsContact OD1-CB 3.31Å; D70-H107 WeakPolarHBondContact OD1-CB 3.46Å; D70-H107 IonicContact OD1-CD2 3.63Å; D70-H107 IonicContact OD1-CG 2.72Å; D70-H107 PolarHBondContact OD1-N 3.36Å; D70-H107 IonicContact OD2-CD2 3.11Å; D70-H107 PolarHBondContact OD2-CD2 2.72Å; D70-H107 IonicContact OD2-CG 3.64Å; D70-H107 IonicContact OD2-NE2 3.98Å; D70-E108 WeakPolarHBondContact CA-OE1 3.32Å; D70-E108 PolarHBondContact N-OE1 3.3Å; D70-E108 PolarHBondContact N-OE2 3.14Å; D70-H232 IonicContact OD1-CE1 2.67Å; D70-H232 IonicContact OD1-NE2 3.2Å; D70-H232 IonicContact OD2-CE1 3.93Å; D70-H232 IonicContact OD2-NE2 3.39Å
71V98.8Very high97.6Very high0 Ų035.7 Ų35.70%020%0.201CC..  trans-68-44.7179.6-179.70000111.6I22 Q23 Y24 Q67 V89 M90 E108 L122I22-V71 WeakPolarHBondContact CB-O 3.48Å; Q23-V71 PolarHBondContact N-O 3.17Å; Y24-V71 PolarHBondContact N-O 2.91Å; Y24-V71 VanDerWaalsContact N-O 3.09Å; Q67-V71 HydrophobicContact CG-CG2 4.08Å; Q67-V71 VanDerWaalsContact OE1-CG2 3.24Å; V71-V89 HydrophobicContact CG1-CB 3.91Å; V71-V89 HydrophobicContact CG1-CG1 3.42Å; V71-V89 VanDerWaalsContact CG1-CG1 3.42Å; V71-V89 HydrophobicContact CG1-CG2 4.28Å; V71-M90 HydrophobicContact CG1-CE 3.85Å; V71-E108 PolarHBondContact N-OE1 3Å; V71-L122 HydrophobicContact CG2-CD2 3.84Å
72I98.9Very high98Very high0 Ų030.2 Ų30.20%018%0.178CC..BIsolated β-bridgetrans-125.4149.3-179.163.9165.6000110.1Y24 S82 A85 L86 V89 H107 N111 F112Y24-I72 WeakPolarHBondContact O-CA 3.3Å; I72-S82 WeakPolarHBondContact CD1-O 3.36Å; I72-A85 HydrophobicContact CB-CB 4.31Å; I72-A85 HydrophobicContact CD1-CB 4.24Å; I72-A85 HydrophobicContact CG2-CB 4.06Å; I72-L86 HydrophobicContact CD1-CB 4.24Å; I72-V89 HydrophobicContact CG2-CG2 3.97Å; I72-H107 VanDerWaalsContact O-CB 3.26Å; I72-H107 WeakPolarHBondContact O-CB 3.43Å; I72-N111 HydrophobicContact CD1-CB 4.16Å; I72-F112 HydrophobicContact CD1-CE2 3.67Å; I72-F112 HydrophobicContact CD1-CZ 3.9Å; I72-F112 HydrophobicContact CG1-CE2 4.44Å
73D98.8Very high98.1Very high1 Ų134.7 Ų34.71%0.00520%0.198CC..  trans-74.3150.9-177.2-164.1-91.2000112.8Q23 Y24 A25 R39 Y41 F75 N76 H107 N111Q23-D73 HydrophobicContact CB-CB 4.08Å; Y24-D73 PolarHBondContact O-N 3.35Å; A25-D73 HydrophobicContact CB-CB 3.97Å; R39-D73 IonicContact NH1-OD2 3.91Å; Y41-D73 HydrophobicContact CD1-CB 4.03Å; Y41-D73 HydrophobicContact CE1-CB 4.07Å; Y41-D73 WeakPolarHBondContact CE1-OD2 3.38Å; D73-F75 PolarHBondContact O-N 3.11Å; D73-F75 VanDerWaalsContact OD1-CB 3.24Å; D73-F75 WeakPolarHBondContact OD1-CB 3.42Å; D73-F75 WeakPolarHBondContact OD1-CD2 3.11Å; D73-F75 WeakPolarHBondContact OD1-CG 3.29Å; D73-F75 PolarHBondContact OD1-N 3.25Å; D73-N76 PolarHBondContact N-ND2 3.48Å; D73-N76 WeakPolarHBondContact O-CB 3.25Å; D73-N76 PolarHBondContact O-N 3.38Å; D73-N76 VanDerWaalsContact O-N 3.17Å; D73-N76 PolarHBondContact O-ND2 2.92Å; D73-H107 WeakPolarHBondContact CA-ND1 3.42Å; D73-H107 IonicContact OD2-CE1 2.72Å; D73-H107 PolarHBondContact OD2-CE1 2.96Å; D73-H107 IonicContact OD2-ND1 3.47Å; D73-H107 PolarHBondContact OD2-ND1 2.87Å; D73-N111 PolarHBondContact O-ND2 3.45Å
74G97.9Very high98.1Very high9 Ų938 Ų389%0.09320%0.204CC..G310 helixtrans-61.7-25.4174.700000113.3N76 K77 P78 H107G74-N76 PolarHBondContact O-N 2.74Å; G74-N76 VanDerWaalsContact O-N 3.11Å; G74-K77 PolarHBondContact O-N 3.07Å; G74-P78 VanDerWaalsContact O-CD 3.28Å; G74-P78 WeakPolarHBondContact O-CD 3.41Å; G74-H107 PolarHBondContact N-ND1 3.22Å
75F97.8Very high98.2Very high106 Ų10637.8 Ų37.847%0.46520%0.203SC..G310 helixtrans-63.1-14.6175-68.2-17000113.8I27 Y41 D73 K77 N79I27-F75 HydrophobicContact CD1-CB 3.95Å; I27-F75 HydrophobicContact CD1-CD2 3.58Å; I27-F75 HydrophobicContact CD1-CG 4.26Å; Y41-F75 HydrophobicContact CE1-CD2 4.28Å; Y41-F75 AromaticContact CZ-CD2 3.92Å; Y41-F75 AromaticContact CZ-CE2 3.95Å; Y41-F75 WeakPolarHBondContact OH-CE2 3.4Å; D73-F75 PolarHBondContact O-N 3.11Å; D73-F75 VanDerWaalsContact OD1-CB 3.24Å; D73-F75 WeakPolarHBondContact OD1-CB 3.42Å; D73-F75 WeakPolarHBondContact OD1-CD2 3.11Å; D73-F75 WeakPolarHBondContact OD1-CG 3.29Å; D73-F75 PolarHBondContact OD1-N 3.25Å; F75-K77 VanDerWaalsContact C-N 3.28Å; F75-K77 PolarHBondContact O-N 2.8Å; F75-N79 PolarHBondContact O-ND2 3.03Å
76N98.6Very high98.2Very high5 Ų537.9 Ų37.93%0.02720%0.204CC..G310 helixtrans-66.4-30.8171.5-68.1-64.9000112.4Y24 D73 G74 N79 G80 A81 S82 A85 N111Y24-N76 PolarHBondContact O-ND2 3.38Å; D73-N76 PolarHBondContact N-ND2 3.48Å; D73-N76 WeakPolarHBondContact O-CB 3.25Å; D73-N76 PolarHBondContact O-N 3.38Å; D73-N76 VanDerWaalsContact O-N 3.17Å; D73-N76 PolarHBondContact O-ND2 2.92Å; G74-N76 PolarHBondContact O-N 2.74Å; G74-N76 VanDerWaalsContact O-N 3.11Å; N76-N79 PolarHBondContact O-N 3.35Å; N76-G80 PolarHBondContact O-N 3.2Å; N76-A81 HydrophobicContact CB-CB 4.29Å; N76-A81 PolarHBondContact O-N 2.9Å; N76-S82 PolarHBondContact O-N 2.73Å; N76-A85 HydrophobicContact CB-CB 4.26Å; N76-A85 VanDerWaalsContact CG-CB 3.49Å; N76-A85 WeakPolarHBondContact OD1-CB 3.49Å; N76-N111 WeakPolarHBondContact CB-OD1 3.49Å
77K97.9Very high98.2Very high97 Ų9740.9 Ų40.942%0.42222%0.22SC..THydrogen-bonded Turntrans-66.6-52.6-175.3-178.966.8160.1-156.20113.6G74 F75 N79 G80 S82 Y110 N111G74-K77 PolarHBondContact O-N 3.07Å; F75-K77 VanDerWaalsContact C-N 3.28Å; F75-K77 PolarHBondContact O-N 2.8Å; K77-N79 PolarHBondContact O-N 2.78Å; K77-G80 PolarHBondContact O-N 2.77Å; K77-S82 VanDerWaalsContact CA-OG 3.32Å; K77-S82 WeakPolarHBondContact CA-OG 2.91Å; K77-S82 PolarHBondContact N-OG 3.19Å; K77-Y110 WeakPolarHBondContact CB-O 3.29Å; K77-Y110 WeakPolarHBondContact CG-O 3.34Å; K77-N111 WeakPolarHBondContact CD-O 3.42Å; K77-N111 PolarHBondContact N-OD1 3.24Å; K77-N111 PolarHBondContact NZ-O 2.96Å
78P96.9Very high98.2Very high109 Ų10942 Ų4271%0.70823%0.227SC*.THydrogen-bonded Turntrans-60.2-26.4177-24.135.2000113.4G74 G80G74-P78 VanDerWaalsContact O-CD 3.28Å; G74-P78 WeakPolarHBondContact O-CD 3.41Å; P78-G80 VanDerWaalsContact C-N 3.34Å
79N93.9Very high98.2Very high102 Ų10242 Ų4255%0.54523%0.226SC..THydrogen-bonded Turntrans-87.73.3179.4-67.9-54.4000113.9F75 N76 K77 A81F75-N79 PolarHBondContact O-ND2 3.03Å; N76-N79 PolarHBondContact O-N 3.35Å; K77-N79 PolarHBondContact O-N 2.78Å; N79-A81 HydrophobicContact CB-CB 4.27Å; N79-A81 PolarHBondContact O-N 2.94Å
80G97.4Very high98.1Very high63 Ų6343.1 Ų43.165%0.64923%0.232SC*.THydrogen-bonded Turntrans59.727.7-175.800000113.2N76 K77 P78N76-G80 PolarHBondContact O-N 3.2Å; K77-G80 PolarHBondContact O-N 2.77Å; P78-G80 VanDerWaalsContact C-N 3.34Å
81A98.3Very high98.1Very high16 Ų1650.4 Ų50.413%0.13226%0.26CS..  trans-108.7-4.9-170.800000114.1N76 N79 Q83 R84 A85N76-A81 HydrophobicContact CB-CB 4.29Å; N76-A81 PolarHBondContact O-N 2.9Å; N79-A81 HydrophobicContact CB-CB 4.27Å; N79-A81 PolarHBondContact O-N 2.94Å; A81-Q83 PolarHBondContact O-N 2.88Å; A81-R84 PolarHBondContact O-N 2.76Å; A81-A85 PolarHBondContact O-N 2.84Å
82S98.6Very high98Very high10 Ų1052.3 Ų52.37%0.0727%0.268CS..Hα-helixtrans-48.8-50.7-173.3-51.50000113.7I72 N76 K77 A85 L86 N111I72-S82 WeakPolarHBondContact CD1-O 3.36Å; N76-S82 PolarHBondContact O-N 2.73Å; K77-S82 VanDerWaalsContact CA-OG 3.32Å; K77-S82 WeakPolarHBondContact CA-OG 2.91Å; K77-S82 PolarHBondContact N-OG 3.19Å; S82-A85 PolarHBondContact O-N 3.16Å; S82-L86 WeakPolarHBondContact O-CB 3.33Å; S82-L86 PolarHBondContact O-N 3.04Å; S82-N111 VanDerWaalsContact CB-OD1 3.25Å; S82-N111 WeakPolarHBondContact CB-OD1 3.18Å; S82-N111 PolarHBondContact OG-OD1 3.18Å
83Q98.5Very high97.9Very high101 Ų10152.8 Ų52.847%0.47227%0.271SS..Hα-helixtrans-65.3-43.7-179.8-170.162.452.400112A81 A85 L86 D87A81-Q83 PolarHBondContact O-N 2.88Å; Q83-A85 VanDerWaalsContact C-N 3.33Å; Q83-A85 PolarHBondContact O-N 3.1Å; Q83-L86 PolarHBondContact O-N 2.87Å; Q83-D87 PolarHBondContact NE2-OD1 2.88Å; Q83-D87 WeakPolarHBondContact O-CB 3.49Å; Q83-D87 PolarHBondContact O-N 3.01Å
84R98.6Very high97.6Very high167 Ų16756.7 Ų56.763%0.6330%0.303SS*.Hα-helixtrans-64.9-38.1179.5-69.3-173.2-62.3-152.7-2.7112.2A81 T88A81-R84 PolarHBondContact O-N 2.76Å; R84-T88 WeakPolarHBondContact O-CB 3.35Å; R84-T88 PolarHBondContact O-N 2.94Å; R84-T88 PolarHBondContact O-OG1 3.23Å
85A98.8Very high97.2Very high4 Ų460.4 Ų60.43%0.03333%0.328CS..Hα-helixtrans-65.2-45.9175.200000110.7Y24 I72 N76 A81 S82 Q83 T88 V89Y24-A85 HydrophobicContact CD1-CB 4.03Å; Y24-A85 HydrophobicContact CE1-CB 4.24Å; I72-A85 HydrophobicContact CB-CB 4.31Å; I72-A85 HydrophobicContact CD1-CB 4.24Å; I72-A85 HydrophobicContact CG2-CB 4.06Å; N76-A85 HydrophobicContact CB-CB 4.26Å; N76-A85 VanDerWaalsContact CG-CB 3.49Å; N76-A85 WeakPolarHBondContact OD1-CB 3.49Å; A81-A85 PolarHBondContact O-N 2.84Å; S82-A85 PolarHBondContact O-N 3.16Å; Q83-A85 VanDerWaalsContact C-N 3.33Å; Q83-A85 PolarHBondContact O-N 3.1Å; A85-T88 WeakPolarHBondContact O-CB 3.41Å; A85-T88 PolarHBondContact O-N 2.9Å; A85-V89 PolarHBondContact O-N 2.92Å; A85-V89 VanDerWaalsContact O-N 3.1Å
86L98.8Very high96.5Very high3 Ų356.1 Ų56.12%0.01631%0.311CS..Hα-helixtrans-60.2-50.1176.3-177.159.4000111.4I72 S82 Q83 T88 V89 M90 F112 L122I72-L86 HydrophobicContact CD1-CB 4.24Å; S82-L86 WeakPolarHBondContact O-CB 3.33Å; S82-L86 PolarHBondContact O-N 3.04Å; Q83-L86 PolarHBondContact O-N 2.87Å; L86-T88 PolarHBondContact O-N 3.3Å; L86-V89 PolarHBondContact O-N 3.02Å; L86-V89 VanDerWaalsContact O-N 3.16Å; L86-M90 HydrophobicContact CD1-CE 3.84Å; L86-M90 HydrophobicContact CD1-CG 3.82Å; L86-M90 HydrophobicContact CD1-SD 4.37Å; L86-M90 HydrophobicContact CG-CG 4.04Å; L86-M90 WeakPolarHBondContact O-CB 3.35Å; L86-M90 VanDerWaalsContact O-CG 3.24Å; L86-M90 WeakPolarHBondContact O-CG 3.31Å; L86-M90 PolarHBondContact O-N 2.84Å; L86-F112 HydrophobicContact CB-CZ 4.18Å; L86-F112 HydrophobicContact CD2-CE2 4.09Å; L86-F112 HydrophobicContact CD2-CZ 3.89Å; L86-L122 HydrophobicContact CD1-CD1 3.77Å; L86-L122 HydrophobicContact CD1-CD2 3.98Å; L86-L122 HydrophobicContact CD1-CG 3.82Å; L86-L122 HydrophobicContact CD2-CD1 4.34Å; L86-L122 HydrophobicContact CD2-CG 4.46Å
87D98.5Very high95.7Very high64 Ų6462.4 Ų62.434%0.34235%0.351SS..Hα-helixtrans-57.6-34.3177.7-65-15.4000111.7Q83 R91Q83-D87 PolarHBondContact NE2-OD1 2.88Å; Q83-D87 WeakPolarHBondContact O-CB 3.49Å; Q83-D87 PolarHBondContact O-N 3.01Å; D87-R91 VanDerWaalsContact O-CG 3.32Å; D87-R91 WeakPolarHBondContact O-CG 3.35Å; D87-R91 PolarHBondContact O-N 3.11Å; D87-R91 VanDerWaalsContact O-N 3.09Å
88T98.6Very high95.4Very high23 Ų2359.3 Ų59.314%0.14134%0.341CS..Hα-helixtrans-65.7-50.6177.2-60.60000111.2Y24 L45 R84 A85 L86 R91Y24-T88 HydrophobicContact CD1-CG2 4.45Å; Y24-T88 HydrophobicContact CE1-CG2 3.73Å; L45-T88 HydrophobicContact CD1-CG2 4.13Å; L45-T88 HydrophobicContact CD2-CG2 3.62Å; R84-T88 WeakPolarHBondContact O-CB 3.35Å; R84-T88 PolarHBondContact O-N 2.94Å; R84-T88 PolarHBondContact O-OG1 3.23Å; A85-T88 WeakPolarHBondContact O-CB 3.41Å; A85-T88 PolarHBondContact O-N 2.9Å; L86-T88 PolarHBondContact O-N 3.3Å; T88-R91 PolarHBondContact O-N 3.1Å; T88-R91 PolarHBondContact OG1-NH2 2.74Å
89V98.6Very high95.2Very high0 Ų058.8 Ų58.80%033%0.327CS..Hα-helixtrans-67.5-39.9179-179.10000111.7Y24 L45 L48 V71 I72 A85 L86 R91 E92 F93Y24-V89 HydrophobicContact CD1-CG2 3.81Å; Y24-V89 HydrophobicContact CG-CG2 3.87Å; L45-V89 HydrophobicContact CD1-CG2 4.14Å; L48-V89 HydrophobicContact CD2-CG1 3.64Å; V71-V89 HydrophobicContact CG1-CB 3.91Å; V71-V89 HydrophobicContact CG1-CG1 3.42Å; V71-V89 VanDerWaalsContact CG1-CG1 3.42Å; V71-V89 HydrophobicContact CG1-CG2 4.28Å; I72-V89 HydrophobicContact CG2-CG2 3.97Å; A85-V89 PolarHBondContact O-N 2.92Å; A85-V89 VanDerWaalsContact O-N 3.1Å; L86-V89 PolarHBondContact O-N 3.02Å; L86-V89 VanDerWaalsContact O-N 3.16Å; V89-R91 VanDerWaalsContact C-N 3.29Å; V89-R91 PolarHBondContact O-N 3.18Å; V89-E92 WeakPolarHBondContact O-CB 3.39Å; V89-E92 PolarHBondContact O-N 3.06Å; V89-E92 VanDerWaalsContact O-N 3.14Å; V89-F93 HydrophobicContact CG1-CD2 3.98Å; V89-F93 HydrophobicContact CG1-CE2 3.74Å; V89-F93 PolarHBondContact O-N 2.82Å
90M97.9Very high95.4Very high24 Ų2454.9 Ų54.912%0.11831%0.307CS..Hα-helixtrans-65.9-29.8179.3-67.6-60.5112.900112.9V71 L86 E92 F93 A94 P121 L122V71-M90 HydrophobicContact CG1-CE 3.85Å; L86-M90 HydrophobicContact CD1-CE 3.84Å; L86-M90 HydrophobicContact CD1-CG 3.82Å; L86-M90 HydrophobicContact CD1-SD 4.37Å; L86-M90 HydrophobicContact CG-CG 4.04Å; L86-M90 WeakPolarHBondContact O-CB 3.35Å; L86-M90 VanDerWaalsContact O-CG 3.24Å; L86-M90 WeakPolarHBondContact O-CG 3.31Å; L86-M90 PolarHBondContact O-N 2.84Å; M90-E92 VanDerWaalsContact C-N 3.31Å; M90-F93 HydrophobicContact CE-CD2 3.83Å; M90-F93 HydrophobicContact CE-CE2 4.19Å; M90-F93 PolarHBondContact O-N 2.95Å; M90-A94 WeakPolarHBondContact O-CB 3.42Å; M90-A94 PolarHBondContact O-N 2.91Å; M90-P121 HydrophobicContact CG-CB 3.87Å; M90-P121 HydrophobicContact CG-CG 4.45Å; M90-P121 HydrophobicContact SD-CB 3.74Å; M90-L122 HydrophobicContact CE-CD2 3.54Å; M90-L122 HydrophobicContact SD-CD2 4.19Å
91R97.4Very high95.4Very high155 Ų15552 Ų5259%0.58528%0.277SS*.Hα-helixtrans-63.9-36172.4-82.6-170.5-57.6-104.30.3112.6D87 T88 V89 A94 S95D87-R91 VanDerWaalsContact O-CG 3.32Å; D87-R91 WeakPolarHBondContact O-CG 3.35Å; D87-R91 PolarHBondContact O-N 3.11Å; D87-R91 VanDerWaalsContact O-N 3.09Å; T88-R91 PolarHBondContact O-N 3.1Å; T88-R91 PolarHBondContact OG1-NH2 2.74Å; V89-R91 VanDerWaalsContact C-N 3.29Å; V89-R91 PolarHBondContact O-N 3.18Å; R91-A94 PolarHBondContact O-N 3.05Å; R91-S95 PolarHBondContact O-N 3.48Å
92E97.6Very high95.4Very high39 Ų3951.7 Ų51.718%0.18227%0.273CS..Hα-helixtrans-67.2-48.1175-53.2-56.2147.600110.2L45 L48 Q49 L52 V89 M90 A94 S95L45-E92 HydrophobicContact CD1-CG 3.62Å; L45-E92 HydrophobicContact CG-CG 4.33Å; L48-E92 HydrophobicContact CD2-CB 3.9Å; L48-E92 HydrophobicContact CD2-CG 4.36Å; L48-E92 HydrophobicContact CG-CB 4.43Å; Q49-E92 HydrophobicContact CG-CG 4.35Å; Q49-E92 VanDerWaalsContact CG-OE2 3.22Å; Q49-E92 WeakPolarHBondContact CG-OE2 3.4Å; Q49-E92 PolarHBondContact NE2-OE1 2.87Å; Q49-E92 PolarHBondContact NE2-OE2 2.91Å; L52-E92 HydrophobicContact CD1-CB 3.8Å; L52-E92 WeakPolarHBondContact CD1-O 3.22Å; V89-E92 WeakPolarHBondContact O-CB 3.39Å; V89-E92 PolarHBondContact O-N 3.06Å; V89-E92 VanDerWaalsContact O-N 3.14Å; M90-E92 VanDerWaalsContact C-N 3.31Å; E92-A94 PolarHBondContact O-N 3.25Å; E92-S95 PolarHBondContact O-N 3.42Å; E92-S95 PolarHBondContact O-OG 3.14Å
93F96.3Very high95.4Very high11 Ų1151.3 Ų51.35%0.04827%0.27CS..Hα-helixtrans-59.3-36.5175.3-77-62.2000112.6I22 L48 L52 Q67 V89 M90 S95 C96 V100I22-F93 HydrophobicContact CD1-CE2 4.13Å; I22-F93 HydrophobicContact CD1-CZ 3.93Å; L48-F93 HydrophobicContact CD1-CD1 4.48Å; L48-F93 HydrophobicContact CD1-CE1 3.73Å; L48-F93 HydrophobicContact CD1-CE2 4.29Å; L48-F93 HydrophobicContact CD1-CZ 3.62Å; L48-F93 HydrophobicContact CD2-CD2 4.41Å; L48-F93 HydrophobicContact CD2-CE2 4.04Å; L48-F93 HydrophobicContact CD2-CZ 4.22Å; L52-F93 HydrophobicContact CD2-CD1 4.13Å; L52-F93 HydrophobicContact CD2-CE1 4.45Å; Q67-F93 HydrophobicContact CB-CZ 4.42Å; Q67-F93 HydrophobicContact CG-CZ 4.24Å; V89-F93 HydrophobicContact CG1-CD2 3.98Å; V89-F93 HydrophobicContact CG1-CE2 3.74Å; V89-F93 PolarHBondContact O-N 2.82Å; M90-F93 HydrophobicContact CE-CD2 3.83Å; M90-F93 HydrophobicContact CE-CE2 4.19Å; M90-F93 PolarHBondContact O-N 2.95Å; F93-S95 PolarHBondContact O-N 2.96Å; F93-C96 PolarHBondContact O-N 3.22Å; F93-C96 VanDerWaalsContact O-N 3.11Å; F93-V100 HydrophobicContact CB-CG2 4.36Å; F93-V100 HydrophobicContact CD1-CG1 4.33Å; F93-V100 HydrophobicContact CD1-CG2 3.71Å; F93-V100 HydrophobicContact CE1-CG1 4.18Å; F93-V100 HydrophobicContact CE1-CG2 4.28Å; F93-V100 HydrophobicContact CG-CG2 4.21Å
94A92.9Very high95.5Very high83 Ų8346.7 Ų46.769%0.68625%0.248SC*.Hα-helixtrans-65.4-17.4177.200000114.1M90 R91 E92 C96M90-A94 WeakPolarHBondContact O-CB 3.42Å; M90-A94 PolarHBondContact O-N 2.91Å; R91-A94 PolarHBondContact O-N 3.05Å; E92-A94 PolarHBondContact O-N 3.25Å; A94-C96 VanDerWaalsContact C-N 3.27Å
95S88.6Confident95.5Very high87 Ų8738.7 Ų38.761%0.60822%0.218SC*.THydrogen-bonded Turntrans-77.5-13.4174.875.50000113.2R91 E92 F93R91-S95 PolarHBondContact O-N 3.48Å; E92-S95 PolarHBondContact O-N 3.42Å; E92-S95 PolarHBondContact O-OG 3.14Å; F93-S95 PolarHBondContact O-N 2.96Å
96C85.1Confident95.5Very high16 Ų1638.9 Ų38.911%0.10822%0.218CC..SBendtrans-109.2117174-171.70000109L52 F93 A94 V98L52-C96 HydrophobicContact CD2-CB 3.89Å; F93-C96 PolarHBondContact O-N 3.22Å; F93-C96 VanDerWaalsContact O-N 3.11Å; A94-C96 VanDerWaalsContact C-N 3.27Å; C96-V98 PolarHBondContact O-N 2.65Å; C96-V98 VanDerWaalsContact SG-CG2 3.58Å
97P81.4Confident95.5Very high136 Ų13639.3 Ų39.388%0.88322%0.22SC*.  trans-7421.7-174.632.7-37000113.8
98V90.4Very high95.5Very high33 Ų3336.3 Ų36.320%0.220%0.204CC..SBendtrans-94.7139.5-177.6177.60000109.1P62 I65 C96 V100P62-V98 HydrophobicContact CB-CG1 4.46Å; I65-V98 HydrophobicContact CD1-CB 4.43Å; I65-V98 HydrophobicContact CD1-CG1 4.33Å; I65-V98 HydrophobicContact CG1-CG1 4.09Å; C96-V98 PolarHBondContact O-N 2.65Å; C96-V98 VanDerWaalsContact SG-CG2 3.58Å; V98-V100 PolarHBondContact O-N 3.1Å
99K94.1Very high95.5Very high98 Ų9835.9 Ų35.943%0.42620%0.2SC..EExtended strand (participates in β ladder)trans-65.2133.9178.4178.7175.7-77.81790110.1F64 I65 H101 N127F64-K99 CarbonylContact C-O 3.59Å; F64-K99 VanDerWaalsContact CA-O 3.25Å; F64-K99 WeakPolarHBondContact CA-O 3.24Å; F64-K99 HydrophobicContact CB-CB 4.49Å; F64-K99 WeakPolarHBondContact CB-O 3.5Å; I65-K99 PolarHBondContact N-O 2.83Å; K99-H101 WeakPolarHBondContact CD-NE2 3.32Å; K99-N127 HydrophobicContact CD-CB 4.11Å; K99-N127 WeakPolarHBondContact CE-OD1 3.3Å; K99-N127 VanDerWaalsContact NZ-CG 3.3Å; K99-N127 PolarHBondContact NZ-OD1 3.05Å
100V97.2Very high95.5Very high19 Ų1939.2 Ų39.212%0.11521%0.213CC..EExtended strand (participates in β ladder)trans-109.5128.9174.3-166.50000109.5I65 Q67 F93 V98 H102I65-V100 HydrophobicContact CB-CG1 4.19Å; I65-V100 HydrophobicContact CB-CG2 4.27Å; I65-V100 HydrophobicContact CD1-CG2 4.32Å; I65-V100 HydrophobicContact CG2-CG1 4.16Å; I65-V100 CarbonylContact O-C 3.43Å; I65-V100 WeakPolarHBondContact O-CA 3.16Å; Q67-V100 HydrophobicContact CB-CG1 4.04Å; F93-V100 HydrophobicContact CB-CG2 4.36Å; F93-V100 HydrophobicContact CD1-CG1 4.33Å; F93-V100 HydrophobicContact CD1-CG2 3.71Å; F93-V100 HydrophobicContact CE1-CG1 4.18Å; F93-V100 HydrophobicContact CE1-CG2 4.28Å; F93-V100 HydrophobicContact CG-CG2 4.21Å; V98-V100 PolarHBondContact O-N 3.1Å; V100-H102 WeakPolarHBondContact CG1-CE1 3.45Å
101H98.3Very high95.5Very high4 Ų438.1 Ų38.12%0.01921%0.208CC..EExtended strand (participates in β ladder)trans-98.6112.3169.6-71.4-87.8000108.3F64 I65 L66 Q67 K99 Y140 F142F64-H101 AromaticContact CD2-CD2 3.93Å; I65-H101 PolarHBondContact O-N 2.71Å; L66-H101 HydrophobicContact CD2-CB 3.82Å; Q67-H101 PolarHBondContact N-O 2.81Å; K99-H101 WeakPolarHBondContact CD-NE2 3.32Å; H101-Y140 AromaticContact ND1-CE2 3.62Å; H101-Y140 AromaticContact ND1-CZ 3.8Å; H101-Y140 PolarHBondContact ND1-OH 3.37Å; H101-F142 AromaticContact CD2-CE2 3.96Å; H101-F142 AromaticContact CD2-CZ 3.63Å; H101-F142 AromaticContact CE1-CD1 3.62Å; H101-F142 AromaticContact CE1-CD2 3.87Å; H101-F142 AromaticContact CE1-CE1 3.59Å; H101-F142 AromaticContact CE1-CE2 3.85Å; H101-F142 AromaticContact CE1-CG 3.75Å; H101-F142 AromaticContact CE1-CZ 3.71Å; H101-F142 AromaticContact CG-CE1 3.86Å; H101-F142 AromaticContact CG-CZ 3.82Å; H101-F142 AromaticContact ND1-CD1 3.85Å; H101-F142 AromaticContact ND1-CE1 3.54Å; H101-F142 AromaticContact ND1-CZ 3.88Å; H101-F142 AromaticContact NE2-CD2 3.84Å; H101-F142 AromaticContact NE2-CE1 3.98Å; H101-F142 AromaticContact NE2-CE2 3.53Å; H101-F142 AromaticContact NE2-CZ 3.6Å
102H98.4Very high95.6Very high9 Ų931.5 Ų31.54%0.04218%0.184CC..EExtended strand (participates in β ladder)trans-94.1123-178.7-64.7-68.1000109.3Q67 V100 P121 L122 S124 Y138Q67-H102 PolarHBondContact OE1-ND1 2.76Å; V100-H102 WeakPolarHBondContact CG1-CE1 3.45Å; H102-P121 PolarHBondContact CD2-O 3.24Å; H102-L122 HydrophobicContact CB-CB 4.47Å; H102-L122 HydrophobicContact CB-CD2 4.19Å; H102-L122 WeakPolarHBondContact CB-O 3.47Å; H102-S124 PolarHBondContact N-OG 3.12Å; H102-S124 PolarHBondContact O-OG 2.75Å; H102-Y138 WeakPolarHBondContact O-CE1 3.18Å; H102-Y138 PolarHBondContact O-OH 2.77Å
103V98.6Very high95.5Very high2 Ų231.9 Ų31.91%0.01219%0.19CC..PPolyproline II helixtrans-86.8152165.5-171.60000108.1Q67 L68 G69 V152 V230 H232Q67-V103 WeakPolarHBondContact O-CG2 3.17Å; Q67-V103 PolarHBondContact O-N 3.28Å; L68-V103 HydrophobicContact CD2-CG2 4.27Å; G69-V103 WeakPolarHBondContact CA-O 3.34Å; V103-V152 HydrophobicContact CG2-CG1 4.14Å; V103-V230 HydrophobicContact CG2-CG1 3.65Å; V103-H232 HydrophobicContact CG1-CB 3.97Å
104W98.8Very high95.5Very high3 Ų332.3 Ų32.31%0.01119%0.192CC..PPolyproline II helixtrans-103120.9176-62-8.7000110.5E108 F109 L117 M118 L122 D123 Y138W104-E108 HydrophobicContact CB-CB 4.43Å; W104-F109 HydrophobicContact CB-CE2 4.1Å; W104-F109 HydrophobicContact CB-CZ 4.03Å; W104-F109 HydrophobicContact CE3-CE1 4.03Å; W104-F109 AromaticContact CE3-CZ 3.79Å; W104-F109 HydrophobicContact CE3-CZ 3.79Å; W104-L117 HydrophobicContact CD2-CB 4.33Å; W104-L117 HydrophobicContact CD2-CD1 3.97Å; W104-L117 HydrophobicContact CE3-CB 4.31Å; W104-L117 HydrophobicContact CE3-CD1 3.88Å; W104-L117 HydrophobicContact CG-CD1 4.47Å; W104-L117 HydrophobicContact CH2-CB 3.3Å; W104-L117 HydrophobicContact CH2-CD1 4.37Å; W104-L117 HydrophobicContact CH2-CG 4.45Å; W104-L117 HydrophobicContact CZ2-CB 3.42Å; W104-L117 VanDerWaalsContact CZ2-CB 3.42Å; W104-L117 HydrophobicContact CZ2-CG 4.49Å; W104-L117 HydrophobicContact CZ3-CB 3.83Å; W104-L117 HydrophobicContact CZ3-CD1 4.07Å; W104-M118 HydrophobicContact CH2-CE 3.1Å; W104-M118 HydrophobicContact CH2-CG 4.06Å; W104-M118 HydrophobicContact CH2-SD 4.32Å; W104-M118 HydrophobicContact CZ2-CE 3.64Å; W104-M118 HydrophobicContact CZ3-CE 3.95Å; W104-L122 PolarHBondContact NE1-O 2.82Å; W104-D123 HydrophobicContact CZ2-CB 4.43Å; W104-Y138 HydrophobicContact CB-CD1 4.2Å; W104-Y138 AromaticContact CD1-CD1 3.87Å; W104-Y138 AromaticContact CD1-CE1 3.47Å; W104-Y138 VanDerWaalsContact CD1-CE1 3.47Å; W104-Y138 AromaticContact CD2-CD1 3.27Å; W104-Y138 HydrophobicContact CD2-CD1 3.27Å; W104-Y138 HydrophobicContact CD2-CD2 4.2Å; W104-Y138 AromaticContact CD2-CE1 3.65Å; W104-Y138 HydrophobicContact CD2-CE1 3.65Å; W104-Y138 HydrophobicContact CD2-CE2 4.48Å; W104-Y138 AromaticContact CD2-CG 3.57Å; W104-Y138 HydrophobicContact CD2-CG 3.57Å; W104-Y138 AromaticContact CE2-CD1 3.54Å; W104-Y138 AromaticContact CE2-CD2 3.82Å; W104-Y138 AromaticContact CE2-CE1 3.51Å; W104-Y138 AromaticContact CE2-CE2 3.76Å; W104-Y138 AromaticContact CE2-CG 3.68Å; W104-Y138 AromaticContact CE2-CZ 3.61Å; W104-Y138 VanDerWaalsContact CE3-CB 3.49Å; W104-Y138 AromaticContact CE3-CD1 3.64Å; W104-Y138 HydrophobicContact CE3-CD1 3.64Å; W104-Y138 HydrophobicContact CE3-CD2 4.26Å; W104-Y138 HydrophobicContact CE3-CE1 4.43Å; W104-Y138 AromaticContact CE3-CG 3.52Å; W104-Y138 HydrophobicContact CE3-CG 3.52Å; W104-Y138 AromaticContact CG-CD1 3.53Å; W104-Y138 HydrophobicContact CG-CD1 3.53Å; W104-Y138 AromaticContact CG-CE1 3.64Å; W104-Y138 HydrophobicContact CG-CE1 3.64Å; W104-Y138 HydrophobicContact CG-CG 4.31Å; W104-Y138 AromaticContact CH2-CD2 3.78Å; W104-Y138 HydrophobicContact CH2-CD2 3.78Å; W104-Y138 HydrophobicContact CH2-CE2 4.3Å; W104-Y138 AromaticContact CH2-CG 3.88Å; W104-Y138 HydrophobicContact CH2-CG 3.88Å; W104-Y138 HydrophobicContact CZ2-CD1 4.16Å; W104-Y138 AromaticContact CZ2-CD2 3.58Å; W104-Y138 HydrophobicContact CZ2-CD2 3.58Å; W104-Y138 HydrophobicContact CZ2-CE1 4.24Å; W104-Y138 AromaticContact CZ2-CE2 3.64Å; W104-Y138 HydrophobicContact CZ2-CE2 3.64Å; W104-Y138 AromaticContact CZ2-CG 3.82Å; W104-Y138 HydrophobicContact CZ2-CG 3.82Å; W104-Y138 AromaticContact CZ2-CZ 3.98Å; W104-Y138 HydrophobicContact CZ3-CD1 4.28Å; W104-Y138 HydrophobicContact CZ3-CD2 4.09Å; W104-Y138 AromaticContact CZ3-CG 3.71Å; W104-Y138 HydrophobicContact CZ3-CG 3.71Å; W104-Y138 AromaticContact NE1-CD1 3.82Å; W104-Y138 AromaticContact NE1-CE1 3.33Å; W104-Y138 VanDerWaalsContact NE1-CE1 3.33Å; W104-Y138 AromaticContact NE1-CZ 3.44Å
105G98.8Very high95.5Very high0 Ų032.9 Ų32.90%019%0.191CC..  trans-100.5-176.3174.600000113.3D70 H107 E108 F109 Y156 H232D70-G105 VanDerWaalsContact OD1-C 3.29Å; D70-G105 VanDerWaalsContact OD1-CA 3.3Å; D70-G105 WeakPolarHBondContact OD1-CA 3.35Å; G105-H107 VanDerWaalsContact C-N 3.27Å; G105-H107 PolarHBondContact O-N 3.49Å; G105-E108 WeakPolarHBondContact CA-OE2 3.34Å; G105-E108 PolarHBondContact N-OE2 3.34Å; G105-E108 PolarHBondContact O-N 2.96Å; G105-F109 WeakPolarHBondContact O-CD2 3.23Å; G105-Y156 VanDerWaalsContact C-CE2 3.48Å; G105-H232 WeakPolarHBondContact CA-CD2 3.4Å
106N98.7Very high95.9Very high8 Ų833.7 Ų33.74%0.04319%0.185CC..Hα-helixtrans-64.1-33.117946.4-55.2000112D70 E108 F109 Y110 Y156 L161 F201 H232 H269D70-N106 PolarHBondContact OD1-N 3.44Å; D70-N106 VanDerWaalsContact OD1-N 3.16Å; D70-N106 PolarHBondContact OD2-OD1 3.34Å; N106-E108 VanDerWaalsContact C-N 3.33Å; N106-E108 PolarHBondContact O-N 3.45Å; N106-F109 CarbonylContact O-C 3.54Å; N106-F109 PolarHBondContact O-N 2.91Å; N106-F109 VanDerWaalsContact O-N 3.1Å; N106-Y110 HydrophobicContact CB-CE1 4.43Å; N106-Y110 HydrophobicContact CB-CE2 4.12Å; N106-Y110 WeakPolarHBondContact ND2-CE2 3.36Å; N106-Y110 PolarHBondContact ND2-OH 3.05Å; N106-Y110 VanDerWaalsContact O-CG 3.3Å; N106-Y110 PolarHBondContact O-N 3.35Å; N106-Y156 HydrophobicContact CB-CE1 3.69Å; N106-Y156 VanDerWaalsContact CB-OH 3.23Å; N106-Y156 WeakPolarHBondContact CB-OH 3.45Å; N106-Y156 VanDerWaalsContact N-CZ 3.27Å; N106-Y156 PolarHBondContact N-OH 3.33Å; N106-Y156 PolarHBondContact OD1-OH 3.08Å; N106-Y156 VanDerWaalsContact OD1-OH 3.05Å; N106-L161 HydrophobicContact CB-CD1 3.64Å; N106-F201 WeakPolarHBondContact CB-O 3.3Å; N106-H232 PolarHBondContact OD1-NE2 2.93Å; N106-H232 VanDerWaalsContact OD1-NE2 3.13Å; N106-H269 PolarHBondContact OD1-ND1 3.35Å
107H98.8Very high96.5Very high12 Ų1233 Ų336%0.05618%0.18CC..Hα-helixtrans-73-25.3-178.9-73.5-125.5000113Q23 D70 I72 D73 G74 G105 F109 Y110 N111Q23-H107 PolarHBondContact NE2-CD2 2.76Å; Q23-H107 PolarHBondContact NE2-CE1 3.15Å; Q23-H107 PolarHBondContact NE2-NE2 3.06Å; D70-H107 HydrophobicContact CB-CB 4.18Å; D70-H107 VanDerWaalsContact OD1-CB 3.31Å; D70-H107 WeakPolarHBondContact OD1-CB 3.46Å; D70-H107 IonicContact OD1-CD2 3.63Å; D70-H107 IonicContact OD1-CG 2.72Å; D70-H107 PolarHBondContact OD1-N 3.36Å; D70-H107 IonicContact OD2-CD2 3.11Å; D70-H107 PolarHBondContact OD2-CD2 2.72Å; D70-H107 IonicContact OD2-CG 3.64Å; D70-H107 IonicContact OD2-NE2 3.98Å; I72-H107 VanDerWaalsContact O-CB 3.26Å; I72-H107 WeakPolarHBondContact O-CB 3.43Å; D73-H107 WeakPolarHBondContact CA-ND1 3.42Å; D73-H107 IonicContact OD2-CE1 2.72Å; D73-H107 PolarHBondContact OD2-CE1 2.96Å; D73-H107 IonicContact OD2-ND1 3.47Å; D73-H107 PolarHBondContact OD2-ND1 2.87Å; G74-H107 PolarHBondContact N-ND1 3.22Å; G105-H107 VanDerWaalsContact C-N 3.27Å; G105-H107 PolarHBondContact O-N 3.49Å; H107-F109 VanDerWaalsContact C-N 3.32Å; H107-Y110 HydrophobicContact CB-CD2 4.23Å; H107-Y110 AromaticContact CD2-CD2 3.78Å; H107-Y110 AromaticContact CD2-CE2 3.57Å; H107-Y110 AromaticContact CG-CD2 3.82Å; H107-Y110 AromaticContact NE2-CE2 3.67Å; H107-N111 PolarHBondContact O-N 3.11Å; H107-N111 PolarHBondContact O-ND2 2.79Å
108E98.8Very high97Very high0 Ų029.2 Ų29.20%015%0.151CC..Hα-helixtrans-60-45.8165.6-8468.9-119.900110.5D70 V71 W104 G105 N106 N111 F112 L117 L122D70-E108 WeakPolarHBondContact CA-OE1 3.32Å; D70-E108 PolarHBondContact N-OE1 3.3Å; D70-E108 PolarHBondContact N-OE2 3.14Å; V71-E108 PolarHBondContact N-OE1 3Å; W104-E108 HydrophobicContact CB-CB 4.43Å; G105-E108 WeakPolarHBondContact CA-OE2 3.34Å; G105-E108 PolarHBondContact N-OE2 3.34Å; G105-E108 PolarHBondContact O-N 2.96Å; N106-E108 VanDerWaalsContact C-N 3.33Å; N106-E108 PolarHBondContact O-N 3.45Å; E108-N111 PolarHBondContact O-N 2.81Å; E108-N111 VanDerWaalsContact O-N 3.15Å; E108-F112 PolarHBondContact O-N 3.44Å; E108-L117 HydrophobicContact CB-CD1 4Å; E108-L117 HydrophobicContact CB-CD2 4.21Å; E108-L117 HydrophobicContact CG-CD2 4.25Å; E108-L122 HydrophobicContact CG-CD1 3.82Å
109F98.6Very high97Very high15 Ų1530.8 Ų30.87%0.06617%0.174CC..Hα-helixtrans-77.7-19.1-178.5-61.4-59.6000114.8W104 G105 N106 H107 N111 R114 L117 Y156 L161W104-F109 HydrophobicContact CB-CE2 4.1Å; W104-F109 HydrophobicContact CB-CZ 4.03Å; W104-F109 HydrophobicContact CE3-CE1 4.03Å; W104-F109 AromaticContact CE3-CZ 3.79Å; W104-F109 HydrophobicContact CE3-CZ 3.79Å; G105-F109 WeakPolarHBondContact O-CD2 3.23Å; N106-F109 CarbonylContact O-C 3.54Å; N106-F109 PolarHBondContact O-N 2.91Å; N106-F109 VanDerWaalsContact O-N 3.1Å; H107-F109 VanDerWaalsContact C-N 3.32Å; F109-N111 VanDerWaalsContact C-N 3.28Å; F109-R114 HydrophobicContact CD1-CG 4.32Å; F109-R114 HydrophobicContact CE1-CG 3.62Å; F109-R114 HydrophobicContact CZ-CG 4.49Å; F109-L117 HydrophobicContact CD1-CD1 3.83Å; F109-L117 HydrophobicContact CE1-CD1 3.61Å; F109-L117 HydrophobicContact CZ-CD1 4.4Å; F109-Y156 HydrophobicContact CD2-CD1 4.12Å; F109-Y156 AromaticContact CD2-CD2 3.97Å; F109-Y156 HydrophobicContact CD2-CD2 3.97Å; F109-Y156 AromaticContact CD2-CG 3.66Å; F109-Y156 HydrophobicContact CD2-CG 3.66Å; F109-Y156 HydrophobicContact CE2-CD1 4.39Å; F109-Y156 AromaticContact CE2-CD2 3.62Å; F109-Y156 HydrophobicContact CE2-CD2 3.62Å; F109-Y156 AromaticContact CE2-CG 3.5Å; F109-Y156 HydrophobicContact CE2-CG 3.5Å; F109-Y156 VanDerWaalsContact CE2-CG 3.5Å; F109-L161 HydrophobicContact CB-CB 3.79Å; F109-L161 HydrophobicContact CG-CB 4.39Å
110Y98.5Very high97.1Very high69 Ų6927.2 Ų27.227%0.27116%0.161SC..Hα-helixtrans-68.2-31.7165.5-62.3-28.2000111.9K77 N106 H107 L161 F201K77-Y110 WeakPolarHBondContact CB-O 3.29Å; K77-Y110 WeakPolarHBondContact CG-O 3.34Å; N106-Y110 HydrophobicContact CB-CE1 4.43Å; N106-Y110 HydrophobicContact CB-CE2 4.12Å; N106-Y110 WeakPolarHBondContact ND2-CE2 3.36Å; N106-Y110 PolarHBondContact ND2-OH 3.05Å; N106-Y110 VanDerWaalsContact O-CG 3.3Å; N106-Y110 PolarHBondContact O-N 3.35Å; H107-Y110 HydrophobicContact CB-CD2 4.23Å; H107-Y110 AromaticContact CD2-CD2 3.78Å; H107-Y110 AromaticContact CD2-CE2 3.57Å; H107-Y110 AromaticContact CG-CD2 3.82Å; H107-Y110 AromaticContact NE2-CE2 3.67Å; Y110-L161 HydrophobicContact CD1-CD1 4.17Å; Y110-L161 HydrophobicContact CD1-CD2 4.05Å; Y110-L161 HydrophobicContact CE1-CD1 3.43Å; Y110-L161 VanDerWaalsContact CE1-CD1 3.43Å; Y110-L161 HydrophobicContact CE1-CD2 3.69Å; Y110-L161 HydrophobicContact CE1-CG 4.22Å; Y110-F201 WeakPolarHBondContact OH-CB 3.31Å
111N98.7Very high97Very high1 Ų129.9 Ų29.91%0.00518%0.179CC..Hα-helixtrans-90.9-39.5-176.2-79.2-75.3000113.1I72 D73 N76 K77 S82 H107 E108 F109I72-N111 HydrophobicContact CD1-CB 4.16Å; D73-N111 PolarHBondContact O-ND2 3.45Å; N76-N111 WeakPolarHBondContact CB-OD1 3.49Å; K77-N111 WeakPolarHBondContact CD-O 3.42Å; K77-N111 PolarHBondContact N-OD1 3.24Å; K77-N111 PolarHBondContact NZ-O 2.96Å; S82-N111 VanDerWaalsContact CB-OD1 3.25Å; S82-N111 WeakPolarHBondContact CB-OD1 3.18Å; S82-N111 PolarHBondContact OG-OD1 3.18Å; H107-N111 PolarHBondContact O-N 3.11Å; H107-N111 PolarHBondContact O-ND2 2.79Å; E108-N111 PolarHBondContact O-N 2.81Å; E108-N111 VanDerWaalsContact O-N 3.15Å; F109-N111 VanDerWaalsContact C-N 3.28Å
112F98.4Very high97Very high17 Ų1729.7 Ų29.78%0.07518%0.178CC..  trans-136147.8-165.3-53.5-70.5000111.9I72 L86 E108 Q116 L117I72-F112 HydrophobicContact CD1-CE2 3.67Å; I72-F112 HydrophobicContact CD1-CZ 3.9Å; I72-F112 HydrophobicContact CG1-CE2 4.44Å; L86-F112 HydrophobicContact CB-CZ 4.18Å; L86-F112 HydrophobicContact CD2-CE2 4.09Å; L86-F112 HydrophobicContact CD2-CZ 3.89Å; E108-F112 PolarHBondContact O-N 3.44Å; F112-Q116 HydrophobicContact CB-CB 4.1Å; F112-L117 HydrophobicContact CB-CD1 4.4Å; F112-L117 HydrophobicContact CB-CD2 3.81Å; F112-L117 HydrophobicContact CB-CG 3.73Å; F112-L117 HydrophobicContact CD2-CD2 3.72Å; F112-L117 HydrophobicContact CG-CD2 4.05Å; F112-L117 HydrophobicContact CG-CG 4.5Å
113S96.9Very high96.9Very high46 Ų4630 Ų3032%0.32218%0.18SC..  trans-72.4158.7164.5650000110.6S115 Q116 L117S113-S115 PolarHBondContact O-N 2.83Å; S113-S115 PolarHBondContact OG-OG 2.94Å; S113-Q116 WeakPolarHBondContact O-CA 3.39Å; S113-Q116 WeakPolarHBondContact O-CB 2.99Å; S113-Q116 PolarHBondContact O-N 2.77Å; S113-Q116 VanDerWaalsContact OG-CG 3.3Å; S113-Q116 WeakPolarHBondContact OG-CG 3.06Å; S113-Q116 PolarHBondContact OG-N 2.97Å; S113-Q116 PolarHBondContact OG-OE1 3.4Å; S113-L117 PolarHBondContact O-N 3.29Å
114R95.4Very high96.7Very high20 Ų2030.1 Ų30.18%0.07518%0.181CC..Hα-helixtrans-50.7-42.3171.9-79.5176.7178.4-80-7.3112.7F109 Q116 L117 M118 D136 D154 Y156 G162 I163F109-R114 HydrophobicContact CD1-CG 4.32Å; F109-R114 HydrophobicContact CE1-CG 3.62Å; F109-R114 HydrophobicContact CZ-CG 4.49Å; R114-Q116 VanDerWaalsContact C-N 3.29Å; R114-Q116 PolarHBondContact O-N 3.43Å; R114-L117 PolarHBondContact O-N 2.94Å; R114-M118 VanDerWaalsContact O-CG 3.24Å; R114-M118 WeakPolarHBondContact O-CG 3.09Å; R114-M118 PolarHBondContact O-N 3.11Å; R114-D136 PolarHBondContact NH1-O 2.84Å; R114-D154 IonicContact CZ-OD1 3.82Å; R114-D154 IonicContact CZ-OD2 3.49Å; R114-D154 IonicContact NH1-OD1 2.89Å; R114-D154 IonicContact NH1-OD2 3.83Å; R114-D154 PolarHBondContact NH1-OD2 2.83Å; R114-D154 IonicContact NH2-OD1 2.78Å; R114-D154 PolarHBondContact NH2-OD1 2.82Å; R114-D154 IonicContact NH2-OD2 3.05Å; R114-D154 PolarHBondContact NH2-OD2 2.95Å; R114-Y156 PolarHBondContact NH2-O 3.43Å; R114-G162 WeakPolarHBondContact CD-O 3.21Å; R114-G162 VanDerWaalsContact CG-O 3.22Å; R114-G162 WeakPolarHBondContact CG-O 3.36Å; R114-G162 PolarHBondContact NE-O 3.48Å; R114-I163 VanDerWaalsContact NE-CD1 3.31Å
115S94.3Very high96.1Very high96 Ų9630.1 Ų30.167%0.67118%0.181SC*.Hα-helixtrans-65.8-26.9177.555.90000114.3S113S113-S115 PolarHBondContact O-N 2.83Å; S113-S115 PolarHBondContact OG-OG 2.94Å
116Q95.8Very high95.3Very high103 Ų10336.4 Ų36.448%0.48121%0.214SC..Hα-helixtrans-80.4-32.9174.3-72.9175.6-52.700111.8F112 S113 R114 S120F112-Q116 HydrophobicContact CB-CB 4.1Å; S113-Q116 WeakPolarHBondContact O-CA 3.39Å; S113-Q116 WeakPolarHBondContact O-CB 2.99Å; S113-Q116 PolarHBondContact O-N 2.77Å; S113-Q116 VanDerWaalsContact OG-CG 3.3Å; S113-Q116 WeakPolarHBondContact OG-CG 3.06Å; S113-Q116 PolarHBondContact OG-N 2.97Å; S113-Q116 PolarHBondContact OG-OE1 3.4Å; R114-Q116 VanDerWaalsContact C-N 3.29Å; R114-Q116 PolarHBondContact O-N 3.43Å; Q116-S120 WeakPolarHBondContact O-CB 3.41Å
117L96.9Very high94.2Very high1 Ų139 Ų391%0.00523%0.228CC..Hα-helixtrans-72.7-39.4176.3-68.5169.5000111.7W104 E108 F109 F112 S113 R114 G119 S120 L122 D123W104-L117 HydrophobicContact CD2-CB 4.33Å; W104-L117 HydrophobicContact CD2-CD1 3.97Å; W104-L117 HydrophobicContact CE3-CB 4.31Å; W104-L117 HydrophobicContact CE3-CD1 3.88Å; W104-L117 HydrophobicContact CG-CD1 4.47Å; W104-L117 HydrophobicContact CH2-CB 3.3Å; W104-L117 HydrophobicContact CH2-CD1 4.37Å; W104-L117 HydrophobicContact CH2-CG 4.45Å; W104-L117 HydrophobicContact CZ2-CB 3.42Å; W104-L117 VanDerWaalsContact CZ2-CB 3.42Å; W104-L117 HydrophobicContact CZ2-CG 4.49Å; W104-L117 HydrophobicContact CZ3-CB 3.83Å; W104-L117 HydrophobicContact CZ3-CD1 4.07Å; E108-L117 HydrophobicContact CB-CD1 4Å; E108-L117 HydrophobicContact CB-CD2 4.21Å; E108-L117 HydrophobicContact CG-CD2 4.25Å; F109-L117 HydrophobicContact CD1-CD1 3.83Å; F109-L117 HydrophobicContact CE1-CD1 3.61Å; F109-L117 HydrophobicContact CZ-CD1 4.4Å; F112-L117 HydrophobicContact CB-CD1 4.4Å; F112-L117 HydrophobicContact CB-CD2 3.81Å; F112-L117 HydrophobicContact CB-CG 3.73Å; F112-L117 HydrophobicContact CD2-CD2 3.72Å; F112-L117 HydrophobicContact CG-CD2 4.05Å; F112-L117 HydrophobicContact CG-CG 4.5Å; S113-L117 PolarHBondContact O-N 3.29Å; R114-L117 PolarHBondContact O-N 2.94Å; L117-G119 PolarHBondContact O-N 3.45Å; L117-S120 WeakPolarHBondContact O-CB 3.37Å; L117-S120 PolarHBondContact O-N 3.07Å; L117-S120 PolarHBondContact O-OG 2.94Å; L117-L122 HydrophobicContact CD2-CD1 3.91Å; L117-D123 WeakPolarHBondContact O-CB 3.33Å
118M93.4Very high93.6Very high58 Ų5839.6 Ų39.629%0.28624%0.235SC..THydrogen-bonded Turntrans-59.6125.3172.9-71-81.892.900111.1W104 R114 S120 Y138W104-M118 HydrophobicContact CH2-CE 3.1Å; W104-M118 HydrophobicContact CH2-CG 4.06Å; W104-M118 HydrophobicContact CH2-SD 4.32Å; W104-M118 HydrophobicContact CZ2-CE 3.64Å; W104-M118 HydrophobicContact CZ3-CE 3.95Å; R114-M118 VanDerWaalsContact O-CG 3.24Å; R114-M118 WeakPolarHBondContact O-CG 3.09Å; R114-M118 PolarHBondContact O-N 3.11Å; M118-S120 PolarHBondContact O-N 3.33Å; M118-Y138 HydrophobicContact CE-CD2 3.38Å; M118-Y138 HydrophobicContact CE-CE2 4Å; M118-Y138 HydrophobicContact CE-CG 4.28Å
119G90.4Very high93Very high65 Ų6544.4 Ų44.467%0.6726%0.261SS*.THydrogen-bonded Turntrans73.72.1-173.900000115.5L117 D123L117-G119 PolarHBondContact O-N 3.45Å; G119-D123 PolarHBondContact N-OD2 3.47Å
120S95.4Very high92.5Very high23 Ų2348.2 Ų48.216%0.16128%0.275CS..SBendtrans-78.1172170.580.80000111.2Q116 L117 M118 L122 D123Q116-S120 WeakPolarHBondContact O-CB 3.41Å; L117-S120 WeakPolarHBondContact O-CB 3.37Å; L117-S120 PolarHBondContact O-N 3.07Å; L117-S120 PolarHBondContact O-OG 2.94Å; M118-S120 PolarHBondContact O-N 3.33Å; S120-L122 PolarHBondContact O-N 3.01Å; S120-L122 VanDerWaalsContact O-N 3.1Å; S120-L122 PolarHBondContact OG-N 2.84Å; S120-L122 VanDerWaalsContact OG-N 3.11Å; S120-D123 WeakPolarHBondContact O-CB 3.44Å; S120-D123 PolarHBondContact O-N 2.77Å
121P95.8Very high92.1Very high76 Ų7649.2 Ų49.249%0.49428%0.278SS..THydrogen-bonded Turntrans-56.2-22.1170-2736.9000114.5M90 H102 D123M90-P121 HydrophobicContact CG-CB 3.87Å; M90-P121 HydrophobicContact CG-CG 4.45Å; M90-P121 HydrophobicContact SD-CB 3.74Å; H102-P121 PolarHBondContact CD2-O 3.24Å; P121-D123 VanDerWaalsContact C-N 3.33Å
122L97.3Very high91.4Very high0 Ų049.8 Ų49.80%028%0.282CS..THydrogen-bonded Turntrans-83.2-6.9175.6-61.6179.3000113.5V71 L86 M90 H102 W104 E108 L117 S120 S124 Y138V71-L122 HydrophobicContact CG2-CD2 3.84Å; L86-L122 HydrophobicContact CD1-CD1 3.77Å; L86-L122 HydrophobicContact CD1-CD2 3.98Å; L86-L122 HydrophobicContact CD1-CG 3.82Å; L86-L122 HydrophobicContact CD2-CD1 4.34Å; L86-L122 HydrophobicContact CD2-CG 4.46Å; M90-L122 HydrophobicContact CE-CD2 3.54Å; M90-L122 HydrophobicContact SD-CD2 4.19Å; H102-L122 HydrophobicContact CB-CB 4.47Å; H102-L122 HydrophobicContact CB-CD2 4.19Å; H102-L122 WeakPolarHBondContact CB-O 3.47Å; W104-L122 PolarHBondContact NE1-O 2.82Å; E108-L122 HydrophobicContact CG-CD1 3.82Å; L117-L122 HydrophobicContact CD2-CD1 3.91Å; S120-L122 PolarHBondContact O-N 3.01Å; S120-L122 VanDerWaalsContact O-N 3.1Å; S120-L122 PolarHBondContact OG-N 2.84Å; S120-L122 VanDerWaalsContact OG-N 3.11Å; L122-S124 PolarHBondContact O-N 2.84Å; L122-Y138 PolarHBondContact O-OH 2.83Å
123D96.4Very high90.5Very high16 Ų1658.8 Ų58.89%0.08632%0.321CS..  trans-84.883173.7-175.61.6000110.4W104 L117 G119 S120 P121 S125 Y138W104-D123 HydrophobicContact CZ2-CB 4.43Å; L117-D123 WeakPolarHBondContact O-CB 3.33Å; G119-D123 PolarHBondContact N-OD2 3.47Å; S120-D123 WeakPolarHBondContact O-CB 3.44Å; S120-D123 PolarHBondContact O-N 2.77Å; P121-D123 VanDerWaalsContact C-N 3.33Å; D123-S125 PolarHBondContact O-N 2.93Å; D123-S125 VanDerWaalsContact OD1-CB 3.26Å; D123-S125 WeakPolarHBondContact OD1-CB 3.29Å; D123-S125 PolarHBondContact OD1-N 2.94Å; D123-S125 VanDerWaalsContact OD1-N 3.12Å; D123-S125 PolarHBondContact OD1-OG 2.87Å; D123-Y138 WeakPolarHBondContact OD1-CE2 3.44Å
124S93.9Very high89.3Confident4 Ų460.5 Ų60.53%0.02832%0.324CS..G310 helixtrans-82.91.2175.961.10000112.8H102 L122 L126 N127 Y138 Y140H102-S124 PolarHBondContact N-OG 3.12Å; H102-S124 PolarHBondContact O-OG 2.75Å; L122-S124 PolarHBondContact O-N 2.84Å; S124-L126 PolarHBondContact O-N 2.8Å; S124-N127 WeakPolarHBondContact O-CB 3.29Å; S124-N127 PolarHBondContact O-N 2.79Å; S124-N127 VanDerWaalsContact O-N 3.14Å; S124-N127 PolarHBondContact O-ND2 2.86Å; S124-Y138 PolarHBondContact N-OH 3.29Å; S124-Y138 PolarHBondContact OG-OH 2.82Å; S124-Y140 PolarHBondContact OG-OH 3.45Å
125S87.3Confident87.9Confident2 Ų264.9 Ų64.91%0.01436%0.358CS..G310 helixtrans-65.8-22.3-179750000111.9D123 N127 A128 R131D123-S125 PolarHBondContact O-N 2.93Å; D123-S125 VanDerWaalsContact OD1-CB 3.26Å; D123-S125 WeakPolarHBondContact OD1-CB 3.29Å; D123-S125 PolarHBondContact OD1-N 2.94Å; D123-S125 VanDerWaalsContact OD1-N 3.12Å; D123-S125 PolarHBondContact OD1-OG 2.87Å; S125-N127 PolarHBondContact O-N 3.44Å; S125-A128 WeakPolarHBondContact O-CB 3.5Å; S125-A128 PolarHBondContact O-N 3.09Å; S125-R131 VanDerWaalsContact C-CZ 3.45Å; S125-R131 PolarHBondContact O-NE 3.19Å; S125-R131 VanDerWaalsContact O-NE 3.1Å; S125-R131 PolarHBondContact O-NH2 2.79Å; S125-R131 PolarHBondContact OG-NH1 2.8Å; S125-R131 PolarHBondContact OG-NH2 2.93Å; S125-R131 VanDerWaalsContact OG-NH2 3.11Å
126L80.8Confident87.5Confident132 Ų13263.2 Ų63.269%0.69134%0.341SS*.G310 helixtrans-55.6-17.2173.7-66.6175.2000113.3S124 R131S124-L126 PolarHBondContact O-N 2.8Å; L126-R131 VanDerWaalsContact CA-NH2 3.26Å; L126-R131 VanDerWaalsContact N-NH2 3.1Å
127N76.4Confident87.3Confident63 Ų6358.8 Ų58.834%0.33732%0.321SS..G310 helixtrans-93.78.2175.3-60-62.3000114.1K99 S124 S125K99-N127 HydrophobicContact CD-CB 4.11Å; K99-N127 WeakPolarHBondContact CE-OD1 3.3Å; K99-N127 VanDerWaalsContact NZ-CG 3.3Å; K99-N127 PolarHBondContact NZ-OD1 3.05Å; S124-N127 WeakPolarHBondContact O-CB 3.29Å; S124-N127 PolarHBondContact O-N 2.79Å; S124-N127 VanDerWaalsContact O-N 3.14Å; S124-N127 PolarHBondContact O-ND2 2.86Å; S125-N127 PolarHBondContact O-N 3.44Å
128A85.8Confident87.3Confident25 Ų2558.9 Ų58.921%0.20732%0.321CS..  trans-79.1144.7-175.600000113.3S125 R131 Y140S125-A128 WeakPolarHBondContact O-CB 3.5Å; S125-A128 PolarHBondContact O-N 3.09Å; A128-R131 HydrophobicContact CB-CG 3.81Å; A128-Y140 HydrophobicContact CB-CD2 3.73Å; A128-Y140 HydrophobicContact CB-CG 3.9Å
129D87.1Confident87.5Confident101 Ų10156.1 Ų56.154%0.5431%0.308SS..SBendtrans-81.1-34.2167.9-60.4-33.4000111.6K141 F142 S143D129-K141 PolarHBondContact N-O 2.79Å; D129-K141 IonicContact OD2-NZ 2.77Å; D129-F142 WeakPolarHBondContact OD2-CA 3.31Å; D129-S143 PolarHBondContact OD2-N 3.12Å
130W88.6Confident87.9Confident94 Ų9453 Ų5336%0.35628%0.276SS..BIsolated β-bridgetrans-156.5142.4-177.3-177.219.3000110.8Y140 K141 W212 L215 V216W130-Y140 WeakPolarHBondContact O-CA 3.34Å; W130-K141 HydrophobicContact CB-CD 4.22Å; W130-K141 HydrophobicContact CB-CG 3.94Å; W130-K141 HydrophobicContact CE3-CD 4.13Å; W130-K141 PolarHBondContact O-N 3.32Å; W130-W212 AromaticContact CE2-NE1 3.83Å; W130-W212 AromaticContact NE1-NE1 3.74Å; W130-L215 HydrophobicContact CH2-CD2 3.65Å; W130-L215 HydrophobicContact CH2-CG 3.82Å; W130-L215 HydrophobicContact CZ2-CD2 3.79Å; W130-L215 HydrophobicContact CZ2-CG 4.43Å; W130-V216 HydrophobicContact CD2-CG2 4.43Å; W130-V216 HydrophobicContact CE3-CG2 3.9Å; W130-V216 HydrophobicContact CH2-CG2 4.44Å; W130-V216 HydrophobicContact CZ3-CG2 3.91Å
131R89Confident88Confident91 Ų9153.8 Ų53.834%0.34328%0.276SS..  trans-133.4162.5179.6-49.4-166.4-165.6169.66.2111.3S125 L126 A128S125-R131 VanDerWaalsContact C-CZ 3.45Å; S125-R131 PolarHBondContact O-NE 3.19Å; S125-R131 VanDerWaalsContact O-NE 3.1Å; S125-R131 PolarHBondContact O-NH2 2.79Å; S125-R131 PolarHBondContact OG-NH1 2.8Å; S125-R131 PolarHBondContact OG-NH2 2.93Å; S125-R131 VanDerWaalsContact OG-NH2 3.11Å; L126-R131 VanDerWaalsContact CA-NH2 3.26Å; L126-R131 VanDerWaalsContact N-NH2 3.1Å; A128-R131 HydrophobicContact CB-CG 3.81Å
132P85.1Confident88.1Confident12 Ų1250.7 Ų50.78%0.07826%0.255CS..  trans-53.2156165.9-23.232.9000112.1I137 A139 W212P132-I137 HydrophobicContact CG-CB 4.48Å; P132-I137 HydrophobicContact CG-CG2 4.3Å; P132-A139 WeakPolarHBondContact CD-O 3.2Å; P132-A139 HydrophobicContact CG-CB 4.02Å; P132-W212 HydrophobicContact CB-CG 4.28Å; P132-W212 HydrophobicContact CG-CB 4.48Å; P132-W212 HydrophobicContact CG-CD2 3.7Å; P132-W212 HydrophobicContact CG-CE3 3.94Å; P132-W212 HydrophobicContact CG-CG 3.94Å; P132-W212 HydrophobicContact CG-CZ3 4.45Å
133K77.6Confident88.1Confident207 Ų20753.1 Ų53.190%0.927%0.272SS*.SBendtrans-70.3-36.1-179.4-72.7-177.8-178.3172.80111.8
134Q72.3Confident88.1Confident81 Ų8154.4 Ų54.438%0.37928%0.281SS..SBendtrans-74125.7175.8-166.8168.332.800110.8D136 I137 E208Q134-D136 VanDerWaalsContact C-N 3.26Å; Q134-D136 WeakPolarHBondContact CG-OD1 3.35Å; Q134-D136 PolarHBondContact O-N 3Å; Q134-I137 HydrophobicContact CB-CD1 4.49Å; Q134-E208 WeakPolarHBondContact CB-OE1 3.46Å; Q134-E208 PolarHBondContact N-OE1 3.45Å; Q134-E208 VanDerWaalsContact N-OE1 3.16Å; Q134-E208 PolarHBondContact OE1-OE2 2.72Å
135S67Low88.3Confident113 Ų11357.6 Ų57.679%0.7930%0.295SS*.THydrogen-bonded Turntrans-77.9-1-167.764.50000115.3
136D84.3Confident88.8Confident60 Ų6062.5 Ų62.532%0.32133%0.327SS..THydrogen-bonded Turntrans-108.3-3.6-174.869.12.4000114.3R114 Q134 R169R114-D136 PolarHBondContact NH1-O 2.84Å; Q134-D136 VanDerWaalsContact C-N 3.26Å; Q134-D136 WeakPolarHBondContact CG-OD1 3.35Å; Q134-D136 PolarHBondContact O-N 3Å; D136-R169 IonicContact OD1-NH1 3.6Å; D136-R169 PolarHBondContact OD1-NH1 2.78Å; D136-R169 IonicContact OD2-NH1 2.67Å; D136-R169 PolarHBondContact OD2-NH1 2.82Å
137I93.1Very high89.6Confident10 Ų1057.7 Ų57.75%0.05131%0.309CS..SBendtrans-87.7120.8171.4-57.4174.7000108.3P132 Q134 A139 D154 E208 Q209P132-I137 HydrophobicContact CG-CB 4.48Å; P132-I137 HydrophobicContact CG-CG2 4.3Å; Q134-I137 HydrophobicContact CB-CD1 4.49Å; I137-A139 HydrophobicContact CG2-CB 3.88Å; I137-A139 PolarHBondContact O-N 2.93Å; I137-D154 HydrophobicContact CG2-CB 4.12Å; I137-E208 HydrophobicContact CD1-CB 4.35Å; I137-E208 HydrophobicContact CD1-CG 4.19Å; I137-Q209 HydrophobicContact CD1-CB 4.49Å; I137-Q209 HydrophobicContact CG2-CB 4.34Å; I137-Q209 HydrophobicContact CG2-CG 4.13Å
138Y96.9Very high90.7Very high3 Ų355.3 Ų55.31%0.01230%0.295CS..  trans-85.660.7179.1-175.8-111.5000111.4H102 W104 M118 L122 D123 S124 Y140 D154H102-Y138 WeakPolarHBondContact O-CE1 3.18Å; H102-Y138 PolarHBondContact O-OH 2.77Å; W104-Y138 HydrophobicContact CB-CD1 4.2Å; W104-Y138 AromaticContact CD1-CD1 3.87Å; W104-Y138 AromaticContact CD1-CE1 3.47Å; W104-Y138 VanDerWaalsContact CD1-CE1 3.47Å; W104-Y138 AromaticContact CD2-CD1 3.27Å; W104-Y138 HydrophobicContact CD2-CD1 3.27Å; W104-Y138 HydrophobicContact CD2-CD2 4.2Å; W104-Y138 AromaticContact CD2-CE1 3.65Å; W104-Y138 HydrophobicContact CD2-CE1 3.65Å; W104-Y138 HydrophobicContact CD2-CE2 4.48Å; W104-Y138 AromaticContact CD2-CG 3.57Å; W104-Y138 HydrophobicContact CD2-CG 3.57Å; W104-Y138 AromaticContact CE2-CD1 3.54Å; W104-Y138 AromaticContact CE2-CD2 3.82Å; W104-Y138 AromaticContact CE2-CE1 3.51Å; W104-Y138 AromaticContact CE2-CE2 3.76Å; W104-Y138 AromaticContact CE2-CG 3.68Å; W104-Y138 AromaticContact CE2-CZ 3.61Å; W104-Y138 VanDerWaalsContact CE3-CB 3.49Å; W104-Y138 AromaticContact CE3-CD1 3.64Å; W104-Y138 HydrophobicContact CE3-CD1 3.64Å; W104-Y138 HydrophobicContact CE3-CD2 4.26Å; W104-Y138 HydrophobicContact CE3-CE1 4.43Å; W104-Y138 AromaticContact CE3-CG 3.52Å; W104-Y138 HydrophobicContact CE3-CG 3.52Å; W104-Y138 AromaticContact CG-CD1 3.53Å; W104-Y138 HydrophobicContact CG-CD1 3.53Å; W104-Y138 AromaticContact CG-CE1 3.64Å; W104-Y138 HydrophobicContact CG-CE1 3.64Å; W104-Y138 HydrophobicContact CG-CG 4.31Å; W104-Y138 AromaticContact CH2-CD2 3.78Å; W104-Y138 HydrophobicContact CH2-CD2 3.78Å; W104-Y138 HydrophobicContact CH2-CE2 4.3Å; W104-Y138 AromaticContact CH2-CG 3.88Å; W104-Y138 HydrophobicContact CH2-CG 3.88Å; W104-Y138 HydrophobicContact CZ2-CD1 4.16Å; W104-Y138 AromaticContact CZ2-CD2 3.58Å; W104-Y138 HydrophobicContact CZ2-CD2 3.58Å; W104-Y138 HydrophobicContact CZ2-CE1 4.24Å; W104-Y138 AromaticContact CZ2-CE2 3.64Å; W104-Y138 HydrophobicContact CZ2-CE2 3.64Å; W104-Y138 AromaticContact CZ2-CG 3.82Å; W104-Y138 HydrophobicContact CZ2-CG 3.82Å; W104-Y138 AromaticContact CZ2-CZ 3.98Å; W104-Y138 HydrophobicContact CZ3-CD1 4.28Å; W104-Y138 HydrophobicContact CZ3-CD2 4.09Å; W104-Y138 AromaticContact CZ3-CG 3.71Å; W104-Y138 HydrophobicContact CZ3-CG 3.71Å; W104-Y138 AromaticContact NE1-CD1 3.82Å; W104-Y138 AromaticContact NE1-CE1 3.33Å; W104-Y138 VanDerWaalsContact NE1-CE1 3.33Å; W104-Y138 AromaticContact NE1-CZ 3.44Å; M118-Y138 HydrophobicContact CE-CD2 3.38Å; M118-Y138 HydrophobicContact CE-CE2 4Å; M118-Y138 HydrophobicContact CE-CG 4.28Å; L122-Y138 PolarHBondContact O-OH 2.83Å; D123-Y138 WeakPolarHBondContact OD1-CE2 3.44Å; S124-Y138 PolarHBondContact N-OH 3.29Å; S124-Y138 PolarHBondContact OG-OH 2.82Å; Y138-Y140 HydrophobicContact CE1-CE1 4.34Å; Y138-Y140 HydrophobicContact CE2-CE1 4.25Å; Y138-Y140 AromaticContact CZ-CE1 3.93Å; Y138-D154 PolarHBondContact N-OD2 3.16Å
139A97.5Very high91.3Very high1 Ų154.2 Ų54.21%0.00829%0.286CS..  trans-122.7142.917600000110.3P132 I137 V152 Q209 W212P132-A139 WeakPolarHBondContact CD-O 3.2Å; P132-A139 HydrophobicContact CG-CB 4.02Å; I137-A139 HydrophobicContact CG2-CB 3.88Å; I137-A139 PolarHBondContact O-N 2.93Å; A139-V152 CarbonylContact C-O 3.54Å; A139-V152 WeakPolarHBondContact CA-O 3.16Å; A139-V152 WeakPolarHBondContact CB-O 3.49Å; A139-Q209 HydrophobicContact CB-CG 4.18Å; A139-W212 HydrophobicContact CB-CE3 4.37Å; A139-W212 HydrophobicContact CB-CH2 4.17Å; A139-W212 HydrophobicContact CB-CZ3 3.76Å
140Y97.9Very high91.8Very high0 Ų049.5 Ų49.50%026%0.261CS..EExtended strand (participates in β ladder)trans-162.9158.4-179.664.8-85.6000112.4H101 S124 A128 W130 Y138 F142 V151 V152H101-Y140 AromaticContact ND1-CE2 3.62Å; H101-Y140 AromaticContact ND1-CZ 3.8Å; H101-Y140 PolarHBondContact ND1-OH 3.37Å; S124-Y140 PolarHBondContact OG-OH 3.45Å; A128-Y140 HydrophobicContact CB-CD2 3.73Å; A128-Y140 HydrophobicContact CB-CG 3.9Å; W130-Y140 WeakPolarHBondContact O-CA 3.34Å; Y138-Y140 HydrophobicContact CE1-CE1 4.34Å; Y138-Y140 HydrophobicContact CE2-CE1 4.25Å; Y138-Y140 AromaticContact CZ-CE1 3.93Å; Y140-F142 HydrophobicContact CD2-CD1 4.22Å; Y140-F142 AromaticContact CE2-CD1 3.79Å; Y140-F142 HydrophobicContact CE2-CD1 3.79Å; Y140-F142 HydrophobicContact CE2-CE1 4.26Å; Y140-V151 WeakPolarHBondContact O-CA 3.43Å; Y140-V152 HydrophobicContact CD1-CB 4.02Å; Y140-V152 HydrophobicContact CD1-CG1 4.4Å; Y140-V152 HydrophobicContact CE1-CB 3.64Å; Y140-V152 HydrophobicContact CE1-CG1 3.81Å; Y140-V152 HydrophobicContact CE1-CG2 3.98Å; Y140-V152 HydrophobicContact CE2-CB 4.36Å; Y140-V152 HydrophobicContact CE2-CG2 4.03Å; Y140-V152 PolarHBondContact N-O 2.75Å; Y140-V152 PolarHBondContact O-N 3.27Å
141K97.5Very high92.3Very high38 Ų3845 Ų4517%0.16524%0.244CC..EExtended strand (participates in β ladder)trans-111.8154168.979.6170.6-160.272.80112.3D129 W130 V149 F150 V151 V216D129-K141 PolarHBondContact N-O 2.79Å; D129-K141 IonicContact OD2-NZ 2.77Å; W130-K141 HydrophobicContact CB-CD 4.22Å; W130-K141 HydrophobicContact CB-CG 3.94Å; W130-K141 HydrophobicContact CE3-CD 4.13Å; W130-K141 PolarHBondContact O-N 3.32Å; K141-V149 HydrophobicContact CB-CG1 4.21Å; K141-V149 HydrophobicContact CD-CG1 4.26Å; K141-F150 CarbonylContact C-O 3.59Å; K141-F150 WeakPolarHBondContact CA-O 3.22Å; K141-F150 WeakPolarHBondContact CB-O 3.32Å; K141-V151 HydrophobicContact CB-CG2 4.12Å; K141-V216 HydrophobicContact CD-CG1 3.88Å; K141-V216 HydrophobicContact CD-CG2 4.32Å
142F97.9Very high92.8Very high11 Ų1140.7 Ų40.75%0.04823%0.228CC..EExtended strand (participates in β ladder)trans-145.6156.5167.567-81.4000110.6F64 L66 H101 D129 Y140 P144 F150 V152F64-F142 HydrophobicContact CD2-CE2 4.39Å; F64-F142 HydrophobicContact CD2-CZ 4.35Å; F64-F142 HydrophobicContact CE2-CE2 4.14Å; F64-F142 HydrophobicContact CE2-CZ 4.01Å; F64-F142 HydrophobicContact CZ-CE2 4.21Å; F64-F142 HydrophobicContact CZ-CZ 4.42Å; L66-F142 HydrophobicContact CD2-CZ 4.33Å; H101-F142 AromaticContact CD2-CE2 3.96Å; H101-F142 AromaticContact CD2-CZ 3.63Å; H101-F142 AromaticContact CE1-CD1 3.62Å; H101-F142 AromaticContact CE1-CD2 3.87Å; H101-F142 AromaticContact CE1-CE1 3.59Å; H101-F142 AromaticContact CE1-CE2 3.85Å; H101-F142 AromaticContact CE1-CG 3.75Å; H101-F142 AromaticContact CE1-CZ 3.71Å; H101-F142 AromaticContact CG-CE1 3.86Å; H101-F142 AromaticContact CG-CZ 3.82Å; H101-F142 AromaticContact ND1-CD1 3.85Å; H101-F142 AromaticContact ND1-CE1 3.54Å; H101-F142 AromaticContact ND1-CZ 3.88Å; H101-F142 AromaticContact NE2-CD2 3.84Å; H101-F142 AromaticContact NE2-CE1 3.98Å; H101-F142 AromaticContact NE2-CE2 3.53Å; H101-F142 AromaticContact NE2-CZ 3.6Å; D129-F142 WeakPolarHBondContact OD2-CA 3.31Å; Y140-F142 HydrophobicContact CD2-CD1 4.22Å; Y140-F142 AromaticContact CE2-CD1 3.79Å; Y140-F142 HydrophobicContact CE2-CD1 3.79Å; Y140-F142 HydrophobicContact CE2-CE1 4.26Å; F142-P144 HydrophobicContact CE2-CB 4.42Å; F142-P144 HydrophobicContact CE2-CG 4.36Å; F142-F150 HydrophobicContact CD1-CB 3.89Å; F142-F150 HydrophobicContact CD2-CB 4.35Å; F142-F150 HydrophobicContact CE1-CB 3.36Å; F142-F150 HydrophobicContact CE1-CG 4.27Å; F142-F150 HydrophobicContact CE2-CB 3.88Å; F142-F150 HydrophobicContact CE2-CD2 4.41Å; F142-F150 HydrophobicContact CE2-CG 4.17Å; F142-F150 HydrophobicContact CG-CB 4.37Å; F142-F150 HydrophobicContact CZ-CB 3.36Å; F142-F150 HydrophobicContact CZ-CD1 4.24Å; F142-F150 HydrophobicContact CZ-CD2 4.47Å; F142-F150 AromaticContact CZ-CG 3.79Å; F142-F150 HydrophobicContact CZ-CG 3.79Å; F142-F150 PolarHBondContact N-O 3.23Å; F142-F150 PolarHBondContact O-N 3.04Å; F142-V152 HydrophobicContact CE1-CG2 4.36Å
143S97.6Very high93.4Very high51 Ų5140.2 Ų40.236%0.35722%0.224SC..EExtended strand (participates in β ladder)trans-117.5106176.1-175.90000110.6D129 F145 F148D129-S143 PolarHBondContact OD2-N 3.12Å; S143-F145 VanDerWaalsContact C-N 3.33Å; S143-F145 PolarHBondContact OG-O 2.9Å; S143-F148 WeakPolarHBondContact CA-O 3.36Å; S143-F148 WeakPolarHBondContact CB-O 3.27Å; S143-F148 PolarHBondContact OG-O 2.95Å
144P96.5Very high94.4Very high44 Ų4430.4 Ų30.429%0.28618%0.182SC..EExtended strand (participates in β ladder)trans-75.8-23.6178.430.3-34.2000112.7F14 F64 F142 F150F14-P144 HydrophobicContact CD2-CB 4.39Å; F14-P144 HydrophobicContact CD2-CG 4.29Å; F14-P144 HydrophobicContact CE2-CB 4.41Å; F14-P144 HydrophobicContact CE2-CG 3.82Å; F14-P144 HydrophobicContact CZ-CG 3.98Å; F64-P144 HydrophobicContact CD1-CB 4.05Å; F64-P144 HydrophobicContact CE1-CB 3.53Å; F64-P144 HydrophobicContact CE1-CG 3.81Å; F64-P144 HydrophobicContact CZ-CB 4.34Å; F64-P144 HydrophobicContact CZ-CG 4.19Å; F142-P144 HydrophobicContact CE2-CB 4.42Å; F142-P144 HydrophobicContact CE2-CG 4.36Å; P144-F150 HydrophobicContact CG-CD2 3.66Å; P144-F150 HydrophobicContact CG-CE2 3.71Å
145F97.6Very high95.7Very high70 Ų7026.5 Ų26.531%0.30716%0.164SC..EExtended strand (participates in β ladder)trans-151.3144.6-178.6-168.8-90000110.2L13 F14 S143 G147 F148L13-F145 HydrophobicContact CB-CD1 4.19Å; L13-F145 HydrophobicContact CB-CD2 4.4Å; L13-F145 HydrophobicContact CB-CE1 4.12Å; L13-F145 HydrophobicContact CB-CE2 4.3Å; L13-F145 HydrophobicContact CB-CG 4.36Å; L13-F145 HydrophobicContact CB-CZ 4.17Å; L13-F145 HydrophobicContact CD1-CD1 4.27Å; L13-F145 HydrophobicContact CD1-CE1 4.06Å; L13-F145 HydrophobicContact CD2-CE1 3.98Å; L13-F145 HydrophobicContact CD2-CZ 3.91Å; L13-F145 HydrophobicContact CG-CE1 4.28Å; L13-F145 HydrophobicContact CG-CZ 4.49Å; F14-F145 HydrophobicContact CD1-CB 3.43Å; F14-F145 VanDerWaalsContact CD1-CB 3.43Å; F14-F145 HydrophobicContact CD1-CD2 4.45Å; F14-F145 AromaticContact CD1-CG 3.95Å; F14-F145 HydrophobicContact CD1-CG 3.95Å; F14-F145 HydrophobicContact CE1-CB 3.77Å; F14-F145 HydrophobicContact CE1-CG 4.49Å; F14-F145 HydrophobicContact CG-CB 4.22Å; S143-F145 VanDerWaalsContact C-N 3.33Å; S143-F145 PolarHBondContact OG-O 2.9Å; F145-G147 PolarHBondContact O-N 3.43Å; F145-F148 HydrophobicContact CB-CD2 4.42Å; F145-F148 AromaticContact CD1-CD2 3.98Å; F145-F148 HydrophobicContact CD1-CD2 3.98Å; F145-F148 HydrophobicContact CD1-CE2 4.33Å; F145-F148 PolarHBondContact O-N 3.43Å
146P97.7Very high97.2Very high106 Ų10621.1 Ų21.169%0.68813%0.126SC*.THydrogen-bonded Turntrans-52.9127.7177.8-27.535.4000112.8
147G98Very high97.8Very high30 Ų3018.4 Ų18.431%0.30911%0.112SC..THydrogen-bonded Turntrans90.6-5.2-176.200000114.6F145 E225 K226F145-G147 PolarHBondContact O-N 3.43Å; G147-E225 CarbonylContact O-C 3.55Å; G147-E225 VanDerWaalsContact O-CA 3.29Å; G147-E225 WeakPolarHBondContact O-CA 3.32Å; G147-K226 PolarHBondContact O-N 2.89Å
148F98.6Very high98Very high13 Ų1319.6 Ų19.66%0.05712%0.119CC..EExtended strand (participates in β ladder)trans-122.6133.3179.4-68.6-96.5000111.3L13 F14 S143 F145 K226 V304 F324L13-F148 HydrophobicContact CD1-CD2 4.39Å; L13-F148 HydrophobicContact CD1-CE2 3.4Å; L13-F148 HydrophobicContact CD1-CZ 3.76Å; F14-F148 HydrophobicContact CE1-CB 3.91Å; F14-F148 AromaticContact CE1-CD1 3.9Å; F14-F148 HydrophobicContact CE1-CD1 3.9Å; F14-F148 AromaticContact CE1-CD2 3.9Å; F14-F148 HydrophobicContact CE1-CD2 3.9Å; F14-F148 HydrophobicContact CE1-CE1 4.41Å; F14-F148 HydrophobicContact CE1-CE2 4.43Å; F14-F148 AromaticContact CE1-CG 3.61Å; F14-F148 HydrophobicContact CE1-CG 3.61Å; F14-F148 HydrophobicContact CZ-CB 4.03Å; F14-F148 HydrophobicContact CZ-CD1 4.02Å; F14-F148 HydrophobicContact CZ-CG 4Å; S143-F148 WeakPolarHBondContact CA-O 3.36Å; S143-F148 WeakPolarHBondContact CB-O 3.27Å; S143-F148 PolarHBondContact OG-O 2.95Å; F145-F148 HydrophobicContact CB-CD2 4.42Å; F145-F148 AromaticContact CD1-CD2 3.98Å; F145-F148 HydrophobicContact CD1-CD2 3.98Å; F145-F148 HydrophobicContact CD1-CE2 4.33Å; F145-F148 PolarHBondContact O-N 3.43Å; F148-K226 WeakPolarHBondContact CA-O 3.25Å; F148-K226 HydrophobicContact CD1-CB 3.92Å; F148-K226 HydrophobicContact CE1-CB 3.9Å; F148-K226 HydrophobicContact CE1-CG 4.25Å; F148-V304 HydrophobicContact CD1-CG1 3.89Å; F148-V304 HydrophobicContact CE1-CG1 3.37Å; F148-V304 HydrophobicContact CZ-CG1 3.83Å; F148-F324 AromaticContact CE1-CE2 3.63Å; F148-F324 HydrophobicContact CE1-CE2 3.63Å; F148-F324 AromaticContact CE1-CZ 3.83Å; F148-F324 HydrophobicContact CE1-CZ 3.83Å; F148-F324 AromaticContact CZ-CE2 3.95Å; F148-F324 HydrophobicContact CZ-CE2 3.95Å
149V98.7Very high98.1Very high3 Ų319.5 Ų19.52%0.01812%0.119CC..EExtended strand (participates in β ladder)trans-128.6135.1179.8177.40000109.3K141 V151 E225 K226 V227 T228K141-V149 HydrophobicContact CB-CG1 4.21Å; K141-V149 HydrophobicContact CD-CG1 4.26Å; V149-V151 HydrophobicContact CG1-CG2 4.06Å; V149-E225 HydrophobicContact CG2-CB 4.33Å; V149-E225 VanDerWaalsContact CG2-OE2 3.23Å; V149-E225 WeakPolarHBondContact CG2-OE2 3.44Å; V149-K226 PolarHBondContact N-O 3.34Å; V149-V227 HydrophobicContact CB-CG2 4.23Å; V149-V227 CarbonylContact O-C 3.56Å; V149-V227 VanDerWaalsContact O-CA 3.3Å; V149-V227 WeakPolarHBondContact O-CA 3.34Å; V149-T228 PolarHBondContact O-N 2.93Å
150F98.8Very high98.1Very high1 Ų120 Ų200%0.00412%0.121CC..EExtended strand (participates in β ladder)trans-111137.2169.7-77.8-108.1000108.9F14 F16 F64 L66 K141 F142 P144 T228 V230F14-F150 AromaticContact CE2-CE2 3.84Å; F14-F150 HydrophobicContact CE2-CE2 3.84Å; F14-F150 HydrophobicContact CE2-CZ 4.09Å; F14-F150 AromaticContact CZ-CE2 3.83Å; F14-F150 HydrophobicContact CZ-CE2 3.83Å; F14-F150 HydrophobicContact CZ-CZ 4.32Å; F16-F150 HydrophobicContact CD1-CZ 4.14Å; F16-F150 HydrophobicContact CE1-CE1 4.12Å; F16-F150 AromaticContact CE1-CZ 3.7Å; F16-F150 HydrophobicContact CE1-CZ 3.7Å; F16-F150 HydrophobicContact CE2-CE1 4.47Å; F16-F150 HydrophobicContact CZ-CE1 4.04Å; F16-F150 HydrophobicContact CZ-CZ 4.07Å; F64-F150 HydrophobicContact CE2-CD1 4.45Å; F64-F150 HydrophobicContact CE2-CE1 4.28Å; F64-F150 HydrophobicContact CZ-CD1 4.37Å; F64-F150 HydrophobicContact CZ-CD2 4.34Å; F64-F150 HydrophobicContact CZ-CE1 4.02Å; F64-F150 AromaticContact CZ-CE2 3.99Å; F64-F150 HydrophobicContact CZ-CE2 3.99Å; F64-F150 AromaticContact CZ-CZ 3.82Å; F64-F150 HydrophobicContact CZ-CZ 3.82Å; L66-F150 HydrophobicContact CD1-CD1 4.11Å; L66-F150 HydrophobicContact CD1-CE1 3.95Å; K141-F150 CarbonylContact C-O 3.59Å; K141-F150 WeakPolarHBondContact CA-O 3.22Å; K141-F150 WeakPolarHBondContact CB-O 3.32Å; F142-F150 HydrophobicContact CD1-CB 3.89Å; F142-F150 HydrophobicContact CD2-CB 4.35Å; F142-F150 HydrophobicContact CE1-CB 3.36Å; F142-F150 HydrophobicContact CE1-CG 4.27Å; F142-F150 HydrophobicContact CE2-CB 3.88Å; F142-F150 HydrophobicContact CE2-CD2 4.41Å; F142-F150 HydrophobicContact CE2-CG 4.17Å; F142-F150 HydrophobicContact CG-CB 4.37Å; F142-F150 HydrophobicContact CZ-CB 3.36Å; F142-F150 HydrophobicContact CZ-CD1 4.24Å; F142-F150 HydrophobicContact CZ-CD2 4.47Å; F142-F150 AromaticContact CZ-CG 3.79Å; F142-F150 HydrophobicContact CZ-CG 3.79Å; F142-F150 PolarHBondContact N-O 3.23Å; F142-F150 PolarHBondContact O-N 3.04Å; P144-F150 HydrophobicContact CG-CD2 3.66Å; P144-F150 HydrophobicContact CG-CE2 3.71Å; F150-T228 WeakPolarHBondContact CA-O 3.36Å; F150-T228 HydrophobicContact CD1-CG2 3.94Å; F150-T228 HydrophobicContact CE1-CG2 3.67Å; F150-T228 HydrophobicContact CZ-CG2 4.39Å; F150-V230 HydrophobicContact CD1-CG2 4.1Å
151V98.8Very high98.1Very high0 Ų020.9 Ų20.90%013%0.126CC..EExtended strand (participates in β ladder)trans-125116.4177.5-171.20000108.9Y140 K141 V149 L153 W212 L213 V216 V227 T228 L229 V230Y140-V151 WeakPolarHBondContact O-CA 3.43Å; K141-V151 HydrophobicContact CB-CG2 4.12Å; V149-V151 HydrophobicContact CG1-CG2 4.06Å; V151-L153 HydrophobicContact CG1-CD2 3.93Å; V151-W212 HydrophobicContact CG1-CH2 3.6Å; V151-W212 HydrophobicContact CG1-CZ3 3.76Å; V151-L213 HydrophobicContact CG1-CD1 4Å; V151-V216 HydrophobicContact CG2-CG1 3.97Å; V151-V227 HydrophobicContact CG2-CG1 3.91Å; V151-T228 PolarHBondContact N-O 3.46Å; V151-L229 HydrophobicContact CB-CD2 3.67Å; V151-L229 HydrophobicContact CG1-CD2 4.37Å; V151-L229 HydrophobicContact CG2-CD2 3.94Å; V151-L229 CarbonylContact O-C 3.38Å; V151-V230 PolarHBondContact O-N 3.31Å
152V98.8Very high97.9Very high0 Ų020 Ų200%013%0.128CC..EExtended strand (participates in β ladder)trans-90.4127.5172.7177.90000108.6V103 A139 Y140 F142 V230V103-V152 HydrophobicContact CG2-CG1 4.14Å; A139-V152 CarbonylContact C-O 3.54Å; A139-V152 WeakPolarHBondContact CA-O 3.16Å; A139-V152 WeakPolarHBondContact CB-O 3.49Å; Y140-V152 HydrophobicContact CD1-CB 4.02Å; Y140-V152 HydrophobicContact CD1-CG1 4.4Å; Y140-V152 HydrophobicContact CE1-CB 3.64Å; Y140-V152 HydrophobicContact CE1-CG1 3.81Å; Y140-V152 HydrophobicContact CE1-CG2 3.98Å; Y140-V152 HydrophobicContact CE2-CB 4.36Å; Y140-V152 HydrophobicContact CE2-CG2 4.03Å; Y140-V152 PolarHBondContact N-O 2.75Å; Y140-V152 PolarHBondContact O-N 3.27Å; F142-V152 HydrophobicContact CE1-CG2 4.36Å; V152-V230 CarbonylContact C-O 3.59Å; V152-V230 WeakPolarHBondContact CA-O 3.17Å; V152-V230 HydrophobicContact CG2-CB 4.31Å
153L98.8Very high97.7Very high2 Ų220 Ų201%0.0113%0.129CC..  trans-109.9145.1-178.3-59.7177.1000111.4V151 F205 W212 L213 V230 L252 Y265V151-L153 HydrophobicContact CG1-CD2 3.93Å; L153-F205 HydrophobicContact CB-CD1 4.36Å; L153-F205 HydrophobicContact CB-CE1 3.86Å; L153-F205 HydrophobicContact CD1-CE1 4.29Å; L153-W212 HydrophobicContact CD2-CZ3 4.19Å; L153-L213 HydrophobicContact CD1-CD2 4.2Å; L153-L213 HydrophobicContact CD2-CD1 4.28Å; L153-L213 HydrophobicContact CD2-CD2 4.18Å; L153-V230 PolarHBondContact N-O 3.12Å; L153-L252 HydrophobicContact CD1-CD1 4.42Å; L153-L252 HydrophobicContact CD1-CD2 3.99Å; L153-Y265 HydrophobicContact CD1-CE2 4.39Å
154D98.6Very high97.5Very high1 Ų121.5 Ų21.51%0.00514%0.137CC..  trans-94.294.4175.1-174.7-12.5000109.7R114 I137 Y138 Y156 D157 Q209R114-D154 IonicContact CZ-OD1 3.82Å; R114-D154 IonicContact CZ-OD2 3.49Å; R114-D154 IonicContact NH1-OD1 2.89Å; R114-D154 IonicContact NH1-OD2 3.83Å; R114-D154 PolarHBondContact NH1-OD2 2.83Å; R114-D154 IonicContact NH2-OD1 2.78Å; R114-D154 PolarHBondContact NH2-OD1 2.82Å; R114-D154 IonicContact NH2-OD2 3.05Å; R114-D154 PolarHBondContact NH2-OD2 2.95Å; I137-D154 HydrophobicContact CG2-CB 4.12Å; Y138-D154 PolarHBondContact N-OD2 3.16Å; D154-Y156 PolarHBondContact O-N 3.47Å; D154-Y156 WeakPolarHBondContact OD1-CA 3.36Å; D154-Y156 PolarHBondContact OD1-N 2.83Å; D154-D157 HydrophobicContact CB-CB 4.25Å; D154-D157 WeakPolarHBondContact O-CB 3.3Å; D154-D157 PolarHBondContact O-N 3.38Å; D154-D157 PolarHBondContact OD1-N 3.23Å; D154-D157 VanDerWaalsContact OD1-N 3.11Å; D154-Q209 PolarHBondContact O-NE2 3.45Å
155A98.6Very high97.4Very high0 Ų026.4 Ų26.40%016%0.156CC..THydrogen-bonded Turntrans-70.8-3.5178.900000114.1G203 G204 F205 S231 I233A155-G203 CarbonylContact O-C 3.53Å; A155-G203 WeakPolarHBondContact O-CA 3.44Å; A155-G204 CarbonylContact C-O 3.43Å; A155-G204 PolarHBondContact O-N 3.35Å; A155-F205 HydrophobicContact CB-CE1 3.97Å; A155-F205 HydrophobicContact CB-CZ 4.01Å; A155-S231 WeakPolarHBondContact CB-OG 3.38Å; A155-I233 HydrophobicContact CB-CB 3.88Å; A155-I233 HydrophobicContact CB-CD1 3.76Å; A155-I233 HydrophobicContact CB-CG1 3.62Å
156Y98.4Very high97.3Very high0 Ų028.6 Ų28.60%018%0.18CC..THydrogen-bonded Turntrans-114.111180-67.6-86.4000112.2G105 N106 F109 R114 D154 V158 S159 L161 F201 H232 I233G105-Y156 VanDerWaalsContact C-CE2 3.48Å; N106-Y156 HydrophobicContact CB-CE1 3.69Å; N106-Y156 VanDerWaalsContact CB-OH 3.23Å; N106-Y156 WeakPolarHBondContact CB-OH 3.45Å; N106-Y156 VanDerWaalsContact N-CZ 3.27Å; N106-Y156 PolarHBondContact N-OH 3.33Å; N106-Y156 PolarHBondContact OD1-OH 3.08Å; N106-Y156 VanDerWaalsContact OD1-OH 3.05Å; F109-Y156 HydrophobicContact CD2-CD1 4.12Å; F109-Y156 AromaticContact CD2-CD2 3.97Å; F109-Y156 HydrophobicContact CD2-CD2 3.97Å; F109-Y156 AromaticContact CD2-CG 3.66Å; F109-Y156 HydrophobicContact CD2-CG 3.66Å; F109-Y156 HydrophobicContact CE2-CD1 4.39Å; F109-Y156 AromaticContact CE2-CD2 3.62Å; F109-Y156 HydrophobicContact CE2-CD2 3.62Å; F109-Y156 AromaticContact CE2-CG 3.5Å; F109-Y156 HydrophobicContact CE2-CG 3.5Å; F109-Y156 VanDerWaalsContact CE2-CG 3.5Å; R114-Y156 PolarHBondContact NH2-O 3.43Å; D154-Y156 PolarHBondContact O-N 3.47Å; D154-Y156 WeakPolarHBondContact OD1-CA 3.36Å; D154-Y156 PolarHBondContact OD1-N 2.83Å; Y156-V158 VanDerWaalsContact C-N 3.29Å; Y156-V158 PolarHBondContact O-N 2.91Å; Y156-S159 WeakPolarHBondContact O-CB 3.22Å; Y156-S159 PolarHBondContact O-OG 3.01Å; Y156-L161 HydrophobicContact CD1-CB 4.24Å; Y156-L161 HydrophobicContact CD1-CD1 4.36Å; Y156-L161 HydrophobicContact CE1-CD1 4.07Å; Y156-F201 WeakPolarHBondContact CE1-O 3.3Å; Y156-F201 PolarHBondContact OH-O 3.38Å; Y156-H232 HydrophobicContact CE2-CB 4.42Å; Y156-H232 AromaticContact CE2-CD2 3.8Å; Y156-H232 PolarHBondContact OH-CD2 3.07Å; Y156-I233 HydrophobicContact CE1-CD1 4.18Å; Y156-I233 HydrophobicContact CE2-CD1 3.99Å; Y156-I233 HydrophobicContact CE2-CG1 4.05Å
157D97.4Very high97.2Very high3 Ų324.9 Ų24.92%0.01616%0.157CC..SBendtrans-57.3-43.5174.5174.112.3000111.2D154 R169 S206 Q209D154-D157 HydrophobicContact CB-CB 4.25Å; D154-D157 WeakPolarHBondContact O-CB 3.3Å; D154-D157 PolarHBondContact O-N 3.38Å; D154-D157 PolarHBondContact OD1-N 3.23Å; D154-D157 VanDerWaalsContact OD1-N 3.11Å; D157-R169 PolarHBondContact O-NH2 2.83Å; D157-R169 IonicContact OD1-CZ 2.68Å; D157-R169 IonicContact OD1-NH2 2.86Å; D157-R169 PolarHBondContact OD1-NH2 2.8Å; D157-S206 WeakPolarHBondContact OD2-CB 3.47Å; D157-S206 PolarHBondContact OD2-N 2.68Å; D157-S206 PolarHBondContact OD2-OG 2.93Å; D157-Q209 WeakPolarHBondContact OD2-CB 3.14Å; D157-Q209 PolarHBondContact OD2-NE2 3.23Å
158V97.8Very high97Very high35 Ų3529.7 Ų29.721%0.21217%0.171CC..BIsolated β-bridgetrans-105.794.9165.3-177.70000108.2Y156 A173 L176 G203 G204 W247Y156-V158 VanDerWaalsContact C-N 3.29Å; Y156-V158 PolarHBondContact O-N 2.91Å; V158-A173 HydrophobicContact CG1-CB 4.2Å; V158-L176 HydrophobicContact CG1-CD2 4.15Å; V158-G203 CarbonylContact O-C 3.1Å; V158-G203 WeakPolarHBondContact O-CA 3.32Å; V158-G204 PolarHBondContact N-O 3.02Å; V158-G204 PolarHBondContact O-N 3.48Å; V158-W247 HydrophobicContact CG1-CE3 4.11Å; V158-W247 HydrophobicContact CG1-CZ3 4.12Å
159S97.9Very high96.8Very high0 Ų031.9 Ų31.90%018%0.179CC..SBendtrans-157.9173.4177.273.70000112.2Y156 L161 I163 A173Y156-S159 WeakPolarHBondContact O-CB 3.22Å; Y156-S159 PolarHBondContact O-OG 3.01Å; S159-L161 VanDerWaalsContact C-N 3.33Å; S159-L161 PolarHBondContact OG-N 3.11Å; S159-L161 PolarHBondContact OG-O 2.91Å; S159-I163 WeakPolarHBondContact O-CG1 3.5Å; S159-A173 WeakPolarHBondContact O-CB 3.45Å
160L97.9Very high96.7Very high12 Ų1233.1 Ų33.16%0.06318%0.183CC..SBendtrans-88.6-2.8168-59.2-172.7000112.6Y170 A173 M174 I177 L186 M200 W247L160-Y170 HydrophobicContact CB-CE2 3.98Å; L160-Y170 HydrophobicContact CD2-CD2 4.12Å; L160-Y170 HydrophobicContact CD2-CE1 4.19Å; L160-Y170 HydrophobicContact CD2-CE2 3.81Å; L160-Y170 HydrophobicContact CD2-CG 4.45Å; L160-Y170 HydrophobicContact CG-CE2 4.46Å; L160-Y170 WeakPolarHBondContact O-CE2 3.44Å; L160-A173 HydrophobicContact CD2-CB 4.03Å; L160-M174 HydrophobicContact CD1-CE 3.59Å; L160-M174 HydrophobicContact CD1-SD 4.17Å; L160-M174 HydrophobicContact CD2-CB 3.9Å; L160-M174 HydrophobicContact CD2-CE 3.91Å; L160-M174 HydrophobicContact CG-CE 4.4Å; L160-I177 HydrophobicContact CD1-CG2 4.13Å; L160-L186 HydrophobicContact CD1-CD1 3.78Å; L160-M200 HydrophobicContact CB-CE 4.29Å; L160-M200 HydrophobicContact CB-CG 4.34Å; L160-M200 HydrophobicContact CD1-CE 3.6Å; L160-W247 HydrophobicContact CG-CH2 4.35Å
161L97.2Very high96.7Very high18 Ų1836.9 Ų36.99%0.09420%0.204CC..SBendtrans-106.8138.3-177-60.5-179.2000110.5N106 F109 Y110 Y156 S159 I163 M200N106-L161 HydrophobicContact CB-CD1 3.64Å; F109-L161 HydrophobicContact CB-CB 3.79Å; F109-L161 HydrophobicContact CG-CB 4.39Å; Y110-L161 HydrophobicContact CD1-CD1 4.17Å; Y110-L161 HydrophobicContact CD1-CD2 4.05Å; Y110-L161 HydrophobicContact CE1-CD1 3.43Å; Y110-L161 VanDerWaalsContact CE1-CD1 3.43Å; Y110-L161 HydrophobicContact CE1-CD2 3.69Å; Y110-L161 HydrophobicContact CE1-CG 4.22Å; Y156-L161 HydrophobicContact CD1-CB 4.24Å; Y156-L161 HydrophobicContact CD1-CD1 4.36Å; Y156-L161 HydrophobicContact CE1-CD1 4.07Å; S159-L161 VanDerWaalsContact C-N 3.33Å; S159-L161 PolarHBondContact OG-N 3.11Å; S159-L161 PolarHBondContact OG-O 2.91Å; L161-I163 PolarHBondContact O-N 3.47Å; L161-M200 WeakPolarHBondContact CD1-O 3.26Å; L161-M200 HydrophobicContact CD2-CG 4.31Å; L161-M200 WeakPolarHBondContact CG-O 3.45Å
162G93.3Very high96.6Very high21 Ų2143 Ų4322%0.21623%0.23CC..SBendtrans69.2-6.3-179.300000115.1R114R114-G162 WeakPolarHBondContact CD-O 3.21Å; R114-G162 VanDerWaalsContact CG-O 3.22Å; R114-G162 WeakPolarHBondContact CG-O 3.36Å; R114-G162 PolarHBondContact NE-O 3.48Å
163I95Very high96.6Very high11 Ų1143 Ų436%0.05623%0.231CC..SBendtrans-99.9129.2176.6-51.1-61000109.6R114 S159 L161 E165 S167 R169 Y170R114-I163 VanDerWaalsContact NE-CD1 3.31Å; S159-I163 WeakPolarHBondContact O-CG1 3.5Å; L161-I163 PolarHBondContact O-N 3.47Å; I163-E165 PolarHBondContact O-N 3.19Å; I163-S167 VanDerWaalsContact CG2-OG 3.29Å; I163-S167 WeakPolarHBondContact CG2-OG 3.47Å; I163-R169 HydrophobicContact CG2-CB 3.77Å; I163-Y170 HydrophobicContact CB-CD2 4.4Å; I163-Y170 WeakPolarHBondContact O-CD2 3.42Å
164P93.7Very high96.5Very high82 Ų8244.4 Ų44.453%0.53224%0.238SC..  trans-61.1130.2178-23.133.3000112.4S166 S167 Y170P164-S166 PolarHBondContact O-N 3.13Å; P164-S166 VanDerWaalsContact O-N 3.12Å; P164-S167 VanDerWaalsContact O-CB 3.23Å; P164-S167 WeakPolarHBondContact O-CB 3.24Å; P164-S167 PolarHBondContact O-N 3.36Å; P164-S167 PolarHBondContact O-OG 2.5Å; P164-Y170 VanDerWaalsContact O-CB 3.23Å; P164-Y170 WeakPolarHBondContact O-CB 3.47Å
165E94.6Very high96.5Very high146 Ų14649.6 Ų49.668%0.68227%0.265SS*.THydrogen-bonded Turntrans-57.1-30-178.1-64.3-174.7-168.800113.8I163 S167 Y170I163-E165 PolarHBondContact O-N 3.19Å; E165-S167 PolarHBondContact O-N 2.99Å; E165-Y170 HydrophobicContact CB-CD1 4.35Å; E165-Y170 HydrophobicContact CB-CE1 4.29Å; E165-Y170 HydrophobicContact CB-CE2 4.49Å; E165-Y170 HydrophobicContact CG-CD2 4.29Å; E165-Y170 HydrophobicContact CG-CE1 4.2Å; E165-Y170 HydrophobicContact CG-CE2 3.82Å
166S94.9Very high96.4Very high116 Ų11652.5 Ų52.581%0.81128%0.28SS*.THydrogen-bonded Turntrans-76-5.5178.1630000114.1P164P164-S166 PolarHBondContact O-N 3.13Å; P164-S166 VanDerWaalsContact O-N 3.12Å
167S94.6Very high96.4Very high29 Ų2952.5 Ų52.520%0.20328%0.28CS..SBendtrans-87.5153-173.673.70000112.9I163 P164 E165 R169 Y170 N171I163-S167 VanDerWaalsContact CG2-OG 3.29Å; I163-S167 WeakPolarHBondContact CG2-OG 3.47Å; P164-S167 VanDerWaalsContact O-CB 3.23Å; P164-S167 WeakPolarHBondContact O-CB 3.24Å; P164-S167 PolarHBondContact O-N 3.36Å; P164-S167 PolarHBondContact O-OG 2.5Å; E165-S167 PolarHBondContact O-N 2.99Å; S167-R169 PolarHBondContact O-N 3.36Å; S167-Y170 PolarHBondContact O-N 3.43Å; S167-Y170 WeakPolarHBondContact OG-CB 3.48Å; S167-Y170 PolarHBondContact OG-N 2.89Å; S167-Y170 VanDerWaalsContact OG-N 3.12Å; S167-N171 PolarHBondContact O-N 3.27Å; S167-N171 PolarHBondContact O-ND2 2.85Å
168E95.1Very high96.4Very high131 Ų13157.8 Ų57.861%0.61230%0.303SS*.Hα-helixtrans-62.1-33.7172.5-166.9-172.7156.800112N171 K172E168-N171 PolarHBondContact O-N 2.87Å; E168-K172 HydrophobicContact CG-CD 4.43Å; E168-K172 WeakPolarHBondContact O-CG 3.19Å; E168-K172 PolarHBondContact O-N 2.86Å; E168-K172 WeakPolarHBondContact OE1-CE 3.42Å; E168-K172 IonicContact OE1-NZ 3.75Å; E168-K172 PolarHBondContact OE1-NZ 2.71Å
169R94.3Very high96.4Very high59 Ų5962.3 Ų62.322%0.22333%0.325CS..Hα-helixtrans-59.9-46.7175.5-73.9177.264.5177.74.7111.6D136 D157 I163 S167 K172 A173D136-R169 IonicContact OD1-NH1 3.6Å; D136-R169 PolarHBondContact OD1-NH1 2.78Å; D136-R169 IonicContact OD2-NH1 2.67Å; D136-R169 PolarHBondContact OD2-NH1 2.82Å; D157-R169 PolarHBondContact O-NH2 2.83Å; D157-R169 IonicContact OD1-CZ 2.68Å; D157-R169 IonicContact OD1-NH2 2.86Å; D157-R169 PolarHBondContact OD1-NH2 2.8Å; I163-R169 HydrophobicContact CG2-CB 3.77Å; S167-R169 PolarHBondContact O-N 3.36Å; R169-K172 PolarHBondContact O-N 3.11Å; R169-A173 PolarHBondContact O-N 3.42Å
170Y97.3Very high96.3Very high28 Ų2864.7 Ų64.711%0.1134%0.337CS..Hα-helixtrans-62.1-46.1176.7-174.4-86.8000111.3L160 I163 P164 E165 S167 K172 A173 M174L160-Y170 HydrophobicContact CB-CE2 3.98Å; L160-Y170 HydrophobicContact CD2-CD2 4.12Å; L160-Y170 HydrophobicContact CD2-CE1 4.19Å; L160-Y170 HydrophobicContact CD2-CE2 3.81Å; L160-Y170 HydrophobicContact CD2-CG 4.45Å; L160-Y170 HydrophobicContact CG-CE2 4.46Å; L160-Y170 WeakPolarHBondContact O-CE2 3.44Å; I163-Y170 HydrophobicContact CB-CD2 4.4Å; I163-Y170 WeakPolarHBondContact O-CD2 3.42Å; P164-Y170 VanDerWaalsContact O-CB 3.23Å; P164-Y170 WeakPolarHBondContact O-CB 3.47Å; E165-Y170 HydrophobicContact CB-CD1 4.35Å; E165-Y170 HydrophobicContact CB-CE1 4.29Å; E165-Y170 HydrophobicContact CB-CE2 4.49Å; E165-Y170 HydrophobicContact CG-CD2 4.29Å; E165-Y170 HydrophobicContact CG-CE1 4.2Å; E165-Y170 HydrophobicContact CG-CE2 3.82Å; S167-Y170 PolarHBondContact O-N 3.43Å; S167-Y170 WeakPolarHBondContact OG-CB 3.48Å; S167-Y170 PolarHBondContact OG-N 2.89Å; S167-Y170 VanDerWaalsContact OG-N 3.12Å; Y170-K172 VanDerWaalsContact C-N 3.31Å; Y170-K172 PolarHBondContact O-N 2.99Å; Y170-A173 PolarHBondContact O-N 3.38Å; Y170-M174 HydrophobicContact CD1-CB 4.49Å; Y170-M174 HydrophobicContact CE1-CB 4.38Å; Y170-M174 HydrophobicContact CE1-CE 3.73Å; Y170-M174 WeakPolarHBondContact O-CB 3.39Å; Y170-M174 PolarHBondContact O-N 2.7Å; Y170-M174 WeakPolarHBondContact OH-CE 3.43Å
171N97.6Very high96.3Very high81 Ų8164.1 Ų64.143%0.43333%0.334SS..Hα-helixtrans-60.9-39.7178.5-72.1-39.9000112.4S167 E168 M174 N175S167-N171 PolarHBondContact O-N 3.27Å; S167-N171 PolarHBondContact O-ND2 2.85Å; E168-N171 PolarHBondContact O-N 2.87Å; N171-M174 PolarHBondContact O-N 2.96Å; N171-N175 WeakPolarHBondContact O-CB 3.45Å; N171-N175 PolarHBondContact O-N 2.88Å; N171-N175 PolarHBondContact O-ND2 3.49Å
172K97.3Very high96.2Very high127 Ų12770.1 Ų70.155%0.55237%0.366SS*.Hα-helixtrans-63.8-46.4174.3-75174.8-179.9167.40111.8E168 R169 Y170 M174 N175 L176E168-K172 HydrophobicContact CG-CD 4.43Å; E168-K172 WeakPolarHBondContact O-CG 3.19Å; E168-K172 PolarHBondContact O-N 2.86Å; E168-K172 WeakPolarHBondContact OE1-CE 3.42Å; E168-K172 IonicContact OE1-NZ 3.75Å; E168-K172 PolarHBondContact OE1-NZ 2.71Å; R169-K172 PolarHBondContact O-N 3.11Å; Y170-K172 VanDerWaalsContact C-N 3.31Å; Y170-K172 PolarHBondContact O-N 2.99Å; K172-M174 PolarHBondContact O-N 3.44Å; K172-N175 PolarHBondContact O-N 3.07Å; K172-L176 WeakPolarHBondContact O-CB 3.46Å; K172-L176 PolarHBondContact O-N 3.23Å
173A97.8Very high96.3Very high1 Ų172.3 Ų72.31%0.00837%0.372CS..Hα-helixtrans-62.1-41.9176.400000112.1V158 S159 L160 R169 Y170 L176 I177 W247V158-A173 HydrophobicContact CG1-CB 4.2Å; S159-A173 WeakPolarHBondContact O-CB 3.45Å; L160-A173 HydrophobicContact CD2-CB 4.03Å; R169-A173 PolarHBondContact O-N 3.42Å; Y170-A173 PolarHBondContact O-N 3.38Å; A173-L176 PolarHBondContact O-N 3.19Å; A173-I177 WeakPolarHBondContact O-CG2 3.44Å; A173-I177 PolarHBondContact O-N 3.32Å; A173-W247 HydrophobicContact CB-CH2 4.43Å; A173-W247 HydrophobicContact CB-CZ3 4Å
174M98.3Very high96.3Very high32 Ų3281.5 Ų81.516%0.15842%0.415CS..Hα-helixtrans-62.8-42.8176-179.86172.300112L160 Y170 N171 K172 I177 K178 L186L160-M174 HydrophobicContact CD1-CE 3.59Å; L160-M174 HydrophobicContact CD1-SD 4.17Å; L160-M174 HydrophobicContact CD2-CB 3.9Å; L160-M174 HydrophobicContact CD2-CE 3.91Å; L160-M174 HydrophobicContact CG-CE 4.4Å; Y170-M174 HydrophobicContact CD1-CB 4.49Å; Y170-M174 HydrophobicContact CE1-CB 4.38Å; Y170-M174 HydrophobicContact CE1-CE 3.73Å; Y170-M174 WeakPolarHBondContact O-CB 3.39Å; Y170-M174 PolarHBondContact O-N 2.7Å; Y170-M174 WeakPolarHBondContact OH-CE 3.43Å; N171-M174 PolarHBondContact O-N 2.96Å; K172-M174 PolarHBondContact O-N 3.44Å; M174-I177 WeakPolarHBondContact O-CG2 3.48Å; M174-I177 HydrophobicContact SD-CG2 4.42Å; M174-K178 HydrophobicContact CG-CD 4.44Å; M174-K178 WeakPolarHBondContact O-CB 3.26Å; M174-K178 WeakPolarHBondContact O-CG 3.42Å; M174-K178 PolarHBondContact O-N 3.5Å; M174-K178 VanDerWaalsContact O-N 3.16Å; M174-K178 HydrophobicContact SD-CD 4.06Å; M174-K178 VanDerWaalsContact SD-CE 3.56Å; M174-K178 HydrophobicContact SD-CG 4.22Å; M174-L186 HydrophobicContact CE-CD1 4.39Å; M174-L186 HydrophobicContact SD-CD1 4.11Å
175N97.7Very high96.4Very high110 Ų11080.8 Ų80.859%0.58841%0.407SS*.Hα-helixtrans-64.7-44175.1-71.9-24.7000110.9N171 K172 K178 L179N171-N175 WeakPolarHBondContact O-CB 3.45Å; N171-N175 PolarHBondContact O-N 2.88Å; N171-N175 PolarHBondContact O-ND2 3.49Å; K172-N175 PolarHBondContact O-N 3.07Å; N175-K178 PolarHBondContact O-N 3.43Å; N175-L179 WeakPolarHBondContact O-CG 3.37Å; N175-L179 PolarHBondContact O-N 3.34Å
176L97.6Very high96.5Very high60 Ų6074.6 Ų74.631%0.31438%0.378SS..Hα-helixtrans-60.5-52.5179.2177.260.7000112.2V158 K172 A173 K178 L179 F198 W247V158-L176 HydrophobicContact CG1-CD2 4.15Å; K172-L176 WeakPolarHBondContact O-CB 3.46Å; K172-L176 PolarHBondContact O-N 3.23Å; A173-L176 PolarHBondContact O-N 3.19Å; L176-K178 VanDerWaalsContact C-N 3.29Å; L176-K178 PolarHBondContact O-N 2.76Å; L176-L179 HydrophobicContact CD1-CD1 4.47Å; L176-L179 WeakPolarHBondContact O-CB 3.19Å; L176-L179 PolarHBondContact O-N 2.81Å; L176-L179 VanDerWaalsContact O-N 3.15Å; L176-F198 HydrophobicContact CD1-CE1 4.5Å; L176-F198 HydrophobicContact CG-CE1 4.4Å; L176-W247 HydrophobicContact CD2-CE3 3.97Å
177I97.7Very high96.5Very high0 Ų071.1 Ų71.10%035%0.35CS..Hα-helixtrans-61.7-38.9-179.5-166-177.6000111.1L160 A173 M174 L179 H180 N181 L186 F198 W247L160-I177 HydrophobicContact CD1-CG2 4.13Å; A173-I177 WeakPolarHBondContact O-CG2 3.44Å; A173-I177 PolarHBondContact O-N 3.32Å; M174-I177 WeakPolarHBondContact O-CG2 3.48Å; M174-I177 HydrophobicContact SD-CG2 4.42Å; I177-L179 PolarHBondContact O-N 3.22Å; I177-H180 PolarHBondContact O-N 3.27Å; I177-N181 HydrophobicContact CG1-CB 4.22Å; I177-N181 PolarHBondContact O-N 2.78Å; I177-L186 HydrophobicContact CD1-CB 4.24Å; I177-L186 HydrophobicContact CD1-CD1 4.43Å; I177-L186 HydrophobicContact CD1-CD2 4.43Å; I177-L186 HydrophobicContact CG2-CD1 4.37Å; I177-F198 HydrophobicContact CG1-CB 4.17Å; I177-W247 HydrophobicContact CB-CH2 3.99Å; I177-W247 HydrophobicContact CB-CZ2 4.14Å; I177-W247 HydrophobicContact CB-CZ3 4.46Å; I177-W247 HydrophobicContact CD1-CH2 4.27Å; I177-W247 HydrophobicContact CD1-CZ2 3.75Å; I177-W247 HydrophobicContact CG1-CH2 4.44Å; I177-W247 HydrophobicContact CG1-CZ2 4.09Å
178K97.3Very high96.5Very high115 Ų11571.6 Ų71.650%0.535%0.354SS..Hα-helixtrans-69.8-14.4178.5-76.3-170.7173.3-1790114.7M174 N175 L176 H180 N182M174-K178 HydrophobicContact CG-CD 4.44Å; M174-K178 WeakPolarHBondContact O-CB 3.26Å; M174-K178 WeakPolarHBondContact O-CG 3.42Å; M174-K178 PolarHBondContact O-N 3.5Å; M174-K178 VanDerWaalsContact O-N 3.16Å; M174-K178 HydrophobicContact SD-CD 4.06Å; M174-K178 VanDerWaalsContact SD-CE 3.56Å; M174-K178 HydrophobicContact SD-CG 4.22Å; N175-K178 PolarHBondContact O-N 3.43Å; L176-K178 VanDerWaalsContact C-N 3.29Å; L176-K178 PolarHBondContact O-N 2.76Å; K178-H180 PolarHBondContact O-N 2.77Å; K178-N182 PolarHBondContact O-OD1 3.11Å
179L96.6Very high96.4Very high129 Ų12968.3 Ų68.368%0.67534%0.344SS*.THydrogen-bonded Turntrans-66.2-25.3168.2-67.9172.2000111.8N175 L176 I177N175-L179 WeakPolarHBondContact O-CG 3.37Å; N175-L179 PolarHBondContact O-N 3.34Å; L176-L179 HydrophobicContact CD1-CD1 4.47Å; L176-L179 WeakPolarHBondContact O-CB 3.19Å; L176-L179 PolarHBondContact O-N 2.81Å; L176-L179 VanDerWaalsContact O-N 3.15Å; I177-L179 PolarHBondContact O-N 3.22Å
180H97Very high96.4Very high51 Ų5166.3 Ų66.324%0.23634%0.338CS..THydrogen-bonded Turntrans-120.7-25.8-171.2-60.3-73.5000113.9I177 K178 P190 H195 F198I177-H180 PolarHBondContact O-N 3.27Å; K178-H180 PolarHBondContact O-N 2.77Å; H180-P190 VanDerWaalsContact O-CB 3.25Å; H180-P190 WeakPolarHBondContact O-CB 3.2Å; H180-H195 HydrophobicContact CB-CB 4.33Å; H180-H195 AromaticContact ND1-CD2 3.83Å; H180-H195 AromaticContact ND1-CE1 3.42Å; H180-H195 PolarHBondContact ND1-CE1 3.38Å; H180-H195 AromaticContact ND1-CG 3.87Å; H180-H195 AromaticContact ND1-ND1 3.6Å; H180-H195 AromaticContact ND1-NE2 3.55Å; H180-F198 HydrophobicContact CB-CB 3.82Å; H180-F198 HydrophobicContact CB-CD1 4.21Å; H180-F198 HydrophobicContact CB-CD2 3.34Å; H180-F198 HydrophobicContact CB-CE2 3.86Å; H180-F198 HydrophobicContact CB-CG 3.53Å; H180-F198 HydrophobicContact CB-CZ 4.48Å; H180-F198 AromaticContact CD2-CD1 3.89Å; H180-F198 AromaticContact CD2-CD2 3.8Å; H180-F198 AromaticContact CD2-CE1 3.54Å; H180-F198 AromaticContact CD2-CE2 3.44Å; H180-F198 VanDerWaalsContact CD2-CE2 3.44Å; H180-F198 WeakPolarHBondContact CD2-CE2 3.28Å; H180-F198 AromaticContact CD2-CZ 3.3Å; H180-F198 WeakPolarHBondContact CD2-CZ 3.29Å; H180-F198 AromaticContact CG-CD2 3.49Å; H180-F198 VanDerWaalsContact CG-CD2 3.49Å; H180-F198 AromaticContact CG-CE2 3.43Å; H180-F198 VanDerWaalsContact CG-CE2 3.43Å; H180-F198 AromaticContact CG-CG 3.93Å; H180-F198 AromaticContact CG-CZ 3.82Å; H180-F198 AromaticContact ND1-CE2 3.84Å; H180-F198 AromaticContact NE2-CE2 3.87Å; H180-F198 AromaticContact NE2-CZ 3.62Å
181N97.6Very high96.1Very high0 Ų074.6 Ų74.60%038%0.378CS..  trans-125.3108.5-178.6-169.3-10.2000111.1I177 N183 L186 C188 P190 F198I177-N181 HydrophobicContact CG1-CB 4.22Å; I177-N181 PolarHBondContact O-N 2.78Å; N181-N183 VanDerWaalsContact OD1-CB 3.27Å; N181-N183 WeakPolarHBondContact OD1-CB 3.36Å; N181-N183 PolarHBondContact OD1-N 3.17Å; N181-N183 VanDerWaalsContact OD1-N 3.07Å; N181-N183 PolarHBondContact OD1-ND2 3.44Å; N181-L186 HydrophobicContact CB-CD2 4.28Å; N181-L186 PolarHBondContact ND2-O 2.95Å; N181-C188 PolarHBondContact ND2-O 3.44Å; N181-P190 HydrophobicContact CB-CG 4.39Å; N181-F198 HydrophobicContact CB-CB 4.44Å; N181-F198 VanDerWaalsContact CB-O 3.26Å; N181-F198 WeakPolarHBondContact CB-O 3.2Å; N181-F198 PolarHBondContact ND2-O 3.44Å
182N95.1Very high95.8Very high143 Ų14375.5 Ų75.577%0.76538%0.382SS*.  trans-100.48.7-179.9-66.6-46.8000113.1K178K178-N182 PolarHBondContact O-OD1 3.11Å
183N96.1Very high95.3Very high67 Ų6775.8 Ų75.836%0.35839%0.386SS..  trans-68.1150.3177.6-66.3-46000111N181 D185 C188 P189N181-N183 VanDerWaalsContact OD1-CB 3.27Å; N181-N183 WeakPolarHBondContact OD1-CB 3.36Å; N181-N183 PolarHBondContact OD1-N 3.17Å; N181-N183 VanDerWaalsContact OD1-N 3.07Å; N181-N183 PolarHBondContact OD1-ND2 3.44Å; N183-D185 WeakPolarHBondContact CB-O 3.12Å; N183-C188 HydrophobicContact CB-CB 4.29Å; N183-C188 PolarHBondContact ND2-O 2.81Å; N183-P189 PolarHBondContact ND2-O 3.16Å
184E94.5Very high94.8Very high205 Ų20578.2 Ų78.296%0.95840%0.402SS*.SBendtrans-66.3-45.7171.8-68.2-173.7170.500111.2
185D95.3Very high94.6Very high67 Ų6779.3 Ų79.336%0.35841%0.407SS..SBendtrans-87.4105.4167.8-176.30.2000109.5N183 N187 C188N183-D185 WeakPolarHBondContact CB-O 3.12Å; D185-N187 PolarHBondContact O-N 2.95Å; D185-N187 WeakPolarHBondContact OD1-CB 3.31Å; D185-N187 PolarHBondContact OD1-N 2.81Å; D185-N187 PolarHBondContact OD1-ND2 3.28Å; D185-N187 VanDerWaalsContact OD1-ND2 3.08Å; D185-C188 VanDerWaalsContact O-CB 3.3Å; D185-C188 WeakPolarHBondContact O-CB 3.25Å; D185-C188 PolarHBondContact O-N 3.38Å
186L96.3Very high94.5Very high15 Ų1574.7 Ų74.78%0.07938%0.383CS..THydrogen-bonded Turntrans-69.7-5.9179.8-66.9176.1000113.3L160 M174 I177 N181 C188 T199 M200L160-L186 HydrophobicContact CD1-CD1 3.78Å; M174-L186 HydrophobicContact CE-CD1 4.39Å; M174-L186 HydrophobicContact SD-CD1 4.11Å; I177-L186 HydrophobicContact CD1-CB 4.24Å; I177-L186 HydrophobicContact CD1-CD1 4.43Å; I177-L186 HydrophobicContact CD1-CD2 4.43Å; I177-L186 HydrophobicContact CG2-CD1 4.37Å; N181-L186 HydrophobicContact CB-CD2 4.28Å; N181-L186 PolarHBondContact ND2-O 2.95Å; L186-C188 VanDerWaalsContact C-N 3.34Å; L186-T199 CarbonylContact O-C 3.59Å; L186-T199 WeakPolarHBondContact O-CA 3.24Å; L186-M200 HydrophobicContact CB-CB 3.9Å; L186-M200 HydrophobicContact CB-CE 4.3Å; L186-M200 HydrophobicContact CD1-CE 4.19Å; L186-M200 PolarHBondContact O-N 2.91Å
187N95Very high94.4Very high43 Ų4373.6 Ų73.623%0.2338%0.375CS..THydrogen-bonded Turntrans-78.1-21166.6-63-71.5000112.3D185 P189 F201D185-N187 PolarHBondContact O-N 2.95Å; D185-N187 WeakPolarHBondContact OD1-CB 3.31Å; D185-N187 PolarHBondContact OD1-N 2.81Å; D185-N187 PolarHBondContact OD1-ND2 3.28Å; D185-N187 VanDerWaalsContact OD1-ND2 3.08Å; N187-P189 WeakPolarHBondContact O-CD 3.2Å; N187-F201 HydrophobicContact CB-CD1 4.18Å; N187-F201 WeakPolarHBondContact O-CE1 3.09Å
188C94.6Very high94.5Very high40 Ų4073.8 Ų73.827%0.2738%0.376SS..SBendtrans-71.8123171.8-690000109.1N181 N183 D185 L186N181-C188 PolarHBondContact ND2-O 3.44Å; N183-C188 HydrophobicContact CB-CB 4.29Å; N183-C188 PolarHBondContact ND2-O 2.81Å; D185-C188 VanDerWaalsContact O-CB 3.3Å; D185-C188 WeakPolarHBondContact O-CB 3.25Å; D185-C188 PolarHBondContact O-N 3.38Å; L186-C188 VanDerWaalsContact C-N 3.34Å
189P94.3Very high94.5Very high62 Ų6268.3 Ų68.340%0.40335%0.352SS..PPolyproline II helixtrans-65.1146177.527.1-33.4000110.5N183 N187 T199 V243N183-P189 PolarHBondContact ND2-O 3.16Å; N187-P189 WeakPolarHBondContact O-CD 3.2Å; P189-T199 HydrophobicContact CB-CG2 3.97Å; P189-V243 HydrophobicContact CB-CG2 4.16Å; P189-V243 HydrophobicContact CG-CG2 4.38Å
190P94.2Very high94.5Very high16 Ų1664.5 Ų64.510%0.10433%0.331CS..PPolyproline II helixtrans-63.8158.1171.227.6-36000111.7H180 N181 L192 H195H180-P190 VanDerWaalsContact O-CB 3.25Å; H180-P190 WeakPolarHBondContact O-CB 3.2Å; N181-P190 HydrophobicContact CB-CG 4.39Å; P190-L192 VanDerWaalsContact C-N 3.29Å; P190-L192 PolarHBondContact O-N 3.13Å; P190-H195 HydrophobicContact CB-CB 4.48Å; P190-H195 VanDerWaalsContact CG-C 3.5Å; P190-H195 HydrophobicContact CG-CB 3.71Å; P190-H195 WeakPolarHBondContact CG-O 3.34Å
191E90.1Very high94.5Very high203 Ų20363.9 Ų63.995%0.94933%0.328SS*.SBendtrans-62.3-33.7-175.7-62.9-176.517300113.5Q193E191-Q193 PolarHBondContact O-N 2.85Å
192L91.4Very high94.5Very high99 Ų9963.9 Ų63.952%0.51833%0.328SS..SBendtrans-74.9115179.3-173.866.6000109.8P190 S194 H195 S196P190-L192 VanDerWaalsContact C-N 3.29Å; P190-L192 PolarHBondContact O-N 3.13Å; L192-S194 VanDerWaalsContact C-N 3.28Å; L192-S194 WeakPolarHBondContact CD2-OG 3.04Å; L192-S194 WeakPolarHBondContact CG-OG 3.45Å; L192-S194 PolarHBondContact O-N 3.41Å; L192-H195 HydrophobicContact CB-CB 4.34Å; L192-H195 CarbonylContact O-C 3.48Å; L192-H195 WeakPolarHBondContact O-CA 3.27Å; L192-H195 WeakPolarHBondContact O-CB 3.34Å; L192-H195 PolarHBondContact O-N 3.23Å; L192-S196 PolarHBondContact O-N 2.93Å
193Q86.6Confident94.7Very high134 Ų13457 Ų5763%0.62629%0.291SS*.G310 helixtrans-52.4-42-176.9-172.3-177.329.300113.2E191 H195 S196 Y242E191-Q193 PolarHBondContact O-N 2.85Å; Q193-H195 PolarHBondContact O-N 3.26Å; Q193-H195 VanDerWaalsContact O-N 3.16Å; Q193-S196 WeakPolarHBondContact O-CB 3.04Å; Q193-S196 PolarHBondContact O-N 2.95Å; Q193-S196 PolarHBondContact O-OG 3.45Å; Q193-Y242 WeakPolarHBondContact O-CB 3.39Å
194S87.3Confident94.8Very high51 Ų5153.9 Ų53.936%0.35727%0.274SS..G310 helixtrans-63.4-22.9178.3600000112.9L192 R197L192-S194 VanDerWaalsContact C-N 3.28Å; L192-S194 WeakPolarHBondContact CD2-OG 3.04Å; L192-S194 WeakPolarHBondContact CG-OG 3.45Å; L192-S194 PolarHBondContact O-N 3.41Å; S194-R197 PolarHBondContact O-NH1 2.93Å
195H93.6Very high95Very high55 Ų5544.2 Ų44.226%0.25523%0.229SC..G310 helixtrans-96.7-3.2176.2-65.6175.3000113.4H180 P190 L192 Q193 R197 F198H180-H195 HydrophobicContact CB-CB 4.33Å; H180-H195 AromaticContact ND1-CD2 3.83Å; H180-H195 AromaticContact ND1-CE1 3.42Å; H180-H195 PolarHBondContact ND1-CE1 3.38Å; H180-H195 AromaticContact ND1-CG 3.87Å; H180-H195 AromaticContact ND1-ND1 3.6Å; H180-H195 AromaticContact ND1-NE2 3.55Å; P190-H195 HydrophobicContact CB-CB 4.48Å; P190-H195 VanDerWaalsContact CG-C 3.5Å; P190-H195 HydrophobicContact CG-CB 3.71Å; P190-H195 WeakPolarHBondContact CG-O 3.34Å; L192-H195 HydrophobicContact CB-CB 4.34Å; L192-H195 CarbonylContact O-C 3.48Å; L192-H195 WeakPolarHBondContact O-CA 3.27Å; L192-H195 WeakPolarHBondContact O-CB 3.34Å; L192-H195 PolarHBondContact O-N 3.23Å; Q193-H195 PolarHBondContact O-N 3.26Å; Q193-H195 VanDerWaalsContact O-N 3.16Å; H195-R197 PolarHBondContact O-N 3.28Å; H195-F198 HydrophobicContact CB-CD2 4.19Å; H195-F198 WeakPolarHBondContact O-CD2 3.35Å; H195-F198 PolarHBondContact O-N 3.29Å
196S95.6Very high95.1Very high13 Ų1342.1 Ų42.19%0.09122%0.22CC..THydrogen-bonded Turntrans-59-18.9-173.5690000113.5L192 Q193 F198 T199 Y242 V243L192-S196 PolarHBondContact O-N 2.93Å; Q193-S196 WeakPolarHBondContact O-CB 3.04Å; Q193-S196 PolarHBondContact O-N 2.95Å; Q193-S196 PolarHBondContact O-OG 3.45Å; S196-F198 VanDerWaalsContact C-N 3.29Å; S196-F198 PolarHBondContact O-N 3.17Å; S196-T199 WeakPolarHBondContact O-CG2 3.46Å; S196-Y242 VanDerWaalsContact OG-CB 3.24Å; S196-Y242 WeakPolarHBondContact OG-CB 3.19Å; S196-V243 WeakPolarHBondContact OG-CA 3.37Å; S196-V243 PolarHBondContact OG-N 3.2Å
197R97.4Very high95.1Very high37 Ų3747 Ų4714%0.1424%0.242CC..THydrogen-bonded Turntrans-66.9-21.8174.278.7-172.1-171-88.3-1.4115S194 H195 T199 N202 Y242 L245 A246 W247S194-R197 PolarHBondContact O-NH1 2.93Å; H195-R197 PolarHBondContact O-N 3.28Å; R197-T199 PolarHBondContact O-N 3.27Å; R197-N202 WeakPolarHBondContact O-CB 3.43Å; R197-N202 PolarHBondContact O-ND2 3.15Å; R197-Y242 VanDerWaalsContact CA-O 3.32Å; R197-Y242 WeakPolarHBondContact CA-O 3.28Å; R197-Y242 WeakPolarHBondContact CB-O 3.41Å; R197-Y242 PolarHBondContact N-O 3.4Å; R197-L245 HydrophobicContact CB-CB 4.18Å; R197-L245 WeakPolarHBondContact CB-O 3.36Å; R197-A246 WeakPolarHBondContact CD-O 3.36Å; R197-A246 PolarHBondContact NE-O 3.17Å; R197-W247 PolarHBondContact NE-O 2.85Å; R197-W247 PolarHBondContact NH2-O 3.05Å; R197-W247 PolarHBondContact O-NE1 3.2Å
198F98.1Very high95.1Very high5 Ų548.2 Ų48.22%0.02225%0.247CC..  trans-80.364.7-179.6-71.2-77.3000111.2L176 I177 H180 N181 H195 S196 W247L176-F198 HydrophobicContact CD1-CE1 4.5Å; L176-F198 HydrophobicContact CG-CE1 4.4Å; I177-F198 HydrophobicContact CG1-CB 4.17Å; H180-F198 HydrophobicContact CB-CB 3.82Å; H180-F198 HydrophobicContact CB-CD1 4.21Å; H180-F198 HydrophobicContact CB-CD2 3.34Å; H180-F198 HydrophobicContact CB-CE2 3.86Å; H180-F198 HydrophobicContact CB-CG 3.53Å; H180-F198 HydrophobicContact CB-CZ 4.48Å; H180-F198 AromaticContact CD2-CD1 3.89Å; H180-F198 AromaticContact CD2-CD2 3.8Å; H180-F198 AromaticContact CD2-CE1 3.54Å; H180-F198 AromaticContact CD2-CE2 3.44Å; H180-F198 VanDerWaalsContact CD2-CE2 3.44Å; H180-F198 WeakPolarHBondContact CD2-CE2 3.28Å; H180-F198 AromaticContact CD2-CZ 3.3Å; H180-F198 WeakPolarHBondContact CD2-CZ 3.29Å; H180-F198 AromaticContact CG-CD2 3.49Å; H180-F198 VanDerWaalsContact CG-CD2 3.49Å; H180-F198 AromaticContact CG-CE2 3.43Å; H180-F198 VanDerWaalsContact CG-CE2 3.43Å; H180-F198 AromaticContact CG-CG 3.93Å; H180-F198 AromaticContact CG-CZ 3.82Å; H180-F198 AromaticContact ND1-CE2 3.84Å; H180-F198 AromaticContact NE2-CE2 3.87Å; H180-F198 AromaticContact NE2-CZ 3.62Å; N181-F198 HydrophobicContact CB-CB 4.44Å; N181-F198 VanDerWaalsContact CB-O 3.26Å; N181-F198 WeakPolarHBondContact CB-O 3.2Å; N181-F198 PolarHBondContact ND2-O 3.44Å; H195-F198 HydrophobicContact CB-CD2 4.19Å; H195-F198 WeakPolarHBondContact O-CD2 3.35Å; H195-F198 PolarHBondContact O-N 3.29Å; S196-F198 VanDerWaalsContact C-N 3.29Å; S196-F198 PolarHBondContact O-N 3.17Å; F198-W247 HydrophobicContact CD1-CB 4.1Å; F198-W247 AromaticContact CD1-CD1 3.98Å; F198-W247 HydrophobicContact CD1-CD2 4.22Å; F198-W247 AromaticContact CD1-CG 3.83Å; F198-W247 HydrophobicContact CD1-CG 3.83Å; F198-W247 HydrophobicContact CE1-CB 3.79Å; F198-W247 HydrophobicContact CE1-CG 4.03Å
199T97.4Very high95.3Very high0 Ų046.4 Ų46.40%023%0.234CC..SBendtrans-113.5157.4175.152.80000111L186 P189 S196 R197 F201 N202 W247L186-T199 CarbonylContact O-C 3.59Å; L186-T199 WeakPolarHBondContact O-CA 3.24Å; P189-T199 HydrophobicContact CB-CG2 3.97Å; S196-T199 WeakPolarHBondContact O-CG2 3.46Å; R197-T199 PolarHBondContact O-N 3.27Å; T199-F201 VanDerWaalsContact C-N 3.25Å; T199-F201 VanDerWaalsContact CB-CE1 3.45Å; T199-F201 HydrophobicContact CG2-CD1 4.5Å; T199-F201 HydrophobicContact CG2-CE1 3.72Å; T199-F201 HydrophobicContact CG2-CZ 3.75Å; T199-F201 PolarHBondContact O-N 3.36Å; T199-F201 WeakPolarHBondContact OG1-CD2 3.46Å; T199-F201 WeakPolarHBondContact OG1-CE1 3.35Å; T199-F201 WeakPolarHBondContact OG1-CE2 3.49Å; T199-F201 WeakPolarHBondContact OG1-CZ 3.45Å; T199-N202 PolarHBondContact O-N 2.8Å; T199-N202 VanDerWaalsContact O-N 3.12Å; T199-N202 PolarHBondContact OG1-ND2 3.46Å; T199-N202 VanDerWaalsContact OG1-ND2 3.16Å; T199-W247 WeakPolarHBondContact O-CZ2 3.43Å; T199-W247 PolarHBondContact O-NE1 2.63Å
200M96.9Very high95.5Very high48 Ų4843.6 Ų43.624%0.23622%0.216CC..THydrogen-bonded Turntrans-65.5-25.8-179.1176177.8-8500113.2L160 L161 L186 N202L160-M200 HydrophobicContact CB-CE 4.29Å; L160-M200 HydrophobicContact CB-CG 4.34Å; L160-M200 HydrophobicContact CD1-CE 3.6Å; L161-M200 WeakPolarHBondContact CD1-O 3.26Å; L161-M200 HydrophobicContact CD2-CG 4.31Å; L161-M200 WeakPolarHBondContact CG-O 3.45Å; L186-M200 HydrophobicContact CB-CB 3.9Å; L186-M200 HydrophobicContact CB-CE 4.3Å; L186-M200 HydrophobicContact CD1-CE 4.19Å; L186-M200 PolarHBondContact O-N 2.91Å; M200-N202 PolarHBondContact O-N 3.1Å
201F97Very high95.7Very high38 Ų3847.2 Ų47.217%0.16723%0.234CC..THydrogen-bonded Turntrans-77.6-7.7175.259.7-105.6000113.8N106 Y110 Y156 N187 T199 V243 H269N106-F201 WeakPolarHBondContact CB-O 3.3Å; Y110-F201 WeakPolarHBondContact OH-CB 3.31Å; Y156-F201 WeakPolarHBondContact CE1-O 3.3Å; Y156-F201 PolarHBondContact OH-O 3.38Å; N187-F201 HydrophobicContact CB-CD1 4.18Å; N187-F201 WeakPolarHBondContact O-CE1 3.09Å; T199-F201 VanDerWaalsContact C-N 3.25Å; T199-F201 VanDerWaalsContact CB-CE1 3.45Å; T199-F201 HydrophobicContact CG2-CD1 4.5Å; T199-F201 HydrophobicContact CG2-CE1 3.72Å; T199-F201 HydrophobicContact CG2-CZ 3.75Å; T199-F201 PolarHBondContact O-N 3.36Å; T199-F201 WeakPolarHBondContact OG1-CD2 3.46Å; T199-F201 WeakPolarHBondContact OG1-CE1 3.35Å; T199-F201 WeakPolarHBondContact OG1-CE2 3.49Å; T199-F201 WeakPolarHBondContact OG1-CZ 3.45Å; F201-V243 HydrophobicContact CE2-CG2 4.44Å; F201-V243 WeakPolarHBondContact CE2-O 3.35Å; F201-V243 HydrophobicContact CZ-CG2 3.79Å; F201-H269 AromaticContact CD2-CE1 3.78Å; F201-H269 AromaticContact CD2-NE2 3.74Å; F201-H269 AromaticContact CE2-NE2 3.92Å
202N98.4Very high96Very high0 Ų038.4 Ų38.40%019%0.192CC..  trans-101.5178.3173.1-69.9-15.8000111.6R197 T199 M200 I233 V243 L245 H269R197-N202 WeakPolarHBondContact O-CB 3.43Å; R197-N202 PolarHBondContact O-ND2 3.15Å; T199-N202 PolarHBondContact O-N 2.8Å; T199-N202 VanDerWaalsContact O-N 3.12Å; T199-N202 PolarHBondContact OG1-ND2 3.46Å; T199-N202 VanDerWaalsContact OG1-ND2 3.16Å; M200-N202 PolarHBondContact O-N 3.1Å; N202-I233 HydrophobicContact CB-CD1 4.22Å; N202-V243 PolarHBondContact ND2-O 3.42Å; N202-L245 PolarHBondContact ND2-O 2.72Å; N202-H269 PolarHBondContact OD1-CE1 2.81Å; N202-H269 PolarHBondContact OD1-NE2 2.94Å
203G98.4Very high96.4Very high0 Ų033.8 Ų33.80%017%0.168CC..  trans-159.3-166.1172.200000110.7A155 V158 I233 A246 W247A155-G203 CarbonylContact O-C 3.53Å; A155-G203 WeakPolarHBondContact O-CA 3.44Å; V158-G203 CarbonylContact O-C 3.1Å; V158-G203 WeakPolarHBondContact O-CA 3.32Å; G203-I233 VanDerWaalsContact N-CD1 3.25Å; G203-A246 CarbonylContact O-C 3.52Å; G203-A246 WeakPolarHBondContact O-CA 3.46Å; G203-W247 PolarHBondContact O-N 2.86Å
204G98.3Very high97Very high0 Ų030.6 Ų30.60%016%0.155CC..BIsolated β-bridgetrans-149.2-169.9174.600000112.1A155 V158 N248A155-G204 CarbonylContact C-O 3.43Å; A155-G204 PolarHBondContact O-N 3.35Å; V158-G204 PolarHBondContact N-O 3.02Å; V158-G204 PolarHBondContact O-N 3.48Å; G204-N248 WeakPolarHBondContact CA-OD1 3.44Å
205F98.4Very high97.5Very high3 Ų332.3 Ų32.31%0.01316%0.16CC..  trans-109.5131.6-173-49.3-82.8000109.3L153 A155 L210 V235 A246 N248 L252L153-F205 HydrophobicContact CB-CD1 4.36Å; L153-F205 HydrophobicContact CB-CE1 3.86Å; L153-F205 HydrophobicContact CD1-CE1 4.29Å; A155-F205 HydrophobicContact CB-CE1 3.97Å; A155-F205 HydrophobicContact CB-CZ 4.01Å; F205-L210 HydrophobicContact CB-CD2 3.61Å; F205-L210 HydrophobicContact CB-CG 3.93Å; F205-L210 HydrophobicContact CG-CD2 4.25Å; F205-V235 HydrophobicContact CE2-CG1 4.08Å; F205-V235 HydrophobicContact CZ-CG1 4.44Å; F205-A246 HydrophobicContact CD2-CB 4.47Å; F205-A246 HydrophobicContact CE2-CB 3.63Å; F205-A246 HydrophobicContact CZ-CB 4.33Å; F205-N248 PolarHBondContact N-OD1 3.11Å; F205-N248 PolarHBondContact O-ND2 3.35Å; F205-L252 HydrophobicContact CD1-CD2 4.47Å; F205-L252 HydrophobicContact CD2-CB 4.29Å; F205-L252 HydrophobicContact CD2-CD2 3.7Å; F205-L252 HydrophobicContact CE1-CD2 4.14Å; F205-L252 HydrophobicContact CE2-CB 4.43Å; F205-L252 HydrophobicContact CE2-CD2 3.31Å; F205-L252 HydrophobicContact CG-CD2 4.28Å; F205-L252 HydrophobicContact CZ-CD2 3.56Å
206S97.4Very high97.7Very high22 Ų2230 Ų3015%0.15415%0.149CC..  trans-71.9159.6176.872.10000110.9D157 E208 Q209 L210D157-S206 WeakPolarHBondContact OD2-CB 3.47Å; D157-S206 PolarHBondContact OD2-N 2.68Å; D157-S206 PolarHBondContact OD2-OG 2.93Å; S206-E208 PolarHBondContact O-N 2.74Å; S206-E208 PolarHBondContact OG-N 3.31Å; S206-Q209 PolarHBondContact O-N 2.84Å; S206-Q209 VanDerWaalsContact O-N 3.08Å; S206-Q209 PolarHBondContact OG-N 3Å; S206-L210 WeakPolarHBondContact O-CG 3.33Å; S206-L210 PolarHBondContact O-N 2.87Å
207Q96.6Very high97.9Very high117 Ų11729.3 Ų29.355%0.54715%0.145SC..Hα-helixtrans-56-36.8173.5-168.664.554.300111.9Q209 L210 D211Q207-Q209 PolarHBondContact O-N 3Å; Q207-L210 PolarHBondContact O-N 3.42Å; Q207-D211 PolarHBondContact NE2-OD1 3Å; Q207-D211 WeakPolarHBondContact O-CB 3.49Å; Q207-D211 PolarHBondContact O-N 3.02Å
208E96.2Very high98Very high70 Ų7029.5 Ų29.533%0.32715%0.152SC..Hα-helixtrans-62.7-42.3177.2177.7169.8172.100111.9Q134 I137 S206 W212Q134-E208 WeakPolarHBondContact CB-OE1 3.46Å; Q134-E208 PolarHBondContact N-OE1 3.45Å; Q134-E208 VanDerWaalsContact N-OE1 3.16Å; Q134-E208 PolarHBondContact OE1-OE2 2.72Å; I137-E208 HydrophobicContact CD1-CB 4.35Å; I137-E208 HydrophobicContact CD1-CG 4.19Å; S206-E208 PolarHBondContact O-N 2.74Å; S206-E208 PolarHBondContact OG-N 3.31Å; E208-W212 WeakPolarHBondContact O-CB 3.25Å; E208-W212 PolarHBondContact O-N 3.09Å
209Q97.9Very high98Very high1 Ų131.3 Ų31.31%0.00516%0.163CC..Hα-helixtrans-67.5-39.9176.8-169.7-179.6170.600111.6I137 A139 D154 D157 S206 Q207 W212 L213I137-Q209 HydrophobicContact CD1-CB 4.49Å; I137-Q209 HydrophobicContact CG2-CB 4.34Å; I137-Q209 HydrophobicContact CG2-CG 4.13Å; A139-Q209 HydrophobicContact CB-CG 4.18Å; D154-Q209 PolarHBondContact O-NE2 3.45Å; D157-Q209 WeakPolarHBondContact OD2-CB 3.14Å; D157-Q209 PolarHBondContact OD2-NE2 3.23Å; S206-Q209 PolarHBondContact O-N 2.84Å; S206-Q209 VanDerWaalsContact O-N 3.08Å; S206-Q209 PolarHBondContact OG-N 3Å; Q207-Q209 PolarHBondContact O-N 3Å; Q209-W212 PolarHBondContact O-N 2.92Å; Q209-L213 WeakPolarHBondContact O-CB 3.48Å; Q209-L213 PolarHBondContact O-N 3.36Å
210L98.4Very high98Very high4 Ų431.4 Ų31.42%0.02116%0.164CC..Hα-helixtrans-67.3-43.3177.8-67-175.4000112.1F205 S206 Q207 W212 L213 D214 E251 L252 I255F205-L210 HydrophobicContact CB-CD2 3.61Å; F205-L210 HydrophobicContact CB-CG 3.93Å; F205-L210 HydrophobicContact CG-CD2 4.25Å; S206-L210 WeakPolarHBondContact O-CG 3.33Å; S206-L210 PolarHBondContact O-N 2.87Å; Q207-L210 PolarHBondContact O-N 3.42Å; L210-W212 VanDerWaalsContact C-N 3.33Å; L210-W212 PolarHBondContact O-N 3.29Å; L210-L213 PolarHBondContact O-N 3.13Å; L210-D214 WeakPolarHBondContact O-CB 3.36Å; L210-D214 PolarHBondContact O-N 2.89Å; L210-E251 HydrophobicContact CD1-CB 4.07Å; L210-L252 HydrophobicContact CD2-CB 4.38Å; L210-L252 HydrophobicContact CD2-CD1 4.12Å; L210-I255 HydrophobicContact CB-CD1 3.77Å; L210-I255 HydrophobicContact CD1-CD1 4.33Å; L210-I255 HydrophobicContact CD2-CD1 3.88Å; L210-I255 HydrophobicContact CG-CD1 4.19Å
211D97.8Very high98.1Very high91 Ų9131 Ų3149%0.48716%0.163SC..Hα-helixtrans-63.4-40.3175.6-69.4-13.2000111.3Q207 L215Q207-D211 PolarHBondContact NE2-OD1 3Å; Q207-D211 WeakPolarHBondContact O-CB 3.49Å; Q207-D211 PolarHBondContact O-N 3.02Å; D211-L215 PolarHBondContact O-N 2.81Å; D211-L215 VanDerWaalsContact O-N 3.13Å
212W98.1Very high98.2Very high19 Ų1937 Ų377%0.07219%0.191CC..Hα-helixtrans-64.6-42.7174.1167.977.4000111.7W130 P132 A139 V151 L153 E208 Q209 L210 L215 V216W130-W212 AromaticContact CE2-NE1 3.83Å; W130-W212 AromaticContact NE1-NE1 3.74Å; P132-W212 HydrophobicContact CB-CG 4.28Å; P132-W212 HydrophobicContact CG-CB 4.48Å; P132-W212 HydrophobicContact CG-CD2 3.7Å; P132-W212 HydrophobicContact CG-CE3 3.94Å; P132-W212 HydrophobicContact CG-CG 3.94Å; P132-W212 HydrophobicContact CG-CZ3 4.45Å; A139-W212 HydrophobicContact CB-CE3 4.37Å; A139-W212 HydrophobicContact CB-CH2 4.17Å; A139-W212 HydrophobicContact CB-CZ3 3.76Å; V151-W212 HydrophobicContact CG1-CH2 3.6Å; V151-W212 HydrophobicContact CG1-CZ3 3.76Å; L153-W212 HydrophobicContact CD2-CZ3 4.19Å; E208-W212 WeakPolarHBondContact O-CB 3.25Å; E208-W212 PolarHBondContact O-N 3.09Å; Q209-W212 PolarHBondContact O-N 2.92Å; L210-W212 VanDerWaalsContact C-N 3.33Å; L210-W212 PolarHBondContact O-N 3.29Å; W212-L215 PolarHBondContact O-N 2.85Å; W212-V216 HydrophobicContact CD2-CG2 4.26Å; W212-V216 HydrophobicContact CZ2-CG2 3.93Å; W212-V216 WeakPolarHBondContact O-CG2 3.3Å; W212-V216 PolarHBondContact O-N 3.03Å
213L98.7Very high98.2Very high1 Ų143.2 Ų43.21%0.00522%0.218CC..Hα-helixtrans-62.2-49177.5174.762.4000111.2V151 L153 Q209 L210 L215 V216 L217 L229 L252 I255V151-L213 HydrophobicContact CG1-CD1 4Å; L153-L213 HydrophobicContact CD1-CD2 4.2Å; L153-L213 HydrophobicContact CD2-CD1 4.28Å; L153-L213 HydrophobicContact CD2-CD2 4.18Å; Q209-L213 WeakPolarHBondContact O-CB 3.48Å; Q209-L213 PolarHBondContact O-N 3.36Å; L210-L213 PolarHBondContact O-N 3.13Å; L213-L215 PolarHBondContact O-N 3.36Å; L213-V216 WeakPolarHBondContact O-CB 3.39Å; L213-V216 PolarHBondContact O-N 3.24Å; L213-L217 HydrophobicContact CD1-CD1 3.96Å; L213-L217 HydrophobicContact CD1-CD2 4.31Å; L213-L217 HydrophobicContact CD1-CG 3.9Å; L213-L217 HydrophobicContact CG-CD1 3.94Å; L213-L217 HydrophobicContact CG-CG 4.25Å; L213-L217 WeakPolarHBondContact O-CG 3.43Å; L213-L217 PolarHBondContact O-N 3.37Å; L213-L229 HydrophobicContact CD1-CD2 3.78Å; L213-L252 HydrophobicContact CD2-CD1 3.37Å; L213-I255 HydrophobicContact CD2-CG2 4.3Å; L213-I255 HydrophobicContact CG-CG2 4.39Å
214D98.7Very high98.1Very high68 Ų6851.5 Ų51.536%0.36426%0.257SS..Hα-helixtrans-55-40.8177.1-175.582.8000111.7L210 L217 S218 H259L210-D214 WeakPolarHBondContact O-CB 3.36Å; L210-D214 PolarHBondContact O-N 2.89Å; D214-L217 PolarHBondContact O-N 3.2Å; D214-S218 WeakPolarHBondContact O-CB 3.5Å; D214-S218 PolarHBondContact O-N 3.25Å; D214-S218 PolarHBondContact O-OG 3.34Å; D214-H259 IonicContact OD1-CE1 3.8Å; D214-H259 IonicContact OD1-NE2 3.51Å; D214-H259 PolarHBondContact OD1-NE2 3.02Å; D214-H259 VanDerWaalsContact OD1-NE2 3.09Å
215L98.3Very high98.1Very high87 Ų8753.2 Ų53.246%0.45527%0.265SS..Hα-helixtrans-65.7-43.2174.1-177.162.6000112.7W130 D211 W212 L213 L217 V219W130-L215 HydrophobicContact CH2-CD2 3.65Å; W130-L215 HydrophobicContact CH2-CG 3.82Å; W130-L215 HydrophobicContact CZ2-CD2 3.79Å; W130-L215 HydrophobicContact CZ2-CG 4.43Å; D211-L215 PolarHBondContact O-N 2.81Å; D211-L215 VanDerWaalsContact O-N 3.13Å; W212-L215 PolarHBondContact O-N 2.85Å; L213-L215 PolarHBondContact O-N 3.36Å; L215-L217 VanDerWaalsContact C-N 3.32Å; L215-V219 WeakPolarHBondContact O-CG2 3.32Å; L215-V219 PolarHBondContact O-N 2.89Å
216V98.5Very high98.1Very high5 Ų555.2 Ų55.23%0.0327%0.274CS..Hα-helixtrans-60.8-44176.3168.40000110.6W130 K141 V151 W212 L213 V219 A220W130-V216 HydrophobicContact CD2-CG2 4.43Å; W130-V216 HydrophobicContact CE3-CG2 3.9Å; W130-V216 HydrophobicContact CH2-CG2 4.44Å; W130-V216 HydrophobicContact CZ3-CG2 3.91Å; K141-V216 HydrophobicContact CD-CG1 3.88Å; K141-V216 HydrophobicContact CD-CG2 4.32Å; V151-V216 HydrophobicContact CG2-CG1 3.97Å; W212-V216 HydrophobicContact CD2-CG2 4.26Å; W212-V216 HydrophobicContact CZ2-CG2 3.93Å; W212-V216 WeakPolarHBondContact O-CG2 3.3Å; W212-V216 PolarHBondContact O-N 3.03Å; L213-V216 WeakPolarHBondContact O-CB 3.39Å; L213-V216 PolarHBondContact O-N 3.24Å; V216-V219 PolarHBondContact O-N 2.93Å; V216-A220 PolarHBondContact O-N 3.32Å; V216-A220 VanDerWaalsContact O-N 3.11Å
217L98.8Very high98.2Very high0 Ų054.2 Ų54.20%027%0.266CS..Hα-helixtrans-70.9-38.9-179.2-64.3-179.3000112.4L213 D214 L215 V219 A220 D221 V227 L229 I255 H259 C261 V262L213-L217 HydrophobicContact CD1-CD1 3.96Å; L213-L217 HydrophobicContact CD1-CD2 4.31Å; L213-L217 HydrophobicContact CD1-CG 3.9Å; L213-L217 HydrophobicContact CG-CD1 3.94Å; L213-L217 HydrophobicContact CG-CG 4.25Å; L213-L217 WeakPolarHBondContact O-CG 3.43Å; L213-L217 PolarHBondContact O-N 3.37Å; D214-L217 PolarHBondContact O-N 3.2Å; L215-L217 VanDerWaalsContact C-N 3.32Å; L217-V219 VanDerWaalsContact C-N 3.31Å; L217-V219 PolarHBondContact O-N 2.93Å; L217-A220 CarbonylContact O-C 3.55Å; L217-A220 WeakPolarHBondContact O-CB 3.03Å; L217-A220 PolarHBondContact O-N 2.82Å; L217-A220 VanDerWaalsContact O-N 3.08Å; L217-D221 PolarHBondContact O-N 3.31Å; L217-V227 HydrophobicContact CD2-CB 4Å; L217-V227 HydrophobicContact CD2-CG1 3.59Å; L217-V227 HydrophobicContact CD2-CG2 3.97Å; L217-L229 HydrophobicContact CD2-CD2 4.32Å; L217-I255 HydrophobicContact CD1-CG2 3.8Å; L217-H259 HydrophobicContact CB-CB 4.01Å; L217-H259 VanDerWaalsContact CB-CG 3.47Å; L217-H259 HydrophobicContact CD1-CB 4.13Å; L217-C261 PolarHBondContact O-SG 3.16Å; L217-V262 HydrophobicContact CD1-CG2 3.79Å; L217-V262 HydrophobicContact CD2-CG2 3.65Å; L217-V262 HydrophobicContact CG-CG2 4.32Å
218S98.8Very high98.3Very high41 Ų4148.7 Ų48.729%0.28724%0.241SC..Hα-helixtrans-57.1-44.8173.5-64.90000111.8D214 A220 D221 E222 H259D214-S218 WeakPolarHBondContact O-CB 3.5Å; D214-S218 PolarHBondContact O-N 3.25Å; D214-S218 PolarHBondContact O-OG 3.34Å; S218-A220 VanDerWaalsContact C-N 3.32Å; S218-A220 PolarHBondContact O-N 3.1Å; S218-D221 PolarHBondContact O-N 3.21Å; S218-E222 WeakPolarHBondContact O-CG 3.24Å; S218-E222 PolarHBondContact O-N 3.07Å; S218-E222 VanDerWaalsContact O-N 3.13Å; S218-H259 PolarHBondContact OG-CE1 3.16Å
219V98.4Very high98.5Very high43 Ų4345.4 Ų45.426%0.26123%0.225SC..Hα-helixtrans-65.5-36.8176.1173.40000111.6L215 V216 L217 K223L215-V219 WeakPolarHBondContact O-CG2 3.32Å; L215-V219 PolarHBondContact O-N 2.89Å; V216-V219 PolarHBondContact O-N 2.93Å; L217-V219 VanDerWaalsContact C-N 3.31Å; L217-V219 PolarHBondContact O-N 2.93Å; V219-K223 HydrophobicContact CG1-CD 4.25Å; V219-K223 WeakPolarHBondContact O-CG 3.47Å; V219-K223 PolarHBondContact O-N 3.09Å
220A98.4Very high98.5Very high1 Ų145.3 Ų45.31%0.00823%0.225CC..Hα-helixtrans-69.3-40177.900000112.1V216 L217 S218 K223 Q224 E225 V227 C261V216-A220 PolarHBondContact O-N 3.32Å; V216-A220 VanDerWaalsContact O-N 3.11Å; L217-A220 CarbonylContact O-C 3.55Å; L217-A220 WeakPolarHBondContact O-CB 3.03Å; L217-A220 PolarHBondContact O-N 2.82Å; L217-A220 VanDerWaalsContact O-N 3.08Å; S218-A220 VanDerWaalsContact C-N 3.32Å; S218-A220 PolarHBondContact O-N 3.1Å; A220-K223 CarbonylContact O-C 3.52Å; A220-K223 PolarHBondContact O-N 3.04Å; A220-Q224 PolarHBondContact O-N 3.2Å; A220-E225 HydrophobicContact CB-CB 4.05Å; A220-E225 PolarHBondContact O-N 3.1Å; A220-V227 HydrophobicContact CB-CG2 3.49Å; A220-V227 VanDerWaalsContact CB-CG2 3.49Å; A220-C261 HydrophobicContact CB-CB 4.07Å
221D98.6Very high98.5Very high40 Ų4045.1 Ų45.121%0.21422%0.224CC..Hα-helixtrans-59.6-47.3173.4-81.6-37.6000111.4L217 S218 K223 Q224 H259 S260 C261L217-D221 PolarHBondContact O-N 3.31Å; S218-D221 PolarHBondContact O-N 3.21Å; D221-K223 PolarHBondContact O-N 3.07Å; D221-Q224 PolarHBondContact O-N 3.03Å; D221-H259 WeakPolarHBondContact OD2-CA 3.42Å; D221-H259 WeakPolarHBondContact OD2-CB 3.04Å; D221-H259 IonicContact OD2-CE1 3.4Å; D221-H259 IonicContact OD2-CG 3.91Å; D221-H259 IonicContact OD2-ND1 2.8Å; D221-H259 PolarHBondContact OD2-ND1 3.22Å; D221-S260 PolarHBondContact OD1-N 3.48Å; D221-S260 VanDerWaalsContact OD1-N 3.12Å; D221-S260 PolarHBondContact OD1-OG 3.06Å; D221-C261 VanDerWaalsContact OD1-CB 3.24Å; D221-C261 WeakPolarHBondContact OD1-CB 3.32Å; D221-C261 PolarHBondContact OD1-N 2.94Å; D221-C261 PolarHBondContact OD1-SG 3.32Å; D221-C261 VanDerWaalsContact OD1-SG 3.35Å
222E98.4Very high98.6Very high165 Ų16540.8 Ų40.877%0.77120%0.201SC*.Hα-helixtrans-57.8-34.6177.1-74.3179.6179.400112.5S218S218-E222 WeakPolarHBondContact O-CG 3.24Å; S218-E222 PolarHBondContact O-N 3.07Å; S218-E222 VanDerWaalsContact O-N 3.13Å
223K98.2Very high98.6Very high129 Ų12939.9 Ų39.956%0.56120%0.198SC*.THydrogen-bonded Turntrans-91.1-2.5179.1-66.8179.4-173.9177.50113.9V219 A220 D221 E225V219-K223 HydrophobicContact CG1-CD 4.25Å; V219-K223 WeakPolarHBondContact O-CG 3.47Å; V219-K223 PolarHBondContact O-N 3.09Å; A220-K223 CarbonylContact O-C 3.52Å; A220-K223 PolarHBondContact O-N 3.04Å; D221-K223 PolarHBondContact O-N 3.07Å; K223-E225 HydrophobicContact CB-CG 3.77Å; K223-E225 WeakPolarHBondContact CD-OE1 3.47Å; K223-E225 PolarHBondContact O-N 3Å
224Q97.8Very high98.6Very high174 Ų17439.9 Ų39.981%0.81320%0.198SC*.THydrogen-bonded Turntrans55.134.9-174.3-49.6-174.3-61.900112.9A220 D221A220-Q224 PolarHBondContact O-N 3.2Å; D221-Q224 PolarHBondContact O-N 3.03Å
225E98.3Very high98.6Very high36 Ų3636.7 Ų36.717%0.16818%0.181CC..  trans-74.4156.7175.7-68.7174162.500110.5G147 V149 A220 K223 C261G147-E225 CarbonylContact O-C 3.55Å; G147-E225 VanDerWaalsContact O-CA 3.29Å; G147-E225 WeakPolarHBondContact O-CA 3.32Å; V149-E225 HydrophobicContact CG2-CB 4.33Å; V149-E225 VanDerWaalsContact CG2-OE2 3.23Å; V149-E225 WeakPolarHBondContact CG2-OE2 3.44Å; A220-E225 HydrophobicContact CB-CB 4.05Å; A220-E225 PolarHBondContact O-N 3.1Å; K223-E225 HydrophobicContact CB-CG 3.77Å; K223-E225 WeakPolarHBondContact CD-OE1 3.47Å; K223-E225 PolarHBondContact O-N 3Å; E225-C261 WeakPolarHBondContact O-CB 3.44Å
226K98.8Very high98.6Very high46 Ų4633.1 Ų33.120%0.216%0.161CC..EExtended strand (participates in β ladder)trans-101.6122.2171.6-57.8-49.4-162.5172.30109.3G147 F148 V149 V263 F324 S325G147-K226 PolarHBondContact O-N 2.89Å; F148-K226 WeakPolarHBondContact CA-O 3.25Å; F148-K226 HydrophobicContact CD1-CB 3.92Å; F148-K226 HydrophobicContact CE1-CB 3.9Å; F148-K226 HydrophobicContact CE1-CG 4.25Å; V149-K226 PolarHBondContact N-O 3.34Å; K226-V263 HydrophobicContact CB-CG1 4.07Å; K226-V263 HydrophobicContact CB-CG2 4.05Å; K226-V263 HydrophobicContact CD-CG1 3.69Å; K226-V263 HydrophobicContact CG-CG1 4.22Å; K226-F324 HydrophobicContact CD-CD2 4.5Å; K226-F324 HydrophobicContact CG-CD2 4.05Å; K226-F324 HydrophobicContact CG-CE2 4.24Å; K226-S325 PolarHBondContact NZ-O 3.27Å
227V98.9Very high98.5Very high0 Ų034.6 Ų34.60%017%0.171CC..EExtended strand (participates in β ladder)trans-108125.8-173.4-1760000110.7V149 V151 L217 A220 L229 C261 V263 C264V149-V227 HydrophobicContact CB-CG2 4.23Å; V149-V227 CarbonylContact O-C 3.56Å; V149-V227 VanDerWaalsContact O-CA 3.3Å; V149-V227 WeakPolarHBondContact O-CA 3.34Å; V151-V227 HydrophobicContact CG2-CG1 3.91Å; L217-V227 HydrophobicContact CD2-CB 4Å; L217-V227 HydrophobicContact CD2-CG1 3.59Å; L217-V227 HydrophobicContact CD2-CG2 3.97Å; A220-V227 HydrophobicContact CB-CG2 3.49Å; A220-V227 VanDerWaalsContact CB-CG2 3.49Å; V227-L229 HydrophobicContact CG1-CD2 3.77Å; V227-L229 HydrophobicContact CG1-CG 4.45Å; V227-C261 HydrophobicContact CG2-CB 3.93Å; V227-C261 PolarHBondContact N-O 2.75Å; V227-V263 WeakPolarHBondContact O-CG2 3.24Å; V227-V263 PolarHBondContact O-N 3.34Å; V227-C264 PolarHBondContact O-N 2.91Å
228T98.9Very high98.5Very high2 Ų236.4 Ų36.41%0.01219%0.19CC..EExtended strand (participates in β ladder)trans-105.8117.8166.6-61.40000109.5V149 F150 V151 V230 C264 M266V149-T228 PolarHBondContact O-N 2.93Å; F150-T228 WeakPolarHBondContact CA-O 3.36Å; F150-T228 HydrophobicContact CD1-CG2 3.94Å; F150-T228 HydrophobicContact CE1-CG2 3.67Å; F150-T228 HydrophobicContact CZ-CG2 4.39Å; V151-T228 PolarHBondContact N-O 3.46Å; T228-V230 HydrophobicContact CG2-CG2 4.26Å; T228-C264 CarbonylContact C-O 3.55Å; T228-C264 WeakPolarHBondContact CA-O 3.32Å; T228-C264 HydrophobicContact CG2-CB 4.13Å; T228-M266 HydrophobicContact CG2-CE 4.39Å; T228-M266 HydrophobicContact CG2-CG 4.26Å; T228-M266 HydrophobicContact CG2-SD 4.36Å
229L98.9Very high98.4Very high0 Ų034.7 Ų34.70%018%0.178CC..EExtended strand (participates in β ladder)trans-86.6140.7172.7-57.6-175.3000109.6V151 L213 L217 V227 I256 V262 C264 Y265 M266V151-L229 HydrophobicContact CB-CD2 3.67Å; V151-L229 HydrophobicContact CG1-CD2 4.37Å; V151-L229 HydrophobicContact CG2-CD2 3.94Å; V151-L229 CarbonylContact O-C 3.38Å; L213-L229 HydrophobicContact CD1-CD2 3.78Å; L217-L229 HydrophobicContact CD2-CD2 4.32Å; V227-L229 HydrophobicContact CG1-CD2 3.77Å; V227-L229 HydrophobicContact CG1-CG 4.45Å; L229-I256 HydrophobicContact CD1-CD1 3.86Å; L229-I256 HydrophobicContact CD1-CG1 3.61Å; L229-V262 HydrophobicContact CD1-CG1 4.07Å; L229-V262 HydrophobicContact CD1-CG2 4.45Å; L229-V262 HydrophobicContact CG-CG1 4.12Å; L229-C264 PolarHBondContact N-O 3.47Å; L229-Y265 HydrophobicContact CB-CD2 3.61Å; L229-Y265 HydrophobicContact CB-CE2 4.23Å; L229-Y265 HydrophobicContact CB-CG 4.41Å; L229-Y265 HydrophobicContact CD1-CD2 4.13Å; L229-Y265 CarbonylContact O-C 3.48Å; L229-Y265 VanDerWaalsContact O-CA 3.3Å; L229-Y265 WeakPolarHBondContact O-CA 3.44Å; L229-M266 PolarHBondContact O-N 2.83Å
230V98.9Very high98.3Very high0 Ų034 Ų340%017%0.173CC..EExtended strand (participates in β ladder)trans-132.8126.8-176.7-168.60000108.3L66 L68 V103 F150 V151 V152 L153 T228 M266L66-V230 HydrophobicContact CD1-CG1 4.36Å; L66-V230 HydrophobicContact CD1-CG2 3.9Å; L68-V230 HydrophobicContact CD2-CG1 3.36Å; V103-V230 HydrophobicContact CG2-CG1 3.65Å; F150-V230 HydrophobicContact CD1-CG2 4.1Å; V151-V230 PolarHBondContact O-N 3.31Å; V152-V230 CarbonylContact C-O 3.59Å; V152-V230 WeakPolarHBondContact CA-O 3.17Å; V152-V230 HydrophobicContact CG2-CB 4.31Å; L153-V230 PolarHBondContact N-O 3.12Å; T228-V230 HydrophobicContact CG2-CG2 4.26Å; V230-M266 WeakPolarHBondContact CA-O 3.09Å
231S98.8Very high98Very high0 Ų039.4 Ų39.40%020%0.202CC..  trans-146.7166.8177.1-157.80000110.5A155 Y265 M266 A267A155-S231 WeakPolarHBondContact CB-OG 3.38Å; S231-Y265 WeakPolarHBondContact CB-OH 3.22Å; S231-M266 PolarHBondContact N-O 3.15Å; S231-A267 VanDerWaalsContact O-CA 3.22Å; S231-A267 WeakPolarHBondContact O-CA 3.11Å
232H98.9Very high97.8Very high0 Ų041 Ų410%021%0.206CC..SBendtrans-78.1-48.1173.4179.965.5000110.5D21 L68 D70 V103 G105 N106 Y156 G268 H269D21-H232 IonicContact OD1-CE1 3.56Å; D21-H232 PolarHBondContact OD1-CE1 3.39Å; D21-H232 VanDerWaalsContact OD1-CE1 3.27Å; L68-H232 PolarHBondContact O-ND1 3.16Å; D70-H232 IonicContact OD1-CE1 2.67Å; D70-H232 IonicContact OD1-NE2 3.2Å; D70-H232 IonicContact OD2-CE1 3.93Å; D70-H232 IonicContact OD2-NE2 3.39Å; V103-H232 HydrophobicContact CG1-CB 3.97Å; G105-H232 WeakPolarHBondContact CA-CD2 3.4Å; N106-H232 PolarHBondContact OD1-NE2 2.93Å; N106-H232 VanDerWaalsContact OD1-NE2 3.13Å; Y156-H232 HydrophobicContact CE2-CB 4.42Å; Y156-H232 AromaticContact CE2-CD2 3.8Å; Y156-H232 PolarHBondContact OH-CD2 3.07Å; H232-G268 CarbonylContact O-C 3.6Å; H232-G268 PolarHBondContact O-N 3.46Å; H232-H269 AromaticContact CD2-ND1 3.63Å; H232-H269 AromaticContact NE2-CG 3.67Å; H232-H269 AromaticContact NE2-ND1 3.12Å; H232-H269 PolarHBondContact NE2-ND1 3.2Å; H232-H269 VanDerWaalsContact NE2-ND1 3.12Å; H232-H269 WeakPolarHBondContact O-CB 3.41Å
233I98.8Very high97.7Very high0 Ų035 Ų350%018%0.18CC..SBendtrans-89.4128.2-174-53.7-178000110.2A155 Y156 N202 G203 C244 A246 Y265A155-I233 HydrophobicContact CB-CB 3.88Å; A155-I233 HydrophobicContact CB-CD1 3.76Å; A155-I233 HydrophobicContact CB-CG1 3.62Å; Y156-I233 HydrophobicContact CE1-CD1 4.18Å; Y156-I233 HydrophobicContact CE2-CD1 3.99Å; Y156-I233 HydrophobicContact CE2-CG1 4.05Å; N202-I233 HydrophobicContact CB-CD1 4.22Å; G203-I233 VanDerWaalsContact N-CD1 3.25Å; I233-C244 WeakPolarHBondContact CG2-O 3.44Å; I233-A246 HydrophobicContact CG2-CB 4.05Å; I233-A246 VanDerWaalsContact CG2-N 3.27Å; I233-Y265 PolarHBondContact O-OH 3.3Å
234P98.7Very high97.6Very high1 Ų129.8 Ų29.81%0.00616%0.16CC..  trans-66.1156173.427.2-34.8000113T240 C244 L245 A246 A267 T285P234-T240 HydrophobicContact CB-CG2 3.98Å; P234-T240 HydrophobicContact CG-CG2 3.47Å; P234-T240 VanDerWaalsContact CG-CG2 3.47Å; P234-C244 VanDerWaalsContact CD-O 3.28Å; P234-C244 WeakPolarHBondContact CD-O 3.49Å; P234-C244 HydrophobicContact CG-CB 4.45Å; P234-C244 VanDerWaalsContact CG-O 3.29Å; P234-C244 WeakPolarHBondContact CG-O 3.46Å; P234-L245 HydrophobicContact CB-CD2 4.29Å; P234-L245 HydrophobicContact CG-CD2 4.33Å; P234-L245 WeakPolarHBondContact O-CA 3.23Å; P234-A246 PolarHBondContact O-N 3.17Å; P234-A267 HydrophobicContact CB-CB 4.02Å; P234-T285 HydrophobicContact CB-CG2 4.44Å; P234-T285 WeakPolarHBondContact CB-OG1 3.38Å; P234-T285 HydrophobicContact CG-CG2 4.34Å
235V98.5Very high97.6Very high1 Ų121.5 Ų21.51%0.00612%0.121CC..  trans-117.6-30-179.5-65.30000113.2F205 A246 Q249 L252 L253 I256 Y265F205-V235 HydrophobicContact CE2-CG1 4.08Å; F205-V235 HydrophobicContact CZ-CG1 4.44Å; V235-A246 HydrophobicContact CG1-CB 4.07Å; V235-Q249 HydrophobicContact CB-CB 4.03Å; V235-Q249 HydrophobicContact CG1-CB 4.31Å; V235-Q249 WeakPolarHBondContact O-CB 3.21Å; V235-Q249 PolarHBondContact O-OE1 3.03Å; V235-L252 HydrophobicContact CG1-CD2 3.72Å; V235-L252 HydrophobicContact CG1-CG 4.36Å; V235-L253 HydrophobicContact CB-CD2 4.43Å; V235-L253 HydrophobicContact CB-CG 4.44Å; V235-L253 HydrophobicContact CG2-CD2 3.82Å; V235-L253 HydrophobicContact CG2-CG 4.33Å; V235-I256 HydrophobicContact CG2-CD1 4.33Å; V235-Y265 HydrophobicContact CG1-CE1 4.48Å; V235-Y265 HydrophobicContact CG1-CE2 4.35Å; V235-Y265 WeakPolarHBondContact CG1-OH 3.33Å; V235-Y265 HydrophobicContact CG2-CD1 4.14Å; V235-Y265 HydrophobicContact CG2-CD2 4.19Å; V235-Y265 HydrophobicContact CG2-CE1 3.85Å; V235-Y265 HydrophobicContact CG2-CE2 3.93Å; V235-Y265 HydrophobicContact CG2-CG 4.3Å
236H98.4Very high97.6Very high11 Ų1119.8 Ų19.85%0.05111%0.113CC..  trans-90.4123.7-175.3-164.1-77.1000111.7G238 T239 L253 Y276 D278 H283H236-G238 PolarHBondContact ND1-N 2.88Å; H236-G238 PolarHBondContact O-N 3.2Å; H236-G238 VanDerWaalsContact O-N 3.1Å; H236-T239 HydrophobicContact CB-CG2 4.36Å; H236-T239 PolarHBondContact O-N 3.5Å; H236-T239 PolarHBondContact O-OG1 3.34Å; H236-L253 HydrophobicContact CB-CD2 4.18Å; H236-Y276 AromaticContact CE1-CD1 3.04Å; H236-Y276 WeakPolarHBondContact CE1-CD1 3.42Å; H236-Y276 AromaticContact CE1-CE1 3.04Å; H236-Y276 WeakPolarHBondContact CE1-CE1 3.29Å; H236-Y276 AromaticContact CE1-CG 3.61Å; H236-Y276 AromaticContact CE1-CZ 3.63Å; H236-Y276 AromaticContact CG-CD1 3.91Å; H236-Y276 AromaticContact ND1-CD1 3.27Å; H236-Y276 VanDerWaalsContact ND1-CD1 3.27Å; H236-Y276 WeakPolarHBondContact ND1-CD1 3.49Å; H236-Y276 AromaticContact ND1-CE1 3.8Å; H236-Y276 AromaticContact ND1-CG 3.55Å; H236-Y276 AromaticContact NE2-CD1 3.51Å; H236-Y276 AromaticContact NE2-CE1 3.34Å; H236-Y276 VanDerWaalsContact NE2-CE1 3.34Å; H236-Y276 WeakPolarHBondContact NE2-CE1 3.35Å; H236-D278 IonicContact CD2-OD2 3.38Å; H236-D278 PolarHBondContact CD2-OD2 2.87Å; H236-D278 IonicContact NE2-OD2 3.53Å; H236-H283 HydrophobicContact CB-CB 4.05Å
237P97.1Very high97.6Very high37 Ų3717.7 Ų17.724%0.2410%0.104CC..G310 helixtrans-64.7-18-177.526-35.3000114.1T239 Y242 L245P237-T239 PolarHBondContact O-N 3.05Å; P237-Y242 HydrophobicContact CB-CE1 4.3Å; P237-Y242 HydrophobicContact CB-CE2 3.88Å; P237-L245 HydrophobicContact CB-CD1 3.91Å
238G97.4Very high97.6Very high37 Ų3718.6 Ų18.638%0.38111%0.109SC..G310 helixtrans-69.8-7.917100000114.9H236H236-G238 PolarHBondContact ND1-N 2.88Å; H236-G238 PolarHBondContact O-N 3.2Å; H236-G238 VanDerWaalsContact O-N 3.1Å
239T96.8Very high97.5Very high6 Ų618.6 Ų18.64%0.03711%0.109CC..G310 helixtrans-106.8-13.1-177.763.40000114.6H236 P237 G274 H283 T285H236-T239 HydrophobicContact CB-CG2 4.36Å; H236-T239 PolarHBondContact O-N 3.5Å; H236-T239 PolarHBondContact O-OG1 3.34Å; P237-T239 PolarHBondContact O-N 3.05Å; T239-G274 WeakPolarHBondContact O-CA 3.45Å; T239-H283 HydrophobicContact CG2-CB 3.53Å; T239-T285 WeakPolarHBondContact CB-OG1 3.48Å; T239-T285 PolarHBondContact OG1-OG1 3.05Å
240T96Very high97.5Very high27 Ų2723.1 Ų23.117%0.16613%0.13CC..SBendtrans-167.9165.9-178.3-179.50000110.4P234 C244 L245 A270P234-T240 HydrophobicContact CB-CG2 3.98Å; P234-T240 HydrophobicContact CG-CG2 3.47Å; P234-T240 VanDerWaalsContact CG-CG2 3.47Å; T240-C244 HydrophobicContact CG2-CB 4.03Å; T240-L245 HydrophobicContact CG2-CD2 3.49Å; T240-L245 VanDerWaalsContact CG2-CD2 3.49Å; T240-L245 HydrophobicContact CG2-CG 4.23Å; T240-A270 HydrophobicContact CG2-CB 4.43Å; T240-A270 WeakPolarHBondContact OG1-CB 3.36Å
241D92.9Very high97.5Very high116 Ų11628 Ų2862%0.6215%0.152SC*.  trans-57.3147164.4-76.1-46000112.1V243 C244D241-V243 HydrophobicContact CB-CG1 3.97Å; D241-V243 PolarHBondContact O-N 3.45Å; D241-C244 PolarHBondContact O-N 3.34Å
242Y94.2Very high97.5Very high73 Ų7328 Ų2829%0.28615%0.152SC..G310 helixtrans-53.1-31.2-179.1-86.7-95.5000113.3Q193 S196 R197 P237 C244 L245Q193-Y242 WeakPolarHBondContact O-CB 3.39Å; S196-Y242 VanDerWaalsContact OG-CB 3.24Å; S196-Y242 WeakPolarHBondContact OG-CB 3.19Å; R197-Y242 VanDerWaalsContact CA-O 3.32Å; R197-Y242 WeakPolarHBondContact CA-O 3.28Å; R197-Y242 WeakPolarHBondContact CB-O 3.41Å; R197-Y242 PolarHBondContact N-O 3.4Å; P237-Y242 HydrophobicContact CB-CE1 4.3Å; P237-Y242 HydrophobicContact CB-CE2 3.88Å; Y242-C244 PolarHBondContact O-N 2.93Å; Y242-C244 VanDerWaalsContact O-N 3.09Å; Y242-L245 HydrophobicContact CD1-CD1 3.8Å; Y242-L245 HydrophobicContact CE1-CD1 4.16Å; Y242-L245 HydrophobicContact CG-CD1 4.14Å; Y242-L245 PolarHBondContact O-N 3.24Å
243V95.7Very high97.4Very high38 Ų3828 Ų2823%0.2315%0.152CC..G310 helixtrans-58.2-23.1-179.267.50000113.6P189 S196 F201 N202 D241P189-V243 HydrophobicContact CB-CG2 4.16Å; P189-V243 HydrophobicContact CG-CG2 4.38Å; S196-V243 WeakPolarHBondContact OG-CA 3.37Å; S196-V243 PolarHBondContact OG-N 3.2Å; F201-V243 HydrophobicContact CE2-CG2 4.44Å; F201-V243 WeakPolarHBondContact CE2-O 3.35Å; F201-V243 HydrophobicContact CZ-CG2 3.79Å; N202-V243 PolarHBondContact ND2-O 3.42Å; D241-V243 HydrophobicContact CB-CG1 3.97Å; D241-V243 PolarHBondContact O-N 3.45Å
244C96.9Very high97.4Very high20 Ų2030.3 Ų30.314%0.13517%0.172CC..G310 helixtrans-101.36.3-179.7-72.20000113.5I233 P234 T240 D241 Y242 A270I233-C244 WeakPolarHBondContact CG2-O 3.44Å; P234-C244 VanDerWaalsContact CD-O 3.28Å; P234-C244 WeakPolarHBondContact CD-O 3.49Å; P234-C244 HydrophobicContact CG-CB 4.45Å; P234-C244 VanDerWaalsContact CG-O 3.29Å; P234-C244 WeakPolarHBondContact CG-O 3.46Å; T240-C244 HydrophobicContact CG2-CB 4.03Å; D241-C244 PolarHBondContact O-N 3.34Å; Y242-C244 PolarHBondContact O-N 2.93Å; Y242-C244 VanDerWaalsContact O-N 3.09Å; C244-A270 HydrophobicContact CB-CB 3.98Å
245L98.5Very high97.4Very high0 Ų031.4 Ų31.40%018%0.177CC..SBendtrans-87155.1-177.2-61.9178.7000112.9R197 N202 P234 P237 T240 Y242 Q249R197-L245 HydrophobicContact CB-CB 4.18Å; R197-L245 WeakPolarHBondContact CB-O 3.36Å; N202-L245 PolarHBondContact ND2-O 2.72Å; P234-L245 HydrophobicContact CB-CD2 4.29Å; P234-L245 HydrophobicContact CG-CD2 4.33Å; P234-L245 WeakPolarHBondContact O-CA 3.23Å; P237-L245 HydrophobicContact CB-CD1 3.91Å; T240-L245 HydrophobicContact CG2-CD2 3.49Å; T240-L245 VanDerWaalsContact CG2-CD2 3.49Å; T240-L245 HydrophobicContact CG2-CG 4.23Å; Y242-L245 HydrophobicContact CD1-CD1 3.8Å; Y242-L245 HydrophobicContact CE1-CD1 4.16Å; Y242-L245 HydrophobicContact CG-CD1 4.14Å; Y242-L245 PolarHBondContact O-N 3.24Å; L245-Q249 HydrophobicContact CB-CG 4.24Å; L245-Q249 HydrophobicContact CD1-CG 4.37Å
246A98.6Very high97.4Very high0 Ų031.5 Ų31.50%018%0.178CC..  trans-62.6146.6172.500000112.1R197 G203 F205 I233 P234 V235 N248 Q249R197-A246 WeakPolarHBondContact CD-O 3.36Å; R197-A246 PolarHBondContact NE-O 3.17Å; G203-A246 CarbonylContact O-C 3.52Å; G203-A246 WeakPolarHBondContact O-CA 3.46Å; F205-A246 HydrophobicContact CD2-CB 4.47Å; F205-A246 HydrophobicContact CE2-CB 3.63Å; F205-A246 HydrophobicContact CZ-CB 4.33Å; I233-A246 HydrophobicContact CG2-CB 4.05Å; I233-A246 VanDerWaalsContact CG2-N 3.27Å; P234-A246 PolarHBondContact O-N 3.17Å; V235-A246 HydrophobicContact CG1-CB 4.07Å; A246-N248 VanDerWaalsContact C-N 3.33Å; A246-N248 PolarHBondContact O-N 2.89Å; A246-Q249 HydrophobicContact CB-CB 4.25Å; A246-Q249 VanDerWaalsContact O-CB 3.29Å; A246-Q249 WeakPolarHBondContact O-CB 3.49Å; A246-Q249 WeakPolarHBondContact O-CG 3.33Å; A246-Q249 PolarHBondContact O-N 3.33Å; A246-Q249 VanDerWaalsContact O-N 3.11Å
247W98.6Very high97.4Very high2 Ų236.1 Ų36.11%0.00820%0.195CC..THydrogen-bonded Turntrans-55.8-45.7-176.8-70.7-1.1000112.6V158 L160 A173 L176 I177 R197 F198 T199 G203V158-W247 HydrophobicContact CG1-CE3 4.11Å; V158-W247 HydrophobicContact CG1-CZ3 4.12Å; L160-W247 HydrophobicContact CG-CH2 4.35Å; A173-W247 HydrophobicContact CB-CH2 4.43Å; A173-W247 HydrophobicContact CB-CZ3 4Å; L176-W247 HydrophobicContact CD2-CE3 3.97Å; I177-W247 HydrophobicContact CB-CH2 3.99Å; I177-W247 HydrophobicContact CB-CZ2 4.14Å; I177-W247 HydrophobicContact CB-CZ3 4.46Å; I177-W247 HydrophobicContact CD1-CH2 4.27Å; I177-W247 HydrophobicContact CD1-CZ2 3.75Å; I177-W247 HydrophobicContact CG1-CH2 4.44Å; I177-W247 HydrophobicContact CG1-CZ2 4.09Å; R197-W247 PolarHBondContact NE-O 2.85Å; R197-W247 PolarHBondContact NH2-O 3.05Å; R197-W247 PolarHBondContact O-NE1 3.2Å; F198-W247 HydrophobicContact CD1-CB 4.1Å; F198-W247 AromaticContact CD1-CD1 3.98Å; F198-W247 HydrophobicContact CD1-CD2 4.22Å; F198-W247 AromaticContact CD1-CG 3.83Å; F198-W247 HydrophobicContact CD1-CG 3.83Å; F198-W247 HydrophobicContact CE1-CB 3.79Å; F198-W247 HydrophobicContact CE1-CG 4.03Å; T199-W247 WeakPolarHBondContact O-CZ2 3.43Å; T199-W247 PolarHBondContact O-NE1 2.63Å; G203-W247 PolarHBondContact O-N 2.86Å
248N98.1Very high97.5Very high20 Ų2038.7 Ų38.711%0.10721%0.213CC..THydrogen-bonded Turntrans-105.938.9176.463.7-29.3000112.7G204 F205 A246 E250 E251 L252G204-N248 WeakPolarHBondContact CA-OD1 3.44Å; F205-N248 PolarHBondContact N-OD1 3.11Å; F205-N248 PolarHBondContact O-ND2 3.35Å; A246-N248 VanDerWaalsContact C-N 3.33Å; A246-N248 PolarHBondContact O-N 2.89Å; N248-E250 PolarHBondContact O-N 3.04Å; N248-E250 VanDerWaalsContact O-N 3.15Å; N248-E251 HydrophobicContact CB-CB 4.36Å; N248-E251 HydrophobicContact CB-CG 4.25Å; N248-E251 PolarHBondContact ND2-OE2 2.95Å; N248-E251 WeakPolarHBondContact O-CB 3.41Å; N248-E251 PolarHBondContact O-N 3.04Å; N248-L252 PolarHBondContact O-N 3.44Å
249Q97.8Very high97.5Very high2 Ų237.6 Ų37.61%0.00920%0.199CC..Hα-helixtrans-51.7-37.2-179.462.586.96.400114.5V235 L245 A246 E251 L252 L253V235-Q249 HydrophobicContact CB-CB 4.03Å; V235-Q249 HydrophobicContact CG1-CB 4.31Å; V235-Q249 WeakPolarHBondContact O-CB 3.21Å; V235-Q249 PolarHBondContact O-OE1 3.03Å; L245-Q249 HydrophobicContact CB-CG 4.24Å; L245-Q249 HydrophobicContact CD1-CG 4.37Å; A246-Q249 HydrophobicContact CB-CB 4.25Å; A246-Q249 VanDerWaalsContact O-CB 3.29Å; A246-Q249 WeakPolarHBondContact O-CB 3.49Å; A246-Q249 WeakPolarHBondContact O-CG 3.33Å; A246-Q249 PolarHBondContact O-N 3.33Å; A246-Q249 VanDerWaalsContact O-N 3.11Å; Q249-E251 VanDerWaalsContact C-N 3.33Å; Q249-E251 PolarHBondContact O-N 3.18Å; Q249-L252 PolarHBondContact O-N 2.82Å; Q249-L253 WeakPolarHBondContact O-CB 3.09Å; Q249-L253 WeakPolarHBondContact O-CG 3.22Å; Q249-L253 PolarHBondContact O-N 3.2Å
250E97.7Very high97.5Very high95 Ų9541.6 Ų41.644%0.44423%0.227SC..Hα-helixtrans-65.3-34.2178.7-66.8-62.215900113N248 L253 A254N248-E250 PolarHBondContact O-N 3.04Å; N248-E250 VanDerWaalsContact O-N 3.15Å; E250-L253 PolarHBondContact O-N 2.67Å; E250-A254 WeakPolarHBondContact O-CB 3.35Å; E250-A254 PolarHBondContact O-N 3.05Å
251E98.5Very high97.6Very high101 Ų10140.5 Ų40.547%0.47222%0.22SC..Hα-helixtrans-66.4-44.5177.7-67.3169.2-15600110.4L210 N248 Q249 A254 I255L210-E251 HydrophobicContact CD1-CB 4.07Å; N248-E251 HydrophobicContact CB-CB 4.36Å; N248-E251 HydrophobicContact CB-CG 4.25Å; N248-E251 PolarHBondContact ND2-OE2 2.95Å; N248-E251 WeakPolarHBondContact O-CB 3.41Å; N248-E251 PolarHBondContact O-N 3.04Å; Q249-E251 VanDerWaalsContact C-N 3.33Å; Q249-E251 PolarHBondContact O-N 3.18Å; E251-A254 PolarHBondContact O-N 3.26Å; E251-I255 PolarHBondContact O-N 2.56Å
252L98.6Very high97.9Very high0 Ų035.1 Ų35.10%019%0.191CC..Hα-helixtrans-69.2-39.1176.7-179.253.1000112L153 F205 L210 L213 V235 N248 Q249 A254 I255 I256 Y265L153-L252 HydrophobicContact CD1-CD1 4.42Å; L153-L252 HydrophobicContact CD1-CD2 3.99Å; F205-L252 HydrophobicContact CD1-CD2 4.47Å; F205-L252 HydrophobicContact CD2-CB 4.29Å; F205-L252 HydrophobicContact CD2-CD2 3.7Å; F205-L252 HydrophobicContact CE1-CD2 4.14Å; F205-L252 HydrophobicContact CE2-CB 4.43Å; F205-L252 HydrophobicContact CE2-CD2 3.31Å; F205-L252 HydrophobicContact CG-CD2 4.28Å; F205-L252 HydrophobicContact CZ-CD2 3.56Å; L210-L252 HydrophobicContact CD2-CB 4.38Å; L210-L252 HydrophobicContact CD2-CD1 4.12Å; L213-L252 HydrophobicContact CD2-CD1 3.37Å; V235-L252 HydrophobicContact CG1-CD2 3.72Å; V235-L252 HydrophobicContact CG1-CG 4.36Å; N248-L252 PolarHBondContact O-N 3.44Å; Q249-L252 PolarHBondContact O-N 2.82Å; L252-A254 VanDerWaalsContact C-N 3.29Å; L252-A254 PolarHBondContact O-N 2.85Å; L252-I255 PolarHBondContact O-N 2.98Å; L252-I256 HydrophobicContact CD1-CD1 4.36Å; L252-I256 HydrophobicContact CD1-CG1 4.37Å; L252-I256 HydrophobicContact CG-CD1 4.12Å; L252-I256 WeakPolarHBondContact O-CG1 3.34Å; L252-I256 PolarHBondContact O-N 3.45Å; L252-Y265 HydrophobicContact CD2-CE2 4.12Å
253L98.6Very high98.1Very high0 Ų031.7 Ų31.70%018%0.178CC..Hα-helixtrans-61.8-37.4173.3-75180000112V235 H236 Q249 E250 I255 I256 R257V235-L253 HydrophobicContact CB-CD2 4.43Å; V235-L253 HydrophobicContact CB-CG 4.44Å; V235-L253 HydrophobicContact CG2-CD2 3.82Å; V235-L253 HydrophobicContact CG2-CG 4.33Å; H236-L253 HydrophobicContact CB-CD2 4.18Å; Q249-L253 WeakPolarHBondContact O-CB 3.09Å; Q249-L253 WeakPolarHBondContact O-CG 3.22Å; Q249-L253 PolarHBondContact O-N 3.2Å; E250-L253 PolarHBondContact O-N 2.67Å; L253-I255 VanDerWaalsContact C-N 3.34Å; L253-I256 PolarHBondContact O-N 3.08Å; L253-R257 WeakPolarHBondContact O-CB 3.43Å; L253-R257 WeakPolarHBondContact O-CD 3.38Å; L253-R257 WeakPolarHBondContact O-CG 3.34Å; L253-R257 PolarHBondContact O-N 3.02Å
254A98.5Very high98.2Very high49 Ų4929.9 Ų29.941%0.40517%0.167SC..Hα-helixtrans-62.4-42175.700000111.6E250 E251 L252 S258E250-A254 WeakPolarHBondContact O-CB 3.35Å; E250-A254 PolarHBondContact O-N 3.05Å; E251-A254 PolarHBondContact O-N 3.26Å; L252-A254 VanDerWaalsContact C-N 3.29Å; L252-A254 PolarHBondContact O-N 2.85Å; A254-S258 WeakPolarHBondContact O-CB 3.06Å; A254-S258 PolarHBondContact O-N 2.85Å; A254-S258 PolarHBondContact O-OG 2.78Å
255I98.6Very high98.3Very high25 Ų2529 Ų2913%0.12816%0.161CC..Hα-helixtrans-62.8-51.1174.1-68.7164.6000110.1L210 L213 L217 E251 L252 L253 R257 S258 H259L210-I255 HydrophobicContact CB-CD1 3.77Å; L210-I255 HydrophobicContact CD1-CD1 4.33Å; L210-I255 HydrophobicContact CD2-CD1 3.88Å; L210-I255 HydrophobicContact CG-CD1 4.19Å; L213-I255 HydrophobicContact CD2-CG2 4.3Å; L213-I255 HydrophobicContact CG-CG2 4.39Å; L217-I255 HydrophobicContact CD1-CG2 3.8Å; E251-I255 PolarHBondContact O-N 2.56Å; L252-I255 PolarHBondContact O-N 2.98Å; L253-I255 VanDerWaalsContact C-N 3.34Å; I255-R257 VanDerWaalsContact C-N 3.3Å; I255-R257 PolarHBondContact O-N 3.48Å; I255-S258 WeakPolarHBondContact O-CB 3.06Å; I255-S258 PolarHBondContact O-N 3.29Å; I255-H259 PolarHBondContact O-CD2 3.48Å; I255-H259 PolarHBondContact O-N 2.96Å
256I98.5Very high98.4Very high3 Ų329 Ų292%0.01516%0.161CC..Hα-helixtrans-53-47.5178.5-70.4169.4000111.4L229 V235 L252 L253 S258 H259 V262 Y265 A281L229-I256 HydrophobicContact CD1-CD1 3.86Å; L229-I256 HydrophobicContact CD1-CG1 3.61Å; V235-I256 HydrophobicContact CG2-CD1 4.33Å; L252-I256 HydrophobicContact CD1-CD1 4.36Å; L252-I256 HydrophobicContact CD1-CG1 4.37Å; L252-I256 HydrophobicContact CG-CD1 4.12Å; L252-I256 WeakPolarHBondContact O-CG1 3.34Å; L252-I256 PolarHBondContact O-N 3.45Å; L253-I256 PolarHBondContact O-N 3.08Å; I256-S258 PolarHBondContact O-N 3.27Å; I256-H259 PolarHBondContact O-N 2.89Å; I256-V262 HydrophobicContact CG2-CB 4.33Å; I256-V262 HydrophobicContact CG2-CG1 3.94Å; I256-Y265 HydrophobicContact CD1-CD2 3.81Å; I256-Y265 HydrophobicContact CD1-CE2 4.38Å; I256-A281 HydrophobicContact CG2-CB 3.82Å
257R98.1Very high98.4Very high108 Ų10829 Ų2941%0.40816%0.161SC..Hα-helixtrans-68.6-18-179.8-70.1167.3-178.7152.82.9113.9L253 I255 D278L253-R257 WeakPolarHBondContact O-CB 3.43Å; L253-R257 WeakPolarHBondContact O-CD 3.38Å; L253-R257 WeakPolarHBondContact O-CG 3.34Å; L253-R257 PolarHBondContact O-N 3.02Å; I255-R257 VanDerWaalsContact C-N 3.3Å; I255-R257 PolarHBondContact O-N 3.48Å; R257-D278 IonicContact CZ-OD2 3.34Å; R257-D278 IonicContact NE-OD1 3.85Å; R257-D278 PolarHBondContact NE-OD1 3.46Å; R257-D278 IonicContact NE-OD2 2.75Å; R257-D278 PolarHBondContact NE-OD2 2.94Å; R257-D278 IonicContact NH2-OD1 3.09Å; R257-D278 IonicContact NH2-OD2 3.27Å; R257-D278 PolarHBondContact NH2-OD2 2.81Å
258S98Very high98.4Very high90 Ų9029 Ų2963%0.62916%0.161SC*.Hα-helixtrans-86.6-10.7179.9-58.80000112.7A254 I255 I256A254-S258 WeakPolarHBondContact O-CB 3.06Å; A254-S258 PolarHBondContact O-N 2.85Å; A254-S258 PolarHBondContact O-OG 2.78Å; I255-S258 WeakPolarHBondContact O-CB 3.06Å; I255-S258 PolarHBondContact O-N 3.29Å; I256-S258 PolarHBondContact O-N 3.27Å
259H98.3Very high98.4Very high15 Ų1528.7 Ų28.77%0.06916%0.159CC..  trans-122.5114.8-174.9-69.7-69.6000112.2D214 L217 S218 D221 I255 I256 C261 V262D214-H259 IonicContact OD1-CE1 3.8Å; D214-H259 IonicContact OD1-NE2 3.51Å; D214-H259 PolarHBondContact OD1-NE2 3.02Å; D214-H259 VanDerWaalsContact OD1-NE2 3.09Å; L217-H259 HydrophobicContact CB-CB 4.01Å; L217-H259 VanDerWaalsContact CB-CG 3.47Å; L217-H259 HydrophobicContact CD1-CB 4.13Å; S218-H259 PolarHBondContact OG-CE1 3.16Å; D221-H259 WeakPolarHBondContact OD2-CA 3.42Å; D221-H259 WeakPolarHBondContact OD2-CB 3.04Å; D221-H259 IonicContact OD2-CE1 3.4Å; D221-H259 IonicContact OD2-CG 3.91Å; D221-H259 IonicContact OD2-ND1 2.8Å; D221-H259 PolarHBondContact OD2-ND1 3.22Å; I255-H259 PolarHBondContact O-CD2 3.48Å; I255-H259 PolarHBondContact O-N 2.96Å; I256-H259 PolarHBondContact O-N 2.89Å; H259-C261 PolarHBondContact O-N 3.47Å; H259-V262 HydrophobicContact CB-CG2 4.1Å; H259-V262 PolarHBondContact O-N 2.76Å
260S97Very high98.4Very high90 Ų9029.4 Ų29.463%0.62917%0.165SC*.THydrogen-bonded Turntrans-70.1-20.1-178.662.90000114.1D221 V262D221-S260 PolarHBondContact OD1-N 3.48Å; D221-S260 VanDerWaalsContact OD1-N 3.12Å; D221-S260 PolarHBondContact OD1-OG 3.06Å; S260-V262 VanDerWaalsContact C-N 3.27Å; S260-V262 PolarHBondContact O-N 2.85Å
261C98.5Very high98.4Very high3 Ų325.2 Ų25.22%0.0215%0.145CC..THydrogen-bonded Turntrans-69-23177.962.40000112.9L217 A220 D221 E225 V227 H259 V263L217-C261 PolarHBondContact O-SG 3.16Å; A220-C261 HydrophobicContact CB-CB 4.07Å; D221-C261 VanDerWaalsContact OD1-CB 3.24Å; D221-C261 WeakPolarHBondContact OD1-CB 3.32Å; D221-C261 PolarHBondContact OD1-N 2.94Å; D221-C261 PolarHBondContact OD1-SG 3.32Å; D221-C261 VanDerWaalsContact OD1-SG 3.35Å; E225-C261 WeakPolarHBondContact O-CB 3.44Å; V227-C261 HydrophobicContact CG2-CB 3.93Å; V227-C261 PolarHBondContact N-O 2.75Å; H259-C261 PolarHBondContact O-N 3.47Å; C261-V263 PolarHBondContact O-N 2.91Å; C261-V263 VanDerWaalsContact O-N 3.16Å
262V98.6Very high98.3Very high3 Ų324.2 Ų24.22%0.01814%0.143CC..EExtended strand (participates in β ladder)trans-74.7107.8-178.5-174.70000110.2L217 L229 I256 H259 S260 A281L217-V262 HydrophobicContact CD1-CG2 3.79Å; L217-V262 HydrophobicContact CD2-CG2 3.65Å; L217-V262 HydrophobicContact CG-CG2 4.32Å; L229-V262 HydrophobicContact CD1-CG1 4.07Å; L229-V262 HydrophobicContact CD1-CG2 4.45Å; L229-V262 HydrophobicContact CG-CG1 4.12Å; I256-V262 HydrophobicContact CG2-CB 4.33Å; I256-V262 HydrophobicContact CG2-CG1 3.94Å; H259-V262 HydrophobicContact CB-CG2 4.1Å; H259-V262 PolarHBondContact O-N 2.76Å; S260-V262 VanDerWaalsContact C-N 3.27Å; S260-V262 PolarHBondContact O-N 2.85Å; V262-A281 HydrophobicContact CG1-CB 4.25Å
263V98.6Very high98.2Very high1 Ų125 Ų251%0.00615%0.151CC..EExtended strand (participates in β ladder)trans-98.5-24.8179.6-66.10000112.8K226 V227 C261 H282 M309 F324K226-V263 HydrophobicContact CB-CG1 4.07Å; K226-V263 HydrophobicContact CB-CG2 4.05Å; K226-V263 HydrophobicContact CD-CG1 3.69Å; K226-V263 HydrophobicContact CG-CG1 4.22Å; V227-V263 WeakPolarHBondContact O-CG2 3.24Å; V227-V263 PolarHBondContact O-N 3.34Å; C261-V263 PolarHBondContact O-N 2.91Å; C261-V263 VanDerWaalsContact O-N 3.16Å; V263-H282 WeakPolarHBondContact O-CB 3.32Å; V263-H282 PolarHBondContact O-CD2 2.9Å; V263-H282 PolarHBondContact O-N 3.38Å; V263-M309 HydrophobicContact CG2-CE 4.25Å; V263-F324 HydrophobicContact CB-CD1 3.66Å; V263-F324 HydrophobicContact CB-CE1 3.93Å; V263-F324 HydrophobicContact CB-CG 4.45Å; V263-F324 HydrophobicContact CG1-CB 4.13Å; V263-F324 HydrophobicContact CG1-CD1 3.67Å; V263-F324 HydrophobicContact CG1-CE1 4.27Å; V263-F324 HydrophobicContact CG1-CG 3.96Å; V263-F324 HydrophobicContact CG2-CD1 4.03Å; V263-F324 HydrophobicContact CG2-CE1 3.78Å; V263-F324 HydrophobicContact CG2-CZ 4.44Å
264C98.7Very high98.1Very high0 Ų026.1 Ų26.10%016%0.163CC..EExtended strand (participates in β ladder)trans-153.7149.2-178.6-1690000113.1V227 T228 L229 M266 H282 M309V227-C264 PolarHBondContact O-N 2.91Å; T228-C264 CarbonylContact C-O 3.55Å; T228-C264 WeakPolarHBondContact CA-O 3.32Å; T228-C264 HydrophobicContact CG2-CB 4.13Å; L229-C264 PolarHBondContact N-O 3.47Å; C264-M266 VanDerWaalsContact SG-CE 3.56Å; C264-H282 CarbonylContact C-O 3.47Å; C264-H282 WeakPolarHBondContact CA-O 3.44Å; C264-H282 HydrophobicContact CB-CB 4.38Å; C264-H282 PolarHBondContact SG-O 3.11Å; C264-M309 HydrophobicContact CB-CE 3.35Å
265Y98.9Very high98.2Very high3 Ų327 Ų271%0.01216%0.156CC..EExtended strand (participates in β ladder)trans-126.3120169.1-177-80.7000108.4L153 L229 S231 I233 V235 L252 I256 A267 H282 H283 L284L153-Y265 HydrophobicContact CD1-CE2 4.39Å; L229-Y265 HydrophobicContact CB-CD2 3.61Å; L229-Y265 HydrophobicContact CB-CE2 4.23Å; L229-Y265 HydrophobicContact CB-CG 4.41Å; L229-Y265 HydrophobicContact CD1-CD2 4.13Å; L229-Y265 CarbonylContact O-C 3.48Å; L229-Y265 VanDerWaalsContact O-CA 3.3Å; L229-Y265 WeakPolarHBondContact O-CA 3.44Å; S231-Y265 WeakPolarHBondContact CB-OH 3.22Å; I233-Y265 PolarHBondContact O-OH 3.3Å; V235-Y265 HydrophobicContact CG1-CE1 4.48Å; V235-Y265 HydrophobicContact CG1-CE2 4.35Å; V235-Y265 WeakPolarHBondContact CG1-OH 3.33Å; V235-Y265 HydrophobicContact CG2-CD1 4.14Å; V235-Y265 HydrophobicContact CG2-CD2 4.19Å; V235-Y265 HydrophobicContact CG2-CE1 3.85Å; V235-Y265 HydrophobicContact CG2-CE2 3.93Å; V235-Y265 HydrophobicContact CG2-CG 4.3Å; L252-Y265 HydrophobicContact CD2-CE2 4.12Å; I256-Y265 HydrophobicContact CD1-CD2 3.81Å; I256-Y265 HydrophobicContact CD1-CE2 4.38Å; Y265-A267 HydrophobicContact CD1-CB 4.47Å; Y265-A267 HydrophobicContact CE1-CB 3.84Å; Y265-H282 PolarHBondContact N-O 2.96Å; Y265-H283 AromaticContact CD1-ND1 3.92Å; Y265-H283 AromaticContact CG-ND1 3.79Å; Y265-H283 CarbonylContact O-C 3.58Å; Y265-H283 WeakPolarHBondContact O-CA 3.45Å; Y265-L284 PolarHBondContact O-N 3Å
266M98.9Very high98.1Very high0 Ų030.6 Ų30.60%017%0.169CC..EExtended strand (participates in β ladder)trans-113.5131.1-179.1-61.2-171.1178.200111.4F16 L66 L68 T228 L229 V230 S231 C264 L284 M309 F322F16-M266 HydrophobicContact CE2-CE 4.23Å; F16-M266 HydrophobicContact CE2-SD 4.02Å; F16-M266 HydrophobicContact CZ-CE 3.82Å; F16-M266 HydrophobicContact CZ-SD 4.16Å; L66-M266 HydrophobicContact CD1-SD 4.39Å; L68-M266 HydrophobicContact CD1-CB 4.49Å; T228-M266 HydrophobicContact CG2-CE 4.39Å; T228-M266 HydrophobicContact CG2-CG 4.26Å; T228-M266 HydrophobicContact CG2-SD 4.36Å; L229-M266 PolarHBondContact O-N 2.83Å; V230-M266 WeakPolarHBondContact CA-O 3.09Å; S231-M266 PolarHBondContact N-O 3.15Å; C264-M266 VanDerWaalsContact SG-CE 3.56Å; M266-L284 CarbonylContact C-O 3.57Å; M266-L284 VanDerWaalsContact CA-O 3.32Å; M266-L284 WeakPolarHBondContact CA-O 3.22Å; M266-L284 HydrophobicContact CG-CB 4.49Å; M266-L284 HydrophobicContact CG-CD2 4.44Å; M266-M309 HydrophobicContact CE-CE 4.5Å; M266-M309 HydrophobicContact CE-SD 4.43Å; M266-F322 HydrophobicContact CE-CE2 4.39Å
267A98.9Very high98.1Very high0 Ų034.5 Ų34.50%019%0.189CC..EExtended strand (participates in β ladder)trans-139.916617900000114.4L68 S231 P234 Y265 L284 T285 L286L68-A267 WeakPolarHBondContact CD1-O 3.46Å; S231-A267 VanDerWaalsContact O-CA 3.22Å; S231-A267 WeakPolarHBondContact O-CA 3.11Å; P234-A267 HydrophobicContact CB-CB 4.02Å; Y265-A267 HydrophobicContact CD1-CB 4.47Å; Y265-A267 HydrophobicContact CE1-CB 3.84Å; A267-L284 PolarHBondContact N-O 3.27Å; A267-T285 CarbonylContact O-C 3.59Å; A267-T285 WeakPolarHBondContact O-CA 3.22Å; A267-L286 PolarHBondContact O-N 3.18Å
268G98.8Very high98Very high0 Ų030 Ų300%017%0.173CC..  trans-114.5-129.4172.700000110.7D21 H232 A270 T285D21-G268 WeakPolarHBondContact OD2-CA 3.3Å; H232-G268 CarbonylContact O-C 3.6Å; H232-G268 PolarHBondContact O-N 3.46Å; G268-A270 PolarHBondContact O-N 3.02Å; G268-T285 WeakPolarHBondContact O-CG2 3.46Å
269H98.5Very high97.6Very high15 Ų1531.3 Ų31.37%0.06918%0.177CC..SBendtrans71-46.8167.6-171.472.6000116.1D21 N106 F201 N202 H232 H271D21-H269 PolarHBondContact OD1-N 3.12Å; D21-H269 PolarHBondContact OD2-N 3.17Å; N106-H269 PolarHBondContact OD1-ND1 3.35Å; F201-H269 AromaticContact CD2-CE1 3.78Å; F201-H269 AromaticContact CD2-NE2 3.74Å; F201-H269 AromaticContact CE2-NE2 3.92Å; N202-H269 PolarHBondContact OD1-CE1 2.81Å; N202-H269 PolarHBondContact OD1-NE2 2.94Å; H232-H269 AromaticContact CD2-ND1 3.63Å; H232-H269 AromaticContact NE2-CG 3.67Å; H232-H269 AromaticContact NE2-ND1 3.12Å; H232-H269 PolarHBondContact NE2-ND1 3.2Å; H232-H269 VanDerWaalsContact NE2-ND1 3.12Å; H232-H269 WeakPolarHBondContact O-CB 3.41Å; H269-H271 VanDerWaalsContact C-N 3.33Å; H269-H271 PolarHBondContact O-CD2 2.79Å; H269-H271 PolarHBondContact O-N 3.17Å
270A96.9Very high97.2Very high16 Ų1631.5 Ų31.513%0.13218%0.183CC..SBendtrans-79.3-11.6-173.800000114.7T240 C244 G268 D272 T285T240-A270 HydrophobicContact CG2-CB 4.43Å; T240-A270 WeakPolarHBondContact OG1-CB 3.36Å; C244-A270 HydrophobicContact CB-CB 3.98Å; G268-A270 PolarHBondContact O-N 3.02Å; A270-D272 PolarHBondContact O-N 2.77Å; A270-T285 HydrophobicContact CB-CG2 3.79Å
271H97.8Very high97.3Very high8 Ų827.4 Ų27.44%0.03716%0.155CC..SBendtrans57.2-32.8179.1-60.5179000118D21 H269 G273 D287 G288 I290 E291 R316D21-H271 VanDerWaalsContact CG-CD2 3.47Å; D21-H271 IonicContact OD1-CD2 2.77Å; D21-H271 IonicContact OD1-NE2 3.21Å; D21-H271 IonicContact OD2-CD2 3.46Å; H269-H271 VanDerWaalsContact C-N 3.33Å; H269-H271 PolarHBondContact O-CD2 2.79Å; H269-H271 PolarHBondContact O-N 3.17Å; H271-G273 VanDerWaalsContact C-N 3.26Å; H271-D287 WeakPolarHBondContact O-CA 3.42Å; H271-G288 PolarHBondContact O-N 3.16Å; H271-I290 WeakPolarHBondContact CE1-CG2 3.48Å; H271-E291 HydrophobicContact CB-CB 4.5Å; H271-E291 HydrophobicContact CB-CG 4.41Å; H271-E291 IonicContact CE1-OE1 3.67Å; H271-E291 IonicContact CG-OE1 3.57Å; H271-E291 IonicContact ND1-OE1 3.69Å; H271-E291 PolarHBondContact ND1-OE1 2.93Å; H271-E291 IonicContact ND1-OE2 3.86Å; H271-R316 PolarHBondContact O-NH1 3.16Å; H271-R316 PolarHBondContact O-NH2 3.48Å
272D96.6Very high97.3Very high79 Ų7927.6 Ų27.642%0.42216%0.156SC..EExtended strand (participates in β ladder)trans-80.8-7.3178-80.3-15.3000112.2R37 A270 R316R37-D272 IonicContact CZ-OD2 2.98Å; R37-D272 IonicContact NE-OD1 3.64Å; R37-D272 PolarHBondContact NE-OD1 3.44Å; R37-D272 IonicContact NE-OD2 2.74Å; R37-D272 PolarHBondContact NE-OD2 2.99Å; R37-D272 IonicContact NH2-OD1 3.75Å; R37-D272 IonicContact NH2-OD2 3.83Å; R37-D272 PolarHBondContact NH2-OD2 2.8Å; A270-D272 PolarHBondContact O-N 2.77Å; D272-R316 IonicContact OD1-NH2 2.72Å
273G96.4Very high97.3Very high16 Ų1627.4 Ų27.417%0.16516%0.155CC..EExtended strand (participates in β ladder)trans67.8174.4-179.700000113.5H271 T285H271-G273 VanDerWaalsContact C-N 3.26Å; G273-T285 CarbonylContact C-O 3.59Å; G273-T285 WeakPolarHBondContact CA-O 3.19Å
274G98.2Very high97.3Very high24 Ų2427.8 Ų27.825%0.24716%0.157CC..EExtended strand (participates in β ladder)trans170.8163.5174.600000113.9T239 T285T239-G274 WeakPolarHBondContact O-CA 3.45Å; G274-T285 PolarHBondContact N-O 3.23Å; G274-T285 PolarHBondContact O-N 3.3Å
275Y98.6Very high97.3Very high67 Ų6728 Ų2826%0.26316%0.158SC..EExtended strand (participates in β ladder)trans-147.3139.8-177.3166.6-98.4000111.7H282 H283 R320 F322Y275-H282 HydrophobicContact CE2-CB 4.16Å; Y275-H282 AromaticContact CE2-ND1 3.53Å; Y275-H282 AromaticContact CZ-ND1 3.59Å; Y275-H282 PolarHBondContact OH-CE1 3.49Å; Y275-H282 VanDerWaalsContact OH-CE1 3.25Å; Y275-H282 PolarHBondContact OH-ND1 2.67Å; Y275-H283 VanDerWaalsContact CA-O 3.31Å; Y275-H283 WeakPolarHBondContact CA-O 3.42Å; Y275-H283 WeakPolarHBondContact CD2-O 3.49Å; Y275-R320 VanDerWaalsContact CB-CZ 3.47Å; Y275-R320 VanDerWaalsContact CD2-CD 3.43Å; Y275-R320 VanDerWaalsContact CG-NH1 3.33Å; Y275-F322 AromaticContact CD2-CE1 3.84Å; Y275-F322 HydrophobicContact CD2-CE1 3.84Å; Y275-F322 AromaticContact CE2-CD1 3.88Å; Y275-F322 HydrophobicContact CE2-CD1 3.88Å; Y275-F322 AromaticContact CE2-CE1 3.56Å; Y275-F322 HydrophobicContact CE2-CE1 3.56Å
276Y98.4Very high97.3Very high101 Ų10127.9 Ų27.940%0.39616%0.157SC..EExtended strand (participates in β ladder)trans-149.3144.3174.4-168.3-94.3000111H236 D278 H283H236-Y276 AromaticContact CE1-CD1 3.04Å; H236-Y276 WeakPolarHBondContact CE1-CD1 3.42Å; H236-Y276 AromaticContact CE1-CE1 3.04Å; H236-Y276 WeakPolarHBondContact CE1-CE1 3.29Å; H236-Y276 AromaticContact CE1-CG 3.61Å; H236-Y276 AromaticContact CE1-CZ 3.63Å; H236-Y276 AromaticContact CG-CD1 3.91Å; H236-Y276 AromaticContact ND1-CD1 3.27Å; H236-Y276 VanDerWaalsContact ND1-CD1 3.27Å; H236-Y276 WeakPolarHBondContact ND1-CD1 3.49Å; H236-Y276 AromaticContact ND1-CE1 3.8Å; H236-Y276 AromaticContact ND1-CG 3.55Å; H236-Y276 AromaticContact NE2-CD1 3.51Å; H236-Y276 AromaticContact NE2-CE1 3.34Å; H236-Y276 VanDerWaalsContact NE2-CE1 3.34Å; H236-Y276 WeakPolarHBondContact NE2-CE1 3.35Å; Y276-D278 HydrophobicContact CD1-CB 3.95Å; Y276-D278 HydrophobicContact CE1-CB 3.93Å; Y276-H283 PolarHBondContact N-O 2.74Å; Y276-H283 PolarHBondContact O-N 3.24Å
277L98.1Very high97.3Very high86 Ų8629 Ų2945%0.4516%0.163SC..EExtended strand (participates in β ladder)trans-104.2112.6171.2173.757.9000108.8
278D96.1Very high97.3Very high12 Ų1229 Ų296%0.06416%0.163CC..EExtended strand (participates in β ladder)trans-111.6106.4179.7-176.512000110.5H236 R257 Y276 G280 A281H236-D278 IonicContact CD2-OD2 3.38Å; H236-D278 PolarHBondContact CD2-OD2 2.87Å; H236-D278 IonicContact NE2-OD2 3.53Å; R257-D278 IonicContact CZ-OD2 3.34Å; R257-D278 IonicContact NE-OD1 3.85Å; R257-D278 PolarHBondContact NE-OD1 3.46Å; R257-D278 IonicContact NE-OD2 2.75Å; R257-D278 PolarHBondContact NE-OD2 2.94Å; R257-D278 IonicContact NH2-OD1 3.09Å; R257-D278 IonicContact NH2-OD2 3.27Å; R257-D278 PolarHBondContact NH2-OD2 2.81Å; Y276-D278 HydrophobicContact CD1-CB 3.95Å; Y276-D278 HydrophobicContact CE1-CB 3.93Å; D278-G280 PolarHBondContact O-N 2.84Å; D278-A281 PolarHBondContact N-O 2.8Å; D278-A281 PolarHBondContact O-N 2.9Å
279T88.9Confident97.3Very high118 Ų11829 Ų2972%0.72416%0.164SC*.THydrogen-bonded Turntrans51.434.9168.6-40.60000114
280G90.6Very high97.3Very high19 Ų1928.3 Ų28.320%0.19616%0.16CC..THydrogen-bonded Turntrans102.4-20.2-179.100000115D278D278-G280 PolarHBondContact O-N 2.84Å
281A98Very high97.4Very high4 Ų428.7 Ų28.73%0.03316%0.159CC..EExtended strand (participates in β ladder)trans-92.9128.2175.700000111.6I256 V262 D278I256-A281 HydrophobicContact CG2-CB 3.82Å; V262-A281 HydrophobicContact CG1-CB 4.25Å; D278-A281 PolarHBondContact N-O 2.8Å; D278-A281 PolarHBondContact O-N 2.9Å
282H98.7Very high97.4Very high7 Ų728.3 Ų28.33%0.03216%0.157CC..EExtended strand (participates in β ladder)trans-84.3117.9174.8-67.9-82.4000111.3V263 C264 Y265 Y275 F322 L323V263-H282 WeakPolarHBondContact O-CB 3.32Å; V263-H282 PolarHBondContact O-CD2 2.9Å; V263-H282 PolarHBondContact O-N 3.38Å; C264-H282 CarbonylContact C-O 3.47Å; C264-H282 WeakPolarHBondContact CA-O 3.44Å; C264-H282 HydrophobicContact CB-CB 4.38Å; C264-H282 PolarHBondContact SG-O 3.11Å; Y265-H282 PolarHBondContact N-O 2.96Å; Y275-H282 HydrophobicContact CE2-CB 4.16Å; Y275-H282 AromaticContact CE2-ND1 3.53Å; Y275-H282 AromaticContact CZ-ND1 3.59Å; Y275-H282 PolarHBondContact OH-CE1 3.49Å; Y275-H282 VanDerWaalsContact OH-CE1 3.25Å; Y275-H282 PolarHBondContact OH-ND1 2.67Å; H282-F322 HydrophobicContact CB-CB 4.37Å; H282-F322 HydrophobicContact CB-CD1 3.63Å; H282-F322 HydrophobicContact CB-CE1 4.15Å; H282-F322 HydrophobicContact CB-CG 4.22Å; H282-F322 AromaticContact CG-CD1 3.52Å; H282-F322 AromaticContact ND1-CD1 3.53Å; H282-F322 WeakPolarHBondContact NE2-CA 3.33Å; H282-L323 PolarHBondContact NE2-N 3.24Å; H282-L323 VanDerWaalsContact NE2-N 3.11Å; H282-L323 PolarHBondContact NE2-O 2.68Å; H282-L323 VanDerWaalsContact NE2-O 3.07Å
283H98.8Very high97.4Very high0 Ų031.2 Ų31.20%016%0.162CC..EExtended strand (participates in β ladder)trans-95.9123.6170.9-64.1-98.1000109.9H236 T239 Y265 Y275 Y276H236-H283 HydrophobicContact CB-CB 4.05Å; T239-H283 HydrophobicContact CG2-CB 3.53Å; Y265-H283 AromaticContact CD1-ND1 3.92Å; Y265-H283 AromaticContact CG-ND1 3.79Å; Y265-H283 CarbonylContact O-C 3.58Å; Y265-H283 WeakPolarHBondContact O-CA 3.45Å; Y275-H283 VanDerWaalsContact CA-O 3.31Å; Y275-H283 WeakPolarHBondContact CA-O 3.42Å; Y275-H283 WeakPolarHBondContact CD2-O 3.49Å; Y276-H283 PolarHBondContact N-O 2.74Å; Y276-H283 PolarHBondContact O-N 3.24Å
284L98.8Very high97.4Very high9 Ų934 Ų345%0.04718%0.177CC..EExtended strand (participates in β ladder)trans-123.3123.4176.5177.971.9000109.3Y265 M266 A267 L286 L311 F322Y265-L284 PolarHBondContact O-N 3Å; M266-L284 CarbonylContact C-O 3.57Å; M266-L284 VanDerWaalsContact CA-O 3.32Å; M266-L284 WeakPolarHBondContact CA-O 3.22Å; M266-L284 HydrophobicContact CG-CB 4.49Å; M266-L284 HydrophobicContact CG-CD2 4.44Å; A267-L284 PolarHBondContact N-O 3.27Å; L284-L286 HydrophobicContact CD2-CD1 4.26Å; L284-L311 HydrophobicContact CD2-CD1 3.48Å; L284-L311 VanDerWaalsContact CD2-CD1 3.48Å; L284-F322 HydrophobicContact CB-CZ 4.36Å; L284-F322 HydrophobicContact CD1-CZ 4.4Å; L284-F322 HydrophobicContact CD2-CZ 4.05Å
285T98.8Very high97.3Very high3 Ų338.4 Ų38.42%0.01820%0.196CC..EExtended strand (participates in β ladder)trans-105.7122.6164.7-55.10000107.4P234 T239 A267 G268 A270 G273 G274P234-T285 HydrophobicContact CB-CG2 4.44Å; P234-T285 WeakPolarHBondContact CB-OG1 3.38Å; P234-T285 HydrophobicContact CG-CG2 4.34Å; T239-T285 WeakPolarHBondContact CB-OG1 3.48Å; T239-T285 PolarHBondContact OG1-OG1 3.05Å; A267-T285 CarbonylContact O-C 3.59Å; A267-T285 WeakPolarHBondContact O-CA 3.22Å; G268-T285 WeakPolarHBondContact O-CG2 3.46Å; A270-T285 HydrophobicContact CB-CG2 3.79Å; G273-T285 CarbonylContact C-O 3.59Å; G273-T285 WeakPolarHBondContact CA-O 3.19Å; G274-T285 PolarHBondContact N-O 3.23Å; G274-T285 PolarHBondContact O-N 3.3Å
286L98.7Very high97.3Very high1 Ų136.7 Ų36.71%0.00519%0.194CC..EExtended strand (participates in β ladder)trans-83.8145-174.9-15677000111.1V18 A20 L68 A267 L284 V317V18-L286 HydrophobicContact CG1-CD1 4.33Å; V18-L286 HydrophobicContact CG1-CD2 4.46Å; V18-L286 HydrophobicContact CG2-CD2 4.12Å; A20-L286 HydrophobicContact CB-CB 3.92Å; A20-L286 HydrophobicContact CB-CD2 3.81Å; A20-L286 HydrophobicContact CB-CG 4.4Å; L68-L286 HydrophobicContact CD1-CB 4.08Å; L68-L286 HydrophobicContact CD1-CD2 4.48Å; A267-L286 PolarHBondContact O-N 3.18Å; L284-L286 HydrophobicContact CD2-CD1 4.26Å; L286-V317 HydrophobicContact CD1-CG1 3.83Å; L286-V317 HydrophobicContact CD1-CG2 3.98Å; L286-V317 HydrophobicContact CG-CG2 4.11Å
287D98.6Very high97.3Very high24 Ų2433.7 Ų33.713%0.12818%0.184CC..EExtended strand (participates in β ladder)trans-58.6135.4168.8-67.5-108.9000110.9H271 A298 R316 V317H271-D287 WeakPolarHBondContact O-CA 3.42Å; D287-A298 HydrophobicContact CB-CB 4.24Å; D287-R316 HydrophobicContact CB-CB 3.95Å; D287-R316 IonicContact OD1-CZ 3.17Å; D287-R316 IonicContact OD1-NE 3.7Å; D287-R316 PolarHBondContact OD1-NE 3.41Å; D287-R316 VanDerWaalsContact OD1-NE 3.11Å; D287-R316 IonicContact OD1-NH2 2.75Å; D287-R316 PolarHBondContact OD1-NH2 3.5Å; D287-V317 HydrophobicContact CB-CG2 4.06Å
288G98.6Very high97.3Very high0 Ų029.6 Ų29.60%016%0.163CC..PPolyproline II helixtrans-81.1131.4-178.900000111.8H271 I290 E291 T292 R316H271-G288 PolarHBondContact O-N 3.16Å; G288-I290 VanDerWaalsContact C-N 3.26Å; G288-I290 PolarHBondContact O-N 3.17Å; G288-E291 PolarHBondContact O-N 2.84Å; G288-T292 PolarHBondContact O-OG1 3.39Å; G288-R316 PolarHBondContact O-NH1 2.92Å
289V98.9Very high97.4Very high1 Ų129.7 Ų29.71%0.00616%0.163CC..G310 helixtrans-59.8-38.9177.4172.40000111.2I19 A20 D21 L47 E291 T292 A298I19-V289 HydrophobicContact CD1-CG2 3.8Å; I19-V289 HydrophobicContact CG1-CG2 3.56Å; A20-V289 WeakPolarHBondContact O-CG2 3.41Å; A20-V289 PolarHBondContact O-N 2.83Å; D21-V289 PolarHBondContact O-N 3.18Å; L47-V289 HydrophobicContact CB-CG1 3.75Å; L47-V289 HydrophobicContact CD1-CG1 3.99Å; L47-V289 HydrophobicContact CG-CG1 4.42Å; V289-E291 VanDerWaalsContact C-N 3.29Å; V289-E291 PolarHBondContact O-N 2.68Å; V289-T292 WeakPolarHBondContact O-CB 3.37Å; V289-T292 PolarHBondContact O-N 2.96Å; V289-T292 PolarHBondContact O-OG1 2.84Å; V289-A298 HydrophobicContact CG2-CB 4.22Å; V289-A298 VanDerWaalsContact CG2-O 3.31Å; V289-A298 WeakPolarHBondContact CG2-O 3.49Å
290I98.7Very high97.9Very high0 Ų024.1 Ų24.10%013%0.128CC..G310 helixtrans-60.2-30.9-176-174.457.7000115.1D21 Q23 R39 Y40 Y41 H271 G288D21-I290 HydrophobicContact CB-CG2 4.19Å; D21-I290 WeakPolarHBondContact O-CB 3.48Å; D21-I290 WeakPolarHBondContact O-CG2 3.3Å; D21-I290 PolarHBondContact O-N 2.92Å; Q23-I290 HydrophobicContact CB-CB 3.86Å; Q23-I290 HydrophobicContact CB-CD1 4.01Å; Q23-I290 HydrophobicContact CB-CG1 3.77Å; Q23-I290 HydrophobicContact CB-CG2 4.33Å; Q23-I290 HydrophobicContact CG-CB 4.35Å; Q23-I290 HydrophobicContact CG-CG2 4.28Å; R39-I290 CarbonylContact C-O 3.51Å; R39-I290 WeakPolarHBondContact CA-O 3.29Å; R39-I290 HydrophobicContact CB-CD1 4.07Å; R39-I290 HydrophobicContact CB-CG1 3.86Å; R39-I290 HydrophobicContact CG-CG1 3.94Å; Y40-I290 PolarHBondContact N-O 3.08Å; Y41-I290 HydrophobicContact CD1-CD1 3.58Å; Y41-I290 HydrophobicContact CE1-CD1 4.01Å; Y41-I290 HydrophobicContact CG-CD1 4.15Å; H271-I290 WeakPolarHBondContact CE1-CG2 3.48Å; G288-I290 VanDerWaalsContact C-N 3.26Å; G288-I290 PolarHBondContact O-N 3.17Å
291E98.3Very high98.3Very high23 Ų2324.2 Ų24.211%0.10713%0.125CC..G310 helixtrans-97.58.5177.2-69.3-179.4-16800112.4R37 R39 H271 G288 V289R37-E291 HydrophobicContact CB-CG 4.29Å; R37-E291 VanDerWaalsContact CB-OE2 3.25Å; R37-E291 WeakPolarHBondContact CB-OE2 3.24Å; R37-E291 VanDerWaalsContact CG-OE2 3.31Å; R37-E291 WeakPolarHBondContact CG-OE2 3.35Å; R39-E291 HydrophobicContact CG-CG 3.94Å; R39-E291 IonicContact NE-OE1 2.75Å; R39-E291 PolarHBondContact NE-OE1 2.83Å; R39-E291 IonicContact NH2-OE1 3.6Å; H271-E291 HydrophobicContact CB-CB 4.5Å; H271-E291 HydrophobicContact CB-CG 4.41Å; H271-E291 IonicContact CE1-OE1 3.67Å; H271-E291 IonicContact CG-OE1 3.57Å; H271-E291 IonicContact ND1-OE1 3.69Å; H271-E291 PolarHBondContact ND1-OE1 2.93Å; H271-E291 IonicContact ND1-OE2 3.86Å; G288-E291 PolarHBondContact O-N 2.84Å; V289-E291 VanDerWaalsContact C-N 3.29Å; V289-E291 PolarHBondContact O-N 2.68Å
292T98.6Very high98.3Very high0 Ų024 Ų240%012%0.123CC..SBendtrans-88.6131.6178-56.40000110.7Y40 L47 G288 V289 A298 R316Y40-T292 WeakPolarHBondContact CD2-O 3.38Å; L47-T292 HydrophobicContact CD1-CG2 3.77Å; G288-T292 PolarHBondContact O-OG1 3.39Å; V289-T292 WeakPolarHBondContact O-CB 3.37Å; V289-T292 PolarHBondContact O-N 2.96Å; V289-T292 PolarHBondContact O-OG1 2.84Å; T292-A298 HydrophobicContact CG2-CB 4.25Å; T292-A298 WeakPolarHBondContact OG1-CB 3.46Å; T292-R316 HydrophobicContact CG2-CG 4.26Å; T292-R316 VanDerWaalsContact OG1-CD 3.29Å; T292-R316 WeakPolarHBondContact OG1-CD 3.36Å; T292-R316 PolarHBondContact OG1-NH1 2.8Å
293R97.5Very high98.3Very high140 Ų14024.4 Ų24.453%0.52813%0.127SC..  trans-66.2152179.7-64.8171.753.3106.6-0.2111Y40 D295 S296Y40-R293 HydrophobicContact CE2-CG 4.18Å; R293-D295 WeakPolarHBondContact CB-OD1 3.1Å; R293-D295 IonicContact CZ-OD1 3.74Å; R293-D295 IonicContact CZ-OD2 3.07Å; R293-D295 IonicContact NE-OD1 3.17Å; R293-D295 PolarHBondContact NE-OD1 2.97Å; R293-D295 IonicContact NE-OD2 3.53Å; R293-D295 IonicContact NH2-OD1 3.27Å; R293-D295 IonicContact NH2-OD2 3.23Å; R293-D295 PolarHBondContact NH2-OD2 3.28Å; R293-D295 PolarHBondContact O-N 2.91Å; R293-S296 PolarHBondContact O-N 3.37Å
294P95.9Very high98.3Very high74 Ų7424.4 Ų24.448%0.48113%0.127SC..THydrogen-bonded Turntrans-63.5-13.5-179.4-21.633000115.5Y40 S43Y40-P294 HydrophobicContact CD1-CG 4.11Å; Y40-P294 HydrophobicContact CE1-CG 4.46Å; S43-P294 WeakPolarHBondContact OG-CG 3.38Å
295D96.2Very high98.2Very high117 Ų11724.6 Ų24.663%0.62613%0.127SC*.THydrogen-bonded Turntrans-96.812.1177.756.1-4.5000113.3R293R293-D295 WeakPolarHBondContact CB-OD1 3.1Å; R293-D295 IonicContact CZ-OD1 3.74Å; R293-D295 IonicContact CZ-OD2 3.07Å; R293-D295 IonicContact NE-OD1 3.17Å; R293-D295 PolarHBondContact NE-OD1 2.97Å; R293-D295 IonicContact NE-OD2 3.53Å; R293-D295 IonicContact NH2-OD1 3.27Å; R293-D295 IonicContact NH2-OD2 3.23Å; R293-D295 PolarHBondContact NH2-OD2 3.28Å; R293-D295 PolarHBondContact O-N 2.91Å
296S97.9Very high98.1Very high32 Ų3228.7 Ų28.722%0.22415%0.154CC..SBendtrans-140.5175.5-179.6-1780000109.8L47 R293L47-S296 WeakPolarHBondContact CD2-O 3.32Å; R293-S296 PolarHBondContact O-N 3.37Å
297D98.5Very high98Very high37 Ų3732.7 Ų32.720%0.19818%0.176CC..  trans-129.9170.9173.3-62.3-74.7000111.8N50 Y299 S314 G315 R316N50-D297 WeakPolarHBondContact CB-OD1 3.46Å; N50-D297 PolarHBondContact ND2-OD1 2.82Å; D297-Y299 HydrophobicContact CB-CD1 3.92Å; D297-Y299 HydrophobicContact CB-CE1 3.71Å; D297-S314 CarbonylContact C-O 3.53Å; D297-S314 VanDerWaalsContact O-O 3.12Å; D297-G315 CarbonylContact O-C 3.52Å; D297-G315 VanDerWaalsContact O-CA 3.27Å; D297-G315 WeakPolarHBondContact O-CA 3.27Å; D297-R316 PolarHBondContact O-N 3.21Å
298A98.5Very high98Very high1 Ų133 Ų331%0.00818%0.175CC..EExtended strand (participates in β ladder)trans-15180174.700000110.8D287 V289 T292 V317D287-A298 HydrophobicContact CB-CB 4.24Å; V289-A298 HydrophobicContact CG2-CB 4.22Å; V289-A298 VanDerWaalsContact CG2-O 3.31Å; V289-A298 WeakPolarHBondContact CG2-O 3.49Å; T292-A298 HydrophobicContact CG2-CB 4.25Å; T292-A298 WeakPolarHBondContact OG1-CB 3.46Å; A298-V317 HydrophobicContact CB-CG2 4.4Å
299Y98.7Very high98Very high14 Ų1433.1 Ų33.16%0.05518%0.175CC..EExtended strand (participates in β ladder)trans-154.2171.8173.468.7-84000109.1V18 A51 S54 W55 D297 S314V18-Y299 WeakPolarHBondContact O-CA 3.36Å; A51-Y299 HydrophobicContact CB-CD1 3.51Å; A51-Y299 HydrophobicContact CB-CD2 3.81Å; A51-Y299 HydrophobicContact CB-CE1 3.88Å; A51-Y299 HydrophobicContact CB-CE2 4.15Å; A51-Y299 HydrophobicContact CB-CG 3.49Å; A51-Y299 VanDerWaalsContact CB-CG 3.49Å; S54-Y299 WeakPolarHBondContact CB-OH 3.43Å; S54-Y299 PolarHBondContact OG-OH 3.21Å; W55-Y299 AromaticContact CE2-CD2 3.74Å; W55-Y299 AromaticContact CZ2-CD2 3.66Å; W55-Y299 HydrophobicContact CZ2-CD2 3.66Å; W55-Y299 HydrophobicContact CZ2-CG 4.27Å; W55-Y299 AromaticContact NE1-CD2 3.71Å; W55-Y299 AromaticContact NE1-CE2 3.88Å; D297-Y299 HydrophobicContact CB-CD1 3.92Å; D297-Y299 HydrophobicContact CB-CE1 3.71Å; Y299-S314 VanDerWaalsContact CE1-CB 3.43Å; Y299-S314 VanDerWaalsContact CZ-CB 3.49Å; Y299-S314 PolarHBondContact O-N 3.28Å; Y299-S314 PolarHBondContact OH-OG 3.15Å
300A98.4Very high98Very high0 Ų034.8 Ų34.80%018%0.183CC..EExtended strand (participates in β ladder)trans-146162.9173.500000113.1G17 V18 L311 T312 V317G17-A300 CarbonylContact C-O 3.6Å; G17-A300 WeakPolarHBondContact CA-O 3.39Å; V18-A300 HydrophobicContact CG1-CB 3.8Å; V18-A300 PolarHBondContact N-O 3.3Å; V18-A300 PolarHBondContact O-N 3.12Å; A300-L311 HydrophobicContact CB-CD1 4.23Å; A300-L311 HydrophobicContact CB-CD2 3.68Å; A300-L311 HydrophobicContact CB-CG 3.73Å; A300-T312 CarbonylContact C-O 3.36Å; A300-T312 VanDerWaalsContact CA-O 3.25Å; A300-T312 WeakPolarHBondContact CA-O 3.23Å; A300-T312 VanDerWaalsContact CB-O 3.29Å; A300-T312 WeakPolarHBondContact CB-O 3.25Å; A300-V317 HydrophobicContact CB-CG1 3.98Å
301T98.3Very high98Very high21 Ų2134.9 Ų34.913%0.12918%0.183CC..EExtended strand (participates in β ladder)trans-110.8129.7162.9-61.20000108.6W55 T312W55-T301 PolarHBondContact NE1-OG1 2.98Å; T301-T312 PolarHBondContact N-O 3.42Å; T301-T312 PolarHBondContact O-N 3.01Å
302V98.6Very high98Very high0 Ų037.4 Ų37.40%020%0.201CC..EExtended strand (participates in β ladder)trans-108.2121.6176.8-174.60000109.1T15 F16 V18 V304 M309 E310 L311T15-V302 CarbonylContact C-O 3.55Å; T15-V302 WeakPolarHBondContact CA-O 3.22Å; T15-V302 WeakPolarHBondContact CB-O 3.26Å; F16-V302 HydrophobicContact CD1-CB 4Å; F16-V302 HydrophobicContact CD1-CG1 4.37Å; F16-V302 HydrophobicContact CD2-CB 4.16Å; F16-V302 HydrophobicContact CD2-CG2 4.28Å; F16-V302 HydrophobicContact CE1-CB 3.57Å; F16-V302 HydrophobicContact CE1-CG1 3.56Å; F16-V302 HydrophobicContact CE1-CG2 4.34Å; F16-V302 HydrophobicContact CE2-CB 3.75Å; F16-V302 HydrophobicContact CE2-CG1 4.34Å; F16-V302 HydrophobicContact CE2-CG2 3.65Å; F16-V302 HydrophobicContact CG-CB 4.29Å; F16-V302 HydrophobicContact CZ-CB 3.45Å; F16-V302 VanDerWaalsContact CZ-CB 3.45Å; F16-V302 HydrophobicContact CZ-CG1 3.56Å; F16-V302 HydrophobicContact CZ-CG2 3.7Å; F16-V302 PolarHBondContact N-O 3.12Å; F16-V302 PolarHBondContact O-N 3.34Å; V18-V302 HydrophobicContact CG1-CG2 4.15Å; V302-V304 HydrophobicContact CG1-CG2 4.35Å; V302-M309 HydrophobicContact CG1-CB 3.85Å; V302-M309 HydrophobicContact CG1-CG 4.26Å; V302-M309 HydrophobicContact CG1-SD 4.22Å; V302-E310 CarbonylContact C-O 3.5Å; V302-E310 WeakPolarHBondContact CA-O 3.49Å; V302-L311 HydrophobicContact CG2-CB 4.15Å; V302-L311 HydrophobicContact CG2-CD1 4.22Å; V302-L311 HydrophobicContact CG2-CG 4.07Å
303S98.3Very high97.9Very high16 Ų1638.1 Ų38.111%0.11221%0.208CC..EExtended strand (participates in β ladder)trans-98.6122.8173.5-63.80000109.8M309 E310S303-M309 CarbonylContact O-C 3.52Å; S303-M309 WeakPolarHBondContact O-CA 3.46Å; S303-E310 PolarHBondContact N-O 3.01Å; S303-E310 PolarHBondContact O-N 2.68Å
304V98.5Very high98Very high0 Ų033 Ų330%019%0.193CC..EExtended strand (participates in β ladder)trans-104.1131.2-174.3-171.90000110.7P12 L13 F14 F16 F148 V302 M309 F324P12-V304 CarbonylContact C-O 3.42Å; P12-V304 WeakPolarHBondContact CA-O 3.42Å; P12-V304 WeakPolarHBondContact CB-O 3.44Å; L13-V304 PolarHBondContact N-O 3.42Å; F14-V304 HydrophobicContact CD1-CB 4.05Å; F14-V304 HydrophobicContact CD1-CG1 4.34Å; F14-V304 HydrophobicContact CD2-CB 4.39Å; F14-V304 HydrophobicContact CD2-CG2 4.06Å; F14-V304 HydrophobicContact CE1-CB 3.68Å; F14-V304 HydrophobicContact CE1-CG1 3.58Å; F14-V304 HydrophobicContact CE1-CG2 4.08Å; F14-V304 HydrophobicContact CE2-CB 4.07Å; F14-V304 HydrophobicContact CE2-CG2 3.54Å; F14-V304 HydrophobicContact CG-CB 4.39Å; F14-V304 HydrophobicContact CZ-CB 3.7Å; F14-V304 HydrophobicContact CZ-CG1 3.68Å; F14-V304 HydrophobicContact CZ-CG2 3.55Å; F14-V304 PolarHBondContact O-N 3.26Å; F16-V304 HydrophobicContact CD1-CG2 4.05Å; F16-V304 HydrophobicContact CE1-CG2 3.7Å; F148-V304 HydrophobicContact CD1-CG1 3.89Å; F148-V304 HydrophobicContact CE1-CG1 3.37Å; F148-V304 HydrophobicContact CZ-CG1 3.83Å; V302-V304 HydrophobicContact CG1-CG2 4.35Å; V304-M309 HydrophobicContact CB-CG 4.35Å; V304-M309 HydrophobicContact CG1-CG 3.99Å; V304-M309 HydrophobicContact CG2-CG 3.94Å; V304-M309 HydrophobicContact CG2-SD 4.36Å; V304-F324 HydrophobicContact CG1-CZ 4.27Å
305Y98.1Very high98.1Very high12 Ų1231.9 Ų31.95%0.04720%0.196CC..  trans-121.2170.2178.9-59-84.1000110P10 P12 D307 R308 E310 F324P10-Y305 HydrophobicContact CG-CD1 4.39Å; P10-Y305 VanDerWaalsContact O-CE1 3.23Å; P10-Y305 WeakPolarHBondContact O-CE1 3.39Å; P12-Y305 HydrophobicContact CB-CD1 4.45Å; P12-Y305 HydrophobicContact CB-CE1 3.98Å; Y305-D307 PolarHBondContact O-N 2.92Å; Y305-R308 WeakPolarHBondContact CA-O 3.44Å; Y305-R308 HydrophobicContact CD2-CG 3.89Å; Y305-R308 HydrophobicContact CG-CG 4.37Å; Y305-R308 PolarHBondContact N-O 3.37Å; Y305-E310 HydrophobicContact CD2-CG 4.21Å; Y305-E310 HydrophobicContact CE2-CB 4.13Å; Y305-E310 VanDerWaalsContact CE2-CD 3.44Å; Y305-E310 HydrophobicContact CE2-CG 3.74Å; Y305-E310 VanDerWaalsContact CE2-OE2 3.24Å; Y305-E310 WeakPolarHBondContact CE2-OE2 3.23Å; Y305-E310 PolarHBondContact OH-OE2 2.8Å; Y305-F324 VanDerWaalsContact O-CE2 3.24Å; Y305-F324 WeakPolarHBondContact O-CE2 3.3Å
306P97Very high98.2Very high89 Ų8929 Ų2958%0.57818%0.176SC*.SBendtrans-58.5-28.3177.7-25.935.1000114.7L13 F324L13-P306 HydrophobicContact CD1-CG 4.04Å; L13-P306 HydrophobicContact CD2-CG 4.28Å; L13-P306 HydrophobicContact CG-CG 4.34Å; P306-F324 WeakPolarHBondContact O-CD2 2.99Å
307D96.8Very high98.2Very high86 Ų8627.9 Ų27.946%0.4617%0.168SC..SBendtrans-117.4-8-170.266-29.6000114.1Y305 F324Y305-D307 PolarHBondContact O-N 2.92Å; D307-F324 WeakPolarHBondContact O-CB 3.43Å; D307-F324 PolarHBondContact O-N 3.33Å
308R98.1Very high98.2Very high31 Ų3132.2 Ų32.212%0.11719%0.188CC..EExtended strand (participates in β ladder)trans-162.9167.7-176.670.5-164.4-173.8-66.9-9.1113.4Y305 E310 V321 F322 L323 F324Y305-R308 WeakPolarHBondContact CA-O 3.44Å; Y305-R308 HydrophobicContact CD2-CG 3.89Å; Y305-R308 HydrophobicContact CG-CG 4.37Å; Y305-R308 PolarHBondContact N-O 3.37Å; R308-E310 HydrophobicContact CG-CG 4.37Å; R308-E310 IonicContact CZ-OE1 3.74Å; R308-E310 IonicContact NE-OE1 3.82Å; R308-E310 PolarHBondContact NE-OE1 2.94Å; R308-E310 IonicContact NH2-OE1 3.44Å; R308-E310 PolarHBondContact NH2-OE1 3.07Å; R308-E310 IonicContact NH2-OE2 3.89Å; R308-V321 HydrophobicContact CB-CG1 4.3Å; R308-V321 HydrophobicContact CG-CG1 4.47Å; R308-F322 CarbonylContact C-O 3.39Å; R308-F322 WeakPolarHBondContact CA-O 3.44Å; R308-F322 WeakPolarHBondContact CB-O 3.38Å; R308-L323 HydrophobicContact CB-CD2 3.88Å; R308-F324 VanDerWaalsContact C-CZ 3.49Å
309M98.5Very high98.1Very high1 Ų137.3 Ų37.31%0.00522%0.216CC..EExtended strand (participates in β ladder)trans-114.2141.2158.7-65.9179.4-73.800109.9F16 V263 C264 M266 V302 S303 V304 V321 F322 F324F16-M309 HydrophobicContact CE1-SD 4.49Å; V263-M309 HydrophobicContact CG2-CE 4.25Å; C264-M309 HydrophobicContact CB-CE 3.35Å; M266-M309 HydrophobicContact CE-CE 4.5Å; M266-M309 HydrophobicContact CE-SD 4.43Å; V302-M309 HydrophobicContact CG1-CB 3.85Å; V302-M309 HydrophobicContact CG1-CG 4.26Å; V302-M309 HydrophobicContact CG1-SD 4.22Å; S303-M309 CarbonylContact O-C 3.52Å; S303-M309 WeakPolarHBondContact O-CA 3.46Å; V304-M309 HydrophobicContact CB-CG 4.35Å; V304-M309 HydrophobicContact CG1-CG 3.99Å; V304-M309 HydrophobicContact CG2-CG 3.94Å; V304-M309 HydrophobicContact CG2-SD 4.36Å; M309-V321 WeakPolarHBondContact O-CA 3.44Å; M309-F322 HydrophobicContact CB-CB 4.12Å; M309-F322 HydrophobicContact CB-CD2 3.78Å; M309-F322 HydrophobicContact CB-CG 4.45Å; M309-F322 HydrophobicContact CE-CB 4.16Å; M309-F322 HydrophobicContact CE-CD2 4.08Å; M309-F322 HydrophobicContact CE-CG 4.42Å; M309-F322 PolarHBondContact N-O 2.92Å; M309-F322 PolarHBondContact O-N 3.33Å; M309-F324 HydrophobicContact CB-CE1 4.46Å; M309-F324 HydrophobicContact CE-CE1 3.86Å; M309-F324 HydrophobicContact CG-CE1 3.71Å; M309-F324 HydrophobicContact CG-CZ 3.62Å; M309-F324 HydrophobicContact SD-CE1 4.4Å
310E98.4Very high98.1Very high36 Ų3640.1 Ų40.117%0.16823%0.226CC..EExtended strand (participates in β ladder)trans-115.7112.6173.9-64.7179170.300108.9V302 S303 Y305 R308 R320 V321V302-E310 CarbonylContact C-O 3.5Å; V302-E310 WeakPolarHBondContact CA-O 3.49Å; S303-E310 PolarHBondContact N-O 3.01Å; S303-E310 PolarHBondContact O-N 2.68Å; Y305-E310 HydrophobicContact CD2-CG 4.21Å; Y305-E310 HydrophobicContact CE2-CB 4.13Å; Y305-E310 VanDerWaalsContact CE2-CD 3.44Å; Y305-E310 HydrophobicContact CE2-CG 3.74Å; Y305-E310 VanDerWaalsContact CE2-OE2 3.24Å; Y305-E310 WeakPolarHBondContact CE2-OE2 3.23Å; Y305-E310 PolarHBondContact OH-OE2 2.8Å; R308-E310 HydrophobicContact CG-CG 4.37Å; R308-E310 IonicContact CZ-OE1 3.74Å; R308-E310 IonicContact NE-OE1 3.82Å; R308-E310 PolarHBondContact NE-OE1 2.94Å; R308-E310 IonicContact NH2-OE1 3.44Å; R308-E310 PolarHBondContact NH2-OE1 3.07Å; R308-E310 IonicContact NH2-OE2 3.89Å; E310-R320 CarbonylContact C-O 3.54Å; E310-V321 HydrophobicContact CG-CG1 4.48Å; E310-V321 HydrophobicContact CG-CG2 4.29Å
311L98.5Very high98.1Very high2 Ų243.8 Ų43.81%0.0125%0.248CC..EExtended strand (participates in β ladder)trans-92.4120.8175.3-178.1160.3000108.5L284 A300 V302 V317 M318 D319 R320 F322L284-L311 HydrophobicContact CD2-CD1 3.48Å; L284-L311 VanDerWaalsContact CD2-CD1 3.48Å; A300-L311 HydrophobicContact CB-CD1 4.23Å; A300-L311 HydrophobicContact CB-CD2 3.68Å; A300-L311 HydrophobicContact CB-CG 3.73Å; V302-L311 HydrophobicContact CG2-CB 4.15Å; V302-L311 HydrophobicContact CG2-CD1 4.22Å; V302-L311 HydrophobicContact CG2-CG 4.07Å; L311-V317 HydrophobicContact CD2-CG1 3.89Å; L311-M318 VanDerWaalsContact CD2-O 3.24Å; L311-M318 WeakPolarHBondContact CD2-O 3.34Å; L311-D319 CarbonylContact O-C 3.52Å; L311-D319 VanDerWaalsContact O-CA 3.24Å; L311-D319 WeakPolarHBondContact O-CA 3.44Å; L311-R320 HydrophobicContact CB-CB 4.27Å; L311-R320 PolarHBondContact N-O 3.4Å; L311-R320 PolarHBondContact O-N 3.17Å; L311-F322 HydrophobicContact CB-CE2 3.91Å; L311-F322 HydrophobicContact CB-CZ 4.46Å; L311-F322 HydrophobicContact CD1-CE2 4.04Å; L311-F322 HydrophobicContact CD1-CZ 4.13Å
312T98.1Very high98.1Very high77 Ų7742.8 Ų42.847%0.47224%0.242SC..EExtended strand (participates in β ladder)trans-103.8111.2169.5-54.40000108.3A300 T301 D319A300-T312 CarbonylContact C-O 3.36Å; A300-T312 VanDerWaalsContact CA-O 3.25Å; A300-T312 WeakPolarHBondContact CA-O 3.23Å; A300-T312 VanDerWaalsContact CB-O 3.29Å; A300-T312 WeakPolarHBondContact CB-O 3.25Å; T301-T312 PolarHBondContact N-O 3.42Å; T301-T312 PolarHBondContact O-N 3.01Å; T312-D319 VanDerWaalsContact CA-OD1 3.32Å; T312-D319 WeakPolarHBondContact CA-OD1 3.37Å
313G97.9Very high98Very high15 Ų1548 Ų4816%0.15527%0.269CS..EExtended strand (participates in β ladder)trans-93.1158.3-173.600000112.6V317 D319G313-V317 CarbonylContact C-O 3.58Å; G313-V317 VanDerWaalsContact CA-O 3.25Å; G313-V317 WeakPolarHBondContact CA-O 3.35Å; G313-D319 PolarHBondContact N-OD1 2.94Å
314S98.3Very high97.9Very high31 Ų3148.4 Ų48.422%0.21727%0.269CS..EExtended strand (participates in β ladder)trans-125.2135.9174.4-68.90000110.8D297 Y299 R316 V317D297-S314 CarbonylContact C-O 3.53Å; D297-S314 VanDerWaalsContact O-O 3.12Å; Y299-S314 VanDerWaalsContact CE1-CB 3.43Å; Y299-S314 VanDerWaalsContact CZ-CB 3.49Å; Y299-S314 PolarHBondContact O-N 3.28Å; Y299-S314 PolarHBondContact OH-OG 3.15Å; S314-R316 PolarHBondContact O-N 3.35Å; S314-R316 VanDerWaalsContact O-N 3.14Å; S314-V317 PolarHBondContact O-N 2.94Å
315G98.2Very high97.1Very high51 Ų5153.8 Ų53.853%0.52631%0.307SS..EExtended strand (participates in β ladder)trans61.5-107.7-177.300000112.7D297D297-G315 CarbonylContact O-C 3.52Å; D297-G315 VanDerWaalsContact O-CA 3.27Å; D297-G315 WeakPolarHBondContact O-CA 3.27Å
316R98.2Very high97Very high58 Ų5855.9 Ų55.922%0.21932%0.32CS..THydrogen-bonded Turntrans-74.3-28.7-177.2-67179.958.7-163.6-6.7113.5H271 D272 D287 G288 T292 D297 S314 M318H271-R316 PolarHBondContact O-NH1 3.16Å; H271-R316 PolarHBondContact O-NH2 3.48Å; D272-R316 IonicContact OD1-NH2 2.72Å; D287-R316 HydrophobicContact CB-CB 3.95Å; D287-R316 IonicContact OD1-CZ 3.17Å; D287-R316 IonicContact OD1-NE 3.7Å; D287-R316 PolarHBondContact OD1-NE 3.41Å; D287-R316 VanDerWaalsContact OD1-NE 3.11Å; D287-R316 IonicContact OD1-NH2 2.75Å; D287-R316 PolarHBondContact OD1-NH2 3.5Å; G288-R316 PolarHBondContact O-NH1 2.92Å; T292-R316 HydrophobicContact CG2-CG 4.26Å; T292-R316 VanDerWaalsContact OG1-CD 3.29Å; T292-R316 WeakPolarHBondContact OG1-CD 3.36Å; T292-R316 PolarHBondContact OG1-NH1 2.8Å; D297-R316 PolarHBondContact O-N 3.21Å; S314-R316 PolarHBondContact O-N 3.35Å; S314-R316 VanDerWaalsContact O-N 3.14Å; R316-M318 PolarHBondContact O-N 3.34Å
317V98.4Very high97Very high8 Ų854.1 Ų54.15%0.04831%0.306CS..SBendtrans-76.3124.5-178.3-176.70000109L286 D287 A298 A300 L311 G313 S314L286-V317 HydrophobicContact CD1-CG1 3.83Å; L286-V317 HydrophobicContact CD1-CG2 3.98Å; L286-V317 HydrophobicContact CG-CG2 4.11Å; D287-V317 HydrophobicContact CB-CG2 4.06Å; A298-V317 HydrophobicContact CB-CG2 4.4Å; A300-V317 HydrophobicContact CB-CG1 3.98Å; L311-V317 HydrophobicContact CD2-CG1 3.89Å; G313-V317 CarbonylContact C-O 3.58Å; G313-V317 VanDerWaalsContact CA-O 3.25Å; G313-V317 WeakPolarHBondContact CA-O 3.35Å; S314-V317 PolarHBondContact O-N 2.94Å
318M97.4Very high97.1Very high127 Ų12752.3 Ų52.363%0.62630%0.297SS*.PPolyproline II helixtrans-89.4143.1-178.5-63.4-70.7172.600112.1L311 R316L311-M318 VanDerWaalsContact CD2-O 3.24Å; L311-M318 WeakPolarHBondContact CD2-O 3.34Å; R316-M318 PolarHBondContact O-N 3.34Å
319D98.4Very high97Very high109 Ų10953.6 Ų53.658%0.58331%0.308SS*.PPolyproline II helixtrans-55.2144.4170.6-67.7-8.8000111.9L311 T312 G313L311-D319 CarbonylContact O-C 3.52Å; L311-D319 VanDerWaalsContact O-CA 3.24Å; L311-D319 WeakPolarHBondContact O-CA 3.44Å; T312-D319 VanDerWaalsContact CA-OD1 3.32Å; T312-D319 WeakPolarHBondContact CA-OD1 3.37Å; G313-D319 PolarHBondContact N-OD1 2.94Å
320R98.1Very high96.9Very high73 Ų7356.9 Ų56.928%0.27533%0.327SS..EExtended strand (participates in β ladder)trans-155.4150.2-177.6-150171.5-64.6-85.10.5112.9Y275 E310 L311 F322Y275-R320 VanDerWaalsContact CB-CZ 3.47Å; Y275-R320 VanDerWaalsContact CD2-CD 3.43Å; Y275-R320 VanDerWaalsContact CG-NH1 3.33Å; E310-R320 CarbonylContact C-O 3.54Å; L311-R320 HydrophobicContact CB-CB 4.27Å; L311-R320 PolarHBondContact N-O 3.4Å; L311-R320 PolarHBondContact O-N 3.17Å; R320-F322 HydrophobicContact CB-CE1 4.27Å; R320-F322 HydrophobicContact CB-CZ 4.14Å; R320-F322 HydrophobicContact CG-CD1 4.33Å; R320-F322 HydrophobicContact CG-CE1 3.83Å; R320-F322 HydrophobicContact CG-CZ 4.21Å
321V98.3Very high96.8Very high76 Ų7658.3 Ų58.346%0.46134%0.338SS..EExtended strand (participates in β ladder)trans-117.1128.4170.3-176.10000108.9R308 M309 E310 L323R308-V321 HydrophobicContact CB-CG1 4.3Å; R308-V321 HydrophobicContact CG-CG1 4.47Å; M309-V321 WeakPolarHBondContact O-CA 3.44Å; E310-V321 HydrophobicContact CG-CG1 4.48Å; E310-V321 HydrophobicContact CG-CG2 4.29Å; V321-L323 HydrophobicContact CG1-CD2 3.85Å; V321-L323 HydrophobicContact CG1-CG 4.35Å
322F97.9Very high96.7Very high0 Ų062.3 Ų62.30%036%0.361CS..EExtended strand (participates in β ladder)trans-109.2101.2176.7-52.9-58.3000108.4M266 Y275 H282 L284 R308 M309 L311 R320M266-F322 HydrophobicContact CE-CE2 4.39Å; Y275-F322 AromaticContact CD2-CE1 3.84Å; Y275-F322 HydrophobicContact CD2-CE1 3.84Å; Y275-F322 AromaticContact CE2-CD1 3.88Å; Y275-F322 HydrophobicContact CE2-CD1 3.88Å; Y275-F322 AromaticContact CE2-CE1 3.56Å; Y275-F322 HydrophobicContact CE2-CE1 3.56Å; H282-F322 HydrophobicContact CB-CB 4.37Å; H282-F322 HydrophobicContact CB-CD1 3.63Å; H282-F322 HydrophobicContact CB-CE1 4.15Å; H282-F322 HydrophobicContact CB-CG 4.22Å; H282-F322 AromaticContact CG-CD1 3.52Å; H282-F322 AromaticContact ND1-CD1 3.53Å; H282-F322 WeakPolarHBondContact NE2-CA 3.33Å; L284-F322 HydrophobicContact CB-CZ 4.36Å; L284-F322 HydrophobicContact CD1-CZ 4.4Å; L284-F322 HydrophobicContact CD2-CZ 4.05Å; R308-F322 CarbonylContact C-O 3.39Å; R308-F322 WeakPolarHBondContact CA-O 3.44Å; R308-F322 WeakPolarHBondContact CB-O 3.38Å; M309-F322 HydrophobicContact CB-CB 4.12Å; M309-F322 HydrophobicContact CB-CD2 3.78Å; M309-F322 HydrophobicContact CB-CG 4.45Å; M309-F322 HydrophobicContact CE-CB 4.16Å; M309-F322 HydrophobicContact CE-CD2 4.08Å; M309-F322 HydrophobicContact CE-CG 4.42Å; M309-F322 PolarHBondContact N-O 2.92Å; M309-F322 PolarHBondContact O-N 3.33Å; L311-F322 HydrophobicContact CB-CE2 3.91Å; L311-F322 HydrophobicContact CB-CZ 4.46Å; L311-F322 HydrophobicContact CD1-CE2 4.04Å; L311-F322 HydrophobicContact CD1-CZ 4.13Å; R320-F322 HydrophobicContact CB-CE1 4.27Å; R320-F322 HydrophobicContact CB-CZ 4.14Å; R320-F322 HydrophobicContact CG-CD1 4.33Å; R320-F322 HydrophobicContact CG-CE1 3.83Å; R320-F322 HydrophobicContact CG-CZ 4.21Å
323L97.7Very high96.6Very high109 Ų10961.2 Ų61.257%0.57135%0.352SS*.EExtended strand (participates in β ladder)trans-81.7128.5-179.8-62.7178.4000109.5H282 R308 V321H282-L323 PolarHBondContact NE2-N 3.24Å; H282-L323 VanDerWaalsContact NE2-N 3.11Å; H282-L323 PolarHBondContact NE2-O 2.68Å; H282-L323 VanDerWaalsContact NE2-O 3.07Å; R308-L323 HydrophobicContact CB-CD2 3.88Å; V321-L323 HydrophobicContact CG1-CD2 3.85Å; V321-L323 HydrophobicContact CG1-CG 4.35Å
324F95.6Very high96.4Very high25 Ų2565 Ų6511%0.1137%0.369CS..  trans-73.7135.3176-56.1-24.1000110.2F148 K226 V263 V304 Y305 P306 D307 R308 M309F148-F324 AromaticContact CE1-CE2 3.63Å; F148-F324 HydrophobicContact CE1-CE2 3.63Å; F148-F324 AromaticContact CE1-CZ 3.83Å; F148-F324 HydrophobicContact CE1-CZ 3.83Å; F148-F324 AromaticContact CZ-CE2 3.95Å; F148-F324 HydrophobicContact CZ-CE2 3.95Å; K226-F324 HydrophobicContact CD-CD2 4.5Å; K226-F324 HydrophobicContact CG-CD2 4.05Å; K226-F324 HydrophobicContact CG-CE2 4.24Å; V263-F324 HydrophobicContact CB-CD1 3.66Å; V263-F324 HydrophobicContact CB-CE1 3.93Å; V263-F324 HydrophobicContact CB-CG 4.45Å; V263-F324 HydrophobicContact CG1-CB 4.13Å; V263-F324 HydrophobicContact CG1-CD1 3.67Å; V263-F324 HydrophobicContact CG1-CE1 4.27Å; V263-F324 HydrophobicContact CG1-CG 3.96Å; V263-F324 HydrophobicContact CG2-CD1 4.03Å; V263-F324 HydrophobicContact CG2-CE1 3.78Å; V263-F324 HydrophobicContact CG2-CZ 4.44Å; V304-F324 HydrophobicContact CG1-CZ 4.27Å; Y305-F324 VanDerWaalsContact O-CE2 3.24Å; Y305-F324 WeakPolarHBondContact O-CE2 3.3Å; P306-F324 WeakPolarHBondContact O-CD2 2.99Å; D307-F324 WeakPolarHBondContact O-CB 3.43Å; D307-F324 PolarHBondContact O-N 3.33Å; R308-F324 VanDerWaalsContact C-CZ 3.49Å; M309-F324 HydrophobicContact CB-CE1 4.46Å; M309-F324 HydrophobicContact CE-CE1 3.86Å; M309-F324 HydrophobicContact CG-CE1 3.71Å; M309-F324 HydrophobicContact CG-CZ 3.62Å; M309-F324 HydrophobicContact SD-CE1 4.4Å
325S81Confident96.3Very high113 Ų11368.1 Ų68.179%0.7938%0.383SS*.  trans-74.20169.453.60000113.3K226K226-S325 PolarHBondContact NZ-O 3.27Å

Retrieved 325 of 325 residues in 139.7 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).