A0A3Q0KF79_SCHMA Loading...

Putative mitotic checkpoint protein bub3

AlphaFold DB , UniProt , Accession A0A3Q0KF79, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 367 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M35.4Very low57.8Low235 Ų235108.2 Ų108.2100%1.15861%0.61SS**  0114.80-135.2176.8-14200106.1
2A36.3Very low61.1Low88 Ų88107.3 Ų107.373%0.72759%0.594SS**  trans-57.9138.2169.700000108L4A2-L4 PolarHBondContact O-N 3.15Å
3P41.3Very low63.9Low103 Ų10399.1 Ų99.167%0.66955%0.549SS*.  trans-60.1131178.324.3-30.5000108.5T5P3-T5 VanDerWaalsContact C-N 3.32Å; P3-T5 PolarHBondContact O-N 2.98Å
4L39.6Very low66.3Low137 Ų13795.6 Ų95.672%0.71754%0.535SS*.  trans-59.597.7168.9-75.4150.6000107.1A2 T6A2-L4 PolarHBondContact O-N 3.15Å; L4-T6 VanDerWaalsContact C-N 3.25Å; L4-T6 PolarHBondContact O-N 3.45Å; L4-T6 VanDerWaalsContact O-N 3.08Å
5T40.8Very low68.3Low111 Ų11194.2 Ų94.268%0.68153%0.534SS*.  trans-78.884.9166.347.10000107P3 T7P3-T5 VanDerWaalsContact C-N 3.32Å; P3-T5 PolarHBondContact O-N 2.98Å; T5-T7 PolarHBondContact O-N 2.75Å
6T46.8Very low70.1Confident47 Ų4790.1 Ų90.129%0.28851%0.51SS..  trans-57.3115.9154.933.40000106.5L4 V8 E338L4-T6 VanDerWaalsContact C-N 3.25Å; L4-T6 PolarHBondContact O-N 3.45Å; L4-T6 VanDerWaalsContact O-N 3.08Å; T6-V8 PolarHBondContact O-N 3.04Å; T6-E338 PolarHBondContact OG1-OE1 3.22Å
7T48.2Very low71.7Confident143 Ų14385.1 Ų85.188%0.87748%0.482SS*.  trans-6986.2168.949.50000106.8T5T5-T7 PolarHBondContact O-N 2.75Å
8V68.2Low73.1Confident31 Ų3187.1 Ų87.119%0.18850%0.496CS..  trans-98.3132.6175.1-170.20000108T6 R332 S333 A335 E338T6-V8 PolarHBondContact O-N 3.04Å; V8-R332 HydrophobicContact CG1-CG 4.41Å; V8-S333 VanDerWaalsContact CG1-C 3.47Å; V8-S333 WeakPolarHBondContact CG1-O 3.18Å; V8-A335 HydrophobicContact CG2-CB 4.13Å; V8-E338 WeakPolarHBondContact CG2-OE1 3.42Å
9D88.4Confident74.3Confident128 Ų12885.4 Ų85.468%0.68449%0.486SS*.  trans-67.2136.2179.4-62.9-34.7000110.7S333D9-S333 PolarHBondContact O-N 3.31Å
10Q95.1Very high75.5Confident84 Ų8481.5 Ų81.539%0.39347%0.465SS..EExtended strand (participates in β ladder)trans-138.9152.8165.259.8174.160.200110.2Y292 I331 R332Q10-Y292 PolarHBondContact OE1-OH 2.9Å; Q10-Y292 VanDerWaalsContact OE1-OH 3.06Å; Q10-I331 WeakPolarHBondContact CA-O 3.22Å; Q10-I331 WeakPolarHBondContact CB-O 3.25Å; Q10-R332 HydrophobicContact CB-CB 4Å; Q10-R332 HydrophobicContact CB-CG 3.97Å
11Y95.8Very high76.6Confident83 Ų8377.7 Ų77.733%0.32544%0.443SS..EExtended strand (participates in β ladder)trans-136.9154.4173.357.8-80.8000110.4L13 V50 Y330 I331Y11-L13 HydrophobicContact CE2-CD2 4.06Å; Y11-V50 WeakPolarHBondContact OH-CG1 3.23Å; Y11-V50 PolarHBondContact OH-O 3.14Å; Y11-Y330 WeakPolarHBondContact O-CA 3.4Å; Y11-I331 HydrophobicContact CD1-CB 4.42Å; Y11-I331 HydrophobicContact CE1-CB 3.76Å; Y11-I331 HydrophobicContact CE1-CG2 3.9Å; Y11-I331 HydrophobicContact CE2-CB 3.93Å; Y11-I331 HydrophobicContact CE2-CG1 4.03Å; Y11-I331 VanDerWaalsContact CZ-CB 3.49Å; Y11-I331 PolarHBondContact N-O 2.99Å; Y11-I331 PolarHBondContact O-N 3.47Å; Y11-I331 WeakPolarHBondContact OH-CG2 3.36Å
12K96.9Very high79.6Confident97 Ų9767.5 Ų67.542%0.42239%0.394SS..EExtended strand (participates in β ladder)trans-86.4132.8175.3179.8176.6172.2176.10108L16 E326 T328 Y330K12-L16 HydrophobicContact CD-CD1 4.07Å; K12-L16 HydrophobicContact CG-CD1 3.92Å; K12-E326 IonicContact NZ-OE2 3.07Å; K12-T328 HydrophobicContact CD-CG2 4.11Å; K12-Y330 HydrophobicContact CB-CD1 4.35Å; K12-Y330 HydrophobicContact CB-CE1 4.22Å
13L98.1Very high82.6Confident1 Ų164 Ų641%0.00536%0.364CS..PPolyproline II helixtrans-65.6145.2170-63.4-179.5000110.1Y11 L16 L36 Y48 G53 I329 I331Y11-L13 HydrophobicContact CE2-CD2 4.06Å; L13-L16 HydrophobicContact CB-CD2 4.14Å; L13-L16 WeakPolarHBondContact O-CD1 3.43Å; L13-L16 WeakPolarHBondContact O-CG 3.36Å; L13-L36 HydrophobicContact CD1-CD2 3.79Å; L13-Y48 HydrophobicContact CB-CD1 4.25Å; L13-Y48 HydrophobicContact CB-CE1 4.36Å; L13-Y48 HydrophobicContact CD1-CD1 4.03Å; L13-Y48 HydrophobicContact CD1-CD2 3.8Å; L13-Y48 HydrophobicContact CD1-CE1 4.5Å; L13-Y48 HydrophobicContact CD1-CE2 4.26Å; L13-Y48 HydrophobicContact CD1-CG 3.67Å; L13-G53 WeakPolarHBondContact CA-O 3.3Å; L13-I329 HydrophobicContact CD1-CB 3.94Å; L13-I329 HydrophobicContact CD1-CG2 3.59Å; L13-I329 HydrophobicContact CG-CB 4.37Å; L13-I329 HydrophobicContact CG-CG2 4.26Å; L13-I329 PolarHBondContact N-O 3.07Å; L13-I331 HydrophobicContact CD1-CD1 4.34Å; L13-I331 HydrophobicContact CD1-CG1 4.4Å; L13-I331 HydrophobicContact CD2-CD1 4.47Å; L13-I331 HydrophobicContact CD2-CG1 3.72Å; L13-I331 HydrophobicContact CG-CG1 4.09Å
14S96.7Very high85.3Confident51 Ų5159.1 Ų59.136%0.35733%0.332SS..SBendtrans-83.3165172.570.20000111.1L16 Y48 G53 S54S14-L16 PolarHBondContact O-N 2.97Å; S14-Y48 VanDerWaalsContact O-CE1 3.24Å; S14-Y48 WeakPolarHBondContact O-CE1 3.37Å; S14-G53 PolarHBondContact N-O 2.99Å; S14-G53 PolarHBondContact OG-O 3.03Å; S14-S54 WeakPolarHBondContact OG-CA 3.24Å
15S96.7Very high88.1Confident74 Ų7455.6 Ų55.652%0.51731%0.309SS..SBendtrans51.956.2178.2-60.50000113.3R46 Y48 Q55S15-R46 PolarHBondContact O-NH1 3.19Å; S15-Y48 PolarHBondContact O-OH 3.24Å; S15-Q55 PolarHBondContact O-OE1 3.48Å
16L96.9Very high90.9Very high29 Ų2951.2 Ų51.215%0.15228%0.281CS..  trans-74.1159.9-178.8-68.8158.2000111.8K12 L13 S14 T328 I329K12-L16 HydrophobicContact CD-CD1 4.07Å; K12-L16 HydrophobicContact CG-CD1 3.92Å; L13-L16 HydrophobicContact CB-CD2 4.14Å; L13-L16 WeakPolarHBondContact O-CD1 3.43Å; L13-L16 WeakPolarHBondContact O-CG 3.36Å; S14-L16 PolarHBondContact O-N 2.97Å; L16-T328 HydrophobicContact CD1-CG2 4.22Å; L16-I329 HydrophobicContact CD2-CB 3.82Å; L16-I329 HydrophobicContact CD2-CD1 4.15Å; L16-I329 HydrophobicContact CD2-CG1 3.86Å
17P97.3Very high93.2Very high5 Ų550 Ų503%0.03227%0.272CS..  trans-58.3149.7170.3-25.337.8000112.6D19 V21 S40 D42P17-D19 VanDerWaalsContact C-N 3.33Å; P17-V21 HydrophobicContact CG-CG2 4.02Å; P17-S40 VanDerWaalsContact CB-CB 3.47Å; P17-S40 VanDerWaalsContact CB-OG 3.29Å; P17-S40 WeakPolarHBondContact CB-OG 3.13Å; P17-D42 WeakPolarHBondContact CA-OD2 3.48Å; P17-D42 WeakPolarHBondContact CB-OD2 3.21Å
18T97.1Very high95.4Very high120 Ų12045.6 Ų45.674%0.73625%0.246SC*.SBendtrans-87.8-4.5-17954.70000113.5D42T18-D42 PolarHBondContact N-OD2 3.18Å; T18-D42 WeakPolarHBondContact OG1-CB 3.46Å
19D97Very high96.5Very high56 Ų5645.4 Ų45.430%0.29925%0.25SS..SBendtrans-141.7172175.8-159.8-12.6000108.9P17 V21 S40 W41 D42 P327P17-D19 VanDerWaalsContact C-N 3.33Å; D19-V21 PolarHBondContact O-N 3.39Å; D19-S40 PolarHBondContact O-OG 2.86Å; D19-W41 HydrophobicContact CB-CB 3.99Å; D19-D42 HydrophobicContact CB-CB 3.87Å; D19-P327 VanDerWaalsContact O-CG 3.31Å; D19-P327 WeakPolarHBondContact O-CG 3.34Å
20G97.7Very high96.3Very high6 Ų646.3 Ų46.36%0.06225%0.248CC..  trans-51.1131.1-167.700000114.1T22 S40 W41G20-T22 PolarHBondContact O-N 2.94Å; G20-S40 WeakPolarHBondContact O-CA 3.5Å; G20-S40 PolarHBondContact O-OG 2.83Å; G20-S40 VanDerWaalsContact O-OG 3.11Å; G20-W41 PolarHBondContact O-N 2.67Å
21V98.7Very high95.7Very high3 Ų346 Ų462%0.01826%0.26CS..EExtended strand (participates in β ladder)trans-72.2126.1174.4-178.40000109P17 D19 V24 A38 S297 A311 S313 P327 I329P17-V21 HydrophobicContact CG-CG2 4.02Å; D19-V21 PolarHBondContact O-N 3.39Å; V21-V24 HydrophobicContact CG1-CG1 3.8Å; V21-A38 HydrophobicContact CG1-CB 4.41Å; V21-S297 WeakPolarHBondContact O-CB 3.4Å; V21-S297 PolarHBondContact O-OG 3.25Å; V21-A311 HydrophobicContact CB-CB 3.96Å; V21-A311 HydrophobicContact CG1-CB 3.7Å; V21-S313 PolarHBondContact N-OG 2.93Å; V21-P327 HydrophobicContact CG2-CB 4.22Å; V21-I329 HydrophobicContact CG1-CD1 4.2Å; V21-I329 HydrophobicContact CG1-CG1 4.39Å; V21-I329 HydrophobicContact CG2-CD1 4.02Å; V21-I329 HydrophobicContact CG2-CG1 3.9Å
22T98.7Very high94.8Very high21 Ų2146.5 Ų46.513%0.12928%0.281CS..EExtended strand (participates in β ladder)trans-92.6-40.3-177.952.40000113G20 S39 W41 V65 L66G20-T22 PolarHBondContact O-N 2.94Å; T22-S39 PolarHBondContact N-O 2.97Å; T22-S39 WeakPolarHBondContact OG1-CB 3.45Å; T22-S39 PolarHBondContact OG1-O 2.7Å; T22-S39 VanDerWaalsContact OG1-O 3.12Å; T22-S39 PolarHBondContact OG1-OG 3.48Å; T22-W41 HydrophobicContact CG2-CG 4.17Å; T22-W41 VanDerWaalsContact CG2-NE1 3.32Å; T22-V65 WeakPolarHBondContact CB-O 3.34Å; T22-V65 VanDerWaalsContact CG2-O 3.3Å; T22-V65 WeakPolarHBondContact CG2-O 3.48Å; T22-V65 PolarHBondContact OG1-O 3.38Å; T22-L66 WeakPolarHBondContact CB-O 3.47Å
23T98.7Very high93.9Very high15 Ų1545.3 Ų45.39%0.09228%0.283CS..EExtended strand (participates in β ladder)trans-150142.9178.5-710000110.3R25 A38 S39 D67 T68T23-R25 HydrophobicContact CG2-CG 3.83Å; T23-A38 CarbonylContact O-C 3.6Å; T23-A38 VanDerWaalsContact O-CA 3.24Å; T23-A38 WeakPolarHBondContact O-CA 3.4Å; T23-S39 PolarHBondContact N-OG 2.72Å; T23-S39 PolarHBondContact O-N 3.33Å; T23-D67 WeakPolarHBondContact CG2-OD1 3.44Å; T23-D67 PolarHBondContact OG1-OD1 2.73Å; T23-T68 HydrophobicContact CG2-CG2 4.23Å
24V98.8Very high93.5Very high0 Ų046.4 Ų46.40%029%0.289CS..EExtended strand (participates in β ladder)trans-121.9137.4165.5-64.10000110V21 L36 V37 A38 S298 A300 A309 A311 I329V21-V24 HydrophobicContact CG1-CG1 3.8Å; V24-L36 HydrophobicContact CB-CD1 4.32Å; V24-L36 HydrophobicContact CB-CD2 4.23Å; V24-L36 HydrophobicContact CB-CG 4.49Å; V24-L36 HydrophobicContact CG1-CD2 4.27Å; V24-V37 CarbonylContact C-O 3.59Å; V24-V37 VanDerWaalsContact CA-O 3.29Å; V24-V37 WeakPolarHBondContact CA-O 3.5Å; V24-A38 HydrophobicContact CG1-CB 3.95Å; V24-S298 WeakPolarHBondContact CG2-OG 3.25Å; V24-S298 PolarHBondContact N-OG 3.23Å; V24-A300 HydrophobicContact CG2-CB 4.38Å; V24-A300 WeakPolarHBondContact O-CB 3.48Å; V24-A309 HydrophobicContact CG2-CB 4Å; V24-A311 HydrophobicContact CG1-CB 4.01Å; V24-A311 HydrophobicContact CG2-CB 4.43Å; V24-I329 HydrophobicContact CG1-CD1 3.99Å; V24-I329 HydrophobicContact CG1-CG1 4.3Å; V24-I329 HydrophobicContact CG1-CG2 4.24Å
25R98.4Very high93.5Very high62 Ų6245 Ų4523%0.23428%0.276CS..EExtended strand (participates in β ladder)trans-139.6139.3175.1-60.3-67.8-173.6151.11.3110.2T23 L36 V37 T68T23-R25 HydrophobicContact CG2-CG 3.83Å; R25-L36 CarbonylContact O-C 3.52Å; R25-L36 WeakPolarHBondContact O-CA 3.46Å; R25-L36 WeakPolarHBondContact O-CD1 3.22Å; R25-V37 HydrophobicContact CB-CG1 3.85Å; R25-V37 PolarHBondContact N-O 3.05Å; R25-V37 PolarHBondContact O-N 2.73Å; R25-T68 WeakPolarHBondContact CG-O 3.25Å
26F98Very high93.5Very high20 Ų2041.4 Ų41.49%0.08825%0.251CS..EExtended strand (participates in β ladder)trans-76.8145.9168-77.3-74.3000110.3Q34 L36 V50 F70 A300 F301 S302 L307 A309 I331F26-Q34 HydrophobicContact CD1-CG 3.81Å; F26-Q34 HydrophobicContact CE1-CG 4.28Å; F26-L36 HydrophobicContact CD1-CB 4.5Å; F26-L36 HydrophobicContact CD1-CD1 3.74Å; F26-L36 HydrophobicContact CD2-CD1 4.06Å; F26-L36 HydrophobicContact CE1-CD1 3.85Å; F26-L36 HydrophobicContact CE2-CD1 4.18Å; F26-L36 HydrophobicContact CG-CD1 3.87Å; F26-L36 HydrophobicContact CZ-CD1 4.08Å; F26-V50 HydrophobicContact CD1-CG2 4.23Å; F26-V50 HydrophobicContact CE1-CG1 4.32Å; F26-V50 HydrophobicContact CE1-CG2 3.86Å; F26-F70 WeakPolarHBondContact O-CD2 3.47Å; F26-A300 HydrophobicContact CD2-CB 4.01Å; F26-A300 HydrophobicContact CE2-CB 4.44Å; F26-A300 VanDerWaalsContact CE2-O 3.27Å; F26-A300 WeakPolarHBondContact CE2-O 3.33Å; F26-F301 WeakPolarHBondContact CD2-O 3.29Å; F26-S302 VanDerWaalsContact CD2-N 3.27Å; F26-L307 HydrophobicContact CE1-CB 4.4Å; F26-L307 HydrophobicContact CE1-CD1 4.32Å; F26-L307 HydrophobicContact CE2-CB 4.43Å; F26-L307 HydrophobicContact CZ-CB 3.81Å; F26-L307 HydrophobicContact CZ-CD1 4.49Å; F26-A309 HydrophobicContact CD2-CB 4.39Å; F26-A309 HydrophobicContact CE2-CB 3.57Å; F26-A309 HydrophobicContact CZ-CB 3.73Å; F26-I331 HydrophobicContact CE1-CD1 4.37Å; F26-I331 HydrophobicContact CZ-CD1 4.18Å
27Q96.6Very high93.6Very high21 Ų2140 Ų4010%0.09824%0.244CC..PPolyproline II helixtrans-56.9137.7167.7-175.1-165.115.100110.1P33 Q34 F35 F70 T73Q27-P33 PolarHBondContact OE1-O 3.41Å; Q27-Q34 PolarHBondContact O-NE2 3.02Å; Q27-F35 HydrophobicContact CB-CB 4.13Å; Q27-F35 WeakPolarHBondContact CB-O 3.5Å; Q27-F35 PolarHBondContact N-O 2.93Å; Q27-F35 VanDerWaalsContact OE1-N 3.15Å; Q27-F70 VanDerWaalsContact CA-CD2 3.46Å; Q27-F70 VanDerWaalsContact CA-CE2 3.47Å; Q27-F70 HydrophobicContact CB-CD1 4.44Å; Q27-F70 HydrophobicContact CB-CD2 4.27Å; Q27-F70 HydrophobicContact CB-CE1 4.12Å; Q27-F70 HydrophobicContact CB-CE2 3.91Å; Q27-F70 HydrophobicContact CB-CZ 3.84Å; Q27-F70 HydrophobicContact CG-CD1 4.29Å; Q27-F70 HydrophobicContact CG-CE1 4.14Å; Q27-F70 HydrophobicContact CG-CZ 4.37Å; Q27-F70 VanDerWaalsContact N-CE2 3.29Å; Q27-T73 PolarHBondContact NE2-O 2.92Å
28P93.9Very high93.7Very high50 Ų5039.8 Ų39.833%0.32524%0.242SC..SBendtrans-65149.5174.328.2-35.3000110.8F70P28-F70 VanDerWaalsContact CD-CB 3.46Å; P28-F70 HydrophobicContact CG-CB 4.26Å
29G90.6Very high93.8Very high28 Ų2834.1 Ų34.129%0.28921%0.207SC..SBendtrans110.2162.8-174.700000112.8E303G29-E303 WeakPolarHBondContact CA-OE2 3.39Å; G29-E303 PolarHBondContact N-OE2 2.85Å
30K85.6Confident93.9Very high146 Ų14631.4 Ų31.464%0.63519%0.193SC*.SBendtrans-113.1-2.4178.2-58.5-179.8-177.5178.80113E303 D304K30-E303 HydrophobicContact CG-CB 4.41Å; K30-E303 HydrophobicContact CG-CG 4.37Å; K30-D304 HydrophobicContact CG-CB 4.31Å
31A80.5Confident93.9Very high77 Ų7736.2 Ų36.264%0.63621%0.209SC*.SBendtrans-88141.3-177.500000109.9
32A77.5Confident93.9Very high95 Ų9537.3 Ų37.379%0.78522%0.215SC*.SBendtrans-73.4150.116800000110.7
33P78Confident93.9Very high71 Ų7137.8 Ų37.846%0.46122%0.219SC..SBendcis-74.1148.9-2.131.7-35.6000112.6Q27 F35Q27-P33 PolarHBondContact OE1-O 3.41Å; P33-F35 HydrophobicContact CB-CE1 4.36Å; P33-F35 HydrophobicContact CB-CE2 4.41Å; P33-F35 HydrophobicContact CB-CZ 3.88Å; P33-F35 HydrophobicContact CG-CE2 3.88Å; P33-F35 HydrophobicContact CG-CZ 3.57Å
34Q89.4Confident93.9Very high25 Ų2537.6 Ų37.612%0.11722%0.218CC..PPolyproline II helixtrans-98.2124.9175.3-173.967.639.700109.3F26 Q27 V50F26-Q34 HydrophobicContact CD1-CG 3.81Å; F26-Q34 HydrophobicContact CE1-CG 4.28Å; Q27-Q34 PolarHBondContact O-NE2 3.02Å; Q34-V50 HydrophobicContact CB-CB 4.28Å; Q34-V50 HydrophobicContact CB-CG2 4.4Å; Q34-V50 HydrophobicContact CG-CB 4.46Å; Q34-V50 HydrophobicContact CG-CG2 4.15Å; Q34-V50 VanDerWaalsContact O-CB 3.22Å; Q34-V50 WeakPolarHBondContact O-CB 3.1Å; Q34-V50 WeakPolarHBondContact O-CG2 3.35Å; Q34-V50 PolarHBondContact O-N 3.18Å
35F96.8Very high93.9Very high20 Ų2037.6 Ų37.69%0.08822%0.218CC..EExtended strand (participates in β ladder)trans-100.5154.5170.9-57.3-63.2000112.1Q27 P33 I47 Y48 D49 F70Q27-F35 HydrophobicContact CB-CB 4.13Å; Q27-F35 WeakPolarHBondContact CB-O 3.5Å; Q27-F35 PolarHBondContact N-O 2.93Å; Q27-F35 VanDerWaalsContact OE1-N 3.15Å; P33-F35 HydrophobicContact CB-CE1 4.36Å; P33-F35 HydrophobicContact CB-CE2 4.41Å; P33-F35 HydrophobicContact CB-CZ 3.88Å; P33-F35 HydrophobicContact CG-CE2 3.88Å; P33-F35 HydrophobicContact CG-CZ 3.57Å; F35-I47 HydrophobicContact CB-CG2 4.13Å; F35-I47 HydrophobicContact CG-CG2 4.46Å; F35-Y48 VanDerWaalsContact CA-O 3.27Å; F35-Y48 WeakPolarHBondContact CA-O 3.41Å; F35-Y48 WeakPolarHBondContact CD1-O 3.08Å; F35-D49 HydrophobicContact CD1-CB 4.26Å; F35-D49 HydrophobicContact CE1-CB 4.06Å; F35-F70 HydrophobicContact CB-CZ 4.28Å
36L98.3Very high93.9Very high0 Ų036 Ų360%021%0.212CC..EExtended strand (participates in β ladder)trans-122.7131.7169.5-17489.7000108.5L13 V24 R25 F26 I47 Y48 V50 A309 I329 I331L13-L36 HydrophobicContact CD1-CD2 3.79Å; V24-L36 HydrophobicContact CB-CD1 4.32Å; V24-L36 HydrophobicContact CB-CD2 4.23Å; V24-L36 HydrophobicContact CB-CG 4.49Å; V24-L36 HydrophobicContact CG1-CD2 4.27Å; R25-L36 CarbonylContact O-C 3.52Å; R25-L36 WeakPolarHBondContact O-CA 3.46Å; R25-L36 WeakPolarHBondContact O-CD1 3.22Å; F26-L36 HydrophobicContact CD1-CB 4.5Å; F26-L36 HydrophobicContact CD1-CD1 3.74Å; F26-L36 HydrophobicContact CD2-CD1 4.06Å; F26-L36 HydrophobicContact CE1-CD1 3.85Å; F26-L36 HydrophobicContact CE2-CD1 4.18Å; F26-L36 HydrophobicContact CG-CD1 3.87Å; F26-L36 HydrophobicContact CZ-CD1 4.08Å; L36-I47 CarbonylContact O-C 3.57Å; L36-I47 WeakPolarHBondContact O-CA 3.37Å; L36-Y48 HydrophobicContact CD2-CD2 4.49Å; L36-Y48 PolarHBondContact N-O 2.85Å; L36-Y48 PolarHBondContact O-N 3.28Å; L36-V50 HydrophobicContact CB-CG2 3.88Å; L36-A309 HydrophobicContact CD1-CB 3.61Å; L36-A309 HydrophobicContact CD2-CB 4.31Å; L36-I329 HydrophobicContact CD2-CG2 3.9Å; L36-I331 HydrophobicContact CD2-CD1 4.11Å
37V98.6Very high93.9Very high0 Ų035.1 Ų35.10%021%0.208CC..EExtended strand (participates in β ladder)trans-98.9141167.866.60000109.9V24 R25 V45 R46 I47 T68 F70 V76V24-V37 CarbonylContact C-O 3.59Å; V24-V37 VanDerWaalsContact CA-O 3.29Å; V24-V37 WeakPolarHBondContact CA-O 3.5Å; R25-V37 HydrophobicContact CB-CG1 3.85Å; R25-V37 PolarHBondContact N-O 3.05Å; R25-V37 PolarHBondContact O-N 2.73Å; V37-V45 HydrophobicContact CG2-CG1 3.46Å; V37-V45 VanDerWaalsContact CG2-CG1 3.46Å; V37-R46 CarbonylContact C-O 3.58Å; V37-R46 WeakPolarHBondContact CA-O 3.46Å; V37-I47 HydrophobicContact CG2-CG1 4.26Å; V37-T68 HydrophobicContact CG1-CG2 3.94Å; V37-T68 HydrophobicContact CG2-CG2 3.93Å; V37-F70 HydrophobicContact CB-CD2 4.33Å; V37-F70 HydrophobicContact CB-CE2 3.62Å; V37-F70 HydrophobicContact CB-CZ 3.84Å; V37-F70 HydrophobicContact CG1-CD2 3.67Å; V37-F70 HydrophobicContact CG1-CE2 3.38Å; V37-F70 HydrophobicContact CG1-CZ 4.11Å; V37-V76 HydrophobicContact CG2-CG1 3.73Å; V37-V76 HydrophobicContact CG2-CG2 4.31Å
38A98.8Very high94Very high0 Ų034.1 Ų34.10%020%0.203CC..EExtended strand (participates in β ladder)trans-131.4133.6171.800000111.1V21 T23 V24 V45 R46 Y48 I329V21-A38 HydrophobicContact CG1-CB 4.41Å; T23-A38 CarbonylContact O-C 3.6Å; T23-A38 VanDerWaalsContact O-CA 3.24Å; T23-A38 WeakPolarHBondContact O-CA 3.4Å; V24-A38 HydrophobicContact CG1-CB 3.95Å; A38-V45 CarbonylContact O-C 3.56Å; A38-V45 WeakPolarHBondContact O-CA 3.26Å; A38-R46 PolarHBondContact N-O 3.24Å; A38-R46 PolarHBondContact O-N 2.97Å; A38-Y48 HydrophobicContact CB-CE2 3.93Å; A38-I329 HydrophobicContact CB-CD1 3.59Å
39S98.8Very high94.1Very high0 Ų033.5 Ų33.50%020%0.197CC..EExtended strand (participates in β ladder)trans-103.9154.8168.652.90000110.8T22 T23 T68T22-S39 PolarHBondContact N-O 2.97Å; T22-S39 WeakPolarHBondContact OG1-CB 3.45Å; T22-S39 PolarHBondContact OG1-O 2.7Å; T22-S39 VanDerWaalsContact OG1-O 3.12Å; T22-S39 PolarHBondContact OG1-OG 3.48Å; T23-S39 PolarHBondContact N-OG 2.72Å; T23-S39 PolarHBondContact O-N 3.33Å; S39-T68 WeakPolarHBondContact OG-CG2 3.41Å
40S98.8Very high94.4Very high0 Ų032.4 Ų32.40%019%0.185CC..EExtended strand (participates in β ladder)trans-148.6160.1-176.5169.40000113.5P17 D19 G20 D42 C43 T44 V65P17-S40 VanDerWaalsContact CB-CB 3.47Å; P17-S40 VanDerWaalsContact CB-OG 3.29Å; P17-S40 WeakPolarHBondContact CB-OG 3.13Å; D19-S40 PolarHBondContact O-OG 2.86Å; G20-S40 WeakPolarHBondContact O-CA 3.5Å; G20-S40 PolarHBondContact O-OG 2.83Å; G20-S40 VanDerWaalsContact O-OG 3.11Å; S40-D42 VanDerWaalsContact CB-OD1 3.25Å; S40-D42 WeakPolarHBondContact CB-OD1 3.35Å; S40-D42 PolarHBondContact O-N 3.48Å; S40-D42 PolarHBondContact OG-N 3.13Å; S40-D42 PolarHBondContact OG-OD1 3.03Å; S40-C43 PolarHBondContact O-N 3.32Å; S40-T44 PolarHBondContact N-O 3.05Å; S40-V65 PolarHBondContact O-N 2.97Å
41W98.5Very high94.8Very high106 Ų10629.8 Ų29.840%0.40219%0.19SC..THydrogen-bonded Turntrans-62.2-16.2166.8-74.692.8000113.9D19 G20 T22 C43 P64 L66 L81D19-W41 HydrophobicContact CB-CB 3.99Å; G20-W41 PolarHBondContact O-N 2.67Å; T22-W41 HydrophobicContact CG2-CG 4.17Å; T22-W41 VanDerWaalsContact CG2-NE1 3.32Å; W41-C43 PolarHBondContact O-N 3.33Å; W41-P64 HydrophobicContact CD2-CB 4.04Å; W41-P64 HydrophobicContact CE3-CB 3.42Å; W41-P64 VanDerWaalsContact CE3-CB 3.42Å; W41-P64 HydrophobicContact CE3-CG 3.54Å; W41-P64 HydrophobicContact CZ3-CB 3.87Å; W41-P64 HydrophobicContact CZ3-CG 3.98Å; W41-L66 HydrophobicContact CH2-CD2 3.81Å; W41-L66 HydrophobicContact CZ2-CD2 3.65Å; W41-L66 HydrophobicContact CZ3-CD2 4.35Å; W41-L81 HydrophobicContact CZ3-CD2 4.35Å
42D98.4Very high95.4Very high26 Ų2629.5 Ų29.514%0.13918%0.184CC..THydrogen-bonded Turntrans-74.210.6174.178.6-7.3000113.5P17 T18 D19 S40 T44 R46P17-D42 WeakPolarHBondContact CA-OD2 3.48Å; P17-D42 WeakPolarHBondContact CB-OD2 3.21Å; T18-D42 PolarHBondContact N-OD2 3.18Å; T18-D42 WeakPolarHBondContact OG1-CB 3.46Å; D19-D42 HydrophobicContact CB-CB 3.87Å; S40-D42 VanDerWaalsContact CB-OD1 3.25Å; S40-D42 WeakPolarHBondContact CB-OD1 3.35Å; S40-D42 PolarHBondContact O-N 3.48Å; S40-D42 PolarHBondContact OG-N 3.13Å; S40-D42 PolarHBondContact OG-OD1 3.03Å; D42-T44 VanDerWaalsContact CG-OG1 3.22Å; D42-T44 PolarHBondContact O-N 3.5Å; D42-T44 WeakPolarHBondContact OD1-CA 3.1Å; D42-T44 VanDerWaalsContact OD1-CB 3.22Å; D42-T44 WeakPolarHBondContact OD1-CB 3.28Å; D42-T44 WeakPolarHBondContact OD1-CG2 3.08Å; D42-T44 PolarHBondContact OD1-N 3.38Å; D42-T44 PolarHBondContact OD1-OG1 3.02Å; D42-T44 PolarHBondContact OD2-OG1 3.13Å; D42-R46 IonicContact OD2-CZ 2.74Å; D42-R46 IonicContact OD2-NE 3.32Å; D42-R46 IonicContact OD2-NH2 3.8Å; D42-R46 PolarHBondContact OD2-NH2 2.72Å
43C98.7Very high96.3Very high31 Ų3125.3 Ų25.321%0.20915%0.15CC..SBendtrans67.68-177.4-48.50000114.3S40 W41 Q60 H61 P64S40-C43 PolarHBondContact O-N 3.32Å; W41-C43 PolarHBondContact O-N 3.33Å; C43-Q60 WeakPolarHBondContact O-CA 3.38Å; C43-H61 WeakPolarHBondContact CB-O 3.28Å; C43-H61 PolarHBondContact O-N 2.72Å; C43-P64 VanDerWaalsContact SG-N 3.39Å
44T98.6Very high97.1Very high12 Ų1224.3 Ų24.37%0.07414%0.144CC..EExtended strand (participates in β ladder)trans-100.9151.9-18074.80000113.3S40 D42 R46 F58 Y59S40-T44 PolarHBondContact N-O 3.05Å; D42-T44 VanDerWaalsContact CG-OG1 3.22Å; D42-T44 PolarHBondContact O-N 3.5Å; D42-T44 WeakPolarHBondContact OD1-CA 3.1Å; D42-T44 VanDerWaalsContact OD1-CB 3.22Å; D42-T44 WeakPolarHBondContact OD1-CB 3.28Å; D42-T44 WeakPolarHBondContact OD1-CG2 3.08Å; D42-T44 PolarHBondContact OD1-N 3.38Å; D42-T44 PolarHBondContact OD1-OG1 3.02Å; D42-T44 PolarHBondContact OD2-OG1 3.13Å; T44-R46 PolarHBondContact OG1-NE 3.35Å; T44-F58 HydrophobicContact CG2-CD2 4.37Å; T44-Y59 WeakPolarHBondContact CA-O 3.36Å
45V98.8Very high97.5Very high0 Ų025.6 Ų25.60%015%0.15CC..EExtended strand (participates in β ladder)trans-117.5123161.2-175.90000107.6V37 A38 F58 Y59 V65 V76V37-V45 HydrophobicContact CG2-CG1 3.46Å; V37-V45 VanDerWaalsContact CG2-CG1 3.46Å; A38-V45 CarbonylContact O-C 3.56Å; A38-V45 WeakPolarHBondContact O-CA 3.26Å; V45-F58 CarbonylContact O-C 3.59Å; V45-F58 WeakPolarHBondContact O-CA 3.47Å; V45-F58 WeakPolarHBondContact O-CB 3.29Å; V45-Y59 HydrophobicContact CB-CD1 4.11Å; V45-Y59 HydrophobicContact CB-CD2 4.37Å; V45-Y59 HydrophobicContact CB-CE1 3.58Å; V45-Y59 HydrophobicContact CB-CE2 3.87Å; V45-Y59 HydrophobicContact CB-CG 4.48Å; V45-Y59 VanDerWaalsContact CB-CZ 3.45Å; V45-Y59 HydrophobicContact CG1-CE1 3.64Å; V45-Y59 HydrophobicContact CG2-CE1 4.37Å; V45-Y59 HydrophobicContact CG2-CE2 3.83Å; V45-Y59 PolarHBondContact N-O 3.08Å; V45-Y59 PolarHBondContact O-N 2.88Å; V45-V65 HydrophobicContact CG2-CB 4.24Å; V45-V65 HydrophobicContact CG2-CG1 3.78Å; V45-V65 HydrophobicContact CG2-CG2 3.95Å; V45-V76 HydrophobicContact CG1-CG1 4.21Å
46R98.7Very high97.5Very high29 Ų2930.3 Ų30.311%0.10917%0.168CC..EExtended strand (participates in β ladder)trans-115.2139.6-175.7-62.5176.3-171.1-115.26.9109.9S15 V37 A38 D42 T44 Y48 F58S15-R46 PolarHBondContact O-NH1 3.19Å; V37-R46 CarbonylContact C-O 3.58Å; V37-R46 WeakPolarHBondContact CA-O 3.46Å; A38-R46 PolarHBondContact N-O 3.24Å; A38-R46 PolarHBondContact O-N 2.97Å; D42-R46 IonicContact OD2-CZ 2.74Å; D42-R46 IonicContact OD2-NE 3.32Å; D42-R46 IonicContact OD2-NH2 3.8Å; D42-R46 PolarHBondContact OD2-NH2 2.72Å; T44-R46 PolarHBondContact OG1-NE 3.35Å; R46-Y48 HydrophobicContact CB-CD2 4.38Å; R46-Y48 HydrophobicContact CB-CE2 3.58Å; R46-Y48 WeakPolarHBondContact CD-OH 3.17Å; R46-F58 HydrophobicContact CB-CB 4.48Å; R46-F58 HydrophobicContact CG-CB 3.9Å
47I98.5Very high97.5Very high1 Ų132 Ų321%0.00518%0.176CC..EExtended strand (participates in β ladder)trans-116.9121176.1-60.5152.3000107.3F35 L36 V37 R56 L57 V76 F88F35-I47 HydrophobicContact CB-CG2 4.13Å; F35-I47 HydrophobicContact CG-CG2 4.46Å; L36-I47 CarbonylContact O-C 3.57Å; L36-I47 WeakPolarHBondContact O-CA 3.37Å; V37-I47 HydrophobicContact CG2-CG1 4.26Å; I47-R56 PolarHBondContact O-N 2.74Å; I47-L57 HydrophobicContact CB-CB 4.28Å; I47-L57 HydrophobicContact CD1-CB 4.11Å; I47-L57 HydrophobicContact CD1-CD1 4.36Å; I47-L57 PolarHBondContact N-O 3.48Å; I47-L57 PolarHBondContact O-N 2.9Å; I47-V76 HydrophobicContact CD1-CG2 4.15Å; I47-V76 HydrophobicContact CG1-CG2 4.36Å; I47-F88 HydrophobicContact CD1-CD1 3.68Å; I47-F88 HydrophobicContact CD1-CE1 3.5Å
48Y98.4Very high97.4Very high0 Ų036.8 Ų36.80%020%0.198CC..EExtended strand (participates in β ladder)trans-107139.9-176.9-61.3-83.9000110.6L13 S14 S15 F35 L36 A38 R46 S54 Q55 I329L13-Y48 HydrophobicContact CB-CD1 4.25Å; L13-Y48 HydrophobicContact CB-CE1 4.36Å; L13-Y48 HydrophobicContact CD1-CD1 4.03Å; L13-Y48 HydrophobicContact CD1-CD2 3.8Å; L13-Y48 HydrophobicContact CD1-CE1 4.5Å; L13-Y48 HydrophobicContact CD1-CE2 4.26Å; L13-Y48 HydrophobicContact CD1-CG 3.67Å; S14-Y48 VanDerWaalsContact O-CE1 3.24Å; S14-Y48 WeakPolarHBondContact O-CE1 3.37Å; S15-Y48 PolarHBondContact O-OH 3.24Å; F35-Y48 VanDerWaalsContact CA-O 3.27Å; F35-Y48 WeakPolarHBondContact CA-O 3.41Å; F35-Y48 WeakPolarHBondContact CD1-O 3.08Å; L36-Y48 HydrophobicContact CD2-CD2 4.49Å; L36-Y48 PolarHBondContact N-O 2.85Å; L36-Y48 PolarHBondContact O-N 3.28Å; A38-Y48 HydrophobicContact CB-CE2 3.93Å; R46-Y48 HydrophobicContact CB-CD2 4.38Å; R46-Y48 HydrophobicContact CB-CE2 3.58Å; R46-Y48 WeakPolarHBondContact CD-OH 3.17Å; Y48-S54 WeakPolarHBondContact CA-O 3.38Å; Y48-Q55 HydrophobicContact CD1-CB 3.94Å; Y48-Q55 HydrophobicContact CE1-CB 3.76Å; Y48-Q55 HydrophobicContact CE1-CG 4.26Å; Y48-I329 HydrophobicContact CE2-CD1 4.15Å
49D96.6Very high97.4Very high37 Ų3737.2 Ų37.220%0.19820%0.199CC..EExtended strand (participates in β ladder)trans-79116.1160.9179.8-61.1000108F35 A51 S52 G53 S54F35-D49 HydrophobicContact CD1-CB 4.26Å; F35-D49 HydrophobicContact CE1-CB 4.06Å; D49-A51 PolarHBondContact OD1-N 3.15Å; D49-S52 WeakPolarHBondContact CB-OG 3.22Å; D49-S52 PolarHBondContact OD1-N 2.93Å; D49-S52 PolarHBondContact OD1-OG 3.24Å; D49-G53 WeakPolarHBondContact O-CA 3.33Å; D49-G53 PolarHBondContact O-N 2.93Å; D49-S54 PolarHBondContact N-O 3.21Å; D49-S54 PolarHBondContact O-N 3.11Å
50V96.2Very high97.4Very high4 Ų443.3 Ų43.32%0.02423%0.228CC..THydrogen-bonded Turntrans-67.1-43.8-174.2175.90000109.9Y11 F26 Q34 L36 S52 G53 L307 I331Y11-V50 WeakPolarHBondContact OH-CG1 3.23Å; Y11-V50 PolarHBondContact OH-O 3.14Å; F26-V50 HydrophobicContact CD1-CG2 4.23Å; F26-V50 HydrophobicContact CE1-CG1 4.32Å; F26-V50 HydrophobicContact CE1-CG2 3.86Å; Q34-V50 HydrophobicContact CB-CB 4.28Å; Q34-V50 HydrophobicContact CB-CG2 4.4Å; Q34-V50 HydrophobicContact CG-CB 4.46Å; Q34-V50 HydrophobicContact CG-CG2 4.15Å; Q34-V50 VanDerWaalsContact O-CB 3.22Å; Q34-V50 WeakPolarHBondContact O-CB 3.1Å; Q34-V50 WeakPolarHBondContact O-CG2 3.35Å; Q34-V50 PolarHBondContact O-N 3.18Å; L36-V50 HydrophobicContact CB-CG2 3.88Å; V50-S52 PolarHBondContact O-N 3Å; V50-G53 PolarHBondContact O-N 3.05Å; V50-G53 VanDerWaalsContact O-N 3.16Å; V50-L307 HydrophobicContact CG1-CD1 3.7Å; V50-I331 HydrophobicContact CG1-CG1 4.27Å; V50-I331 HydrophobicContact CG1-CG2 3.88Å
51A93.3Very high97.4Very high91 Ų9143.8 Ų43.875%0.75223%0.23SC*.THydrogen-bonded Turntrans-62.3-41.1-175.200000113D49D49-A51 PolarHBondContact OD1-N 3.15Å
52S94.4Very high97.3Very high72 Ų7243 Ų4350%0.50324%0.24SC..THydrogen-bonded Turntrans-87-11.7177.364.20000114D49 V50 S54D49-S52 WeakPolarHBondContact CB-OG 3.22Å; D49-S52 PolarHBondContact OD1-N 2.93Å; D49-S52 PolarHBondContact OD1-OG 3.24Å; V50-S52 PolarHBondContact O-N 3Å; S52-S54 PolarHBondContact O-N 2.74Å; S52-S54 PolarHBondContact O-OG 2.82Å; S52-S54 PolarHBondContact OG-N 2.97Å
53G95.6Very high97.4Very high6 Ų643.3 Ų43.36%0.06224%0.243CC..THydrogen-bonded Turntrans63.818.2-175.100000114.4L13 S14 D49 V50L13-G53 WeakPolarHBondContact CA-O 3.3Å; S14-G53 PolarHBondContact N-O 2.99Å; S14-G53 PolarHBondContact OG-O 3.03Å; D49-G53 WeakPolarHBondContact O-CA 3.33Å; D49-G53 PolarHBondContact O-N 2.93Å; V50-G53 PolarHBondContact O-N 3.05Å; V50-G53 VanDerWaalsContact O-N 3.16Å
54S96.2Very high97.4Very high50 Ų5042.9 Ų42.935%0.3524%0.24SC..EExtended strand (participates in β ladder)trans-113.2149-171.2-630000113S14 Y48 D49 S52 R56S14-S54 WeakPolarHBondContact OG-CA 3.24Å; Y48-S54 WeakPolarHBondContact CA-O 3.38Å; D49-S54 PolarHBondContact N-O 3.21Å; D49-S54 PolarHBondContact O-N 3.11Å; S52-S54 PolarHBondContact O-N 2.74Å; S52-S54 PolarHBondContact O-OG 2.82Å; S52-S54 PolarHBondContact OG-N 2.97Å; S54-R56 PolarHBondContact O-N 3.22Å
55Q97.6Very high97.4Very high52 Ų5242.3 Ų42.324%0.24324%0.237CC..EExtended strand (participates in β ladder)trans-67.7126.2173.3-176.4-173.5-78.600109.9S15 Y48S15-Q55 PolarHBondContact O-OE1 3.48Å; Y48-Q55 HydrophobicContact CD1-CB 3.94Å; Y48-Q55 HydrophobicContact CE1-CB 3.76Å; Y48-Q55 HydrophobicContact CE1-CG 4.26Å
56R96.4Very high97.4Very high120 Ų12043.2 Ų43.245%0.45324%0.241SC..EExtended strand (participates in β ladder)trans-95.3-49.1177.5-171.3-173.1167.6-165.7-6111.8I47 S54I47-R56 PolarHBondContact O-N 2.74Å; S54-R56 PolarHBondContact O-N 3.22Å
57L97.4Very high97.4Very high34 Ų3442.1 Ų42.118%0.17824%0.238CC..EExtended strand (participates in β ladder)trans-139.3157.1-177.8-60.8170000109.5I47 F88 C90I47-L57 HydrophobicContact CB-CB 4.28Å; I47-L57 HydrophobicContact CD1-CB 4.11Å; I47-L57 HydrophobicContact CD1-CD1 4.36Å; I47-L57 PolarHBondContact N-O 3.48Å; I47-L57 PolarHBondContact O-N 2.9Å; L57-F88 HydrophobicContact CB-CE1 4.34Å; L57-F88 HydrophobicContact CB-CZ 4.39Å; L57-F88 HydrophobicContact CD1-CE1 3.89Å; L57-F88 HydrophobicContact CD1-CZ 4.19Å; L57-C90 HydrophobicContact CD1-CB 4.06Å; L57-C90 WeakPolarHBondContact CD1-O 3.32Å
58F97.5Very high97.4Very high102 Ų10242.1 Ų42.145%0.44724%0.238SC..EExtended strand (participates in β ladder)trans-150.6157.6162.881.8-74000110.3T44 V45 R46T44-F58 HydrophobicContact CG2-CD2 4.37Å; V45-F58 CarbonylContact O-C 3.59Å; V45-F58 WeakPolarHBondContact O-CA 3.47Å; V45-F58 WeakPolarHBondContact O-CB 3.29Å; R46-F58 HydrophobicContact CB-CB 4.48Å; R46-F58 HydrophobicContact CG-CB 3.9Å
59Y98.3Very high97.4Very high8 Ų842.5 Ų42.53%0.03124%0.241CC..EExtended strand (participates in β ladder)trans-143.6171.3169.164.2-85000109.1T44 V45 H61 V76 S78 F88T44-Y59 WeakPolarHBondContact CA-O 3.36Å; V45-Y59 HydrophobicContact CB-CD1 4.11Å; V45-Y59 HydrophobicContact CB-CD2 4.37Å; V45-Y59 HydrophobicContact CB-CE1 3.58Å; V45-Y59 HydrophobicContact CB-CE2 3.87Å; V45-Y59 HydrophobicContact CB-CG 4.48Å; V45-Y59 VanDerWaalsContact CB-CZ 3.45Å; V45-Y59 HydrophobicContact CG1-CE1 3.64Å; V45-Y59 HydrophobicContact CG2-CE1 4.37Å; V45-Y59 HydrophobicContact CG2-CE2 3.83Å; V45-Y59 PolarHBondContact N-O 3.08Å; V45-Y59 PolarHBondContact O-N 2.88Å; Y59-H61 AromaticContact CE2-NE2 3.91Å; Y59-V76 WeakPolarHBondContact OH-CG1 3.49Å; Y59-S78 WeakPolarHBondContact CE2-OG 3.47Å; Y59-S78 WeakPolarHBondContact OH-CB 3.21Å; Y59-S78 PolarHBondContact OH-OG 2.91Å; Y59-F88 HydrophobicContact CD1-CB 3.88Å; Y59-F88 AromaticContact CD1-CD1 3.76Å; Y59-F88 HydrophobicContact CD1-CD1 3.76Å; Y59-F88 AromaticContact CD1-CD2 3.51Å; Y59-F88 HydrophobicContact CD1-CD2 3.51Å; Y59-F88 HydrophobicContact CD1-CE1 4.12Å; Y59-F88 AromaticContact CD1-CE2 3.88Å; Y59-F88 HydrophobicContact CD1-CE2 3.88Å; Y59-F88 AromaticContact CD1-CG 3.42Å; Y59-F88 HydrophobicContact CD1-CG 3.42Å; Y59-F88 VanDerWaalsContact CD1-CG 3.42Å; Y59-F88 HydrophobicContact CD1-CZ 4.17Å; Y59-F88 HydrophobicContact CE1-CB 3.4Å; Y59-F88 AromaticContact CE1-CD1 3.68Å; Y59-F88 HydrophobicContact CE1-CD1 3.68Å; Y59-F88 AromaticContact CE1-CD2 3.97Å; Y59-F88 HydrophobicContact CE1-CD2 3.97Å; Y59-F88 HydrophobicContact CE1-CE1 4.41Å; Y59-F88 AromaticContact CE1-CG 3.4Å; Y59-F88 HydrophobicContact CE1-CG 3.4Å; Y59-F88 HydrophobicContact CE2-CB 4.24Å; Y59-F88 HydrophobicContact CG-CB 4.47Å; Y59-F88 AromaticContact CG-CD2 3.84Å; Y59-F88 HydrophobicContact CG-CD2 3.84Å; Y59-F88 HydrophobicContact CG-CE2 4.23Å; Y59-F88 HydrophobicContact CG-CG 4.14Å
60Q98.2Very high97.4Very high128 Ų12841.4 Ų41.460%0.59823%0.234SC*.EExtended strand (participates in β ladder)trans-133.6150.1-168.946.8-174.2-2900112.8C43 K86C43-Q60 WeakPolarHBondContact O-CA 3.38Å; Q60-K86 PolarHBondContact O-NZ 3.49Å
61H98.5Very high97.4Very high11 Ų1141.5 Ų41.55%0.05124%0.235CC..  trans-105.3166.3170.2-76.1-105000110C43 Y59 T63 V65 S78 E84 K86C43-H61 WeakPolarHBondContact CB-O 3.28Å; C43-H61 PolarHBondContact O-N 2.72Å; Y59-H61 AromaticContact CE2-NE2 3.91Å; H61-T63 VanDerWaalsContact C-N 3.27Å; H61-T63 VanDerWaalsContact CB-O 3.31Å; H61-T63 WeakPolarHBondContact CB-O 3.46Å; H61-V65 HydrophobicContact CB-CG2 3.89Å; H61-V65 WeakPolarHBondContact CD2-CG2 3.46Å; H61-S78 PolarHBondContact NE2-OG 3.29Å; H61-E84 IonicContact ND1-OE2 3.89Å; H61-K86 VanDerWaalsContact CE1-CG 3.46Å; H61-K86 WeakPolarHBondContact CE1-CG 3.31Å
62S98.1Very high97.4Very high88 Ų8839.3 Ų39.362%0.61521%0.211SC*.SBendtrans-71.9-23.1171.933.50000113.2D82S62-D82 PolarHBondContact OG-OD2 2.7Å
63T98.8Very high97.3Very high33 Ų3339.6 Ų39.620%0.20221%0.21CC..SBendtrans-137.4164.9-176.660.30000110.6H61 V65 D82H61-T63 VanDerWaalsContact C-N 3.27Å; H61-T63 VanDerWaalsContact CB-O 3.31Å; H61-T63 WeakPolarHBondContact CB-O 3.46Å; T63-V65 PolarHBondContact O-N 3.04Å; T63-D82 HydrophobicContact CG2-CB 3.94Å; T63-D82 VanDerWaalsContact CG2-OD2 3.25Å; T63-D82 WeakPolarHBondContact CG2-OD2 3.02Å; T63-D82 WeakPolarHBondContact OG1-CB 3.47Å; T63-D82 PolarHBondContact OG1-N 3.47Å; T63-D82 VanDerWaalsContact OG1-N 3.07Å; T63-D82 PolarHBondContact OG1-OD1 3.38Å; T63-D82 PolarHBondContact OG1-OD2 2.71Å
64P98.8Very high97.3Very high23 Ų2341.1 Ų41.115%0.14922%0.217CC..  trans-44.6136.8178.1-37.540.2000114W41 C43 L66 S80 L81W41-P64 HydrophobicContact CD2-CB 4.04Å; W41-P64 HydrophobicContact CE3-CB 3.42Å; W41-P64 VanDerWaalsContact CE3-CB 3.42Å; W41-P64 HydrophobicContact CE3-CG 3.54Å; W41-P64 HydrophobicContact CZ3-CB 3.87Å; W41-P64 HydrophobicContact CZ3-CG 3.98Å; C43-P64 VanDerWaalsContact SG-N 3.39Å; P64-L66 HydrophobicContact CB-CD2 4.47Å; P64-S80 CarbonylContact O-C 3.5Å; P64-S80 VanDerWaalsContact O-CA 3.3Å; P64-S80 WeakPolarHBondContact O-CA 3.2Å; P64-L81 HydrophobicContact CB-CB 4.17Å; P64-L81 HydrophobicContact CB-CD2 4.36Å; P64-L81 HydrophobicContact CG-CD2 4.05Å; P64-L81 PolarHBondContact O-N 3.37Å
65V98.9Very high97.2Very high0 Ų041 Ų410%021%0.211CC..EExtended strand (participates in β ladder)trans-93.7117.2178-169.20000108.8T22 S40 V45 H61 T63 G79T22-V65 WeakPolarHBondContact CB-O 3.34Å; T22-V65 VanDerWaalsContact CG2-O 3.3Å; T22-V65 WeakPolarHBondContact CG2-O 3.48Å; T22-V65 PolarHBondContact OG1-O 3.38Å; S40-V65 PolarHBondContact O-N 2.97Å; V45-V65 HydrophobicContact CG2-CB 4.24Å; V45-V65 HydrophobicContact CG2-CG1 3.78Å; V45-V65 HydrophobicContact CG2-CG2 3.95Å; H61-V65 HydrophobicContact CB-CG2 3.89Å; H61-V65 WeakPolarHBondContact CD2-CG2 3.46Å; T63-V65 PolarHBondContact O-N 3.04Å; V65-G79 WeakPolarHBondContact CG1-O 3.16Å
66L98.8Very high97.3Very high18 Ų1838.5 Ų38.59%0.09420%0.2CC..EExtended strand (participates in β ladder)trans-93.8-26.3-170-60.2-177.3000113.2T22 W41 P64 G79 L81 A104 I105T22-L66 WeakPolarHBondContact CB-O 3.47Å; W41-L66 HydrophobicContact CH2-CD2 3.81Å; W41-L66 HydrophobicContact CZ2-CD2 3.65Å; W41-L66 HydrophobicContact CZ3-CD2 4.35Å; P64-L66 HydrophobicContact CB-CD2 4.47Å; L66-G79 PolarHBondContact N-O 2.95Å; L66-L81 HydrophobicContact CD1-CB 4.31Å; L66-L81 HydrophobicContact CD1-CD1 3.98Å; L66-L81 HydrophobicContact CG-CB 4.4Å; L66-A104 HydrophobicContact CD1-CB 3.81Å; L66-I105 WeakPolarHBondContact CB-O 3.45Å
67D98.7Very high97.3Very high7 Ų732.8 Ų32.84%0.03718%0.178CC..EExtended strand (participates in β ladder)trans-153.9158.5174.4-154.2-22.8000110.8T23 G79 T107 M108T23-D67 WeakPolarHBondContact CG2-OD1 3.44Å; T23-D67 PolarHBondContact OG1-OD1 2.73Å; D67-G79 PolarHBondContact N-O 3.32Å; D67-G79 PolarHBondContact O-N 2.89Å; D67-T107 WeakPolarHBondContact OD2-CA 3.36Å; D67-T107 PolarHBondContact OD2-OG1 2.89Å; D67-M108 HydrophobicContact CB-CB 4.01Å; D67-M108 HydrophobicContact CB-CG 3.99Å; D67-M108 HydrophobicContact CB-SD 4.4Å; D67-M108 PolarHBondContact OD2-N 2.79Å
68T98.7Very high97.4Very high0 Ų031.2 Ų31.20%017%0.17CC..EExtended strand (participates in β ladder)trans-152.2148179.4-172.40000110.9T23 R25 V37 S39 V76 V77T23-T68 HydrophobicContact CG2-CG2 4.23Å; R25-T68 WeakPolarHBondContact CG-O 3.25Å; V37-T68 HydrophobicContact CG1-CG2 3.94Å; V37-T68 HydrophobicContact CG2-CG2 3.93Å; S39-T68 WeakPolarHBondContact OG-CG2 3.41Å; T68-V76 WeakPolarHBondContact OG1-CG1 3.25Å; T68-V77 VanDerWaalsContact CA-O 3.31Å; T68-V77 WeakPolarHBondContact CA-O 3.49Å; T68-V77 PolarHBondContact OG1-O 2.96Å; T68-V77 VanDerWaalsContact OG1-O 3.08Å
69A97.9Very high97.4Very high8 Ų826.3 Ų26.37%0.06615%0.148CC..EExtended strand (participates in β ladder)trans-147.9153.4175.300000111V76 V77A69-V76 CarbonylContact O-C 3.49Å; A69-V76 WeakPolarHBondContact O-CA 3.42Å; A69-V77 HydrophobicContact CB-CG2 4.03Å; A69-V77 PolarHBondContact N-O 2.89Å; A69-V77 VanDerWaalsContact O-CG2 3.27Å; A69-V77 WeakPolarHBondContact O-CG2 3.31Å; A69-V77 PolarHBondContact O-N 2.78Å
70F97.3Very high97.4Very high15 Ų1526 Ų267%0.06615%0.147CC..EExtended strand (participates in β ladder)trans-76.2132.3163.4-76.1-83.4000109.4F26 Q27 P28 F35 V37 H75 V76 Y110F26-F70 WeakPolarHBondContact O-CD2 3.47Å; Q27-F70 VanDerWaalsContact CA-CD2 3.46Å; Q27-F70 VanDerWaalsContact CA-CE2 3.47Å; Q27-F70 HydrophobicContact CB-CD1 4.44Å; Q27-F70 HydrophobicContact CB-CD2 4.27Å; Q27-F70 HydrophobicContact CB-CE1 4.12Å; Q27-F70 HydrophobicContact CB-CE2 3.91Å; Q27-F70 HydrophobicContact CB-CZ 3.84Å; Q27-F70 HydrophobicContact CG-CD1 4.29Å; Q27-F70 HydrophobicContact CG-CE1 4.14Å; Q27-F70 HydrophobicContact CG-CZ 4.37Å; Q27-F70 VanDerWaalsContact N-CE2 3.29Å; P28-F70 VanDerWaalsContact CD-CB 3.46Å; P28-F70 HydrophobicContact CG-CB 4.26Å; F35-F70 HydrophobicContact CB-CZ 4.28Å; V37-F70 HydrophobicContact CB-CD2 4.33Å; V37-F70 HydrophobicContact CB-CE2 3.62Å; V37-F70 HydrophobicContact CB-CZ 3.84Å; V37-F70 HydrophobicContact CG1-CD2 3.67Å; V37-F70 HydrophobicContact CG1-CE2 3.38Å; V37-F70 HydrophobicContact CG1-CZ 4.11Å; F70-H75 WeakPolarHBondContact CA-O 3.41Å; F70-V76 HydrophobicContact CD1-CG2 3.66Å; F70-V76 HydrophobicContact CE1-CG2 3.52Å; F70-V76 HydrophobicContact CG-CG2 4.4Å; F70-V76 HydrophobicContact CZ-CG2 4.17Å; F70-Y110 WeakPolarHBondContact O-CB 3.47Å
71S95.4Very high97.5Very high5 Ų522.5 Ų22.54%0.03513%0.132CC..SBendtrans-88.3-23.5168.258.40000112.3H75 Y110S71-H75 PolarHBondContact N-O 3.46Å; S71-H75 WeakPolarHBondContact OG-CB 3.4Å; S71-H75 PolarHBondContact OG-O 2.79Å; S71-Y110 WeakPolarHBondContact O-CD1 3.39Å; S71-Y110 WeakPolarHBondContact O-CE1 3.28Å; S71-Y110 PolarHBondContact O-OH 3.11Å
72D93.7Very high97.4Very high46 Ų4625 Ų2525%0.24615%0.146CC..SBendtrans-160.2-161.617155.748.4000109.2V74 H75D72-V74 PolarHBondContact O-N 2.94Å; D72-V74 WeakPolarHBondContact OD1-CG2 3.32Å; D72-V74 PolarHBondContact OD1-N 2.92Å; D72-H75 VanDerWaalsContact CG-ND1 3.28Å; D72-H75 WeakPolarHBondContact OD1-CB 3.46Å; D72-H75 IonicContact OD1-CG 2.73Å; D72-H75 PolarHBondContact OD1-N 3.16Å; D72-H75 IonicContact OD1-ND1 3.44Å; D72-H75 PolarHBondContact OD1-ND1 3.12Å; D72-H75 IonicContact OD2-CE1 2.89Å; D72-H75 IonicContact OD2-CG 3.25Å; D72-H75 IonicContact OD2-ND1 2.73Å; D72-H75 PolarHBondContact OD2-ND1 2.55Å
73T93.4Very high97.4Very high78 Ų7820.9 Ų20.948%0.47912%0.117SC..SBendtrans-72.4-12.3-178.754.40000113.8Q27Q27-T73 PolarHBondContact NE2-O 2.92Å
74V93.8Very high97.3Very high37 Ų3721 Ų2122%0.22412%0.115CC..SBendtrans-130.8-11.5-174.9-57.40000113.6D72 C90 N91D72-V74 PolarHBondContact O-N 2.94Å; D72-V74 WeakPolarHBondContact OD1-CG2 3.32Å; D72-V74 PolarHBondContact OD1-N 2.92Å; V74-C90 WeakPolarHBondContact O-CB 3.38Å; V74-C90 PolarHBondContact O-N 2.73Å; V74-C90 PolarHBondContact O-SG 2.68Å; V74-N91 WeakPolarHBondContact CG1-ND2 3.41Å
75H96Very high97.2Very high48 Ų4819.9 Ų19.922%0.22211%0.108CC..EExtended strand (participates in β ladder)trans-114.3139.6179.9-59.5103.8000113F70 S71 D72 L87 F88F70-H75 WeakPolarHBondContact CA-O 3.41Å; S71-H75 PolarHBondContact N-O 3.46Å; S71-H75 WeakPolarHBondContact OG-CB 3.4Å; S71-H75 PolarHBondContact OG-O 2.79Å; D72-H75 VanDerWaalsContact CG-ND1 3.28Å; D72-H75 WeakPolarHBondContact OD1-CB 3.46Å; D72-H75 IonicContact OD1-CG 2.73Å; D72-H75 PolarHBondContact OD1-N 3.16Å; D72-H75 IonicContact OD1-ND1 3.44Å; D72-H75 PolarHBondContact OD1-ND1 3.12Å; D72-H75 IonicContact OD2-CE1 2.89Å; D72-H75 IonicContact OD2-CG 3.25Å; D72-H75 IonicContact OD2-ND1 2.73Å; D72-H75 PolarHBondContact OD2-ND1 2.55Å; H75-L87 HydrophobicContact CB-CD1 3.94Å; H75-F88 CarbonylContact C-O 3.56Å; H75-F88 VanDerWaalsContact CA-O 3.28Å; H75-F88 WeakPolarHBondContact CA-O 3.13Å
76V97.9Very high97.1Very high0 Ų020.9 Ų20.90%011%0.113CC..EExtended strand (participates in β ladder)trans-118.7132.1176.6173.90000109.2V37 V45 I47 Y59 T68 A69 F70 L87 F88V37-V76 HydrophobicContact CG2-CG1 3.73Å; V37-V76 HydrophobicContact CG2-CG2 4.31Å; V45-V76 HydrophobicContact CG1-CG1 4.21Å; I47-V76 HydrophobicContact CD1-CG2 4.15Å; I47-V76 HydrophobicContact CG1-CG2 4.36Å; Y59-V76 WeakPolarHBondContact OH-CG1 3.49Å; T68-V76 WeakPolarHBondContact OG1-CG1 3.25Å; A69-V76 CarbonylContact O-C 3.49Å; A69-V76 WeakPolarHBondContact O-CA 3.42Å; F70-V76 HydrophobicContact CD1-CG2 3.66Å; F70-V76 HydrophobicContact CE1-CG2 3.52Å; F70-V76 HydrophobicContact CG-CG2 4.4Å; F70-V76 HydrophobicContact CZ-CG2 4.17Å; V76-L87 CarbonylContact O-C 3.58Å; V76-L87 WeakPolarHBondContact O-CA 3.35Å; V76-F88 HydrophobicContact CB-CB 4.46Å; V76-F88 PolarHBondContact N-O 3.3Å; V76-F88 PolarHBondContact O-N 3.02Å
77V98Very high97.1Very high0 Ų020.6 Ų20.60%011%0.111CC..EExtended strand (participates in β ladder)trans-103.5141.1168.6-690000110.5T68 A69 K86 L87 L98 M108T68-V77 VanDerWaalsContact CA-O 3.31Å; T68-V77 WeakPolarHBondContact CA-O 3.49Å; T68-V77 PolarHBondContact OG1-O 2.96Å; T68-V77 VanDerWaalsContact OG1-O 3.08Å; A69-V77 HydrophobicContact CB-CG2 4.03Å; A69-V77 PolarHBondContact N-O 2.89Å; A69-V77 VanDerWaalsContact O-CG2 3.27Å; A69-V77 WeakPolarHBondContact O-CG2 3.31Å; A69-V77 PolarHBondContact O-N 2.78Å; V77-K86 CarbonylContact C-O 3.57Å; V77-K86 VanDerWaalsContact CA-O 3.22Å; V77-K86 WeakPolarHBondContact CA-O 3.46Å; V77-L87 HydrophobicContact CG1-CD1 3.46Å; V77-L87 VanDerWaalsContact CG1-CD1 3.46Å; V77-L98 HydrophobicContact CG1-CD1 4.03Å; V77-M108 HydrophobicContact CB-CE 3.81Å; V77-M108 HydrophobicContact CG2-CE 3.69Å
78S98.6Very high97Very high0 Ų020.5 Ų20.50%011%0.11CC..EExtended strand (participates in β ladder)trans-143.1143179510000112.6Y59 H61 L85 K86Y59-S78 WeakPolarHBondContact CE2-OG 3.47Å; Y59-S78 WeakPolarHBondContact OH-CB 3.21Å; Y59-S78 PolarHBondContact OH-OG 2.91Å; H61-S78 PolarHBondContact NE2-OG 3.29Å; S78-L85 WeakPolarHBondContact O-CA 3.47Å; S78-K86 PolarHBondContact N-O 2.82Å; S78-K86 PolarHBondContact O-N 2.73Å
79G98.5Very high96.9Very high0 Ų022.1 Ų22.10%012%0.119CC..EExtended strand (participates in β ladder)trans-124131.2-17500000111.4V65 L66 D67 E84 M108V65-G79 WeakPolarHBondContact CG1-O 3.16Å; L66-G79 PolarHBondContact N-O 2.95Å; D67-G79 PolarHBondContact N-O 3.32Å; D67-G79 PolarHBondContact O-N 2.89Å; G79-E84 WeakPolarHBondContact CA-O 3.42Å; G79-M108 WeakPolarHBondContact CA-SD 3.23Å; G79-M108 PolarHBondContact N-SD 3.43Å
80S98.6Very high96.8Very high0 Ų022.3 Ų22.30%012%0.119CC..EExtended strand (participates in β ladder)trans-104.4171.7-17359.50000113.6P64 D82 G83 E84 A104 I105P64-S80 CarbonylContact O-C 3.5Å; P64-S80 VanDerWaalsContact O-CA 3.3Å; P64-S80 WeakPolarHBondContact O-CA 3.2Å; S80-D82 VanDerWaalsContact C-N 3.34Å; S80-D82 WeakPolarHBondContact CB-OD1 3.46Å; S80-D82 PolarHBondContact OG-OD1 2.8Å; S80-G83 PolarHBondContact O-N 2.89Å; S80-G83 VanDerWaalsContact O-N 3.12Å; S80-E84 PolarHBondContact N-O 3.1Å; S80-E84 VanDerWaalsContact N-O 3.09Å; S80-E84 WeakPolarHBondContact OG-CB 3.23Å; S80-E84 PolarHBondContact OG-N 2.89Å; S80-E84 PolarHBondContact OG-O 3.37Å; S80-E84 VanDerWaalsContact OG-O 3.13Å; S80-A104 WeakPolarHBondContact O-CA 3.22Å; S80-I105 PolarHBondContact O-N 2.71Å
81L98.8Very high96.7Very high56 Ų5626.8 Ų26.829%0.29314%0.144SC..THydrogen-bonded Turntrans-65.7-31175.6-178.568.4000113.2W41 P64 L66 G83 A104 W122W41-L81 HydrophobicContact CZ3-CD2 4.35Å; P64-L81 HydrophobicContact CB-CB 4.17Å; P64-L81 HydrophobicContact CB-CD2 4.36Å; P64-L81 HydrophobicContact CG-CD2 4.05Å; P64-L81 PolarHBondContact O-N 3.37Å; L66-L81 HydrophobicContact CD1-CB 4.31Å; L66-L81 HydrophobicContact CD1-CD1 3.98Å; L66-L81 HydrophobicContact CG-CB 4.4Å; L81-G83 PolarHBondContact O-N 3.01Å; L81-A104 HydrophobicContact CD1-CB 4Å; L81-A104 WeakPolarHBondContact O-CA 3.35Å; L81-A104 VanDerWaalsContact O-CB 3.23Å; L81-A104 WeakPolarHBondContact O-CB 3.34Å; L81-A104 PolarHBondContact O-N 2.78Å; L81-W122 HydrophobicContact CD1-CH2 3.98Å; L81-W122 HydrophobicContact CD1-CZ3 3.76Å
82D97.9Very high96.7Very high64 Ų6430.1 Ų30.134%0.34216%0.164SC..THydrogen-bonded Turntrans-78.7-6.7172.257.827.3000113.5S62 T63 S80 E84S62-D82 PolarHBondContact OG-OD2 2.7Å; T63-D82 HydrophobicContact CG2-CB 3.94Å; T63-D82 VanDerWaalsContact CG2-OD2 3.25Å; T63-D82 WeakPolarHBondContact CG2-OD2 3.02Å; T63-D82 WeakPolarHBondContact OG1-CB 3.47Å; T63-D82 PolarHBondContact OG1-N 3.47Å; T63-D82 VanDerWaalsContact OG1-N 3.07Å; T63-D82 PolarHBondContact OG1-OD1 3.38Å; T63-D82 PolarHBondContact OG1-OD2 2.71Å; S80-D82 VanDerWaalsContact C-N 3.34Å; S80-D82 WeakPolarHBondContact CB-OD1 3.46Å; S80-D82 PolarHBondContact OG-OD1 2.8Å; D82-E84 WeakPolarHBondContact OD1-CB 3.26Å; D82-E84 PolarHBondContact OD1-N 2.85Å; D82-E84 VanDerWaalsContact OD1-N 3.07Å
83G97Very high96.8Very high0 Ų030.8 Ų30.80%017%0.173CC..  trans91.24.8177.900000114.3S80 L81 S100 C101 R103 I105S80-G83 PolarHBondContact O-N 2.89Å; S80-G83 VanDerWaalsContact O-N 3.12Å; L81-G83 PolarHBondContact O-N 3.01Å; G83-S100 CarbonylContact O-C 3.49Å; G83-S100 VanDerWaalsContact O-CA 3.23Å; G83-S100 WeakPolarHBondContact O-CA 3.21Å; G83-C101 PolarHBondContact O-N 3.33Å; G83-R103 WeakPolarHBondContact CA-O 2.92Å; G83-I105 VanDerWaalsContact O-CD1 3.25Å; G83-I105 WeakPolarHBondContact O-CD1 3.37Å
84E97Very high96.9Very high35 Ų3533.1 Ų33.116%0.16418%0.178CC..EExtended strand (participates in β ladder)trans-65.8133.8172.4-169.2180-160.400111.7H61 G79 S80 D82 K86 T97H61-E84 IonicContact ND1-OE2 3.89Å; G79-E84 WeakPolarHBondContact CA-O 3.42Å; S80-E84 PolarHBondContact N-O 3.1Å; S80-E84 VanDerWaalsContact N-O 3.09Å; S80-E84 WeakPolarHBondContact OG-CB 3.23Å; S80-E84 PolarHBondContact OG-N 2.89Å; S80-E84 PolarHBondContact OG-O 3.37Å; S80-E84 VanDerWaalsContact OG-O 3.13Å; D82-E84 WeakPolarHBondContact OD1-CB 3.26Å; D82-E84 PolarHBondContact OD1-N 2.85Å; D82-E84 VanDerWaalsContact OD1-N 3.07Å; E84-K86 HydrophobicContact CG-CG 4.22Å; E84-K86 VanDerWaalsContact OE1-CE 3.32Å; E84-K86 WeakPolarHBondContact OE1-CE 3.13Å; E84-K86 WeakPolarHBondContact OE2-CE 3.42Å; E84-K86 IonicContact OE2-NZ 3.05Å; E84-T97 HydrophobicContact CG-CG2 3.83Å; E84-T97 WeakPolarHBondContact OE1-CG2 3.41Å; E84-T97 PolarHBondContact OE1-OG1 3.29Å
85L97.4Very high96.8Very high0 Ų035.2 Ų35.20%019%0.188CC..EExtended strand (participates in β ladder)trans-109118.9171-17868.6000109.3S78 L98 G99 I105 M108 T119 W129S78-L85 WeakPolarHBondContact O-CA 3.47Å; L85-L98 HydrophobicContact CD2-CB 3.97Å; L85-L98 HydrophobicContact CD2-CD1 4.03Å; L85-L98 HydrophobicContact CG-CB 4.09Å; L85-L98 HydrophobicContact CG-CD1 4.2Å; L85-L98 PolarHBondContact O-N 3.08Å; L85-G99 PolarHBondContact N-O 2.89Å; L85-I105 HydrophobicContact CB-CD1 3.83Å; L85-I105 HydrophobicContact CD1-CD1 4.3Å; L85-M108 HydrophobicContact CD1-CE 3.2Å; L85-M108 HydrophobicContact CD1-SD 3.95Å; L85-T119 HydrophobicContact CD1-CG2 3.99Å; L85-T119 HydrophobicContact CD2-CG2 4.2Å; L85-W129 HydrophobicContact CD2-CB 4.19Å; L85-W129 HydrophobicContact CD2-CD2 3.45Å; L85-W129 VanDerWaalsContact CD2-CD2 3.45Å; L85-W129 HydrophobicContact CD2-CE3 3.9Å; L85-W129 HydrophobicContact CD2-CG 3.57Å; L85-W129 HydrophobicContact CD2-CZ2 4.24Å; L85-W129 HydrophobicContact CD2-CZ3 4.46Å
86K96.9Very high96.7Very high22 Ų2237 Ų3710%0.09620%0.197CC..EExtended strand (participates in β ladder)trans-107.6148.3175.5-67.5-170.9-172.1-171.60112Q60 H61 V77 S78 E84 Q96Q60-K86 PolarHBondContact O-NZ 3.49Å; H61-K86 VanDerWaalsContact CE1-CG 3.46Å; H61-K86 WeakPolarHBondContact CE1-CG 3.31Å; V77-K86 CarbonylContact C-O 3.57Å; V77-K86 VanDerWaalsContact CA-O 3.22Å; V77-K86 WeakPolarHBondContact CA-O 3.46Å; S78-K86 PolarHBondContact N-O 2.82Å; S78-K86 PolarHBondContact O-N 2.73Å; E84-K86 HydrophobicContact CG-CG 4.22Å; E84-K86 VanDerWaalsContact OE1-CE 3.32Å; E84-K86 WeakPolarHBondContact OE1-CE 3.13Å; E84-K86 WeakPolarHBondContact OE2-CE 3.42Å; E84-K86 IonicContact OE2-NZ 3.05Å; K86-Q96 CarbonylContact C-O 3.59Å; K86-Q96 VanDerWaalsContact CA-O 3.31Å; K86-Q96 WeakPolarHBondContact CA-O 3.42Å
87L96.8Very high96.5Very high11 Ų1140 Ų406%0.05822%0.215CC..EExtended strand (participates in β ladder)trans-109.1134.2160.8-172.274.7000108.5H75 V76 V77 N95 Q96 L98 P131H75-L87 HydrophobicContact CB-CD1 3.94Å; V76-L87 CarbonylContact O-C 3.58Å; V76-L87 WeakPolarHBondContact O-CA 3.35Å; V77-L87 HydrophobicContact CG1-CD1 3.46Å; V77-L87 VanDerWaalsContact CG1-CD1 3.46Å; L87-N95 CarbonylContact O-C 3.57Å; L87-N95 WeakPolarHBondContact O-CA 3.4Å; L87-Q96 HydrophobicContact CB-CG 3.87Å; L87-Q96 HydrophobicContact CD2-CG 4.48Å; L87-Q96 PolarHBondContact N-O 2.83Å; L87-Q96 PolarHBondContact O-N 2.78Å; L87-L98 HydrophobicContact CB-CD1 3.85Å; L87-L98 HydrophobicContact CB-CD2 3.88Å; L87-L98 HydrophobicContact CB-CG 3.7Å; L87-L98 HydrophobicContact CD1-CD1 4.4Å; L87-L98 HydrophobicContact CD2-CD2 4.34Å; L87-P131 HydrophobicContact CD1-CB 4.08Å
88F97.5Very high96.3Very high5 Ų540.6 Ų40.62%0.02222%0.218CC..EExtended strand (participates in β ladder)trans-122.5129.2175.4179.2-100.4000110.1I47 L57 Y59 H75 V76 Q94 N95I47-F88 HydrophobicContact CD1-CD1 3.68Å; I47-F88 HydrophobicContact CD1-CE1 3.5Å; L57-F88 HydrophobicContact CB-CE1 4.34Å; L57-F88 HydrophobicContact CB-CZ 4.39Å; L57-F88 HydrophobicContact CD1-CE1 3.89Å; L57-F88 HydrophobicContact CD1-CZ 4.19Å; Y59-F88 HydrophobicContact CD1-CB 3.88Å; Y59-F88 AromaticContact CD1-CD1 3.76Å; Y59-F88 HydrophobicContact CD1-CD1 3.76Å; Y59-F88 AromaticContact CD1-CD2 3.51Å; Y59-F88 HydrophobicContact CD1-CD2 3.51Å; Y59-F88 HydrophobicContact CD1-CE1 4.12Å; Y59-F88 AromaticContact CD1-CE2 3.88Å; Y59-F88 HydrophobicContact CD1-CE2 3.88Å; Y59-F88 AromaticContact CD1-CG 3.42Å; Y59-F88 HydrophobicContact CD1-CG 3.42Å; Y59-F88 VanDerWaalsContact CD1-CG 3.42Å; Y59-F88 HydrophobicContact CD1-CZ 4.17Å; Y59-F88 HydrophobicContact CE1-CB 3.4Å; Y59-F88 AromaticContact CE1-CD1 3.68Å; Y59-F88 HydrophobicContact CE1-CD1 3.68Å; Y59-F88 AromaticContact CE1-CD2 3.97Å; Y59-F88 HydrophobicContact CE1-CD2 3.97Å; Y59-F88 HydrophobicContact CE1-CE1 4.41Å; Y59-F88 AromaticContact CE1-CG 3.4Å; Y59-F88 HydrophobicContact CE1-CG 3.4Å; Y59-F88 HydrophobicContact CE2-CB 4.24Å; Y59-F88 HydrophobicContact CG-CB 4.47Å; Y59-F88 AromaticContact CG-CD2 3.84Å; Y59-F88 HydrophobicContact CG-CD2 3.84Å; Y59-F88 HydrophobicContact CG-CE2 4.23Å; Y59-F88 HydrophobicContact CG-CG 4.14Å; H75-F88 CarbonylContact C-O 3.56Å; H75-F88 VanDerWaalsContact CA-O 3.28Å; H75-F88 WeakPolarHBondContact CA-O 3.13Å; V76-F88 HydrophobicContact CB-CB 4.46Å; V76-F88 PolarHBondContact N-O 3.3Å; V76-F88 PolarHBondContact O-N 3.02Å; F88-Q94 WeakPolarHBondContact CA-O 3.41Å; F88-Q94 WeakPolarHBondContact CD2-O 3.22Å; F88-N95 HydrophobicContact CD2-CB 4.02Å
89D96.5Very high96Very high34 Ų3440.9 Ų40.918%0.18222%0.221CC..EExtended strand (participates in β ladder)trans-95.4116.1174.3176.4-10.3000109.7N91 T92 S93 Q94D89-N91 VanDerWaalsContact C-N 3.25Å; D89-N91 PolarHBondContact O-N 2.64Å; D89-N91 WeakPolarHBondContact OD1-CA 3.45Å; D89-N91 WeakPolarHBondContact OD1-CB 3.43Å; D89-N91 PolarHBondContact OD1-N 2.78Å; D89-T92 WeakPolarHBondContact CB-OG1 3.48Å; D89-T92 PolarHBondContact OD1-N 3.25Å; D89-T92 VanDerWaalsContact OD2-CG2 3.31Å; D89-T92 WeakPolarHBondContact OD2-CG2 3.33Å; D89-T92 PolarHBondContact OD2-OG1 2.8Å; D89-S93 WeakPolarHBondContact O-CA 2.88Å; D89-S93 PolarHBondContact O-N 3.32Å; D89-Q94 PolarHBondContact N-O 3.46Å
90C95.5Very high95.9Very high12 Ų1243.4 Ų43.48%0.08124%0.239CC..THydrogen-bonded Turntrans-68.8-20.1-178.4-57.80000113.8L57 V74L57-C90 HydrophobicContact CD1-CB 4.06Å; L57-C90 WeakPolarHBondContact CD1-O 3.32Å; V74-C90 WeakPolarHBondContact O-CB 3.38Å; V74-C90 PolarHBondContact O-N 2.73Å; V74-C90 PolarHBondContact O-SG 2.68Å
91N94.6Very high95.7Very high109 Ų10943.6 Ų43.658%0.58324%0.24SC*.THydrogen-bonded Turntrans-85.2-44.2179.6-66.2-33.2000111.2V74 D89V74-N91 WeakPolarHBondContact CG1-ND2 3.41Å; D89-N91 VanDerWaalsContact C-N 3.25Å; D89-N91 PolarHBondContact O-N 2.64Å; D89-N91 WeakPolarHBondContact OD1-CA 3.45Å; D89-N91 WeakPolarHBondContact OD1-CB 3.43Å; D89-N91 PolarHBondContact OD1-N 2.78Å
92T96.1Very high95.6Very high75 Ų7547.5 Ų47.546%0.4626%0.26SS..THydrogen-bonded Turntrans-93.2-10.1-177.563.20000113.1D89 Q94D89-T92 WeakPolarHBondContact CB-OG1 3.48Å; D89-T92 PolarHBondContact OD1-N 3.25Å; D89-T92 VanDerWaalsContact OD2-CG2 3.31Å; D89-T92 WeakPolarHBondContact OD2-CG2 3.33Å; D89-T92 PolarHBondContact OD2-OG1 2.8Å; T92-Q94 PolarHBondContact O-N 3.25Å
93S95.8Very high95.6Very high60 Ų6051.3 Ų51.342%0.4227%0.27SS..THydrogen-bonded Turntrans55.126.4-173.4-58.50000113.4D89D89-S93 WeakPolarHBondContact O-CA 2.88Å; D89-S93 PolarHBondContact O-N 3.32Å
94Q95.7Very high95.7Very high128 Ų12851.4 Ų51.460%0.59827%0.271SS*.EExtended strand (participates in β ladder)trans-90.7136176.4-63.9-58.9-42.100110F88 D89 T92F88-Q94 WeakPolarHBondContact CA-O 3.41Å; F88-Q94 WeakPolarHBondContact CD2-O 3.22Å; D89-Q94 PolarHBondContact N-O 3.46Å; T92-Q94 PolarHBondContact O-N 3.25Å
95N92.8Very high95.7Very high80 Ų8049.7 Ų49.743%0.42826%0.263SS..EExtended strand (participates in β ladder)trans-107.3143.3165.257.875.9000109.6L87 F88L87-N95 CarbonylContact O-C 3.57Å; L87-N95 WeakPolarHBondContact O-CA 3.4Å; F88-N95 HydrophobicContact CD2-CB 4.02Å
96Q93.4Very high95.8Very high86 Ų8650.6 Ų50.640%0.40227%0.269SS..EExtended strand (participates in β ladder)trans-135.9145.7172.563.7177.16.300110.1K86 L87 L98K86-Q96 CarbonylContact C-O 3.59Å; K86-Q96 VanDerWaalsContact CA-O 3.31Å; K86-Q96 WeakPolarHBondContact CA-O 3.42Å; L87-Q96 HydrophobicContact CB-CG 3.87Å; L87-Q96 HydrophobicContact CD2-CG 4.48Å; L87-Q96 PolarHBondContact N-O 2.83Å; L87-Q96 PolarHBondContact O-N 2.78Å; Q96-L98 PolarHBondContact O-N 3.27Å
97T93.6Very high95.9Very high62 Ų6250 Ų5038%0.3827%0.267SS..EExtended strand (participates in β ladder)trans-79.6117.8172-52.40000108.7E84E84-T97 HydrophobicContact CG-CG2 3.83Å; E84-T97 WeakPolarHBondContact OE1-CG2 3.41Å; E84-T97 PolarHBondContact OE1-OG1 3.29Å
98L92.6Very high95.9Very high13 Ų1349.4 Ų49.47%0.06826%0.264CS..EExtended strand (participates in β ladder)trans-77.3-27.6174.9-72-178.8000112.2V77 L85 L87 Q96 P131V77-L98 HydrophobicContact CG1-CD1 4.03Å; L85-L98 HydrophobicContact CD2-CB 3.97Å; L85-L98 HydrophobicContact CD2-CD1 4.03Å; L85-L98 HydrophobicContact CG-CB 4.09Å; L85-L98 HydrophobicContact CG-CD1 4.2Å; L85-L98 PolarHBondContact O-N 3.08Å; L87-L98 HydrophobicContact CB-CD1 3.85Å; L87-L98 HydrophobicContact CB-CD2 3.88Å; L87-L98 HydrophobicContact CB-CG 3.7Å; L87-L98 HydrophobicContact CD1-CD1 4.4Å; L87-L98 HydrophobicContact CD2-CD2 4.34Å; Q96-L98 PolarHBondContact O-N 3.27Å; L98-P131 HydrophobicContact CD1-CB 4.16Å
99G93.6Very high95.9Very high7 Ų750.7 Ų50.77%0.07227%0.27CS..EExtended strand (participates in β ladder)trans157.9-163.9-178.100000111.3L85 G145L85-G99 PolarHBondContact N-O 2.89Å; G99-G145 CarbonylContact C-O 3.57Å; G99-G145 WeakPolarHBondContact CA-O 3.33Å
100S94.9Very high95.9Very high52 Ų5250.7 Ų50.736%0.36427%0.268SS..EExtended strand (participates in β ladder)trans-149.6147.8-179.161.70000114.1G83 R127 G145G83-S100 CarbonylContact O-C 3.49Å; G83-S100 VanDerWaalsContact O-CA 3.23Å; G83-S100 WeakPolarHBondContact O-CA 3.21Å; S100-R127 PolarHBondContact O-NH1 2.56Å; S100-G145 PolarHBondContact N-O 2.97Å
101C95.6Very high96Very high5 Ų550.3 Ų50.33%0.03427%0.265CS..  trans-88161.3163.1-65.80000110.7G83 R103 I105G83-C101 PolarHBondContact O-N 3.33Å; C101-R103 VanDerWaalsContact CB-O 3.28Å; C101-R103 WeakPolarHBondContact CB-O 3.22Å; C101-R103 PolarHBondContact O-N 3.17Å; C101-I105 HydrophobicContact CB-CG1 3.93Å
102L95.8Very high95.9Very high137 Ų13749.6 Ų49.672%0.71727%0.269SS*.SBendtrans-74.3-16.5-179.9-68.2173.6000112.8D123L102-D123 HydrophobicContact CB-CB 3.95Å; L102-D123 PolarHBondContact N-OD2 3.34Å
103R97.8Very high95.9Very high144 Ų14450.4 Ų50.454%0.54327%0.27SS..SBendtrans-145.7170.3176.2-60.8-178.363.8157.11.4108.6G83 C101 I105 S121 W122 D123G83-R103 WeakPolarHBondContact CA-O 2.92Å; C101-R103 VanDerWaalsContact CB-O 3.28Å; C101-R103 WeakPolarHBondContact CB-O 3.22Å; C101-R103 PolarHBondContact O-N 3.17Å; R103-I105 PolarHBondContact O-N 3.48Å; R103-S121 PolarHBondContact O-OG 2.83Å; R103-W122 HydrophobicContact CB-CB 4.04Å; R103-W122 WeakPolarHBondContact CD-O 3.27Å; R103-D123 HydrophobicContact CB-CB 4.07Å; R103-D123 HydrophobicContact CG-CB 4.05Å
104A98.6Very high95.8Very high2 Ų249.9 Ų49.92%0.01726%0.262CS..  trans-28.3125.9174.800000114.9L66 S80 L81 S106 S121 W122L66-A104 HydrophobicContact CD1-CB 3.81Å; S80-A104 WeakPolarHBondContact O-CA 3.22Å; L81-A104 HydrophobicContact CD1-CB 4Å; L81-A104 WeakPolarHBondContact O-CA 3.35Å; L81-A104 VanDerWaalsContact O-CB 3.23Å; L81-A104 WeakPolarHBondContact O-CB 3.34Å; L81-A104 PolarHBondContact O-N 2.78Å; A104-S106 PolarHBondContact O-N 2.8Å; A104-S121 VanDerWaalsContact O-CA 3.26Å; A104-S121 WeakPolarHBondContact O-CA 3.33Å; A104-S121 WeakPolarHBondContact O-CB 3.31Å; A104-S121 PolarHBondContact O-OG 2.92Å; A104-W122 HydrophobicContact CB-CB 4.38Å; A104-W122 HydrophobicContact CB-CD2 3.66Å; A104-W122 HydrophobicContact CB-CE3 3.45Å; A104-W122 VanDerWaalsContact CB-CE3 3.45Å; A104-W122 HydrophobicContact CB-CG 4.09Å; A104-W122 HydrophobicContact CB-CH2 4.46Å; A104-W122 HydrophobicContact CB-CZ3 3.88Å; A104-W122 PolarHBondContact O-N 3.35Å
105I98.7Very high95.8Very high0 Ų048.3 Ų48.30%026%0.255CS..EExtended strand (participates in β ladder)trans-80.999.4166.7-66.7167.3000106.3L66 S80 G83 L85 C101 R103 M108 T119L66-I105 WeakPolarHBondContact CB-O 3.45Å; S80-I105 PolarHBondContact O-N 2.71Å; G83-I105 VanDerWaalsContact O-CD1 3.25Å; G83-I105 WeakPolarHBondContact O-CD1 3.37Å; L85-I105 HydrophobicContact CB-CD1 3.83Å; L85-I105 HydrophobicContact CD1-CD1 4.3Å; C101-I105 HydrophobicContact CB-CG1 3.93Å; R103-I105 PolarHBondContact O-N 3.48Å; I105-M108 HydrophobicContact CG2-CG 3.42Å; I105-M108 VanDerWaalsContact CG2-CG 3.42Å; I105-M108 HydrophobicContact CG2-SD 3.68Å; I105-T119 HydrophobicContact CD1-CG2 4.3Å; I105-T119 HydrophobicContact CG2-CG2 3.97Å
106S98.5Very high95.9Very high19 Ų1944.7 Ų44.713%0.13324%0.236CC..EExtended strand (participates in β ladder)trans-87.8-16.9-171.759.60000114.2A104 G120 V157A104-S106 PolarHBondContact O-N 2.8Å; S106-G120 PolarHBondContact N-O 3.23Å; S106-G120 PolarHBondContact OG-O 2.69Å; S106-V157 PolarHBondContact OG-O 2.53Å
107T98.6Very high96.1Very high8 Ų840.6 Ų40.65%0.04922%0.217CC..EExtended strand (participates in β ladder)trans-156.5148.3178.1-175.40000110.7D67 G120 V157 M160D67-T107 WeakPolarHBondContact OD2-CA 3.36Å; D67-T107 PolarHBondContact OD2-OG1 2.89Å; T107-G120 PolarHBondContact N-O 2.81Å; T107-G120 PolarHBondContact O-N 2.76Å; T107-V157 HydrophobicContact CG2-CG1 3.76Å; T107-M160 HydrophobicContact CG2-CB 4.23Å; T107-M160 HydrophobicContact CG2-CE 4.16Å; T107-M160 HydrophobicContact CG2-CG 3.63Å; T107-M160 HydrophobicContact CG2-SD 3.86Å; T107-M160 VanDerWaalsContact O-CE 3.31Å; T107-M160 WeakPolarHBondContact O-CE 3.21Å
108M97.9Very high96.4Very high0 Ų037.7 Ų37.70%020%0.199CC..EExtended strand (participates in β ladder)trans-142.2147.6-174.8-65.9-177.856.600111.6D67 V77 G79 L85 I105 I118 T119 M160D67-M108 HydrophobicContact CB-CB 4.01Å; D67-M108 HydrophobicContact CB-CG 3.99Å; D67-M108 HydrophobicContact CB-SD 4.4Å; D67-M108 PolarHBondContact OD2-N 2.79Å; V77-M108 HydrophobicContact CB-CE 3.81Å; V77-M108 HydrophobicContact CG2-CE 3.69Å; G79-M108 WeakPolarHBondContact CA-SD 3.23Å; G79-M108 PolarHBondContact N-SD 3.43Å; L85-M108 HydrophobicContact CD1-CE 3.2Å; L85-M108 HydrophobicContact CD1-SD 3.95Å; I105-M108 HydrophobicContact CG2-CG 3.42Å; I105-M108 VanDerWaalsContact CG2-CG 3.42Å; I105-M108 HydrophobicContact CG2-SD 3.68Å; M108-I118 WeakPolarHBondContact CA-O 3.49Å; M108-T119 HydrophobicContact CE-CG2 4.3Å; M108-T119 HydrophobicContact CG-CG2 4.07Å; M108-T119 HydrophobicContact SD-CG2 4.46Å; M108-M160 VanDerWaalsContact C-CE 3.45Å
109H96.1Very high96.6Very high32 Ų3237 Ų3715%0.14820%0.196CC..EExtended strand (participates in β ladder)trans-150.4133.2172.7-171.7-97.6000110I118 M160 D161 S162H109-I118 PolarHBondContact N-O 2.84Å; H109-I118 PolarHBondContact O-N 2.83Å; H109-M160 HydrophobicContact CB-CE 4.14Å; H109-D161 IonicContact CD2-OD1 2.71Å; H109-D161 PolarHBondContact CD2-OD1 3.36Å; H109-D161 IonicContact CE1-OD1 2.7Å; H109-D161 IonicContact CG-OD1 3.85Å; H109-D161 IonicContact NE2-OD1 3.09Å; H109-D161 PolarHBondContact NE2-OD1 3.05Å; H109-S162 PolarHBondContact CE1-O 3.38Å; H109-S162 PolarHBondContact CE1-OG 3Å; H109-S162 PolarHBondContact ND1-OG 3.35Å
110Y97.3Very high96.9Very high33 Ų3336.7 Ų36.713%0.12919%0.192CC..EExtended strand (participates in β ladder)trans-92.5121.6169.3-177-98.4000109.7F70 S71 A116 C117 P131F70-Y110 WeakPolarHBondContact O-CB 3.47Å; S71-Y110 WeakPolarHBondContact O-CD1 3.39Å; S71-Y110 WeakPolarHBondContact O-CE1 3.28Å; S71-Y110 PolarHBondContact O-OH 3.11Å; Y110-A116 WeakPolarHBondContact CD2-O 3.23Å; Y110-C117 HydrophobicContact CD2-CB 4.33Å; Y110-P131 HydrophobicContact CE2-CG 4.07Å
111N97.3Very high97.1Very high5 Ų534.2 Ų34.23%0.02718%0.175CC..EExtended strand (participates in β ladder)trans-99111.1176.2-174.6-72.5000109.7N113 I114 Q115 A116 I118 S162 R164 L181N111-N113 VanDerWaalsContact C-N 3.29Å; N111-N113 PolarHBondContact O-N 2.8Å; N111-N113 WeakPolarHBondContact OD1-CA 3.45Å; N111-N113 WeakPolarHBondContact OD1-CB 3.27Å; N111-N113 PolarHBondContact OD1-N 3.29Å; N111-I114 HydrophobicContact CB-CD1 4.49Å; N111-I114 HydrophobicContact CB-CG1 3.85Å; N111-I114 WeakPolarHBondContact OD1-CG1 3.39Å; N111-I114 PolarHBondContact OD1-N 3.22Å; N111-Q115 WeakPolarHBondContact O-CA 3.32Å; N111-Q115 PolarHBondContact O-N 2.86Å; N111-A116 PolarHBondContact N-O 3.25Å; N111-A116 PolarHBondContact O-N 2.74Å; N111-I118 HydrophobicContact CB-CD1 4.03Å; N111-S162 PolarHBondContact ND2-OG 3.11Å; N111-R164 PolarHBondContact ND2-O 3.22Å; N111-L181 HydrophobicContact CB-CD1 4.32Å; N111-L181 WeakPolarHBondContact ND2-CD1 3.35Å
112S94Very high97.2Very high94 Ų9437.8 Ų37.866%0.65719%0.188SC*.THydrogen-bonded Turntrans-69.7-22.8-178.557.80000114.1Q115S112-Q115 WeakPolarHBondContact O-CG 3.37Å
113N94.6Very high97.3Very high91 Ų9131.9 Ų31.949%0.48716%0.157SC..THydrogen-bonded Turntrans-74.1-40.6-179.3174.1103.2000111.7N111 N165N111-N113 VanDerWaalsContact C-N 3.29Å; N111-N113 PolarHBondContact O-N 2.8Å; N111-N113 WeakPolarHBondContact OD1-CA 3.45Å; N111-N113 WeakPolarHBondContact OD1-CB 3.27Å; N111-N113 PolarHBondContact OD1-N 3.29Å; N113-N165 PolarHBondContact ND2-OD1 2.96Å
114I95Very high97.3Very high50 Ų5026.2 Ų26.226%0.25614%0.139SC..THydrogen-bonded Turntrans-95.6-0.8172.166160.2000113.5N111 A116 I118 I128 L181N111-I114 HydrophobicContact CB-CD1 4.49Å; N111-I114 HydrophobicContact CB-CG1 3.85Å; N111-I114 WeakPolarHBondContact OD1-CG1 3.39Å; N111-I114 PolarHBondContact OD1-N 3.22Å; I114-A116 VanDerWaalsContact C-N 3.28Å; I114-A116 HydrophobicContact CD1-CB 3.68Å; I114-A116 HydrophobicContact CG1-CB 3.86Å; I114-A116 PolarHBondContact O-N 2.83Å; I114-I118 HydrophobicContact CD1-CD1 4.46Å; I114-I128 HydrophobicContact CD1-CG2 4.31Å; I114-L181 HydrophobicContact CD1-CB 4.22Å; I114-L181 HydrophobicContact CD1-CD1 4.16Å; I114-L181 HydrophobicContact CD1-CD2 4.1Å; I114-L181 HydrophobicContact CD1-CG 4.4Å; I114-L181 HydrophobicContact CG1-CD1 4.43Å; I114-L181 HydrophobicContact CG2-CB 4.12Å
115Q94.7Very high97.3Very high95 Ų9526.3 Ų26.344%0.44414%0.139SC..THydrogen-bonded Turntrans53.740.6-178.5-57.1-174.3-12.800113.8N111 S112N111-Q115 WeakPolarHBondContact O-CA 3.32Å; N111-Q115 PolarHBondContact O-N 2.86Å; S112-Q115 WeakPolarHBondContact O-CG 3.37Å
116A96.1Very high97.3Very high4 Ų426.3 Ų26.33%0.03314%0.139CC..EExtended strand (participates in β ladder)trans-131.1145.6-174.800000111.9Y110 N111 I114 I128 W129Y110-A116 WeakPolarHBondContact CD2-O 3.23Å; N111-A116 PolarHBondContact N-O 3.25Å; N111-A116 PolarHBondContact O-N 2.74Å; I114-A116 VanDerWaalsContact C-N 3.28Å; I114-A116 HydrophobicContact CD1-CB 3.68Å; I114-A116 HydrophobicContact CG1-CB 3.86Å; I114-A116 PolarHBondContact O-N 2.83Å; A116-I128 HydrophobicContact CB-CG2 3.59Å; A116-W129 CarbonylContact C-O 3.6Å; A116-W129 VanDerWaalsContact CA-O 3.32Å; A116-W129 WeakPolarHBondContact CA-O 3.48Å; A116-W129 WeakPolarHBondContact CB-O 3.47Å
117C97.4Very high97.3Very high0 Ų025.5 Ų25.50%013%0.133CC..EExtended strand (participates in β ladder)trans-80.3136.4163.6179.30000108.7Y110 W129Y110-C117 HydrophobicContact CD2-CB 4.33Å; C117-W129 HydrophobicContact CB-CB 4.22Å; C117-W129 PolarHBondContact N-O 2.87Å; C117-W129 VanDerWaalsContact O-CD1 3.31Å; C117-W129 PolarHBondContact O-N 2.86Å
118I98.3Very high97.2Very high0 Ų025.4 Ų25.40%013%0.133CC..EExtended strand (participates in β ladder)trans-116.4133.4175.6-54.1167.9000106.5M108 H109 N111 I114 V126 R127 M160 L167 L181M108-I118 WeakPolarHBondContact CA-O 3.49Å; H109-I118 PolarHBondContact N-O 2.84Å; H109-I118 PolarHBondContact O-N 2.83Å; N111-I118 HydrophobicContact CB-CD1 4.03Å; I114-I118 HydrophobicContact CD1-CD1 4.46Å; I118-V126 HydrophobicContact CG2-CG1 3.64Å; I118-R127 CarbonylContact C-O 3.55Å; I118-R127 VanDerWaalsContact CA-O 3.31Å; I118-R127 WeakPolarHBondContact CA-O 3.14Å; I118-M160 VanDerWaalsContact C-CE 3.5Å; I118-M160 HydrophobicContact CB-CE 4.21Å; I118-M160 HydrophobicContact CG2-CE 4.04Å; I118-M160 HydrophobicContact CG2-SD 4.05Å; I118-M160 WeakPolarHBondContact O-CE 3.41Å; I118-L167 HydrophobicContact CD1-CD1 4.31Å; I118-L167 HydrophobicContact CG2-CD1 4.28Å; I118-L167 HydrophobicContact CG2-CD2 4.14Å; I118-L181 HydrophobicContact CD1-CD1 4.06Å; I118-L181 HydrophobicContact CD1-CD2 3.64Å
119T98.6Very high97.1Very high0 Ų025.7 Ų25.70%013%0.133CC..EExtended strand (participates in β ladder)trans-121.6135.2176.861.80000110.2L85 I105 M108 V126 R127 W129L85-T119 HydrophobicContact CD1-CG2 3.99Å; L85-T119 HydrophobicContact CD2-CG2 4.2Å; I105-T119 HydrophobicContact CD1-CG2 4.3Å; I105-T119 HydrophobicContact CG2-CG2 3.97Å; M108-T119 HydrophobicContact CE-CG2 4.3Å; M108-T119 HydrophobicContact CG-CG2 4.07Å; M108-T119 HydrophobicContact SD-CG2 4.46Å; T119-V126 CarbonylContact O-C 3.59Å; T119-V126 VanDerWaalsContact O-CA 3.25Å; T119-V126 WeakPolarHBondContact O-CA 3.19Å; T119-R127 PolarHBondContact N-O 2.86Å; T119-R127 PolarHBondContact O-N 3.38Å; T119-W129 PolarHBondContact OG1-NE1 2.97Å
120G98.6Very high96.9Very high0 Ų027.3 Ų27.30%014%0.143CC..EExtended strand (participates in β ladder)trans-104.1132.2166.200000110.2S106 T107S106-G120 PolarHBondContact N-O 3.23Å; S106-G120 PolarHBondContact OG-O 2.69Å; T107-G120 PolarHBondContact N-O 2.81Å; T107-G120 PolarHBondContact O-N 2.76Å
121S98.5Very high96.6Very high0 Ų026.1 Ų26.10%014%0.14CC..EExtended strand (participates in β ladder)trans-124.6155.8-174.6171.90000113.6R103 A104 D123 C124 T125 V157R103-S121 PolarHBondContact O-OG 2.83Å; A104-S121 VanDerWaalsContact O-CA 3.26Å; A104-S121 WeakPolarHBondContact O-CA 3.33Å; A104-S121 WeakPolarHBondContact O-CB 3.31Å; A104-S121 PolarHBondContact O-OG 2.92Å; S121-D123 WeakPolarHBondContact CB-OD1 3.13Å; S121-D123 PolarHBondContact O-N 2.85Å; S121-D123 VanDerWaalsContact OG-CG 3.22Å; S121-D123 PolarHBondContact OG-N 2.86Å; S121-D123 VanDerWaalsContact OG-N 3.09Å; S121-D123 PolarHBondContact OG-OD1 2.89Å; S121-D123 VanDerWaalsContact OG-OD1 3.12Å; S121-C124 PolarHBondContact O-N 2.8Å; S121-T125 PolarHBondContact N-O 2.93Å; S121-V157 PolarHBondContact O-N 2.95Å
122W98.6Very high96Very high80 Ų8033 Ų3330%0.30317%0.165SC..THydrogen-bonded Turntrans-68.3-3.9168.8-67.5-3000113.8L81 R103 A104 C124 T156L81-W122 HydrophobicContact CD1-CH2 3.98Å; L81-W122 HydrophobicContact CD1-CZ3 3.76Å; R103-W122 HydrophobicContact CB-CB 4.04Å; R103-W122 WeakPolarHBondContact CD-O 3.27Å; A104-W122 HydrophobicContact CB-CB 4.38Å; A104-W122 HydrophobicContact CB-CD2 3.66Å; A104-W122 HydrophobicContact CB-CE3 3.45Å; A104-W122 VanDerWaalsContact CB-CE3 3.45Å; A104-W122 HydrophobicContact CB-CG 4.09Å; A104-W122 HydrophobicContact CB-CH2 4.46Å; A104-W122 HydrophobicContact CB-CZ3 3.88Å; A104-W122 PolarHBondContact O-N 3.35Å; W122-C124 PolarHBondContact O-N 3.07Å; W122-T156 HydrophobicContact CB-CG2 4.33Å; W122-T156 VanDerWaalsContact O-CG2 3.28Å; W122-T156 WeakPolarHBondContact O-CG2 3.41Å
123D97.9Very high95.4Very high13 Ų1330.6 Ų30.67%0.0715%0.151CC..THydrogen-bonded Turntrans-806.8167.572.13.2000113.1L102 R103 S121 T125 R127 R152L102-D123 HydrophobicContact CB-CB 3.95Å; L102-D123 PolarHBondContact N-OD2 3.34Å; R103-D123 HydrophobicContact CB-CB 4.07Å; R103-D123 HydrophobicContact CG-CB 4.05Å; S121-D123 WeakPolarHBondContact CB-OD1 3.13Å; S121-D123 PolarHBondContact O-N 2.85Å; S121-D123 VanDerWaalsContact OG-CG 3.22Å; S121-D123 PolarHBondContact OG-N 2.86Å; S121-D123 VanDerWaalsContact OG-N 3.09Å; S121-D123 PolarHBondContact OG-OD1 2.89Å; S121-D123 VanDerWaalsContact OG-OD1 3.12Å; D123-T125 VanDerWaalsContact C-N 3.33Å; D123-T125 VanDerWaalsContact CG-OG1 3.28Å; D123-T125 WeakPolarHBondContact OD1-CB 3.49Å; D123-T125 VanDerWaalsContact OD1-CG2 3.31Å; D123-T125 WeakPolarHBondContact OD1-CG2 3.38Å; D123-T125 PolarHBondContact OD1-N 2.99Å; D123-T125 PolarHBondContact OD1-OG1 2.85Å; D123-T125 PolarHBondContact OD2-OG1 2.81Å; D123-R127 IonicContact OD2-CZ 3.03Å; D123-R127 IonicContact OD2-NE 3.59Å; D123-R127 IonicContact OD2-NH2 3.68Å; D123-R127 PolarHBondContact OD2-NH2 3.07Å; D123-R152 PolarHBondContact O-NH1 3.04Å; D123-R152 PolarHBondContact O-NH2 2.78Å
124C98.4Very high93.9Very high25 Ų2530 Ų3017%0.16915%0.153CC..SBendtrans6335.1-174.7-43.70000112.6S121 W122 Q153 T156S121-C124 PolarHBondContact O-N 2.8Å; W122-C124 PolarHBondContact O-N 3.07Å; C124-Q153 PolarHBondContact O-N 2.87Å; C124-T156 PolarHBondContact SG-N 2.93Å
125T98.2Very high92.2Very high3 Ų331 Ų312%0.01816%0.162CC..EExtended strand (participates in β ladder)trans-118.6148.7172.771.20000112.5S121 D123 R127 V150 H151S121-T125 PolarHBondContact N-O 2.93Å; D123-T125 VanDerWaalsContact C-N 3.33Å; D123-T125 VanDerWaalsContact CG-OG1 3.28Å; D123-T125 WeakPolarHBondContact OD1-CB 3.49Å; D123-T125 VanDerWaalsContact OD1-CG2 3.31Å; D123-T125 WeakPolarHBondContact OD1-CG2 3.38Å; D123-T125 PolarHBondContact OD1-N 2.99Å; D123-T125 PolarHBondContact OD1-OG1 2.85Å; D123-T125 PolarHBondContact OD2-OG1 2.81Å; T125-R127 PolarHBondContact OG1-NE 3.37Å; T125-R127 VanDerWaalsContact OG1-NE 3.17Å; T125-V150 HydrophobicContact CG2-CG1 3.67Å; T125-H151 WeakPolarHBondContact CA-O 3.35Å
126V98.5Very high90.2Very high0 Ų030.9 Ų30.90%018%0.177CC..EExtended strand (participates in β ladder)trans-105.2131.5155.4168.40000107.2I118 T119 H151 Q153 V157 L167 V169I118-V126 HydrophobicContact CG2-CG1 3.64Å; T119-V126 CarbonylContact O-C 3.59Å; T119-V126 VanDerWaalsContact O-CA 3.25Å; T119-V126 WeakPolarHBondContact O-CA 3.19Å; V126-H151 HydrophobicContact CB-CB 4.42Å; V126-H151 PolarHBondContact N-O 3.1Å; V126-H151 PolarHBondContact O-N 3.12Å; V126-Q153 HydrophobicContact CG2-CG 3.86Å; V126-V157 HydrophobicContact CG2-CG2 4.13Å; V126-L167 HydrophobicContact CG1-CD2 3.84Å; V126-V169 HydrophobicContact CG2-CG1 4.03Å; V126-V169 HydrophobicContact CG2-CG2 3.92Å
127R97.7Very high88.2Confident3 Ų335.4 Ų35.41%0.01121%0.209CC..EExtended strand (participates in β ladder)trans-123.6145178.7-54.8-169.2-173.4-177.37.9110.8S100 I118 T119 D123 T125 W129 K144 A147 S149 V150S100-R127 PolarHBondContact O-NH1 2.56Å; I118-R127 CarbonylContact C-O 3.55Å; I118-R127 VanDerWaalsContact CA-O 3.31Å; I118-R127 WeakPolarHBondContact CA-O 3.14Å; T119-R127 PolarHBondContact N-O 2.86Å; T119-R127 PolarHBondContact O-N 3.38Å; D123-R127 IonicContact OD2-CZ 3.03Å; D123-R127 IonicContact OD2-NE 3.59Å; D123-R127 IonicContact OD2-NH2 3.68Å; D123-R127 PolarHBondContact OD2-NH2 3.07Å; T125-R127 PolarHBondContact OG1-NE 3.37Å; T125-R127 VanDerWaalsContact OG1-NE 3.17Å; R127-W129 HydrophobicContact CB-CZ2 3.8Å; R127-W129 HydrophobicContact CG-CZ2 4.33Å; R127-K144 VanDerWaalsContact NH1-C 3.35Å; R127-K144 PolarHBondContact NH1-O 3.46Å; R127-A147 HydrophobicContact CB-CB 3.87Å; R127-A147 HydrophobicContact CG-CB 4.39Å; R127-S149 WeakPolarHBondContact CA-O 3.39Å; R127-V150 HydrophobicContact CG-CB 4.4Å; R127-V150 HydrophobicContact CG-CG1 4.16Å; R127-V150 HydrophobicContact CG-CG2 3.99Å
128I97Very high86Confident6 Ų636.8 Ų36.83%0.03122%0.218CC..EExtended strand (participates in β ladder)trans-111.2130.3177.3-56.5-178.6000108I114 A116 Q148 S149 L181 M184I114-I128 HydrophobicContact CD1-CG2 4.31Å; A116-I128 HydrophobicContact CB-CG2 3.59Å; I128-Q148 WeakPolarHBondContact O-CB 3.48Å; I128-Q148 PolarHBondContact O-N 2.93Å; I128-S149 PolarHBondContact N-O 3.15Å; I128-S149 VanDerWaalsContact N-O 3.1Å; I128-L181 HydrophobicContact CD1-CD2 4.37Å; I128-M184 HydrophobicContact CD1-CE 4.43Å; I128-M184 HydrophobicContact CD1-CG 4.04Å
129W95.7Very high83.8Confident5 Ų542.5 Ų42.52%0.01925%0.249CC..EExtended strand (participates in β ladder)trans-125.7132.4-174.6-46.185.8000109.5L85 A116 C117 T119 R127 P131 G145 A147L85-W129 HydrophobicContact CD2-CB 4.19Å; L85-W129 HydrophobicContact CD2-CD2 3.45Å; L85-W129 VanDerWaalsContact CD2-CD2 3.45Å; L85-W129 HydrophobicContact CD2-CE3 3.9Å; L85-W129 HydrophobicContact CD2-CG 3.57Å; L85-W129 HydrophobicContact CD2-CZ2 4.24Å; L85-W129 HydrophobicContact CD2-CZ3 4.46Å; A116-W129 CarbonylContact C-O 3.6Å; A116-W129 VanDerWaalsContact CA-O 3.32Å; A116-W129 WeakPolarHBondContact CA-O 3.48Å; A116-W129 WeakPolarHBondContact CB-O 3.47Å; C117-W129 HydrophobicContact CB-CB 4.22Å; C117-W129 PolarHBondContact N-O 2.87Å; C117-W129 VanDerWaalsContact O-CD1 3.31Å; C117-W129 PolarHBondContact O-N 2.86Å; T119-W129 PolarHBondContact OG1-NE1 2.97Å; R127-W129 HydrophobicContact CB-CZ2 3.8Å; R127-W129 HydrophobicContact CG-CZ2 4.33Å; W129-P131 WeakPolarHBondContact O-CD 3.25Å; W129-G145 WeakPolarHBondContact CZ3-O 3.17Å; W129-A147 HydrophobicContact CD2-CB 3.9Å; W129-A147 VanDerWaalsContact CE3-CA 3.44Å; W129-A147 HydrophobicContact CE3-CB 3.72Å; W129-A147 HydrophobicContact CH2-CB 3.78Å; W129-A147 HydrophobicContact CZ2-CB 3.96Å; W129-A147 HydrophobicContact CZ3-CB 3.64Å
130D92.4Very high81.7Confident66 Ų6645.3 Ų45.335%0.35327%0.272SS..  trans-90.3108.3165.1-178.1-8.5000108.1R132 A133D130-R132 PolarHBondContact O-N 3.43Å; D130-R132 VanDerWaalsContact O-N 3.16Å; D130-R132 WeakPolarHBondContact OD1-CB 3.39Å; D130-R132 PolarHBondContact OD1-N 2.88Å; D130-A133 HydrophobicContact CB-CB 4.05Å; D130-A133 PolarHBondContact O-N 3.24Å
131P90.2Very high79.7Confident8 Ų851.9 Ų51.95%0.05231%0.312CS..THydrogen-bonded Turntrans-67.6-11.4-179.229-34.7000113.3L87 L98 Y110 W129L87-P131 HydrophobicContact CD1-CB 4.08Å; L98-P131 HydrophobicContact CD1-CB 4.16Å; Y110-P131 HydrophobicContact CE2-CG 4.07Å; W129-P131 WeakPolarHBondContact O-CD 3.25Å
132R86.4Confident78.2Confident151 Ų15154.8 Ų54.857%0.5733%0.328SS*.THydrogen-bonded Turntrans-94.9-13.9179.4-53.9176.4-177157.94.6112.8D130 S134D130-R132 PolarHBondContact O-N 3.43Å; D130-R132 VanDerWaalsContact O-N 3.16Å; D130-R132 WeakPolarHBondContact OD1-CB 3.39Å; D130-R132 PolarHBondContact OD1-N 2.88Å; R132-S134 PolarHBondContact O-N 3.46Å
133A81Confident77.3Confident43 Ų4356.1 Ų56.136%0.35535%0.35SS..SBendtrans-65.8132.3176.400000109.5D130D130-A133 HydrophobicContact CB-CB 4.05Å; D130-A133 PolarHBondContact O-N 3.24Å
134S63.6Low76.5Confident77 Ų7759.4 Ų59.454%0.53836%0.363SS..  trans-66.4139.617564.90000109.8R132 A136 S137R132-S134 PolarHBondContact O-N 3.46Å; S134-A136 PolarHBondContact O-N 2.89Å; S134-S137 PolarHBondContact O-N 2.79Å
135V59.4Low75.9Confident71 Ų7158.5 Ų58.543%0.4336%0.358SS..G310 helixtrans-52.8-29.9176.8179.60000111.5S137 S138V135-S137 PolarHBondContact O-N 3.03Å; V135-S138 PolarHBondContact O-N 3.3Å; V135-S138 PolarHBondContact O-OG 3.16Å
136A52.1Low75.5Confident93 Ų9359 Ų5977%0.76936%0.363SS*.G310 helixtrans-64.5-22.5177.300000114.5S134S134-A136 PolarHBondContact O-N 2.89Å
137S53.5Low75.2Confident99 Ų9959.2 Ų59.269%0.69237%0.365SS*.G310 helixtrans-84.5-16.3178-173.30000113.1S134 V135S134-S137 PolarHBondContact O-N 2.79Å; V135-S137 PolarHBondContact O-N 3.03Å
138S52.3Low75Confident29 Ų2964.9 Ų64.920%0.20339%0.392CS..SBendtrans-108.7103.6-177.377.20000108.2V135 A140 G146V135-S138 PolarHBondContact O-N 3.3Å; V135-S138 PolarHBondContact O-OG 3.16Å; S138-A140 PolarHBondContact O-N 3.22Å; S138-G146 WeakPolarHBondContact CB-O 3.12Å
139N51.8Low74.8Confident121 Ų12166 Ų6665%0.64740%0.4SS*.  trans-6490.4171.8-80.9-21.7000107.8T141 D142N139-T141 PolarHBondContact O-N 2.78Å; N139-D142 WeakPolarHBondContact O-CB 3.39Å; N139-D142 PolarHBondContact O-N 3.33Å; N139-D142 VanDerWaalsContact O-OD1 3.12Å
140A53.6Low74.9Confident58 Ų5868 Ų6848%0.47941%0.413SS..THydrogen-bonded Turntrans-58.4-9.2-178.300000113.9S138 D142S138-A140 PolarHBondContact O-N 3.22Å; A140-D142 VanDerWaalsContact C-N 3.34Å
141T57.1Low75.1Confident138 Ų13865.9 Ų65.985%0.84740%0.401SS*.THydrogen-bonded Turntrans-81.2-9.5173.455.70000113.9N139N139-T141 PolarHBondContact O-N 2.78Å
142D67.9Low75.4Confident62 Ų6272.9 Ų72.933%0.33243%0.426SS..SBendtrans-74.1162.5174.275.70.6000111.6N139 A140 K144 G145N139-D142 WeakPolarHBondContact O-CB 3.39Å; N139-D142 PolarHBondContact O-N 3.33Å; N139-D142 VanDerWaalsContact O-OD1 3.12Å; A140-D142 VanDerWaalsContact C-N 3.34Å; D142-K144 PolarHBondContact O-N 2.8Å; D142-K144 WeakPolarHBondContact OD1-CA 3.38Å; D142-K144 VanDerWaalsContact OD1-CB 3.25Å; D142-K144 WeakPolarHBondContact OD1-CB 3.44Å; D142-K144 PolarHBondContact OD1-N 2.88Å; D142-G145 PolarHBondContact O-N 2.86Å; D142-G145 PolarHBondContact OD1-N 2.89Å
143S78.2Confident76Confident108 Ų10866.1 Ų66.176%0.75540%0.401SS*.THydrogen-bonded Turntrans-61.8-7175.856.50000113.5
144K82.1Confident76.8Confident82 Ų8267.3 Ų67.336%0.35741%0.405SS..THydrogen-bonded Turntrans-87.5-15.5175.7-50.4-175.8179.5179.60112.7R127 D142 G146 A147 Q148 V150R127-K144 VanDerWaalsContact NH1-C 3.35Å; R127-K144 PolarHBondContact NH1-O 3.46Å; D142-K144 PolarHBondContact O-N 2.8Å; D142-K144 WeakPolarHBondContact OD1-CA 3.38Å; D142-K144 VanDerWaalsContact OD1-CB 3.25Å; D142-K144 WeakPolarHBondContact OD1-CB 3.44Å; D142-K144 PolarHBondContact OD1-N 2.88Å; K144-G146 PolarHBondContact O-N 3.09Å; K144-A147 HydrophobicContact CB-CB 4.33Å; K144-A147 VanDerWaalsContact CD-O 3.32Å; K144-A147 WeakPolarHBondContact CD-O 3.24Å; K144-A147 WeakPolarHBondContact O-CB 3.35Å; K144-A147 PolarHBondContact O-N 2.9Å; K144-A147 VanDerWaalsContact O-N 3.08Å; K144-Q148 PolarHBondContact NZ-O 3.31Å; K144-V150 HydrophobicContact CB-CG2 3.81Å; K144-V150 HydrophobicContact CG-CG2 3.9Å
145G85.4Confident78.4Confident5 Ų564.7 Ų64.75%0.05239%0.387CS..THydrogen-bonded Turntrans57.431.3-179.100000112.3G99 S100 W129 D142G99-G145 CarbonylContact C-O 3.57Å; G99-G145 WeakPolarHBondContact CA-O 3.33Å; S100-G145 PolarHBondContact N-O 2.97Å; W129-G145 WeakPolarHBondContact CZ3-O 3.17Å; D142-G145 PolarHBondContact O-N 2.86Å; D142-G145 PolarHBondContact OD1-N 2.89Å
146G89.2Confident80.3Confident13 Ų1362.7 Ų62.713%0.13438%0.375CS..THydrogen-bonded Turntrans93.5-5.4-177.700000116.2S138 K144S138-G146 WeakPolarHBondContact CB-O 3.12Å; K144-G146 PolarHBondContact O-N 3.09Å
147A93.3Very high82.5Confident6 Ų658.2 Ų58.25%0.0534%0.338CS..  trans-69.5149.4178.200000112.5R127 W129 K144 S149 V150R127-A147 HydrophobicContact CB-CB 3.87Å; R127-A147 HydrophobicContact CG-CB 4.39Å; W129-A147 HydrophobicContact CD2-CB 3.9Å; W129-A147 VanDerWaalsContact CE3-CA 3.44Å; W129-A147 HydrophobicContact CE3-CB 3.72Å; W129-A147 HydrophobicContact CH2-CB 3.78Å; W129-A147 HydrophobicContact CZ2-CB 3.96Å; W129-A147 HydrophobicContact CZ3-CB 3.64Å; K144-A147 HydrophobicContact CB-CB 4.33Å; K144-A147 VanDerWaalsContact CD-O 3.32Å; K144-A147 WeakPolarHBondContact CD-O 3.24Å; K144-A147 WeakPolarHBondContact O-CB 3.35Å; K144-A147 PolarHBondContact O-N 2.9Å; K144-A147 VanDerWaalsContact O-N 3.08Å; A147-S149 VanDerWaalsContact C-N 3.35Å; A147-V150 HydrophobicContact CB-CG2 4.28Å
148Q92.3Very high84.6Confident122 Ų12257.1 Ų57.157%0.5732%0.319SS*.SBendtrans-63.5-44.4173.5-173.1-175.156.700110.6I128 K144I128-Q148 WeakPolarHBondContact O-CB 3.48Å; I128-Q148 PolarHBondContact O-N 2.93Å; K144-Q148 PolarHBondContact NZ-O 3.31Å
149S94Very high86.8Confident28 Ų2856.3 Ų56.320%0.19631%0.313CS..EExtended strand (participates in β ladder)trans-147.7155.9178.263.10000112.3R127 I128 A147 H151R127-S149 WeakPolarHBondContact CA-O 3.39Å; I128-S149 PolarHBondContact N-O 3.15Å; I128-S149 VanDerWaalsContact N-O 3.1Å; A147-S149 VanDerWaalsContact C-N 3.35Å; S149-H151 WeakPolarHBondContact CB-NE2 3.43Å; S149-H151 PolarHBondContact OG-NE2 2.98Å
150V96.2Very high89.1Confident47 Ų4750.7 Ų50.729%0.28528%0.283SS..EExtended strand (participates in β ladder)trans-133.3128.3-177.5-178.20000109.1T125 R127 K144 A147T125-V150 HydrophobicContact CG2-CG1 3.67Å; R127-V150 HydrophobicContact CG-CB 4.4Å; R127-V150 HydrophobicContact CG-CG1 4.16Å; R127-V150 HydrophobicContact CG-CG2 3.99Å; K144-V150 HydrophobicContact CB-CG2 3.81Å; K144-V150 HydrophobicContact CG-CG2 3.9Å; A147-V150 HydrophobicContact CB-CG2 4.28Å
151H97.4Very high91.2Very high23 Ų2348.1 Ų48.111%0.10626%0.261CS..EExtended strand (participates in β ladder)trans-126.1115-172.4-56.5-67.8000110.2T125 V126 S149 Q153 W179 M184T125-H151 WeakPolarHBondContact CA-O 3.35Å; V126-H151 HydrophobicContact CB-CB 4.42Å; V126-H151 PolarHBondContact N-O 3.1Å; V126-H151 PolarHBondContact O-N 3.12Å; S149-H151 WeakPolarHBondContact CB-NE2 3.43Å; S149-H151 PolarHBondContact OG-NE2 2.98Å; H151-Q153 PolarHBondContact O-NE2 2.92Å; H151-W179 HydrophobicContact CB-CH2 4.17Å; H151-W179 HydrophobicContact CB-CZ3 4.43Å; H151-M184 HydrophobicContact CB-CE 4.2Å; H151-M184 VanDerWaalsContact CD2-CE 3.48Å; H151-M184 WeakPolarHBondContact CD2-CE 3.35Å; H151-M184 WeakPolarHBondContact CE1-CB 3.44Å; H151-M184 PolarHBondContact CE1-O 2.79Å; H151-M184 VanDerWaalsContact CE1-O 3.31Å; H151-M184 PolarHBondContact ND1-O 2.81Å; H151-M184 VanDerWaalsContact ND1-O 3.12Å
152R97.5Very high93.2Very high155 Ų15541.9 Ų41.959%0.58522%0.223SC*.EExtended strand (participates in β ladder)trans-69138-177.9-65.8-59.6-61.1172.70.6111.2D123D123-R152 PolarHBondContact O-NH1 3.04Å; D123-R152 PolarHBondContact O-NH2 2.78Å
153Q97.9Very high94.6Very high9 Ų940.6 Ų40.64%0.04222%0.216CC..  trans-111.2153.7173.9-51-55.4-53.400109.6C124 V126 H151 S155 V157 V169 T171 W179C124-Q153 PolarHBondContact O-N 2.87Å; V126-Q153 HydrophobicContact CG2-CG 3.86Å; H151-Q153 PolarHBondContact O-NE2 2.92Å; Q153-S155 PolarHBondContact O-N 3.02Å; Q153-V157 HydrophobicContact CB-CG2 4.2Å; Q153-V157 HydrophobicContact CG-CG2 3.67Å; Q153-V169 HydrophobicContact CG-CG1 4.4Å; Q153-T171 HydrophobicContact CB-CG2 4.38Å; Q153-W179 VanDerWaalsContact NE2-CZ2 3.3Å
154P97.6Very high95.4Very high67 Ų6742.7 Ų42.744%0.43521%0.207SC..SBendtrans-60.6-27.4-179.3-25.634.2000114.4L177P154-L177 HydrophobicContact CG-CD1 4.34Å; P154-L177 HydrophobicContact CG-CD2 4.07Å
155S98.2Very high96.1Very high22 Ų2240.5 Ų40.515%0.15420%0.199CC..SBendtrans-154-178.5177.760.40000110Q153 V157 T171 A172 G173Q153-S155 PolarHBondContact O-N 3.02Å; S155-V157 PolarHBondContact O-N 2.95Å; S155-T171 WeakPolarHBondContact OG-CB 3.18Å; S155-T171 PolarHBondContact OG-OG1 3.48Å; S155-T171 VanDerWaalsContact OG-OG1 3.08Å; S155-A172 PolarHBondContact OG-N 2.97Å; S155-G173 PolarHBondContact OG-N 2.86Å
156T98.4Very high96.6Very high29 Ų2943 Ų4318%0.17821%0.209CC..  trans-54.6136.7179.759.40000111W122 C124 Y158 T171 A172W122-T156 HydrophobicContact CB-CG2 4.33Å; W122-T156 VanDerWaalsContact O-CG2 3.28Å; W122-T156 WeakPolarHBondContact O-CG2 3.41Å; C124-T156 PolarHBondContact SG-N 2.93Å; T156-Y158 WeakPolarHBondContact OG1-CE1 3.28Å; T156-T171 CarbonylContact O-C 3.56Å; T156-T171 WeakPolarHBondContact O-CA 3.27Å; T156-T171 VanDerWaalsContact O-CB 3.31Å; T156-T171 WeakPolarHBondContact O-CB 3.35Å; T156-A172 PolarHBondContact O-N 2.85Å; T156-A172 WeakPolarHBondContact OG1-CB 2.97Å
157V98.7Very high97.1Very high0 Ų042.3 Ų42.30%020%0.203CC..EExtended strand (participates in β ladder)trans-77.5134.9175.6-176.20000108.1S106 T107 S121 V126 Q153 S155 V169S106-V157 PolarHBondContact OG-O 2.53Å; T107-V157 HydrophobicContact CG2-CG1 3.76Å; S121-V157 PolarHBondContact O-N 2.95Å; V126-V157 HydrophobicContact CG2-CG2 4.13Å; Q153-V157 HydrophobicContact CB-CG2 4.2Å; Q153-V157 HydrophobicContact CG-CG2 3.67Å; S155-V157 PolarHBondContact O-N 2.95Å; V157-V169 HydrophobicContact CB-CG1 4.4Å; V157-V169 HydrophobicContact CG1-CG1 3.68Å; V157-V169 HydrophobicContact CG2-CG1 3.91Å
158Y98.3Very high97.4Very high76 Ų7642 Ų4230%0.29820%0.201SC..EExtended strand (participates in β ladder)trans-115.5-28.8177-77.8-12.1000113.1T156 G170 A172 Q198T156-Y158 WeakPolarHBondContact OG1-CE1 3.28Å; Y158-G170 PolarHBondContact N-O 2.93Å; Y158-A172 HydrophobicContact CD2-CB 4.17Å; Y158-A172 HydrophobicContact CE1-CB 4.1Å; Y158-A172 HydrophobicContact CE2-CB 3.52Å; Y158-A172 VanDerWaalsContact CZ-CB 3.48Å; Y158-Q198 HydrophobicContact CD2-CG 4.08Å; Y158-Q198 HydrophobicContact CE2-CG 3.99Å
159T98.6Very high97.7Very high11 Ų1136.2 Ų36.27%0.06717%0.173CC..EExtended strand (participates in β ladder)trans-157.8150.7-179.7-176.80000109.1G170 T199 C201 I202T159-G170 PolarHBondContact N-O 2.87Å; T159-G170 PolarHBondContact O-N 2.93Å; T159-T199 HydrophobicContact CG2-CG2 4.08Å; T159-C201 WeakPolarHBondContact OG1-CA 3.4Å; T159-I202 HydrophobicContact CG2-CB 3.97Å; T159-I202 HydrophobicContact CG2-CD1 3.91Å; T159-I202 HydrophobicContact CG2-CG1 3.64Å; T159-I202 PolarHBondContact OG1-N 3.08Å
160M98.6Very high97.9Very high4 Ų435 Ų352%0.0217%0.165CC..EExtended strand (participates in β ladder)trans-154.1160.817269.8-170.4-174.400110.2T107 M108 H109 I118 L167 V168T107-M160 HydrophobicContact CG2-CB 4.23Å; T107-M160 HydrophobicContact CG2-CE 4.16Å; T107-M160 HydrophobicContact CG2-CG 3.63Å; T107-M160 HydrophobicContact CG2-SD 3.86Å; T107-M160 VanDerWaalsContact O-CE 3.31Å; T107-M160 WeakPolarHBondContact O-CE 3.21Å; M108-M160 VanDerWaalsContact C-CE 3.45Å; H109-M160 HydrophobicContact CB-CE 4.14Å; I118-M160 VanDerWaalsContact C-CE 3.5Å; I118-M160 HydrophobicContact CB-CE 4.21Å; I118-M160 HydrophobicContact CG2-CE 4.04Å; I118-M160 HydrophobicContact CG2-SD 4.05Å; I118-M160 WeakPolarHBondContact O-CE 3.41Å; M160-L167 HydrophobicContact CB-CD1 4.33Å; M160-L167 HydrophobicContact SD-CD1 4.47Å; M160-V168 CarbonylContact C-O 3.55Å; M160-V168 WeakPolarHBondContact CA-O 3.49Å; M160-V168 WeakPolarHBondContact CB-O 3.47Å
161D98.5Very high98Very high4 Ų432.7 Ų32.72%0.02115%0.151CC..EExtended strand (participates in β ladder)trans-152.1160.8167.2-169.933.8000109.5H109 V168 I202 Q203 C204H109-D161 IonicContact CD2-OD1 2.71Å; H109-D161 PolarHBondContact CD2-OD1 3.36Å; H109-D161 IonicContact CE1-OD1 2.7Å; H109-D161 IonicContact CG-OD1 3.85Å; H109-D161 IonicContact NE2-OD1 3.09Å; H109-D161 PolarHBondContact NE2-OD1 3.05Å; D161-V168 PolarHBondContact N-O 2.79Å; D161-V168 PolarHBondContact O-N 3Å; D161-I202 HydrophobicContact CB-CG2 4.5Å; D161-Q203 PolarHBondContact OD1-NE2 2.8Å; D161-Q203 PolarHBondContact OD2-NE2 2.83Å; D161-C204 WeakPolarHBondContact OD2-CB 3.2Å; D161-C204 PolarHBondContact OD2-N 3.16Å
162S98.2Very high98Very high6 Ų632.9 Ų32.94%0.04216%0.157CC..EExtended strand (participates in β ladder)trans-136.7145.7176.474.20000112.4H109 N111 Q166H109-S162 PolarHBondContact CE1-O 3.38Å; H109-S162 PolarHBondContact CE1-OG 3Å; H109-S162 PolarHBondContact ND1-OG 3.35Å; N111-S162 PolarHBondContact ND2-OG 3.11Å; S162-Q166 CarbonylContact C-O 3.55Å; S162-Q166 WeakPolarHBondContact CA-O 3.27Å; S162-Q166 WeakPolarHBondContact CB-O 3.48Å
163I97.6Very high98Very high36 Ų3627.1 Ų27.119%0.18515%0.145CC..EExtended strand (participates in β ladder)trans-136.9127.5174.1-171.661.3000109.6N165 Q166 C204 F225I163-N165 PolarHBondContact O-N 3.09Å; I163-N165 VanDerWaalsContact O-N 3.16Å; I163-Q166 PolarHBondContact N-O 3.28Å; I163-Q166 PolarHBondContact O-N 2.87Å; I163-C204 HydrophobicContact CB-CB 3.71Å; I163-C204 HydrophobicContact CG2-CB 3.56Å; I163-F225 HydrophobicContact CG2-CE2 3.83Å; I163-F225 HydrophobicContact CG2-CZ 4.26Å
164R96Very high97.9Very high152 Ų15229 Ų2957%0.57415%0.152SC*.THydrogen-bonded Turntrans53.9-118.5-172-55.6172.4-175.3162.96.3110N111 N207N111-R164 PolarHBondContact ND2-O 3.22Å; R164-N207 PolarHBondContact NH2-O 3.07Å
165N96.2Very high97.9Very high36 Ų3628.4 Ų28.419%0.19314%0.143CC..THydrogen-bonded Turntrans-96.43.2178-59-51.4000113.4N113 I163 D180 L181 R182N113-N165 PolarHBondContact ND2-OD1 2.96Å; I163-N165 PolarHBondContact O-N 3.09Å; I163-N165 VanDerWaalsContact O-N 3.16Å; N165-D180 CarbonylContact O-C 3.58Å; N165-D180 WeakPolarHBondContact O-CA 3.45Å; N165-L181 WeakPolarHBondContact O-CB 3.31Å; N165-L181 PolarHBondContact O-N 3.07Å; N165-R182 HydrophobicContact CB-CG 4.14Å; N165-R182 VanDerWaalsContact CG-CD 3.48Å; N165-R182 PolarHBondContact ND2-NE 3.32Å
166Q97.1Very high98Very high56 Ų5627.4 Ų27.426%0.26214%0.136SC..EExtended strand (participates in β ladder)trans-100.3129.8-177.5-62.7-172.248.700110.2S162 I163 W179 F225S162-Q166 CarbonylContact C-O 3.55Å; S162-Q166 WeakPolarHBondContact CA-O 3.27Å; S162-Q166 WeakPolarHBondContact CB-O 3.48Å; I163-Q166 PolarHBondContact N-O 3.28Å; I163-Q166 PolarHBondContact O-N 2.87Å; Q166-W179 WeakPolarHBondContact CA-O 3.39Å; Q166-F225 HydrophobicContact CB-CZ 4.46Å
167L98.6Very high98Very high0 Ų026.1 Ų26.10%013%0.129CC..EExtended strand (participates in β ladder)trans-113.4131.7171.416972.2000108.9I118 V126 M160 V169 I178 W179 L181 M184I118-L167 HydrophobicContact CD1-CD1 4.31Å; I118-L167 HydrophobicContact CG2-CD1 4.28Å; I118-L167 HydrophobicContact CG2-CD2 4.14Å; V126-L167 HydrophobicContact CG1-CD2 3.84Å; M160-L167 HydrophobicContact CB-CD1 4.33Å; M160-L167 HydrophobicContact SD-CD1 4.47Å; L167-V169 HydrophobicContact CD1-CG2 4.42Å; L167-V169 HydrophobicContact CD2-CG2 3.95Å; L167-V169 HydrophobicContact CG-CG2 3.88Å; L167-I178 CarbonylContact O-C 3.56Å; L167-I178 WeakPolarHBondContact O-CA 3.37Å; L167-W179 HydrophobicContact CB-CB 4.23Å; L167-W179 HydrophobicContact CD2-CB 4.5Å; L167-W179 PolarHBondContact N-O 3.35Å; L167-W179 PolarHBondContact O-N 3.46Å; L167-L181 HydrophobicContact CB-CD1 4.46Å; L167-L181 HydrophobicContact CB-CD2 3.83Å; L167-L181 HydrophobicContact CB-CG 4.02Å; L167-L181 HydrophobicContact CD2-CD2 4.15Å; L167-M184 HydrophobicContact CD2-CE 4.28Å
168V98.7Very high97.9Very high0 Ų026.2 Ų26.20%013%0.129CC..EExtended strand (participates in β ladder)trans-113.6126.6176.6-169.10000109M160 D161 V176 L177 I202 Y211 F225M160-V168 CarbonylContact C-O 3.55Å; M160-V168 WeakPolarHBondContact CA-O 3.49Å; M160-V168 WeakPolarHBondContact CB-O 3.47Å; D161-V168 PolarHBondContact N-O 2.79Å; D161-V168 PolarHBondContact O-N 3Å; V168-V176 HydrophobicContact CG1-CG1 3.58Å; V168-L177 CarbonylContact C-O 3.56Å; V168-L177 WeakPolarHBondContact CA-O 3.49Å; V168-I202 HydrophobicContact CB-CG2 4.05Å; V168-I202 HydrophobicContact CG1-CD1 4.09Å; V168-I202 HydrophobicContact CG1-CG2 3.86Å; V168-Y211 HydrophobicContact CG1-CD1 4.34Å; V168-Y211 HydrophobicContact CG1-CD2 4.04Å; V168-Y211 HydrophobicContact CG1-CE1 4.39Å; V168-Y211 HydrophobicContact CG1-CE2 4.07Å; V168-Y211 HydrophobicContact CG1-CG 4.18Å; V168-Y211 HydrophobicContact CG2-CD1 4.12Å; V168-Y211 HydrophobicContact CG2-CG 4.32Å; V168-F225 HydrophobicContact CG2-CE1 3.4Å; V168-F225 HydrophobicContact CG2-CZ 3.55Å
169V98.8Very high97.9Very high0 Ų023.1 Ų23.10%012%0.117CC..EExtended strand (participates in β ladder)trans-122119.8-175.4-173.40000109.4V126 Q153 V157 L167 T171 V176 L177V126-V169 HydrophobicContact CG2-CG1 4.03Å; V126-V169 HydrophobicContact CG2-CG2 3.92Å; Q153-V169 HydrophobicContact CG-CG1 4.4Å; V157-V169 HydrophobicContact CB-CG1 4.4Å; V157-V169 HydrophobicContact CG1-CG1 3.68Å; V157-V169 HydrophobicContact CG2-CG1 3.91Å; L167-V169 HydrophobicContact CD1-CG2 4.42Å; L167-V169 HydrophobicContact CD2-CG2 3.95Å; L167-V169 HydrophobicContact CG-CG2 3.88Å; V169-T171 HydrophobicContact CG1-CG2 4.19Å; V169-V176 CarbonylContact O-C 3.53Å; V169-V176 VanDerWaalsContact O-CA 3.29Å; V169-V176 WeakPolarHBondContact O-CA 3.38Å; V169-L177 HydrophobicContact CB-CB 4.32Å; V169-L177 PolarHBondContact N-O 2.88Å; V169-L177 PolarHBondContact O-N 2.74Å
170G98.5Very high97.9Very high1 Ų123.3 Ų23.31%0.0112%0.117CC..EExtended strand (participates in β ladder)trans-100.4130.9173.200000111.2Y158 T159Y158-G170 PolarHBondContact N-O 2.93Å; T159-G170 PolarHBondContact N-O 2.87Å; T159-G170 PolarHBondContact O-N 2.93Å
171T98.5Very high97.8Very high0 Ų023.8 Ų23.80%012%0.12CC..EExtended strand (participates in β ladder)trans-120.4166.3-172.671.40000113.5Q153 S155 T156 V169 G173 R174 H175 L177 Q198Q153-T171 HydrophobicContact CB-CG2 4.38Å; S155-T171 WeakPolarHBondContact OG-CB 3.18Å; S155-T171 PolarHBondContact OG-OG1 3.48Å; S155-T171 VanDerWaalsContact OG-OG1 3.08Å; T156-T171 CarbonylContact O-C 3.56Å; T156-T171 WeakPolarHBondContact O-CA 3.27Å; T156-T171 VanDerWaalsContact O-CB 3.31Å; T156-T171 WeakPolarHBondContact O-CB 3.35Å; V169-T171 HydrophobicContact CG1-CG2 4.19Å; T171-G173 VanDerWaalsContact C-N 3.26Å; T171-G173 PolarHBondContact O-N 3.07Å; T171-R174 PolarHBondContact O-N 2.84Å; T171-H175 PolarHBondContact N-O 2.84Å; T171-H175 WeakPolarHBondContact OG1-CB 3.31Å; T171-H175 PolarHBondContact OG1-N 3.02Å; T171-H175 PolarHBondContact OG1-ND1 2.79Å; T171-H175 PolarHBondContact OG1-O 2.97Å; T171-L177 HydrophobicContact CG2-CD1 3.67Å; T171-Q198 PolarHBondContact O-NE2 2.83Å; T171-Q198 VanDerWaalsContact O-NE2 3.11Å
172A97.6Very high97.7Very high27 Ų2731.1 Ų31.122%0.22315%0.147CC..THydrogen-bonded Turntrans-60.1-31.9175.300000113.9S155 T156 Y158 R174 Q198S155-A172 PolarHBondContact OG-N 2.97Å; T156-A172 PolarHBondContact O-N 2.85Å; T156-A172 WeakPolarHBondContact OG1-CB 2.97Å; Y158-A172 HydrophobicContact CD2-CB 4.17Å; Y158-A172 HydrophobicContact CE1-CB 4.1Å; Y158-A172 HydrophobicContact CE2-CB 3.52Å; Y158-A172 VanDerWaalsContact CZ-CB 3.48Å; A172-R174 PolarHBondContact O-N 2.87Å; A172-R174 VanDerWaalsContact O-N 3.08Å; A172-Q198 PolarHBondContact O-OE1 2.97Å
173G96.6Very high97.5Very high34 Ų3436.3 Ų36.335%0.35117%0.171SC..THydrogen-bonded Turntrans-75.215173.600000114S155 T171 H175S155-G173 PolarHBondContact OG-N 2.86Å; T171-G173 VanDerWaalsContact C-N 3.26Å; T171-G173 PolarHBondContact O-N 3.07Å; G173-H175 PolarHBondContact O-CE1 3.06Å; G173-H175 PolarHBondContact O-N 3.07Å; G173-H175 PolarHBondContact O-ND1 3.42Å
174R97.1Very high97.4Very high47 Ų4735.8 Ų35.818%0.17717%0.168CC..SBendtrans5910.8-174.3-60.2158.639.870.25.4114.6T171 A172 E192 S193 L195 R196 Y197T171-R174 PolarHBondContact O-N 2.84Å; A172-R174 PolarHBondContact O-N 2.87Å; A172-R174 VanDerWaalsContact O-N 3.08Å; R174-E192 HydrophobicContact CB-CG 4.42Å; R174-E192 IonicContact CZ-OE1 3.71Å; R174-E192 VanDerWaalsContact CZ-OE1 3.32Å; R174-E192 IonicContact NE-OE1 2.8Å; R174-E192 PolarHBondContact NE-OE1 3.26Å; R174-E192 VanDerWaalsContact NE-OE1 3.07Å; R174-E192 IonicContact NH2-OE1 3.93Å; R174-E192 PolarHBondContact NH2-OE1 2.9Å; R174-S193 PolarHBondContact NH2-O 2.77Å; R174-S193 WeakPolarHBondContact O-CB 3.29Å; R174-S193 PolarHBondContact O-N 3.03Å; R174-L195 PolarHBondContact NH1-O 2.84Å; R174-L195 PolarHBondContact NH2-O 2.8Å; R174-R196 PolarHBondContact NH1-O 3.44Å; R174-R196 VanDerWaalsContact NH1-O 3.1Å; R174-Y197 PolarHBondContact NH1-O 3.28Å
175H98Very high97.3Very high55 Ų5536.1 Ų36.126%0.25518%0.175SC..EExtended strand (participates in β ladder)trans-69.4139.4172.6-47.796.2000109.8T171 G173 L177 R191T171-H175 PolarHBondContact N-O 2.84Å; T171-H175 WeakPolarHBondContact OG1-CB 3.31Å; T171-H175 PolarHBondContact OG1-N 3.02Å; T171-H175 PolarHBondContact OG1-ND1 2.79Å; T171-H175 PolarHBondContact OG1-O 2.97Å; G173-H175 PolarHBondContact O-CE1 3.06Å; G173-H175 PolarHBondContact O-N 3.07Å; G173-H175 PolarHBondContact O-ND1 3.42Å; H175-L177 HydrophobicContact CB-CD1 3.86Å; H175-R191 CarbonylContact C-O 3.46Å; H175-R191 WeakPolarHBondContact CA-O 3.33Å
176V98.4Very high97.4Very high1 Ų136.2 Ų36.21%0.00618%0.182CC..EExtended strand (participates in β ladder)trans-114.2111.9166.2-177.90000107.2V168 V169 R191 I202 Y211 L213V168-V176 HydrophobicContact CG1-CG1 3.58Å; V169-V176 CarbonylContact O-C 3.53Å; V169-V176 VanDerWaalsContact O-CA 3.29Å; V169-V176 WeakPolarHBondContact O-CA 3.38Å; V176-R191 HydrophobicContact CB-CB 4.5Å; V176-R191 PolarHBondContact N-O 3.37Å; V176-R191 PolarHBondContact O-N 3.07Å; V176-I202 HydrophobicContact CG1-CD1 4.38Å; V176-I202 HydrophobicContact CG2-CD1 4.48Å; V176-Y211 HydrophobicContact CG1-CE2 3.82Å; V176-L213 HydrophobicContact CG2-CD2 4.18Å
177L98.5Very high97.4Very high3 Ų335.7 Ų35.72%0.01618%0.183CC..EExtended strand (participates in β ladder)trans-102.3133.7178.4-59.493.8000109.5P154 V168 V169 T171 H175 W179 P187 E189 Q190P154-L177 HydrophobicContact CG-CD1 4.34Å; P154-L177 HydrophobicContact CG-CD2 4.07Å; V168-L177 CarbonylContact C-O 3.56Å; V168-L177 WeakPolarHBondContact CA-O 3.49Å; V169-L177 HydrophobicContact CB-CB 4.32Å; V169-L177 PolarHBondContact N-O 2.88Å; V169-L177 PolarHBondContact O-N 2.74Å; T171-L177 HydrophobicContact CG2-CD1 3.67Å; H175-L177 HydrophobicContact CB-CD1 3.86Å; L177-W179 HydrophobicContact CD2-CZ2 4.31Å; L177-P187 HydrophobicContact CD2-CB 4.4Å; L177-P187 HydrophobicContact CD2-CG 3.78Å; L177-E189 WeakPolarHBondContact CA-O 3.33Å; L177-Q190 HydrophobicContact CG-CG 4.3Å
178I98.3Very high97.3Very high2 Ų240.5 Ų40.51%0.0121%0.208CC..EExtended strand (participates in β ladder)trans-111.7124.3175.7-58.6168000106.9L167 P187 L188 E189 Y211 F225L167-I178 CarbonylContact O-C 3.56Å; L167-I178 WeakPolarHBondContact O-CA 3.37Å; I178-P187 CarbonylContact O-C 3.58Å; I178-P187 WeakPolarHBondContact O-CA 3.46Å; I178-L188 HydrophobicContact CG2-CB 4.5Å; I178-L188 HydrophobicContact CG2-CD1 4.35Å; I178-L188 WeakPolarHBondContact O-CB 3.38Å; I178-L188 PolarHBondContact O-N 3.44Å; I178-E189 HydrophobicContact CB-CB 4.29Å; I178-E189 HydrophobicContact CD1-CB 4.24Å; I178-E189 PolarHBondContact N-O 3.38Å; I178-E189 PolarHBondContact O-N 2.64Å; I178-Y211 HydrophobicContact CD1-CE1 4.1Å; I178-F225 HydrophobicContact CD1-CD1 4.11Å; I178-F225 HydrophobicContact CD1-CE1 4.41Å; I178-F225 HydrophobicContact CG2-CD1 4.3Å; I178-F225 HydrophobicContact CG2-CE1 4.34Å
179W98.3Very high97.2Very high11 Ų1143.3 Ų43.34%0.04222%0.221CC..EExtended strand (participates in β ladder)trans-119.4148.4-177.9-63.681.5000110.8H151 Q153 Q166 L167 L177 M184 A186 P187H151-W179 HydrophobicContact CB-CH2 4.17Å; H151-W179 HydrophobicContact CB-CZ3 4.43Å; Q153-W179 VanDerWaalsContact NE2-CZ2 3.3Å; Q166-W179 WeakPolarHBondContact CA-O 3.39Å; L167-W179 HydrophobicContact CB-CB 4.23Å; L167-W179 HydrophobicContact CD2-CB 4.5Å; L167-W179 PolarHBondContact N-O 3.35Å; L167-W179 PolarHBondContact O-N 3.46Å; L177-W179 HydrophobicContact CD2-CZ2 4.31Å; W179-M184 HydrophobicContact CB-CE 4.08Å; W179-M184 HydrophobicContact CB-SD 3.67Å; W179-M184 HydrophobicContact CD2-CE 3.8Å; W179-M184 HydrophobicContact CD2-SD 4.27Å; W179-M184 HydrophobicContact CE3-CE 3.61Å; W179-M184 HydrophobicContact CE3-SD 3.9Å; W179-M184 HydrophobicContact CG-CE 4.04Å; W179-M184 HydrophobicContact CG-SD 4.24Å; W179-M184 HydrophobicContact CZ3-CE 4.27Å; W179-A186 VanDerWaalsContact CZ3-C 3.43Å; W179-P187 HydrophobicContact CD2-CB 4.24Å; W179-P187 HydrophobicContact CD2-CG 4.27Å; W179-P187 HydrophobicContact CE3-CG 4.48Å; W179-P187 HydrophobicContact CH2-CG 3.84Å; W179-P187 HydrophobicContact CZ2-CB 4.39Å; W179-P187 HydrophobicContact CZ2-CG 3.57Å; W179-P187 HydrophobicContact CZ3-CG 4.29Å
180D97.4Very high97.1Very high15 Ų1548.5 Ų48.58%0.0825%0.245CC..EExtended strand (participates in β ladder)trans-92.4114.8163.7-166.7-30.6000108.8N165 R182 Q183 M184 L188N165-D180 CarbonylContact O-C 3.58Å; N165-D180 WeakPolarHBondContact O-CA 3.45Å; D180-R182 PolarHBondContact O-N 3.2Å; D180-R182 VanDerWaalsContact O-N 3.08Å; D180-R182 VanDerWaalsContact OD1-CB 3.28Å; D180-R182 WeakPolarHBondContact OD1-CB 3.22Å; D180-R182 WeakPolarHBondContact OD1-CG 3.1Å; D180-R182 IonicContact OD1-CZ 3.43Å; D180-R182 PolarHBondContact OD1-N 3.03Å; D180-R182 IonicContact OD1-NE 3.33Å; D180-R182 PolarHBondContact OD1-NE 3.33Å; D180-R182 IonicContact OD1-NH2 2.72Å; D180-R182 IonicContact OD2-CZ 2.97Å; D180-R182 IonicContact OD2-NE 2.7Å; D180-R182 PolarHBondContact OD2-NE 3.24Å; D180-R182 IonicContact OD2-NH2 3.81Å; D180-R182 PolarHBondContact OD2-NH2 3.18Å; D180-Q183 HydrophobicContact CB-CB 4.47Å; D180-Q183 CarbonylContact O-C 3.54Å; D180-Q183 PolarHBondContact O-N 3.29Å; D180-M184 PolarHBondContact O-N 2.86Å; D180-M184 VanDerWaalsContact O-SD 3.38Å; D180-L188 HydrophobicContact CB-CD1 3.94Å; D180-L188 HydrophobicContact CB-CD2 4.13Å; D180-L188 HydrophobicContact CB-CG 4.05Å
181L97.3Very high96.9Very high13 Ų1350.2 Ų50.27%0.06825%0.252CS..THydrogen-bonded Turntrans-60.3-18.8179-71.4173.9000113.6N111 I114 I118 I128 N165 L167 M184N111-L181 HydrophobicContact CB-CD1 4.32Å; N111-L181 WeakPolarHBondContact ND2-CD1 3.35Å; I114-L181 HydrophobicContact CD1-CB 4.22Å; I114-L181 HydrophobicContact CD1-CD1 4.16Å; I114-L181 HydrophobicContact CD1-CD2 4.1Å; I114-L181 HydrophobicContact CD1-CG 4.4Å; I114-L181 HydrophobicContact CG1-CD1 4.43Å; I114-L181 HydrophobicContact CG2-CB 4.12Å; I118-L181 HydrophobicContact CD1-CD1 4.06Å; I118-L181 HydrophobicContact CD1-CD2 3.64Å; I128-L181 HydrophobicContact CD1-CD2 4.37Å; N165-L181 WeakPolarHBondContact O-CB 3.31Å; N165-L181 PolarHBondContact O-N 3.07Å; L167-L181 HydrophobicContact CB-CD1 4.46Å; L167-L181 HydrophobicContact CB-CD2 3.83Å; L167-L181 HydrophobicContact CB-CG 4.02Å; L167-L181 HydrophobicContact CD2-CD2 4.15Å; L181-M184 HydrophobicContact CD2-SD 4.15Å
182R95.4Very high96.8Very high159 Ų15956.6 Ų56.660%0.628%0.281SS*.THydrogen-bonded Turntrans-82.6-21.1174.3-56169.9-66173.85.4112.3N165 D180N165-R182 HydrophobicContact CB-CG 4.14Å; N165-R182 VanDerWaalsContact CG-CD 3.48Å; N165-R182 PolarHBondContact ND2-NE 3.32Å; D180-R182 PolarHBondContact O-N 3.2Å; D180-R182 VanDerWaalsContact O-N 3.08Å; D180-R182 VanDerWaalsContact OD1-CB 3.28Å; D180-R182 WeakPolarHBondContact OD1-CB 3.22Å; D180-R182 WeakPolarHBondContact OD1-CG 3.1Å; D180-R182 IonicContact OD1-CZ 3.43Å; D180-R182 PolarHBondContact OD1-N 3.03Å; D180-R182 IonicContact OD1-NE 3.33Å; D180-R182 PolarHBondContact OD1-NE 3.33Å; D180-R182 IonicContact OD1-NH2 2.72Å; D180-R182 IonicContact OD2-CZ 2.97Å; D180-R182 IonicContact OD2-NE 2.7Å; D180-R182 PolarHBondContact OD2-NE 3.24Å; D180-R182 IonicContact OD2-NH2 3.81Å; D180-R182 PolarHBondContact OD2-NH2 3.18Å
183Q94.7Very high96.7Very high115 Ų11555.6 Ų55.654%0.53727%0.273SS..  trans-142.773.7-172.6-66.6-174.350.700111D180 H185D180-Q183 HydrophobicContact CB-CB 4.47Å; D180-Q183 CarbonylContact O-C 3.54Å; D180-Q183 PolarHBondContact O-N 3.29Å; Q183-H185 PolarHBondContact O-N 3.08Å; Q183-H185 VanDerWaalsContact O-N 3.11Å
184M95.9Very high96.7Very high24 Ų2457 Ų5712%0.11828%0.278CS..THydrogen-bonded Turntrans-85.433.6-175.7-64-71.6-64.700114I128 H151 L167 W179 D180 L181I128-M184 HydrophobicContact CD1-CE 4.43Å; I128-M184 HydrophobicContact CD1-CG 4.04Å; H151-M184 HydrophobicContact CB-CE 4.2Å; H151-M184 VanDerWaalsContact CD2-CE 3.48Å; H151-M184 WeakPolarHBondContact CD2-CE 3.35Å; H151-M184 WeakPolarHBondContact CE1-CB 3.44Å; H151-M184 PolarHBondContact CE1-O 2.79Å; H151-M184 VanDerWaalsContact CE1-O 3.31Å; H151-M184 PolarHBondContact ND1-O 2.81Å; H151-M184 VanDerWaalsContact ND1-O 3.12Å; L167-M184 HydrophobicContact CD2-CE 4.28Å; W179-M184 HydrophobicContact CB-CE 4.08Å; W179-M184 HydrophobicContact CB-SD 3.67Å; W179-M184 HydrophobicContact CD2-CE 3.8Å; W179-M184 HydrophobicContact CD2-SD 4.27Å; W179-M184 HydrophobicContact CE3-CE 3.61Å; W179-M184 HydrophobicContact CE3-SD 3.9Å; W179-M184 HydrophobicContact CG-CE 4.04Å; W179-M184 HydrophobicContact CG-SD 4.24Å; W179-M184 HydrophobicContact CZ3-CE 4.27Å; D180-M184 PolarHBondContact O-N 2.86Å; D180-M184 VanDerWaalsContact O-SD 3.38Å; L181-M184 HydrophobicContact CD2-SD 4.15Å
185H94.2Very high96.7Very high159 Ų15955.1 Ų55.174%0.73627%0.271SS*.THydrogen-bonded Turntrans-77.8-34178.167.2-83.3000112.1Q183Q183-H185 PolarHBondContact O-N 3.08Å; Q183-H185 VanDerWaalsContact O-N 3.11Å
186A96.8Very high96.5Very high39 Ų3962.4 Ų62.432%0.32230%0.296SS..SBendtrans-154.3159.2175.700000109.6W179W179-A186 VanDerWaalsContact CZ3-C 3.43Å
187P97.4Very high96.4Very high44 Ų4468.5 Ų68.529%0.28632%0.32SS..  trans-60.3141.8170.5-14.225.3000110.8L177 I178 W179 E189L177-P187 HydrophobicContact CD2-CB 4.4Å; L177-P187 HydrophobicContact CD2-CG 3.78Å; I178-P187 CarbonylContact O-C 3.58Å; I178-P187 WeakPolarHBondContact O-CA 3.46Å; W179-P187 HydrophobicContact CD2-CB 4.24Å; W179-P187 HydrophobicContact CD2-CG 4.27Å; W179-P187 HydrophobicContact CE3-CG 4.48Å; W179-P187 HydrophobicContact CH2-CG 3.84Å; W179-P187 HydrophobicContact CZ2-CB 4.39Å; W179-P187 HydrophobicContact CZ2-CG 3.57Å; W179-P187 HydrophobicContact CZ3-CG 4.29Å; P187-E189 VanDerWaalsContact C-N 3.28Å
188L96.9Very high96.4Very high102 Ų10270.3 Ų70.353%0.53433%0.328SS..SBendtrans-60.9-43.2166-67.4177.2000110.4I178 D180I178-L188 HydrophobicContact CG2-CB 4.5Å; I178-L188 HydrophobicContact CG2-CD1 4.35Å; I178-L188 WeakPolarHBondContact O-CB 3.38Å; I178-L188 PolarHBondContact O-N 3.44Å; D180-L188 HydrophobicContact CB-CD1 3.94Å; D180-L188 HydrophobicContact CB-CD2 4.13Å; D180-L188 HydrophobicContact CB-CG 4.05Å
189E96.5Very high96.4Very high58 Ų5870.2 Ų70.227%0.27133%0.328SS..EExtended strand (participates in β ladder)trans-145.7147.2179.1-63.4-173-124.700110.8L177 I178 P187 R191L177-E189 WeakPolarHBondContact CA-O 3.33Å; I178-E189 HydrophobicContact CB-CB 4.29Å; I178-E189 HydrophobicContact CD1-CB 4.24Å; I178-E189 PolarHBondContact N-O 3.38Å; I178-E189 PolarHBondContact O-N 2.64Å; P187-E189 VanDerWaalsContact C-N 3.28Å; E189-R191 IonicContact OE1-CZ 3.38Å; E189-R191 IonicContact OE1-NH2 2.87Å; E189-R191 PolarHBondContact OE1-NH2 2.87Å; E189-R191 IonicContact OE2-CZ 3.74Å; E189-R191 IonicContact OE2-NE 3.08Å; E189-R191 PolarHBondContact OE2-NE 2.83Å; E189-R191 IonicContact OE2-NH2 2.86Å; E189-R191 PolarHBondContact OE2-NH2 3.25Å
190Q96.5Very high96.4Very high109 Ų10974.6 Ų74.651%0.50934%0.344SS..EExtended strand (participates in β ladder)trans-125.3118.3167.5178.7171.4-30.600108.2L177L177-Q190 HydrophobicContact CG-CG 4.3Å
191R95.5Very high96.4Very high38 Ų3874.4 Ų74.414%0.14334%0.344CS..EExtended strand (participates in β ladder)trans-118.8157.8-177.3-57.2176.9-179.3175.90.4109.4H175 V176 E189 Y211 M224 F225H175-R191 CarbonylContact C-O 3.46Å; H175-R191 WeakPolarHBondContact CA-O 3.33Å; V176-R191 HydrophobicContact CB-CB 4.5Å; V176-R191 PolarHBondContact N-O 3.37Å; V176-R191 PolarHBondContact O-N 3.07Å; E189-R191 IonicContact OE1-CZ 3.38Å; E189-R191 IonicContact OE1-NH2 2.87Å; E189-R191 PolarHBondContact OE1-NH2 2.87Å; E189-R191 IonicContact OE2-CZ 3.74Å; E189-R191 IonicContact OE2-NE 3.08Å; E189-R191 PolarHBondContact OE2-NE 2.83Å; E189-R191 IonicContact OE2-NH2 2.86Å; E189-R191 PolarHBondContact OE2-NH2 3.25Å; R191-Y211 PolarHBondContact NH1-OH 2.89Å; R191-M224 PolarHBondContact NH1-O 3.3Å; R191-M224 PolarHBondContact NH2-O 3.25Å; R191-F225 PolarHBondContact NH2-O 2.89Å
192E96.3Very high96.5Very high133 Ų13374 Ų7462%0.62134%0.342SS*.EExtended strand (participates in β ladder)trans-87.2144.9160.3-162.7-175.7160.300109.3R174 S194R174-E192 HydrophobicContact CB-CG 4.42Å; R174-E192 IonicContact CZ-OE1 3.71Å; R174-E192 VanDerWaalsContact CZ-OE1 3.32Å; R174-E192 IonicContact NE-OE1 2.8Å; R174-E192 PolarHBondContact NE-OE1 3.26Å; R174-E192 VanDerWaalsContact NE-OE1 3.07Å; R174-E192 IonicContact NH2-OE1 3.93Å; R174-E192 PolarHBondContact NH2-OE1 2.9Å; E192-S194 PolarHBondContact O-N 3.21Å
193S95.8Very high96.6Very high6 Ų667.8 Ų67.84%0.04232%0.32CS..  trans-54.2131171.6-177.70000111.2R174 L195 T199 L213R174-S193 PolarHBondContact NH2-O 2.77Å; R174-S193 WeakPolarHBondContact O-CB 3.29Å; R174-S193 PolarHBondContact O-N 3.03Å; S193-L195 PolarHBondContact O-N 3.2Å; S193-L195 VanDerWaalsContact O-O 3.04Å; S193-L195 PolarHBondContact OG-N 2.93Å; S193-T199 PolarHBondContact OG-OG1 3.18Å; S193-T199 VanDerWaalsContact OG-OG1 3.07Å; S193-L213 WeakPolarHBondContact OG-CD1 3.31Å
194S95.6Very high96.8Very high65 Ų6562.6 Ų62.646%0.45530%0.296SS..SBendtrans-70.9-16.1176.858.80000113.5E192 A221 E223E192-S194 PolarHBondContact O-N 3.21Å; S194-A221 WeakPolarHBondContact OG-CB 3.28Å; S194-E223 WeakPolarHBondContact CB-OE1 3.22Å; S194-E223 PolarHBondContact OG-OE1 3.38Å
195L96.7Very high96.9Very high6 Ų661.5 Ų61.53%0.03129%0.29CS..SBendtrans-82155168.5-62.1-176000109.7R174 S193 L213 S215 R219 A221 A237R174-L195 PolarHBondContact NH1-O 2.84Å; R174-L195 PolarHBondContact NH2-O 2.8Å; S193-L195 PolarHBondContact O-N 3.2Å; S193-L195 VanDerWaalsContact O-O 3.04Å; S193-L195 PolarHBondContact OG-N 2.93Å; L195-L213 HydrophobicContact CB-CD1 4.18Å; L195-L213 HydrophobicContact CD1-CD1 3.4Å; L195-L213 HydrophobicContact CG-CD1 3.6Å; L195-S215 WeakPolarHBondContact CD1-OG 3.21Å; L195-R219 HydrophobicContact CD1-CB 4.07Å; L195-R219 WeakPolarHBondContact CD1-O 3.32Å; L195-R219 HydrophobicContact CD2-CB 3.83Å; L195-A221 HydrophobicContact CD1-CB 4.37Å; L195-A221 HydrophobicContact CD2-CB 3.88Å; L195-A221 HydrophobicContact CG-CB 3.86Å; L195-A237 HydrophobicContact CD2-CB 3.94Å
196R95.4Very high97.1Very high209 Ų20955.1 Ų55.179%0.78926%0.263SS*.SBendtrans-86.3-16.2-174.9-66.1-177-178.9-166.1-1115.1R174R174-R196 PolarHBondContact NH1-O 3.44Å; R174-R196 VanDerWaalsContact NH1-O 3.1Å
197Y96.3Very high97.1Very high128 Ų12855.7 Ų55.750%0.50226%0.261SS..SBendtrans-117.6173.5-177.2-66.9-93.5000111.4R174 T199 I216 E217R174-Y197 PolarHBondContact NH1-O 3.28Å; Y197-T199 PolarHBondContact O-N 2.77Å; Y197-I216 HydrophobicContact CD1-CD1 4.4Å; Y197-I216 HydrophobicContact CG-CG1 4.42Å; Y197-E217 HydrophobicContact CD2-CB 3.65Å; Y197-E217 HydrophobicContact CD2-CG 3.53Å; Y197-E217 WeakPolarHBondContact CD2-OE2 3.35Å; Y197-E217 HydrophobicContact CE2-CB 4.38Å; Y197-E217 HydrophobicContact CE2-CG 3.76Å; Y197-E217 HydrophobicContact CG-CB 4.12Å; Y197-E217 HydrophobicContact CG-CG 4.37Å
198Q97.5Very high97Very high41 Ų4154 Ų5419%0.19225%0.251CS..  trans-53.7123.9-174.8-173.858.165.300112.3Y158 T171 A172 S215 I216Y158-Q198 HydrophobicContact CD2-CG 4.08Å; Y158-Q198 HydrophobicContact CE2-CG 3.99Å; T171-Q198 PolarHBondContact O-NE2 2.83Å; T171-Q198 VanDerWaalsContact O-NE2 3.11Å; A172-Q198 PolarHBondContact O-OE1 2.97Å; Q198-S215 WeakPolarHBondContact O-CA 3.37Å; Q198-S215 VanDerWaalsContact O-CB 3.25Å; Q198-S215 WeakPolarHBondContact O-CB 3.38Å; Q198-I216 HydrophobicContact CB-CD1 4.01Å; Q198-I216 HydrophobicContact CB-CG1 4.2Å; Q198-I216 HydrophobicContact CB-CG2 4.42Å; Q198-I216 PolarHBondContact O-N 3.08Å; Q198-I216 VanDerWaalsContact O-N 3.11Å
199T98Very high97Very high1 Ų153.5 Ų53.51%0.00625%0.246CC..EExtended strand (participates in β ladder)trans-68.1131.5168.7-56.50000109.3T159 S193 Y197 I202 L213 G214T159-T199 HydrophobicContact CG2-CG2 4.08Å; S193-T199 PolarHBondContact OG-OG1 3.18Å; S193-T199 VanDerWaalsContact OG-OG1 3.07Å; Y197-T199 PolarHBondContact O-N 2.77Å; T199-I202 HydrophobicContact CG2-CD1 4.22Å; T199-I202 HydrophobicContact CG2-CG1 3.92Å; T199-L213 HydrophobicContact CG2-CB 3.99Å; T199-L213 HydrophobicContact CG2-CD1 4.36Å; T199-G214 CarbonylContact C-O 3.45Å; T199-G214 WeakPolarHBondContact CA-O 3.36Å
200R97.8Very high97.1Very high103 Ų10350.8 Ų50.839%0.38923%0.234SC..EExtended strand (participates in β ladder)trans-114.8-30-179.6-63.8-65.6-89.5137.1-9.2113.7G214 I216 I255R200-G214 PolarHBondContact N-O 2.97Å; R200-I216 HydrophobicContact CG-CG2 3.47Å; R200-I216 VanDerWaalsContact CG-CG2 3.47Å; R200-I255 HydrophobicContact CB-CD1 3.98Å; R200-I255 HydrophobicContact CG-CD1 3.99Å
201C98.2Very high97.2Very high10 Ų1045.7 Ų45.77%0.06821%0.21CC..EExtended strand (participates in β ladder)trans-140.1144.8177.451.20000110.8T159 L213 G214 V254 I255 I257T159-C201 WeakPolarHBondContact OG1-CA 3.4Å; C201-L213 CarbonylContact O-C 3.54Å; C201-L213 VanDerWaalsContact O-CA 3.27Å; C201-L213 WeakPolarHBondContact O-CA 3.46Å; C201-G214 PolarHBondContact O-N 3.25Å; C201-V254 PolarHBondContact SG-O 2.81Å; C201-I255 VanDerWaalsContact CB-O 3.32Å; C201-I255 WeakPolarHBondContact CB-O 3.04Å; C201-I257 VanDerWaalsContact SG-CD1 3.58Å
202I98.7Very high97.3Very high4 Ų443.9 Ų43.92%0.02120%0.203CC..EExtended strand (participates in β ladder)trans-131136.7170.5-71.8177.5000107.6T159 D161 V168 V176 T199 Y211 I212 L213T159-I202 HydrophobicContact CG2-CB 3.97Å; T159-I202 HydrophobicContact CG2-CD1 3.91Å; T159-I202 HydrophobicContact CG2-CG1 3.64Å; T159-I202 PolarHBondContact OG1-N 3.08Å; D161-I202 HydrophobicContact CB-CG2 4.5Å; V168-I202 HydrophobicContact CB-CG2 4.05Å; V168-I202 HydrophobicContact CG1-CD1 4.09Å; V168-I202 HydrophobicContact CG1-CG2 3.86Å; V176-I202 HydrophobicContact CG1-CD1 4.38Å; V176-I202 HydrophobicContact CG2-CD1 4.48Å; T199-I202 HydrophobicContact CG2-CD1 4.22Å; T199-I202 HydrophobicContact CG2-CG1 3.92Å; I202-Y211 HydrophobicContact CG2-CD2 4.14Å; I202-I212 CarbonylContact C-O 3.59Å; I202-I212 VanDerWaalsContact CA-O 3.28Å; I202-I212 WeakPolarHBondContact CA-O 3.44Å; I202-L213 HydrophobicContact CG1-CB 3.76Å
203Q98.7Very high97.4Very high30 Ų3037.6 Ų37.614%0.1417%0.173CC..EExtended strand (participates in β ladder)trans-141.2132.1171-163.373.846.900109.8D161 Y211 I212 I257 F259D161-Q203 PolarHBondContact OD1-NE2 2.8Å; D161-Q203 PolarHBondContact OD2-NE2 2.83Å; Q203-Y211 CarbonylContact O-C 3.47Å; Q203-Y211 VanDerWaalsContact O-CA 3.31Å; Q203-Y211 WeakPolarHBondContact O-CA 3.49Å; Q203-Y211 WeakPolarHBondContact O-CB 3.41Å; Q203-I212 PolarHBondContact N-O 2.94Å; Q203-I212 PolarHBondContact O-N 2.79Å; Q203-I257 HydrophobicContact CB-CB 4.24Å; Q203-I257 HydrophobicContact CB-CG2 3.85Å; Q203-F259 HydrophobicContact CB-CD2 4.1Å; Q203-F259 HydrophobicContact CB-CE2 3.92Å; Q203-F259 HydrophobicContact CG-CD2 3.47Å; Q203-F259 VanDerWaalsContact CG-CD2 3.47Å; Q203-F259 HydrophobicContact CG-CE2 3.8Å
204C98.6Very high97.6Very high5 Ų537.3 Ų37.33%0.03417%0.171CC..EExtended strand (participates in β ladder)trans-77145.7177.3-63.30000111D161 I163 F259D161-C204 WeakPolarHBondContact OD2-CB 3.2Å; D161-C204 PolarHBondContact OD2-N 3.16Å; I163-C204 HydrophobicContact CB-CB 3.71Å; I163-C204 HydrophobicContact CG2-CB 3.56Å; C204-F259 WeakPolarHBondContact O-CD2 3.39Å; C204-F259 WeakPolarHBondContact O-CE2 3.21Å
205F98.1Very high97.7Very high1 Ų134.2 Ų34.20%0.00415%0.15CC..  trans-64.1135.3169.7-74.4-77.9000110.2N207 G208 G210 I212 V222 F259 N264 F281F205-N207 VanDerWaalsContact CB-OD1 3.26Å; F205-N207 WeakPolarHBondContact CB-OD1 3.49Å; F205-N207 PolarHBondContact O-N 2.86Å; F205-N207 VanDerWaalsContact O-N 3.13Å; F205-G208 WeakPolarHBondContact O-CA 3.4Å; F205-G208 PolarHBondContact O-N 3.4Å; F205-G210 VanDerWaalsContact CD2-C 3.41Å; F205-G210 WeakPolarHBondContact CD2-O 3.43Å; F205-G210 PolarHBondContact N-O 2.8Å; F205-I212 HydrophobicContact CE1-CD1 4.01Å; F205-I212 HydrophobicContact CE1-CG1 4.33Å; F205-I212 HydrophobicContact CE2-CG1 4Å; F205-I212 HydrophobicContact CZ-CD1 3.81Å; F205-I212 HydrophobicContact CZ-CG1 3.76Å; F205-V222 HydrophobicContact CE2-CG1 3.56Å; F205-V222 HydrophobicContact CZ-CG1 3.53Å; F205-F259 HydrophobicContact CB-CZ 4.43Å; F205-F259 HydrophobicContact CD1-CD1 4.22Å; F205-F259 AromaticContact CD1-CE1 3.18Å; F205-F259 HydrophobicContact CD1-CE1 3.18Å; F205-F259 AromaticContact CD1-CZ 3.35Å; F205-F259 HydrophobicContact CD1-CZ 3.35Å; F205-F259 HydrophobicContact CD2-CZ 4.49Å; F205-F259 AromaticContact CE1-CE1 3.48Å; F205-F259 HydrophobicContact CE1-CE1 3.48Å; F205-F259 VanDerWaalsContact CE1-CE1 3.48Å; F205-F259 AromaticContact CE1-CZ 3.64Å; F205-F259 HydrophobicContact CE1-CZ 3.64Å; F205-F259 HydrophobicContact CG-CE1 4.07Å; F205-F259 AromaticContact CG-CZ 3.85Å; F205-F259 HydrophobicContact CG-CZ 3.85Å; F205-F259 HydrophobicContact CZ-CZ 4.29Å; F205-N264 WeakPolarHBondContact CD1-ND2 3.4Å; F205-F281 HydrophobicContact CD1-CZ 4.48Å; F205-F281 HydrophobicContact CE1-CZ 4.47Å
206P97.5Very high97.7Very high26 Ų2637.1 Ų37.117%0.16917%0.165CC..THydrogen-bonded Turntrans-51.2-35.8173.4-30.533.9000113.9G208 F259 N264P206-G208 PolarHBondContact O-N 3.26Å; P206-F259 VanDerWaalsContact CD-CD1 3.49Å; P206-F259 VanDerWaalsContact CD-CG 3.44Å; P206-F259 HydrophobicContact CG-CB 3.64Å; P206-F259 HydrophobicContact CG-CD1 4.17Å; P206-F259 HydrophobicContact CG-CG 3.95Å; P206-N264 WeakPolarHBondContact CD-OD1 3.3Å
207N96.6Very high97.7Very high50 Ų5028.5 Ų28.527%0.26713%0.133SC..THydrogen-bonded Turntrans-75.4-6.1178.474.73.3000114.8R164 F205 Q209 N264 F281R164-N207 PolarHBondContact NH2-O 3.07Å; F205-N207 VanDerWaalsContact CB-OD1 3.26Å; F205-N207 WeakPolarHBondContact CB-OD1 3.49Å; F205-N207 PolarHBondContact O-N 2.86Å; F205-N207 VanDerWaalsContact O-N 3.13Å; N207-Q209 PolarHBondContact ND2-OE1 2.87Å; N207-Q209 WeakPolarHBondContact OD1-CB 3.3Å; N207-Q209 WeakPolarHBondContact OD1-CG 3.42Å; N207-Q209 PolarHBondContact OD1-N 3.01Å; N207-N264 WeakPolarHBondContact CB-OD1 3.49Å; N207-N264 PolarHBondContact N-OD1 2.83Å; N207-F281 WeakPolarHBondContact ND2-CZ 3.43Å
208G96.9Very high97.8Very high9 Ų922.4 Ų22.49%0.09311%0.11CC..SBendtrans74.517.5177.100000115.5F205 P206 F225F205-G208 WeakPolarHBondContact O-CA 3.4Å; F205-G208 PolarHBondContact O-N 3.4Å; P206-G208 PolarHBondContact O-N 3.26Å; G208-F225 WeakPolarHBondContact O-CD2 3.47Å
209Q96.7Very high97.8Very high92 Ų9223.6 Ų23.643%0.4311%0.112SC..SBendtrans-79.8-23.9180-72179.5-24.700113.9N207 F225N207-Q209 PolarHBondContact ND2-OE1 2.87Å; N207-Q209 WeakPolarHBondContact OD1-CB 3.3Å; N207-Q209 WeakPolarHBondContact OD1-CG 3.42Å; N207-Q209 PolarHBondContact OD1-N 3.01Å; Q209-F225 PolarHBondContact O-N 3.27Å
210G97.6Very high97.8Very high0 Ų023.5 Ų23.50%011%0.112CC..EExtended strand (participates in β ladder)trans179.7-155.1-173.900000112.4F205 E223 F225F205-G210 VanDerWaalsContact CD2-C 3.41Å; F205-G210 WeakPolarHBondContact CD2-O 3.43Å; F205-G210 PolarHBondContact N-O 2.8Å; G210-E223 VanDerWaalsContact CA-O 3.23Å; G210-E223 WeakPolarHBondContact CA-O 3.44Å; G210-F225 VanDerWaalsContact C-CE2 3.49Å; G210-F225 VanDerWaalsContact N-CD2 3.3Å; G210-F225 VanDerWaalsContact O-CE2 3.25Å; G210-F225 WeakPolarHBondContact O-CE2 3.47Å
211Y98.4Very high97.9Very high2 Ų218.6 Ų18.61%0.0089%0.093CC..EExtended strand (participates in β ladder)trans-149.5162.6179.457.5-81.8000111V168 V176 I178 R191 I202 Q203 L213 E223 F225V168-Y211 HydrophobicContact CG1-CD1 4.34Å; V168-Y211 HydrophobicContact CG1-CD2 4.04Å; V168-Y211 HydrophobicContact CG1-CE1 4.39Å; V168-Y211 HydrophobicContact CG1-CE2 4.07Å; V168-Y211 HydrophobicContact CG1-CG 4.18Å; V168-Y211 HydrophobicContact CG2-CD1 4.12Å; V168-Y211 HydrophobicContact CG2-CG 4.32Å; V176-Y211 HydrophobicContact CG1-CE2 3.82Å; I178-Y211 HydrophobicContact CD1-CE1 4.1Å; R191-Y211 PolarHBondContact NH1-OH 2.89Å; I202-Y211 HydrophobicContact CG2-CD2 4.14Å; Q203-Y211 CarbonylContact O-C 3.47Å; Q203-Y211 VanDerWaalsContact O-CA 3.31Å; Q203-Y211 WeakPolarHBondContact O-CA 3.49Å; Q203-Y211 WeakPolarHBondContact O-CB 3.41Å; Y211-L213 HydrophobicContact CE2-CD2 4.09Å; Y211-E223 HydrophobicContact CD1-CB 4.07Å; Y211-E223 HydrophobicContact CD2-CB 3.95Å; Y211-E223 HydrophobicContact CD2-CG 4.35Å; Y211-E223 HydrophobicContact CE1-CB 3.63Å; Y211-E223 HydrophobicContact CE2-CB 3.5Å; Y211-E223 VanDerWaalsContact CE2-CB 3.5Å; Y211-E223 HydrophobicContact CE2-CG 3.67Å; Y211-E223 HydrophobicContact CG-CB 4.21Å; Y211-E223 PolarHBondContact N-O 2.89Å; Y211-E223 PolarHBondContact O-N 2.89Å; Y211-F225 AromaticContact CD1-CD1 3.95Å; Y211-F225 HydrophobicContact CD1-CD1 3.95Å; Y211-F225 AromaticContact CD1-CE1 3.38Å; Y211-F225 HydrophobicContact CD1-CE1 3.38Å; Y211-F225 AromaticContact CD1-CZ 3.72Å; Y211-F225 HydrophobicContact CD1-CZ 3.72Å; Y211-F225 HydrophobicContact CE1-CD1 4.07Å; Y211-F225 AromaticContact CE1-CE1 3.81Å; Y211-F225 HydrophobicContact CE1-CE1 3.81Å; Y211-F225 HydrophobicContact CG-CE1 4.45Å; Y211-F225 HydrophobicContact CG-CZ 4.48Å
212I98.5Very high97.9Very high0 Ų018.2 Ų18.20%09%0.091CC..EExtended strand (participates in β ladder)trans-116136.3173.7-54.3-176.2000107.5I202 Q203 F205 I220 A221 V222 I257 F259 F266I202-I212 CarbonylContact C-O 3.59Å; I202-I212 VanDerWaalsContact CA-O 3.28Å; I202-I212 WeakPolarHBondContact CA-O 3.44Å; Q203-I212 PolarHBondContact N-O 2.94Å; Q203-I212 PolarHBondContact O-N 2.79Å; F205-I212 HydrophobicContact CE1-CD1 4.01Å; F205-I212 HydrophobicContact CE1-CG1 4.33Å; F205-I212 HydrophobicContact CE2-CG1 4Å; F205-I212 HydrophobicContact CZ-CD1 3.81Å; F205-I212 HydrophobicContact CZ-CG1 3.76Å; I212-I220 HydrophobicContact CG2-CB 3.9Å; I212-I220 HydrophobicContact CG2-CD1 3.88Å; I212-I220 HydrophobicContact CG2-CG1 4.2Å; I212-A221 VanDerWaalsContact CA-O 3.31Å; I212-A221 WeakPolarHBondContact CA-O 3.4Å; I212-V222 HydrophobicContact CD1-CG2 4.22Å; I212-V222 HydrophobicContact CG1-CG2 4.08Å; I212-I257 HydrophobicContact CB-CD1 4.39Å; I212-I257 HydrophobicContact CG2-CD1 3.83Å; I212-F259 HydrophobicContact CD1-CE1 4.03Å; I212-F259 HydrophobicContact CD1-CE2 4.28Å; I212-F259 HydrophobicContact CD1-CZ 3.43Å; I212-F259 VanDerWaalsContact CD1-CZ 3.43Å; I212-F259 HydrophobicContact CG1-CE2 4.42Å; I212-F259 HydrophobicContact CG1-CZ 3.79Å; I212-F266 HydrophobicContact CD1-CB 4.43Å; I212-F266 HydrophobicContact CD1-CD1 3.34Å; I212-F266 HydrophobicContact CD1-CD2 3.79Å; I212-F266 HydrophobicContact CD1-CE1 3.3Å; I212-F266 HydrophobicContact CD1-CE2 3.76Å; I212-F266 HydrophobicContact CD1-CG 3.59Å; I212-F266 HydrophobicContact CD1-CZ 3.53Å
213L98.4Very high97.8Very high1 Ų118.7 Ų18.71%0.0059%0.093CC..EExtended strand (participates in β ladder)trans-119.9140172.368.285.8000110.4V176 S193 L195 T199 C201 I202 Y211 I220 A221 E223V176-L213 HydrophobicContact CG2-CD2 4.18Å; S193-L213 WeakPolarHBondContact OG-CD1 3.31Å; L195-L213 HydrophobicContact CB-CD1 4.18Å; L195-L213 HydrophobicContact CD1-CD1 3.4Å; L195-L213 HydrophobicContact CG-CD1 3.6Å; T199-L213 HydrophobicContact CG2-CB 3.99Å; T199-L213 HydrophobicContact CG2-CD1 4.36Å; C201-L213 CarbonylContact O-C 3.54Å; C201-L213 VanDerWaalsContact O-CA 3.27Å; C201-L213 WeakPolarHBondContact O-CA 3.46Å; I202-L213 HydrophobicContact CG1-CB 3.76Å; Y211-L213 HydrophobicContact CE2-CD2 4.09Å; L213-I220 CarbonylContact O-C 3.55Å; L213-I220 WeakPolarHBondContact O-CA 3.17Å; L213-I220 WeakPolarHBondContact O-CB 3.33Å; L213-A221 HydrophobicContact CD1-CB 4.1Å; L213-A221 HydrophobicContact CG-CB 4.13Å; L213-A221 PolarHBondContact N-O 3.08Å; L213-A221 PolarHBondContact O-N 2.94Å; L213-E223 HydrophobicContact CD2-CG 4.15Å
214G98.4Very high97.8Very high0 Ų017.5 Ų17.50%09%0.087CC..EExtended strand (participates in β ladder)trans-112.2147.1174.900000111.5T199 R200 C201 R219T199-G214 CarbonylContact C-O 3.45Å; T199-G214 WeakPolarHBondContact CA-O 3.36Å; R200-G214 PolarHBondContact N-O 2.97Å; C201-G214 PolarHBondContact O-N 3.25Å; G214-R219 WeakPolarHBondContact CA-O 3.41Å
215S97.9Very high97.7Very high0 Ų017.9 Ų17.90%09%0.088CC..EExtended strand (participates in β ladder)trans-125.4170.6179.6760000113.9L195 Q198 E217 G218 R219 V254L195-S215 WeakPolarHBondContact CD1-OG 3.21Å; Q198-S215 WeakPolarHBondContact O-CA 3.37Å; Q198-S215 VanDerWaalsContact O-CB 3.25Å; Q198-S215 WeakPolarHBondContact O-CB 3.38Å; S215-E217 PolarHBondContact O-N 2.98Å; S215-E217 VanDerWaalsContact O-N 3.13Å; S215-E217 PolarHBondContact OG-N 2.7Å; S215-G218 PolarHBondContact O-N 3.35Å; S215-R219 PolarHBondContact N-O 3.4Å; S215-V254 PolarHBondContact O-N 2.86Å
216I97Very high97.6Very high68 Ų6821.5 Ų21.535%0.34911%0.108SC..THydrogen-bonded Turntrans-64.5-7.2171.964.3172000114.2Y197 Q198 R200 G218 P253Y197-I216 HydrophobicContact CD1-CD1 4.4Å; Y197-I216 HydrophobicContact CG-CG1 4.42Å; Q198-I216 HydrophobicContact CB-CD1 4.01Å; Q198-I216 HydrophobicContact CB-CG1 4.2Å; Q198-I216 HydrophobicContact CB-CG2 4.42Å; Q198-I216 PolarHBondContact O-N 3.08Å; Q198-I216 VanDerWaalsContact O-N 3.11Å; R200-I216 HydrophobicContact CG-CG2 3.47Å; R200-I216 VanDerWaalsContact CG-CG2 3.47Å; I216-G218 VanDerWaalsContact C-N 3.31Å; I216-G218 PolarHBondContact O-N 3.26Å; I216-P253 HydrophobicContact CB-CB 4.31Å; I216-P253 HydrophobicContact CB-CG 4.18Å; I216-P253 HydrophobicContact CG2-CB 4.28Å; I216-P253 HydrophobicContact CG2-CG 4.36Å
217E96.3Very high97.4Very high27 Ų2724.6 Ų24.613%0.12613%0.128CC..THydrogen-bonded Turntrans-91.516.5179.6-156.1-148.314000113.4Y197 S215 R219 R242 I251Y197-E217 HydrophobicContact CD2-CB 3.65Å; Y197-E217 HydrophobicContact CD2-CG 3.53Å; Y197-E217 WeakPolarHBondContact CD2-OE2 3.35Å; Y197-E217 HydrophobicContact CE2-CB 4.38Å; Y197-E217 HydrophobicContact CE2-CG 3.76Å; Y197-E217 HydrophobicContact CG-CB 4.12Å; Y197-E217 HydrophobicContact CG-CG 4.37Å; S215-E217 PolarHBondContact O-N 2.98Å; S215-E217 VanDerWaalsContact O-N 3.13Å; S215-E217 PolarHBondContact OG-N 2.7Å; E217-R219 PolarHBondContact O-N 2.81Å; E217-R219 IonicContact OE1-CZ 3.84Å; E217-R219 IonicContact OE1-NE 3.86Å; E217-R219 PolarHBondContact OE1-NE 2.94Å; E217-R219 IonicContact OE1-NH2 3.76Å; E217-R219 WeakPolarHBondContact OE2-CD 3.32Å; E217-R219 IonicContact OE2-NE 3.22Å; E217-R219 PolarHBondContact OE2-NE 2.96Å; E217-R242 PolarHBondContact O-NH2 3.31Å; E217-R242 IonicContact OE1-CZ 3.79Å; E217-R242 IonicContact OE1-NH2 3.63Å; E217-R242 PolarHBondContact OE1-NH2 2.88Å; E217-I251 WeakPolarHBondContact O-CG2 3.18Å
218G97.6Very high97.4Very high0 Ų023.8 Ų23.80%013%0.126CC..SBendtrans59.535.3-17800000112.9S215 I216 C240 H241 Y252S215-G218 PolarHBondContact O-N 3.35Å; I216-G218 VanDerWaalsContact C-N 3.31Å; I216-G218 PolarHBondContact O-N 3.26Å; G218-C240 PolarHBondContact O-N 3.43Å; G218-H241 PolarHBondContact O-N 3.21Å; G218-Y252 WeakPolarHBondContact CA-O 3.42Å; G218-Y252 PolarHBondContact N-O 3.14Å
219R98.2Very high97.4Very high66 Ų6627.5 Ų27.525%0.24915%0.148CC..EExtended strand (participates in β ladder)trans-126.7153.5179.5-71.6-176.7-176.9-1185110.7L195 G214 S215 E217 F238 K239L195-R219 HydrophobicContact CD1-CB 4.07Å; L195-R219 WeakPolarHBondContact CD1-O 3.32Å; L195-R219 HydrophobicContact CD2-CB 3.83Å; G214-R219 WeakPolarHBondContact CA-O 3.41Å; S215-R219 PolarHBondContact N-O 3.4Å; E217-R219 PolarHBondContact O-N 2.81Å; E217-R219 IonicContact OE1-CZ 3.84Å; E217-R219 IonicContact OE1-NE 3.86Å; E217-R219 PolarHBondContact OE1-NE 2.94Å; E217-R219 IonicContact OE1-NH2 3.76Å; E217-R219 WeakPolarHBondContact OE2-CD 3.32Å; E217-R219 IonicContact OE2-NE 3.22Å; E217-R219 PolarHBondContact OE2-NE 2.96Å; R219-F238 VanDerWaalsContact CA-O 3.24Å; R219-F238 WeakPolarHBondContact CA-O 3.45Å; R219-F238 WeakPolarHBondContact CB-O 3.17Å; R219-K239 HydrophobicContact CG-CG 4.1Å; R219-K239 VanDerWaalsContact NH2-CE 3.33Å
220I98.5Very high97.5Very high0 Ų028.9 Ų28.90%016%0.155CC..EExtended strand (participates in β ladder)trans-119.5157.2160.670.877.5000110I212 L213 V222 A237 F238 V254 I257 F266 T268I212-I220 HydrophobicContact CG2-CB 3.9Å; I212-I220 HydrophobicContact CG2-CD1 3.88Å; I212-I220 HydrophobicContact CG2-CG1 4.2Å; L213-I220 CarbonylContact O-C 3.55Å; L213-I220 WeakPolarHBondContact O-CA 3.17Å; L213-I220 WeakPolarHBondContact O-CB 3.33Å; I220-V222 HydrophobicContact CD1-CG2 3.84Å; I220-A237 VanDerWaalsContact O-CA 3.25Å; I220-A237 WeakPolarHBondContact O-CA 3.25Å; I220-A237 WeakPolarHBondContact O-CB 3.34Å; I220-F238 HydrophobicContact CD1-CD1 3.65Å; I220-F238 HydrophobicContact CD1-CE1 3.09Å; I220-F238 HydrophobicContact CD1-CZ 3.62Å; I220-F238 HydrophobicContact CG1-CD1 4.12Å; I220-F238 HydrophobicContact CG1-CE1 3.55Å; I220-F238 HydrophobicContact CG1-CE2 4.11Å; I220-F238 HydrophobicContact CG1-CZ 3.53Å; I220-F238 PolarHBondContact N-O 2.85Å; I220-F238 VanDerWaalsContact N-O 3.15Å; I220-F238 PolarHBondContact O-N 3.42Å; I220-V254 HydrophobicContact CG2-CB 4.41Å; I220-V254 HydrophobicContact CG2-CG1 3.92Å; I220-V254 HydrophobicContact CG2-CG2 4.23Å; I220-I257 HydrophobicContact CG2-CD1 4.24Å; I220-F266 HydrophobicContact CD1-CZ 4.4Å; I220-F266 HydrophobicContact CG1-CE2 4.47Å; I220-T268 HydrophobicContact CG2-CG2 4.01Å
221A98.4Very high97.4Very high0 Ų030.2 Ų30.20%016%0.163CC..EExtended strand (participates in β ladder)trans-127136.6167.700000110.1S194 L195 I212 L213 Y236 A237S194-A221 WeakPolarHBondContact OG-CB 3.28Å; L195-A221 HydrophobicContact CD1-CB 4.37Å; L195-A221 HydrophobicContact CD2-CB 3.88Å; L195-A221 HydrophobicContact CG-CB 3.86Å; I212-A221 VanDerWaalsContact CA-O 3.31Å; I212-A221 WeakPolarHBondContact CA-O 3.4Å; L213-A221 HydrophobicContact CD1-CB 4.1Å; L213-A221 HydrophobicContact CG-CB 4.13Å; L213-A221 PolarHBondContact N-O 3.08Å; L213-A221 PolarHBondContact O-N 2.94Å; A221-Y236 WeakPolarHBondContact CA-O 3.24Å; A221-A237 HydrophobicContact CB-CB 3.87Å
222V98.3Very high97.3Very high1 Ų132.5 Ų32.51%0.00617%0.174CC..EExtended strand (participates in β ladder)trans-97.7120.2173.2-177.40000108.5F205 I212 I220 M224 K235 Y236F205-V222 HydrophobicContact CE2-CG1 3.56Å; F205-V222 HydrophobicContact CZ-CG1 3.53Å; I212-V222 HydrophobicContact CD1-CG2 4.22Å; I212-V222 HydrophobicContact CG1-CG2 4.08Å; I220-V222 HydrophobicContact CD1-CG2 3.84Å; V222-M224 HydrophobicContact CG1-CE 3.6Å; V222-K235 VanDerWaalsContact O-CA 3.31Å; V222-K235 WeakPolarHBondContact O-CA 3.41Å; V222-K235 WeakPolarHBondContact O-CB 3.24Å; V222-Y236 HydrophobicContact CB-CD1 3.84Å; V222-Y236 HydrophobicContact CB-CE1 3.51Å; V222-Y236 HydrophobicContact CG1-CD1 4.44Å; V222-Y236 HydrophobicContact CG1-CE1 3.92Å; V222-Y236 HydrophobicContact CG2-CD1 4.14Å; V222-Y236 HydrophobicContact CG2-CE1 3.43Å; V222-Y236 VanDerWaalsContact CG2-CE1 3.43Å; V222-Y236 HydrophobicContact CG2-CE2 4.14Å; V222-Y236 WeakPolarHBondContact CG2-OH 3.39Å; V222-Y236 PolarHBondContact N-O 3.11Å; V222-Y236 PolarHBondContact O-N 3.21Å
223E98Very high97.2Very high14 Ų1440.1 Ų40.17%0.06521%0.207CC..EExtended strand (participates in β ladder)trans-115156.3-178.1-63.9-62.3149.500110.4S194 G210 Y211 L213 K235S194-E223 WeakPolarHBondContact CB-OE1 3.22Å; S194-E223 PolarHBondContact OG-OE1 3.38Å; G210-E223 VanDerWaalsContact CA-O 3.23Å; G210-E223 WeakPolarHBondContact CA-O 3.44Å; Y211-E223 HydrophobicContact CD1-CB 4.07Å; Y211-E223 HydrophobicContact CD2-CB 3.95Å; Y211-E223 HydrophobicContact CD2-CG 4.35Å; Y211-E223 HydrophobicContact CE1-CB 3.63Å; Y211-E223 HydrophobicContact CE2-CB 3.5Å; Y211-E223 VanDerWaalsContact CE2-CB 3.5Å; Y211-E223 HydrophobicContact CE2-CG 3.67Å; Y211-E223 HydrophobicContact CG-CB 4.21Å; Y211-E223 PolarHBondContact N-O 2.89Å; Y211-E223 PolarHBondContact O-N 2.89Å; L213-E223 HydrophobicContact CD2-CG 4.15Å; E223-K235 VanDerWaalsContact OE2-CD 3.23Å; E223-K235 WeakPolarHBondContact OE2-CD 3.4Å; E223-K235 WeakPolarHBondContact OE2-CE 3.29Å; E223-K235 IonicContact OE2-NZ 3.76Å; E223-K235 PolarHBondContact OE2-NZ 3.1Å
224M97.6Very high97.1Very high6 Ų645.7 Ų45.73%0.0323%0.231CC..EExtended strand (participates in β ladder)trans-119.3144-178.9-58-60.9156.700110.2R191 V222 V231 Q232 K234 K235R191-M224 PolarHBondContact NH1-O 3.3Å; R191-M224 PolarHBondContact NH2-O 3.25Å; V222-M224 HydrophobicContact CG1-CE 3.6Å; M224-V231 HydrophobicContact CB-CG1 3.76Å; M224-V231 HydrophobicContact CG-CG1 3.87Å; M224-Q232 PolarHBondContact O-NE2 3.06Å; M224-K234 HydrophobicContact CE-CB 3.92Å; M224-K234 HydrophobicContact CG-CB 4.46Å; M224-K235 HydrophobicContact CB-CG 4.49Å; M224-K235 HydrophobicContact CG-CG 4.02Å
225F97.3Very high97Very high12 Ų1248 Ų485%0.05324%0.241CC..SBendtrans-74.6-50.7175.8-69.1-53.6000111.5I163 Q166 V168 I178 R191 G208 Q209 G210 Y211 P227I163-F225 HydrophobicContact CG2-CE2 3.83Å; I163-F225 HydrophobicContact CG2-CZ 4.26Å; Q166-F225 HydrophobicContact CB-CZ 4.46Å; V168-F225 HydrophobicContact CG2-CE1 3.4Å; V168-F225 HydrophobicContact CG2-CZ 3.55Å; I178-F225 HydrophobicContact CD1-CD1 4.11Å; I178-F225 HydrophobicContact CD1-CE1 4.41Å; I178-F225 HydrophobicContact CG2-CD1 4.3Å; I178-F225 HydrophobicContact CG2-CE1 4.34Å; R191-F225 PolarHBondContact NH2-O 2.89Å; G208-F225 WeakPolarHBondContact O-CD2 3.47Å; Q209-F225 PolarHBondContact O-N 3.27Å; G210-F225 VanDerWaalsContact C-CE2 3.49Å; G210-F225 VanDerWaalsContact N-CD2 3.3Å; G210-F225 VanDerWaalsContact O-CE2 3.25Å; G210-F225 WeakPolarHBondContact O-CE2 3.47Å; Y211-F225 AromaticContact CD1-CD1 3.95Å; Y211-F225 HydrophobicContact CD1-CD1 3.95Å; Y211-F225 AromaticContact CD1-CE1 3.38Å; Y211-F225 HydrophobicContact CD1-CE1 3.38Å; Y211-F225 AromaticContact CD1-CZ 3.72Å; Y211-F225 HydrophobicContact CD1-CZ 3.72Å; Y211-F225 HydrophobicContact CE1-CD1 4.07Å; Y211-F225 AromaticContact CE1-CE1 3.81Å; Y211-F225 HydrophobicContact CE1-CE1 3.81Å; Y211-F225 HydrophobicContact CG-CE1 4.45Å; Y211-F225 HydrophobicContact CG-CZ 4.48Å; F225-P227 WeakPolarHBondContact O-CD 3.31Å
226D95.7Very high97Very high78 Ų7849.6 Ų49.642%0.41725%0.248SC..  trans-58.8119.3-179.8-176.6-24.5000111.1S228 V231 Q232D226-S228 PolarHBondContact O-N 2.82Å; D226-S228 WeakPolarHBondContact OD1-CB 3.36Å; D226-S228 PolarHBondContact OD1-N 2.93Å; D226-S228 PolarHBondContact OD1-OG 2.77Å; D226-S228 PolarHBondContact OD2-OG 3.34Å; D226-V231 HydrophobicContact CB-CB 4.14Å; D226-V231 HydrophobicContact CB-CG1 3.95Å; D226-V231 HydrophobicContact CB-CG2 4.27Å; D226-Q232 PolarHBondContact O-NE2 3.08Å
227P93.9Very high97Very high91 Ų9148.6 Ų48.659%0.59125%0.25SC*.  trans-78-4.6-175.633.1-36.5000113.7F225 Q232F225-P227 WeakPolarHBondContact O-CD 3.31Å; P227-Q232 WeakPolarHBondContact O-CG 3.21Å
228S96.6Very high97.1Very high33 Ų3349.2 Ų49.223%0.23125%0.252CS..  trans-57134179.857.50000111.8D226 E230 V231 Q232D226-S228 PolarHBondContact O-N 2.82Å; D226-S228 WeakPolarHBondContact OD1-CB 3.36Å; D226-S228 PolarHBondContact OD1-N 2.93Å; D226-S228 PolarHBondContact OD1-OG 2.77Å; D226-S228 PolarHBondContact OD2-OG 3.34Å; S228-E230 PolarHBondContact O-N 2.86Å; S228-V231 PolarHBondContact O-N 3.44Å; S228-V231 WeakPolarHBondContact OG-CB 3.37Å; S228-V231 VanDerWaalsContact OG-CG2 3.25Å; S228-V231 WeakPolarHBondContact OG-CG2 3.4Å; S228-Q232 VanDerWaalsContact O-CG 3.22Å; S228-Q232 WeakPolarHBondContact O-CG 3.39Å; S228-Q232 PolarHBondContact O-N 3.36Å
229P96.9Very high97.1Very high86 Ų8654 Ų5456%0.55827%0.273SS*.Hα-helixtrans-52.2-33.9-178-28.735.4000114K233P229-K233 WeakPolarHBondContact O-CG 3.37Å; P229-K233 PolarHBondContact O-N 3.03Å
230E97.2Very high97Very high121 Ų12151.6 Ų51.657%0.56527%0.266SS*.Hα-helixtrans-66.4-42.6179.8-64.865.4-143.100111.7S228S228-E230 PolarHBondContact O-N 2.86Å
231V96.6Very high97Very high29 Ų2951.6 Ų51.618%0.17627%0.266CS..Hα-helixtrans-77.1-36.8177.4179.10000110.6M224 D226 S228 K233 K234M224-V231 HydrophobicContact CB-CG1 3.76Å; M224-V231 HydrophobicContact CG-CG1 3.87Å; D226-V231 HydrophobicContact CB-CB 4.14Å; D226-V231 HydrophobicContact CB-CG1 3.95Å; D226-V231 HydrophobicContact CB-CG2 4.27Å; S228-V231 PolarHBondContact O-N 3.44Å; S228-V231 WeakPolarHBondContact OG-CB 3.37Å; S228-V231 VanDerWaalsContact OG-CG2 3.25Å; S228-V231 WeakPolarHBondContact OG-CG2 3.4Å; V231-K233 PolarHBondContact O-N 3.35Å; V231-K234 VanDerWaalsContact O-CB 3.24Å; V231-K234 WeakPolarHBondContact O-CB 3.33Å; V231-K234 WeakPolarHBondContact O-CG 3.44Å; V231-K234 PolarHBondContact O-N 3.27Å
232Q96.6Very high96.9Very high49 Ų4953.7 Ų53.723%0.22927%0.273CS..Hα-helixtrans-60.5-30.3177.2-66.1-69.5-56.800112.7M224 D226 P227 S228 K234 K235M224-Q232 PolarHBondContact O-NE2 3.06Å; D226-Q232 PolarHBondContact O-NE2 3.08Å; P227-Q232 WeakPolarHBondContact O-CG 3.21Å; S228-Q232 VanDerWaalsContact O-CG 3.22Å; S228-Q232 WeakPolarHBondContact O-CG 3.39Å; S228-Q232 PolarHBondContact O-N 3.36Å; Q232-K234 PolarHBondContact O-N 3.01Å; Q232-K234 VanDerWaalsContact O-N 3.15Å; Q232-K235 VanDerWaalsContact CD-CE 3.44Å; Q232-K235 VanDerWaalsContact O-CB 3.3Å; Q232-K235 WeakPolarHBondContact O-CB 3.43Å; Q232-K235 VanDerWaalsContact O-CG 3.23Å; Q232-K235 WeakPolarHBondContact O-CG 3.44Å; Q232-K235 PolarHBondContact O-N 3.11Å; Q232-K235 VanDerWaalsContact O-N 3.14Å
233K96.2Very high96.7Very high161 Ų16155.9 Ų55.970%0.729%0.287SS*.THydrogen-bonded Turntrans-60.7-19.3171.7-74.2167.2-174172.40114.1P229 V231 K235P229-K233 WeakPolarHBondContact O-CG 3.37Å; P229-K233 PolarHBondContact O-N 3.03Å; V231-K233 PolarHBondContact O-N 3.35Å; K233-K235 VanDerWaalsContact C-N 3.29Å
234K95.8Very high96.6Very high117 Ų11762.7 Ų62.751%0.50932%0.316SS..THydrogen-bonded Turntrans-76.7-17.1178.5-60.2-180-179.5174.40112.7M224 V231 Q232 Y236 R283M224-K234 HydrophobicContact CE-CB 3.92Å; M224-K234 HydrophobicContact CG-CB 4.46Å; V231-K234 VanDerWaalsContact O-CB 3.24Å; V231-K234 WeakPolarHBondContact O-CB 3.33Å; V231-K234 WeakPolarHBondContact O-CG 3.44Å; V231-K234 PolarHBondContact O-N 3.27Å; Q232-K234 PolarHBondContact O-N 3.01Å; Q232-K234 VanDerWaalsContact O-N 3.15Å; K234-Y236 WeakPolarHBondContact O-CD1 3.25Å; K234-R283 PolarHBondContact O-NH2 3.48Å
235K96.8Very high96.4Very high50 Ų5068.9 Ų68.922%0.21735%0.345CS..  trans-58.3147.3175.6-64.8179.8165.9-167.90111.6V222 E223 M224 Q232 K233 R283V222-K235 VanDerWaalsContact O-CA 3.31Å; V222-K235 WeakPolarHBondContact O-CA 3.41Å; V222-K235 WeakPolarHBondContact O-CB 3.24Å; E223-K235 VanDerWaalsContact OE2-CD 3.23Å; E223-K235 WeakPolarHBondContact OE2-CD 3.4Å; E223-K235 WeakPolarHBondContact OE2-CE 3.29Å; E223-K235 IonicContact OE2-NZ 3.76Å; E223-K235 PolarHBondContact OE2-NZ 3.1Å; M224-K235 HydrophobicContact CB-CG 4.49Å; M224-K235 HydrophobicContact CG-CG 4.02Å; Q232-K235 VanDerWaalsContact CD-CE 3.44Å; Q232-K235 VanDerWaalsContact O-CB 3.3Å; Q232-K235 WeakPolarHBondContact O-CB 3.43Å; Q232-K235 VanDerWaalsContact O-CG 3.23Å; Q232-K235 WeakPolarHBondContact O-CG 3.44Å; Q232-K235 PolarHBondContact O-N 3.11Å; Q232-K235 VanDerWaalsContact O-N 3.14Å; K233-K235 VanDerWaalsContact C-N 3.29Å; K235-R283 PolarHBondContact O-NH2 2.79Å
236Y97.8Very high96.3Very high33 Ų3371.3 Ų71.313%0.12937%0.374CS..EExtended strand (participates in β ladder)trans-165.3162.917567.4-74.2000110.7A221 V222 K234 F238 G280 R283A221-Y236 WeakPolarHBondContact CA-O 3.24Å; V222-Y236 HydrophobicContact CB-CD1 3.84Å; V222-Y236 HydrophobicContact CB-CE1 3.51Å; V222-Y236 HydrophobicContact CG1-CD1 4.44Å; V222-Y236 HydrophobicContact CG1-CE1 3.92Å; V222-Y236 HydrophobicContact CG2-CD1 4.14Å; V222-Y236 HydrophobicContact CG2-CE1 3.43Å; V222-Y236 VanDerWaalsContact CG2-CE1 3.43Å; V222-Y236 HydrophobicContact CG2-CE2 4.14Å; V222-Y236 WeakPolarHBondContact CG2-OH 3.39Å; V222-Y236 PolarHBondContact N-O 3.11Å; V222-Y236 PolarHBondContact O-N 3.21Å; K234-Y236 WeakPolarHBondContact O-CD1 3.25Å; Y236-F238 AromaticContact CD2-CD1 3.83Å; Y236-F238 HydrophobicContact CD2-CD1 3.83Å; Y236-F238 HydrophobicContact CD2-CE1 4.35Å; Y236-F238 AromaticContact CE2-CD1 3.44Å; Y236-F238 HydrophobicContact CE2-CD1 3.44Å; Y236-F238 VanDerWaalsContact CE2-CD1 3.44Å; Y236-F238 AromaticContact CE2-CE1 3.52Å; Y236-F238 HydrophobicContact CE2-CE1 3.52Å; Y236-G280 WeakPolarHBondContact CE1-O 3.44Å; Y236-G280 VanDerWaalsContact CZ-O 3.3Å; Y236-G280 WeakPolarHBondContact OH-CA 3.34Å; Y236-G280 PolarHBondContact OH-O 3.3Å; Y236-R283 HydrophobicContact CD1-CG 4.21Å; Y236-R283 HydrophobicContact CD2-CG 4.04Å; Y236-R283 HydrophobicContact CE1-CG 3.9Å; Y236-R283 HydrophobicContact CE2-CB 4.01Å; Y236-R283 HydrophobicContact CE2-CG 3.72Å; Y236-R283 HydrophobicContact CG-CG 4.3Å
237A97.9Very high96.2Very high47 Ų4775.6 Ų75.639%0.38840%0.397SS..EExtended strand (participates in β ladder)trans-137.3149.317500000110.1L195 I220 A221L195-A237 HydrophobicContact CD2-CB 3.94Å; I220-A237 VanDerWaalsContact O-CA 3.25Å; I220-A237 WeakPolarHBondContact O-CA 3.25Å; I220-A237 WeakPolarHBondContact O-CB 3.34Å; A221-A237 HydrophobicContact CB-CB 3.87Å
238F97.7Very high96.3Very high39 Ų3979.2 Ų79.217%0.17140%0.403CS..EExtended strand (participates in β ladder)trans-150.4161179.264.6-86.4000112.6R219 I220 Y236 C240 F266 W278R219-F238 VanDerWaalsContact CA-O 3.24Å; R219-F238 WeakPolarHBondContact CA-O 3.45Å; R219-F238 WeakPolarHBondContact CB-O 3.17Å; I220-F238 HydrophobicContact CD1-CD1 3.65Å; I220-F238 HydrophobicContact CD1-CE1 3.09Å; I220-F238 HydrophobicContact CD1-CZ 3.62Å; I220-F238 HydrophobicContact CG1-CD1 4.12Å; I220-F238 HydrophobicContact CG1-CE1 3.55Å; I220-F238 HydrophobicContact CG1-CE2 4.11Å; I220-F238 HydrophobicContact CG1-CZ 3.53Å; I220-F238 PolarHBondContact N-O 2.85Å; I220-F238 VanDerWaalsContact N-O 3.15Å; I220-F238 PolarHBondContact O-N 3.42Å; Y236-F238 AromaticContact CD2-CD1 3.83Å; Y236-F238 HydrophobicContact CD2-CD1 3.83Å; Y236-F238 HydrophobicContact CD2-CE1 4.35Å; Y236-F238 AromaticContact CE2-CD1 3.44Å; Y236-F238 HydrophobicContact CE2-CD1 3.44Å; Y236-F238 VanDerWaalsContact CE2-CD1 3.44Å; Y236-F238 AromaticContact CE2-CE1 3.52Å; Y236-F238 HydrophobicContact CE2-CE1 3.52Å; F238-C240 HydrophobicContact CD2-CB 4.17Å; F238-C240 HydrophobicContact CE2-CB 3.86Å; F238-F266 HydrophobicContact CZ-CZ 4.22Å; F238-W278 HydrophobicContact CD2-CH2 4.22Å; F238-W278 HydrophobicContact CD2-CZ3 4.1Å; F238-W278 AromaticContact CE2-CD2 3.79Å; F238-W278 HydrophobicContact CE2-CD2 3.79Å; F238-W278 AromaticContact CE2-CE2 3.85Å; F238-W278 AromaticContact CE2-CE3 3.55Å; F238-W278 HydrophobicContact CE2-CE3 3.55Å; F238-W278 AromaticContact CE2-CH2 3.57Å; F238-W278 HydrophobicContact CE2-CH2 3.57Å; F238-W278 AromaticContact CE2-CZ2 3.79Å; F238-W278 HydrophobicContact CE2-CZ2 3.79Å; F238-W278 AromaticContact CE2-CZ3 3.41Å; F238-W278 HydrophobicContact CE2-CZ3 3.41Å; F238-W278 VanDerWaalsContact CE2-CZ3 3.41Å; F238-W278 AromaticContact CZ-CD2 3.79Å; F238-W278 HydrophobicContact CZ-CD2 3.79Å; F238-W278 AromaticContact CZ-CE3 3.73Å; F238-W278 HydrophobicContact CZ-CE3 3.73Å; F238-W278 HydrophobicContact CZ-CG 4.27Å; F238-W278 HydrophobicContact CZ-CZ3 4.09Å
239K97Very high96.2Very high102 Ų10282.3 Ų82.344%0.44341%0.414SS..EExtended strand (participates in β ladder)trans-85.1133.7176.3-57.8174.7173.2-1690109.3R219 R242R219-K239 HydrophobicContact CG-CG 4.1Å; R219-K239 VanDerWaalsContact NH2-CE 3.33Å; K239-R242 VanDerWaalsContact CD-CZ 3.43Å; K239-R242 VanDerWaalsContact NZ-NH1 3.2Å
240C97Very high96.2Very high15 Ų1580.9 Ų80.910%0.10140%0.404CS..  trans-137.5-26.4-173.944.10000115.6G218 F238 N276 W278G218-C240 PolarHBondContact O-N 3.43Å; F238-C240 HydrophobicContact CD2-CB 4.17Å; F238-C240 HydrophobicContact CE2-CB 3.86Å; C240-N276 PolarHBondContact O-ND2 3.09Å; C240-W278 HydrophobicContact CB-CH2 3.97Å; C240-W278 HydrophobicContact CB-CZ2 3.48Å; C240-W278 VanDerWaalsContact CB-CZ2 3.48Å
241H97.9Very high96.2Very high0 Ų078.4 Ų78.40%039%0.394CS..SBendtrans-12582.1-178.2-72.6-81.9000110.3G218 Y252 V254 T268 G270 D272 I274 N276G218-H241 PolarHBondContact O-N 3.21Å; H241-Y252 PolarHBondContact O-N 3.16Å; H241-V254 HydrophobicContact CB-CG2 4.44Å; H241-T268 WeakPolarHBondContact NE2-CB 3.21Å; H241-T268 PolarHBondContact NE2-O 2.98Å; H241-T268 PolarHBondContact NE2-OG1 3.22Å; H241-G270 PolarHBondContact CE1-N 2.93Å; H241-G270 VanDerWaalsContact CE1-N 3.29Å; H241-D272 IonicContact CE1-OD1 3.7Å; H241-D272 IonicContact CG-OD1 3.63Å; H241-D272 IonicContact CG-OD2 2.68Å; H241-D272 IonicContact ND1-OD1 3.29Å; H241-D272 PolarHBondContact ND1-OD1 3.13Å; H241-D272 IonicContact ND1-OD2 3.91Å; H241-D272 PolarHBondContact ND1-OD2 3.48Å; H241-D272 VanDerWaalsContact ND1-OD2 3.08Å; H241-I274 PolarHBondContact CE1-O 2.73Å; H241-N276 PolarHBondContact CE1-ND2 3.16Å; H241-N276 VanDerWaalsContact CE1-ND2 3.32Å
242R96.1Very high96.2Very high43 Ų4378.9 Ų78.916%0.16239%0.392CS..EExtended strand (participates in β ladder)trans-146.3140.8-177-57.6-172.1-179-145.1-7.5110.1E217 K239 E249 T250 I251E217-R242 PolarHBondContact O-NH2 3.31Å; E217-R242 IonicContact OE1-CZ 3.79Å; E217-R242 IonicContact OE1-NH2 3.63Å; E217-R242 PolarHBondContact OE1-NH2 2.88Å; K239-R242 VanDerWaalsContact CD-CZ 3.43Å; K239-R242 VanDerWaalsContact NZ-NH1 3.2Å; R242-E249 HydrophobicContact CB-CG 4.27Å; R242-E249 WeakPolarHBondContact CD-OE1 3.31Å; R242-E249 IonicContact NH1-OE1 2.79Å; R242-E249 IonicContact NH1-OE2 3.77Å; R242-E249 PolarHBondContact NH1-OE2 3.46Å; R242-T250 CarbonylContact C-O 3.6Å; R242-T250 VanDerWaalsContact CA-O 3.3Å; R242-T250 WeakPolarHBondContact CA-O 3.42Å; R242-I251 HydrophobicContact CG-CG1 4.34Å; R242-I251 HydrophobicContact CG-CG2 4.48Å
243V94.8Very high96.3Very high47 Ų4777.7 Ų77.729%0.28539%0.389SS..EExtended strand (participates in β ladder)trans-123.7126.3178.2-177.40000108.4E245 E249 T250 Y252 D272V243-E245 HydrophobicContact CG1-CG 4.18Å; V243-E249 WeakPolarHBondContact O-CA 3.39Å; V243-T250 PolarHBondContact N-O 3.49Å; V243-T250 PolarHBondContact O-N 3.12Å; V243-Y252 HydrophobicContact CB-CE2 4.07Å; V243-Y252 HydrophobicContact CG2-CD2 4.32Å; V243-Y252 HydrophobicContact CG2-CE2 3.74Å; V243-D272 HydrophobicContact CG2-CB 4.48Å
244K94.9Very high96.4Very high158 Ų15870 Ų7069%0.68736%0.356SS*.EExtended strand (participates in β ladder)trans-102.4119.4176.4-172.6176.8179.7-179.20109.6G246 K248K244-G246 WeakPolarHBondContact CE-O 3.34Å; K244-K248 WeakPolarHBondContact CA-O 3.17Å
245E93.9Very high96.5Very high135 Ų13565.7 Ų65.763%0.63134%0.338SS*.EExtended strand (participates in β ladder)trans-122.3106.7175.6-68.8179.8177.800108.8V243 D247 K248V243-E245 HydrophobicContact CG1-CG 4.18Å; E245-D247 PolarHBondContact O-N 2.98Å; E245-K248 PolarHBondContact N-O 3.24Å; E245-K248 PolarHBondContact O-N 3.12Å
246G94.2Very high96.6Very high64 Ų6463.6 Ų63.666%0.6633%0.33SS*.THydrogen-bonded Turntrans56.6-121.3-171.200000111.4K244K244-G246 WeakPolarHBondContact CE-O 3.34Å
247D94.3Very high96.6Very high168 Ų16862.5 Ų62.590%0.89833%0.326SS*.THydrogen-bonded Turntrans-91.7-1179.1-65.9-35.4000114.2E245E245-D247 PolarHBondContact O-N 2.98Å
248K95.6Very high96.7Very high166 Ų16660.5 Ų60.572%0.72231%0.31SS*.EExtended strand (participates in β ladder)trans-99.6129.3178.4-66.7-177.5179.3178.50110.5K244 E245K244-K248 WeakPolarHBondContact CA-O 3.17Å; E245-K248 PolarHBondContact N-O 3.24Å; E245-K248 PolarHBondContact O-N 3.12Å
249E95.9Very high96.7Very high98 Ų9859 Ų5946%0.45830%0.303SS..EExtended strand (participates in β ladder)trans-106.9111168.6-174.9-178.5-140.600108.5R242 V243R242-E249 HydrophobicContact CB-CG 4.27Å; R242-E249 WeakPolarHBondContact CD-OE1 3.31Å; R242-E249 IonicContact NH1-OE1 2.79Å; R242-E249 IonicContact NH1-OE2 3.77Å; R242-E249 PolarHBondContact NH1-OE2 3.46Å; V243-E249 WeakPolarHBondContact O-CA 3.39Å
250T96.2Very high96.8Very high56 Ų5654.6 Ų54.634%0.34428%0.284SS..EExtended strand (participates in β ladder)trans-86.7129.9172.7-53.60000109.1R242 V243 Y252R242-T250 CarbonylContact C-O 3.6Å; R242-T250 VanDerWaalsContact CA-O 3.3Å; R242-T250 WeakPolarHBondContact CA-O 3.42Å; V243-T250 PolarHBondContact N-O 3.49Å; V243-T250 PolarHBondContact O-N 3.12Å; T250-Y252 HydrophobicContact CG2-CD2 4.18Å; T250-Y252 HydrophobicContact CG2-CE1 4.2Å; T250-Y252 HydrophobicContact CG2-CE2 3.46Å; T250-Y252 VanDerWaalsContact CG2-CE2 3.46Å; T250-Y252 VanDerWaalsContact CG2-CZ 3.48Å
251I96.9Very high96.7Very high69 Ų6958.2 Ų58.235%0.35430%0.3SS..EExtended strand (participates in β ladder)trans-107.5130.1-178.3-58.1173.7000108.4E217 R242E217-I251 WeakPolarHBondContact O-CG2 3.18Å; R242-I251 HydrophobicContact CG-CG1 4.34Å; R242-I251 HydrophobicContact CG-CG2 4.48Å
252Y97.6Very high96.6Very high39 Ų3961.3 Ų61.315%0.15333%0.331CS..  trans-114.4135.8-178.2-65.3-93.5000110.5G218 H241 V243 T250 C271 D272G218-Y252 WeakPolarHBondContact CA-O 3.42Å; G218-Y252 PolarHBondContact N-O 3.14Å; H241-Y252 PolarHBondContact O-N 3.16Å; V243-Y252 HydrophobicContact CB-CE2 4.07Å; V243-Y252 HydrophobicContact CG2-CD2 4.32Å; V243-Y252 HydrophobicContact CG2-CE2 3.74Å; T250-Y252 HydrophobicContact CG2-CD2 4.18Å; T250-Y252 HydrophobicContact CG2-CE1 4.2Å; T250-Y252 HydrophobicContact CG2-CE2 3.46Å; T250-Y252 VanDerWaalsContact CG2-CE2 3.46Å; T250-Y252 VanDerWaalsContact CG2-CZ 3.48Å; Y252-C271 VanDerWaalsContact CD1-C 3.47Å; Y252-C271 HydrophobicContact CD1-CB 4.09Å; Y252-C271 WeakPolarHBondContact CD1-O 3.31Å; Y252-D272 HydrophobicContact CD1-CB 3.99Å; Y252-D272 HydrophobicContact CD2-CB 3.65Å; Y252-D272 HydrophobicContact CE1-CB 4.33Å; Y252-D272 HydrophobicContact CE2-CB 4.02Å; Y252-D272 HydrophobicContact CG-CB 3.61Å
253P98Very high96.6Very high24 Ų2462.8 Ų62.816%0.15634%0.338CS..  trans-54.2142.3173.7-29.436.5000113.4I216 I255 G270 C271I216-P253 HydrophobicContact CB-CB 4.31Å; I216-P253 HydrophobicContact CB-CG 4.18Å; I216-P253 HydrophobicContact CG2-CB 4.28Å; I216-P253 HydrophobicContact CG2-CG 4.36Å; P253-I255 HydrophobicContact CB-CD1 3.63Å; P253-I255 HydrophobicContact CB-CG1 4.04Å; P253-G270 VanDerWaalsContact O-CA 3.23Å; P253-G270 WeakPolarHBondContact O-CA 3.45Å; P253-C271 PolarHBondContact O-N 2.87Å; P253-C271 VanDerWaalsContact O-N 3.12Å
254V98.6Very high96.7Very high0 Ų061.2 Ų61.20%033%0.328CS..EExtended strand (participates in β ladder)trans-90.8111.1165.7-1690000107.8C201 S215 I220 H241 I257C201-V254 PolarHBondContact SG-O 2.81Å; S215-V254 PolarHBondContact O-N 2.86Å; I220-V254 HydrophobicContact CG2-CB 4.41Å; I220-V254 HydrophobicContact CG2-CG1 3.92Å; I220-V254 HydrophobicContact CG2-CG2 4.23Å; H241-V254 HydrophobicContact CB-CG2 4.44Å; V254-I257 HydrophobicContact CG1-CG1 4.4Å
255I97.8Very high96.9Very high26 Ų2653.7 Ų53.713%0.13330%0.295CS..EExtended strand (participates in β ladder)trans-106.5-30.7-173.6-56.6-60.2000112R200 C201 P253 G269 M315R200-I255 HydrophobicContact CB-CD1 3.98Å; R200-I255 HydrophobicContact CG-CD1 3.99Å; C201-I255 VanDerWaalsContact CB-O 3.32Å; C201-I255 WeakPolarHBondContact CB-O 3.04Å; P253-I255 HydrophobicContact CB-CD1 3.63Å; P253-I255 HydrophobicContact CB-CG1 4.04Å; I255-G269 PolarHBondContact N-O 2.97Å; I255-M315 HydrophobicContact CB-SD 4.09Å; I255-M315 HydrophobicContact CG1-SD 3.92Å; I255-M315 HydrophobicContact CG2-CE 3.82Å; I255-M315 HydrophobicContact CG2-SD 3.67Å
256A98.5Very high97.1Very high6 Ų647.3 Ų47.35%0.0527%0.265CS..EExtended strand (participates in β ladder)trans-121.6135.6-17700000111.7T268 G269 I296 L299A256-T268 CarbonylContact O-C 3.57Å; A256-T268 WeakPolarHBondContact O-CA 3.33Å; A256-G269 PolarHBondContact N-O 2.83Å; A256-G269 PolarHBondContact O-N 2.88Å; A256-I296 HydrophobicContact CB-CG2 4.37Å; A256-L299 HydrophobicContact CB-CB 4.06Å; A256-L299 HydrophobicContact CB-CD1 3.93Å; A256-L299 HydrophobicContact CB-CG 3.77Å
257I98.8Very high97.3Very high10 Ų1044.2 Ų44.25%0.05123%0.234CC..EExtended strand (participates in β ladder)trans-132.6133.7169.3-62.6172.5000107.4C201 Q203 I212 I220 V254 F266 A267 T268C201-I257 VanDerWaalsContact SG-CD1 3.58Å; Q203-I257 HydrophobicContact CB-CB 4.24Å; Q203-I257 HydrophobicContact CB-CG2 3.85Å; I212-I257 HydrophobicContact CB-CD1 4.39Å; I212-I257 HydrophobicContact CG2-CD1 3.83Å; I220-I257 HydrophobicContact CG2-CD1 4.24Å; V254-I257 HydrophobicContact CG1-CG1 4.4Å; I257-F266 HydrophobicContact CG2-CD2 4.39Å; I257-A267 WeakPolarHBondContact CA-O 3.41Å; I257-T268 HydrophobicContact CG1-CG2 4.35Å
258A98.7Very high97.5Very high6 Ų636.2 Ų36.25%0.0519%0.191CC..EExtended strand (participates in β ladder)trans-138.7136.917500000110.6F266 A267 L299 F301A258-F266 CarbonylContact O-C 3.56Å; A258-F266 VanDerWaalsContact O-CA 3.23Å; A258-F266 WeakPolarHBondContact O-CA 3.3Å; A258-F266 WeakPolarHBondContact O-CB 3.29Å; A258-A267 PolarHBondContact N-O 3.02Å; A258-A267 PolarHBondContact O-N 2.93Å; A258-L299 HydrophobicContact CB-CB 3.73Å; A258-F301 HydrophobicContact CB-CD2 3.92Å; A258-F301 HydrophobicContact CB-CE2 4.36Å; A258-F301 WeakPolarHBondContact O-CE2 3.06Å
259F98.6Very high97.7Very high6 Ų628.3 Ų28.33%0.02616%0.156CC..EExtended strand (participates in β ladder)trans-94.1136.7176.4-82.8-83.1000112.3Q203 C204 F205 P206 I212 Q261 T265 F266 F301Q203-F259 HydrophobicContact CB-CD2 4.1Å; Q203-F259 HydrophobicContact CB-CE2 3.92Å; Q203-F259 HydrophobicContact CG-CD2 3.47Å; Q203-F259 VanDerWaalsContact CG-CD2 3.47Å; Q203-F259 HydrophobicContact CG-CE2 3.8Å; C204-F259 WeakPolarHBondContact O-CD2 3.39Å; C204-F259 WeakPolarHBondContact O-CE2 3.21Å; F205-F259 HydrophobicContact CB-CZ 4.43Å; F205-F259 HydrophobicContact CD1-CD1 4.22Å; F205-F259 AromaticContact CD1-CE1 3.18Å; F205-F259 HydrophobicContact CD1-CE1 3.18Å; F205-F259 AromaticContact CD1-CZ 3.35Å; F205-F259 HydrophobicContact CD1-CZ 3.35Å; F205-F259 HydrophobicContact CD2-CZ 4.49Å; F205-F259 AromaticContact CE1-CE1 3.48Å; F205-F259 HydrophobicContact CE1-CE1 3.48Å; F205-F259 VanDerWaalsContact CE1-CE1 3.48Å; F205-F259 AromaticContact CE1-CZ 3.64Å; F205-F259 HydrophobicContact CE1-CZ 3.64Å; F205-F259 HydrophobicContact CG-CE1 4.07Å; F205-F259 AromaticContact CG-CZ 3.85Å; F205-F259 HydrophobicContact CG-CZ 3.85Å; F205-F259 HydrophobicContact CZ-CZ 4.29Å; P206-F259 VanDerWaalsContact CD-CD1 3.49Å; P206-F259 VanDerWaalsContact CD-CG 3.44Å; P206-F259 HydrophobicContact CG-CB 3.64Å; P206-F259 HydrophobicContact CG-CD1 4.17Å; P206-F259 HydrophobicContact CG-CG 3.95Å; I212-F259 HydrophobicContact CD1-CE1 4.03Å; I212-F259 HydrophobicContact CD1-CE2 4.28Å; I212-F259 HydrophobicContact CD1-CZ 3.43Å; I212-F259 VanDerWaalsContact CD1-CZ 3.43Å; I212-F259 HydrophobicContact CG1-CE2 4.42Å; I212-F259 HydrophobicContact CG1-CZ 3.79Å; F259-Q261 PolarHBondContact O-N 2.82Å; F259-Q261 PolarHBondContact O-NE2 2.88Å; F259-T265 WeakPolarHBondContact CA-O 3.47Å; F259-T265 WeakPolarHBondContact CD1-O 3.35Å; F259-F266 HydrophobicContact CD1-CB 3.7Å; F259-F266 HydrophobicContact CE1-CB 3.7Å; F259-F266 HydrophobicContact CE1-CD1 4.01Å; F259-F266 HydrophobicContact CE1-CG 4.18Å; F259-F266 HydrophobicContact CG-CB 4.16Å; F259-F266 HydrophobicContact CZ-CB 4.19Å; F259-F301 WeakPolarHBondContact O-CD2 3.25Å
260H98.1Very high97.8Very high10 Ų1023.7 Ų23.75%0.04614%0.135CC..EExtended strand (participates in β ladder)trans-76.5112.9159.2-177.1-58.8000108.5G262 Y263 N264 T265 F301 G305H260-G262 PolarHBondContact ND1-N 2.9Å; H260-G262 VanDerWaalsContact ND1-N 3.18Å; H260-G262 PolarHBondContact O-N 3.47Å; H260-Y263 AromaticContact CE1-CD2 3.29Å; H260-Y263 WeakPolarHBondContact CE1-CD2 3.23Å; H260-Y263 AromaticContact CE1-CE2 3.72Å; H260-Y263 AromaticContact ND1-CD2 3.64Å; H260-Y263 PolarHBondContact ND1-N 2.88Å; H260-Y263 AromaticContact NE2-CD2 3.6Å; H260-Y263 AromaticContact NE2-CE2 3.85Å; H260-N264 WeakPolarHBondContact O-CA 2.92Å; H260-N264 PolarHBondContact O-N 2.76Å; H260-T265 PolarHBondContact N-O 3.02Å; H260-F301 HydrophobicContact CB-CD1 4.27Å; H260-F301 HydrophobicContact CB-CD2 4.27Å; H260-F301 HydrophobicContact CB-CE1 4.28Å; H260-F301 HydrophobicContact CB-CE2 4.27Å; H260-F301 HydrophobicContact CB-CG 4.26Å; H260-F301 HydrophobicContact CB-CZ 4.28Å; H260-G305 PolarHBondContact CD2-O 3.31Å; H260-G305 WeakPolarHBondContact NE2-CA 3.48Å; H260-G305 PolarHBondContact NE2-O 2.89Å
261Q95.4Very high97.9Very high91 Ų9121.3 Ų21.343%0.42512%0.121SC..THydrogen-bonded Turntrans-61.6-40.8-170.8-58.8-58.4-45.700113.2F259F259-Q261 PolarHBondContact O-N 2.82Å; F259-Q261 PolarHBondContact O-NE2 2.88Å
262G94.9Very high97.9Very high65 Ų6518.6 Ų18.667%0.6711%0.107SC*.THydrogen-bonded Turntrans-68.4-45.3-177.500000115.2H260H260-G262 PolarHBondContact ND1-N 2.9Å; H260-G262 VanDerWaalsContact ND1-N 3.18Å; H260-G262 PolarHBondContact O-N 3.47Å
263Y97.1Very high97.9Very high74 Ų7416.7 Ų16.729%0.2910%0.099SC..THydrogen-bonded Turntrans-96.6-7.9-176.7-63.7-60.6000114.5H260 T265 E336 V339 K340H260-Y263 AromaticContact CE1-CD2 3.29Å; H260-Y263 WeakPolarHBondContact CE1-CD2 3.23Å; H260-Y263 AromaticContact CE1-CE2 3.72Å; H260-Y263 AromaticContact ND1-CD2 3.64Å; H260-Y263 PolarHBondContact ND1-N 2.88Å; H260-Y263 AromaticContact NE2-CD2 3.6Å; H260-Y263 AromaticContact NE2-CE2 3.85Å; Y263-T265 PolarHBondContact O-N 2.85Å; Y263-T265 VanDerWaalsContact O-N 3.13Å; Y263-E336 HydrophobicContact CE2-CG 4.38Å; Y263-E336 WeakPolarHBondContact OH-CG 3.37Å; Y263-E336 PolarHBondContact OH-OE1 2.57Å; Y263-V339 HydrophobicContact CD2-CB 4.12Å; Y263-V339 HydrophobicContact CD2-CG2 3.68Å; Y263-V339 HydrophobicContact CE2-CG2 3.79Å; Y263-K340 HydrophobicContact CD1-CB 4.27Å; Y263-K340 HydrophobicContact CD1-CG 4.05Å; Y263-K340 HydrophobicContact CD2-CB 4.44Å; Y263-K340 HydrophobicContact CE1-CB 4.05Å; Y263-K340 HydrophobicContact CE1-CD 3.92Å; Y263-K340 HydrophobicContact CE1-CG 3.72Å; Y263-K340 HydrophobicContact CE2-CB 4.25Å; Y263-K340 HydrophobicContact CG-CB 4.47Å
264N97Very high97.9Very high15 Ų1516.5 Ų16.58%0.0810%0.097CC..THydrogen-bonded Turntrans57.625.2-176.8-156.588.3000112.8F205 P206 N207 H260 F281F205-N264 WeakPolarHBondContact CD1-ND2 3.4Å; P206-N264 WeakPolarHBondContact CD-OD1 3.3Å; N207-N264 WeakPolarHBondContact CB-OD1 3.49Å; N207-N264 PolarHBondContact N-OD1 2.83Å; H260-N264 WeakPolarHBondContact O-CA 2.92Å; H260-N264 PolarHBondContact O-N 2.76Å; N264-F281 HydrophobicContact CB-CE2 4.3Å; N264-F281 WeakPolarHBondContact ND2-CE2 3.28Å; N264-F281 VanDerWaalsContact ND2-CZ 3.28Å; N264-F281 WeakPolarHBondContact ND2-CZ 3.15Å
265T98.2Very high97.9Very high0 Ų016.5 Ų16.50%010%0.097CC..EExtended strand (participates in β ladder)trans-91.9163.8168.9550000109.4F259 H260 Y263 W278 D279 L286 V339 P341F259-T265 WeakPolarHBondContact CA-O 3.47Å; F259-T265 WeakPolarHBondContact CD1-O 3.35Å; H260-T265 PolarHBondContact N-O 3.02Å; Y263-T265 PolarHBondContact O-N 2.85Å; Y263-T265 VanDerWaalsContact O-N 3.13Å; T265-W278 WeakPolarHBondContact CA-O 3.44Å; T265-W278 WeakPolarHBondContact CB-O 3.14Å; T265-D279 HydrophobicContact CG2-CB 4.35Å; T265-L286 HydrophobicContact CG2-CD1 3.92Å; T265-V339 WeakPolarHBondContact CB-O 3.45Å; T265-V339 WeakPolarHBondContact CG2-O 3.37Å; T265-V339 PolarHBondContact OG1-O 3.42Å; T265-P341 HydrophobicContact CG2-CG 3.84Å
266F98.6Very high97.9Very high0 Ų015.3 Ų15.30%09%0.091CC..EExtended strand (participates in β ladder)trans-140.1149.1-172.963.2-83000112.9I212 I220 F238 I257 A258 F259 T268 I277 W278I212-F266 HydrophobicContact CD1-CB 4.43Å; I212-F266 HydrophobicContact CD1-CD1 3.34Å; I212-F266 HydrophobicContact CD1-CD2 3.79Å; I212-F266 HydrophobicContact CD1-CE1 3.3Å; I212-F266 HydrophobicContact CD1-CE2 3.76Å; I212-F266 HydrophobicContact CD1-CG 3.59Å; I212-F266 HydrophobicContact CD1-CZ 3.53Å; I220-F266 HydrophobicContact CD1-CZ 4.4Å; I220-F266 HydrophobicContact CG1-CE2 4.47Å; F238-F266 HydrophobicContact CZ-CZ 4.22Å; I257-F266 HydrophobicContact CG2-CD2 4.39Å; A258-F266 CarbonylContact O-C 3.56Å; A258-F266 VanDerWaalsContact O-CA 3.23Å; A258-F266 WeakPolarHBondContact O-CA 3.3Å; A258-F266 WeakPolarHBondContact O-CB 3.29Å; F259-F266 HydrophobicContact CD1-CB 3.7Å; F259-F266 HydrophobicContact CE1-CB 3.7Å; F259-F266 HydrophobicContact CE1-CD1 4.01Å; F259-F266 HydrophobicContact CE1-CG 4.18Å; F259-F266 HydrophobicContact CG-CB 4.16Å; F259-F266 HydrophobicContact CZ-CB 4.19Å; F266-T268 HydrophobicContact CD2-CG2 3.78Å; F266-T268 HydrophobicContact CE2-CG2 3.67Å; F266-I277 CarbonylContact O-C 3.48Å; F266-I277 WeakPolarHBondContact O-CA 3.41Å; F266-W278 HydrophobicContact CD1-CB 4.18Å; F266-W278 HydrophobicContact CD2-CB 4.24Å; F266-W278 AromaticContact CD2-CD1 3.85Å; F266-W278 HydrophobicContact CD2-CG 4.37Å; F266-W278 HydrophobicContact CE1-CB 3.71Å; F266-W278 HydrophobicContact CE2-CB 3.78Å; F266-W278 AromaticContact CE2-CD1 3.5Å; F266-W278 VanDerWaalsContact CE2-CD1 3.5Å; F266-W278 AromaticContact CE2-CG 3.79Å; F266-W278 HydrophobicContact CE2-CG 3.79Å; F266-W278 HydrophobicContact CG-CB 4.42Å; F266-W278 HydrophobicContact CZ-CB 3.5Å; F266-W278 VanDerWaalsContact CZ-CB 3.5Å; F266-W278 AromaticContact CZ-CG 3.9Å; F266-W278 HydrophobicContact CZ-CG 3.9Å; F266-W278 PolarHBondContact N-O 2.84Å; F266-W278 PolarHBondContact O-N 2.93Å
267A98.7Very high97.9Very high0 Ų015.1 Ų15.10%09%0.088CC..EExtended strand (participates in β ladder)trans-96.1145.1168.700000110.3I257 A258 V275 N276 I277 L299 F301I257-A267 WeakPolarHBondContact CA-O 3.41Å; A258-A267 PolarHBondContact N-O 3.02Å; A258-A267 PolarHBondContact O-N 2.93Å; A267-V275 HydrophobicContact CB-CG1 4.09Å; A267-N276 CarbonylContact C-O 3.59Å; A267-N276 WeakPolarHBondContact CA-O 3.25Å; A267-I277 HydrophobicContact CB-CG1 4.27Å; A267-L299 HydrophobicContact CB-CD1 4.02Å; A267-F301 HydrophobicContact CB-CE2 3.7Å; A267-F301 HydrophobicContact CB-CZ 4.06Å
268T98.8Very high97.9Very high0 Ų015.6 Ų15.60%09%0.09CC..EExtended strand (participates in β ladder)trans-120135.416863.50000109.4I220 H241 A256 I257 F266 V275 N276 W278I220-T268 HydrophobicContact CG2-CG2 4.01Å; H241-T268 WeakPolarHBondContact NE2-CB 3.21Å; H241-T268 PolarHBondContact NE2-O 2.98Å; H241-T268 PolarHBondContact NE2-OG1 3.22Å; A256-T268 CarbonylContact O-C 3.57Å; A256-T268 WeakPolarHBondContact O-CA 3.33Å; I257-T268 HydrophobicContact CG1-CG2 4.35Å; F266-T268 HydrophobicContact CD2-CG2 3.78Å; F266-T268 HydrophobicContact CE2-CG2 3.67Å; T268-V275 VanDerWaalsContact O-CA 3.3Å; T268-V275 WeakPolarHBondContact O-CA 3.44Å; T268-N276 PolarHBondContact N-O 2.79Å; T268-N276 PolarHBondContact O-N 2.99Å; T268-W278 PolarHBondContact OG1-NE1 3.38Å
269G98.7Very high97.8Very high0 Ų015.5 Ų15.50%09%0.088CC..EExtended strand (participates in β ladder)trans-115.1132.1174.800000110.6I255 A256I255-G269 PolarHBondContact N-O 2.97Å; A256-G269 PolarHBondContact N-O 2.83Å; A256-G269 PolarHBondContact O-N 2.88Å
270G98.2Very high97.6Very high0 Ų015.3 Ų15.30%09%0.088CC..EExtended strand (participates in β ladder)trans-119.5166.4179.700000113.6H241 P253 D272 G273 I274 I296H241-G270 PolarHBondContact CE1-N 2.93Å; H241-G270 VanDerWaalsContact CE1-N 3.29Å; P253-G270 VanDerWaalsContact O-CA 3.23Å; P253-G270 WeakPolarHBondContact O-CA 3.45Å; G270-D272 WeakPolarHBondContact CA-OD1 3.28Å; G270-D272 PolarHBondContact O-N 3.49Å; G270-D272 VanDerWaalsContact O-N 3.14Å; G270-G273 PolarHBondContact O-N 2.9Å; G270-G273 VanDerWaalsContact O-N 3.12Å; G270-I274 PolarHBondContact N-O 3.17Å; G270-I296 PolarHBondContact O-N 3.01Å
271C98.1Very high97.3Very high7 Ų719.2 Ų19.25%0.04711%0.105CC..THydrogen-bonded Turntrans-69.2-1.7172.1-61.60000113.8Y252 P253 G273 S295 E317Y252-C271 VanDerWaalsContact CD1-C 3.47Å; Y252-C271 HydrophobicContact CD1-CB 4.09Å; Y252-C271 WeakPolarHBondContact CD1-O 3.31Å; P253-C271 PolarHBondContact O-N 2.87Å; P253-C271 VanDerWaalsContact O-N 3.12Å; C271-G273 PolarHBondContact O-N 2.8Å; C271-S295 VanDerWaalsContact CA-OG 3.25Å; C271-S295 WeakPolarHBondContact CA-OG 3.26Å; C271-S295 VanDerWaalsContact CB-OG 3.29Å; C271-S295 WeakPolarHBondContact CB-OG 3.34Å; C271-S295 PolarHBondContact O-OG 3.33Å; C271-E317 HydrophobicContact CB-CB 4.45Å; C271-E317 HydrophobicContact CB-CG 3.76Å
272D96.9Very high97.2Very high11 Ų1118.7 Ų18.76%0.05911%0.105CC..THydrogen-bonded Turntrans-77.6-4.7168.754.3-3.3000113H241 V243 Y252 G270 I274 K291H241-D272 IonicContact CE1-OD1 3.7Å; H241-D272 IonicContact CG-OD1 3.63Å; H241-D272 IonicContact CG-OD2 2.68Å; H241-D272 IonicContact ND1-OD1 3.29Å; H241-D272 PolarHBondContact ND1-OD1 3.13Å; H241-D272 IonicContact ND1-OD2 3.91Å; H241-D272 PolarHBondContact ND1-OD2 3.48Å; H241-D272 VanDerWaalsContact ND1-OD2 3.08Å; V243-D272 HydrophobicContact CG2-CB 4.48Å; Y252-D272 HydrophobicContact CD1-CB 3.99Å; Y252-D272 HydrophobicContact CD2-CB 3.65Å; Y252-D272 HydrophobicContact CE1-CB 4.33Å; Y252-D272 HydrophobicContact CE2-CB 4.02Å; Y252-D272 HydrophobicContact CG-CB 3.61Å; G270-D272 WeakPolarHBondContact CA-OD1 3.28Å; G270-D272 PolarHBondContact O-N 3.49Å; G270-D272 VanDerWaalsContact O-N 3.14Å; D272-I274 VanDerWaalsContact C-N 3.25Å; D272-I274 HydrophobicContact CB-CG1 4.15Å; D272-I274 PolarHBondContact OD1-N 2.81Å; D272-I274 VanDerWaalsContact OD1-N 3.16Å; D272-K291 VanDerWaalsContact O-CE 3.28Å; D272-K291 WeakPolarHBondContact O-CE 3.46Å
273G97.7Very high97.2Very high0 Ų022 Ų220%010%0.097CC..SBendtrans72.818.9-174.500000113.1G270 C271 Y292 T294G270-G273 PolarHBondContact O-N 2.9Å; G270-G273 VanDerWaalsContact O-N 3.12Å; C271-G273 PolarHBondContact O-N 2.8Å; G273-Y292 PolarHBondContact O-N 3.46Å; G273-T294 WeakPolarHBondContact CA-O 3.44Å
274I98.1Very high97.1Very high20 Ų2023.4 Ų23.410%0.10311%0.105CC..  trans-102.3142.8179.2-56.4-59.8000109.7H241 G270 D272 Q288 K291H241-I274 PolarHBondContact CE1-O 2.73Å; G270-I274 PolarHBondContact N-O 3.17Å; D272-I274 VanDerWaalsContact C-N 3.25Å; D272-I274 HydrophobicContact CB-CG1 4.15Å; D272-I274 PolarHBondContact OD1-N 2.81Å; D272-I274 VanDerWaalsContact OD1-N 3.16Å; I274-Q288 HydrophobicContact CG2-CG 3.6Å; I274-K291 HydrophobicContact CD1-CB 3.69Å; I274-K291 HydrophobicContact CD1-CD 4.36Å; I274-K291 HydrophobicContact CD1-CG 3.92Å
275V98.6Very high97.2Very high0 Ų028.2 Ų28.20%012%0.122CC..EExtended strand (participates in β ladder)trans-113.5123.6165-1800000108.6A267 T268 L289 Y292 I296 L299 L308 I310A267-V275 HydrophobicContact CB-CG1 4.09Å; T268-V275 VanDerWaalsContact O-CA 3.3Å; T268-V275 WeakPolarHBondContact O-CA 3.44Å; V275-L289 HydrophobicContact CB-CB 4.21Å; V275-L289 HydrophobicContact CB-CD1 3.85Å; V275-L289 HydrophobicContact CB-CG 4.03Å; V275-L289 HydrophobicContact CG1-CD1 3.92Å; V275-L289 HydrophobicContact CG1-CG 4.24Å; V275-L289 PolarHBondContact O-N 3.28Å; V275-Y292 HydrophobicContact CB-CE2 4.5Å; V275-Y292 HydrophobicContact CG2-CD2 4.23Å; V275-Y292 HydrophobicContact CG2-CE2 3.93Å; V275-I296 HydrophobicContact CG2-CD1 4.03Å; V275-I296 HydrophobicContact CG2-CG1 3.9Å; V275-I296 HydrophobicContact CG2-CG2 4.24Å; V275-L299 HydrophobicContact CG1-CD1 4.26Å; V275-L299 HydrophobicContact CG1-CD2 4.33Å; V275-L299 HydrophobicContact CG2-CD2 4Å; V275-L308 HydrophobicContact CG1-CD2 4.32Å; V275-I310 HydrophobicContact CG2-CD1 4.48Å; V275-I310 HydrophobicContact CG2-CG2 4.1Å
276N98.5Very high97.1Very high1 Ų129 Ų291%0.00513%0.126CC..EExtended strand (participates in β ladder)trans-111140.2173.2-67.5-81.9000109.7C240 H241 A267 T268 W278 R285 Q288C240-N276 PolarHBondContact O-ND2 3.09Å; H241-N276 PolarHBondContact CE1-ND2 3.16Å; H241-N276 VanDerWaalsContact CE1-ND2 3.32Å; A267-N276 CarbonylContact C-O 3.59Å; A267-N276 WeakPolarHBondContact CA-O 3.25Å; T268-N276 PolarHBondContact N-O 2.79Å; T268-N276 PolarHBondContact O-N 2.99Å; N276-W278 HydrophobicContact CB-CD2 4.47Å; N276-W278 HydrophobicContact CB-CH2 4.41Å; N276-W278 HydrophobicContact CB-CZ2 3.33Å; N276-W278 VanDerWaalsContact CB-NE1 3.25Å; N276-W278 PolarHBondContact O-NE1 3.13Å; N276-R285 WeakPolarHBondContact OD1-CD 3.23Å; N276-R285 PolarHBondContact OD1-NH1 3.03Å; N276-Q288 WeakPolarHBondContact OD1-CG 3.44Å; N276-Q288 PolarHBondContact OD1-OE1 2.83Å
277I98.5Very high97Very high1 Ų129.9 Ų29.91%0.00513%0.133CC..EExtended strand (participates in β ladder)trans-111133.6175.1-55.5176000109.2F266 A267 L286 A287 E338 V339F266-I277 CarbonylContact O-C 3.48Å; F266-I277 WeakPolarHBondContact O-CA 3.41Å; A267-I277 HydrophobicContact CB-CG1 4.27Å; I277-L286 PolarHBondContact O-N 3.4Å; I277-A287 HydrophobicContact CB-CB 4.28Å; I277-A287 HydrophobicContact CD1-CB 4.39Å; I277-A287 PolarHBondContact N-O 2.89Å; I277-A287 PolarHBondContact O-N 3Å; I277-E338 HydrophobicContact CD1-CB 4.25Å; I277-E338 VanDerWaalsContact CG2-O 3.26Å; I277-E338 WeakPolarHBondContact CG2-O 3.45Å; I277-V339 HydrophobicContact CD1-CG1 4.19Å; I277-V339 HydrophobicContact CG2-CG1 4.03Å
278W98.5Very high96.9Very high21 Ų2134.3 Ų34.38%0.0815%0.154CC..EExtended strand (participates in β ladder)trans-130.5140-167.6-51.191.1000112.3F238 C240 T265 F266 T268 N276 K284 R285F238-W278 HydrophobicContact CD2-CH2 4.22Å; F238-W278 HydrophobicContact CD2-CZ3 4.1Å; F238-W278 AromaticContact CE2-CD2 3.79Å; F238-W278 HydrophobicContact CE2-CD2 3.79Å; F238-W278 AromaticContact CE2-CE2 3.85Å; F238-W278 AromaticContact CE2-CE3 3.55Å; F238-W278 HydrophobicContact CE2-CE3 3.55Å; F238-W278 AromaticContact CE2-CH2 3.57Å; F238-W278 HydrophobicContact CE2-CH2 3.57Å; F238-W278 AromaticContact CE2-CZ2 3.79Å; F238-W278 HydrophobicContact CE2-CZ2 3.79Å; F238-W278 AromaticContact CE2-CZ3 3.41Å; F238-W278 HydrophobicContact CE2-CZ3 3.41Å; F238-W278 VanDerWaalsContact CE2-CZ3 3.41Å; F238-W278 AromaticContact CZ-CD2 3.79Å; F238-W278 HydrophobicContact CZ-CD2 3.79Å; F238-W278 AromaticContact CZ-CE3 3.73Å; F238-W278 HydrophobicContact CZ-CE3 3.73Å; F238-W278 HydrophobicContact CZ-CG 4.27Å; F238-W278 HydrophobicContact CZ-CZ3 4.09Å; C240-W278 HydrophobicContact CB-CH2 3.97Å; C240-W278 HydrophobicContact CB-CZ2 3.48Å; C240-W278 VanDerWaalsContact CB-CZ2 3.48Å; T265-W278 WeakPolarHBondContact CA-O 3.44Å; T265-W278 WeakPolarHBondContact CB-O 3.14Å; F266-W278 HydrophobicContact CD1-CB 4.18Å; F266-W278 HydrophobicContact CD2-CB 4.24Å; F266-W278 AromaticContact CD2-CD1 3.85Å; F266-W278 HydrophobicContact CD2-CG 4.37Å; F266-W278 HydrophobicContact CE1-CB 3.71Å; F266-W278 HydrophobicContact CE2-CB 3.78Å; F266-W278 AromaticContact CE2-CD1 3.5Å; F266-W278 VanDerWaalsContact CE2-CD1 3.5Å; F266-W278 AromaticContact CE2-CG 3.79Å; F266-W278 HydrophobicContact CE2-CG 3.79Å; F266-W278 HydrophobicContact CG-CB 4.42Å; F266-W278 HydrophobicContact CZ-CB 3.5Å; F266-W278 VanDerWaalsContact CZ-CB 3.5Å; F266-W278 AromaticContact CZ-CG 3.9Å; F266-W278 HydrophobicContact CZ-CG 3.9Å; F266-W278 PolarHBondContact N-O 2.84Å; F266-W278 PolarHBondContact O-N 2.93Å; T268-W278 PolarHBondContact OG1-NE1 3.38Å; N276-W278 HydrophobicContact CB-CD2 4.47Å; N276-W278 HydrophobicContact CB-CH2 4.41Å; N276-W278 HydrophobicContact CB-CZ2 3.33Å; N276-W278 VanDerWaalsContact CB-NE1 3.25Å; N276-W278 PolarHBondContact O-NE1 3.13Å; W278-K284 WeakPolarHBondContact CA-O 3.2Å; W278-R285 HydrophobicContact CD2-CB 4.39Å; W278-R285 HydrophobicContact CD2-CG 4.29Å; W278-R285 HydrophobicContact CE3-CB 3.6Å; W278-R285 HydrophobicContact CE3-CG 3.97Å; W278-R285 HydrophobicContact CH2-CB 4.06Å; W278-R285 HydrophobicContact CH2-CG 4.05Å; W278-R285 HydrophobicContact CZ2-CG 4.37Å; W278-R285 HydrophobicContact CZ3-CB 3.43Å; W278-R285 VanDerWaalsContact CZ3-CB 3.43Å; W278-R285 HydrophobicContact CZ3-CG 3.87Å
279D96.7Very high96.8Very high3 Ų334.8 Ų34.82%0.01616%0.157CC..EExtended strand (participates in β ladder)trans-88107.7158.9-178-20.2000108.7T265 F281 N282 R283 K284 L286 P341T265-D279 HydrophobicContact CG2-CB 4.35Å; D279-F281 PolarHBondContact OD1-N 3.26Å; D279-N282 HydrophobicContact CB-CB 4.49Å; D279-N282 PolarHBondContact OD1-N 2.58Å; D279-N282 WeakPolarHBondContact OD2-CB 3.45Å; D279-N282 PolarHBondContact OD2-ND2 3.12Å; D279-R283 WeakPolarHBondContact O-CA 3.34Å; D279-R283 PolarHBondContact O-N 3.09Å; D279-K284 PolarHBondContact N-O 2.76Å; D279-K284 PolarHBondContact O-N 2.9Å; D279-L286 HydrophobicContact CB-CD1 4.07Å; D279-L286 HydrophobicContact CB-CD2 4.01Å; D279-L286 HydrophobicContact CB-CG 3.99Å; D279-P341 WeakPolarHBondContact OD2-CA 3.49Å; D279-P341 VanDerWaalsContact OD2-CB 3.25Å; D279-P341 WeakPolarHBondContact OD2-CB 3.48Å
280G94.5Very high96.6Very high2 Ų239.2 Ų39.22%0.02119%0.187CC..THydrogen-bonded Turntrans-69.6-34.6-178.100000114Y236Y236-G280 WeakPolarHBondContact CE1-O 3.44Å; Y236-G280 VanDerWaalsContact CZ-O 3.3Å; Y236-G280 WeakPolarHBondContact OH-CA 3.34Å; Y236-G280 PolarHBondContact OH-O 3.3Å
281F92.4Very high96.6Very high93 Ų9346.4 Ų46.441%0.40822%0.218SC..THydrogen-bonded Turntrans-76.6-39.3-177.3-65-60.4000111.5F205 N207 N264 D279 R283F205-F281 HydrophobicContact CD1-CZ 4.48Å; F205-F281 HydrophobicContact CE1-CZ 4.47Å; N207-F281 WeakPolarHBondContact ND2-CZ 3.43Å; N264-F281 HydrophobicContact CB-CE2 4.3Å; N264-F281 WeakPolarHBondContact ND2-CE2 3.28Å; N264-F281 VanDerWaalsContact ND2-CZ 3.28Å; N264-F281 WeakPolarHBondContact ND2-CZ 3.15Å; D279-F281 PolarHBondContact OD1-N 3.26Å; F281-R283 VanDerWaalsContact C-N 3.33Å
282N93.5Very high96.5Very high79 Ų7946.6 Ų46.642%0.42222%0.218SC..THydrogen-bonded Turntrans-91.55.9177.1-60.5-53.4000113.3D279 K284D279-N282 HydrophobicContact CB-CB 4.49Å; D279-N282 PolarHBondContact OD1-N 2.58Å; D279-N282 WeakPolarHBondContact OD2-CB 3.45Å; D279-N282 PolarHBondContact OD2-ND2 3.12Å; N282-K284 VanDerWaalsContact C-N 3.26Å; N282-K284 PolarHBondContact O-N 3.02Å
283R94.8Very high96.5Very high134 Ų13449.7 Ų49.751%0.50624%0.239SC..THydrogen-bonded Turntrans51.642.3175.2-50.3-173.8176.1177.3-5.1113.1K234 K235 Y236 D279 F281K234-R283 PolarHBondContact O-NH2 3.48Å; K235-R283 PolarHBondContact O-NH2 2.79Å; Y236-R283 HydrophobicContact CD1-CG 4.21Å; Y236-R283 HydrophobicContact CD2-CG 4.04Å; Y236-R283 HydrophobicContact CE1-CG 3.9Å; Y236-R283 HydrophobicContact CE2-CB 4.01Å; Y236-R283 HydrophobicContact CE2-CG 3.72Å; Y236-R283 HydrophobicContact CG-CG 4.3Å; D279-R283 WeakPolarHBondContact O-CA 3.34Å; D279-R283 PolarHBondContact O-N 3.09Å; F281-R283 VanDerWaalsContact C-N 3.33Å
284K95.2Very high96.5Very high104 Ų10450.2 Ų50.245%0.45224%0.242SC..EExtended strand (participates in β ladder)trans-128.8137.2-169.7-177.4173.6179.8175.40111.5W278 D279 N282 L286W278-K284 WeakPolarHBondContact CA-O 3.2Å; D279-K284 PolarHBondContact N-O 2.76Å; D279-K284 PolarHBondContact O-N 2.9Å; N282-K284 VanDerWaalsContact C-N 3.26Å; N282-K284 PolarHBondContact O-N 3.02Å; K284-L286 PolarHBondContact O-N 2.99Å
285R97.2Very high96.5Very high116 Ų11649.3 Ų49.344%0.43824%0.237SC..EExtended strand (participates in β ladder)trans-72.9123.6166-164.5168.356.9-178.74.4110N276 W278 A287N276-R285 WeakPolarHBondContact OD1-CD 3.23Å; N276-R285 PolarHBondContact OD1-NH1 3.03Å; W278-R285 HydrophobicContact CD2-CB 4.39Å; W278-R285 HydrophobicContact CD2-CG 4.29Å; W278-R285 HydrophobicContact CE3-CB 3.6Å; W278-R285 HydrophobicContact CE3-CG 3.97Å; W278-R285 HydrophobicContact CH2-CB 4.06Å; W278-R285 HydrophobicContact CH2-CG 4.05Å; W278-R285 HydrophobicContact CZ2-CG 4.37Å; W278-R285 HydrophobicContact CZ3-CB 3.43Å; W278-R285 VanDerWaalsContact CZ3-CB 3.43Å; W278-R285 HydrophobicContact CZ3-CG 3.87Å; R285-A287 WeakPolarHBondContact CG-O 3.33Å
286L97Very high96.5Very high18 Ų1849.3 Ų49.39%0.09424%0.237CC..EExtended strand (participates in β ladder)trans-87-45.7176.7-63.1179.5000111.3T265 I277 D279 K284 E338 V339 K342T265-L286 HydrophobicContact CG2-CD1 3.92Å; I277-L286 PolarHBondContact O-N 3.4Å; D279-L286 HydrophobicContact CB-CD1 4.07Å; D279-L286 HydrophobicContact CB-CD2 4.01Å; D279-L286 HydrophobicContact CB-CG 3.99Å; K284-L286 PolarHBondContact O-N 2.99Å; L286-E338 WeakPolarHBondContact CB-O 3.22Å; L286-V339 WeakPolarHBondContact CD1-O 3.4Å; L286-K342 HydrophobicContact CD2-CG 4.44Å
287A96.6Very high96.5Very high17 Ų1749.6 Ų49.614%0.1424%0.24CC..EExtended strand (participates in β ladder)trans-146.6158.9-179.500000111.7I277 R285 E338I277-A287 HydrophobicContact CB-CB 4.28Å; I277-A287 HydrophobicContact CD1-CB 4.39Å; I277-A287 PolarHBondContact N-O 2.89Å; I277-A287 PolarHBondContact O-N 3Å; R285-A287 WeakPolarHBondContact CG-O 3.33Å; A287-E338 HydrophobicContact CB-CB 3.99Å; A287-E338 HydrophobicContact CB-CG 4.2Å
288Q97.2Very high96.6Very high94 Ų9450 Ų5044%0.43924%0.243SC..EExtended strand (participates in β ladder)trans-132.1125165.7-177-173-70.800106.5I274 N276I274-Q288 HydrophobicContact CG2-CG 3.6Å; N276-Q288 WeakPolarHBondContact OD1-CG 3.44Å; N276-Q288 PolarHBondContact OD1-OE1 2.83Å
289L96.4Very high96.6Very high10 Ų1049.5 Ų49.55%0.05224%0.242CC..PPolyproline II helixtrans-77161178.9-54.1-169.2000110.7V275 Y292 L308 I310V275-L289 HydrophobicContact CB-CB 4.21Å; V275-L289 HydrophobicContact CB-CD1 3.85Å; V275-L289 HydrophobicContact CB-CG 4.03Å; V275-L289 HydrophobicContact CG1-CD1 3.92Å; V275-L289 HydrophobicContact CG1-CG 4.24Å; V275-L289 PolarHBondContact O-N 3.28Å; L289-Y292 HydrophobicContact CB-CE2 4.18Å; L289-Y292 HydrophobicContact CD1-CE2 4.33Å; L289-L308 HydrophobicContact CD1-CD2 4.21Å; L289-I310 HydrophobicContact CD1-CD1 3.83Å
290S95.1Very high96.7Very high92 Ų9249.8 Ų49.864%0.64324%0.244SC*.PPolyproline II helixtrans-58.6149.1169.6-61.80000110.7Y292S290-Y292 WeakPolarHBondContact O-CD2 3.31Å; S290-Y292 WeakPolarHBondContact O-CE2 3.18Å; S290-Y292 PolarHBondContact O-N 3.04Å
291K96.7Very high96.8Very high151 Ų15150.6 Ų50.666%0.65725%0.247SC*.PPolyproline II helixtrans-64.3130.7-177.8-176.8170.6178.1174.50111.3D272 I274D272-K291 VanDerWaalsContact O-CE 3.28Å; D272-K291 WeakPolarHBondContact O-CE 3.46Å; I274-K291 HydrophobicContact CD1-CB 3.69Å; I274-K291 HydrophobicContact CD1-CD 4.36Å; I274-K291 HydrophobicContact CD1-CG 3.92Å
292Y97.4Very high97.1Very high12 Ų1246.1 Ų46.15%0.04723%0.228CC..PPolyproline II helixtrans-84.2164.2173.5-68.9-87.7000111Q10 G273 V275 L289 S290 T294 I296 I310 Y330Q10-Y292 PolarHBondContact OE1-OH 2.9Å; Q10-Y292 VanDerWaalsContact OE1-OH 3.06Å; G273-Y292 PolarHBondContact O-N 3.46Å; V275-Y292 HydrophobicContact CB-CE2 4.5Å; V275-Y292 HydrophobicContact CG2-CD2 4.23Å; V275-Y292 HydrophobicContact CG2-CE2 3.93Å; L289-Y292 HydrophobicContact CB-CE2 4.18Å; L289-Y292 HydrophobicContact CD1-CE2 4.33Å; S290-Y292 WeakPolarHBondContact O-CD2 3.31Å; S290-Y292 WeakPolarHBondContact O-CE2 3.18Å; S290-Y292 PolarHBondContact O-N 3.04Å; Y292-T294 PolarHBondContact O-N 2.68Å; Y292-T294 VanDerWaalsContact O-N 3.14Å; Y292-I296 HydrophobicContact CD2-CD1 3.7Å; Y292-I296 HydrophobicContact CG-CD1 3.86Å; Y292-I310 HydrophobicContact CD1-CG2 4.36Å; Y292-I310 HydrophobicContact CD2-CG2 4.38Å; Y292-I310 HydrophobicContact CE1-CD1 4.15Å; Y292-I310 HydrophobicContact CE1-CG2 4.17Å; Y292-I310 HydrophobicContact CE2-CD1 4.01Å; Y292-I310 HydrophobicContact CE2-CG2 4.19Å; Y292-I310 HydrophobicContact CG-CG2 4.49Å; Y292-I310 VanDerWaalsContact CZ-CD1 3.47Å; Y292-I310 WeakPolarHBondContact OH-CD1 3.29Å; Y292-Y330 AromaticContact CD1-CD2 3.7Å; Y292-Y330 HydrophobicContact CD1-CD2 3.7Å; Y292-Y330 AromaticContact CD1-CE2 3.73Å; Y292-Y330 HydrophobicContact CD1-CE2 3.73Å; Y292-Y330 HydrophobicContact CD1-CG 4.39Å; Y292-Y330 AromaticContact CE1-CD2 3.79Å; Y292-Y330 HydrophobicContact CE1-CD2 3.79Å; Y292-Y330 HydrophobicContact CE1-CE2 4.22Å; Y292-Y330 HydrophobicContact CE1-CG 4.05Å
293P96.5Very high97.2Very high75 Ų7546.2 Ų46.249%0.48723%0.226SC..SBendtrans-58.1-29.5-174-27.636.2000115P325P293-P325 HydrophobicContact CB-CB 4.31Å
294T97.5Very high97.1Very high12 Ų1242.8 Ų42.87%0.07422%0.217CC..SBendtrans-156.9-168-178.1-168.60000111.1G273 Y292 S312 P325G273-T294 WeakPolarHBondContact CA-O 3.44Å; Y292-T294 PolarHBondContact O-N 2.68Å; Y292-T294 VanDerWaalsContact O-N 3.14Å; T294-S312 WeakPolarHBondContact CG2-OG 3.47Å; T294-S312 PolarHBondContact N-OG 3.02Å; T294-S312 PolarHBondContact O-OG 2.7Å; T294-P325 HydrophobicContact CG2-CB 4.2Å
295S98.4Very high97.1Very high0 Ų037.9 Ų37.90%020%0.196CC..  trans-46.5136178.3-68.50000113.5C271 S297 S312 S313 E317C271-S295 VanDerWaalsContact CA-OG 3.25Å; C271-S295 WeakPolarHBondContact CA-OG 3.26Å; C271-S295 VanDerWaalsContact CB-OG 3.29Å; C271-S295 WeakPolarHBondContact CB-OG 3.34Å; C271-S295 PolarHBondContact O-OG 3.33Å; S295-S297 PolarHBondContact O-N 3.43Å; S295-S312 CarbonylContact O-C 3.52Å; S295-S312 VanDerWaalsContact O-CA 3.3Å; S295-S312 WeakPolarHBondContact O-CA 3.11Å; S295-S313 WeakPolarHBondContact CB-O 2.91Å; S295-S313 PolarHBondContact O-N 3.19Å; S295-S313 VanDerWaalsContact O-O 3.09Å; S295-E317 PolarHBondContact OG-OE1 3.18Å; S295-E317 PolarHBondContact OG-OE2 2.86Å
296I98.8Very high97Very high0 Ų036.8 Ų36.80%020%0.199CC..EExtended strand (participates in β ladder)trans-82106172.2-51.5-54.8000108.6A256 G270 V275 Y292 L299 I310 A311A256-I296 HydrophobicContact CB-CG2 4.37Å; G270-I296 PolarHBondContact O-N 3.01Å; V275-I296 HydrophobicContact CG2-CD1 4.03Å; V275-I296 HydrophobicContact CG2-CG1 3.9Å; V275-I296 HydrophobicContact CG2-CG2 4.24Å; Y292-I296 HydrophobicContact CD2-CD1 3.7Å; Y292-I296 HydrophobicContact CG-CD1 3.86Å; I296-L299 HydrophobicContact CG2-CD1 4.29Å; I296-L299 HydrophobicContact CG2-CD2 3.86Å; I296-L299 HydrophobicContact CG2-CG 3.82Å; I296-I310 HydrophobicContact CD1-CG2 3.97Å; I296-I310 HydrophobicContact CG2-CG2 4.27Å; I296-A311 CarbonylContact C-O 3.59Å; I296-A311 WeakPolarHBondContact CA-O 3.46Å
297S98.6Very high97Very high8 Ų837.6 Ų37.66%0.05620%0.203CC..EExtended strand (participates in β ladder)trans-87.9-28.7-17564.60000113.3V21 S295 A311V21-S297 WeakPolarHBondContact O-CB 3.4Å; V21-S297 PolarHBondContact O-OG 3.25Å; S295-S297 PolarHBondContact O-N 3.43Å; S297-A311 PolarHBondContact N-O 3.39Å; S297-A311 WeakPolarHBondContact OG-CB 3.35Å
298S98.8Very high97.1Very high10 Ų1036.8 Ų36.87%0.0720%0.197CC..EExtended strand (participates in β ladder)trans-155.4150.5177-175.10000112.1V24 A311V24-S298 WeakPolarHBondContact CG2-OG 3.25Å; V24-S298 PolarHBondContact N-OG 3.23Å; S298-A311 PolarHBondContact O-N 3.33Å
299L98.9Very high97.1Very high10 Ų1032.3 Ų32.35%0.05218%0.176CC..EExtended strand (participates in β ladder)trans-134.2144.2175.8-69.9172.3000109.8A256 A258 A267 V275 I296 L308 A309 I310A256-L299 HydrophobicContact CB-CB 4.06Å; A256-L299 HydrophobicContact CB-CD1 3.93Å; A256-L299 HydrophobicContact CB-CG 3.77Å; A258-L299 HydrophobicContact CB-CB 3.73Å; A267-L299 HydrophobicContact CB-CD1 4.02Å; V275-L299 HydrophobicContact CG1-CD1 4.26Å; V275-L299 HydrophobicContact CG1-CD2 4.33Å; V275-L299 HydrophobicContact CG2-CD2 4Å; I296-L299 HydrophobicContact CG2-CD1 4.29Å; I296-L299 HydrophobicContact CG2-CD2 3.86Å; I296-L299 HydrophobicContact CG2-CG 3.82Å; L299-L308 HydrophobicContact CD2-CD1 4.33Å; L299-A309 WeakPolarHBondContact CA-O 3.3Å; L299-I310 HydrophobicContact CD2-CB 4.13Å; L299-I310 HydrophobicContact CD2-CG1 3.78Å; L299-I310 HydrophobicContact CD2-CG2 3.96Å
300A98.7Very high97.2Very high9 Ų931.9 Ų31.97%0.07417%0.173CC..EExtended strand (participates in β ladder)trans-148.9135.216800000110.3V24 F26 L308 A309V24-A300 HydrophobicContact CG2-CB 4.38Å; V24-A300 WeakPolarHBondContact O-CB 3.48Å; F26-A300 HydrophobicContact CD2-CB 4.01Å; F26-A300 HydrophobicContact CE2-CB 4.44Å; F26-A300 VanDerWaalsContact CE2-O 3.27Å; F26-A300 WeakPolarHBondContact CE2-O 3.33Å; A300-L308 CarbonylContact O-C 3.13Å; A300-L308 WeakPolarHBondContact O-CA 3.06Å; A300-L308 WeakPolarHBondContact O-CD1 3.4Å; A300-A309 HydrophobicContact CB-CB 4.48Å; A300-A309 PolarHBondContact N-O 3.18Å; A300-A309 VanDerWaalsContact N-O 3.09Å; A300-A309 PolarHBondContact O-N 3.39Å
301F98.2Very high97.4Very high18 Ų1827.5 Ų27.58%0.07914%0.143CC..EExtended strand (participates in β ladder)trans-87.3145.2164.1-77.5-84.3000109.5F26 A258 F259 H260 A267 L307 L308 V334 V339F26-F301 WeakPolarHBondContact CD2-O 3.29Å; A258-F301 HydrophobicContact CB-CD2 3.92Å; A258-F301 HydrophobicContact CB-CE2 4.36Å; A258-F301 WeakPolarHBondContact O-CE2 3.06Å; F259-F301 WeakPolarHBondContact O-CD2 3.25Å; H260-F301 HydrophobicContact CB-CD1 4.27Å; H260-F301 HydrophobicContact CB-CD2 4.27Å; H260-F301 HydrophobicContact CB-CE1 4.28Å; H260-F301 HydrophobicContact CB-CE2 4.27Å; H260-F301 HydrophobicContact CB-CG 4.26Å; H260-F301 HydrophobicContact CB-CZ 4.28Å; A267-F301 HydrophobicContact CB-CE2 3.7Å; A267-F301 HydrophobicContact CB-CZ 4.06Å; F301-L307 CarbonylContact C-O 3.54Å; F301-L307 WeakPolarHBondContact CA-O 3.33Å; F301-L308 HydrophobicContact CD1-CB 4.21Å; F301-L308 HydrophobicContact CD1-CD1 4.02Å; F301-L308 HydrophobicContact CD2-CD1 3.87Å; F301-L308 HydrophobicContact CE1-CB 4.1Å; F301-L308 HydrophobicContact CE1-CD1 3.96Å; F301-L308 HydrophobicContact CE1-CG 4.41Å; F301-L308 HydrophobicContact CE2-CD1 3.82Å; F301-L308 HydrophobicContact CG-CD1 3.98Å; F301-L308 HydrophobicContact CZ-CD1 3.87Å; F301-L308 HydrophobicContact CZ-CD2 4.39Å; F301-V334 HydrophobicContact CD1-CG2 4.18Å; F301-V334 HydrophobicContact CE1-CG1 4.2Å; F301-V334 HydrophobicContact CE1-CG2 3.89Å; F301-V339 HydrophobicContact CE1-CG1 4.06Å; F301-V339 HydrophobicContact CZ-CG1 4.21Å
302S97Very high97.5Very high0 Ų020.3 Ų20.30%011%0.111CC..  trans-63.9156.3165.357.30000110F26 D304 G305 N306 L307F26-S302 VanDerWaalsContact CD2-N 3.27Å; S302-D304 VanDerWaalsContact C-N 3.26Å; S302-D304 VanDerWaalsContact CB-OD1 3.28Å; S302-D304 WeakPolarHBondContact CB-OD1 3.2Å; S302-D304 PolarHBondContact O-N 3.48Å; S302-D304 PolarHBondContact OG-OD1 3.01Å; S302-G305 WeakPolarHBondContact O-CA 3.1Å; S302-G305 PolarHBondContact O-N 3.25Å; S302-N306 PolarHBondContact OG-N 2.91Å; S302-L307 PolarHBondContact N-O 3.46Å; S302-L307 PolarHBondContact OG-N 2.91Å; S302-L307 PolarHBondContact OG-O 2.81Å
303E95.3Very high97.5Very high81 Ų8119.8 Ų19.838%0.37911%0.11SC..THydrogen-bonded Turntrans-63.8-32.7-175.4-168.5-177.8143.600112.8G29 K30 G305G29-E303 WeakPolarHBondContact CA-OE2 3.39Å; G29-E303 PolarHBondContact N-OE2 2.85Å; K30-E303 HydrophobicContact CG-CB 4.41Å; K30-E303 HydrophobicContact CG-CG 4.37Å; E303-G305 PolarHBondContact O-N 3.12Å
304D94.3Very high97.6Very high61 Ų6116.5 Ų16.533%0.3269%0.088SC..THydrogen-bonded Turntrans-74.7-12.9172.769.9-10.8000113.4K30 S302 N306K30-D304 HydrophobicContact CG-CB 4.31Å; S302-D304 VanDerWaalsContact C-N 3.26Å; S302-D304 VanDerWaalsContact CB-OD1 3.28Å; S302-D304 WeakPolarHBondContact CB-OD1 3.2Å; S302-D304 PolarHBondContact O-N 3.48Å; S302-D304 PolarHBondContact OG-OD1 3.01Å; D304-N306 VanDerWaalsContact C-N 3.29Å; D304-N306 VanDerWaalsContact CG-ND2 3.3Å; D304-N306 PolarHBondContact O-N 3.38Å; D304-N306 PolarHBondContact OD1-N 2.95Å; D304-N306 VanDerWaalsContact OD1-N 3.12Å; D304-N306 PolarHBondContact OD2-ND2 3.11Å
305G95Very high97.5Very high1 Ų119 Ų191%0.0110%0.099CC..SBendtrans81.6-0.9178.800000115.3H260 S302 E303 V334H260-G305 PolarHBondContact CD2-O 3.31Å; H260-G305 WeakPolarHBondContact NE2-CA 3.48Å; H260-G305 PolarHBondContact NE2-O 2.89Å; S302-G305 WeakPolarHBondContact O-CA 3.1Å; S302-G305 PolarHBondContact O-N 3.25Å; E303-G305 PolarHBondContact O-N 3.12Å; G305-V334 WeakPolarHBondContact O-CB 3.46Å
306N94.5Very high97.3Very high93 Ų9324.8 Ų24.850%0.49712%0.122SC..SBendtrans-80.4-17.7-173.3-67.8-37.2000113.8S302 D304 S333 V334S302-N306 PolarHBondContact OG-N 2.91Å; D304-N306 VanDerWaalsContact C-N 3.29Å; D304-N306 VanDerWaalsContact CG-ND2 3.3Å; D304-N306 PolarHBondContact O-N 3.38Å; D304-N306 PolarHBondContact OD1-N 2.95Å; D304-N306 VanDerWaalsContact OD1-N 3.12Å; D304-N306 PolarHBondContact OD2-ND2 3.11Å; N306-S333 CarbonylContact O-C 3.49Å; N306-S333 WeakPolarHBondContact O-CA 3.32Å; N306-V334 PolarHBondContact O-N 3.29Å
307L96.7Very high96.9Very high36 Ų3627.6 Ų27.619%0.18814%0.135CC..EExtended strand (participates in β ladder)trans-125.1147-179.8-57.7176.4000111.1F26 V50 F301 S302 I331 R332F26-L307 HydrophobicContact CE1-CB 4.4Å; F26-L307 HydrophobicContact CE1-CD1 4.32Å; F26-L307 HydrophobicContact CE2-CB 4.43Å; F26-L307 HydrophobicContact CZ-CB 3.81Å; F26-L307 HydrophobicContact CZ-CD1 4.49Å; V50-L307 HydrophobicContact CG1-CD1 3.7Å; F301-L307 CarbonylContact C-O 3.54Å; F301-L307 WeakPolarHBondContact CA-O 3.33Å; S302-L307 PolarHBondContact N-O 3.46Å; S302-L307 PolarHBondContact OG-N 2.91Å; S302-L307 PolarHBondContact OG-O 2.81Å; L307-I331 HydrophobicContact CB-CG2 4.42Å; L307-I331 HydrophobicContact CD1-CG2 4.21Å; L307-I331 HydrophobicContact CD2-CG2 4.12Å; L307-R332 CarbonylContact C-O 3.52Å; L307-R332 WeakPolarHBondContact CA-O 3.32Å
308L98.2Very high96.5Very high0 Ų035 Ų350%016%0.161CC..EExtended strand (participates in β ladder)trans-124119.1168.9178.968.3000108.7V275 L289 L299 A300 F301 I310 R332 V334V275-L308 HydrophobicContact CG1-CD2 4.32Å; L289-L308 HydrophobicContact CD1-CD2 4.21Å; L299-L308 HydrophobicContact CD2-CD1 4.33Å; A300-L308 CarbonylContact O-C 3.13Å; A300-L308 WeakPolarHBondContact O-CA 3.06Å; A300-L308 WeakPolarHBondContact O-CD1 3.4Å; F301-L308 HydrophobicContact CD1-CB 4.21Å; F301-L308 HydrophobicContact CD1-CD1 4.02Å; F301-L308 HydrophobicContact CD2-CD1 3.87Å; F301-L308 HydrophobicContact CE1-CB 4.1Å; F301-L308 HydrophobicContact CE1-CD1 3.96Å; F301-L308 HydrophobicContact CE1-CG 4.41Å; F301-L308 HydrophobicContact CE2-CD1 3.82Å; F301-L308 HydrophobicContact CG-CD1 3.98Å; F301-L308 HydrophobicContact CZ-CD1 3.87Å; F301-L308 HydrophobicContact CZ-CD2 4.39Å; L308-I310 HydrophobicContact CD2-CD1 3.83Å; L308-I310 HydrophobicContact CD2-CG1 3.9Å; L308-I310 HydrophobicContact CG-CD1 4.16Å; L308-I310 HydrophobicContact CG-CG1 3.77Å; L308-R332 PolarHBondContact N-O 2.92Å; L308-R332 PolarHBondContact O-N 3.19Å; L308-V334 HydrophobicContact CB-CG2 3.75Å
309A98.6Very high96.3Very high0 Ų035.7 Ų35.70%017%0.171CC..EExtended strand (participates in β ladder)trans-85.7131.1168.900000109.3V24 F26 L36 L299 A300 Y330 I331V24-A309 HydrophobicContact CG2-CB 4Å; F26-A309 HydrophobicContact CD2-CB 4.39Å; F26-A309 HydrophobicContact CE2-CB 3.57Å; F26-A309 HydrophobicContact CZ-CB 3.73Å; L36-A309 HydrophobicContact CD1-CB 3.61Å; L36-A309 HydrophobicContact CD2-CB 4.31Å; L299-A309 WeakPolarHBondContact CA-O 3.3Å; A300-A309 HydrophobicContact CB-CB 4.48Å; A300-A309 PolarHBondContact N-O 3.18Å; A300-A309 VanDerWaalsContact N-O 3.09Å; A300-A309 PolarHBondContact O-N 3.39Å; A309-Y330 CarbonylContact C-O 3.5Å; A309-Y330 WeakPolarHBondContact CA-O 3.25Å; A309-I331 HydrophobicContact CB-CD1 3.92Å
310I98.8Very high96Very high0 Ų040.9 Ų40.90%021%0.205CC..EExtended strand (participates in β ladder)trans-130.1108.4-175.3-52.9171000108.1V275 L289 Y292 I296 L299 L308 I329 Y330 R332V275-I310 HydrophobicContact CG2-CD1 4.48Å; V275-I310 HydrophobicContact CG2-CG2 4.1Å; L289-I310 HydrophobicContact CD1-CD1 3.83Å; Y292-I310 HydrophobicContact CD1-CG2 4.36Å; Y292-I310 HydrophobicContact CD2-CG2 4.38Å; Y292-I310 HydrophobicContact CE1-CD1 4.15Å; Y292-I310 HydrophobicContact CE1-CG2 4.17Å; Y292-I310 HydrophobicContact CE2-CD1 4.01Å; Y292-I310 HydrophobicContact CE2-CG2 4.19Å; Y292-I310 HydrophobicContact CG-CG2 4.49Å; Y292-I310 VanDerWaalsContact CZ-CD1 3.47Å; Y292-I310 WeakPolarHBondContact OH-CD1 3.29Å; I296-I310 HydrophobicContact CD1-CG2 3.97Å; I296-I310 HydrophobicContact CG2-CG2 4.27Å; L299-I310 HydrophobicContact CD2-CB 4.13Å; L299-I310 HydrophobicContact CD2-CG1 3.78Å; L299-I310 HydrophobicContact CD2-CG2 3.96Å; L308-I310 HydrophobicContact CD2-CD1 3.83Å; L308-I310 HydrophobicContact CD2-CG1 3.9Å; L308-I310 HydrophobicContact CG-CD1 4.16Å; L308-I310 HydrophobicContact CG-CG1 3.77Å; I310-I329 WeakPolarHBondContact O-CA 3.23Å; I310-Y330 PolarHBondContact N-O 2.82Å; I310-Y330 PolarHBondContact O-N 3.3Å; I310-R332 HydrophobicContact CD1-CB 4.36Å
311A98.8Very high95.8Very high0 Ų043 Ų430%021%0.214CC..EExtended strand (participates in β ladder)trans-87.7123.3170.700000109.5V21 V24 I296 S297 S298 T328 I329V21-A311 HydrophobicContact CB-CB 3.96Å; V21-A311 HydrophobicContact CG1-CB 3.7Å; V24-A311 HydrophobicContact CG1-CB 4.01Å; V24-A311 HydrophobicContact CG2-CB 4.43Å; I296-A311 CarbonylContact C-O 3.59Å; I296-A311 WeakPolarHBondContact CA-O 3.46Å; S297-A311 PolarHBondContact N-O 3.39Å; S297-A311 WeakPolarHBondContact OG-CB 3.35Å; S298-A311 PolarHBondContact O-N 3.33Å; A311-T328 CarbonylContact C-O 3.55Å; A311-T328 WeakPolarHBondContact CA-O 3.12Å; A311-I329 HydrophobicContact CB-CG1 4.43Å
312S98.6Very high95.6Very high0 Ų050.5 Ų50.50%025%0.25CC..EExtended strand (participates in β ladder)trans-114.2106.6175.3168.80000107.6T294 S295 T328T294-S312 WeakPolarHBondContact CG2-OG 3.47Å; T294-S312 PolarHBondContact N-OG 3.02Å; T294-S312 PolarHBondContact O-OG 2.7Å; S295-S312 CarbonylContact O-C 3.52Å; S295-S312 VanDerWaalsContact O-CA 3.3Å; S295-S312 WeakPolarHBondContact O-CA 3.11Å; S312-T328 WeakPolarHBondContact CB-OG1 3.49Å; S312-T328 PolarHBondContact N-O 3.12Å; S312-T328 PolarHBondContact O-N 3.21Å; S312-T328 PolarHBondContact O-OG1 3.14Å
313S98.5Very high95.3Very high1 Ų157.8 Ų57.81%0.00729%0.289CS..  trans-144.6132.6-178.8-64.60000108.8V21 S295 M315V21-S313 PolarHBondContact N-OG 2.93Å; S295-S313 WeakPolarHBondContact CB-O 2.91Å; S295-S313 PolarHBondContact O-N 3.19Å; S295-S313 VanDerWaalsContact O-O 3.09Å; S313-M315 VanDerWaalsContact O-CG 3.32Å; S313-M315 WeakPolarHBondContact O-CG 3.33Å; S313-M315 PolarHBondContact O-N 2.71Å
314Y97.7Very high95.3Very high7 Ų757 Ų573%0.02729%0.285CS..  trans-62.2137.5178.6-175.7-120000109.8Y316 E317 R318 G319 I321 E324Y314-Y316 HydrophobicContact CD1-CD2 4.5Å; Y314-Y316 HydrophobicContact CD1-CG 4.47Å; Y314-Y316 HydrophobicContact CE1-CD1 4.29Å; Y314-Y316 HydrophobicContact CE1-CG 4.27Å; Y314-E317 VanDerWaalsContact CE2-CD 3.48Å; Y314-E317 WeakPolarHBondContact CE2-OE1 3.41Å; Y314-E317 WeakPolarHBondContact CE2-OE2 3.5Å; Y314-R318 WeakPolarHBondContact OH-CA 3.31Å; Y314-R318 WeakPolarHBondContact OH-CB 3.38Å; Y314-R318 PolarHBondContact OH-N 3.01Å; Y314-R318 VanDerWaalsContact OH-N 3.14Å; Y314-G319 VanDerWaalsContact CE1-O 3.22Å; Y314-G319 WeakPolarHBondContact CE1-O 3.32Å; Y314-G319 VanDerWaalsContact CZ-O 3.3Å; Y314-G319 PolarHBondContact OH-O 2.99Å; Y314-I321 HydrophobicContact CD1-CD1 4.05Å; Y314-I321 HydrophobicContact CD1-CG1 4.12Å; Y314-I321 HydrophobicContact CD2-CD1 3.97Å; Y314-I321 HydrophobicContact CE1-CD1 3.92Å; Y314-I321 HydrophobicContact CE1-CG1 3.74Å; Y314-I321 HydrophobicContact CE1-CG2 4.28Å; Y314-I321 HydrophobicContact CE2-CD1 3.83Å; Y314-I321 HydrophobicContact CE2-CG1 4.47Å; Y314-I321 HydrophobicContact CG-CD1 4.08Å; Y314-I321 WeakPolarHBondContact OH-CG2 3.49Å; Y314-E324 HydrophobicContact CD1-CG 3.99Å; Y314-E324 HydrophobicContact CG-CG 4.25Å
315M95.6Very high95.3Very high63 Ų6355.9 Ų55.931%0.3128%0.281SS..  trans-114.420.4-171-62.3-159.373.800112.3I255 S313 E317I255-M315 HydrophobicContact CB-SD 4.09Å; I255-M315 HydrophobicContact CG1-SD 3.92Å; I255-M315 HydrophobicContact CG2-CE 3.82Å; I255-M315 HydrophobicContact CG2-SD 3.67Å; S313-M315 VanDerWaalsContact O-CG 3.32Å; S313-M315 WeakPolarHBondContact O-CG 3.33Å; S313-M315 PolarHBondContact O-N 2.71Å; M315-E317 PolarHBondContact N-OE2 3.18Å; M315-E317 PolarHBondContact O-N 3.36Å; M315-E317 VanDerWaalsContact O-N 3.08Å
316Y93.4Very high95.4Very high122 Ų12262.3 Ų62.348%0.47831%0.311SS..  trans56.323-178.3-66.4-96.5000113.5Y314 R318 G319Y314-Y316 HydrophobicContact CD1-CD2 4.5Å; Y314-Y316 HydrophobicContact CD1-CG 4.47Å; Y314-Y316 HydrophobicContact CE1-CD1 4.29Å; Y314-Y316 HydrophobicContact CE1-CG 4.27Å; Y316-R318 PolarHBondContact O-N 2.52Å; Y316-R318 VanDerWaalsContact O-N 3.1Å; Y316-G319 PolarHBondContact O-N 3.07Å
317E91.3Very high95.5Very high59 Ų5958.6 Ų58.628%0.27629%0.292SS..THydrogen-bonded Turntrans-67.3-15.7-175.773.8-74.4163.600113.2C271 S295 Y314 M315C271-E317 HydrophobicContact CB-CB 4.45Å; C271-E317 HydrophobicContact CB-CG 3.76Å; S295-E317 PolarHBondContact OG-OE1 3.18Å; S295-E317 PolarHBondContact OG-OE2 2.86Å; Y314-E317 VanDerWaalsContact CE2-CD 3.48Å; Y314-E317 WeakPolarHBondContact CE2-OE1 3.41Å; Y314-E317 WeakPolarHBondContact CE2-OE2 3.5Å; M315-E317 PolarHBondContact N-OE2 3.18Å; M315-E317 PolarHBondContact O-N 3.36Å; M315-E317 VanDerWaalsContact O-N 3.08Å
318R90.3Very high95.6Very high163 Ų16357.2 Ų57.262%0.61529%0.285SS*.THydrogen-bonded Turntrans-113.815.9171.1-60.6176.1-72.7162.63.5112.8Y314 Y316Y314-R318 WeakPolarHBondContact OH-CA 3.31Å; Y314-R318 WeakPolarHBondContact OH-CB 3.38Å; Y314-R318 PolarHBondContact OH-N 3.01Å; Y314-R318 VanDerWaalsContact OH-N 3.14Å; Y316-R318 PolarHBondContact O-N 2.52Å; Y316-R318 VanDerWaalsContact O-N 3.1Å
319G93.2Very high95.6Very high26 Ų2657.2 Ų57.227%0.26829%0.285SS..SBendtrans72.3-164.7-169.500000112.4Y314 Y316Y314-G319 VanDerWaalsContact CE1-O 3.22Å; Y314-G319 WeakPolarHBondContact CE1-O 3.32Å; Y314-G319 VanDerWaalsContact CZ-O 3.3Å; Y314-G319 PolarHBondContact OH-O 2.99Å; Y316-G319 PolarHBondContact O-N 3.07Å
320P94Very high95.6Very high119 Ų11958.9 Ų58.977%0.77329%0.291SS*.SBendtrans-60.1138.4175.2-22.234.1000111.7
321I94.7Very high95.6Very high52 Ų5258.9 Ų58.927%0.26729%0.291SS..  trans-124.6154.1176.259.1172.4000110.4Y314 E324Y314-I321 HydrophobicContact CD1-CD1 4.05Å; Y314-I321 HydrophobicContact CD1-CG1 4.12Å; Y314-I321 HydrophobicContact CD2-CD1 3.97Å; Y314-I321 HydrophobicContact CE1-CD1 3.92Å; Y314-I321 HydrophobicContact CE1-CG1 3.74Å; Y314-I321 HydrophobicContact CE1-CG2 4.28Å; Y314-I321 HydrophobicContact CE2-CD1 3.83Å; Y314-I321 HydrophobicContact CE2-CG1 4.47Å; Y314-I321 HydrophobicContact CG-CD1 4.08Å; Y314-I321 WeakPolarHBondContact OH-CG2 3.49Å; I321-E324 HydrophobicContact CG1-CB 4.29Å
322E92.8Very high95.5Very high176 Ų17659.5 Ų59.582%0.82229%0.294SS*.THydrogen-bonded Turntrans-71.1142169.5-64.7-178.8-179.300110.4E324E322-E324 PolarHBondContact O-N 3.4Å
323N92.2Very high95.4Very high153 Ų15361.8 Ų61.882%0.81831%0.31SS*.THydrogen-bonded Turntrans52.454.3177.8-53.1-61.3000112.8P325N323-P325 WeakPolarHBondContact O-CD 3.44Å
324E93.5Very high95.2Very high64 Ų6462.7 Ų62.730%0.29932%0.315SS..PPolyproline II helixtrans-51.9124.1175.7-176173156.500110.8Y314 I321 E322 E326Y314-E324 HydrophobicContact CD1-CG 3.99Å; Y314-E324 HydrophobicContact CG-CG 4.25Å; I321-E324 HydrophobicContact CG1-CB 4.29Å; E322-E324 PolarHBondContact O-N 3.4Å; E324-E326 PolarHBondContact O-N 2.86Å
325P95.3Very high95Very high38 Ų3863.6 Ų63.625%0.24733%0.325CS..PPolyproline II helixtrans-61.5134.1176.9-25.536.3000111.2P293 T294 N323P293-P325 HydrophobicContact CB-CB 4.31Å; T294-P325 HydrophobicContact CG2-CB 4.2Å; N323-P325 WeakPolarHBondContact O-CD 3.44Å
326E96.1Very high95Very high137 Ų13765.4 Ų65.464%0.6433%0.332SS*.PPolyproline II helixtrans-54142.3176.6-64.6179.9163.600111.6K12 E324 T328K12-E326 IonicContact NZ-OE2 3.07Å; E324-E326 PolarHBondContact O-N 2.86Å; E326-T328 WeakPolarHBondContact O-CG2 3.45Å; E326-T328 PolarHBondContact O-N 3.49Å
327P98.1Very high95Very high15 Ų1563.7 Ų63.710%0.09733%0.331CS..PPolyproline II helixtrans-54.9129.4169.1-23.532.9000110.8D19 V21D19-P327 VanDerWaalsContact O-CG 3.31Å; D19-P327 WeakPolarHBondContact O-CG 3.34Å; V21-P327 HydrophobicContact CG2-CB 4.22Å
328T98.4Very high95.1Very high6 Ų661.2 Ų61.24%0.03732%0.32CS..EExtended strand (participates in β ladder)trans-133.7148.1-179.652.40000111.7K12 L16 A311 S312 E326 Y330K12-T328 HydrophobicContact CD-CG2 4.11Å; L16-T328 HydrophobicContact CD1-CG2 4.22Å; A311-T328 CarbonylContact C-O 3.55Å; A311-T328 WeakPolarHBondContact CA-O 3.12Å; S312-T328 WeakPolarHBondContact CB-OG1 3.49Å; S312-T328 PolarHBondContact N-O 3.12Å; S312-T328 PolarHBondContact O-N 3.21Å; S312-T328 PolarHBondContact O-OG1 3.14Å; E326-T328 WeakPolarHBondContact O-CG2 3.45Å; E326-T328 PolarHBondContact O-N 3.49Å; T328-Y330 VanDerWaalsContact OG1-CE2 3.29Å; T328-Y330 WeakPolarHBondContact OG1-CE2 3.3Å
329I98.7Very high95.4Very high0 Ų053.5 Ų53.50%029%0.291CS..EExtended strand (participates in β ladder)trans-125.9122.1172-56170000107L13 L16 V21 V24 L36 A38 Y48 I310 A311L13-I329 HydrophobicContact CD1-CB 3.94Å; L13-I329 HydrophobicContact CD1-CG2 3.59Å; L13-I329 HydrophobicContact CG-CB 4.37Å; L13-I329 HydrophobicContact CG-CG2 4.26Å; L13-I329 PolarHBondContact N-O 3.07Å; L16-I329 HydrophobicContact CD2-CB 3.82Å; L16-I329 HydrophobicContact CD2-CD1 4.15Å; L16-I329 HydrophobicContact CD2-CG1 3.86Å; V21-I329 HydrophobicContact CG1-CD1 4.2Å; V21-I329 HydrophobicContact CG1-CG1 4.39Å; V21-I329 HydrophobicContact CG2-CD1 4.02Å; V21-I329 HydrophobicContact CG2-CG1 3.9Å; V24-I329 HydrophobicContact CG1-CD1 3.99Å; V24-I329 HydrophobicContact CG1-CG1 4.3Å; V24-I329 HydrophobicContact CG1-CG2 4.24Å; L36-I329 HydrophobicContact CD2-CG2 3.9Å; A38-I329 HydrophobicContact CB-CD1 3.59Å; Y48-I329 HydrophobicContact CE2-CD1 4.15Å; I310-I329 WeakPolarHBondContact O-CA 3.23Å; A311-I329 HydrophobicContact CB-CG1 4.43Å
330Y98.4Very high95.6Very high35 Ų3556.2 Ų56.214%0.13730%0.295CS..EExtended strand (participates in β ladder)trans-103.8137.4174.7-60.8-88000109.5Y11 K12 Y292 A309 I310 T328Y11-Y330 WeakPolarHBondContact O-CA 3.4Å; K12-Y330 HydrophobicContact CB-CD1 4.35Å; K12-Y330 HydrophobicContact CB-CE1 4.22Å; Y292-Y330 AromaticContact CD1-CD2 3.7Å; Y292-Y330 HydrophobicContact CD1-CD2 3.7Å; Y292-Y330 AromaticContact CD1-CE2 3.73Å; Y292-Y330 HydrophobicContact CD1-CE2 3.73Å; Y292-Y330 HydrophobicContact CD1-CG 4.39Å; Y292-Y330 AromaticContact CE1-CD2 3.79Å; Y292-Y330 HydrophobicContact CE1-CD2 3.79Å; Y292-Y330 HydrophobicContact CE1-CE2 4.22Å; Y292-Y330 HydrophobicContact CE1-CG 4.05Å; A309-Y330 CarbonylContact C-O 3.5Å; A309-Y330 WeakPolarHBondContact CA-O 3.25Å; I310-Y330 PolarHBondContact N-O 2.82Å; I310-Y330 PolarHBondContact O-N 3.3Å; T328-Y330 VanDerWaalsContact OG1-CE2 3.29Å; T328-Y330 WeakPolarHBondContact OG1-CE2 3.3Å
331I98Very high95.6Very high0 Ų052.3 Ų52.30%027%0.27CS..EExtended strand (participates in β ladder)trans-102.7123.9161.9-54.6-59.2000107Q10 Y11 L13 F26 L36 V50 L307 A309Q10-I331 WeakPolarHBondContact CA-O 3.22Å; Q10-I331 WeakPolarHBondContact CB-O 3.25Å; Y11-I331 HydrophobicContact CD1-CB 4.42Å; Y11-I331 HydrophobicContact CE1-CB 3.76Å; Y11-I331 HydrophobicContact CE1-CG2 3.9Å; Y11-I331 HydrophobicContact CE2-CB 3.93Å; Y11-I331 HydrophobicContact CE2-CG1 4.03Å; Y11-I331 VanDerWaalsContact CZ-CB 3.49Å; Y11-I331 PolarHBondContact N-O 2.99Å; Y11-I331 PolarHBondContact O-N 3.47Å; Y11-I331 WeakPolarHBondContact OH-CG2 3.36Å; L13-I331 HydrophobicContact CD1-CD1 4.34Å; L13-I331 HydrophobicContact CD1-CG1 4.4Å; L13-I331 HydrophobicContact CD2-CD1 4.47Å; L13-I331 HydrophobicContact CD2-CG1 3.72Å; L13-I331 HydrophobicContact CG-CG1 4.09Å; F26-I331 HydrophobicContact CE1-CD1 4.37Å; F26-I331 HydrophobicContact CZ-CD1 4.18Å; L36-I331 HydrophobicContact CD2-CD1 4.11Å; V50-I331 HydrophobicContact CG1-CG1 4.27Å; V50-I331 HydrophobicContact CG1-CG2 3.88Å; L307-I331 HydrophobicContact CB-CG2 4.42Å; L307-I331 HydrophobicContact CD1-CG2 4.21Å; L307-I331 HydrophobicContact CD2-CG2 4.12Å; A309-I331 HydrophobicContact CB-CD1 3.92Å
332R96.7Very high95.3Very high13 Ų1354.4 Ų54.45%0.04928%0.277CS..EExtended strand (participates in β ladder)trans-119.5134.1-178.5-169.6-165.9178.2-90.27.7109.3V8 Q10 L307 L308 I310 E338V8-R332 HydrophobicContact CG1-CG 4.41Å; Q10-R332 HydrophobicContact CB-CB 4Å; Q10-R332 HydrophobicContact CB-CG 3.97Å; L307-R332 CarbonylContact C-O 3.52Å; L307-R332 WeakPolarHBondContact CA-O 3.32Å; L308-R332 PolarHBondContact N-O 2.92Å; L308-R332 PolarHBondContact O-N 3.19Å; I310-R332 HydrophobicContact CD1-CB 4.36Å; R332-E338 IonicContact CZ-OE1 2.83Å; R332-E338 IonicContact CZ-OE2 3.66Å; R332-E338 IonicContact NH1-OE1 3.96Å; R332-E338 IonicContact NH1-OE2 3.99Å; R332-E338 PolarHBondContact NH1-OE2 3.02Å; R332-E338 VanDerWaalsContact NH2-CD 3.33Å; R332-E338 IonicContact NH2-OE1 3.25Å; R332-E338 PolarHBondContact NH2-OE1 3.05Å; R332-E338 IonicContact NH2-OE2 3.6Å; R332-E338 PolarHBondContact NH2-OE2 3.01Å
333S95.8Very high94.5Very high49 Ų4954.5 Ų54.534%0.34328%0.277SS..EExtended strand (participates in β ladder)trans-63.5156.7166-62.10000110.1V8 D9 N306V8-S333 VanDerWaalsContact CG1-C 3.47Å; V8-S333 WeakPolarHBondContact CG1-O 3.18Å; D9-S333 PolarHBondContact O-N 3.31Å; N306-S333 CarbonylContact O-C 3.49Å; N306-S333 WeakPolarHBondContact O-CA 3.32Å
334V95.3Very high92.8Very high19 Ų1953 Ų5312%0.11527%0.268CS..  trans-121.1117.7-178.71770000108.3F301 G305 N306 L308 V339F301-V334 HydrophobicContact CD1-CG2 4.18Å; F301-V334 HydrophobicContact CE1-CG1 4.2Å; F301-V334 HydrophobicContact CE1-CG2 3.89Å; G305-V334 WeakPolarHBondContact O-CB 3.46Å; N306-V334 PolarHBondContact O-N 3.29Å; L308-V334 HydrophobicContact CB-CG2 3.75Å; V334-V339 HydrophobicContact CG1-CB 4.25Å; V334-V339 HydrophobicContact CG1-CG1 3.41Å; V334-V339 VanDerWaalsContact CG1-CG1 3.41Å; V334-V339 HydrophobicContact CG1-CG2 3.79Å
335A94.1Very high90.4Very high27 Ų2754.1 Ų54.122%0.22328%0.282CS..  trans-81.7137.2176.300000109.8V8 N337 E338V8-A335 HydrophobicContact CG2-CB 4.13Å; A335-N337 VanDerWaalsContact CB-OD1 3.22Å; A335-N337 WeakPolarHBondContact CB-OD1 3.31Å; A335-N337 PolarHBondContact O-N 2.88Å; A335-N337 VanDerWaalsContact O-N 3.11Å; A335-E338 HydrophobicContact CB-CG 4.09Å; A335-E338 PolarHBondContact N-OE2 3.34Å; A335-E338 VanDerWaalsContact N-OE2 3.1Å; A335-E338 WeakPolarHBondContact O-CB 3.21Å; A335-E338 PolarHBondContact O-N 3.26Å
336E94Very high87.7Confident101 Ų10159.5 Ų59.547%0.47231%0.309SS..Hα-helixtrans-53.8-38.1-176.6-177.6177.3-170.900112.5Y263 E338 V339 K340Y263-E336 HydrophobicContact CE2-CG 4.38Å; Y263-E336 WeakPolarHBondContact OH-CG 3.37Å; Y263-E336 PolarHBondContact OH-OE1 2.57Å; E336-E338 PolarHBondContact O-N 3.03Å; E336-V339 PolarHBondContact O-N 2.77Å; E336-K340 HydrophobicContact CG-CB 4.02Å; E336-K340 HydrophobicContact CG-CD 3.77Å; E336-K340 WeakPolarHBondContact O-CB 3.25Å; E336-K340 PolarHBondContact O-N 3.08Å; E336-K340 WeakPolarHBondContact OE1-CD 3.45Å; E336-K340 WeakPolarHBondContact OE1-CE 3.28Å; E336-K340 IonicContact OE1-NZ 3.72Å; E336-K340 PolarHBondContact OE1-NZ 3.15Å
337N93.9Very high84.7Confident86 Ų8658.4 Ų58.446%0.4631%0.312SS..Hα-helixtrans-67.4-14.6179.966.5-16.3000114.6A335A335-N337 VanDerWaalsContact CB-OD1 3.22Å; A335-N337 WeakPolarHBondContact CB-OD1 3.31Å; A335-N337 PolarHBondContact O-N 2.88Å; A335-N337 VanDerWaalsContact O-N 3.11Å
338E94.7Very high81.5Confident7 Ų764.7 Ų64.73%0.03335%0.345CS..Hα-helixtrans-85.5-27.8176.8-61.6173.2149.400112.3T6 V8 I277 L286 A287 R332 A335 E336T6-E338 PolarHBondContact OG1-OE1 3.22Å; V8-E338 WeakPolarHBondContact CG2-OE1 3.42Å; I277-E338 HydrophobicContact CD1-CB 4.25Å; I277-E338 VanDerWaalsContact CG2-O 3.26Å; I277-E338 WeakPolarHBondContact CG2-O 3.45Å; L286-E338 WeakPolarHBondContact CB-O 3.22Å; A287-E338 HydrophobicContact CB-CB 3.99Å; A287-E338 HydrophobicContact CB-CG 4.2Å; R332-E338 IonicContact CZ-OE1 2.83Å; R332-E338 IonicContact CZ-OE2 3.66Å; R332-E338 IonicContact NH1-OE1 3.96Å; R332-E338 IonicContact NH1-OE2 3.99Å; R332-E338 PolarHBondContact NH1-OE2 3.02Å; R332-E338 VanDerWaalsContact NH2-CD 3.33Å; R332-E338 IonicContact NH2-OE1 3.25Å; R332-E338 PolarHBondContact NH2-OE1 3.05Å; R332-E338 IonicContact NH2-OE2 3.6Å; R332-E338 PolarHBondContact NH2-OE2 3.01Å; A335-E338 HydrophobicContact CB-CG 4.09Å; A335-E338 PolarHBondContact N-OE2 3.34Å; A335-E338 VanDerWaalsContact N-OE2 3.1Å; A335-E338 WeakPolarHBondContact O-CB 3.21Å; A335-E338 PolarHBondContact O-N 3.26Å; E336-E338 PolarHBondContact O-N 3.03Å
339V96.4Very high78.2Confident1 Ų171.2 Ų71.21%0.00638%0.38CS..Hα-helixtrans-116.3-21.6-171.6-70.60000114Y263 T265 I277 L286 F301 V334 E336Y263-V339 HydrophobicContact CD2-CB 4.12Å; Y263-V339 HydrophobicContact CD2-CG2 3.68Å; Y263-V339 HydrophobicContact CE2-CG2 3.79Å; T265-V339 WeakPolarHBondContact CB-O 3.45Å; T265-V339 WeakPolarHBondContact CG2-O 3.37Å; T265-V339 PolarHBondContact OG1-O 3.42Å; I277-V339 HydrophobicContact CD1-CG1 4.19Å; I277-V339 HydrophobicContact CG2-CG1 4.03Å; L286-V339 WeakPolarHBondContact CD1-O 3.4Å; F301-V339 HydrophobicContact CE1-CG1 4.06Å; F301-V339 HydrophobicContact CZ-CG1 4.21Å; V334-V339 HydrophobicContact CG1-CB 4.25Å; V334-V339 HydrophobicContact CG1-CG1 3.41Å; V334-V339 VanDerWaalsContact CG1-CG1 3.41Å; V334-V339 HydrophobicContact CG1-CG2 3.79Å; E336-V339 PolarHBondContact O-N 2.77Å
340K96Very high75.1Confident83 Ų8378.1 Ų78.136%0.36142%0.421SS..SBendtrans-79129.2-178.7-174.5169.4-174.7174.40111.3Y263 E336 K342Y263-K340 HydrophobicContact CD1-CB 4.27Å; Y263-K340 HydrophobicContact CD1-CG 4.05Å; Y263-K340 HydrophobicContact CD2-CB 4.44Å; Y263-K340 HydrophobicContact CE1-CB 4.05Å; Y263-K340 HydrophobicContact CE1-CD 3.92Å; Y263-K340 HydrophobicContact CE1-CG 3.72Å; Y263-K340 HydrophobicContact CE2-CB 4.25Å; Y263-K340 HydrophobicContact CG-CB 4.47Å; E336-K340 HydrophobicContact CG-CB 4.02Å; E336-K340 HydrophobicContact CG-CD 3.77Å; E336-K340 WeakPolarHBondContact O-CB 3.25Å; E336-K340 PolarHBondContact O-N 3.08Å; E336-K340 WeakPolarHBondContact OE1-CD 3.45Å; E336-K340 WeakPolarHBondContact OE1-CE 3.28Å; E336-K340 IonicContact OE1-NZ 3.72Å; E336-K340 PolarHBondContact OE1-NZ 3.15Å; K340-K342 PolarHBondContact O-N 3.21Å
341P94.7Very high71.9Confident37 Ų3784 Ų8424%0.2446%0.455CS..PPolyproline II helixtrans-49.2127.5167.6-32.638.9000111.4T265 D279 H343T265-P341 HydrophobicContact CG2-CG 3.84Å; D279-P341 WeakPolarHBondContact OD2-CA 3.49Å; D279-P341 VanDerWaalsContact OD2-CB 3.25Å; D279-P341 WeakPolarHBondContact OD2-CB 3.48Å; P341-H343 PolarHBondContact O-N 3.1Å
342K87.6Confident68.9Low95 Ų9588 Ų8841%0.41349%0.488SS..PPolyproline II helixtrans-79118.4173-64.5-178.6-179.1178.10107.2L286 K340 I344L286-K342 HydrophobicContact CD2-CG 4.44Å; K340-K342 PolarHBondContact O-N 3.21Å; K342-I344 PolarHBondContact O-N 3.14Å; K342-I344 VanDerWaalsContact O-N 3.15Å
343H77Confident65.7Low179 Ų17994.2 Ų94.283%0.82953%0.528SS*.PPolyproline II helixtrans-53125.3169.9-72.5-76.9000108.7P341 S345P341-H343 PolarHBondContact O-N 3.1Å; H343-S345 VanDerWaalsContact C-N 3.31Å; H343-S345 PolarHBondContact O-N 2.92Å
344I56Low62.5Low122 Ų12295.5 Ų95.563%0.62655%0.549SS*.  trans-70101.5161.1-61.5168.8000103.8K342 N346K342-I344 PolarHBondContact O-N 3.14Å; K342-I344 VanDerWaalsContact O-N 3.15Å; I344-N346 PolarHBondContact O-N 3.48Å
345S43.2Very low59.2Low86 Ų8698.4 Ų98.460%0.60158%0.582SS**  trans-57.6111.3158.953.60000105.3H343 T347H343-S345 VanDerWaalsContact C-N 3.31Å; H343-S345 PolarHBondContact O-N 2.92Å; S345-T347 PolarHBondContact O-N 2.58Å; S345-T347 PolarHBondContact O-OG1 2.79Å; S345-T347 PolarHBondContact OG-OG1 2.77Å
346N37.8Very low56Low151 Ų151101.3 Ų101.381%0.80762%0.615SS**  trans-66.872.6162.8-87.2-7.7000107.4I344 N348I344-N346 PolarHBondContact O-N 3.48Å; N346-N348 VanDerWaalsContact C-N 3.28Å
347T33.7Very low53Low115 Ų115100.3 Ų100.371%0.70663%0.632SS**  trans-99.761.216229.20000107.1S345S345-T347 PolarHBondContact O-N 2.58Å; S345-T347 PolarHBondContact O-OG1 2.79Å; S345-T347 PolarHBondContact OG-OG1 2.77Å
348N31.5Very low49.8Very low146 Ų146102.6 Ų102.678%0.78165%0.649SS**  trans-120.2112.4157.5-87.1-17.7000107.3N346N346-N348 VanDerWaalsContact C-N 3.28Å
349N28.9Very low46.8Very low144 Ų144108.9 Ų108.977%0.7769%0.688SS**SBendtrans79.579.1164.4-59.8-12.1000118.5
350V34.2Very low43.5Very low144 Ų144112 Ų11287%0.87372%0.719SS**  -133.276110.2-169.30000108.4
351N29.6Very low40.4Very low160 Ų160114.9 Ų114.986%0.85674%0.744SS**  trans-94101.2152.2-104.8-4.2000106
352A35.1Very low37.2Very low84 Ų84118 Ų11869%0.69477%0.766SS**  trans-148.387155.100000107.4
353T29.3Very low34.6Very low142 Ų142118.4 Ų118.487%0.87179%0.788SS**  trans-45.3141.9155.545.30000112.2
354G29.1Very low32.1Very low77 Ų77113.1 Ų113.179%0.79478%0.781SS**  trans143.194.4166.700000108.4
355G27Very low30.6Very low79 Ų79118.7 Ų118.781%0.81480%0.796SS**  97.5117.861.700000106.8
356G25.5Very low29.8Very low89 Ų89124.1 Ų124.192%0.91881%0.809SS**  trans-60.3163.8-164.200000116.3
357G30.7Very low29.9Very low79 Ų79124.2 Ų124.281%0.81485%0.846SS**  trans-179.281.1175.400000110.7
358T28.2Very low29.7Very low135 Ų135124.7 Ų124.783%0.82885%0.853SS**  trans-64.3158.8160.937.30000111.4
359V30.9Very low29.6Very low139 Ų139123.6 Ų123.684%0.84286%0.857SS**  trans9999.1160.1-165.20000116.2
360G28.3Very low29.6Very low65 Ų65122.4 Ų122.467%0.6786%0.862SS**  93.8131.4102.800000120.1
361V30.7Very low29.4Very low144 Ų144121.2 Ų121.287%0.87386%0.861SS**  trans94.2130.8146-160.80000118.5
362S27.1Very low29.4Very low102 Ų102118.8 Ų118.871%0.71386%0.861SS**  trans-71.5178.2179.261.90000115.7
363A32Very low29Very low105 Ų105121.1 Ų121.187%0.86887%0.872SS**  trans86.1133.2171.600000112.9
364G24.6Very low28.9Very low67 Ų67119.6 Ų119.669%0.69187%0.872SS**  cis159.6157.2800000108.1
365Y24.3Very low28.9Very low239 Ų239122.8 Ų122.894%0.93788%0.878SS**  trans79.3126.6160.4-89.9-91.3000122.9
366K26.4Very low29.1Very low201 Ų201126.5 Ų126.587%0.87488%0.884SS**  trans-61.7144.1158.1-69.5172.1168.1178.80111.2
367G40.4Very low29.4Very low153 Ų153129.9 Ų129.9100%1.57788%0.881SS**  trans-137.10150.800000107

Retrieved 367 of 367 residues in 372.1 ms (Link to these results)

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