A0A087Y8Z6_POEFO Loading...

Superkiller complex protein 8

AlphaFold DB , UniProt , Accession A0A087Y8Z6, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 305 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
1M44.5Very low83Confident230 Ų23086.3 Ų86.3100%1.13345%0.451SS*.  0131.30-73.6169.8-173.500106.2T3M1-T3 PolarHBondContact O-N 2.67Å
2S45.3Very low84.2Confident96 Ų9687.3 Ų87.367%0.67145%0.452SS*.  trans-59.799.1-178.3159.80000109.6Q4S2-Q4 PolarHBondContact O-N 3.43Å; S2-Q4 VanDerWaalsContact O-N 3.07Å
3T61.9Low85.1Confident95 Ų9592.5 Ų92.558%0.58347%0.472SS*.  trans-75.894.1176.844.50000107.1M1 P304M1-T3 PolarHBondContact O-N 2.67Å; T3-P304 WeakPolarHBondContact O-CB 3.25Å; T3-P304 WeakPolarHBondContact O-CG 3.27Å
4Q86.8Confident86.1Confident140 Ų14085.9 Ų85.965%0.65444%0.438SS*.  trans-99.3147.7174.6-80178.1-6.700108.9S2 S6S2-Q4 PolarHBondContact O-N 3.43Å; S2-Q4 VanDerWaalsContact O-N 3.07Å; Q4-S6 PolarHBondContact O-N 2.54Å; Q4-S6 PolarHBondContact O-OG 2.98Å
5Y94.3Very high86.9Confident44 Ų4480.3 Ų80.317%0.17341%0.41CS..  trans-53.4125166.3-73.8-82000109.6V258 I267 N268 F270 D302 C303 P304Y5-V258 HydrophobicContact CD1-CG2 4.22Å; Y5-V258 HydrophobicContact CE1-CB 4.26Å; Y5-V258 HydrophobicContact CE1-CG1 3.95Å; Y5-V258 HydrophobicContact CE1-CG2 3.96Å; Y5-I267 HydrophobicContact CE2-CD1 3.86Å; Y5-I267 HydrophobicContact CE2-CG1 4.41Å; Y5-I267 WeakPolarHBondContact OH-CD1 3.13Å; Y5-N268 VanDerWaalsContact CB-CG 3.43Å; Y5-N268 WeakPolarHBondContact CB-ND2 3.29Å; Y5-N268 HydrophobicContact CD1-CB 4.32Å; Y5-N268 HydrophobicContact CD2-CB 3.67Å; Y5-N268 HydrophobicContact CE2-CB 4.24Å; Y5-N268 HydrophobicContact CG-CB 3.73Å; Y5-F270 HydrophobicContact CD1-CZ 4.02Å; Y5-F270 HydrophobicContact CG-CZ 4.35Å; Y5-D302 WeakPolarHBondContact CA-O 3.35Å; Y5-C303 HydrophobicContact CD1-CB 4.26Å; Y5-C303 HydrophobicContact CE1-CB 3.85Å; Y5-P304 HydrophobicContact CD2-CG 3.82Å; Y5-P304 HydrophobicContact CE1-CG 4.44Å; Y5-P304 HydrophobicContact CE2-CG 3.7Å; Y5-P304 HydrophobicContact CG-CG 4.22Å
6S95.6Very high87.6Confident53 Ų5383.1 Ų83.137%0.37143%0.426SS..EExtended strand (participates in β ladder)trans-152.1161.3-176.759.20000111Q4 Y301 D302Q4-S6 PolarHBondContact O-N 2.54Å; Q4-S6 PolarHBondContact O-OG 2.98Å; S6-Y301 CarbonylContact O-C 3.58Å; S6-Y301 VanDerWaalsContact O-CA 3.26Å; S6-Y301 WeakPolarHBondContact O-CA 3.27Å; S6-D302 PolarHBondContact N-O 3.35Å; S6-D302 PolarHBondContact O-N 3.31Å
7I96Very high88.2Confident58 Ų5881.8 Ų81.830%0.29742%0.42SS..EExtended strand (participates in β ladder)trans-81.6127.3170.5-172.3133.1000109.6K10 D272 H299 Y301I7-K10 HydrophobicContact CD1-CD 4.05Å; I7-K10 HydrophobicContact CD1-CG 3.75Å; I7-K10 HydrophobicContact CG1-CG 4Å; I7-D272 HydrophobicContact CD1-CB 4.11Å; I7-H299 HydrophobicContact CD1-CB 3.85Å; I7-Y301 HydrophobicContact CB-CD1 4.08Å; I7-Y301 HydrophobicContact CB-CE1 4.3Å; I7-Y301 HydrophobicContact CD1-CD1 4.04Å; I7-Y301 HydrophobicContact CD1-CE1 3.6Å; I7-Y301 HydrophobicContact CG1-CD1 4.29Å; I7-Y301 HydrophobicContact CG1-CE1 4.32Å
8L95.9Very high88.8Confident53 Ų5377.5 Ų77.528%0.27740%0.399SS..EExtended strand (participates in β ladder)trans-96.6-43.9179.5-178.362.4000111.6W49 E52 K288 I300 D302L8-W49 HydrophobicContact CD2-CH2 3.82Å; L8-W49 HydrophobicContact CD2-CZ2 3.6Å; L8-W49 HydrophobicContact CG-CH2 4.25Å; L8-W49 HydrophobicContact CG-CZ2 4.5Å; L8-E52 HydrophobicContact CD2-CG 4.35Å; L8-K288 HydrophobicContact CD2-CD 3.85Å; L8-K288 VanDerWaalsContact CD2-CE 3.44Å; L8-I300 WeakPolarHBondContact CA-O 3.38Å; L8-I300 WeakPolarHBondContact CB-O 3.37Å; L8-I300 PolarHBondContact N-O 3.17Å; L8-D302 HydrophobicContact CB-CB 4.5Å
9F97.2Very high89.3Confident45 Ų4573.4 Ų73.420%0.19738%0.378CS..EExtended strand (participates in β ladder)trans-146147.6-174.6-173.7-93.4000111.7Q11 W49 L54 I300F9-Q11 HydrophobicContact CE1-CB 3.93Å; F9-W49 HydrophobicContact CB-CH2 3.89Å; F9-W49 HydrophobicContact CB-CZ3 3.86Å; F9-W49 HydrophobicContact CD1-CZ3 4.26Å; F9-W49 HydrophobicContact CG-CH2 4.46Å; F9-W49 HydrophobicContact CG-CZ3 4.02Å; F9-L54 HydrophobicContact CD1-CB 3.93Å; F9-L54 HydrophobicContact CE1-CB 3.46Å; F9-L54 VanDerWaalsContact CE1-CB 3.46Å; F9-L54 HydrophobicContact CZ-CB 4.09Å; F9-I300 HydrophobicContact CB-CB 4.07Å; F9-I300 HydrophobicContact CB-CG1 4.26Å; F9-I300 HydrophobicContact CD1-CG1 4.41Å; F9-I300 PolarHBondContact N-O 2.94Å; F9-I300 VanDerWaalsContact N-O 3.1Å; F9-I300 PolarHBondContact O-N 2.77Å
10K97.6Very high89.8Confident82 Ų8272.8 Ų72.836%0.35737%0.37SS..EExtended strand (participates in β ladder)trans-130.3120.2173.8-59.3-166.2169.2-178.30109.7I7 D272 H299I7-K10 HydrophobicContact CD1-CD 4.05Å; I7-K10 HydrophobicContact CD1-CG 3.75Å; I7-K10 HydrophobicContact CG1-CG 4Å; K10-D272 IonicContact NZ-OD1 3.43Å; K10-D272 PolarHBondContact NZ-OD1 2.55Å; K10-H299 VanDerWaalsContact CG-CD2 3.5Å; K10-H299 WeakPolarHBondContact CG-CD2 3.2Å
11Q97.9Very high90.2Very high53 Ų5369.9 Ų69.925%0.24836%0.357CS..EExtended strand (participates in β ladder)trans-98.2102.6165.3-17556.856.400108.6F9 A14 W47 L54 A297 I298F9-Q11 HydrophobicContact CE1-CB 3.93Å; Q11-A14 HydrophobicContact CB-CB 4.45Å; Q11-A14 HydrophobicContact CG-CB 3.8Å; Q11-W47 HydrophobicContact CG-CH2 4.31Å; Q11-W47 HydrophobicContact CG-CZ3 4.22Å; Q11-L54 HydrophobicContact CB-CD2 4.23Å; Q11-A297 CarbonylContact O-C 3.56Å; Q11-A297 WeakPolarHBondContact O-CA 3.06Å; Q11-I298 HydrophobicContact CB-CB 4.1Å; Q11-I298 PolarHBondContact N-O 2.55Å; Q11-I298 PolarHBondContact O-N 2.84Å
12E97.3Very high92.8Very high99 Ų9959 Ų5946%0.46330%0.303SS..THydrogen-bonded Turntrans-75.3150.5169.5-58.7-60.6159.200110.1A14E12-A14 PolarHBondContact O-N 3.23Å
13H96.7Very high95.3Very high154 Ų15454.6 Ų54.671%0.71327%0.273SS*.THydrogen-bonded Turntrans50.644.1178.2-54.1-64.2000113H15H13-H15 PolarHBondContact O-N 3.37Å
14A97.9Very high97Very high0 Ų051.3 Ų51.30%025%0.249CC..SBendtrans-64.7-29.5178.400000111.6Q11 E12 I19 K45 W47 R296 I298Q11-A14 HydrophobicContact CB-CB 4.45Å; Q11-A14 HydrophobicContact CG-CB 3.8Å; E12-A14 PolarHBondContact O-N 3.23Å; A14-I19 HydrophobicContact CB-CD1 3.89Å; A14-K45 WeakPolarHBondContact O-CD 3.44Å; A14-K45 PolarHBondContact O-NZ 2.93Å; A14-W47 HydrophobicContact CB-CH2 4.02Å; A14-W47 HydrophobicContact CB-CZ2 3.91Å; A14-W47 WeakPolarHBondContact O-CZ2 3.46Å; A14-R296 WeakPolarHBondContact CB-O 3.29Å; A14-R296 PolarHBondContact N-O 3.46Å; A14-I298 HydrophobicContact CB-CD1 3.62Å; A14-I298 HydrophobicContact CB-CG1 3.66Å
15H98.6Very high97.3Very high2 Ų245.2 Ų45.21%0.00923%0.225CC..SBendtrans-137162175.3-81.6-95.7000111.4H13 D17 I19 T37 S39 D41H13-H15 PolarHBondContact O-N 3.37Å; H15-D17 VanDerWaalsContact C-N 3.28Å; H15-D17 WeakPolarHBondContact CB-O 3.49Å; H15-I19 HydrophobicContact CB-CD1 4.31Å; H15-I19 HydrophobicContact CB-CG1 3.87Å; H15-T37 PolarHBondContact NE2-OG1 2.84Å; H15-S39 VanDerWaalsContact CG-CB 3.44Å; H15-S39 WeakPolarHBondContact ND1-CB 3.46Å; H15-D41 VanDerWaalsContact CB-OD2 3.26Å; H15-D41 WeakPolarHBondContact CB-OD2 3.3Å; H15-D41 IonicContact CE1-OD1 3.89Å; H15-D41 IonicContact CG-OD2 3.69Å; H15-D41 IonicContact ND1-OD1 2.73Å; H15-D41 PolarHBondContact ND1-OD1 3.29Å; H15-D41 VanDerWaalsContact ND1-OD1 3.09Å; H15-D41 IonicContact ND1-OD2 3.86Å; H15-D41 PolarHBondContact ND1-OD2 3.25Å
16D98.2Very high97.1Very high125 Ų12547.4 Ų47.467%0.66824%0.235SC*.SBendtrans-80.1-15.5177.8-73.9-21.1000112D41 R296D16-D41 HydrophobicContact CB-CB 4.14Å; D16-D41 PolarHBondContact N-OD2 2.83Å; D16-R296 PolarHBondContact O-NE 3.17Å; D16-R296 PolarHBondContact O-NH1 3.01Å; D16-R296 PolarHBondContact O-NH2 2.78Å
17D98.5Very high96.6Very high61 Ų6145.4 Ų45.433%0.32622%0.221SC..SBendtrans-139.2177.8173.1-145.5-13.9000112.7H15 I19 S39 L40 D41 R296H15-D17 VanDerWaalsContact C-N 3.28Å; H15-D17 WeakPolarHBondContact CB-O 3.49Å; D17-I19 PolarHBondContact O-N 2.89Å; D17-S39 VanDerWaalsContact C-OG 3.29Å; D17-S39 PolarHBondContact O-OG 3.4Å; D17-L40 HydrophobicContact CB-CB 4Å; D17-D41 HydrophobicContact CB-CB 4.01Å; D17-R296 IonicContact OD1-NH2 3.37Å; D17-R296 PolarHBondContact OD1-NH2 3.49Å
18A98.5Very high96Very high5 Ų549.1 Ų49.14%0.04124%0.237CC..  trans-51.1133.3-176.700000113.3S39 L40 D294A18-S39 VanDerWaalsContact O-CA 3.3Å; A18-S39 WeakPolarHBondContact O-CA 3.26Å; A18-S39 WeakPolarHBondContact O-CB 3.45Å; A18-S39 PolarHBondContact O-OG 2.71Å; A18-L40 HydrophobicContact CB-CD1 4.15Å; A18-L40 HydrophobicContact CB-CG 4.47Å; A18-L40 PolarHBondContact O-N 2.81Å; A18-D294 HydrophobicContact CB-CB 4.49Å; A18-D294 WeakPolarHBondContact CB-OD1 3.42Å
19I98.8Very high95.1Very high0 Ų052.8 Ų52.80%026%0.262CS..EExtended strand (participates in β ladder)trans-91.7111.3178.1-53.5169.8000107.9A14 H15 D17 T37 W278 A292 G293 I298A14-I19 HydrophobicContact CB-CD1 3.89Å; H15-I19 HydrophobicContact CB-CD1 4.31Å; H15-I19 HydrophobicContact CB-CG1 3.87Å; D17-I19 PolarHBondContact O-N 2.89Å; I19-T37 HydrophobicContact CG2-CG2 4.19Å; I19-W278 WeakPolarHBondContact O-CB 3.45Å; I19-A292 HydrophobicContact CB-CB 3.87Å; I19-A292 HydrophobicContact CD1-CB 4.16Å; I19-A292 HydrophobicContact CG2-CB 3.53Å; I19-G293 PolarHBondContact N-O 3.24Å; I19-G293 WeakPolarHBondContact O-CA 3.49Å; I19-I298 HydrophobicContact CD1-CG1 3.98Å
20W98.6Very high94.3Very high60 Ų6055.9 Ų55.923%0.22728%0.28CS..EExtended strand (participates in β ladder)trans-89.4-21.1-176.6-81.310.4000113.5G38 L40 V68 W278W20-G38 PolarHBondContact N-O 2.9Å; W20-G38 VanDerWaalsContact N-O 3.09Å; W20-L40 HydrophobicContact CD2-CD1 4.44Å; W20-L40 HydrophobicContact CD2-CD2 3.73Å; W20-L40 HydrophobicContact CD2-CG 4.01Å; W20-L40 HydrophobicContact CE3-CD2 3.82Å; W20-L40 HydrophobicContact CG-CD2 4.46Å; W20-L40 HydrophobicContact CG-CG 4.35Å; W20-L40 HydrophobicContact CH2-CD1 4.46Å; W20-L40 HydrophobicContact CH2-CD2 3.76Å; W20-L40 HydrophobicContact CZ2-CD1 3.63Å; W20-L40 HydrophobicContact CZ2-CD2 3.67Å; W20-L40 HydrophobicContact CZ2-CG 4Å; W20-L40 HydrophobicContact CZ3-CD2 3.83Å; W20-V68 HydrophobicContact CE3-CB 4.44Å; W20-V68 HydrophobicContact CE3-CG1 4.09Å; W20-V68 HydrophobicContact CZ3-CG1 3.96Å; W20-W278 AromaticContact CD1-CD1 3.68Å; W20-W278 AromaticContact CD1-CD2 3.86Å; W20-W278 AromaticContact CD1-CE2 3.72Å; W20-W278 AromaticContact CD1-CG 3.87Å; W20-W278 AromaticContact CD1-NE1 3.58Å; W20-W278 HydrophobicContact CG-CD2 4.31Å; W20-W278 HydrophobicContact CG-CG 4.46Å; W20-W278 AromaticContact NE1-CE2 3.6Å; W20-W278 AromaticContact NE1-CZ2 3.84Å; W20-W278 AromaticContact NE1-NE1 3.59Å; W20-W278 WeakPolarHBondContact O-CB 3.15Å
21T98.7Very high93.6Very high13 Ų1353.7 Ų53.78%0.0828%0.281CS..EExtended strand (participates in β ladder)trans-152.5144.4-169.8-172.60000111.5T37 G38 V67 V70T21-T37 WeakPolarHBondContact O-CA 3.28Å; T21-G38 PolarHBondContact N-O 3.27Å; T21-G38 PolarHBondContact O-N 2.83Å; T21-V67 HydrophobicContact CG2-CG1 4.36Å; T21-V70 HydrophobicContact CG2-CB 4.18Å; T21-V70 HydrophobicContact CG2-CG1 3.82Å; T21-V70 HydrophobicContact CG2-CG2 3.81Å; T21-V70 PolarHBondContact OG1-N 2.97Å; T21-V70 VanDerWaalsContact OG1-N 3.16Å
22A98.4Very high93.1Very high1 Ų152.2 Ų52.21%0.00828%0.277CS..EExtended strand (participates in β ladder)trans-142145.717300000110.4I36 T37 C279 K281A22-I36 CarbonylContact C-O 3.53Å; A22-I36 WeakPolarHBondContact CA-O 3.38Å; A22-T37 HydrophobicContact CB-CG2 4.06Å; A22-C279 HydrophobicContact CB-CB 4.27Å; A22-C279 PolarHBondContact N-SG 3.5Å; A22-C279 PolarHBondContact O-SG 2.89Å; A22-K281 WeakPolarHBondContact O-CG 3.32Å
23A98.3Very high92.9Very high4 Ų448.9 Ų48.93%0.03326%0.261CS..EExtended strand (participates in β ladder)trans-127.6143.4170.800000109.2I35 I36 V70 I72A23-I35 CarbonylContact O-C 3.58Å; A23-I35 VanDerWaalsContact O-CA 3.32Å; A23-I35 WeakPolarHBondContact O-CA 3.27Å; A23-I36 PolarHBondContact N-O 3.37Å; A23-I36 PolarHBondContact O-N 3.14Å; A23-V70 HydrophobicContact CB-CG2 4.1Å; A23-I72 HydrophobicContact CB-CD1 3.78Å; A23-I72 HydrophobicContact CB-CG1 3.81Å
24W97.6Very high92.9Very high25 Ų2541.9 Ų41.910%0.09523%0.229CC..EExtended strand (participates in β ladder)trans-125.3111.5175.9-161.5-19.2000109.2I35 W49 K281 N283 K288 V290 I300W24-I35 HydrophobicContact CB-CG1 4.4Å; W24-I35 HydrophobicContact CD2-CD1 3.73Å; W24-I35 HydrophobicContact CD2-CG1 3.66Å; W24-I35 HydrophobicContact CE3-CD1 3.9Å; W24-I35 HydrophobicContact CE3-CG1 4.29Å; W24-I35 HydrophobicContact CG-CD1 4.33Å; W24-I35 HydrophobicContact CG-CG1 3.73Å; W24-I35 HydrophobicContact CH2-CD1 3.92Å; W24-I35 HydrophobicContact CZ2-CD1 3.8Å; W24-I35 HydrophobicContact CZ2-CG1 4.24Å; W24-I35 HydrophobicContact CZ3-CD1 3.98Å; W24-W49 HydrophobicContact CH2-CD2 4.44Å; W24-W49 HydrophobicContact CH2-CG 4.33Å; W24-W49 HydrophobicContact CZ2-CB 4.03Å; W24-W49 AromaticContact CZ2-CD1 3.64Å; W24-W49 HydrophobicContact CZ2-CD2 4.23Å; W24-W49 AromaticContact CZ2-CG 3.67Å; W24-W49 HydrophobicContact CZ2-CG 3.67Å; W24-K281 HydrophobicContact CB-CB 4.34Å; W24-N283 HydrophobicContact CD2-CB 3.71Å; W24-N283 HydrophobicContact CE3-CB 3.95Å; W24-N283 HydrophobicContact CG-CB 4.25Å; W24-N283 HydrophobicContact CH2-CB 4.19Å; W24-N283 HydrophobicContact CZ2-CB 3.9Å; W24-N283 HydrophobicContact CZ3-CB 4.21Å; W24-K288 HydrophobicContact CH2-CB 3.56Å; W24-K288 HydrophobicContact CH2-CG 4.27Å; W24-K288 HydrophobicContact CZ2-CB 4.4Å; W24-K288 HydrophobicContact CZ3-CB 3.8Å; W24-V290 HydrophobicContact CB-CG1 4.26Å; W24-V290 HydrophobicContact CD2-CG1 4.35Å; W24-V290 HydrophobicContact CE3-CB 3.5Å; W24-V290 HydrophobicContact CE3-CG1 3.54Å; W24-V290 HydrophobicContact CZ3-CB 3.67Å; W24-V290 HydrophobicContact CZ3-CG1 4.24Å; W24-I300 HydrophobicContact CH2-CD1 3.9Å; W24-I300 HydrophobicContact CH2-CG2 3.82Å; W24-I300 HydrophobicContact CZ3-CD1 3.84Å; W24-I300 HydrophobicContact CZ3-CG2 4.2Å
25G93.4Very high92.9Very high13 Ų1341.9 Ų41.913%0.13423%0.229CC..EExtended strand (participates in β ladder)trans-116160.7179.300000111.7T34G25-T34 PolarHBondContact N-O 2.76Å; G25-T34 PolarHBondContact O-N 2.89Å
26K89.5Confident92.9Very high89 Ų8941.8 Ų41.839%0.38723%0.229SC..EExtended strand (participates in β ladder)trans-117.3126.7168.4-178.1-180174.6-166.90108.2E28 G31 S32 S284K26-E28 PolarHBondContact O-N 2.95Å; K26-G31 VanDerWaalsContact CE-O 3.24Å; K26-G31 WeakPolarHBondContact CE-O 3.35Å; K26-S32 WeakPolarHBondContact CA-O 3.27Å; K26-S284 WeakPolarHBondContact CD-OG 3.36Å
27S84.9Confident92.9Very high12 Ų1235.9 Ų35.98%0.08420%0.197CC..  trans-67.8128.5173.8162.70000109.9V29 D30 G31 S32S27-V29 VanDerWaalsContact C-N 3.25Å; S27-V29 PolarHBondContact OG-N 2.88Å; S27-D30 WeakPolarHBondContact CB-OD1 3.19Å; S27-D30 PolarHBondContact OG-N 3.05Å; S27-D30 PolarHBondContact OG-OD1 3.41Å; S27-G31 WeakPolarHBondContact O-CA 3.44Å; S27-G31 PolarHBondContact O-N 2.98Å; S27-S32 PolarHBondContact N-O 3.49Å
28E83.8Confident92.9Very high136 Ų13633 Ų3364%0.63618%0.181SC*.THydrogen-bonded Turntrans-74.2-18.7173.1-67.5-171154.900112.5K26 H75K26-E28 PolarHBondContact O-N 2.95Å; E28-H75 PolarHBondContact N-O 3.15Å; E28-H75 IonicContact OE1-ND1 3.97Å; E28-H75 IonicContact OE2-CE1 3.74Å; E28-H75 IonicContact OE2-CG 3.76Å; E28-H75 IonicContact OE2-ND1 2.79Å; E28-H75 PolarHBondContact OE2-ND1 2.83Å
29V77.3Confident92.9Very high130 Ų13032.7 Ų32.779%0.78818%0.179SC*.THydrogen-bonded Turntrans-73.6-48.3-175.9-176.70000111.7S27S27-V29 VanDerWaalsContact C-N 3.25Å; S27-V29 PolarHBondContact OG-N 2.88Å
30D80.1Confident92.9Very high109 Ų10935 Ų3558%0.58319%0.191SC*.THydrogen-bonded Turntrans-126.30.7-172.665.7-7.8000112.9S27 S32S27-D30 WeakPolarHBondContact CB-OD1 3.19Å; S27-D30 PolarHBondContact OG-N 3.05Å; S27-D30 PolarHBondContact OG-OD1 3.41Å; D30-S32 PolarHBondContact O-N 3.24Å; D30-S32 WeakPolarHBondContact OD1-CB 3.07Å; D30-S32 PolarHBondContact OD1-N 3.4Å; D30-S32 VanDerWaalsContact OD1-N 3.14Å; D30-S32 PolarHBondContact OD1-OG 2.79Å; D30-S32 WeakPolarHBondContact OD2-CB 3.48Å; D30-S32 PolarHBondContact OD2-OG 3.45Å
31G83.6Confident92.9Very high36 Ų3633.5 Ų33.537%0.37119%0.188SC..  trans73.88.1178.600000114.2K26 S27K26-G31 VanDerWaalsContact CE-O 3.24Å; K26-G31 WeakPolarHBondContact CE-O 3.35Å; S27-G31 WeakPolarHBondContact O-CA 3.44Å; S27-G31 PolarHBondContact O-N 2.98Å
32S85.6Confident92.9Very high23 Ų2335.6 Ų35.616%0.16120%0.199CC..  trans-79.6142.9-169.870.90000112K26 S27 D30 K48K26-S32 WeakPolarHBondContact CA-O 3.27Å; S27-S32 PolarHBondContact N-O 3.49Å; D30-S32 PolarHBondContact O-N 3.24Å; D30-S32 WeakPolarHBondContact OD1-CB 3.07Å; D30-S32 PolarHBondContact OD1-N 3.4Å; D30-S32 VanDerWaalsContact OD1-N 3.14Å; D30-S32 PolarHBondContact OD1-OG 2.79Å; D30-S32 WeakPolarHBondContact OD2-CB 3.48Å; D30-S32 PolarHBondContact OD2-OG 3.45Å; S32-K48 WeakPolarHBondContact OG-CE 3.49Å; S32-K48 PolarHBondContact OG-NZ 2.87Å
33E93.6Very high92.9Very high29 Ų2937.1 Ų37.114%0.13621%0.206CC..EExtended strand (participates in β ladder)trans-91.4125.3-178.8-71.7-169.5123.100110K48 W49 N283E33-K48 WeakPolarHBondContact O-CE 3.35Å; E33-W49 HydrophobicContact CB-CB 4.1Å; E33-W49 PolarHBondContact O-N 3.47Å; E33-W49 VanDerWaalsContact OE2-CD1 3.27Å; E33-N283 PolarHBondContact OE1-ND2 3.18Å
34T96.6Very high92.9Very high7 Ų737 Ų374%0.04321%0.205CC..EExtended strand (participates in β ladder)trans-122.6128.2-176.4-57.30000109G25 I36 V46 W47 K48 L93G25-T34 PolarHBondContact N-O 2.76Å; G25-T34 PolarHBondContact O-N 2.89Å; T34-I36 HydrophobicContact CG2-CG1 4.18Å; T34-V46 HydrophobicContact CG2-CG1 3.5Å; T34-W47 WeakPolarHBondContact CA-O 3.42Å; T34-K48 PolarHBondContact OG1-NZ 2.67Å; T34-L93 HydrophobicContact CG2-CD1 4.5Å
35I98.3Very high93Very high0 Ų037 Ų370%021%0.206CC..EExtended strand (participates in β ladder)trans-108.4135.9171.1-58.6-179.1000107.6A23 W24 T37 W47 L54 V290 I300A23-I35 CarbonylContact O-C 3.58Å; A23-I35 VanDerWaalsContact O-CA 3.32Å; A23-I35 WeakPolarHBondContact O-CA 3.27Å; W24-I35 HydrophobicContact CB-CG1 4.4Å; W24-I35 HydrophobicContact CD2-CD1 3.73Å; W24-I35 HydrophobicContact CD2-CG1 3.66Å; W24-I35 HydrophobicContact CE3-CD1 3.9Å; W24-I35 HydrophobicContact CE3-CG1 4.29Å; W24-I35 HydrophobicContact CG-CD1 4.33Å; W24-I35 HydrophobicContact CG-CG1 3.73Å; W24-I35 HydrophobicContact CH2-CD1 3.92Å; W24-I35 HydrophobicContact CZ2-CD1 3.8Å; W24-I35 HydrophobicContact CZ2-CG1 4.24Å; W24-I35 HydrophobicContact CZ3-CD1 3.98Å; I35-T37 HydrophobicContact CG2-CG2 4.33Å; I35-W47 HydrophobicContact CB-CB 4.25Å; I35-W47 PolarHBondContact N-O 3.03Å; I35-W47 PolarHBondContact O-N 2.57Å; I35-L54 HydrophobicContact CB-CD1 4.44Å; I35-L54 HydrophobicContact CD1-CD1 3.79Å; I35-L54 HydrophobicContact CG1-CD1 4.38Å; I35-V290 HydrophobicContact CD1-CB 4.19Å; I35-V290 HydrophobicContact CD1-CG2 4.09Å; I35-V290 HydrophobicContact CG2-CG2 4.19Å; I35-I300 HydrophobicContact CD1-CD1 3.6Å
36I98.4Very high93.2Very high0 Ų036.4 Ų36.40%020%0.199CC..EExtended strand (participates in β ladder)trans-120.9135.8173.3-58.5-179.1000108.1A22 A23 T34 V44 K45 V46 V70 I72 A79 L93A22-I36 CarbonylContact C-O 3.53Å; A22-I36 WeakPolarHBondContact CA-O 3.38Å; A23-I36 PolarHBondContact N-O 3.37Å; A23-I36 PolarHBondContact O-N 3.14Å; T34-I36 HydrophobicContact CG2-CG1 4.18Å; I36-V44 HydrophobicContact CG2-CG1 3.38Å; I36-K45 WeakPolarHBondContact CA-O 3.45Å; I36-V46 HydrophobicContact CD1-CG2 4.44Å; I36-V46 HydrophobicContact CG1-CG1 4.29Å; I36-V46 HydrophobicContact CG1-CG2 4.24Å; I36-V70 HydrophobicContact CB-CG2 4.47Å; I36-V70 HydrophobicContact CG2-CB 4.17Å; I36-V70 HydrophobicContact CG2-CG1 4.29Å; I36-V70 HydrophobicContact CG2-CG2 4.16Å; I36-I72 HydrophobicContact CB-CD1 4.31Å; I36-I72 HydrophobicContact CB-CG1 4.49Å; I36-I72 HydrophobicContact CD1-CD1 3.8Å; I36-I72 HydrophobicContact CD1-CG1 3.48Å; I36-I72 VanDerWaalsContact CD1-CG1 3.48Å; I36-I72 HydrophobicContact CG1-CD1 3.81Å; I36-I72 HydrophobicContact CG1-CG1 4.04Å; I36-A79 HydrophobicContact CD1-CB 3.26Å; I36-L93 HydrophobicContact CD1-CD1 3.81Å; I36-L93 HydrophobicContact CD1-CD2 3.37Å; I36-L93 HydrophobicContact CD1-CG 4.22Å; I36-L93 HydrophobicContact CG1-CD2 4.36Å
37T98.8Very high93.6Very high0 Ų032.7 Ų32.70%018%0.183CC..EExtended strand (participates in β ladder)trans-123.1142.7176530000110.7H15 I19 T21 A22 I35 V44 K45 W47 I298H15-T37 PolarHBondContact NE2-OG1 2.84Å; I19-T37 HydrophobicContact CG2-CG2 4.19Å; T21-T37 WeakPolarHBondContact O-CA 3.28Å; A22-T37 HydrophobicContact CB-CG2 4.06Å; I35-T37 HydrophobicContact CG2-CG2 4.33Å; T37-V44 CarbonylContact O-C 3.56Å; T37-V44 VanDerWaalsContact O-CA 3.29Å; T37-V44 WeakPolarHBondContact O-CA 3.5Å; T37-K45 PolarHBondContact N-O 2.89Å; T37-K45 PolarHBondContact O-N 2.85Å; T37-W47 PolarHBondContact OG1-NE1 2.85Å; T37-I298 HydrophobicContact CG2-CD1 3.65Å; T37-I298 HydrophobicContact CG2-CG1 4.21Å
38G98.8Very high94.1Very high0 Ų033.9 Ų33.90%019%0.187CC..EExtended strand (participates in β ladder)trans-119.2135.3170.800000109.9W20 T21W20-G38 PolarHBondContact N-O 2.9Å; W20-G38 VanDerWaalsContact N-O 3.09Å; T21-G38 PolarHBondContact N-O 3.27Å; T21-G38 PolarHBondContact O-N 2.83Å
39S98.8Very high94.7Very high0 Ų028.2 Ų28.20%016%0.159CC..EExtended strand (participates in β ladder)trans-130.5164.9-175169.20000112.1H15 D17 A18 D41 D42 L43 V67H15-S39 VanDerWaalsContact CG-CB 3.44Å; H15-S39 WeakPolarHBondContact ND1-CB 3.46Å; D17-S39 VanDerWaalsContact C-OG 3.29Å; D17-S39 PolarHBondContact O-OG 3.4Å; A18-S39 VanDerWaalsContact O-CA 3.3Å; A18-S39 WeakPolarHBondContact O-CA 3.26Å; A18-S39 WeakPolarHBondContact O-CB 3.45Å; A18-S39 PolarHBondContact O-OG 2.71Å; S39-D41 WeakPolarHBondContact CB-OD1 3.41Å; S39-D41 PolarHBondContact O-N 2.78Å; S39-D41 PolarHBondContact OG-N 2.81Å; S39-D41 PolarHBondContact OG-OD1 3.5Å; S39-D42 PolarHBondContact O-N 2.97Å; S39-L43 PolarHBondContact N-O 3.24Å; S39-V67 PolarHBondContact O-N 3.16Å
40L98.4Very high95.5Very high49 Ų4924.2 Ų24.226%0.25714%0.138SC..THydrogen-bonded Turntrans-67.3-8.2170-69.2-172.9000114.1D17 A18 W20 D42D17-L40 HydrophobicContact CB-CB 4Å; A18-L40 HydrophobicContact CB-CD1 4.15Å; A18-L40 HydrophobicContact CB-CG 4.47Å; A18-L40 PolarHBondContact O-N 2.81Å; W20-L40 HydrophobicContact CD2-CD1 4.44Å; W20-L40 HydrophobicContact CD2-CD2 3.73Å; W20-L40 HydrophobicContact CD2-CG 4.01Å; W20-L40 HydrophobicContact CE3-CD2 3.82Å; W20-L40 HydrophobicContact CG-CD2 4.46Å; W20-L40 HydrophobicContact CG-CG 4.35Å; W20-L40 HydrophobicContact CH2-CD1 4.46Å; W20-L40 HydrophobicContact CH2-CD2 3.76Å; W20-L40 HydrophobicContact CZ2-CD1 3.63Å; W20-L40 HydrophobicContact CZ2-CD2 3.67Å; W20-L40 HydrophobicContact CZ2-CG 4Å; W20-L40 HydrophobicContact CZ3-CD2 3.83Å; L40-D42 PolarHBondContact O-N 2.83Å
41D98.2Very high95.9Very high28 Ų2826.3 Ų26.315%0.1515%0.149CC..THydrogen-bonded Turntrans-77.613.8170.9686000113.9H15 D16 D17 S39 L43H15-D41 VanDerWaalsContact CB-OD2 3.26Å; H15-D41 WeakPolarHBondContact CB-OD2 3.3Å; H15-D41 IonicContact CE1-OD1 3.89Å; H15-D41 IonicContact CG-OD2 3.69Å; H15-D41 IonicContact ND1-OD1 2.73Å; H15-D41 PolarHBondContact ND1-OD1 3.29Å; H15-D41 VanDerWaalsContact ND1-OD1 3.09Å; H15-D41 IonicContact ND1-OD2 3.86Å; H15-D41 PolarHBondContact ND1-OD2 3.25Å; D16-D41 HydrophobicContact CB-CB 4.14Å; D16-D41 PolarHBondContact N-OD2 2.83Å; D17-D41 HydrophobicContact CB-CB 4.01Å; S39-D41 WeakPolarHBondContact CB-OD1 3.41Å; S39-D41 PolarHBondContact O-N 2.78Å; S39-D41 PolarHBondContact OG-N 2.81Å; S39-D41 PolarHBondContact OG-OD1 3.5Å; D41-L43 PolarHBondContact O-N 3.25Å; D41-L43 VanDerWaalsContact O-N 3.17Å; D41-L43 VanDerWaalsContact OD1-CB 3.25Å; D41-L43 WeakPolarHBondContact OD1-CB 3.37Å; D41-L43 PolarHBondContact OD1-N 2.81Å
42D98.4Very high96.2Very high57 Ų5730.7 Ų30.731%0.30516%0.16SC..SBendtrans66.51.8-177-49.4-28.3000114.8S39 L40 L65 G66S39-D42 PolarHBondContact O-N 2.97Å; L40-D42 PolarHBondContact O-N 2.83Å; D42-L65 WeakPolarHBondContact OD1-CA 3.11Å; D42-G66 PolarHBondContact OD1-N 2.79Å
43L98.4Very high96.5Very high33 Ų3335.3 Ų35.317%0.17318%0.177CC..  trans-96.8144.6-175.6-55.7176.9000112.5S39 D41 T59 E61S39-L43 PolarHBondContact N-O 3.24Å; D41-L43 PolarHBondContact O-N 3.25Å; D41-L43 VanDerWaalsContact O-N 3.17Å; D41-L43 VanDerWaalsContact OD1-CB 3.25Å; D41-L43 WeakPolarHBondContact OD1-CB 3.37Å; D41-L43 PolarHBondContact OD1-N 2.81Å; L43-T59 HydrophobicContact CD1-CG2 3.97Å; L43-T59 HydrophobicContact CD2-CG2 4.06Å; L43-T59 HydrophobicContact CG-CG2 4.44Å; L43-E61 HydrophobicContact CD2-CG 3.74Å
44V98.8Very high96.7Very high1 Ų134.4 Ų34.41%0.00617%0.172CC..EExtended strand (participates in β ladder)trans-104.8123.3158.9179.40000107.8I36 T37 L60 V67 V70I36-V44 HydrophobicContact CG2-CG1 3.38Å; T37-V44 CarbonylContact O-C 3.56Å; T37-V44 VanDerWaalsContact O-CA 3.29Å; T37-V44 WeakPolarHBondContact O-CA 3.5Å; V44-L60 HydrophobicContact CB-CB 4.08Å; V44-L60 HydrophobicContact CB-CD1 4.38Å; V44-L60 HydrophobicContact CG1-CD1 4Å; V44-L60 PolarHBondContact N-O 3.09Å; V44-L60 WeakPolarHBondContact O-CA 3.47Å; V44-L60 WeakPolarHBondContact O-CB 3.46Å; V44-L60 PolarHBondContact O-N 2.81Å; V44-V67 HydrophobicContact CG2-CG1 4.05Å; V44-V67 HydrophobicContact CG2-CG2 3.83Å; V44-V70 HydrophobicContact CG1-CG1 4.29Å; V44-V70 HydrophobicContact CG2-CG1 4.28Å
45K98.8Very high96.7Very high25 Ų2539.3 Ų39.311%0.10920%0.195CC..EExtended strand (participates in β ladder)trans-109.1135.8175.9-71.5-177.9-173.3178.20110.4A14 I36 T37 W47 L56 W58A14-K45 WeakPolarHBondContact O-CD 3.44Å; A14-K45 PolarHBondContact O-NZ 2.93Å; I36-K45 WeakPolarHBondContact CA-O 3.45Å; T37-K45 PolarHBondContact N-O 2.89Å; T37-K45 PolarHBondContact O-N 2.85Å; K45-W47 HydrophobicContact CB-CZ2 3.85Å; K45-W47 HydrophobicContact CD-CH2 4.14Å; K45-W47 HydrophobicContact CD-CZ2 3.57Å; K45-W47 HydrophobicContact CG-CZ2 4.34Å; K45-L56 HydrophobicContact CB-CD1 3.79Å; K45-L56 HydrophobicContact CD-CD1 3.98Å; K45-L56 HydrophobicContact CG-CD1 3.98Å; K45-W58 WeakPolarHBondContact CA-O 3.3Å
46V98.4Very high96.7Very high0 Ų043.4 Ų43.40%022%0.216CC..EExtended strand (participates in β ladder)trans-107.1124.4175.8-174.40000108T34 I36 Q57 W58 L60 L93T34-V46 HydrophobicContact CG2-CG1 3.5Å; I36-V46 HydrophobicContact CD1-CG2 4.44Å; I36-V46 HydrophobicContact CG1-CG1 4.29Å; I36-V46 HydrophobicContact CG1-CG2 4.24Å; V46-Q57 WeakPolarHBondContact O-CA 3.45Å; V46-Q57 WeakPolarHBondContact O-CB 3.45Å; V46-Q57 PolarHBondContact O-N 3.49Å; V46-W58 HydrophobicContact CB-CB 3.92Å; V46-W58 HydrophobicContact CB-CG 4.33Å; V46-W58 HydrophobicContact CG2-CB 4.05Å; V46-W58 PolarHBondContact N-O 2.93Å; V46-W58 PolarHBondContact O-N 2.87Å; V46-W58 VanDerWaalsContact O-N 3.09Å; V46-L60 HydrophobicContact CG2-CD1 3.59Å; V46-L60 HydrophobicContact CG2-CG 4.05Å; V46-L93 HydrophobicContact CG1-CD2 4.27Å; V46-L93 HydrophobicContact CG2-CD2 3.9Å
47W98.1Very high96.6Very high11 Ų1146.8 Ų46.84%0.04223%0.232CC..EExtended strand (participates in β ladder)trans-118.6139.4-176.3-47.784.2000110.2Q11 A14 T34 I35 T37 K45 L54 E55 L56 I298Q11-W47 HydrophobicContact CG-CH2 4.31Å; Q11-W47 HydrophobicContact CG-CZ3 4.22Å; A14-W47 HydrophobicContact CB-CH2 4.02Å; A14-W47 HydrophobicContact CB-CZ2 3.91Å; A14-W47 WeakPolarHBondContact O-CZ2 3.46Å; T34-W47 WeakPolarHBondContact CA-O 3.42Å; I35-W47 HydrophobicContact CB-CB 4.25Å; I35-W47 PolarHBondContact N-O 3.03Å; I35-W47 PolarHBondContact O-N 2.57Å; T37-W47 PolarHBondContact OG1-NE1 2.85Å; K45-W47 HydrophobicContact CB-CZ2 3.85Å; K45-W47 HydrophobicContact CD-CH2 4.14Å; K45-W47 HydrophobicContact CD-CZ2 3.57Å; K45-W47 HydrophobicContact CG-CZ2 4.34Å; W47-L54 HydrophobicContact CB-CD1 3.51Å; W47-L54 HydrophobicContact CB-CD2 4.35Å; W47-L54 HydrophobicContact CB-CG 3.81Å; W47-L54 HydrophobicContact CD2-CD2 4.24Å; W47-L54 HydrophobicContact CD2-CG 4.3Å; W47-L54 HydrophobicContact CE3-CD2 4.2Å; W47-L54 HydrophobicContact CE3-CG 4.07Å; W47-L54 HydrophobicContact CG-CD1 4.32Å; W47-L54 HydrophobicContact CG-CD2 4.31Å; W47-L54 HydrophobicContact CG-CG 4.23Å; W47-E55 CarbonylContact C-O 3.55Å; W47-E55 VanDerWaalsContact CA-O 3.25Å; W47-E55 WeakPolarHBondContact CA-O 3.22Å; W47-L56 HydrophobicContact CD2-CD1 4.05Å; W47-L56 HydrophobicContact CE3-CB 3.85Å; W47-L56 HydrophobicContact CE3-CD1 4.01Å; W47-L56 HydrophobicContact CH2-CB 4.47Å; W47-L56 HydrophobicContact CH2-CD1 4.08Å; W47-L56 HydrophobicContact CZ2-CD1 4.12Å; W47-L56 HydrophobicContact CZ3-CB 3.74Å; W47-L56 HydrophobicContact CZ3-CD1 4.03Å; W47-L56 HydrophobicContact CZ3-CG 4.4Å; W47-I298 HydrophobicContact CD2-CD1 4.26Å; W47-I298 HydrophobicContact CZ2-CD1 3.95Å
48K96.3Very high96.6Very high37 Ų3750.8 Ų50.816%0.16125%0.247CC..EExtended strand (participates in β ladder)trans-93126.4171.1-153.376.3-149.7164.60109.9S32 E33 T34 L54 E55S32-K48 WeakPolarHBondContact OG-CE 3.49Å; S32-K48 PolarHBondContact OG-NZ 2.87Å; E33-K48 WeakPolarHBondContact O-CE 3.35Å; T34-K48 PolarHBondContact OG1-NZ 2.67Å; K48-L54 WeakPolarHBondContact O-CA 3.36Å; K48-E55 PolarHBondContact N-O 2.56Å; K48-E55 PolarHBondContact O-N 2.78Å
49W95.5Very high96.5Very high17 Ų1753.7 Ų53.76%0.06427%0.265CS..EExtended strand (participates in β ladder)trans-100.8112168.8178.4-99.6000109.6L8 F9 W24 E33 E52 K53 L54 I300L8-W49 HydrophobicContact CD2-CH2 3.82Å; L8-W49 HydrophobicContact CD2-CZ2 3.6Å; L8-W49 HydrophobicContact CG-CH2 4.25Å; L8-W49 HydrophobicContact CG-CZ2 4.5Å; F9-W49 HydrophobicContact CB-CH2 3.89Å; F9-W49 HydrophobicContact CB-CZ3 3.86Å; F9-W49 HydrophobicContact CD1-CZ3 4.26Å; F9-W49 HydrophobicContact CG-CH2 4.46Å; F9-W49 HydrophobicContact CG-CZ3 4.02Å; W24-W49 HydrophobicContact CH2-CD2 4.44Å; W24-W49 HydrophobicContact CH2-CG 4.33Å; W24-W49 HydrophobicContact CZ2-CB 4.03Å; W24-W49 AromaticContact CZ2-CD1 3.64Å; W24-W49 HydrophobicContact CZ2-CD2 4.23Å; W24-W49 AromaticContact CZ2-CG 3.67Å; W24-W49 HydrophobicContact CZ2-CG 3.67Å; E33-W49 HydrophobicContact CB-CB 4.1Å; E33-W49 PolarHBondContact O-N 3.47Å; E33-W49 VanDerWaalsContact OE2-CD1 3.27Å; W49-E52 VanDerWaalsContact CH2-C 3.45Å; W49-E52 HydrophobicContact CH2-CB 4.41Å; W49-E52 HydrophobicContact CZ2-CB 4.46Å; W49-K53 WeakPolarHBondContact CA-O 3.49Å; W49-K53 VanDerWaalsContact CE3-C 3.49Å; W49-K53 VanDerWaalsContact CE3-O 3.23Å; W49-L54 HydrophobicContact CB-CD1 4.33Å; W49-L54 HydrophobicContact CE3-CB 4.15Å; W49-L54 HydrophobicContact CE3-CD1 4.16Å; W49-L54 HydrophobicContact CZ3-CB 4.41Å; W49-I300 HydrophobicContact CE3-CG1 4.1Å; W49-I300 HydrophobicContact CH2-CB 4.14Å; W49-I300 HydrophobicContact CH2-CG1 4.24Å; W49-I300 HydrophobicContact CH2-CG2 3.84Å; W49-I300 HydrophobicContact CZ2-CG2 3.96Å; W49-I300 HydrophobicContact CZ3-CB 4.19Å; W49-I300 HydrophobicContact CZ3-CG1 3.77Å; W49-I300 HydrophobicContact CZ3-CG2 4.21Å
50S93.1Very high96.5Very high47 Ų4753.8 Ų53.833%0.32927%0.266SS..EExtended strand (participates in β ladder)trans-155.7148.9177.651.70000110.2E52 K53S50-E52 PolarHBondContact O-N 3.18Å; S50-E52 VanDerWaalsContact O-N 3.13Å; S50-K53 PolarHBondContact N-O 2.98Å; S50-K53 VanDerWaalsContact N-O 3.11Å; S50-K53 PolarHBondContact O-N 3.22Å; S50-K53 VanDerWaalsContact O-O 3.12Å
51D88.8Confident96.5Very high153 Ų15358.3 Ų58.382%0.81829%0.285SS*.THydrogen-bonded Turntrans50.240.6177.3-57.8-31.7000113.7K53D51-K53 PolarHBondContact O-N 3.06Å
52E89.4Confident96.4Very high128 Ų12858.6 Ų58.660%0.59830%0.295SS*.THydrogen-bonded Turntrans57.824.2-178-56.2-176166.700114.6L8 W49 S50L8-E52 HydrophobicContact CD2-CG 4.35Å; W49-E52 VanDerWaalsContact CH2-C 3.45Å; W49-E52 HydrophobicContact CH2-CB 4.41Å; W49-E52 HydrophobicContact CZ2-CB 4.46Å; S50-E52 PolarHBondContact O-N 3.18Å; S50-E52 VanDerWaalsContact O-N 3.13Å
53K93.3Very high96.3Very high120 Ų12056.5 Ų56.552%0.52228%0.284SS..EExtended strand (participates in β ladder)trans-124.8149.8177.1-69.4177.4-177.9177.20111.2W49 S50 D51W49-K53 WeakPolarHBondContact CA-O 3.49Å; W49-K53 VanDerWaalsContact CE3-C 3.49Å; W49-K53 VanDerWaalsContact CE3-O 3.23Å; S50-K53 PolarHBondContact N-O 2.98Å; S50-K53 VanDerWaalsContact N-O 3.11Å; S50-K53 PolarHBondContact O-N 3.22Å; S50-K53 VanDerWaalsContact O-O 3.12Å; D51-K53 PolarHBondContact O-N 3.06Å
54L96.4Very high96.2Very high9 Ų961.9 Ų61.95%0.04731%0.308CS..EExtended strand (participates in β ladder)trans-106.1115.1171.2-165.166.8000109F9 Q11 I35 W47 K48 W49 I298F9-L54 HydrophobicContact CD1-CB 3.93Å; F9-L54 HydrophobicContact CE1-CB 3.46Å; F9-L54 VanDerWaalsContact CE1-CB 3.46Å; F9-L54 HydrophobicContact CZ-CB 4.09Å; Q11-L54 HydrophobicContact CB-CD2 4.23Å; I35-L54 HydrophobicContact CB-CD1 4.44Å; I35-L54 HydrophobicContact CD1-CD1 3.79Å; I35-L54 HydrophobicContact CG1-CD1 4.38Å; W47-L54 HydrophobicContact CB-CD1 3.51Å; W47-L54 HydrophobicContact CB-CD2 4.35Å; W47-L54 HydrophobicContact CB-CG 3.81Å; W47-L54 HydrophobicContact CD2-CD2 4.24Å; W47-L54 HydrophobicContact CD2-CG 4.3Å; W47-L54 HydrophobicContact CE3-CD2 4.2Å; W47-L54 HydrophobicContact CE3-CG 4.07Å; W47-L54 HydrophobicContact CG-CD1 4.32Å; W47-L54 HydrophobicContact CG-CD2 4.31Å; W47-L54 HydrophobicContact CG-CG 4.23Å; K48-L54 WeakPolarHBondContact O-CA 3.36Å; W49-L54 HydrophobicContact CB-CD1 4.33Å; W49-L54 HydrophobicContact CE3-CB 4.15Å; W49-L54 HydrophobicContact CE3-CD1 4.16Å; W49-L54 HydrophobicContact CZ3-CB 4.41Å; L54-I298 HydrophobicContact CD2-CB 4.17Å; L54-I298 HydrophobicContact CD2-CD1 3.95Å; L54-I298 HydrophobicContact CD2-CG2 3.88Å
55E96.9Very high96.1Very high111 Ų11165.9 Ų65.952%0.51933%0.329SS..EExtended strand (participates in β ladder)trans-114.2131.7-179.1-64.5-171.9170.700110.5W47 K48 Q57W47-E55 CarbonylContact C-O 3.55Å; W47-E55 VanDerWaalsContact CA-O 3.25Å; W47-E55 WeakPolarHBondContact CA-O 3.22Å; K48-E55 PolarHBondContact N-O 2.56Å; K48-E55 PolarHBondContact O-N 2.78Å; E55-Q57 PolarHBondContact O-N 3.33Å
56L97.9Very high96Very high85 Ų8565 Ų6545%0.44533%0.327SS..EExtended strand (participates in β ladder)trans-69.7117.2176-177.964.2000109.6K45 W47 W58K45-L56 HydrophobicContact CB-CD1 3.79Å; K45-L56 HydrophobicContact CD-CD1 3.98Å; K45-L56 HydrophobicContact CG-CD1 3.98Å; W47-L56 HydrophobicContact CD2-CD1 4.05Å; W47-L56 HydrophobicContact CE3-CB 3.85Å; W47-L56 HydrophobicContact CE3-CD1 4.01Å; W47-L56 HydrophobicContact CH2-CB 4.47Å; W47-L56 HydrophobicContact CH2-CD1 4.08Å; W47-L56 HydrophobicContact CZ2-CD1 4.12Å; W47-L56 HydrophobicContact CZ3-CB 3.74Å; W47-L56 HydrophobicContact CZ3-CD1 4.03Å; W47-L56 HydrophobicContact CZ3-CG 4.4Å; L56-W58 WeakPolarHBondContact CD1-O 3.46Å
57Q96.9Very high96.1Very high71 Ų7165 Ų6533%0.33233%0.327SS..EExtended strand (participates in β ladder)trans-94.2-48.6178.4-169.1-177.7-1100111.2V46 E55V46-Q57 WeakPolarHBondContact O-CA 3.45Å; V46-Q57 WeakPolarHBondContact O-CB 3.45Å; V46-Q57 PolarHBondContact O-N 3.49Å; E55-Q57 PolarHBondContact O-N 3.33Å
58W98.3Very high96Very high85 Ų8565.1 Ų65.132%0.32233%0.329SS..EExtended strand (participates in β ladder)trans-137.7145.1-177.9-52118000112.1K45 V46 L56 L60 L93 E94K45-W58 WeakPolarHBondContact CA-O 3.3Å; V46-W58 HydrophobicContact CB-CB 3.92Å; V46-W58 HydrophobicContact CB-CG 4.33Å; V46-W58 HydrophobicContact CG2-CB 4.05Å; V46-W58 PolarHBondContact N-O 2.93Å; V46-W58 PolarHBondContact O-N 2.87Å; V46-W58 VanDerWaalsContact O-N 3.09Å; L56-W58 WeakPolarHBondContact CD1-O 3.46Å; W58-L60 HydrophobicContact CB-CD2 3.81Å; W58-L60 HydrophobicContact CB-CG 4.3Å; W58-L93 PolarHBondContact NE1-O 2.75Å; W58-E94 WeakPolarHBondContact CZ2-O 3.29Å
59T98.4Very high96.1Very high60 Ų6063.8 Ų63.837%0.36832%0.324SS..EExtended strand (participates in β ladder)trans-112.1112.8162.3-59.20000107.2L43 E61L43-T59 HydrophobicContact CD1-CG2 3.97Å; L43-T59 HydrophobicContact CD2-CG2 4.06Å; L43-T59 HydrophobicContact CG-CG2 4.44Å; T59-E61 HydrophobicContact CG2-CG 4.4Å
60L98.1Very high96.3Very high3 Ų363.3 Ų63.32%0.01632%0.323CS..EExtended strand (participates in β ladder)trans-100.3107.1-174.3-51.9178.2000108.6V44 V46 W58 W91 G96V44-L60 HydrophobicContact CB-CB 4.08Å; V44-L60 HydrophobicContact CB-CD1 4.38Å; V44-L60 HydrophobicContact CG1-CD1 4Å; V44-L60 PolarHBondContact N-O 3.09Å; V44-L60 WeakPolarHBondContact O-CA 3.47Å; V44-L60 WeakPolarHBondContact O-CB 3.46Å; V44-L60 PolarHBondContact O-N 2.81Å; V46-L60 HydrophobicContact CG2-CD1 3.59Å; V46-L60 HydrophobicContact CG2-CG 4.05Å; W58-L60 HydrophobicContact CB-CD2 3.81Å; W58-L60 HydrophobicContact CB-CG 4.3Å; L60-W91 HydrophobicContact CB-CD2 4.1Å; L60-W91 HydrophobicContact CB-CE3 3.79Å; L60-W91 HydrophobicContact CB-CH2 4.15Å; L60-W91 HydrophobicContact CB-CZ2 4.43Å; L60-W91 HydrophobicContact CB-CZ3 3.82Å; L60-W91 HydrophobicContact CD1-CB 3.74Å; L60-W91 HydrophobicContact CD1-CD2 3.76Å; L60-W91 HydrophobicContact CD1-CE3 3.99Å; L60-W91 HydrophobicContact CD1-CG 3.65Å; L60-W91 HydrophobicContact CD2-CE3 4.24Å; L60-W91 HydrophobicContact CG-CD2 4.45Å; L60-W91 HydrophobicContact CG-CE3 4.24Å; L60-G96 WeakPolarHBondContact CD2-O 3.33Å
61E97.7Very high96.6Very high143 Ų14363.2 Ų63.267%0.66832%0.319SS*.  trans-96.6147.3-179-65.6176.2-162.900111L43 T59 W91L43-E61 HydrophobicContact CD2-CG 3.74Å; T59-E61 HydrophobicContact CG2-CG 4.4Å; E61-W91 WeakPolarHBondContact O-CH2 3.3Å
62G95.9Very high97Very high35 Ų3556.5 Ų56.536%0.36128%0.283SS..  trans153.9-22.8168.600000115.4R89G62-R89 PolarHBondContact O-NE 3.06Å; G62-R89 PolarHBondContact O-NH2 2.74Å
63H97.6Very high97.3Very high13 Ų1350.6 Ų50.66%0.0626%0.256CS..  trans-65.3149.8170.6-78-72.6000111V67 S81 S83 D85 R89H63-V67 HydrophobicContact CB-CG2 4.42Å; H63-S81 PolarHBondContact NE2-OG 3.21Å; H63-S83 VanDerWaalsContact CE1-CB 3.48Å; H63-S83 WeakPolarHBondContact CE1-CB 3.48Å; H63-S83 WeakPolarHBondContact ND1-CB 3.32Å; H63-D85 WeakPolarHBondContact CA-OD2 3.32Å; H63-D85 IonicContact CG-OD2 2.81Å; H63-D85 IonicContact ND1-OD1 3.66Å; H63-D85 PolarHBondContact ND1-OD1 3.17Å; H63-D85 IonicContact ND1-OD2 3.35Å; H63-D85 PolarHBondContact ND1-OD2 2.86Å; H63-R89 PolarHBondContact CE1-NH1 2.97Å; H63-R89 PolarHBondContact ND1-NH1 2.88Å
64Q95.9Very high97.1Very high145 Ų14549.7 Ų49.768%0.67825%0.253SS*.SBendtrans-105.6-7.1-179.2-62.9179.4-4.600113.2D85Q64-D85 HydrophobicContact CB-CB 4.07Å; Q64-D85 PolarHBondContact N-OD2 2.86Å
65L97Very high96.7Very high85 Ų8553.7 Ų53.745%0.44527%0.272SS..SBendtrans-146.8166.5176.5-66.3176.8000108.6D42 S83 L84 D85D42-L65 WeakPolarHBondContact OD1-CA 3.11Å; L65-S83 VanDerWaalsContact C-OG 3.25Å; L65-S83 PolarHBondContact O-OG 2.94Å; L65-L84 HydrophobicContact CB-CB 3.88Å; L65-L84 HydrophobicContact CD1-CB 3.86Å; L65-D85 HydrophobicContact CB-CB 4.21Å; L65-D85 HydrophobicContact CD1-CB 4.47Å; L65-D85 HydrophobicContact CG-CB 4.34Å
66G97.1Very high96.3Very high7 Ų748.7 Ų48.77%0.07225%0.25CC..  trans-49.6138.8-176.800000114.3D42 V68 S83 L84D42-G66 PolarHBondContact OD1-N 2.79Å; G66-V68 PolarHBondContact O-N 3.24Å; G66-S83 WeakPolarHBondContact O-CA 3.48Å; G66-S83 WeakPolarHBondContact O-CB 3.44Å; G66-S83 PolarHBondContact O-OG 3.12Å; G66-S83 VanDerWaalsContact O-OG 3.07Å; G66-L84 PolarHBondContact O-N 3.18Å
67V98.5Very high96Very high0 Ų046.8 Ų46.80%025%0.246CC..EExtended strand (participates in β ladder)trans-77120.4179.5-176.80000109.1T21 S39 V44 H63 V70 S82T21-V67 HydrophobicContact CG2-CG1 4.36Å; S39-V67 PolarHBondContact O-N 3.16Å; V44-V67 HydrophobicContact CG2-CG1 4.05Å; V44-V67 HydrophobicContact CG2-CG2 3.83Å; H63-V67 HydrophobicContact CB-CG2 4.42Å; V67-V70 HydrophobicContact CG1-CG1 3.77Å; V67-S82 CarbonylContact C-O 3.56Å; V67-S82 WeakPolarHBondContact CA-O 3.24Å; V67-S82 WeakPolarHBondContact CG1-O 3.02Å
68V97.9Very high96Very high14 Ų1444.9 Ų44.99%0.08524%0.238CC..EExtended strand (participates in β ladder)trans-91.9-29.5-175.9-58.30000113.3W20 G66 S82 L84 W110W20-V68 HydrophobicContact CE3-CB 4.44Å; W20-V68 HydrophobicContact CE3-CG1 4.09Å; W20-V68 HydrophobicContact CZ3-CG1 3.96Å; G66-V68 PolarHBondContact O-N 3.24Å; V68-S82 WeakPolarHBondContact CG2-O 3.46Å; V68-S82 PolarHBondContact N-O 2.67Å; V68-L84 HydrophobicContact CG1-CD2 3.59Å; V68-L84 HydrophobicContact CG1-CG 3.65Å; V68-W110 WeakPolarHBondContact CG2-O 3.25Å
69S98.4Very high95.9Very high8 Ų840.9 Ų40.96%0.05622%0.223CC..EExtended strand (participates in β ladder)trans-156.6137.6-178.8168.40000111S81 S82 V112S69-S81 CarbonylContact O-C 3.47Å; S69-S81 VanDerWaalsContact O-CA 3.3Å; S69-S81 WeakPolarHBondContact O-CA 3.35Å; S69-S82 WeakPolarHBondContact CB-OG 3.4Å; S69-S82 PolarHBondContact N-O 2.92Å; S69-S82 PolarHBondContact O-N 3.23Å; S69-S82 PolarHBondContact O-OG 3Å; S69-V112 WeakPolarHBondContact OG-CG2 3.42Å; S69-V112 PolarHBondContact OG-N 3.12Å; S69-V112 PolarHBondContact OG-O 3.06Å
70V98.7Very high95.9Very high8 Ų838.1 Ų38.15%0.04821%0.206CC..EExtended strand (participates in β ladder)trans-121.9150.3168.5-58.10000109.4T21 A23 I36 V44 V67 A80T21-V70 HydrophobicContact CG2-CB 4.18Å; T21-V70 HydrophobicContact CG2-CG1 3.82Å; T21-V70 HydrophobicContact CG2-CG2 3.81Å; T21-V70 PolarHBondContact OG1-N 2.97Å; T21-V70 VanDerWaalsContact OG1-N 3.16Å; A23-V70 HydrophobicContact CB-CG2 4.1Å; I36-V70 HydrophobicContact CB-CG2 4.47Å; I36-V70 HydrophobicContact CG2-CB 4.17Å; I36-V70 HydrophobicContact CG2-CG1 4.29Å; I36-V70 HydrophobicContact CG2-CG2 4.16Å; V44-V70 HydrophobicContact CG1-CG1 4.29Å; V44-V70 HydrophobicContact CG2-CG1 4.28Å; V67-V70 HydrophobicContact CG1-CG1 3.77Å; V70-A80 CarbonylContact C-O 3.55Å; V70-A80 VanDerWaalsContact CA-O 3.26Å; V70-A80 WeakPolarHBondContact CA-O 3.46Å
71D98.5Very high96Very high44 Ų4438 Ų3824%0.23521%0.205CC..EExtended strand (participates in β ladder)trans-147.6156.3170.5-165.120.6000110.4A79 A80 V112 A113 F114D71-A79 VanDerWaalsContact O-CA 3.3Å; D71-A79 WeakPolarHBondContact O-CA 3.49Å; D71-A79 WeakPolarHBondContact O-CB 2.85Å; D71-A80 PolarHBondContact N-O 2.87Å; D71-A80 PolarHBondContact O-N 3.3Å; D71-V112 HydrophobicContact CB-CG2 4.44Å; D71-A113 WeakPolarHBondContact OD2-CA 3.36Å; D71-F114 HydrophobicContact CB-CD2 4.04Å; D71-F114 WeakPolarHBondContact O-CE2 3.46Å; D71-F114 PolarHBondContact OD2-N 3.36Å
72I97.6Very high96Very high12 Ų1231.2 Ų31.26%0.06217%0.174CC..EExtended strand (participates in β ladder)trans-113.5133.8179.8-63.3164.6000108.3A23 I36 A79 L93A23-I72 HydrophobicContact CB-CD1 3.78Å; A23-I72 HydrophobicContact CB-CG1 3.81Å; I36-I72 HydrophobicContact CB-CD1 4.31Å; I36-I72 HydrophobicContact CB-CG1 4.49Å; I36-I72 HydrophobicContact CD1-CD1 3.8Å; I36-I72 HydrophobicContact CD1-CG1 3.48Å; I36-I72 VanDerWaalsContact CD1-CG1 3.48Å; I36-I72 HydrophobicContact CG1-CD1 3.81Å; I36-I72 HydrophobicContact CG1-CG1 4.04Å; I72-A79 HydrophobicContact CG1-CB 4.48Å; I72-L93 HydrophobicContact CG2-CD1 4.17Å
73S96.2Very high96.1Very high5 Ų529.8 Ų29.84%0.03516%0.158CC..  trans-56.6151.1171.956.30000111.6H75 G76 I78S73-H75 PolarHBondContact O-N 2.81Å; S73-H75 VanDerWaalsContact O-N 3.11Å; S73-G76 WeakPolarHBondContact O-CA 3.33Å; S73-G76 PolarHBondContact O-N 3.11Å; S73-I78 VanDerWaalsContact CB-CG1 3.47Å; S73-I78 WeakPolarHBondContact CB-O 3.47Å; S73-I78 PolarHBondContact N-O 2.91Å; S73-I78 VanDerWaalsContact OG-CG1 3.22Å; S73-I78 WeakPolarHBondContact OG-CG1 3.35Å; S73-I78 PolarHBondContact OG-N 2.98Å; S73-I78 VanDerWaalsContact OG-N 3.15Å; S73-I78 PolarHBondContact OG-O 2.68Å
74H90.1Very high95.8Very high101 Ų10132.9 Ų32.947%0.46818%0.175SC..THydrogen-bonded Turntrans-60.3-29.5-175.7-74.368.8000113G76 S115 P116 S118H74-G76 VanDerWaalsContact C-N 3.31Å; H74-S115 PolarHBondContact ND1-O 3.07Å; H74-P116 VanDerWaalsContact CE1-CA 3.48Å; H74-P116 WeakPolarHBondContact CE1-CA 3.36Å; H74-S118 PolarHBondContact N-OG 2.84Å
75H86.4Confident95.7Very high93 Ų9326.8 Ų26.843%0.43115%0.147SC..THydrogen-bonded Turntrans-78.3-12.1175-59.4-62.6000114.1E28 S73 A77E28-H75 PolarHBondContact N-O 3.15Å; E28-H75 IonicContact OE1-ND1 3.97Å; E28-H75 IonicContact OE2-CE1 3.74Å; E28-H75 IonicContact OE2-CG 3.76Å; E28-H75 IonicContact OE2-ND1 2.79Å; E28-H75 PolarHBondContact OE2-ND1 2.83Å; S73-H75 PolarHBondContact O-N 2.81Å; S73-H75 VanDerWaalsContact O-N 3.11Å; H75-A77 VanDerWaalsContact C-N 3.32Å; H75-A77 PolarHBondContact O-N 2.88Å
76G89.1Confident95.3Very high6 Ų623.5 Ų23.56%0.06213%0.132CC..SBendtrans75.411.2177.600000115.7S73 H74S73-G76 WeakPolarHBondContact O-CA 3.33Å; S73-G76 PolarHBondContact O-N 3.11Å; H74-G76 VanDerWaalsContact C-N 3.31Å
77A91.6Very high95.2Very high45 Ų4525.3 Ų25.337%0.37214%0.139SC..SBendtrans-89.8-36.9-177.600000113.2H75 L93H75-A77 VanDerWaalsContact C-N 3.32Å; H75-A77 PolarHBondContact O-N 2.88Å; A77-L93 WeakPolarHBondContact O-CB 3.24Å; A77-L93 PolarHBondContact O-N 2.85Å
78I95.9Very high95.1Very high31 Ų3125.3 Ų25.316%0.15914%0.139CC..EExtended strand (participates in β ladder)trans-120.7153.5-179.166.2172.3000111.4S73 W91 I99 F114 V135S73-I78 VanDerWaalsContact CB-CG1 3.47Å; S73-I78 WeakPolarHBondContact CB-O 3.47Å; S73-I78 PolarHBondContact N-O 2.91Å; S73-I78 VanDerWaalsContact OG-CG1 3.22Å; S73-I78 WeakPolarHBondContact OG-CG1 3.35Å; S73-I78 PolarHBondContact OG-N 2.98Å; S73-I78 VanDerWaalsContact OG-N 3.15Å; S73-I78 PolarHBondContact OG-O 2.68Å; I78-W91 VanDerWaalsContact CA-O 3.27Å; I78-W91 WeakPolarHBondContact CA-O 3.41Å; I78-I99 HydrophobicContact CB-CD1 4.25Å; I78-I99 HydrophobicContact CG2-CD1 3.57Å; I78-F114 HydrophobicContact CD1-CE1 3.81Å; I78-F114 HydrophobicContact CD1-CZ 4.01Å; I78-F114 HydrophobicContact CG1-CE1 4.23Å; I78-F114 HydrophobicContact CG1-CZ 4.04Å; I78-V135 HydrophobicContact CD1-CG1 3.56Å
79A97.9Very high95.1Very high1 Ų125.4 Ų25.41%0.00814%0.137CC..EExtended strand (participates in β ladder)trans-125.1156.5169.600000111.7I36 D71 I72 L90 W91 L93I36-A79 HydrophobicContact CD1-CB 3.26Å; D71-A79 VanDerWaalsContact O-CA 3.3Å; D71-A79 WeakPolarHBondContact O-CA 3.49Å; D71-A79 WeakPolarHBondContact O-CB 2.85Å; I72-A79 HydrophobicContact CG1-CB 4.48Å; A79-L90 WeakPolarHBondContact O-CA 3.41Å; A79-W91 PolarHBondContact N-O 2.73Å; A79-W91 PolarHBondContact O-N 3.36Å; A79-L93 HydrophobicContact CB-CD1 4.16Å; A79-L93 HydrophobicContact CB-CD2 3.75Å; A79-L93 HydrophobicContact CB-CG 4.17Å
80A98.4Very high95.1Very high1 Ų125.1 Ų25.11%0.00814%0.135CC..EExtended strand (participates in β ladder)trans-117.4143.3171.100000109.1V70 D71 R89 L90 V112 F114 I121V70-A80 CarbonylContact C-O 3.55Å; V70-A80 VanDerWaalsContact CA-O 3.26Å; V70-A80 WeakPolarHBondContact CA-O 3.46Å; D71-A80 PolarHBondContact N-O 2.87Å; D71-A80 PolarHBondContact O-N 3.3Å; A80-R89 CarbonylContact C-O 3.48Å; A80-R89 VanDerWaalsContact CA-O 3.3Å; A80-R89 WeakPolarHBondContact CA-O 3.37Å; A80-L90 HydrophobicContact CB-CD2 4Å; A80-V112 HydrophobicContact CB-CG2 4.3Å; A80-F114 HydrophobicContact CB-CD2 4.48Å; A80-F114 HydrophobicContact CB-CE2 3.55Å; A80-F114 HydrophobicContact CB-CZ 3.68Å; A80-I121 HydrophobicContact CB-CD1 3.72Å; A80-I121 HydrophobicContact CB-CG1 4.49Å
81S98.6Very high95.1Very high0 Ų024.9 Ų24.90%013%0.134CC..EExtended strand (participates in β ladder)trans-131.6149167.562.90000110.4H63 S69 I88 R89 W91H63-S81 PolarHBondContact NE2-OG 3.21Å; S69-S81 CarbonylContact O-C 3.47Å; S69-S81 VanDerWaalsContact O-CA 3.3Å; S69-S81 WeakPolarHBondContact O-CA 3.35Å; S81-I88 CarbonylContact O-C 3.55Å; S81-I88 VanDerWaalsContact O-CA 3.24Å; S81-I88 WeakPolarHBondContact O-CA 3.08Å; S81-R89 PolarHBondContact N-O 3.37Å; S81-R89 PolarHBondContact O-N 2.84Å; S81-W91 PolarHBondContact OG-NE1 2.81Å
82S98.1Very high95Very high1 Ų124.6 Ų24.61%0.00713%0.132CC..EExtended strand (participates in β ladder)trans-129.5151.1176.248.40000109.5V67 V68 S69 W110V67-S82 CarbonylContact C-O 3.56Å; V67-S82 WeakPolarHBondContact CA-O 3.24Å; V67-S82 WeakPolarHBondContact CG1-O 3.02Å; V68-S82 WeakPolarHBondContact CG2-O 3.46Å; V68-S82 PolarHBondContact N-O 2.67Å; S69-S82 WeakPolarHBondContact CB-OG 3.4Å; S69-S82 PolarHBondContact N-O 2.92Å; S69-S82 PolarHBondContact O-N 3.23Å; S69-S82 PolarHBondContact O-OG 3Å; S82-W110 VanDerWaalsContact CB-O 3.32Å; S82-W110 WeakPolarHBondContact CB-O 3.41Å; S82-W110 PolarHBondContact OG-O 2.71Å
83S97.3Very high94.9Very high5 Ų524.5 Ų24.54%0.03513%0.132CC..EExtended strand (participates in β ladder)trans-143.2164-174.7160.90000110.9H63 L65 G66 D85 A86 H87H63-S83 VanDerWaalsContact CE1-CB 3.48Å; H63-S83 WeakPolarHBondContact CE1-CB 3.48Å; H63-S83 WeakPolarHBondContact ND1-CB 3.32Å; L65-S83 VanDerWaalsContact C-OG 3.25Å; L65-S83 PolarHBondContact O-OG 2.94Å; G66-S83 WeakPolarHBondContact O-CA 3.48Å; G66-S83 WeakPolarHBondContact O-CB 3.44Å; G66-S83 PolarHBondContact O-OG 3.12Å; G66-S83 VanDerWaalsContact O-OG 3.07Å; S83-D85 VanDerWaalsContact CB-OD1 3.24Å; S83-D85 WeakPolarHBondContact CB-OD1 3.24Å; S83-D85 PolarHBondContact O-N 3.39Å; S83-D85 VanDerWaalsContact O-N 3.12Å; S83-D85 PolarHBondContact OG-N 3.43Å; S83-D85 PolarHBondContact OG-OD1 2.86Å; S83-A86 PolarHBondContact O-N 2.68Å; S83-A86 VanDerWaalsContact O-N 3.12Å; S83-H87 PolarHBondContact N-O 3.27Å
84L93.3Very high94.7Very high79 Ų7932 Ų3241%0.41417%0.166SC..THydrogen-bonded Turntrans-59.2-14.2169.3-58.4176.7000113L65 G66 V68 A86 W110L65-L84 HydrophobicContact CB-CB 3.88Å; L65-L84 HydrophobicContact CD1-CB 3.86Å; G66-L84 PolarHBondContact O-N 3.18Å; V68-L84 HydrophobicContact CG1-CD2 3.59Å; V68-L84 HydrophobicContact CG1-CG 3.65Å; L84-A86 PolarHBondContact O-N 3.04Å; L84-W110 HydrophobicContact CD2-CE3 4.31Å; L84-W110 HydrophobicContact CD2-CH2 3.94Å; L84-W110 HydrophobicContact CD2-CZ3 3.41Å; L84-W110 VanDerWaalsContact CD2-CZ3 3.41Å
85D92.4Very high95Very high16 Ų1629.4 Ų29.49%0.08616%0.159CC..THydrogen-bonded Turntrans-71.95.3172.374.9-0.7000113.8H63 Q64 L65 S83 H87 R89H63-D85 WeakPolarHBondContact CA-OD2 3.32Å; H63-D85 IonicContact CG-OD2 2.81Å; H63-D85 IonicContact ND1-OD1 3.66Å; H63-D85 PolarHBondContact ND1-OD1 3.17Å; H63-D85 IonicContact ND1-OD2 3.35Å; H63-D85 PolarHBondContact ND1-OD2 2.86Å; Q64-D85 HydrophobicContact CB-CB 4.07Å; Q64-D85 PolarHBondContact N-OD2 2.86Å; L65-D85 HydrophobicContact CB-CB 4.21Å; L65-D85 HydrophobicContact CD1-CB 4.47Å; L65-D85 HydrophobicContact CG-CB 4.34Å; S83-D85 VanDerWaalsContact CB-OD1 3.24Å; S83-D85 WeakPolarHBondContact CB-OD1 3.24Å; S83-D85 PolarHBondContact O-N 3.39Å; S83-D85 VanDerWaalsContact O-N 3.12Å; S83-D85 PolarHBondContact OG-N 3.43Å; S83-D85 PolarHBondContact OG-OD1 2.86Å; D85-H87 PolarHBondContact O-N 3.32Å; D85-H87 PolarHBondContact O-ND1 3.06Å; D85-H87 WeakPolarHBondContact OD1-CB 3.25Å; D85-H87 PolarHBondContact OD1-N 2.77Å; D85-H87 IonicContact OD1-ND1 3.99Å; D85-R89 IonicContact OD1-NH1 3.66Å; D85-R89 IonicContact OD2-CZ 3.6Å; D85-R89 IonicContact OD2-NH1 2.81Å; D85-R89 PolarHBondContact OD2-NH1 2.93Å; D85-R89 IonicContact OD2-NH2 3.52Å
86A89.1Confident95.4Very high16 Ų1625.9 Ų25.913%0.13215%0.148CC..SBendtrans63.915.9-179.800000115S83 L84 A104 G105S83-A86 PolarHBondContact O-N 2.68Å; S83-A86 VanDerWaalsContact O-N 3.12Å; L84-A86 PolarHBondContact O-N 3.04Å; A86-A104 WeakPolarHBondContact O-CB 3.33Å; A86-A104 PolarHBondContact O-N 2.94Å; A86-G105 WeakPolarHBondContact CB-O 3.49Å
87H94.5Very high95.8Very high46 Ų4632.4 Ų32.421%0.21318%0.175CC..EExtended strand (participates in β ladder)trans-109.4143.6176.8-69.465.8000111.6S83 D85 R89 S101 M102S83-H87 PolarHBondContact N-O 3.27Å; D85-H87 PolarHBondContact O-N 3.32Å; D85-H87 PolarHBondContact O-ND1 3.06Å; D85-H87 WeakPolarHBondContact OD1-CB 3.25Å; D85-H87 PolarHBondContact OD1-N 2.77Å; D85-H87 IonicContact OD1-ND1 3.99Å; H87-R89 VanDerWaalsContact CB-NH1 3.28Å; H87-S101 PolarHBondContact CD2-OG 2.99Å; H87-M102 WeakPolarHBondContact CA-O 3.25Å
88I97.4Very high96.1Very high0 Ų034.3 Ų34.30%018%0.176CC..EExtended strand (participates in β ladder)trans-105126164.4-56.7169.7000107.6S81 M102 A109 V112 T123 F133S81-I88 CarbonylContact O-C 3.55Å; S81-I88 VanDerWaalsContact O-CA 3.24Å; S81-I88 WeakPolarHBondContact O-CA 3.08Å; I88-M102 HydrophobicContact CB-CB 4.38Å; I88-M102 HydrophobicContact CB-CE 3.77Å; I88-M102 HydrophobicContact CG2-CE 3.41Å; I88-M102 VanDerWaalsContact CG2-CE 3.41Å; I88-M102 PolarHBondContact N-O 2.93Å; I88-M102 PolarHBondContact O-N 3.11Å; I88-A109 HydrophobicContact CD1-CB 4.04Å; I88-A109 HydrophobicContact CG1-CB 4.08Å; I88-V112 HydrophobicContact CD1-CG1 4.01Å; I88-V112 HydrophobicContact CG1-CG1 4.12Å; I88-V112 HydrophobicContact CG2-CG1 4.12Å; I88-T123 HydrophobicContact CD1-CG2 3.88Å; I88-F133 HydrophobicContact CD1-CD2 4.32Å; I88-F133 HydrophobicContact CD1-CE2 4.32Å
89R98.3Very high96.1Very high15 Ų1536.8 Ų36.86%0.05719%0.189CC..EExtended strand (participates in β ladder)trans-110.2138.6177.1-70.6177.4174.173.7-1.7110.2G62 H63 A80 S81 D85 H87 W91 Q98G62-R89 PolarHBondContact O-NE 3.06Å; G62-R89 PolarHBondContact O-NH2 2.74Å; H63-R89 PolarHBondContact CE1-NH1 2.97Å; H63-R89 PolarHBondContact ND1-NH1 2.88Å; A80-R89 CarbonylContact C-O 3.48Å; A80-R89 VanDerWaalsContact CA-O 3.3Å; A80-R89 WeakPolarHBondContact CA-O 3.37Å; S81-R89 PolarHBondContact N-O 3.37Å; S81-R89 PolarHBondContact O-N 2.84Å; D85-R89 IonicContact OD1-NH1 3.66Å; D85-R89 IonicContact OD2-CZ 3.6Å; D85-R89 IonicContact OD2-NH1 2.81Å; D85-R89 PolarHBondContact OD2-NH1 2.93Å; D85-R89 IonicContact OD2-NH2 3.52Å; H87-R89 VanDerWaalsContact CB-NH1 3.28Å; R89-W91 HydrophobicContact CB-CH2 4.34Å; R89-W91 HydrophobicContact CB-CZ2 3.49Å; R89-W91 VanDerWaalsContact CB-CZ2 3.49Å; R89-W91 VanDerWaalsContact CD-CZ2 3.46Å; R89-W91 HydrophobicContact CG-CZ2 4.09Å; R89-Q98 VanDerWaalsContact CD-OE1 3.31Å
90L98.3Very high96Very high2 Ų240.6 Ų40.61%0.0121%0.205CC..EExtended strand (participates in β ladder)trans-103.5135.1172.6-74.8178.5000109.2A79 A80 Q98 I99 K100 M102 F114 I121 V135A79-L90 WeakPolarHBondContact O-CA 3.41Å; A80-L90 HydrophobicContact CB-CD2 4Å; L90-Q98 CarbonylContact O-C 3.52Å; L90-I99 HydrophobicContact CB-CB 4.12Å; L90-I99 PolarHBondContact O-N 2.89Å; L90-K100 HydrophobicContact CB-CB 4.46Å; L90-K100 HydrophobicContact CD1-CB 4.43Å; L90-K100 PolarHBondContact N-O 2.9Å; L90-K100 PolarHBondContact O-N 2.76Å; L90-M102 HydrophobicContact CD1-CE 4.31Å; L90-M102 HydrophobicContact CG-CE 4.1Å; L90-F114 HydrophobicContact CD2-CE1 4.48Å; L90-F114 HydrophobicContact CD2-CZ 4.07Å; L90-I121 HydrophobicContact CD2-CD1 3.5Å; L90-I121 HydrophobicContact CG-CD1 4.42Å; L90-V135 HydrophobicContact CD1-CG1 4.16Å
91W98.3Very high95.8Very high4 Ų443.1 Ų43.12%0.01522%0.223CC..EExtended strand (participates in β ladder)trans-126.4138.7-176.1-4895.7000110.4L60 E61 I78 A79 S81 R89 K97 Q98L60-W91 HydrophobicContact CB-CD2 4.1Å; L60-W91 HydrophobicContact CB-CE3 3.79Å; L60-W91 HydrophobicContact CB-CH2 4.15Å; L60-W91 HydrophobicContact CB-CZ2 4.43Å; L60-W91 HydrophobicContact CB-CZ3 3.82Å; L60-W91 HydrophobicContact CD1-CB 3.74Å; L60-W91 HydrophobicContact CD1-CD2 3.76Å; L60-W91 HydrophobicContact CD1-CE3 3.99Å; L60-W91 HydrophobicContact CD1-CG 3.65Å; L60-W91 HydrophobicContact CD2-CE3 4.24Å; L60-W91 HydrophobicContact CG-CD2 4.45Å; L60-W91 HydrophobicContact CG-CE3 4.24Å; E61-W91 WeakPolarHBondContact O-CH2 3.3Å; I78-W91 VanDerWaalsContact CA-O 3.27Å; I78-W91 WeakPolarHBondContact CA-O 3.41Å; A79-W91 PolarHBondContact N-O 2.73Å; A79-W91 PolarHBondContact O-N 3.36Å; S81-W91 PolarHBondContact OG-NE1 2.81Å; R89-W91 HydrophobicContact CB-CH2 4.34Å; R89-W91 HydrophobicContact CB-CZ2 3.49Å; R89-W91 VanDerWaalsContact CB-CZ2 3.49Å; R89-W91 VanDerWaalsContact CD-CZ2 3.46Å; R89-W91 HydrophobicContact CG-CZ2 4.09Å; W91-K97 WeakPolarHBondContact CA-O 3.28Å; W91-Q98 HydrophobicContact CE3-CB 3.78Å; W91-Q98 HydrophobicContact CE3-CG 4.05Å; W91-Q98 HydrophobicContact CH2-CB 4.43Å; W91-Q98 HydrophobicContact CH2-CG 4.28Å; W91-Q98 HydrophobicContact CZ3-CB 3.61Å; W91-Q98 HydrophobicContact CZ3-CG 3.88Å
92D96.7Very high95.6Very high38 Ų3843.4 Ų43.420%0.20322%0.224CC..EExtended strand (participates in β ladder)trans-88.4119.6169.7175.637.3000108.9E94 S95 G96 K97 I99D92-E94 VanDerWaalsContact C-N 3.32Å; D92-E94 PolarHBondContact OD1-N 3.22Å; D92-S95 WeakPolarHBondContact OD2-CB 3.26Å; D92-S95 PolarHBondContact OD2-N 2.83Å; D92-S95 PolarHBondContact OD2-OG 2.94Å; D92-G96 VanDerWaalsContact O-CA 3.28Å; D92-G96 WeakPolarHBondContact O-CA 3.35Å; D92-G96 PolarHBondContact O-N 2.88Å; D92-K97 PolarHBondContact N-O 3.26Å; D92-K97 PolarHBondContact O-N 3.37Å; D92-I99 HydrophobicContact CB-CD1 3.89Å; D92-I99 HydrophobicContact CB-CG1 3.78Å
93L95Very high95.2Very high10 Ų1048.7 Ų48.75%0.05225%0.252CS..THydrogen-bonded Turntrans-79.8-18.7-175.4-58.6178.3000112.6T34 I36 V46 W58 I72 A77 A79T34-L93 HydrophobicContact CG2-CD1 4.5Å; I36-L93 HydrophobicContact CD1-CD1 3.81Å; I36-L93 HydrophobicContact CD1-CD2 3.37Å; I36-L93 HydrophobicContact CD1-CG 4.22Å; I36-L93 HydrophobicContact CG1-CD2 4.36Å; V46-L93 HydrophobicContact CG1-CD2 4.27Å; V46-L93 HydrophobicContact CG2-CD2 3.9Å; W58-L93 PolarHBondContact NE1-O 2.75Å; I72-L93 HydrophobicContact CG2-CD1 4.17Å; A77-L93 WeakPolarHBondContact O-CB 3.24Å; A77-L93 PolarHBondContact O-N 2.85Å; A79-L93 HydrophobicContact CB-CD1 4.16Å; A79-L93 HydrophobicContact CB-CD2 3.75Å; A79-L93 HydrophobicContact CB-CG 4.17Å
94E92.7Very high94.7Very high162 Ų16248.9 Ų48.976%0.75725%0.254SS*.THydrogen-bonded Turntrans-74.6-50.9174.6-171.3177177.300110.9W58 D92W58-E94 WeakPolarHBondContact CZ2-O 3.29Å; D92-E94 VanDerWaalsContact C-N 3.32Å; D92-E94 PolarHBondContact OD1-N 3.22Å
95S94.6Very high94.3Very high46 Ų4646 Ų4632%0.32224%0.244SC..THydrogen-bonded Turntrans-93.6-11.4-177.571.60000115.6D92 K97D92-S95 WeakPolarHBondContact OD2-CB 3.26Å; D92-S95 PolarHBondContact OD2-N 2.83Å; D92-S95 PolarHBondContact OD2-OG 2.94Å; S95-K97 VanDerWaalsContact C-N 3.27Å; S95-K97 PolarHBondContact O-N 2.86Å
96G95.5Very high93.9Very high19 Ų1950.8 Ų50.820%0.19628%0.275CS..THydrogen-bonded Turntrans67.525.7-175.800000113.4L60 D92L60-G96 WeakPolarHBondContact CD2-O 3.33Å; D92-G96 VanDerWaalsContact O-CA 3.28Å; D92-G96 WeakPolarHBondContact O-CA 3.35Å; D92-G96 PolarHBondContact O-N 2.88Å
97K96.9Very high93.7Very high143 Ų14352.4 Ų52.462%0.62228%0.283SS*.EExtended strand (participates in β ladder)trans-110.2149.5-176.4-67.1-178.5-178.3176.20112.1W91 D92 S95 I99W91-K97 WeakPolarHBondContact CA-O 3.28Å; D92-K97 PolarHBondContact N-O 3.26Å; D92-K97 PolarHBondContact O-N 3.37Å; S95-K97 VanDerWaalsContact C-N 3.27Å; S95-K97 PolarHBondContact O-N 2.86Å; K97-I99 PolarHBondContact O-N 2.87Å
98Q97.9Very high93.3Very high86 Ų8651.6 Ų51.640%0.40228%0.281SS..EExtended strand (participates in β ladder)trans-68123.9169-162.4-173.8-84.200109.7R89 L90 W91R89-Q98 VanDerWaalsContact CD-OE1 3.31Å; L90-Q98 CarbonylContact O-C 3.52Å; W91-Q98 HydrophobicContact CE3-CB 3.78Å; W91-Q98 HydrophobicContact CE3-CG 4.05Å; W91-Q98 HydrophobicContact CH2-CB 4.43Å; W91-Q98 HydrophobicContact CH2-CG 4.28Å; W91-Q98 HydrophobicContact CZ3-CB 3.61Å; W91-Q98 HydrophobicContact CZ3-CG 3.88Å
99I97.1Very high93.1Very high82 Ų8252 Ų5242%0.42128%0.284SS..EExtended strand (participates in β ladder)trans-81.6-52.2174.8-51.6173.5000109.2I78 L90 D92 K97I78-I99 HydrophobicContact CB-CD1 4.25Å; I78-I99 HydrophobicContact CG2-CD1 3.57Å; L90-I99 HydrophobicContact CB-CB 4.12Å; L90-I99 PolarHBondContact O-N 2.89Å; D92-I99 HydrophobicContact CB-CD1 3.89Å; D92-I99 HydrophobicContact CB-CG1 3.78Å; K97-I99 PolarHBondContact O-N 2.87Å
100K95.4Very high93Very high82 Ų8254.1 Ų54.136%0.35729%0.292SS..EExtended strand (participates in β ladder)trans-150.5158.4-177.6-64.9-171.6-177.7-166.70111.4L90 E136L90-K100 HydrophobicContact CB-CB 4.46Å; L90-K100 HydrophobicContact CD1-CB 4.43Å; L90-K100 PolarHBondContact N-O 2.9Å; L90-K100 PolarHBondContact O-N 2.76Å; K100-E136 PolarHBondContact NZ-O 2.9Å
101S95.3Very high93Very high54 Ų5455.2 Ų55.238%0.37830%0.299SS..EExtended strand (participates in β ladder)trans-124.4128.9166.9-176.20000108.2H87H87-S101 PolarHBondContact CD2-OG 2.99Å
102M93.8Very high92.9Very high6 Ų655.5 Ų55.53%0.0330%0.301CS..EExtended strand (participates in β ladder)trans-113.8111.5-178.4-59.9177.5-70.200107.6H87 I88 L90 A104 I121 F133 G138H87-M102 WeakPolarHBondContact CA-O 3.25Å; I88-M102 HydrophobicContact CB-CB 4.38Å; I88-M102 HydrophobicContact CB-CE 3.77Å; I88-M102 HydrophobicContact CG2-CE 3.41Å; I88-M102 VanDerWaalsContact CG2-CE 3.41Å; I88-M102 PolarHBondContact N-O 2.93Å; I88-M102 PolarHBondContact O-N 3.11Å; L90-M102 HydrophobicContact CD1-CE 4.31Å; L90-M102 HydrophobicContact CG-CE 4.1Å; M102-A104 PolarHBondContact O-N 3.17Å; M102-I121 HydrophobicContact CE-CD1 4.17Å; M102-F133 HydrophobicContact SD-CB 4.17Å; M102-F133 HydrophobicContact SD-CD1 4.12Å; M102-F133 HydrophobicContact SD-CG 4.47Å; M102-G138 WeakPolarHBondContact CG-O 3.47Å
103D90.5Very high93Very high111 Ų11154.2 Ų54.259%0.59430%0.296SS*.EExtended strand (participates in β ladder)trans-73.4110.6170.3-177.1-0.1000108G105D103-G105 VanDerWaalsContact C-N 3.34Å; D103-G105 WeakPolarHBondContact OD1-CA 3.39Å; D103-G105 PolarHBondContact OD1-N 3.13Å
104A86.4Confident93.2Very high9 Ų953.9 Ų53.97%0.07429%0.294CS..  trans-83.3-17.1176.900000111.3A86 M102 D108 A109 F133A86-A104 WeakPolarHBondContact O-CB 3.33Å; A86-A104 PolarHBondContact O-N 2.94Å; M102-A104 PolarHBondContact O-N 3.17Å; A104-D108 HydrophobicContact CB-CB 4.31Å; A104-D108 WeakPolarHBondContact O-CB 3.29Å; A104-A109 HydrophobicContact CB-CB 3.43Å; A104-A109 VanDerWaalsContact CB-CB 3.43Å; A104-F133 HydrophobicContact CB-CZ 4.01Å
105G85Confident93.5Very high19 Ų1946.4 Ų46.420%0.19626%0.259CS..  trans84161.7-169.100000112.3A86 D103 V107 D108A86-G105 WeakPolarHBondContact CB-O 3.49Å; D103-G105 VanDerWaalsContact C-N 3.34Å; D103-G105 WeakPolarHBondContact OD1-CA 3.39Å; D103-G105 PolarHBondContact OD1-N 3.13Å; G105-V107 PolarHBondContact O-N 3.17Å; G105-D108 PolarHBondContact O-N 2.83Å
106P83.1Confident93.5Very high116 Ų11645.9 Ų45.975%0.75326%0.255SS*.THydrogen-bonded Turntrans-65.4-9.7-158.626.5-37.2000116
107V85.4Confident93.5Very high50 Ų5048.4 Ų48.430%0.30326%0.264SS..THydrogen-bonded Turntrans-1362.1-173.1-670000112.9G105 S125 H126 L127G105-V107 PolarHBondContact O-N 3.17Å; V107-S125 CarbonylContact O-C 3.53Å; V107-S125 WeakPolarHBondContact O-CA 3.33Å; V107-S125 VanDerWaalsContact O-CB 3.25Å; V107-S125 WeakPolarHBondContact O-CB 3.34Å; V107-H126 HydrophobicContact CB-CB 4.03Å; V107-H126 HydrophobicContact CG1-CB 4.39Å; V107-H126 PolarHBondContact O-N 2.9Å; V107-L127 HydrophobicContact CG2-CD1 4.16Å; V107-L127 HydrophobicContact CG2-CG 4.41Å
108D86.1Confident93.5Very high29 Ų2942.1 Ų42.116%0.15524%0.238CC..SBendtrans-107.1-0.4-161.2-105.616.9000113A104 G105 T123 N131 K140A104-D108 HydrophobicContact CB-CB 4.31Å; A104-D108 WeakPolarHBondContact O-CB 3.29Å; G105-D108 PolarHBondContact O-N 2.83Å; D108-T123 WeakPolarHBondContact O-CG2 3.48Å; D108-N131 VanDerWaalsContact CG-ND2 3.28Å; D108-N131 PolarHBondContact O-ND2 2.88Å; D108-K140 IonicContact OD2-NZ 2.92Å; D108-K140 PolarHBondContact OD2-NZ 3.35Å
109A92.4Very high93.5Very high9 Ų944.3 Ų44.37%0.07425%0.246CC..  trans-138.3146.4172.700000112.1I88 A104 T123 G124I88-A109 HydrophobicContact CD1-CB 4.04Å; I88-A109 HydrophobicContact CG1-CB 4.08Å; A104-A109 HydrophobicContact CB-CB 3.43Å; A104-A109 VanDerWaalsContact CB-CB 3.43Å; A109-T123 WeakPolarHBondContact CA-OG1 3.32Å; A109-T123 HydrophobicContact CB-CG2 4.03Å; A109-G124 CarbonylContact C-O 3.55Å; A109-G124 VanDerWaalsContact CA-O 3.28Å; A109-G124 WeakPolarHBondContact CA-O 3.42Å
110W96.6Very high93.5Very high59 Ų5944.4 Ų44.422%0.22324%0.242CC..SBendtrans-143.7-97.5173.9-174.7-109.6000110.1V68 S82 L84 T123 G124 F150 L152V68-W110 WeakPolarHBondContact CG2-O 3.25Å; S82-W110 VanDerWaalsContact CB-O 3.32Å; S82-W110 WeakPolarHBondContact CB-O 3.41Å; S82-W110 PolarHBondContact OG-O 2.71Å; L84-W110 HydrophobicContact CD2-CE3 4.31Å; L84-W110 HydrophobicContact CD2-CH2 3.94Å; L84-W110 HydrophobicContact CD2-CZ3 3.41Å; L84-W110 VanDerWaalsContact CD2-CZ3 3.41Å; W110-T123 PolarHBondContact N-OG1 3.16Å; W110-G124 PolarHBondContact N-O 2.83Å; W110-F150 HydrophobicContact CB-CE2 3.75Å; W110-F150 HydrophobicContact CB-CZ 4.19Å; W110-F150 AromaticContact CD2-CE2 3.86Å; W110-F150 HydrophobicContact CD2-CE2 3.86Å; W110-F150 AromaticContact CD2-CZ 3.4Å; W110-F150 HydrophobicContact CD2-CZ 3.4Å; W110-F150 AromaticContact CE2-CZ 3.83Å; W110-F150 HydrophobicContact CE3-CE1 4.46Å; W110-F150 HydrophobicContact CE3-CE2 4.24Å; W110-F150 AromaticContact CE3-CZ 3.49Å; W110-F150 HydrophobicContact CE3-CZ 3.49Å; W110-F150 VanDerWaalsContact CE3-CZ 3.49Å; W110-F150 AromaticContact CG-CE2 3.62Å; W110-F150 HydrophobicContact CG-CE2 3.62Å; W110-F150 AromaticContact CG-CZ 3.71Å; W110-F150 HydrophobicContact CG-CZ 3.71Å; W110-F150 HydrophobicContact CH2-CZ 4.33Å; W110-F150 HydrophobicContact CZ2-CZ 4.3Å; W110-F150 AromaticContact CZ3-CZ 3.94Å; W110-F150 HydrophobicContact CZ3-CZ 3.94Å; W110-L152 HydrophobicContact CZ2-CD2 4.34Å; W110-L152 PolarHBondContact NE1-O 2.82Å
111T97.6Very high93.6Very high25 Ų2540.5 Ų40.515%0.15323%0.225CC..SBendtrans-83.5154.8171.748.40000111.1T123 L152T111-T123 WeakPolarHBondContact O-CA 3.12Å; T111-T123 WeakPolarHBondContact O-CB 3.25Å; T111-T123 PolarHBondContact O-OG1 3.43Å; T111-L152 WeakPolarHBondContact CG2-O 3.38Å; T111-L152 PolarHBondContact OG1-O 2.83Å
112V98.1Very high93.8Very high10 Ų1038 Ų386%0.06121%0.207CC..EExtended strand (participates in β ladder)trans-118.6146.8177.7-70.40000111.6S69 D71 A80 I88 I121 A122S69-V112 WeakPolarHBondContact OG-CG2 3.42Å; S69-V112 PolarHBondContact OG-N 3.12Å; S69-V112 PolarHBondContact OG-O 3.06Å; D71-V112 HydrophobicContact CB-CG2 4.44Å; A80-V112 HydrophobicContact CB-CG2 4.3Å; I88-V112 HydrophobicContact CD1-CG1 4.01Å; I88-V112 HydrophobicContact CG1-CG1 4.12Å; I88-V112 HydrophobicContact CG2-CG1 4.12Å; V112-I121 HydrophobicContact CB-CG2 3.96Å; V112-I121 HydrophobicContact CG1-CG2 3.92Å; V112-A122 WeakPolarHBondContact CA-O 3.43Å
113A98.5Very high94Very high11 Ų1137.7 Ų37.79%0.09121%0.206CC..EExtended strand (participates in β ladder)trans-144.4131171.200000110.4D71 I121 A122 I154 Y156D71-A113 WeakPolarHBondContact OD2-CA 3.36Å; A113-I121 WeakPolarHBondContact O-CA 3.38Å; A113-A122 PolarHBondContact N-O 2.87Å; A113-A122 PolarHBondContact O-N 3.07Å; A113-I154 HydrophobicContact CB-CD1 4.02Å; A113-I154 HydrophobicContact CB-CG1 4.2Å; A113-Y156 HydrophobicContact CB-CD2 4.23Å
114F98.4Very high94.3Very high4 Ų432.4 Ų32.42%0.01818%0.178CC..EExtended strand (participates in β ladder)trans-71.7142.7170.4-80.9-80.4000111.1D71 I78 A80 L90 Y120 I121 V135 Y156D71-F114 HydrophobicContact CB-CD2 4.04Å; D71-F114 WeakPolarHBondContact O-CE2 3.46Å; D71-F114 PolarHBondContact OD2-N 3.36Å; I78-F114 HydrophobicContact CD1-CE1 3.81Å; I78-F114 HydrophobicContact CD1-CZ 4.01Å; I78-F114 HydrophobicContact CG1-CE1 4.23Å; I78-F114 HydrophobicContact CG1-CZ 4.04Å; A80-F114 HydrophobicContact CB-CD2 4.48Å; A80-F114 HydrophobicContact CB-CE2 3.55Å; A80-F114 HydrophobicContact CB-CZ 3.68Å; L90-F114 HydrophobicContact CD2-CE1 4.48Å; L90-F114 HydrophobicContact CD2-CZ 4.07Å; F114-Y120 WeakPolarHBondContact CA-O 3.28Å; F114-I121 HydrophobicContact CD1-CD1 4.32Å; F114-I121 HydrophobicContact CD1-CG1 3.73Å; F114-I121 HydrophobicContact CE1-CD1 3.71Å; F114-I121 HydrophobicContact CE1-CG1 3.64Å; F114-I121 HydrophobicContact CG-CG1 4.33Å; F114-I121 HydrophobicContact CZ-CD1 3.92Å; F114-I121 HydrophobicContact CZ-CG1 4.17Å; F114-V135 HydrophobicContact CD1-CG2 4.15Å; F114-V135 HydrophobicContact CE1-CG2 3.8Å; F114-Y156 VanDerWaalsContact O-CD2 3.25Å; F114-Y156 WeakPolarHBondContact O-CD2 3.28Å
115S98.1Very high94.8Very high4 Ų432 Ų323%0.02817%0.174CC..  trans-63.8155.4164.559.80000110.6H74 D117 S118 K119 Y120H74-S115 PolarHBondContact ND1-O 3.07Å; S115-D117 WeakPolarHBondContact CB-OD1 3.31Å; S115-D117 PolarHBondContact O-N 2.92Å; S115-D117 VanDerWaalsContact O-N 3.16Å; S115-D117 PolarHBondContact OG-OD1 3.22Å; S115-S118 WeakPolarHBondContact O-CA 3.4Å; S115-S118 PolarHBondContact O-N 3.43Å; S115-S118 PolarHBondContact OG-N 2.61Å; S115-K119 PolarHBondContact OG-N 2.82Å; S115-Y120 PolarHBondContact N-O 2.75Å; S115-Y120 PolarHBondContact OG-N 2.96Å; S115-Y120 PolarHBondContact OG-O 3.47Å
116P96.1Very high95.2Very high35 Ų3534.5 Ų34.523%0.22718%0.181CC..THydrogen-bonded Turntrans-56.8-31.1178.5-29.238000114.2H74 S118 S157H74-P116 VanDerWaalsContact CE1-CA 3.48Å; H74-P116 WeakPolarHBondContact CE1-CA 3.36Å; P116-S118 VanDerWaalsContact C-N 3.3Å; P116-S157 VanDerWaalsContact CG-O 3.29Å; P116-S157 WeakPolarHBondContact CG-O 3.35Å
117D95.8Very high95.8Very high72 Ų7234.1 Ų34.139%0.38517%0.172SC..THydrogen-bonded Turntrans-872.9174.971.7-10.3000113.9S115 K119S115-D117 WeakPolarHBondContact CB-OD1 3.31Å; S115-D117 PolarHBondContact O-N 2.92Å; S115-D117 VanDerWaalsContact O-N 3.16Å; S115-D117 PolarHBondContact OG-OD1 3.22Å; D117-K119 HydrophobicContact CB-CG 4.45Å; D117-K119 PolarHBondContact O-N 2.81Å; D117-K119 PolarHBondContact OD1-N 2.87Å; D117-K119 VanDerWaalsContact OD2-CD 3.32Å; D117-K119 WeakPolarHBondContact OD2-CD 3.34Å; D117-K119 IonicContact OD2-NZ 3.88Å
118S96.6Very high96.3Very high12 Ų1231.7 Ų31.78%0.08416%0.157CC..SBendtrans55.817.9-179.1-53.40000115.4H74 S115 P116 V135H74-S118 PolarHBondContact N-OG 2.84Å; S115-S118 WeakPolarHBondContact O-CA 3.4Å; S115-S118 PolarHBondContact O-N 3.43Å; S115-S118 PolarHBondContact OG-N 2.61Å; P116-S118 VanDerWaalsContact C-N 3.3Å; S118-V135 WeakPolarHBondContact O-CG2 3.23Å
119K96.9Very high96.8Very high131 Ų13134 Ų3457%0.5717%0.166SC*.SBendtrans-85.9-22.5178.5-65.6-174.8-169.1160.80113.4S115 D117 V135S115-K119 PolarHBondContact OG-N 2.82Å; D117-K119 HydrophobicContact CB-CG 4.45Å; D117-K119 PolarHBondContact O-N 2.81Å; D117-K119 PolarHBondContact OD1-N 2.87Å; D117-K119 VanDerWaalsContact OD2-CD 3.32Å; D117-K119 WeakPolarHBondContact OD2-CD 3.34Å; D117-K119 IonicContact OD2-NZ 3.88Å; K119-V135 WeakPolarHBondContact O-CB 3.45Å; K119-V135 WeakPolarHBondContact O-CG2 3.25Å; K119-V135 PolarHBondContact O-N 3.46Å
120Y97.9Very high97.1Very high84 Ų8433.5 Ų33.533%0.32916%0.162SC..EExtended strand (participates in β ladder)trans-128152.8-176.5-56.3-77.6000111.6F114 S115 I132 F133 E141F114-Y120 WeakPolarHBondContact CA-O 3.28Å; S115-Y120 PolarHBondContact N-O 2.75Å; S115-Y120 PolarHBondContact OG-N 2.96Å; S115-Y120 PolarHBondContact OG-O 3.47Å; Y120-I132 HydrophobicContact CD1-CG2 3.82Å; Y120-I132 HydrophobicContact CG-CG2 3.97Å; Y120-F133 CarbonylContact C-O 3.6Å; Y120-F133 VanDerWaalsContact CA-O 3.26Å; Y120-F133 WeakPolarHBondContact CA-O 3.32Å; Y120-E141 HydrophobicContact CE1-CG 4.35Å
121I98.2Very high97.2Very high1 Ų130.7 Ų30.71%0.00515%0.151CC..EExtended strand (participates in β ladder)trans-117.3121.9166.3-68.9164.3000107.5A80 L90 M102 V112 A113 F114 I132 F133 V135A80-I121 HydrophobicContact CB-CD1 3.72Å; A80-I121 HydrophobicContact CB-CG1 4.49Å; L90-I121 HydrophobicContact CD2-CD1 3.5Å; L90-I121 HydrophobicContact CG-CD1 4.42Å; M102-I121 HydrophobicContact CE-CD1 4.17Å; V112-I121 HydrophobicContact CB-CG2 3.96Å; V112-I121 HydrophobicContact CG1-CG2 3.92Å; A113-I121 WeakPolarHBondContact O-CA 3.38Å; F114-I121 HydrophobicContact CD1-CD1 4.32Å; F114-I121 HydrophobicContact CD1-CG1 3.73Å; F114-I121 HydrophobicContact CE1-CD1 3.71Å; F114-I121 HydrophobicContact CE1-CG1 3.64Å; F114-I121 HydrophobicContact CG-CG1 4.33Å; F114-I121 HydrophobicContact CZ-CD1 3.92Å; F114-I121 HydrophobicContact CZ-CG1 4.17Å; I121-I132 WeakPolarHBondContact O-CA 3.41Å; I121-F133 PolarHBondContact N-O 3.47Å; I121-F133 PolarHBondContact O-N 3.42Å; I121-V135 HydrophobicContact CD1-CG2 3.96Å; I121-V135 HydrophobicContact CG1-CG2 3.84Å
122A98.4Very high97.2Very high0 Ų029.5 Ų29.50%014%0.144CC..EExtended strand (participates in β ladder)trans-85.3145.5166.700000109.7V112 A113 V130 N131 I132 I154 Y156 L163V112-A122 WeakPolarHBondContact CA-O 3.43Å; A113-A122 PolarHBondContact N-O 2.87Å; A113-A122 PolarHBondContact O-N 3.07Å; A122-V130 HydrophobicContact CB-CG1 3.98Å; A122-N131 CarbonylContact C-O 3.53Å; A122-N131 WeakPolarHBondContact CA-O 3.22Å; A122-I132 HydrophobicContact CB-CD1 3.54Å; A122-I154 HydrophobicContact CB-CD1 3.62Å; A122-I154 WeakPolarHBondContact O-CD1 3.41Å; A122-Y156 HydrophobicContact CB-CD2 4.45Å; A122-Y156 HydrophobicContact CB-CE2 3.49Å; A122-Y156 VanDerWaalsContact CB-CE2 3.49Å; A122-L163 HydrophobicContact CB-CD1 3.72Å
123T98.2Very high97.1Very high0 Ų029.4 Ų29.40%014%0.143CC..EExtended strand (participates in β ladder)trans-143.1140.8168.9-168.70000112I88 D108 A109 W110 T111 V130 N131 F133I88-T123 HydrophobicContact CD1-CG2 3.88Å; D108-T123 WeakPolarHBondContact O-CG2 3.48Å; A109-T123 WeakPolarHBondContact CA-OG1 3.32Å; A109-T123 HydrophobicContact CB-CG2 4.03Å; W110-T123 PolarHBondContact N-OG1 3.16Å; T111-T123 WeakPolarHBondContact O-CA 3.12Å; T111-T123 WeakPolarHBondContact O-CB 3.25Å; T111-T123 PolarHBondContact O-OG1 3.43Å; T123-V130 CarbonylContact O-C 3.53Å; T123-V130 WeakPolarHBondContact O-CA 3.26Å; T123-N131 HydrophobicContact CG2-CB 3.93Å; T123-N131 PolarHBondContact N-O 3.36Å; T123-N131 PolarHBondContact O-N 2.91Å; T123-F133 HydrophobicContact CG2-CD2 4.08Å; T123-F133 HydrophobicContact CG2-CE2 3.72Å
124G96.9Very high97.1Very high0 Ų029.1 Ų29.10%014%0.141CC..EExtended strand (participates in β ladder)trans-74.4150.8173.900000112.3A109 W110A109-G124 CarbonylContact C-O 3.55Å; A109-G124 VanDerWaalsContact CA-O 3.28Å; A109-G124 WeakPolarHBondContact CA-O 3.42Å; W110-G124 PolarHBondContact N-O 2.83Å
125S96Very high97Very high0 Ų030 Ų300%015%0.146CC..  trans-121.5159.8175.168.60000111.6V107 L127 G128 K129 F150 I151V107-S125 CarbonylContact O-C 3.53Å; V107-S125 WeakPolarHBondContact O-CA 3.33Å; V107-S125 VanDerWaalsContact O-CB 3.25Å; V107-S125 WeakPolarHBondContact O-CB 3.34Å; S125-L127 PolarHBondContact O-N 2.93Å; S125-G128 PolarHBondContact O-N 3.09Å; S125-K129 WeakPolarHBondContact CB-O 3.19Å; S125-K129 PolarHBondContact N-O 2.87Å; S125-K129 VanDerWaalsContact OG-CA 3.31Å; S125-K129 WeakPolarHBondContact OG-CA 3.42Å; S125-K129 WeakPolarHBondContact OG-CB 3.49Å; S125-K129 PolarHBondContact OG-N 3Å; S125-K129 PolarHBondContact OG-O 3.32Å; S125-F150 WeakPolarHBondContact O-CA 3.06Å; S125-F150 WeakPolarHBondContact O-CD2 3.39Å; S125-I151 PolarHBondContact O-N 2.89Å
126H94.7Very high96.9Very high72 Ų7238.1 Ų38.133%0.33318%0.184SC..THydrogen-bonded Turntrans-68.5-15.9177.2-60.8-159.6000112.3V107 F150V107-H126 HydrophobicContact CB-CB 4.03Å; V107-H126 HydrophobicContact CG1-CB 4.39Å; V107-H126 PolarHBondContact O-N 2.9Å; H126-F150 HydrophobicContact CB-CD2 4.31Å; H126-F150 HydrophobicContact CB-CG 4.32Å; H126-F150 AromaticContact CD2-CD2 3.75Å; H126-F150 AromaticContact CD2-CE1 3.84Å; H126-F150 AromaticContact CD2-CE2 3.26Å; H126-F150 WeakPolarHBondContact CD2-CE2 3.25Å; H126-F150 AromaticContact CD2-CZ 3.28Å; H126-F150 WeakPolarHBondContact CD2-CZ 3.46Å; H126-F150 AromaticContact NE2-CE1 3.83Å; H126-F150 AromaticContact NE2-CE2 3.77Å; H126-F150 AromaticContact NE2-CZ 3.31Å; H126-F150 VanDerWaalsContact NE2-CZ 3.31Å; H126-F150 WeakPolarHBondContact NE2-CZ 3.3Å; H126-F150 PolarHBondContact O-N 2.92Å
127L95.3Very high96.8Very high108 Ų10838.7 Ų38.757%0.56519%0.189SC*.THydrogen-bonded Turntrans-101.118.8-176.8-58.8180000113.3V107 S125 K129V107-L127 HydrophobicContact CG2-CD1 4.16Å; V107-L127 HydrophobicContact CG2-CG 4.41Å; S125-L127 PolarHBondContact O-N 2.93Å; L127-K129 VanDerWaalsContact C-N 3.29Å; L127-K129 PolarHBondContact O-N 3.29Å
128G95.6Very high96.7Very high0 Ų036.1 Ų36.10%018%0.18CC..SBendtrans74.517.6176.100000114.9S125 T146 K149S125-G128 PolarHBondContact O-N 3.09Å; G128-T146 WeakPolarHBondContact O-CB 3.44Å; G128-T146 WeakPolarHBondContact O-CG2 3.17Å; G128-T146 PolarHBondContact O-N 2.89Å; G128-T146 PolarHBondContact O-OG1 3.23Å; G128-K149 WeakPolarHBondContact CA-O 3.41Å; G128-K149 PolarHBondContact N-O 3.21Å
129K97.3Very high96.6Very high76 Ų7642.6 Ų42.633%0.3321%0.206SC..EExtended strand (participates in β ladder)trans-102.8151171.7-60.5-178.8179.3-179.50111.3S125 L127 L144 D145S125-K129 WeakPolarHBondContact CB-O 3.19Å; S125-K129 PolarHBondContact N-O 2.87Å; S125-K129 VanDerWaalsContact OG-CA 3.31Å; S125-K129 WeakPolarHBondContact OG-CA 3.42Å; S125-K129 WeakPolarHBondContact OG-CB 3.49Å; S125-K129 PolarHBondContact OG-N 3Å; S125-K129 PolarHBondContact OG-O 3.32Å; L127-K129 VanDerWaalsContact C-N 3.29Å; L127-K129 PolarHBondContact O-N 3.29Å; K129-L144 CarbonylContact C-O 3.59Å; K129-L144 VanDerWaalsContact CA-O 3.25Å; K129-L144 WeakPolarHBondContact CA-O 3.42Å; K129-D145 WeakPolarHBondContact CE-OD2 3.3Å; K129-D145 HydrophobicContact CG-CB 4.45Å
130V98.3Very high96.5Very high0 Ų041 Ų410%020%0.199CC..EExtended strand (participates in β ladder)trans-105112.7161.7-176.40000107.2A122 T123 I132 S143 L144 I151 I154 L163A122-V130 HydrophobicContact CB-CG1 3.98Å; T123-V130 CarbonylContact O-C 3.53Å; T123-V130 WeakPolarHBondContact O-CA 3.26Å; V130-I132 HydrophobicContact CG1-CD1 3.96Å; V130-S143 CarbonylContact O-C 3.6Å; V130-S143 WeakPolarHBondContact O-CA 3.22Å; V130-L144 HydrophobicContact CB-CB 4.25Å; V130-L144 PolarHBondContact N-O 3.31Å; V130-L144 PolarHBondContact O-N 2.85Å; V130-I151 HydrophobicContact CG2-CG1 4.44Å; V130-I151 HydrophobicContact CG2-CG2 4.33Å; V130-I154 HydrophobicContact CG1-CG2 4.12Å; V130-I154 HydrophobicContact CG2-CG2 3.99Å; V130-L163 HydrophobicContact CB-CD2 4.47Å; V130-L163 HydrophobicContact CG1-CD1 4.14Å; V130-L163 HydrophobicContact CG1-CD2 4.04Å; V130-L163 HydrophobicContact CG2-CD2 4.19Å
131N97.6Very high96.4Very high0 Ų041.8 Ų41.80%021%0.206CC..EExtended strand (participates in β ladder)trans-88.2133.5179.3-69.7-39.5000109.7D108 A122 T123 F133 K140 S143D108-N131 VanDerWaalsContact CG-ND2 3.28Å; D108-N131 PolarHBondContact O-ND2 2.88Å; A122-N131 CarbonylContact C-O 3.53Å; A122-N131 WeakPolarHBondContact CA-O 3.22Å; T123-N131 HydrophobicContact CG2-CB 3.93Å; T123-N131 PolarHBondContact N-O 3.36Å; T123-N131 PolarHBondContact O-N 2.91Å; N131-F133 HydrophobicContact CB-CD2 4.31Å; N131-F133 HydrophobicContact CB-CE2 3.7Å; N131-K140 HydrophobicContact CB-CD 4.01Å; N131-S143 WeakPolarHBondContact OD1-CB 3.15Å; N131-S143 PolarHBondContact OD1-OG 2.9Å
132I97.7Very high96.3Very high0 Ų045.4 Ų45.40%022%0.22CC..EExtended strand (participates in β ladder)trans-109.6118.5179.5-50.7-55000108.9Y120 I121 A122 V130 E141 Y142 L163Y120-I132 HydrophobicContact CD1-CG2 3.82Å; Y120-I132 HydrophobicContact CG-CG2 3.97Å; I121-I132 WeakPolarHBondContact O-CA 3.41Å; A122-I132 HydrophobicContact CB-CD1 3.54Å; V130-I132 HydrophobicContact CG1-CD1 3.96Å; I132-E141 PolarHBondContact O-N 2.85Å; I132-Y142 HydrophobicContact CB-CD1 4.14Å; I132-Y142 HydrophobicContact CB-CD2 4.19Å; I132-Y142 HydrophobicContact CB-CE1 3.87Å; I132-Y142 HydrophobicContact CB-CE2 3.94Å; I132-Y142 HydrophobicContact CB-CG 4.28Å; I132-Y142 HydrophobicContact CG1-CD2 3.86Å; I132-Y142 HydrophobicContact CG1-CE1 4.24Å; I132-Y142 HydrophobicContact CG1-CE2 3.41Å; I132-Y142 VanDerWaalsContact CG1-CE2 3.41Å; I132-Y142 HydrophobicContact CG1-CG 4.46Å; I132-Y142 HydrophobicContact CG2-CD1 4.36Å; I132-Y142 HydrophobicContact CG2-CE1 3.7Å; I132-Y142 HydrophobicContact CG2-CE2 4.38Å; I132-Y142 PolarHBondContact N-O 3.01Å; I132-Y142 PolarHBondContact O-N 2.93Å; I132-L163 HydrophobicContact CD1-CD1 4.16Å
133F97.5Very high96.2Very high8 Ų847.8 Ų47.84%0.03524%0.236CC..EExtended strand (participates in β ladder)trans-104.4136.2178-71.2-101.5000110I88 M102 A104 Y120 I121 T123 N131 K139 K140I88-F133 HydrophobicContact CD1-CD2 4.32Å; I88-F133 HydrophobicContact CD1-CE2 4.32Å; M102-F133 HydrophobicContact SD-CB 4.17Å; M102-F133 HydrophobicContact SD-CD1 4.12Å; M102-F133 HydrophobicContact SD-CG 4.47Å; A104-F133 HydrophobicContact CB-CZ 4.01Å; Y120-F133 CarbonylContact C-O 3.6Å; Y120-F133 VanDerWaalsContact CA-O 3.26Å; Y120-F133 WeakPolarHBondContact CA-O 3.32Å; I121-F133 PolarHBondContact N-O 3.47Å; I121-F133 PolarHBondContact O-N 3.42Å; T123-F133 HydrophobicContact CG2-CD2 4.08Å; T123-F133 HydrophobicContact CG2-CE2 3.72Å; N131-F133 HydrophobicContact CB-CD2 4.31Å; N131-F133 HydrophobicContact CB-CE2 3.7Å; F133-K139 CarbonylContact C-O 3.57Å; F133-K139 VanDerWaalsContact CA-O 3.27Å; F133-K139 WeakPolarHBondContact CA-O 3.41Å; F133-K140 HydrophobicContact CD1-CB 4.16Å; F133-K140 HydrophobicContact CE1-CB 3.81Å; F133-K140 HydrophobicContact CZ-CB 4.02Å
134G97.4Very high96.2Very high5 Ų548 Ų485%0.05224%0.238CC..EExtended strand (participates in β ladder)trans-75.9128.3170.900000110.1E136 S137 G138 K139G134-E136 PolarHBondContact O-N 3Å; G134-S137 WeakPolarHBondContact CA-OG 3.35Å; G134-S137 PolarHBondContact O-OG 3.16Å; G134-G138 WeakPolarHBondContact O-CA 3.45Å; G134-G138 PolarHBondContact O-N 3.35Å; G134-K139 PolarHBondContact N-O 2.74Å
135V96.7Very high96.2Very high21 Ų2151.5 Ų51.513%0.12726%0.256CS..THydrogen-bonded Turntrans-63.2-43.9179.9171.50000110.7I78 L90 F114 S118 K119 I121I78-V135 HydrophobicContact CD1-CG1 3.56Å; L90-V135 HydrophobicContact CD1-CG1 4.16Å; F114-V135 HydrophobicContact CD1-CG2 4.15Å; F114-V135 HydrophobicContact CE1-CG2 3.8Å; S118-V135 WeakPolarHBondContact O-CG2 3.23Å; K119-V135 WeakPolarHBondContact O-CB 3.45Å; K119-V135 WeakPolarHBondContact O-CG2 3.25Å; K119-V135 PolarHBondContact O-N 3.46Å; I121-V135 HydrophobicContact CD1-CG2 3.96Å; I121-V135 HydrophobicContact CG1-CG2 3.84Å
136E95.4Very high96.3Very high176 Ų17652 Ų5282%0.82226%0.26SS*.THydrogen-bonded Turntrans-73.9-43.2178.3-172.3178.4177.800112K100 G134K100-E136 PolarHBondContact NZ-O 2.9Å; G134-E136 PolarHBondContact O-N 3Å
137S95Very high96.2Very high46 Ų4659.6 Ų59.632%0.32229%0.285SS..THydrogen-bonded Turntrans-72.2-32.2-176.770.40000112.6G134 K139 E141G134-S137 WeakPolarHBondContact CA-OG 3.35Å; G134-S137 PolarHBondContact O-OG 3.16Å; S137-K139 PolarHBondContact O-N 3.09Å; S137-K139 PolarHBondContact OG-N 2.96Å; S137-E141 WeakPolarHBondContact CB-OE1 3.18Å; S137-E141 PolarHBondContact OG-OE1 2.66Å
138G93.6Very high96.2Very high19 Ų1956.3 Ų56.320%0.19628%0.278CS..  trans67.519.8-171.600000113.2M102 G134M102-G138 WeakPolarHBondContact CG-O 3.47Å; G134-G138 WeakPolarHBondContact O-CA 3.45Å; G134-G138 PolarHBondContact O-N 3.35Å
139K93.8Very high96.3Very high148 Ų14861.9 Ų61.964%0.64330%0.302SS*.SBendtrans-124.6153.8-174.3-66.3-179.4-177.3178.50110.8F133 G134 S137 E141F133-K139 CarbonylContact C-O 3.57Å; F133-K139 VanDerWaalsContact CA-O 3.27Å; F133-K139 WeakPolarHBondContact CA-O 3.41Å; G134-K139 PolarHBondContact N-O 2.74Å; S137-K139 PolarHBondContact O-N 3.09Å; S137-K139 PolarHBondContact OG-N 2.96Å; K139-E141 PolarHBondContact O-N 3.23Å
140K95.8Very high96.3Very high97 Ų9759.8 Ų59.842%0.42229%0.293SS..EExtended strand (participates in β ladder)trans-66.3115167.8-177.2165.166.5-173.50108.9D108 N131 F133D108-K140 IonicContact OD2-NZ 2.92Å; D108-K140 PolarHBondContact OD2-NZ 3.35Å; N131-K140 HydrophobicContact CB-CD 4.01Å; F133-K140 HydrophobicContact CD1-CB 4.16Å; F133-K140 HydrophobicContact CE1-CB 3.81Å; F133-K140 HydrophobicContact CZ-CB 4.02Å
141E95.7Very high96.3Very high100 Ų10059.8 Ų59.847%0.46729%0.293SS..EExtended strand (participates in β ladder)trans-86.6-47.9-179.5-62.6-64.7162.200110.5Y120 I132 S137 K139Y120-E141 HydrophobicContact CE1-CG 4.35Å; I132-E141 PolarHBondContact O-N 2.85Å; S137-E141 WeakPolarHBondContact CB-OE1 3.18Å; S137-E141 PolarHBondContact OG-OE1 2.66Å; K139-E141 PolarHBondContact O-N 3.23Å
142Y95.7Very high96.4Very high78 Ų7860.7 Ų60.731%0.30630%0.297SS..EExtended strand (participates in β ladder)trans-157.4174.1177.662.5-85.1000111.4I132 L144I132-Y142 HydrophobicContact CB-CD1 4.14Å; I132-Y142 HydrophobicContact CB-CD2 4.19Å; I132-Y142 HydrophobicContact CB-CE1 3.87Å; I132-Y142 HydrophobicContact CB-CE2 3.94Å; I132-Y142 HydrophobicContact CB-CG 4.28Å; I132-Y142 HydrophobicContact CG1-CD2 3.86Å; I132-Y142 HydrophobicContact CG1-CE1 4.24Å; I132-Y142 HydrophobicContact CG1-CE2 3.41Å; I132-Y142 VanDerWaalsContact CG1-CE2 3.41Å; I132-Y142 HydrophobicContact CG1-CG 4.46Å; I132-Y142 HydrophobicContact CG2-CD1 4.36Å; I132-Y142 HydrophobicContact CG2-CE1 3.7Å; I132-Y142 HydrophobicContact CG2-CE2 4.38Å; I132-Y142 PolarHBondContact N-O 3.01Å; I132-Y142 PolarHBondContact O-N 2.93Å; Y142-L144 HydrophobicContact CD2-CD2 4.34Å; Y142-L144 HydrophobicContact CE2-CD2 4.11Å; Y142-L144 HydrophobicContact CE2-CG 4.36Å
143S96.8Very high96.4Very high49 Ų4960.9 Ų60.934%0.34330%0.299SS..EExtended strand (participates in β ladder)trans-133.8142.1176.3-55.20000110.3V130 N131V130-S143 CarbonylContact O-C 3.6Å; V130-S143 WeakPolarHBondContact O-CA 3.22Å; N131-S143 WeakPolarHBondContact OD1-CB 3.15Å; N131-S143 PolarHBondContact OD1-OG 2.9Å
144L97.9Very high96.5Very high5 Ų561.2 Ų61.23%0.02630%0.301CS..EExtended strand (participates in β ladder)trans-97.3127.3168.6-54.9172.8000108.2K129 V130 Y142 L163 F175 G180K129-L144 CarbonylContact C-O 3.59Å; K129-L144 VanDerWaalsContact CA-O 3.25Å; K129-L144 WeakPolarHBondContact CA-O 3.42Å; V130-L144 HydrophobicContact CB-CB 4.25Å; V130-L144 PolarHBondContact N-O 3.31Å; V130-L144 PolarHBondContact O-N 2.85Å; Y142-L144 HydrophobicContact CD2-CD2 4.34Å; Y142-L144 HydrophobicContact CE2-CD2 4.11Å; Y142-L144 HydrophobicContact CE2-CG 4.36Å; L144-L163 HydrophobicContact CD1-CD1 4.3Å; L144-L163 HydrophobicContact CD1-CD2 4.27Å; L144-F175 HydrophobicContact CB-CD1 3.88Å; L144-F175 HydrophobicContact CB-CD2 4.49Å; L144-F175 HydrophobicContact CB-CE1 3.73Å; L144-F175 HydrophobicContact CB-CE2 4.34Å; L144-F175 HydrophobicContact CB-CG 4.26Å; L144-F175 HydrophobicContact CB-CZ 3.95Å; L144-F175 HydrophobicContact CD1-CB 3.95Å; L144-F175 HydrophobicContact CD1-CD1 4.17Å; L144-F175 HydrophobicContact CD1-CD2 4.19Å; L144-F175 HydrophobicContact CD1-CG 3.85Å; L144-F175 HydrophobicContact CD2-CD1 4.19Å; L144-F175 HydrophobicContact CG-CD1 4.31Å; L144-F175 HydrophobicContact CG-CG 4.48Å; L144-G180 WeakPolarHBondContact CD2-O 3.22Å
145D97.3Very high96.5Very high73 Ų7361.6 Ų61.639%0.3930%0.303SS..EExtended strand (participates in β ladder)trans-107.1115.8-174.5-162.6-24.5000110.4K129 R147K129-D145 WeakPolarHBondContact CE-OD2 3.3Å; K129-D145 HydrophobicContact CG-CB 4.45Å; D145-R147 VanDerWaalsContact C-N 3.3Å; D145-R147 WeakPolarHBondContact OD1-CA 3.37Å; D145-R147 PolarHBondContact OD1-N 3.26Å
146T96.6Very high96.6Very high12 Ų1261.6 Ų61.67%0.07430%0.301CS..  trans-81.1-13.9174.769.20000112.4G128 G148 I151 N173 F175G128-T146 WeakPolarHBondContact O-CB 3.44Å; G128-T146 WeakPolarHBondContact O-CG2 3.17Å; G128-T146 PolarHBondContact O-N 2.89Å; G128-T146 PolarHBondContact O-OG1 3.23Å; T146-G148 PolarHBondContact O-N 3.05Å; T146-G148 VanDerWaalsContact O-N 3.16Å; T146-G148 WeakPolarHBondContact OG1-CA 3.43Å; T146-G148 PolarHBondContact OG1-N 3.29Å; T146-I151 HydrophobicContact CG2-CD1 3.91Å; T146-N173 WeakPolarHBondContact CB-ND2 3.4Å; T146-N173 HydrophobicContact CG2-CB 3.92Å; T146-N173 WeakPolarHBondContact CG2-ND2 3.43Å; T146-F175 HydrophobicContact CG2-CE2 3.81Å; T146-F175 HydrophobicContact CG2-CZ 3.6Å
147R93.9Very high96.8Very high231 Ų23153.2 Ų53.287%0.87226%0.262SS*.SBendtrans5422.3-165.8-53.9178.4179175.9-0.1113.3D145D145-R147 VanDerWaalsContact C-N 3.3Å; D145-R147 WeakPolarHBondContact OD1-CA 3.37Å; D145-R147 PolarHBondContact OD1-N 3.26Å
148G95Very high96.9Very high39 Ų3953.9 Ų53.940%0.40227%0.265SS..SBendtrans-107.6-155-175.900000113.3T146T146-G148 PolarHBondContact O-N 3.05Å; T146-G148 VanDerWaalsContact O-N 3.16Å; T146-G148 WeakPolarHBondContact OG1-CA 3.43Å; T146-G148 PolarHBondContact OG1-N 3.29Å
149K97.1Very high97.1Very high117 Ų11755.9 Ų55.951%0.50927%0.271SS..SBendtrans-99.6-174.3179.1-59.8-173-164.3137.60111.2G128 I151 I168 D169G128-K149 WeakPolarHBondContact CA-O 3.41Å; G128-K149 PolarHBondContact N-O 3.21Å; K149-I151 WeakPolarHBondContact O-CD1 3.35Å; K149-I151 PolarHBondContact O-N 2.58Å; K149-I168 HydrophobicContact CB-CG2 3.81Å; K149-I168 HydrophobicContact CD-CG2 4.35Å; K149-D169 HydrophobicContact CD-CB 4.31Å; K149-D169 VanDerWaalsContact CD-OD2 3.23Å; K149-D169 WeakPolarHBondContact CD-OD2 3.25Å; K149-D169 WeakPolarHBondContact CE-OD2 3.46Å; K149-D169 IonicContact NZ-OD2 2.61Å; K149-D169 PolarHBondContact NZ-OD2 2.58Å
150F98Very high97.2Very high32 Ų3250.2 Ų50.214%0.1426%0.255CS..  trans-42.7121.4178.4-171.3-178.3000113.5W110 S125 H126 L152 A167 I168W110-F150 HydrophobicContact CB-CE2 3.75Å; W110-F150 HydrophobicContact CB-CZ 4.19Å; W110-F150 AromaticContact CD2-CE2 3.86Å; W110-F150 HydrophobicContact CD2-CE2 3.86Å; W110-F150 AromaticContact CD2-CZ 3.4Å; W110-F150 HydrophobicContact CD2-CZ 3.4Å; W110-F150 AromaticContact CE2-CZ 3.83Å; W110-F150 HydrophobicContact CE3-CE1 4.46Å; W110-F150 HydrophobicContact CE3-CE2 4.24Å; W110-F150 AromaticContact CE3-CZ 3.49Å; W110-F150 HydrophobicContact CE3-CZ 3.49Å; W110-F150 VanDerWaalsContact CE3-CZ 3.49Å; W110-F150 AromaticContact CG-CE2 3.62Å; W110-F150 HydrophobicContact CG-CE2 3.62Å; W110-F150 AromaticContact CG-CZ 3.71Å; W110-F150 HydrophobicContact CG-CZ 3.71Å; W110-F150 HydrophobicContact CH2-CZ 4.33Å; W110-F150 HydrophobicContact CZ2-CZ 4.3Å; W110-F150 AromaticContact CZ3-CZ 3.94Å; W110-F150 HydrophobicContact CZ3-CZ 3.94Å; S125-F150 WeakPolarHBondContact O-CA 3.06Å; S125-F150 WeakPolarHBondContact O-CD2 3.39Å; H126-F150 HydrophobicContact CB-CD2 4.31Å; H126-F150 HydrophobicContact CB-CG 4.32Å; H126-F150 AromaticContact CD2-CD2 3.75Å; H126-F150 AromaticContact CD2-CE1 3.84Å; H126-F150 AromaticContact CD2-CE2 3.26Å; H126-F150 WeakPolarHBondContact CD2-CE2 3.25Å; H126-F150 AromaticContact CD2-CZ 3.28Å; H126-F150 WeakPolarHBondContact CD2-CZ 3.46Å; H126-F150 AromaticContact NE2-CE1 3.83Å; H126-F150 AromaticContact NE2-CE2 3.77Å; H126-F150 AromaticContact NE2-CZ 3.31Å; H126-F150 VanDerWaalsContact NE2-CZ 3.31Å; H126-F150 WeakPolarHBondContact NE2-CZ 3.3Å; H126-F150 PolarHBondContact O-N 2.92Å; F150-L152 HydrophobicContact CD1-CD2 4.03Å; F150-L152 HydrophobicContact CD2-CD2 4.33Å; F150-L152 HydrophobicContact CE1-CD2 3.85Å; F150-L152 HydrophobicContact CE2-CD2 4.12Å; F150-L152 HydrophobicContact CG-CD2 4.27Å; F150-L152 HydrophobicContact CZ-CD2 3.9Å; F150-A167 CarbonylContact O-C 3.58Å; F150-A167 VanDerWaalsContact O-CA 3.31Å; F150-A167 WeakPolarHBondContact O-CA 3.27Å; F150-I168 HydrophobicContact CB-CB 4.25Å; F150-I168 HydrophobicContact CB-CG2 3.94Å; F150-I168 HydrophobicContact CD1-CD1 4.35Å; F150-I168 PolarHBondContact O-N 3.22Å
151I98.5Very high97.3Very high0 Ų051 Ų510%026%0.258CS..EExtended strand (participates in β ladder)trans-83.6114.2171.6-51.4-53.4000110.3S125 V130 T146 K149 S153 I154 A167S125-I151 PolarHBondContact O-N 2.89Å; V130-I151 HydrophobicContact CG2-CG1 4.44Å; V130-I151 HydrophobicContact CG2-CG2 4.33Å; T146-I151 HydrophobicContact CG2-CD1 3.91Å; K149-I151 WeakPolarHBondContact O-CD1 3.35Å; K149-I151 PolarHBondContact O-N 2.58Å; I151-S153 WeakPolarHBondContact CG2-O 3.04Å; I151-I154 HydrophobicContact CG2-CG2 3.73Å; I151-A167 HydrophobicContact CD1-CB 4.33Å
152L98.5Very high97.5Very high18 Ų1848.8 Ų48.89%0.09425%0.246CC..EExtended strand (participates in β ladder)trans-92.9-31.8-179.2-66.9175.3000112.6W110 T111 F150 G166 I168 P192 I193W110-L152 HydrophobicContact CZ2-CD2 4.34Å; W110-L152 PolarHBondContact NE1-O 2.82Å; T111-L152 WeakPolarHBondContact CG2-O 3.38Å; T111-L152 PolarHBondContact OG1-O 2.83Å; F150-L152 HydrophobicContact CD1-CD2 4.03Å; F150-L152 HydrophobicContact CD2-CD2 4.33Å; F150-L152 HydrophobicContact CE1-CD2 3.85Å; F150-L152 HydrophobicContact CE2-CD2 4.12Å; F150-L152 HydrophobicContact CG-CD2 4.27Å; F150-L152 HydrophobicContact CZ-CD2 3.9Å; L152-G166 PolarHBondContact N-O 3.28Å; L152-I168 HydrophobicContact CD1-CB 4Å; L152-I168 HydrophobicContact CD1-CG1 4.18Å; L152-I168 HydrophobicContact CG-CB 4.31Å; L152-P192 HydrophobicContact CD1-CB 3.64Å; L152-I193 WeakPolarHBondContact CB-O 3.47Å
153S98.6Very high97.6Very high4 Ų445.1 Ų45.13%0.02823%0.232CC..EExtended strand (participates in β ladder)trans-136148.8-177.452.90000111.6I151 S165 G166 I193 R194I151-S153 WeakPolarHBondContact CG2-O 3.04Å; S153-S165 CarbonylContact O-C 3.19Å; S153-S165 VanDerWaalsContact O-CA 3.29Å; S153-S165 WeakPolarHBondContact O-CA 3.33Å; S153-G166 PolarHBondContact N-O 3.16Å; S153-G166 PolarHBondContact O-N 2.73Å; S153-I193 PolarHBondContact OG-O 2.83Å; S153-R194 WeakPolarHBondContact CB-O 3.04Å
154I98.8Very high97.7Very high16 Ų1642.8 Ų42.88%0.08222%0.215CC..EExtended strand (participates in β ladder)trans-143.1150.8176.950.9168000109.5A113 A122 V130 I151 A164A113-I154 HydrophobicContact CB-CD1 4.02Å; A113-I154 HydrophobicContact CB-CG1 4.2Å; A122-I154 HydrophobicContact CB-CD1 3.62Å; A122-I154 WeakPolarHBondContact O-CD1 3.41Å; V130-I154 HydrophobicContact CG1-CG2 4.12Å; V130-I154 HydrophobicContact CG2-CG2 3.99Å; I151-I154 HydrophobicContact CG2-CG2 3.73Å; I154-A164 CarbonylContact C-O 3.55Å; I154-A164 VanDerWaalsContact CA-O 3.25Å; I154-A164 WeakPolarHBondContact CA-O 3.47Å
155A98.8Very high97.8Very high12 Ų1242.5 Ų42.510%0.09921%0.214CC..EExtended strand (participates in β ladder)trans-150141.8168.300000110.6L163 A164 L196 F198A155-L163 WeakPolarHBondContact O-CA 3.18Å; A155-A164 PolarHBondContact N-O 3.42Å; A155-A164 PolarHBondContact O-N 3.44Å; A155-L196 HydrophobicContact CB-CD1 3.37Å; A155-F198 HydrophobicContact CB-CD2 4.09Å; A155-F198 HydrophobicContact CB-CE2 4.45Å; A155-F198 WeakPolarHBondContact O-CE2 3.41Å
156Y98.7Very high97.8Very high22 Ų2239 Ų399%0.08620%0.195CC..EExtended strand (participates in β ladder)trans-81.2144.3163.8-80.8-85.7000109.9A113 F114 A122 L163 I177 F198A113-Y156 HydrophobicContact CB-CD2 4.23Å; F114-Y156 VanDerWaalsContact O-CD2 3.25Å; F114-Y156 WeakPolarHBondContact O-CD2 3.28Å; A122-Y156 HydrophobicContact CB-CD2 4.45Å; A122-Y156 HydrophobicContact CB-CE2 3.49Å; A122-Y156 VanDerWaalsContact CB-CE2 3.49Å; Y156-L163 HydrophobicContact CD1-CD1 4.4Å; Y156-L163 HydrophobicContact CD2-CD1 4.46Å; Y156-L163 HydrophobicContact CE1-CD1 3.91Å; Y156-L163 HydrophobicContact CE2-CD1 4.01Å; Y156-I177 HydrophobicContact CD1-CD1 3.29Å; Y156-I177 HydrophobicContact CD1-CG1 4.41Å; Y156-I177 HydrophobicContact CE1-CD1 3.45Å; Y156-I177 VanDerWaalsContact CE1-CD1 3.45Å; Y156-I177 HydrophobicContact CE1-CG1 4.16Å; Y156-F198 WeakPolarHBondContact O-CD2 3.31Å
157S98.4Very high97.9Very high0 Ų038.6 Ų38.60%019%0.193CC..  trans-71.9139.5164.267.60000109.8P116 D159 G160 K161 Y162P116-S157 VanDerWaalsContact CG-O 3.29Å; P116-S157 WeakPolarHBondContact CG-O 3.35Å; S157-D159 WeakPolarHBondContact CB-OD1 3.26Å; S157-D159 PolarHBondContact O-N 3.1Å; S157-D159 VanDerWaalsContact O-N 3.16Å; S157-D159 PolarHBondContact OG-OD1 2.96Å; S157-G160 WeakPolarHBondContact O-CA 3.44Å; S157-G160 PolarHBondContact O-N 3.25Å; S157-K161 PolarHBondContact OG-N 2.97Å; S157-Y162 PolarHBondContact N-O 3.38Å; S157-Y162 PolarHBondContact OG-N 2.78Å; S157-Y162 PolarHBondContact OG-O 2.99Å
158P97.3Very high98.2Very high60 Ų6031 Ų3139%0.3917%0.169SC..THydrogen-bonded Turntrans-55.3-30.6178.4-31.135.2000114.7G160 S202P158-G160 PolarHBondContact O-N 3.36Å; P158-S202 VanDerWaalsContact CD-OG 3.3Å; P158-S202 WeakPolarHBondContact CD-OG 3.49Å
159D97.5Very high98.3Very high60 Ų6031.5 Ų31.532%0.32116%0.162SC..THydrogen-bonded Turntrans-77.8-2.2175.875.4-8.4000114.3S157 K161 S202S157-D159 WeakPolarHBondContact CB-OD1 3.26Å; S157-D159 PolarHBondContact O-N 3.1Å; S157-D159 VanDerWaalsContact O-N 3.16Å; S157-D159 PolarHBondContact OG-OD1 2.96Å; D159-K161 PolarHBondContact O-N 2.97Å; D159-K161 WeakPolarHBondContact OD1-CB 3.37Å; D159-K161 PolarHBondContact OD1-N 3.04Å; D159-K161 VanDerWaalsContact OD2-CD 3.25Å; D159-K161 WeakPolarHBondContact OD2-CD 3.45Å; D159-K161 WeakPolarHBondContact OD2-CE 3.39Å; D159-K161 WeakPolarHBondContact OD2-CG 3.33Å; D159-K161 IonicContact OD2-NZ 3.18Å; D159-K161 PolarHBondContact OD2-NZ 2.64Å; D159-S202 PolarHBondContact N-OG 2.85Å; D159-S202 VanDerWaalsContact N-OG 3.1Å; D159-S202 PolarHBondContact OD1-OG 2.91Å
160G97.4Very high98.4Very high29 Ų2926 Ų2630%0.29914%0.138SC..SBendtrans71.39.2177.800000115.2S157 P158 I177S157-G160 WeakPolarHBondContact O-CA 3.44Å; S157-G160 PolarHBondContact O-N 3.25Å; P158-G160 PolarHBondContact O-N 3.36Å; G160-I177 WeakPolarHBondContact O-CD1 3.42Å
161K98Very high98.4Very high113 Ų11326.4 Ų26.449%0.49114%0.142SC..SBendtrans-84.2-36.3-178.2-62.9-172.3-164.2119.70113.3S157 D159 I177S157-K161 PolarHBondContact OG-N 2.97Å; D159-K161 PolarHBondContact O-N 2.97Å; D159-K161 WeakPolarHBondContact OD1-CB 3.37Å; D159-K161 PolarHBondContact OD1-N 3.04Å; D159-K161 VanDerWaalsContact OD2-CD 3.25Å; D159-K161 WeakPolarHBondContact OD2-CD 3.45Å; D159-K161 WeakPolarHBondContact OD2-CE 3.39Å; D159-K161 WeakPolarHBondContact OD2-CG 3.33Å; D159-K161 IonicContact OD2-NZ 3.18Å; D159-K161 PolarHBondContact OD2-NZ 2.64Å; K161-I177 PolarHBondContact O-N 3.21Å
162Y98.5Very high98.4Very high55 Ų5526.4 Ų26.422%0.21614%0.142CC..EExtended strand (participates in β ladder)trans-123.6148.4-170.1-51.8-66.9000113.3S157 I174 F175 I177 L183 V219S157-Y162 PolarHBondContact N-O 3.38Å; S157-Y162 PolarHBondContact OG-N 2.78Å; S157-Y162 PolarHBondContact OG-O 2.99Å; Y162-I174 HydrophobicContact CD1-CG2 4.16Å; Y162-I174 HydrophobicContact CG-CG2 4.35Å; Y162-F175 VanDerWaalsContact CA-O 3.22Å; Y162-F175 WeakPolarHBondContact CA-O 3.46Å; Y162-I177 WeakPolarHBondContact O-CD1 3.21Å; Y162-L183 HydrophobicContact CD1-CD1 3.88Å; Y162-L183 HydrophobicContact CE1-CD1 3.59Å; Y162-V219 HydrophobicContact CD2-CG1 3.71Å; Y162-V219 HydrophobicContact CE2-CG1 3.77Å; Y162-V219 HydrophobicContact CG-CG1 4.3Å
163L98.7Very high98.4Very high0 Ų025.8 Ų25.80%014%0.138CC..EExtended strand (participates in β ladder)trans-121.6126.1164.2-175.4151.8000108.4A122 V130 I132 L144 A155 Y156 F175 I177A122-L163 HydrophobicContact CB-CD1 3.72Å; V130-L163 HydrophobicContact CB-CD2 4.47Å; V130-L163 HydrophobicContact CG1-CD1 4.14Å; V130-L163 HydrophobicContact CG1-CD2 4.04Å; V130-L163 HydrophobicContact CG2-CD2 4.19Å; I132-L163 HydrophobicContact CD1-CD1 4.16Å; L144-L163 HydrophobicContact CD1-CD1 4.3Å; L144-L163 HydrophobicContact CD1-CD2 4.27Å; A155-L163 WeakPolarHBondContact O-CA 3.18Å; Y156-L163 HydrophobicContact CD1-CD1 4.4Å; Y156-L163 HydrophobicContact CD2-CD1 4.46Å; Y156-L163 HydrophobicContact CE1-CD1 3.91Å; Y156-L163 HydrophobicContact CE2-CD1 4.01Å; L163-F175 HydrophobicContact CB-CB 4.49Å; L163-F175 HydrophobicContact CD2-CD2 4.24Å; L163-F175 PolarHBondContact N-O 2.83Å; L163-F175 PolarHBondContact O-N 2.87Å; L163-I177 HydrophobicContact CB-CD1 4.15Å; L163-I177 HydrophobicContact CB-CG1 3.97Å
164A98.8Very high98.4Very high0 Ų025.6 Ų25.60%014%0.137CC..EExtended strand (participates in β ladder)trans-101.9146.9173.100000110.6I154 A155 N173 L196 F198 L205I154-A164 CarbonylContact C-O 3.55Å; I154-A164 VanDerWaalsContact CA-O 3.25Å; I154-A164 WeakPolarHBondContact CA-O 3.47Å; A155-A164 PolarHBondContact N-O 3.42Å; A155-A164 PolarHBondContact O-N 3.44Å; A164-N173 CarbonylContact C-O 3.48Å; A164-N173 VanDerWaalsContact CA-O 3.27Å; A164-N173 WeakPolarHBondContact CA-O 3.48Å; A164-L196 HydrophobicContact CB-CD1 3.86Å; A164-L196 HydrophobicContact CB-CD2 4.15Å; A164-F198 HydrophobicContact CB-CE2 3.55Å; A164-F198 HydrophobicContact CB-CZ 3.68Å; A164-L205 HydrophobicContact CB-CD1 3.82Å; A164-L205 HydrophobicContact CB-CD2 3.94Å
165S98.8Very high98.4Very high0 Ų025 Ų250%013%0.134CC..EExtended strand (participates in β ladder)trans-133.8138.3173.872.70000111.4S153 I172 N173 L196S153-S165 CarbonylContact O-C 3.19Å; S153-S165 VanDerWaalsContact O-CA 3.29Å; S153-S165 WeakPolarHBondContact O-CA 3.33Å; S165-I172 CarbonylContact O-C 3.59Å; S165-I172 WeakPolarHBondContact O-CA 3.36Å; S165-N173 PolarHBondContact N-O 2.83Å; S165-N173 PolarHBondContact O-N 3.38Å; S165-N173 WeakPolarHBondContact OG-CB 3.44Å; S165-L196 VanDerWaalsContact C-CD2 3.49Å
166G98.8Very high98.4Very high0 Ų026.1 Ų26.10%014%0.138CC..EExtended strand (participates in β ladder)trans-113127.2176.500000111.3L152 S153 L196L152-G166 PolarHBondContact N-O 3.28Å; S153-G166 PolarHBondContact N-O 3.16Å; S153-G166 PolarHBondContact O-N 2.73Å; G166-L196 VanDerWaalsContact N-CD2 3.34Å
167A98.6Very high98.3Very high3 Ų326.8 Ų26.83%0.02514%0.143CC..EExtended strand (participates in β ladder)trans-97.2164.3-174.800000113.5F150 I151 D169 G170 I171 I193F150-A167 CarbonylContact O-C 3.58Å; F150-A167 VanDerWaalsContact O-CA 3.31Å; F150-A167 WeakPolarHBondContact O-CA 3.27Å; I151-A167 HydrophobicContact CD1-CB 4.33Å; A167-D169 WeakPolarHBondContact CB-OD1 3.46Å; A167-D169 PolarHBondContact O-N 3.38Å; A167-G170 PolarHBondContact O-N 3.02Å; A167-I171 HydrophobicContact CB-CB 4.32Å; A167-I171 WeakPolarHBondContact CB-O 3.29Å; A167-I171 PolarHBondContact N-O 3.35Å; A167-I193 PolarHBondContact O-N 3.43Å; A167-I193 VanDerWaalsContact O-N 3.08Å
168I98.6Very high98.1Very high71 Ų7131.3 Ų31.336%0.36418%0.181SC..THydrogen-bonded Turntrans-61.9-22.7174.9-166.8167.2000113.7K149 F150 L152 P192K149-I168 HydrophobicContact CB-CG2 3.81Å; K149-I168 HydrophobicContact CD-CG2 4.35Å; F150-I168 HydrophobicContact CB-CB 4.25Å; F150-I168 HydrophobicContact CB-CG2 3.94Å; F150-I168 HydrophobicContact CD1-CD1 4.35Å; F150-I168 PolarHBondContact O-N 3.22Å; L152-I168 HydrophobicContact CD1-CB 4Å; L152-I168 HydrophobicContact CD1-CG1 4.18Å; L152-I168 HydrophobicContact CG-CB 4.31Å; I168-P192 HydrophobicContact CG1-CB 4.47Å; I168-P192 HydrophobicContact CG1-CG 4.07Å; I168-P192 WeakPolarHBondContact O-CA 3.45Å; I168-P192 WeakPolarHBondContact O-CD 3.21Å; I168-P192 VanDerWaalsContact O-CG 3.25Å; I168-P192 WeakPolarHBondContact O-CG 3.29Å
169D98.4Very high98.1Very high50 Ų5032.5 Ų32.527%0.26719%0.187SC..THydrogen-bonded Turntrans-105.218.9178.259-7.2000113.5K149 A167 I171K149-D169 HydrophobicContact CD-CB 4.31Å; K149-D169 VanDerWaalsContact CD-OD2 3.23Å; K149-D169 WeakPolarHBondContact CD-OD2 3.25Å; K149-D169 WeakPolarHBondContact CE-OD2 3.46Å; K149-D169 IonicContact NZ-OD2 2.61Å; K149-D169 PolarHBondContact NZ-OD2 2.58Å; A167-D169 WeakPolarHBondContact CB-OD1 3.46Å; A167-D169 PolarHBondContact O-N 3.38Å; D169-I171 VanDerWaalsContact C-N 3.32Å; D169-I171 PolarHBondContact O-N 3.07Å
170G98.4Very high98Very high0 Ų031.1 Ų31.10%019%0.187CC..SBendtrans83.54.5170.300000115.4A167 G188 H189 M191 I193A167-G170 PolarHBondContact O-N 3.02Å; G170-G188 PolarHBondContact O-N 2.95Å; G170-H189 WeakPolarHBondContact CA-O 3.22Å; G170-H189 PolarHBondContact O-N 3.48Å; G170-M191 WeakPolarHBondContact CA-O 3.48Å; G170-M191 PolarHBondContact N-O 2.88Å; G170-I193 WeakPolarHBondContact O-CD1 3.32Å
171I98.7Very high98Very high42 Ų4236.3 Ų36.322%0.21520%0.201CC..EExtended strand (participates in β ladder)trans-79.9135175.7-58.3-58.7000110.7A167 D169 T185 E187A167-I171 HydrophobicContact CB-CB 4.32Å; A167-I171 WeakPolarHBondContact CB-O 3.29Å; A167-I171 PolarHBondContact N-O 3.35Å; D169-I171 VanDerWaalsContact C-N 3.32Å; D169-I171 PolarHBondContact O-N 3.07Å; I171-T185 HydrophobicContact CG2-CG2 3.57Å; I171-E187 HydrophobicContact CD1-CB 4.48Å; I171-E187 HydrophobicContact CD1-CG 4Å
172I98.8Very high98Very high0 Ų034.1 Ų34.10%019%0.194CC..EExtended strand (participates in β ladder)trans-105.8135.5171.1-55.4159.7000108.2S165 I174 T185 L186 I193 L205 T207 Y217S165-I172 CarbonylContact O-C 3.59Å; S165-I172 WeakPolarHBondContact O-CA 3.36Å; I172-I174 HydrophobicContact CG2-CG1 4.48Å; I172-T185 CarbonylContact O-C 3.57Å; I172-T185 WeakPolarHBondContact O-CA 3.24Å; I172-L186 HydrophobicContact CB-CB 4.16Å; I172-L186 HydrophobicContact CG2-CD1 4.48Å; I172-L186 PolarHBondContact N-O 3.09Å; I172-L186 PolarHBondContact O-N 3.46Å; I172-I193 HydrophobicContact CD1-CD1 4.16Å; I172-I193 HydrophobicContact CG1-CD1 3.39Å; I172-L205 HydrophobicContact CG2-CD2 3.85Å; I172-T207 HydrophobicContact CD1-CG2 3.64Å; I172-T207 HydrophobicContact CG1-CG2 4.21Å; I172-Y217 HydrophobicContact CD1-CD2 4.11Å; I172-Y217 HydrophobicContact CD1-CE2 3.49Å; I172-Y217 VanDerWaalsContact CD1-CE2 3.49Å
173N98.8Very high97.9Very high4 Ų435 Ų352%0.02120%0.203CC..EExtended strand (participates in β ladder)trans-121.1138.2170.4-63.7-79.3000110T146 A164 S165 F175 L182 H184 T185T146-N173 WeakPolarHBondContact CB-ND2 3.4Å; T146-N173 HydrophobicContact CG2-CB 3.92Å; T146-N173 WeakPolarHBondContact CG2-ND2 3.43Å; A164-N173 CarbonylContact C-O 3.48Å; A164-N173 VanDerWaalsContact CA-O 3.27Å; A164-N173 WeakPolarHBondContact CA-O 3.48Å; S165-N173 PolarHBondContact N-O 2.83Å; S165-N173 PolarHBondContact O-N 3.38Å; S165-N173 WeakPolarHBondContact OG-CB 3.44Å; N173-F175 HydrophobicContact CB-CD2 4.45Å; N173-F175 HydrophobicContact CB-CE2 3.76Å; N173-F175 HydrophobicContact CB-CZ 4.29Å; N173-L182 HydrophobicContact CB-CD1 3.65Å; N173-H184 CarbonylContact C-O 3.49Å; N173-H184 WeakPolarHBondContact CA-O 3.32Å; N173-T185 WeakPolarHBondContact OD1-CG2 3.48Å; N173-T185 PolarHBondContact OD1-OG1 3.04Å
174I98.6Very high97.9Very high1 Ų138.2 Ų38.21%0.00522%0.217CC..EExtended strand (participates in β ladder)trans-118.1122.3175.8-55.4177.9000108.3Y162 I172 L183 H184 L186 L205Y162-I174 HydrophobicContact CD1-CG2 4.16Å; Y162-I174 HydrophobicContact CG-CG2 4.35Å; I172-I174 HydrophobicContact CG2-CG1 4.48Å; I174-L183 WeakPolarHBondContact O-CB 3.41Å; I174-L183 PolarHBondContact O-N 2.8Å; I174-H184 HydrophobicContact CB-CB 4.27Å; I174-H184 PolarHBondContact N-O 3.5Å; I174-H184 PolarHBondContact O-N 3.49Å; I174-L186 HydrophobicContact CD1-CD1 4.31Å; I174-L205 HydrophobicContact CD1-CD2 4.3Å; I174-L205 HydrophobicContact CG1-CD2 4.49Å
175F98.6Very high97.9Very high2 Ų242.1 Ų42.11%0.00924%0.241CC..EExtended strand (participates in β ladder)trans-107.7145.1179.7-65.7-91.2000111L144 T146 Y162 L163 N173 K181 L182L144-F175 HydrophobicContact CB-CD1 3.88Å; L144-F175 HydrophobicContact CB-CD2 4.49Å; L144-F175 HydrophobicContact CB-CE1 3.73Å; L144-F175 HydrophobicContact CB-CE2 4.34Å; L144-F175 HydrophobicContact CB-CG 4.26Å; L144-F175 HydrophobicContact CB-CZ 3.95Å; L144-F175 HydrophobicContact CD1-CB 3.95Å; L144-F175 HydrophobicContact CD1-CD1 4.17Å; L144-F175 HydrophobicContact CD1-CD2 4.19Å; L144-F175 HydrophobicContact CD1-CG 3.85Å; L144-F175 HydrophobicContact CD2-CD1 4.19Å; L144-F175 HydrophobicContact CG-CD1 4.31Å; L144-F175 HydrophobicContact CG-CG 4.48Å; T146-F175 HydrophobicContact CG2-CE2 3.81Å; T146-F175 HydrophobicContact CG2-CZ 3.6Å; Y162-F175 VanDerWaalsContact CA-O 3.22Å; Y162-F175 WeakPolarHBondContact CA-O 3.46Å; L163-F175 HydrophobicContact CB-CB 4.49Å; L163-F175 HydrophobicContact CD2-CD2 4.24Å; L163-F175 PolarHBondContact N-O 2.83Å; L163-F175 PolarHBondContact O-N 2.87Å; N173-F175 HydrophobicContact CB-CD2 4.45Å; N173-F175 HydrophobicContact CB-CE2 3.76Å; N173-F175 HydrophobicContact CB-CZ 4.29Å; F175-K181 CarbonylContact C-O 3.55Å; F175-K181 VanDerWaalsContact CA-O 3.32Å; F175-K181 WeakPolarHBondContact CA-O 3.34Å; F175-L182 HydrophobicContact CD1-CB 4.02Å; F175-L182 HydrophobicContact CD1-CD1 4.2Å; F175-L182 HydrophobicContact CD2-CD1 4.5Å; F175-L182 HydrophobicContact CE1-CB 3.76Å; F175-L182 HydrophobicContact CE1-CD1 3.85Å; F175-L182 HydrophobicContact CE1-CG 4.35Å; F175-L182 HydrophobicContact CE2-CD1 4.19Å; F175-L182 HydrophobicContact CZ-CD1 3.86Å
176D97.9Very high97.8Very high37 Ų3743.1 Ų43.120%0.19825%0.247CC..EExtended strand (participates in β ladder)trans-81.3120162.3179-87.1000108.8A178 T179 G180 K181 L183D176-A178 PolarHBondContact OD1-N 2.96Å; D176-T179 WeakPolarHBondContact CB-OG1 3.33Å; D176-T179 VanDerWaalsContact OD1-CB 3.28Å; D176-T179 WeakPolarHBondContact OD1-CB 3.38Å; D176-T179 WeakPolarHBondContact OD1-CG2 3.2Å; D176-T179 PolarHBondContact OD1-N 3.12Å; D176-T179 PolarHBondContact OD1-OG1 3.35Å; D176-G180 VanDerWaalsContact O-CA 3.23Å; D176-G180 WeakPolarHBondContact O-CA 3.42Å; D176-G180 PolarHBondContact O-N 2.83Å; D176-K181 PolarHBondContact N-O 3Å; D176-K181 PolarHBondContact O-N 3.23Å; D176-L183 HydrophobicContact CB-CD1 3.86Å; D176-L183 HydrophobicContact CB-CD2 4.02Å; D176-L183 HydrophobicContact CB-CG 3.88Å
177I95.9Very high97.7Very high35 Ų3551.9 Ų51.918%0.17929%0.287CS..THydrogen-bonded Turntrans-70.8-38.7-175.3-69.3166000111.3Y156 G160 K161 Y162 L163 T179Y156-I177 HydrophobicContact CD1-CD1 3.29Å; Y156-I177 HydrophobicContact CD1-CG1 4.41Å; Y156-I177 HydrophobicContact CE1-CD1 3.45Å; Y156-I177 VanDerWaalsContact CE1-CD1 3.45Å; Y156-I177 HydrophobicContact CE1-CG1 4.16Å; G160-I177 WeakPolarHBondContact O-CD1 3.42Å; K161-I177 PolarHBondContact O-N 3.21Å; Y162-I177 WeakPolarHBondContact O-CD1 3.21Å; L163-I177 HydrophobicContact CB-CD1 4.15Å; L163-I177 HydrophobicContact CB-CG1 3.97Å; I177-T179 VanDerWaalsContact C-N 3.3Å; I177-T179 PolarHBondContact O-N 3.19Å
178A95.5Very high97.5Very high96 Ų9652 Ų5279%0.79329%0.29SS*.THydrogen-bonded Turntrans-64.8-35.3-175.400000112.5D176D176-A178 PolarHBondContact OD1-N 2.96Å
179T96.4Very high97.5Very high84 Ų8449.4 Ų49.452%0.51528%0.276SS..THydrogen-bonded Turntrans-104.9-14.7-178.165.20000113.5D176 I177 K181D176-T179 WeakPolarHBondContact CB-OG1 3.33Å; D176-T179 VanDerWaalsContact OD1-CB 3.28Å; D176-T179 WeakPolarHBondContact OD1-CB 3.38Å; D176-T179 WeakPolarHBondContact OD1-CG2 3.2Å; D176-T179 PolarHBondContact OD1-N 3.12Å; D176-T179 PolarHBondContact OD1-OG1 3.35Å; I177-T179 VanDerWaalsContact C-N 3.3Å; I177-T179 PolarHBondContact O-N 3.19Å; T179-K181 PolarHBondContact O-N 3.05Å; T179-K181 PolarHBondContact OG1-N 2.82Å
180G95.6Very high97.5Very high31 Ų3151.4 Ų51.432%0.3230%0.299SS..THydrogen-bonded Turntrans6817-174.700000114.1L144 D176L144-G180 WeakPolarHBondContact CD2-O 3.22Å; D176-G180 VanDerWaalsContact O-CA 3.23Å; D176-G180 WeakPolarHBondContact O-CA 3.42Å; D176-G180 PolarHBondContact O-N 2.83Å
181K97.2Very high97.5Very high138 Ų13855 Ų5560%0.632%0.317SS*.EExtended strand (participates in β ladder)trans-92.3141.4-175.9-68.9-177.3179.8178.20111.7F175 D176 T179 L183F175-K181 CarbonylContact C-O 3.55Å; F175-K181 VanDerWaalsContact CA-O 3.32Å; F175-K181 WeakPolarHBondContact CA-O 3.34Å; D176-K181 PolarHBondContact N-O 3Å; D176-K181 PolarHBondContact O-N 3.23Å; T179-K181 PolarHBondContact O-N 3.05Å; T179-K181 PolarHBondContact OG1-N 2.82Å; K181-L183 PolarHBondContact O-N 3.36Å
182L98.1Very high97.5Very high68 Ų6854.2 Ų54.236%0.35632%0.315SS..EExtended strand (participates in β ladder)trans-69.5117.2167.3-179.561.1000109.2N173 F175 H184N173-L182 HydrophobicContact CB-CD1 3.65Å; F175-L182 HydrophobicContact CD1-CB 4.02Å; F175-L182 HydrophobicContact CD1-CD1 4.2Å; F175-L182 HydrophobicContact CD2-CD1 4.5Å; F175-L182 HydrophobicContact CE1-CB 3.76Å; F175-L182 HydrophobicContact CE1-CD1 3.85Å; F175-L182 HydrophobicContact CE1-CG 4.35Å; F175-L182 HydrophobicContact CE2-CD1 4.19Å; F175-L182 HydrophobicContact CZ-CD1 3.86Å; L182-H184 WeakPolarHBondContact CD1-O 3.5Å
183L97.6Very high97.5Very high74 Ų7454.2 Ų54.239%0.38732%0.315SS..EExtended strand (participates in β ladder)trans-90.4-47.8178.5-64.5-178.3000111.6Y162 I174 D176 K181Y162-L183 HydrophobicContact CD1-CD1 3.88Å; Y162-L183 HydrophobicContact CE1-CD1 3.59Å; I174-L183 WeakPolarHBondContact O-CB 3.41Å; I174-L183 PolarHBondContact O-N 2.8Å; D176-L183 HydrophobicContact CB-CD1 3.86Å; D176-L183 HydrophobicContact CB-CD2 4.02Å; D176-L183 HydrophobicContact CB-CG 3.88Å; K181-L183 PolarHBondContact O-N 3.36Å
184H97.9Very high97.5Very high66 Ų6657.5 Ų57.531%0.30633%0.327SS..EExtended strand (participates in β ladder)trans-138.9142-173.6-57-64.5000111.4N173 I174 L182 L186 A222N173-H184 CarbonylContact C-O 3.49Å; N173-H184 WeakPolarHBondContact CA-O 3.32Å; I174-H184 HydrophobicContact CB-CB 4.27Å; I174-H184 PolarHBondContact N-O 3.5Å; I174-H184 PolarHBondContact O-N 3.49Å; L182-H184 WeakPolarHBondContact CD1-O 3.5Å; H184-L186 HydrophobicContact CB-CD2 4.25Å; H184-A222 HydrophobicContact CB-CB 3.87Å
185T98.1Very high97.5Very high82 Ų8257.9 Ų57.950%0.50333%0.33SS..EExtended strand (participates in β ladder)trans-122.9120.4167.3-61.10000107.3I171 I172 N173I171-T185 HydrophobicContact CG2-CG2 3.57Å; I172-T185 CarbonylContact O-C 3.57Å; I172-T185 WeakPolarHBondContact O-CA 3.24Å; N173-T185 WeakPolarHBondContact OD1-CG2 3.48Å; N173-T185 PolarHBondContact OD1-OG1 3.04Å
186L98.1Very high97.5Very high22 Ų2258.2 Ų58.212%0.11533%0.332CS..EExtended strand (participates in β ladder)trans-114.5127.7-176.1-44.2175.7000109.2I172 I174 H184 G188 Y217 A222I172-L186 HydrophobicContact CB-CB 4.16Å; I172-L186 HydrophobicContact CG2-CD1 4.48Å; I172-L186 PolarHBondContact N-O 3.09Å; I172-L186 PolarHBondContact O-N 3.46Å; I174-L186 HydrophobicContact CD1-CD1 4.31Å; H184-L186 HydrophobicContact CB-CD2 4.25Å; L186-G188 PolarHBondContact O-N 3.08Å; L186-Y217 HydrophobicContact CD1-CD1 3.72Å; L186-Y217 HydrophobicContact CD1-CE1 4.04Å; L186-Y217 HydrophobicContact CD1-CG 4.2Å; L186-A222 HydrophobicContact CD2-CB 3.87Å; L186-A222 VanDerWaalsContact CD2-O 3.29Å; L186-A222 WeakPolarHBondContact CD2-O 3.44Å
187E96.9Very high97.5Very high183 Ų18357.9 Ų57.986%0.85533%0.331SS*.EExtended strand (participates in β ladder)trans-73.782.5165.6-66-177.317800108.2I171I171-E187 HydrophobicContact CD1-CB 4.48Å; I171-E187 HydrophobicContact CD1-CG 4Å
188G94.2Very high97.7Very high7 Ų756.6 Ų56.67%0.07232%0.324CS..  trans-83.8-55.3-166.300000113.1G170 L186 K215 Y217G170-G188 PolarHBondContact O-N 2.95Å; L186-G188 PolarHBondContact O-N 3.08Å; G188-K215 WeakPolarHBondContact O-CD 3.46Å; G188-K215 WeakPolarHBondContact O-CE 3.49Å; G188-Y217 WeakPolarHBondContact CA-OH 3.14Å; G188-Y217 PolarHBondContact O-OH 2.9Å
189H98.4Very high97.8Very high15 Ų1552.1 Ų52.17%0.06929%0.287CS..  trans-128.5162.7-174.3-72.2-90.4000110.7G170 I193 T207 S209 D211G170-H189 WeakPolarHBondContact CA-O 3.22Å; G170-H189 PolarHBondContact O-N 3.48Å; H189-I193 HydrophobicContact CB-CD1 4.46Å; H189-I193 HydrophobicContact CB-CG1 4.16Å; H189-T207 PolarHBondContact NE2-OG1 3.44Å; H189-S209 VanDerWaalsContact CE1-CB 3.49Å; H189-S209 WeakPolarHBondContact CE1-CB 3.46Å; H189-S209 VanDerWaalsContact CG-CB 3.48Å; H189-S209 WeakPolarHBondContact ND1-CB 3.31Å; H189-S209 PolarHBondContact ND1-OG 3.34Å; H189-D211 VanDerWaalsContact CB-OD2 3.29Å; H189-D211 WeakPolarHBondContact CB-OD2 3.48Å; H189-D211 IonicContact CE1-OD1 3.25Å; H189-D211 IonicContact CE1-OD2 2.76Å; H189-D211 IonicContact CG-OD2 2.73Å; H189-D211 IonicContact ND1-OD1 3.43Å; H189-D211 PolarHBondContact ND1-OD1 3.16Å; H189-D211 IonicContact ND1-OD2 3.84Å; H189-D211 PolarHBondContact ND1-OD2 3.23Å
190A96.9Very high97.8Very high93 Ų9350 Ų5077%0.76927%0.274SS*.SBendtrans-91.4-6.4174.300000112.8
191M98.7Very high97.9Very high75 Ų7551.7 Ų51.737%0.36928%0.276SS..SBendtrans-137168-170.8-71.5-165.874.100110.4G170 I193 S209 D210 D211G170-M191 WeakPolarHBondContact CA-O 3.48Å; G170-M191 PolarHBondContact N-O 2.88Å; M191-I193 PolarHBondContact O-N 2.92Å; M191-S209 PolarHBondContact O-OG 3.32Å; M191-D210 HydrophobicContact CB-CB 3.96Å; M191-D210 HydrophobicContact CE-CB 3.75Å; M191-D210 HydrophobicContact SD-CB 4.41Å; M191-D211 HydrophobicContact CB-CB 4Å; M191-D211 HydrophobicContact CG-CB 4.07Å; M191-D211 HydrophobicContact SD-CB 4.05Å
192P98.8Very high97.9Very high26 Ų2645.2 Ų45.217%0.16925%0.249CC..  trans-49.4133.6-178.8-29.932.1000114.7L152 I168 S209 D210L152-P192 HydrophobicContact CD1-CB 3.64Å; I168-P192 HydrophobicContact CG1-CB 4.47Å; I168-P192 HydrophobicContact CG1-CG 4.07Å; I168-P192 WeakPolarHBondContact O-CA 3.45Å; I168-P192 WeakPolarHBondContact O-CD 3.21Å; I168-P192 VanDerWaalsContact O-CG 3.25Å; I168-P192 WeakPolarHBondContact O-CG 3.29Å; P192-S209 VanDerWaalsContact O-CA 3.23Å; P192-S209 WeakPolarHBondContact O-CA 3.37Å; P192-S209 PolarHBondContact O-OG 2.93Å; P192-D210 HydrophobicContact CB-CB 4.46Å; P192-D210 HydrophobicContact CG-CB 4.47Å; P192-D210 PolarHBondContact O-N 2.96Å
193I98.9Very high97.9Very high0 Ų045.9 Ų45.90%025%0.25CC..EExtended strand (participates in β ladder)trans-93.499.8172.8-58.3172.8000109.2L152 S153 A167 G170 I172 H189 M191 A208L152-I193 WeakPolarHBondContact CB-O 3.47Å; S153-I193 PolarHBondContact OG-O 2.83Å; A167-I193 PolarHBondContact O-N 3.43Å; A167-I193 VanDerWaalsContact O-N 3.08Å; G170-I193 WeakPolarHBondContact O-CD1 3.32Å; I172-I193 HydrophobicContact CD1-CD1 4.16Å; I172-I193 HydrophobicContact CG1-CD1 3.39Å; H189-I193 HydrophobicContact CB-CD1 4.46Å; H189-I193 HydrophobicContact CB-CG1 4.16Å; M191-I193 PolarHBondContact O-N 2.92Å; I193-A208 CarbonylContact C-O 3.59Å; I193-A208 WeakPolarHBondContact CA-O 3.46Å; I193-A208 WeakPolarHBondContact CG2-O 3.5Å
194R98.7Very high97.9Very high72 Ų7244.5 Ų44.527%0.27224%0.242SC..EExtended strand (participates in β ladder)trans-77-27.6-176.5-69.7-170.6-178.7-81.5-17.1114S153 A208 D210S153-R194 WeakPolarHBondContact CB-O 3.04Å; R194-A208 PolarHBondContact N-O 2.89Å; R194-D210 WeakPolarHBondContact CD-OD1 3.46Å; R194-D210 WeakPolarHBondContact CG-OD1 3.26Å; R194-D210 IonicContact CZ-OD1 3.09Å; R194-D210 IonicContact CZ-OD2 3.95Å; R194-D210 IonicContact NE-OD1 3.86Å; R194-D210 PolarHBondContact NE-OD1 2.94Å; R194-D210 IonicContact NE-OD2 3.39Å; R194-D210 PolarHBondContact NE-OD2 2.78Å; R194-D210 IonicContact NH2-OD1 3.46Å; R194-D210 IonicContact NH2-OD2 3.51Å; R194-D210 PolarHBondContact NH2-OD2 3.01Å
195S98.8Very high97.9Very high10 Ų1041.3 Ų41.37%0.0723%0.228CC..EExtended strand (participates in β ladder)trans-151146.6-179.3-175.40000110.9A208 L236 N237 V238S195-A208 PolarHBondContact O-N 2.82Å; S195-L236 WeakPolarHBondContact CB-O 3.17Å; S195-N237 PolarHBondContact OG-ND2 3.47Å; S195-V238 PolarHBondContact OG-N 2.9Å
196L98.8Very high97.9Very high9 Ų937.4 Ų37.45%0.04720%0.204CC..EExtended strand (participates in β ladder)trans-145.8155.6168.256.673000109.9A155 A164 S165 G166 L205 V206 T207A155-L196 HydrophobicContact CB-CD1 3.37Å; A164-L196 HydrophobicContact CB-CD1 3.86Å; A164-L196 HydrophobicContact CB-CD2 4.15Å; S165-L196 VanDerWaalsContact C-CD2 3.49Å; G166-L196 VanDerWaalsContact N-CD2 3.34Å; L196-L205 HydrophobicContact CB-CD1 4.27Å; L196-L205 HydrophobicContact CD1-CD1 4.23Å; L196-V206 CarbonylContact C-O 3.57Å; L196-V206 WeakPolarHBondContact CA-O 3.49Å; L196-V206 WeakPolarHBondContact CB-O 3.2Å; L196-T207 HydrophobicContact CB-CG2 3.86Å
197T98.8Very high98Very high30 Ų3036.4 Ų36.418%0.18420%0.198CC..EExtended strand (participates in β ladder)trans-154.7143.3-179.2-174.40000110.5V206 V238 F240T197-V206 HydrophobicContact CG2-CB 4.26Å; T197-V206 PolarHBondContact N-O 3.26Å; T197-V206 PolarHBondContact O-N 3.4Å; T197-V238 HydrophobicContact CG2-CB 4.16Å; T197-V238 HydrophobicContact CG2-CG2 3.95Å; T197-F240 HydrophobicContact CG2-CD2 3.64Å; T197-F240 HydrophobicContact CG2-CE2 4.14Å
198F98.6Very high98.1Very high7 Ų727.7 Ų27.73%0.03116%0.158CC..EExtended strand (participates in β ladder)trans-82.9147.9172.2-76.2-89.4000110.4A155 Y156 A164 L204 L205 V219 F240A155-F198 HydrophobicContact CB-CD2 4.09Å; A155-F198 HydrophobicContact CB-CE2 4.45Å; A155-F198 WeakPolarHBondContact O-CE2 3.41Å; Y156-F198 WeakPolarHBondContact O-CD2 3.31Å; A164-F198 HydrophobicContact CB-CE2 3.55Å; A164-F198 HydrophobicContact CB-CZ 3.68Å; F198-L204 CarbonylContact C-O 3.58Å; F198-L204 WeakPolarHBondContact CA-O 3.44Å; F198-L205 HydrophobicContact CD1-CD1 4.4Å; F198-L205 HydrophobicContact CD2-CD1 4.19Å; F198-L205 HydrophobicContact CE1-CD1 4.36Å; F198-L205 HydrophobicContact CE2-CD1 4.15Å; F198-L205 HydrophobicContact CG-CD1 4.33Å; F198-L205 HydrophobicContact CZ-CD1 4.24Å; F198-V219 HydrophobicContact CD1-CG2 3.81Å; F198-V219 HydrophobicContact CE1-CB 4.48Å; F198-V219 HydrophobicContact CE1-CG1 3.99Å; F198-V219 HydrophobicContact CE1-CG2 3.59Å; F198-F240 VanDerWaalsContact C-CD2 3.47Å; F198-F240 VanDerWaalsContact O-CD2 3.24Å; F198-F240 WeakPolarHBondContact O-CD2 3.29Å
199S98.1Very high98.3Very high2 Ų227.3 Ų27.31%0.01415%0.154CC..  trans-63.4156.9165.956.30000110.8D201 S202 Q203 L204S199-D201 WeakPolarHBondContact CB-OD1 3.46Å; S199-D201 PolarHBondContact O-N 3.14Å; S199-D201 VanDerWaalsContact O-N 3.13Å; S199-D201 PolarHBondContact OG-OD1 2.83Å; S199-S202 WeakPolarHBondContact O-CA 3.48Å; S199-S202 PolarHBondContact O-N 2.86Å; S199-Q203 PolarHBondContact OG-N 3.08Å; S199-L204 PolarHBondContact N-O 3.09Å; S199-L204 PolarHBondContact OG-N 3.38Å; S199-L204 PolarHBondContact OG-O 2.88Å
200P97.1Very high98.3Very high39 Ų3927.1 Ų27.125%0.25315%0.154SC..THydrogen-bonded Turntrans-62.1-24.2-177-19.430.4000113.9S202 F240 S241P200-S202 VanDerWaalsContact C-N 3.33Å; P200-F240 HydrophobicContact CG-CB 4.36Å; P200-S241 WeakPolarHBondContact CG-O 3.48Å
201D96.9Very high98.4Very high68 Ų6824.4 Ų24.436%0.36413%0.126SC..THydrogen-bonded Turntrans-87.53.6172.762.33.7000114.1S199 Q203 H244S199-D201 WeakPolarHBondContact CB-OD1 3.46Å; S199-D201 PolarHBondContact O-N 3.14Å; S199-D201 VanDerWaalsContact O-N 3.13Å; S199-D201 PolarHBondContact OG-OD1 2.83Å; D201-Q203 HydrophobicContact CB-CG 4.19Å; D201-Q203 PolarHBondContact O-N 2.84Å; D201-Q203 VanDerWaalsContact O-N 3.14Å; D201-Q203 PolarHBondContact O-NE2 2.81Å; D201-Q203 PolarHBondContact OD1-N 3.45Å; D201-Q203 VanDerWaalsContact OD1-N 3.09Å; D201-H244 PolarHBondContact N-CE1 3.13Å; D201-H244 PolarHBondContact N-ND1 2.53Å
202S97.8Very high98.3Very high2 Ų221.4 Ų21.41%0.01411%0.114CC..SBendtrans6015.3-178.2-51.30000115.1P158 D159 S199 P200P158-S202 VanDerWaalsContact CD-OG 3.3Å; P158-S202 WeakPolarHBondContact CD-OG 3.49Å; D159-S202 PolarHBondContact N-OG 2.85Å; D159-S202 VanDerWaalsContact N-OG 3.1Å; D159-S202 PolarHBondContact OD1-OG 2.91Å; S199-S202 WeakPolarHBondContact O-CA 3.48Å; S199-S202 PolarHBondContact O-N 2.86Å; P200-S202 VanDerWaalsContact C-N 3.33Å
203Q96.9Very high98.3Very high81 Ų8125.3 Ų25.338%0.37913%0.126SC..SBendtrans-88.6-29.7-177.8-60-49.6-62.100113.5S199 D201 V219S199-Q203 PolarHBondContact OG-N 3.08Å; D201-Q203 HydrophobicContact CB-CG 4.19Å; D201-Q203 PolarHBondContact O-N 2.84Å; D201-Q203 VanDerWaalsContact O-N 3.14Å; D201-Q203 PolarHBondContact O-NE2 2.81Å; D201-Q203 PolarHBondContact OD1-N 3.45Å; D201-Q203 VanDerWaalsContact OD1-N 3.09Å; Q203-V219 WeakPolarHBondContact O-CB 3.2Å; Q203-V219 WeakPolarHBondContact O-CG2 3.4Å; Q203-V219 PolarHBondContact O-N 2.9Å
204L97.9Very high98.3Very high45 Ų4525.4 Ų25.424%0.23613%0.127CC..EExtended strand (participates in β ladder)trans-113.1145.7-179.8-57.6178000110.8F198 S199 I216 Y217 F240F198-L204 CarbonylContact C-O 3.58Å; F198-L204 WeakPolarHBondContact CA-O 3.44Å; S199-L204 PolarHBondContact N-O 3.09Å; S199-L204 PolarHBondContact OG-N 3.38Å; S199-L204 PolarHBondContact OG-O 2.88Å; L204-I216 HydrophobicContact CB-CG2 4.19Å; L204-I216 HydrophobicContact CD1-CG2 4.17Å; L204-I216 HydrophobicContact CD2-CG2 4.12Å; L204-I216 HydrophobicContact CG-CG2 4.4Å; L204-Y217 CarbonylContact C-O 3.52Å; L204-Y217 VanDerWaalsContact CA-O 3.29Å; L204-Y217 WeakPolarHBondContact CA-O 3.43Å; L204-F240 HydrophobicContact CB-CZ 4.32Å
205L98.6Very high98.3Very high0 Ų023.6 Ų23.60%012%0.121CC..EExtended strand (participates in β ladder)trans-117.6121.2167.2176.769.1000108.4A164 I172 I174 L196 F198 T207 I216 Y217 V219A164-L205 HydrophobicContact CB-CD1 3.82Å; A164-L205 HydrophobicContact CB-CD2 3.94Å; I172-L205 HydrophobicContact CG2-CD2 3.85Å; I174-L205 HydrophobicContact CD1-CD2 4.3Å; I174-L205 HydrophobicContact CG1-CD2 4.49Å; L196-L205 HydrophobicContact CB-CD1 4.27Å; L196-L205 HydrophobicContact CD1-CD1 4.23Å; F198-L205 HydrophobicContact CD1-CD1 4.4Å; F198-L205 HydrophobicContact CD2-CD1 4.19Å; F198-L205 HydrophobicContact CE1-CD1 4.36Å; F198-L205 HydrophobicContact CE2-CD1 4.15Å; F198-L205 HydrophobicContact CG-CD1 4.33Å; F198-L205 HydrophobicContact CZ-CD1 4.24Å; L205-T207 HydrophobicContact CD2-CG2 4.33Å; L205-T207 HydrophobicContact CG-CG2 4.16Å; L205-I216 CarbonylContact O-C 3.59Å; L205-I216 WeakPolarHBondContact O-CA 3.5Å; L205-Y217 PolarHBondContact N-O 3.1Å; L205-Y217 PolarHBondContact O-N 2.99Å; L205-V219 HydrophobicContact CB-CG2 3.97Å
206V98.8Very high98.3Very high0 Ų023.2 Ų23.20%012%0.118CC..EExtended strand (participates in β ladder)trans-102.1132.5174.9175.60000109L196 T197 I214 K215 I216 V238 F240 F247L196-V206 CarbonylContact C-O 3.57Å; L196-V206 WeakPolarHBondContact CA-O 3.49Å; L196-V206 WeakPolarHBondContact CB-O 3.2Å; T197-V206 HydrophobicContact CG2-CB 4.26Å; T197-V206 PolarHBondContact N-O 3.26Å; T197-V206 PolarHBondContact O-N 3.4Å; V206-I214 HydrophobicContact CG1-CG2 3.48Å; V206-I214 VanDerWaalsContact CG1-CG2 3.48Å; V206-K215 CarbonylContact C-O 3.58Å; V206-K215 WeakPolarHBondContact CA-O 3.35Å; V206-I216 HydrophobicContact CG2-CG1 4.14Å; V206-I216 HydrophobicContact CG2-CG2 4.27Å; V206-V238 HydrophobicContact CG1-CB 4.12Å; V206-V238 HydrophobicContact CG1-CG1 3.97Å; V206-V238 HydrophobicContact CG1-CG2 4.22Å; V206-F240 HydrophobicContact CB-CE2 3.83Å; V206-F240 HydrophobicContact CB-CZ 4.31Å; V206-F240 HydrophobicContact CG2-CD2 4.4Å; V206-F240 HydrophobicContact CG2-CE1 4.4Å; V206-F240 HydrophobicContact CG2-CE2 3.26Å; V206-F240 HydrophobicContact CG2-CZ 3.26Å; V206-F247 HydrophobicContact CG1-CD2 4.27Å; V206-F247 HydrophobicContact CG1-CE2 4.18Å
207T98.9Very high98.3Very high0 Ų023.3 Ų23.30%012%0.118CC..EExtended strand (participates in β ladder)trans-124.3143.818060.70000111.3I172 H189 L196 L205 I214 K215 Y217I172-T207 HydrophobicContact CD1-CG2 3.64Å; I172-T207 HydrophobicContact CG1-CG2 4.21Å; H189-T207 PolarHBondContact NE2-OG1 3.44Å; L196-T207 HydrophobicContact CB-CG2 3.86Å; L205-T207 HydrophobicContact CD2-CG2 4.33Å; L205-T207 HydrophobicContact CG-CG2 4.16Å; T207-I214 CarbonylContact O-C 3.5Å; T207-I214 VanDerWaalsContact O-CA 3.26Å; T207-I214 WeakPolarHBondContact O-CA 3.47Å; T207-K215 PolarHBondContact N-O 2.88Å; T207-K215 PolarHBondContact O-N 3.34Å; T207-K215 PolarHBondContact OG1-O 2.96Å; T207-Y217 HydrophobicContact CG2-CD2 4.37Å; T207-Y217 HydrophobicContact CG2-CE2 4.28Å
208A98.8Very high98.2Very high0 Ų023.5 Ų23.50%012%0.118CC..EExtended strand (participates in β ladder)trans-126.3131.7-178.100000110.4I193 R194 S195 V235 V238I193-A208 CarbonylContact C-O 3.59Å; I193-A208 WeakPolarHBondContact CA-O 3.46Å; I193-A208 WeakPolarHBondContact CG2-O 3.5Å; R194-A208 PolarHBondContact N-O 2.89Å; S195-A208 PolarHBondContact O-N 2.82Å; A208-V235 HydrophobicContact CB-CB 3.82Å; A208-V235 HydrophobicContact CB-CG1 3.57Å; A208-V238 HydrophobicContact CB-CB 4.44Å; A208-V238 HydrophobicContact CB-CG1 3.79Å; A208-V238 HydrophobicContact CB-CG2 3.9Å
209S98.8Very high98.1Very high0 Ų023.4 Ų23.40%012%0.118CC..EExtended strand (participates in β ladder)trans-136.1159.1-168172.30000113.2H189 M191 P192 D211 G212 Y213 V235H189-S209 VanDerWaalsContact CE1-CB 3.49Å; H189-S209 WeakPolarHBondContact CE1-CB 3.46Å; H189-S209 VanDerWaalsContact CG-CB 3.48Å; H189-S209 WeakPolarHBondContact ND1-CB 3.31Å; H189-S209 PolarHBondContact ND1-OG 3.34Å; M191-S209 PolarHBondContact O-OG 3.32Å; P192-S209 VanDerWaalsContact O-CA 3.23Å; P192-S209 WeakPolarHBondContact O-CA 3.37Å; P192-S209 PolarHBondContact O-OG 2.93Å; S209-D211 VanDerWaalsContact CB-OD1 3.29Å; S209-D211 WeakPolarHBondContact CB-OD1 3.36Å; S209-D211 PolarHBondContact O-N 3.25Å; S209-D211 PolarHBondContact OG-N 3.12Å; S209-D211 PolarHBondContact OG-OD1 2.93Å; S209-D211 PolarHBondContact OG-OD2 2.89Å; S209-D211 VanDerWaalsContact OG-OD2 3.13Å; S209-G212 PolarHBondContact O-N 2.87Å; S209-G212 VanDerWaalsContact O-N 3.12Å; S209-Y213 PolarHBondContact N-O 2.81Å; S209-V235 PolarHBondContact O-N 2.76Å
210D98.8Very high97.8Very high11 Ų1129.4 Ų29.46%0.05915%0.145CC..THydrogen-bonded Turntrans-67.1-11.8172.2-72.75.3000113.1M191 P192 R194 G212 W234M191-D210 HydrophobicContact CB-CB 3.96Å; M191-D210 HydrophobicContact CE-CB 3.75Å; M191-D210 HydrophobicContact SD-CB 4.41Å; P192-D210 HydrophobicContact CB-CB 4.46Å; P192-D210 HydrophobicContact CG-CB 4.47Å; P192-D210 PolarHBondContact O-N 2.96Å; R194-D210 WeakPolarHBondContact CD-OD1 3.46Å; R194-D210 WeakPolarHBondContact CG-OD1 3.26Å; R194-D210 IonicContact CZ-OD1 3.09Å; R194-D210 IonicContact CZ-OD2 3.95Å; R194-D210 IonicContact NE-OD1 3.86Å; R194-D210 PolarHBondContact NE-OD1 2.94Å; R194-D210 IonicContact NE-OD2 3.39Å; R194-D210 PolarHBondContact NE-OD2 2.78Å; R194-D210 IonicContact NH2-OD1 3.46Å; R194-D210 IonicContact NH2-OD2 3.51Å; R194-D210 PolarHBondContact NH2-OD2 3.01Å; D210-G212 PolarHBondContact O-N 2.84Å; D210-W234 HydrophobicContact CB-CB 4.39Å; D210-W234 HydrophobicContact CB-CD2 4.2Å; D210-W234 HydrophobicContact CB-CG 3.86Å
211D98.4Very high97.7Very high36 Ų3633.3 Ų33.319%0.19316%0.16CC..THydrogen-bonded Turntrans-73.2-2.317061.128.6000113.5H189 M191 S209 Y213H189-D211 VanDerWaalsContact CB-OD2 3.29Å; H189-D211 WeakPolarHBondContact CB-OD2 3.48Å; H189-D211 IonicContact CE1-OD1 3.25Å; H189-D211 IonicContact CE1-OD2 2.76Å; H189-D211 IonicContact CG-OD2 2.73Å; H189-D211 IonicContact ND1-OD1 3.43Å; H189-D211 PolarHBondContact ND1-OD1 3.16Å; H189-D211 IonicContact ND1-OD2 3.84Å; H189-D211 PolarHBondContact ND1-OD2 3.23Å; M191-D211 HydrophobicContact CB-CB 4Å; M191-D211 HydrophobicContact CG-CB 4.07Å; M191-D211 HydrophobicContact SD-CB 4.05Å; S209-D211 VanDerWaalsContact CB-OD1 3.29Å; S209-D211 WeakPolarHBondContact CB-OD1 3.36Å; S209-D211 PolarHBondContact O-N 3.25Å; S209-D211 PolarHBondContact OG-N 3.12Å; S209-D211 PolarHBondContact OG-OD1 2.93Å; S209-D211 PolarHBondContact OG-OD2 2.89Å; S209-D211 VanDerWaalsContact OG-OD2 3.13Å; D211-Y213 VanDerWaalsContact C-N 3.27Å; D211-Y213 HydrophobicContact CB-CD2 4.17Å; D211-Y213 VanDerWaalsContact O-CD2 3.27Å; D211-Y213 WeakPolarHBondContact O-CD2 3.35Å; D211-Y213 PolarHBondContact O-N 3.09Å; D211-Y213 WeakPolarHBondContact OD1-CB 3.49Å; D211-Y213 PolarHBondContact OD1-N 3.03Å
212G98Very high97.6Very high11 Ų1130.8 Ų30.811%0.11315%0.149CC..SBendtrans812.7178.200000114.2S209 D210 S233S209-G212 PolarHBondContact O-N 2.87Å; S209-G212 VanDerWaalsContact O-N 3.12Å; D210-G212 PolarHBondContact O-N 2.84Å; G212-S233 WeakPolarHBondContact CA-O 3.32Å
213Y98.6Very high97.5Very high108 Ų10834.7 Ų34.742%0.42417%0.169SC..  trans-100.9150.5178.1-63.9-82.8000112.3S209 D211 T227S209-Y213 PolarHBondContact N-O 2.81Å; D211-Y213 VanDerWaalsContact C-N 3.27Å; D211-Y213 HydrophobicContact CB-CD2 4.17Å; D211-Y213 VanDerWaalsContact O-CD2 3.27Å; D211-Y213 WeakPolarHBondContact O-CD2 3.35Å; D211-Y213 PolarHBondContact O-N 3.09Å; D211-Y213 WeakPolarHBondContact OD1-CB 3.49Å; D211-Y213 PolarHBondContact OD1-N 3.03Å; Y213-T227 HydrophobicContact CD1-CG2 3.61Å; Y213-T227 HydrophobicContact CE1-CG2 4.33Å; Y213-T227 HydrophobicContact CG-CG2 4.02Å
214I98.9Very high97.6Very high2 Ų234.8 Ų34.81%0.0117%0.172CC..EExtended strand (participates in β ladder)trans-105.5131.2163.6-60.3170.7000107.2V206 T207 L228 V235 V238 F247 S249 W259V206-I214 HydrophobicContact CG1-CG2 3.48Å; V206-I214 VanDerWaalsContact CG1-CG2 3.48Å; T207-I214 CarbonylContact O-C 3.5Å; T207-I214 VanDerWaalsContact O-CA 3.26Å; T207-I214 WeakPolarHBondContact O-CA 3.47Å; I214-L228 HydrophobicContact CB-CB 4.24Å; I214-L228 PolarHBondContact N-O 2.71Å; I214-L228 PolarHBondContact O-N 3.08Å; I214-V235 HydrophobicContact CD1-CG1 4.11Å; I214-V235 HydrophobicContact CG1-CB 4.46Å; I214-V235 HydrophobicContact CG1-CG1 3.92Å; I214-V235 HydrophobicContact CG1-CG2 4.12Å; I214-V238 HydrophobicContact CD1-CG1 4.34Å; I214-F247 HydrophobicContact CD1-CE2 4.14Å; I214-F247 HydrophobicContact CG2-CE2 4Å; I214-F247 HydrophobicContact CG2-CZ 4.24Å; I214-S249 VanDerWaalsContact CD1-CB 3.47Å; I214-S249 WeakPolarHBondContact CD1-OG 3.48Å; I214-W259 HydrophobicContact CD1-CZ2 4.04Å
215K98.8Very high97.6Very high34 Ų3434.2 Ų34.215%0.14817%0.174CC..EExtended strand (participates in β ladder)trans-116.7143174.9-69.4178.7-175.9-85.60110.4G188 V206 T207 Y217 L224 G226 T227G188-K215 WeakPolarHBondContact O-CD 3.46Å; G188-K215 WeakPolarHBondContact O-CE 3.49Å; V206-K215 CarbonylContact C-O 3.58Å; V206-K215 WeakPolarHBondContact CA-O 3.35Å; T207-K215 PolarHBondContact N-O 2.88Å; T207-K215 PolarHBondContact O-N 3.34Å; T207-K215 PolarHBondContact OG1-O 2.96Å; K215-Y217 HydrophobicContact CB-CD2 4.38Å; K215-Y217 HydrophobicContact CB-CE2 3.55Å; K215-Y217 HydrophobicContact CD-CE2 4.46Å; K215-Y217 VanDerWaalsContact CD-OH 3.3Å; K215-Y217 WeakPolarHBondContact CD-OH 3.43Å; K215-L224 HydrophobicContact CB-CD1 3.83Å; K215-L224 HydrophobicContact CD-CD1 4.08Å; K215-L224 HydrophobicContact CG-CD1 4.04Å; K215-G226 WeakPolarHBondContact CA-O 3.18Å; K215-T227 HydrophobicContact CG-CG2 4.12Å; K215-T227 PolarHBondContact NZ-OG1 2.88Å
216I98.6Very high97.5Very high3 Ų334.6 Ų34.62%0.01518%0.178CC..EExtended strand (participates in β ladder)trans-116.1127.2177.7-47-172.7000107.4L204 L205 V206 A225 G226 L228 F247L204-I216 HydrophobicContact CB-CG2 4.19Å; L204-I216 HydrophobicContact CD1-CG2 4.17Å; L204-I216 HydrophobicContact CD2-CG2 4.12Å; L204-I216 HydrophobicContact CG-CG2 4.4Å; L205-I216 CarbonylContact O-C 3.59Å; L205-I216 WeakPolarHBondContact O-CA 3.5Å; V206-I216 HydrophobicContact CG2-CG1 4.14Å; V206-I216 HydrophobicContact CG2-CG2 4.27Å; I216-A225 HydrophobicContact CB-CB 4.5Å; I216-A225 HydrophobicContact CG2-CB 4.4Å; I216-A225 WeakPolarHBondContact O-CA 3.45Å; I216-A225 WeakPolarHBondContact O-CB 3.16Å; I216-A225 PolarHBondContact O-N 2.81Å; I216-G226 PolarHBondContact N-O 2.95Å; I216-G226 PolarHBondContact O-N 2.94Å; I216-G226 VanDerWaalsContact O-N 3.14Å; I216-L228 HydrophobicContact CD1-CD1 3.8Å; I216-L228 HydrophobicContact CD1-CD2 4.26Å; I216-L228 HydrophobicContact CG1-CD1 3.88Å; I216-F247 HydrophobicContact CD1-CE1 4.08Å; I216-F247 HydrophobicContact CD1-CZ 4.39Å
217Y98.6Very high97.5Very high11 Ų1137.6 Ų37.64%0.04320%0.196CC..EExtended strand (participates in β ladder)trans-115.7143.7177.7-64-93.9000110.4I172 L186 G188 L204 L205 T207 K215 N223 L224I172-Y217 HydrophobicContact CD1-CD2 4.11Å; I172-Y217 HydrophobicContact CD1-CE2 3.49Å; I172-Y217 VanDerWaalsContact CD1-CE2 3.49Å; L186-Y217 HydrophobicContact CD1-CD1 3.72Å; L186-Y217 HydrophobicContact CD1-CE1 4.04Å; L186-Y217 HydrophobicContact CD1-CG 4.2Å; G188-Y217 WeakPolarHBondContact CA-OH 3.14Å; G188-Y217 PolarHBondContact O-OH 2.9Å; L204-Y217 CarbonylContact C-O 3.52Å; L204-Y217 VanDerWaalsContact CA-O 3.29Å; L204-Y217 WeakPolarHBondContact CA-O 3.43Å; L205-Y217 PolarHBondContact N-O 3.1Å; L205-Y217 PolarHBondContact O-N 2.99Å; T207-Y217 HydrophobicContact CG2-CD2 4.37Å; T207-Y217 HydrophobicContact CG2-CE2 4.28Å; K215-Y217 HydrophobicContact CB-CD2 4.38Å; K215-Y217 HydrophobicContact CB-CE2 3.55Å; K215-Y217 HydrophobicContact CD-CE2 4.46Å; K215-Y217 VanDerWaalsContact CD-OH 3.3Å; K215-Y217 WeakPolarHBondContact CD-OH 3.43Å; Y217-N223 CarbonylContact C-O 3.57Å; Y217-N223 VanDerWaalsContact CA-O 3.22Å; Y217-N223 WeakPolarHBondContact CA-O 3.33Å; Y217-L224 HydrophobicContact CD1-CB 4.26Å; Y217-L224 HydrophobicContact CD1-CD1 4.32Å; Y217-L224 HydrophobicContact CE1-CB 3.97Å; Y217-L224 HydrophobicContact CE1-CD1 3.83Å; Y217-L224 HydrophobicContact CE2-CD1 4.2Å
218D97.3Very high97.5Very high34 Ų3437.9 Ų37.918%0.18220%0.198CC..EExtended strand (participates in β ladder)trans-77.4125.6162179.4-91.7000108.7Q220 H221 A222 N223D218-Q220 PolarHBondContact OD1-N 3.11Å; D218-H221 WeakPolarHBondContact OD1-CB 3.16Å; D218-H221 IonicContact OD1-CE1 2.92Å; D218-H221 IonicContact OD1-CG 3.57Å; D218-H221 PolarHBondContact OD1-N 2.83Å; D218-H221 IonicContact OD1-ND1 3.47Å; D218-H221 PolarHBondContact OD1-ND1 2.98Å; D218-H221 IonicContact OD2-ND1 3.36Å; D218-A222 VanDerWaalsContact O-CA 3.26Å; D218-A222 WeakPolarHBondContact O-CA 3.3Å; D218-A222 PolarHBondContact O-N 3.47Å; D218-N223 VanDerWaalsContact CB-OD1 3.29Å; D218-N223 WeakPolarHBondContact CB-OD1 3.21Å; D218-N223 PolarHBondContact N-O 2.75Å; D218-N223 PolarHBondContact O-N 3.01Å
219V96.1Very high97.4Very high4 Ų442 Ų422%0.02423%0.226CC..THydrogen-bonded Turntrans-72.6-38.3-175.31750000111.2Y162 F198 Q203 L205Y162-V219 HydrophobicContact CD2-CG1 3.71Å; Y162-V219 HydrophobicContact CE2-CG1 3.77Å; Y162-V219 HydrophobicContact CG-CG1 4.3Å; F198-V219 HydrophobicContact CD1-CG2 3.81Å; F198-V219 HydrophobicContact CE1-CB 4.48Å; F198-V219 HydrophobicContact CE1-CG1 3.99Å; F198-V219 HydrophobicContact CE1-CG2 3.59Å; Q203-V219 WeakPolarHBondContact O-CB 3.2Å; Q203-V219 WeakPolarHBondContact O-CG2 3.4Å; Q203-V219 PolarHBondContact O-N 2.9Å; L205-V219 HydrophobicContact CB-CG2 3.97Å
220Q92.2Very high97.3Very high128 Ų12844 Ų4460%0.59825%0.248SC*.THydrogen-bonded Turntrans-67.7-41.3-174.7-177.5177.123.700112.5D218D218-Q220 PolarHBondContact OD1-N 3.11Å
221H93.3Very high97.3Very high121 Ų12144.5 Ų44.556%0.5625%0.249SC*.THydrogen-bonded Turntrans-102.7-4.5-176.2-54.891.1000112.7D218 N223D218-H221 WeakPolarHBondContact OD1-CB 3.16Å; D218-H221 IonicContact OD1-CE1 2.92Å; D218-H221 IonicContact OD1-CG 3.57Å; D218-H221 PolarHBondContact OD1-N 2.83Å; D218-H221 IonicContact OD1-ND1 3.47Å; D218-H221 PolarHBondContact OD1-ND1 2.98Å; D218-H221 IonicContact OD2-ND1 3.36Å; H221-N223 PolarHBondContact O-N 3.21Å
222A96.1Very high97.2Very high16 Ų1646.3 Ų46.313%0.13228%0.277CS..THydrogen-bonded Turntrans53.838.6179.500000113.1H184 L186 D218H184-A222 HydrophobicContact CB-CB 3.87Å; L186-A222 HydrophobicContact CD2-CB 3.87Å; L186-A222 VanDerWaalsContact CD2-O 3.29Å; L186-A222 WeakPolarHBondContact CD2-O 3.44Å; D218-A222 VanDerWaalsContact O-CA 3.26Å; D218-A222 WeakPolarHBondContact O-CA 3.3Å; D218-A222 PolarHBondContact O-N 3.47Å
223N96.2Very high97.3Very high83 Ų8347.8 Ų47.844%0.44429%0.286SS..EExtended strand (participates in β ladder)trans-117.5155.5-177.669.812.7000112Y217 D218 H221 A225Y217-N223 CarbonylContact C-O 3.57Å; Y217-N223 VanDerWaalsContact CA-O 3.22Å; Y217-N223 WeakPolarHBondContact CA-O 3.33Å; D218-N223 VanDerWaalsContact CB-OD1 3.29Å; D218-N223 WeakPolarHBondContact CB-OD1 3.21Å; D218-N223 PolarHBondContact N-O 2.75Å; D218-N223 PolarHBondContact O-N 3.01Å; H221-N223 PolarHBondContact O-N 3.21Å; N223-A225 PolarHBondContact O-N 2.97Å
224L98.3Very high97.3Very high84 Ų8447.6 Ų47.644%0.4428%0.284SS..EExtended strand (participates in β ladder)trans-74.4111.3178.7179.868.4000109.5K215 Y217 G226K215-L224 HydrophobicContact CB-CD1 3.83Å; K215-L224 HydrophobicContact CD-CD1 4.08Å; K215-L224 HydrophobicContact CG-CD1 4.04Å; Y217-L224 HydrophobicContact CD1-CB 4.26Å; Y217-L224 HydrophobicContact CD1-CD1 4.32Å; Y217-L224 HydrophobicContact CE1-CB 3.97Å; Y217-L224 HydrophobicContact CE1-CD1 3.83Å; Y217-L224 HydrophobicContact CE2-CD1 4.2Å; L224-G226 WeakPolarHBondContact CD1-O 3.4Å
225A97.2Very high97.3Very high32 Ų3247.5 Ų47.526%0.26428%0.284SS..EExtended strand (participates in β ladder)trans-77.3-39.9174.900000111.3I216 N223 R264I216-A225 HydrophobicContact CB-CB 4.5Å; I216-A225 HydrophobicContact CG2-CB 4.4Å; I216-A225 WeakPolarHBondContact O-CA 3.45Å; I216-A225 WeakPolarHBondContact O-CB 3.16Å; I216-A225 PolarHBondContact O-N 2.81Å; N223-A225 PolarHBondContact O-N 2.97Å; A225-R264 PolarHBondContact O-NH1 2.89Å; A225-R264 PolarHBondContact O-NH2 3.41Å
226G97.2Very high97.3Very high8 Ų846.1 Ų46.18%0.08228%0.278CS..EExtended strand (participates in β ladder)trans-165.7155.1-179.600000114.2K215 I216 L224K215-G226 WeakPolarHBondContact CA-O 3.18Å; I216-G226 PolarHBondContact N-O 2.95Å; I216-G226 PolarHBondContact O-N 2.94Å; I216-G226 VanDerWaalsContact O-N 3.14Å; L224-G226 WeakPolarHBondContact CD1-O 3.4Å
227T98.3Very high97.3Very high63 Ų6347 Ų4739%0.38728%0.283SS..EExtended strand (participates in β ladder)trans-119.7125.4169.6-62.10000108.1Y213 K215Y213-T227 HydrophobicContact CD1-CG2 3.61Å; Y213-T227 HydrophobicContact CE1-CG2 4.33Å; Y213-T227 HydrophobicContact CG-CG2 4.02Å; K215-T227 HydrophobicContact CG-CG2 4.12Å; K215-T227 PolarHBondContact NZ-OG1 2.88Å
228L98.5Very high97.3Very high7 Ų746.6 Ų46.64%0.03728%0.281CS..EExtended strand (participates in β ladder)trans-111.3128.2-176-72.267.1000108.5I214 I216 F247 W259 R264I214-L228 HydrophobicContact CB-CB 4.24Å; I214-L228 PolarHBondContact N-O 2.71Å; I214-L228 PolarHBondContact O-N 3.08Å; I216-L228 HydrophobicContact CD1-CD1 3.8Å; I216-L228 HydrophobicContact CD1-CD2 4.26Å; I216-L228 HydrophobicContact CG1-CD1 3.88Å; L228-F247 HydrophobicContact CD2-CE1 4.4Å; L228-F247 HydrophobicContact CD2-CZ 3.75Å; L228-W259 HydrophobicContact CB-CZ3 4.36Å; L228-W259 HydrophobicContact CD2-CD2 4.3Å; L228-W259 HydrophobicContact CD2-CE3 3.82Å; L228-W259 HydrophobicContact CD2-CZ3 4.28Å; L228-R264 HydrophobicContact CD1-CB 4.07Å; L228-R264 HydrophobicContact CD1-CG 4.31Å; L228-R264 HydrophobicContact CD2-CB 4.21Å; L228-R264 HydrophobicContact CG-CB 4.04Å
229S97.5Very high97.4Very high85 Ų8545.2 Ų45.259%0.59427%0.274SS*.  trans-106.8150.8172.658.70000109.9
230G96.1Very high97.5Very high44 Ų4446 Ų4645%0.45428%0.277SS..  trans161.5-18.5168.900000114.4K257G230-K257 VanDerWaalsContact O-CE 3.25Å; G230-K257 WeakPolarHBondContact O-CE 3.39Å
231H98.4Very high97.7Very high20 Ų2039.9 Ų39.99%0.09325%0.249CC..  trans-78.3143.8166.3-78.5-60.5000110.9V235 S249 S251 D253 S255H231-V235 HydrophobicContact CB-CG2 4.04Å; H231-S249 PolarHBondContact NE2-OG 2.78Å; H231-S251 WeakPolarHBondContact CE1-CB 3.38Å; H231-S251 WeakPolarHBondContact ND1-CB 3.23Å; H231-D253 WeakPolarHBondContact CA-OD2 3.48Å; H231-D253 VanDerWaalsContact CB-OD2 3.27Å; H231-D253 WeakPolarHBondContact CB-OD2 3.26Å; H231-D253 IonicContact CE1-OD1 3.98Å; H231-D253 IonicContact CG-OD2 2.64Å; H231-D253 IonicContact ND1-OD1 3.37Å; H231-D253 PolarHBondContact ND1-OD1 3.2Å; H231-D253 IonicContact ND1-OD2 2.84Å; H231-D253 PolarHBondContact ND1-OD2 3.45Å; H231-S255 PolarHBondContact CE1-OG 2.73Å; H231-S255 VanDerWaalsContact CE1-OG 3.24Å; H231-S255 PolarHBondContact ND1-OG 3.48Å
232G98.3Very high97.7Very high75 Ų7536.5 Ų36.577%0.77324%0.238SC*.SBendtrans-91-0.7178.100000114D253G232-D253 PolarHBondContact N-OD2 2.97Å
233S98.6Very high97.6Very high42 Ų4237.8 Ų37.829%0.29424%0.242SC..SBendtrans-154.2-168.3-178.9-162.70000109.8G212 V235 S252G212-S233 WeakPolarHBondContact CA-O 3.32Å; S233-V235 PolarHBondContact O-N 3.22Å; S233-S252 WeakPolarHBondContact OG-CB 3.32Å
234W98.8Very high97.3Very high103 Ų10338.3 Ų38.339%0.3924%0.242SC..  trans-55.7132.7-178-56.1-12.5000112.5D210 L236 S251 S252D210-W234 HydrophobicContact CB-CB 4.39Å; D210-W234 HydrophobicContact CB-CD2 4.2Å; D210-W234 HydrophobicContact CB-CG 3.86Å; W234-L236 HydrophobicContact CB-CD2 4.08Å; W234-L236 PolarHBondContact O-N 3.08Å; W234-S251 CarbonylContact O-C 3.58Å; W234-S251 WeakPolarHBondContact O-CA 3.42Å; W234-S251 WeakPolarHBondContact O-CB 3.35Å; W234-S251 PolarHBondContact O-OG 3.07Å; W234-S252 PolarHBondContact O-N 2.71Å
235V98.9Very high96.9Very high0 Ų037 Ų370%024%0.238CC..EExtended strand (participates in β ladder)trans-86.8110.4172.5-165.90000108.2A208 S209 I214 H231 S233 S250A208-V235 HydrophobicContact CB-CB 3.82Å; A208-V235 HydrophobicContact CB-CG1 3.57Å; S209-V235 PolarHBondContact O-N 2.76Å; I214-V235 HydrophobicContact CD1-CG1 4.11Å; I214-V235 HydrophobicContact CG1-CB 4.46Å; I214-V235 HydrophobicContact CG1-CG1 3.92Å; I214-V235 HydrophobicContact CG1-CG2 4.12Å; H231-V235 HydrophobicContact CB-CG2 4.04Å; S233-V235 PolarHBondContact O-N 3.22Å; V235-S250 CarbonylContact C-O 3.57Å; V235-S250 WeakPolarHBondContact CG1-O 3.29Å
236L98.9Very high96.9Very high5 Ų537 Ų373%0.02623%0.232CC..EExtended strand (participates in β ladder)trans-87-35.9-169.7-60.6-178.5000112.2S195 W234 S250 S252 Q276 V277 W278S195-L236 WeakPolarHBondContact CB-O 3.17Å; W234-L236 HydrophobicContact CB-CD2 4.08Å; W234-L236 PolarHBondContact O-N 3.08Å; L236-S250 PolarHBondContact N-O 3.45Å; L236-S252 WeakPolarHBondContact CD1-OG 3.34Å; L236-S252 WeakPolarHBondContact CD2-OG 3.42Å; L236-Q276 HydrophobicContact CD1-CB 4.24Å; L236-V277 WeakPolarHBondContact CD1-O 3.29Å; L236-W278 HydrophobicContact CB-CE3 4.47Å; L236-W278 HydrophobicContact CD1-CD2 3.92Å; L236-W278 HydrophobicContact CD1-CE3 3.98Å; L236-W278 HydrophobicContact CD1-CG 4.25Å; L236-W278 HydrophobicContact CD1-CZ3 4.44Å; L236-W278 HydrophobicContact CD2-CE3 4.33Å; L236-W278 HydrophobicContact CD2-CZ3 4.1Å; L236-W278 HydrophobicContact CG-CE3 4.5Å
237N98.9Very high97Very high22 Ų2236.6 Ų36.612%0.11823%0.228CC..EExtended strand (participates in β ladder)trans-146.2151.9-178.5-149.5-107.2000113.2S195 S249 S250 W278 V280 K281S195-N237 PolarHBondContact OG-ND2 3.47Å; N237-S249 CarbonylContact O-C 3.49Å; N237-S249 WeakPolarHBondContact O-CA 3.47Å; N237-S250 VanDerWaalsContact CB-OG 3.3Å; N237-S250 WeakPolarHBondContact CB-OG 3.2Å; N237-S250 PolarHBondContact N-O 3.34Å; N237-S250 PolarHBondContact N-OG 3.2Å; N237-S250 PolarHBondContact O-N 2.98Å; N237-W278 WeakPolarHBondContact CB-O 3.22Å; N237-V280 HydrophobicContact CB-CG2 4.07Å; N237-V280 PolarHBondContact OD1-N 2.89Å; N237-V280 PolarHBondContact OD1-O 2.82Å; N237-K281 PolarHBondContact OD1-NZ 2.82Å
238V98.8Very high97Very high2 Ų233.6 Ų33.61%0.01221%0.21CC..EExtended strand (participates in β ladder)trans-138141.4171.5-80.80000110.1S195 T197 V206 A208 I214 V248S195-V238 PolarHBondContact OG-N 2.9Å; T197-V238 HydrophobicContact CG2-CB 4.16Å; T197-V238 HydrophobicContact CG2-CG2 3.95Å; V206-V238 HydrophobicContact CG1-CB 4.12Å; V206-V238 HydrophobicContact CG1-CG1 3.97Å; V206-V238 HydrophobicContact CG1-CG2 4.22Å; A208-V238 HydrophobicContact CB-CB 4.44Å; A208-V238 HydrophobicContact CB-CG1 3.79Å; A208-V238 HydrophobicContact CB-CG2 3.9Å; I214-V238 HydrophobicContact CD1-CG1 4.34Å; V238-V248 CarbonylContact C-O 3.51Å; V238-V248 VanDerWaalsContact CA-O 3.29Å; V238-V248 WeakPolarHBondContact CA-O 3.21Å
239A98.5Very high97Very high5 Ų533.2 Ų33.24%0.04121%0.208CC..EExtended strand (participates in β ladder)trans-146.2131.9175.500000111F247 V248 V280 K281A239-F247 CarbonylContact O-C 3.56Å; A239-F247 VanDerWaalsContact O-CA 3.32Å; A239-F247 WeakPolarHBondContact O-CA 3.33Å; A239-F247 WeakPolarHBondContact O-CB 3.23Å; A239-V248 HydrophobicContact CB-CG1 4.01Å; A239-V248 PolarHBondContact N-O 3.22Å; A239-V248 PolarHBondContact O-N 2.89Å; A239-V280 WeakPolarHBondContact CB-O 3.38Å; A239-K281 HydrophobicContact CB-CD 3.96Å
240F97.7Very high97.1Very high20 Ų2029.2 Ų29.29%0.08818%0.18CC..EExtended strand (participates in β ladder)trans-74.7145.3173.8-91.4-81.6000112.2T197 F198 P200 L204 V206 H246 F247 A261 Y282T197-F240 HydrophobicContact CG2-CD2 3.64Å; T197-F240 HydrophobicContact CG2-CE2 4.14Å; F198-F240 VanDerWaalsContact C-CD2 3.47Å; F198-F240 VanDerWaalsContact O-CD2 3.24Å; F198-F240 WeakPolarHBondContact O-CD2 3.29Å; P200-F240 HydrophobicContact CG-CB 4.36Å; L204-F240 HydrophobicContact CB-CZ 4.32Å; V206-F240 HydrophobicContact CB-CE2 3.83Å; V206-F240 HydrophobicContact CB-CZ 4.31Å; V206-F240 HydrophobicContact CG2-CD2 4.4Å; V206-F240 HydrophobicContact CG2-CE1 4.4Å; V206-F240 HydrophobicContact CG2-CE2 3.26Å; V206-F240 HydrophobicContact CG2-CZ 3.26Å; F240-H246 WeakPolarHBondContact CD1-O 3.28Å; F240-F247 HydrophobicContact CD1-CB 3.86Å; F240-F247 HydrophobicContact CE1-CB 4.14Å; F240-F247 HydrophobicContact CE1-CD1 4.26Å; F240-F247 HydrophobicContact CG-CB 4.11Å; F240-A261 HydrophobicContact CE1-CB 4.33Å; F240-Y282 WeakPolarHBondContact O-CD2 3.32Å
241S96.7Very high97.2Very high0 Ų027.1 Ų27.10%016%0.158CC..  trans-72.3145.3161.7179.50000109.1P200 D243 H244 H246P200-S241 WeakPolarHBondContact CG-O 3.48Å; S241-D243 VanDerWaalsContact CB-OD1 3.29Å; S241-D243 WeakPolarHBondContact CB-OD1 3.45Å; S241-D243 PolarHBondContact O-N 3.48Å; S241-D243 VanDerWaalsContact O-N 3.12Å; S241-D243 PolarHBondContact OG-N 2.89Å; S241-D243 PolarHBondContact OG-OD1 3.18Å; S241-D243 PolarHBondContact OG-OD2 2.83Å; S241-H244 PolarHBondContact O-N 2.86Å; S241-H246 VanDerWaalsContact CB-O 3.28Å; S241-H246 WeakPolarHBondContact CB-O 3.38Å; S241-H246 PolarHBondContact N-O 2.97Å
242P94.2Very high97.2Very high51 Ų5126.9 Ų26.933%0.33116%0.159SC..THydrogen-bonded Turntrans-64.8-6.7171.428.2-35.9000113.7H244 K285 G286P242-H244 PolarHBondContact O-CD2 3.35Å; P242-H244 VanDerWaalsContact O-CD2 3.25Å; P242-H244 PolarHBondContact O-N 2.85Å; P242-K285 VanDerWaalsContact CG-C 3.49Å; P242-G286 VanDerWaalsContact CG-N 3.25Å
243D93.1Very high97.2Very high42 Ų4225.3 Ų25.323%0.22513%0.133CC..THydrogen-bonded Turntrans-770.3176.569.618.3000115S241 T245 H246 L305S241-D243 VanDerWaalsContact CB-OD1 3.29Å; S241-D243 WeakPolarHBondContact CB-OD1 3.45Å; S241-D243 PolarHBondContact O-N 3.48Å; S241-D243 VanDerWaalsContact O-N 3.12Å; S241-D243 PolarHBondContact OG-N 2.89Å; S241-D243 PolarHBondContact OG-OD1 3.18Å; S241-D243 PolarHBondContact OG-OD2 2.83Å; D243-T245 PolarHBondContact O-N 3Å; D243-T245 PolarHBondContact O-OG1 2.75Å; D243-T245 WeakPolarHBondContact OD1-CA 3.36Å; D243-T245 PolarHBondContact OD1-N 2.9Å; D243-H246 PolarHBondContact OD1-N 2.76Å; D243-H246 IonicContact OD1-ND1 3.92Å; D243-H246 IonicContact OD2-CE1 2.89Å; D243-H246 IonicContact OD2-CG 3.08Å; D243-H246 IonicContact OD2-ND1 3.67Å; D243-H246 PolarHBondContact OD2-ND1 3.02Å; D243-L305 HydrophobicContact CB-CD2 4.15Å; D243-L305 WeakPolarHBondContact OD2-CD2 3.3Å
244H89.9Confident97.3Very high94 Ų9427.8 Ų27.844%0.43514%0.138SC..SBendtrans62.3-0.2-177-58.8-108.5000116.2D201 S241 P242D201-H244 PolarHBondContact N-CE1 3.13Å; D201-H244 PolarHBondContact N-ND1 2.53Å; S241-H244 PolarHBondContact O-N 2.86Å; P242-H244 PolarHBondContact O-CD2 3.35Å; P242-H244 VanDerWaalsContact O-CD2 3.25Å; P242-H244 PolarHBondContact O-N 2.85Å
245T91.4Very high97.2Very high57 Ų5723 Ų2335%0.3512%0.12SC..SBendtrans-111.9-38-169.7-48.40000111.2D243 A261D243-T245 PolarHBondContact O-N 3Å; D243-T245 PolarHBondContact O-OG1 2.75Å; D243-T245 WeakPolarHBondContact OD1-CA 3.36Å; D243-T245 PolarHBondContact OD1-N 2.9Å; T245-A261 WeakPolarHBondContact O-CB 3.3Å; T245-A261 PolarHBondContact O-N 2.85Å
246H96.5Very high97.2Very high31 Ų3123 Ų2314%0.14412%0.12CC..EExtended strand (participates in β ladder)trans-111.6155.1-174.7-57.598.4000112.7F240 S241 D243 W259 I267F240-H246 WeakPolarHBondContact CD1-O 3.28Å; S241-H246 VanDerWaalsContact CB-O 3.28Å; S241-H246 WeakPolarHBondContact CB-O 3.38Å; S241-H246 PolarHBondContact N-O 2.97Å; D243-H246 PolarHBondContact OD1-N 2.76Å; D243-H246 IonicContact OD1-ND1 3.92Å; D243-H246 IonicContact OD2-CE1 2.89Å; D243-H246 IonicContact OD2-CG 3.08Å; D243-H246 IonicContact OD2-ND1 3.67Å; D243-H246 PolarHBondContact OD2-ND1 3.02Å; H246-W259 VanDerWaalsContact CA-O 3.23Å; H246-W259 WeakPolarHBondContact CA-O 3.15Å; H246-I267 WeakPolarHBondContact CD2-CD1 3.28Å
247F98.4Very high97.2Very high0 Ų023.8 Ų23.80%012%0.124CC..EExtended strand (participates in β ladder)trans-142.7158.3164.367.7-86.7000109.8V206 I214 I216 L228 A239 F240 W259 A261V206-F247 HydrophobicContact CG1-CD2 4.27Å; V206-F247 HydrophobicContact CG1-CE2 4.18Å; I214-F247 HydrophobicContact CD1-CE2 4.14Å; I214-F247 HydrophobicContact CG2-CE2 4Å; I214-F247 HydrophobicContact CG2-CZ 4.24Å; I216-F247 HydrophobicContact CD1-CE1 4.08Å; I216-F247 HydrophobicContact CD1-CZ 4.39Å; L228-F247 HydrophobicContact CD2-CE1 4.4Å; L228-F247 HydrophobicContact CD2-CZ 3.75Å; A239-F247 CarbonylContact O-C 3.56Å; A239-F247 VanDerWaalsContact O-CA 3.32Å; A239-F247 WeakPolarHBondContact O-CA 3.33Å; A239-F247 WeakPolarHBondContact O-CB 3.23Å; F240-F247 HydrophobicContact CD1-CB 3.86Å; F240-F247 HydrophobicContact CE1-CB 4.14Å; F240-F247 HydrophobicContact CE1-CD1 4.26Å; F240-F247 HydrophobicContact CG-CB 4.11Å; F247-W259 HydrophobicContact CD1-CB 3.99Å; F247-W259 HydrophobicContact CD2-CB 4.13Å; F247-W259 AromaticContact CD2-CD1 3.82Å; F247-W259 HydrophobicContact CD2-CG 4.23Å; F247-W259 HydrophobicContact CE1-CB 3.49Å; F247-W259 VanDerWaalsContact CE1-CB 3.49Å; F247-W259 HydrophobicContact CE1-CG 4.26Å; F247-W259 HydrophobicContact CE2-CB 3.64Å; F247-W259 AromaticContact CE2-CD1 3.35Å; F247-W259 HydrophobicContact CE2-CD2 4.41Å; F247-W259 AromaticContact CE2-CG 3.54Å; F247-W259 HydrophobicContact CE2-CG 3.54Å; F247-W259 HydrophobicContact CG-CB 4.28Å; F247-W259 HydrophobicContact CZ-CB 3.29Å; F247-W259 AromaticContact CZ-CD1 3.89Å; F247-W259 HydrophobicContact CZ-CD2 4.32Å; F247-W259 AromaticContact CZ-CG 3.56Å; F247-W259 HydrophobicContact CZ-CG 3.56Å; F247-W259 PolarHBondContact N-O 3.26Å; F247-W259 PolarHBondContact O-N 3.48Å; F247-A261 HydrophobicContact CD1-CB 4.05Å; F247-A261 HydrophobicContact CE1-CB 4.16Å
248V98.8Very high97.2Very high0 Ų022.8 Ų22.80%012%0.118CC..EExtended strand (participates in β ladder)trans-113.1147178.263.20000109.5V238 A239 V256 K257 V258 V280 Y282 I289V238-V248 CarbonylContact C-O 3.51Å; V238-V248 VanDerWaalsContact CA-O 3.29Å; V238-V248 WeakPolarHBondContact CA-O 3.21Å; A239-V248 HydrophobicContact CB-CG1 4.01Å; A239-V248 PolarHBondContact N-O 3.22Å; A239-V248 PolarHBondContact O-N 2.89Å; V248-V256 HydrophobicContact CG2-CG1 3.44Å; V248-V256 VanDerWaalsContact CG2-CG1 3.44Å; V248-K257 CarbonylContact C-O 3.59Å; V248-K257 VanDerWaalsContact CA-O 3.3Å; V248-K257 WeakPolarHBondContact CA-O 3.39Å; V248-K257 WeakPolarHBondContact CG2-O 3.45Å; V248-V258 HydrophobicContact CG2-CG2 4.47Å; V248-V280 HydrophobicContact CB-CG2 4.48Å; V248-V280 HydrophobicContact CG1-CB 3.8Å; V248-V280 HydrophobicContact CG1-CG2 3.79Å; V248-V280 HydrophobicContact CG2-CB 4.08Å; V248-V280 HydrophobicContact CG2-CG1 4.04Å; V248-V280 HydrophobicContact CG2-CG2 4.16Å; V248-Y282 HydrophobicContact CB-CD2 4.5Å; V248-Y282 HydrophobicContact CB-CE2 3.75Å; V248-Y282 HydrophobicContact CG1-CD2 3.81Å; V248-Y282 HydrophobicContact CG1-CE2 3.55Å; V248-I289 HydrophobicContact CB-CD1 4.05Å; V248-I289 HydrophobicContact CG1-CG2 4.37Å; V248-I289 HydrophobicContact CG2-CD1 3.97Å; V248-I289 HydrophobicContact CG2-CG2 4.19Å
249S98.9Very high97.2Very high0 Ų023 Ų230%012%0.119CC..EExtended strand (participates in β ladder)trans-129153.5169.266.10000112.2I214 H231 N237 V256 K257 W259I214-S249 VanDerWaalsContact CD1-CB 3.47Å; I214-S249 WeakPolarHBondContact CD1-OG 3.48Å; H231-S249 PolarHBondContact NE2-OG 2.78Å; N237-S249 CarbonylContact O-C 3.49Å; N237-S249 WeakPolarHBondContact O-CA 3.47Å; S249-V256 CarbonylContact O-C 3.55Å; S249-V256 WeakPolarHBondContact O-CA 3.35Å; S249-K257 PolarHBondContact N-O 3.07Å; S249-K257 PolarHBondContact O-N 2.95Å; S249-W259 PolarHBondContact OG-NE1 2.78Å
250S98.9Very high97.1Very high0 Ų023.9 Ų23.90%012%0.123CC..EExtended strand (participates in β ladder)trans-126.4154.6173.7740000110.9V235 L236 N237 V277V235-S250 CarbonylContact C-O 3.57Å; V235-S250 WeakPolarHBondContact CG1-O 3.29Å; L236-S250 PolarHBondContact N-O 3.45Å; N237-S250 VanDerWaalsContact CB-OG 3.3Å; N237-S250 WeakPolarHBondContact CB-OG 3.2Å; N237-S250 PolarHBondContact N-O 3.34Å; N237-S250 PolarHBondContact N-OG 3.2Å; N237-S250 PolarHBondContact O-N 2.98Å; S250-V277 WeakPolarHBondContact CB-O 3.15Å; S250-V277 PolarHBondContact OG-O 3.43Å
251S98.9Very high97Very high0 Ų023.4 Ų23.40%012%0.123CC..EExtended strand (participates in β ladder)trans-146.5157.5-170.1169.70000113.2H231 W234 D253 K254 S255 V277H231-S251 WeakPolarHBondContact CE1-CB 3.38Å; H231-S251 WeakPolarHBondContact ND1-CB 3.23Å; W234-S251 CarbonylContact O-C 3.58Å; W234-S251 WeakPolarHBondContact O-CA 3.42Å; W234-S251 WeakPolarHBondContact O-CB 3.35Å; W234-S251 PolarHBondContact O-OG 3.07Å; S251-D253 VanDerWaalsContact CB-OD1 3.24Å; S251-D253 WeakPolarHBondContact CB-OD1 3.25Å; S251-D253 PolarHBondContact O-N 3.08Å; S251-D253 PolarHBondContact OG-N 2.78Å; S251-D253 PolarHBondContact OG-OD1 3.36Å; S251-D253 PolarHBondContact OG-OD2 2.61Å; S251-K254 PolarHBondContact O-N 3.03Å; S251-S255 PolarHBondContact N-O 3.26Å; S251-V277 PolarHBondContact O-N 2.85Å; S251-V277 VanDerWaalsContact O-N 3.08Å
252S98.8Very high96.8Very high15 Ų1527.6 Ų27.611%0.10515%0.152CC..THydrogen-bonded Turntrans-62.2-12.6167.3-65.80000112.9S233 W234 L236 K254 Q276S233-S252 WeakPolarHBondContact OG-CB 3.32Å; W234-S252 PolarHBondContact O-N 2.71Å; L236-S252 WeakPolarHBondContact CD1-OG 3.34Å; L236-S252 WeakPolarHBondContact CD2-OG 3.42Å; S252-K254 PolarHBondContact O-N 2.94Å; S252-Q276 VanDerWaalsContact CB-OE1 3.25Å; S252-Q276 PolarHBondContact OG-OE1 2.93Å
253D98.7Very high96.9Very high43 Ų4329.3 Ų29.323%0.2316%0.162CC..THydrogen-bonded Turntrans-79.18.4173.571.418000114.3H231 G232 S251 S255H231-D253 WeakPolarHBondContact CA-OD2 3.48Å; H231-D253 VanDerWaalsContact CB-OD2 3.27Å; H231-D253 WeakPolarHBondContact CB-OD2 3.26Å; H231-D253 IonicContact CE1-OD1 3.98Å; H231-D253 IonicContact CG-OD2 2.64Å; H231-D253 IonicContact ND1-OD1 3.37Å; H231-D253 PolarHBondContact ND1-OD1 3.2Å; H231-D253 IonicContact ND1-OD2 2.84Å; H231-D253 PolarHBondContact ND1-OD2 3.45Å; G232-D253 PolarHBondContact N-OD2 2.97Å; S251-D253 VanDerWaalsContact CB-OD1 3.24Å; S251-D253 WeakPolarHBondContact CB-OD1 3.25Å; S251-D253 PolarHBondContact O-N 3.08Å; S251-D253 PolarHBondContact OG-N 2.78Å; S251-D253 PolarHBondContact OG-OD1 3.36Å; S251-D253 PolarHBondContact OG-OD2 2.61Å; D253-S255 PolarHBondContact O-N 3.35Å; D253-S255 WeakPolarHBondContact OD1-CA 3.33Å; D253-S255 VanDerWaalsContact OD1-CB 3.25Å; D253-S255 WeakPolarHBondContact OD1-CB 3.21Å; D253-S255 PolarHBondContact OD1-N 3.12Å; D253-S255 PolarHBondContact OD1-OG 2.96Å; D253-S255 PolarHBondContact OD2-OG 3.3Å
254K98.8Very high97Very high93 Ų9333.3 Ų33.340%0.40417%0.174SC..SBendtrans72.35.8177.8-40-179.2175.3-160.10114.6S251 S252 Q274 D275S251-K254 PolarHBondContact O-N 3.03Å; S252-K254 PolarHBondContact O-N 2.94Å; K254-Q274 WeakPolarHBondContact CD-O 3.46Å; K254-Q274 WeakPolarHBondContact CE-O 3.13Å; K254-Q274 PolarHBondContact NZ-O 3.14Å; K254-D275 WeakPolarHBondContact CA-O 3.38Å; K254-D275 WeakPolarHBondContact CB-O 3.24Å
255S98.8Very high97.3Very high2 Ų230.9 Ų30.91%0.01417%0.17CC..  trans-102.4148-179.775.20000113.1H231 S251 D253 F270H231-S255 PolarHBondContact CE1-OG 2.73Å; H231-S255 VanDerWaalsContact CE1-OG 3.24Å; H231-S255 PolarHBondContact ND1-OG 3.48Å; S251-S255 PolarHBondContact N-O 3.26Å; D253-S255 PolarHBondContact O-N 3.35Å; D253-S255 WeakPolarHBondContact OD1-CA 3.33Å; D253-S255 VanDerWaalsContact OD1-CB 3.25Å; D253-S255 WeakPolarHBondContact OD1-CB 3.21Å; D253-S255 PolarHBondContact OD1-N 3.12Å; D253-S255 PolarHBondContact OD1-OG 2.96Å; D253-S255 PolarHBondContact OD2-OG 3.3Å; S255-F270 WeakPolarHBondContact CA-O 3.29Å
256V98.9Very high97.6Very high0 Ų030.6 Ų30.60%017%0.169CC..EExtended strand (participates in β ladder)trans-110.1125.2165.1175.50000107.7V248 S249 T269 F270 V277 V280 Y301V248-V256 HydrophobicContact CG2-CG1 3.44Å; V248-V256 VanDerWaalsContact CG2-CG1 3.44Å; S249-V256 CarbonylContact O-C 3.55Å; S249-V256 WeakPolarHBondContact O-CA 3.35Å; V256-T269 CarbonylContact O-C 3.57Å; V256-T269 WeakPolarHBondContact O-CA 3.49Å; V256-F270 HydrophobicContact CB-CB 4.27Å; V256-F270 HydrophobicContact CB-CD2 4.14Å; V256-F270 HydrophobicContact CG1-CD2 4.03Å; V256-F270 PolarHBondContact N-O 3.25Å; V256-F270 VanDerWaalsContact N-O 3.13Å; V256-F270 PolarHBondContact O-N 3.04Å; V256-V277 HydrophobicContact CG2-CB 4.38Å; V256-V277 HydrophobicContact CG2-CG1 3.79Å; V256-V277 HydrophobicContact CG2-CG2 4.32Å; V256-V280 HydrophobicContact CG1-CG1 3.77Å; V256-V280 HydrophobicContact CG2-CG1 3.96Å; V256-Y301 HydrophobicContact CB-CE2 4.42Å; V256-Y301 HydrophobicContact CG1-CE2 4.29Å; V256-Y301 HydrophobicContact CG2-CE2 4.32Å
257K98.8Very high97.7Very high23 Ų2332.3 Ų32.310%0.118%0.179CC..EExtended strand (participates in β ladder)trans-116.9135.5-177.7-69.8-176.7179.4-73.50111G230 V248 S249 W259 N268 T269G230-K257 VanDerWaalsContact O-CE 3.25Å; G230-K257 WeakPolarHBondContact O-CE 3.39Å; V248-K257 CarbonylContact C-O 3.59Å; V248-K257 VanDerWaalsContact CA-O 3.3Å; V248-K257 WeakPolarHBondContact CA-O 3.39Å; V248-K257 WeakPolarHBondContact CG2-O 3.45Å; S249-K257 PolarHBondContact N-O 3.07Å; S249-K257 PolarHBondContact O-N 2.95Å; K257-W259 HydrophobicContact CB-CZ2 3.86Å; K257-W259 HydrophobicContact CD-CH2 4.11Å; K257-W259 HydrophobicContact CD-CZ2 3.5Å; K257-W259 VanDerWaalsContact CD-CZ2 3.5Å; K257-W259 HydrophobicContact CG-CZ2 4.31Å; K257-N268 WeakPolarHBondContact CA-O 3.15Å; K257-T269 HydrophobicContact CG-CG2 3.82Å; K257-T269 PolarHBondContact NZ-OG1 2.67Å
258V98.5Very high97.6Very high0 Ų034.3 Ų34.30%019%0.19CC..EExtended strand (participates in β ladder)trans-103.6131.6171.9-172.10000108.2Y5 V248 C266 I267 N268 F270 Y282 I289Y5-V258 HydrophobicContact CD1-CG2 4.22Å; Y5-V258 HydrophobicContact CE1-CB 4.26Å; Y5-V258 HydrophobicContact CE1-CG1 3.95Å; Y5-V258 HydrophobicContact CE1-CG2 3.96Å; V248-V258 HydrophobicContact CG2-CG2 4.47Å; V258-C266 CarbonylContact O-C 3.55Å; V258-C266 WeakPolarHBondContact O-CA 3.23Å; V258-I267 HydrophobicContact CB-CG1 4.04Å; V258-I267 HydrophobicContact CG1-CD1 3.85Å; V258-I267 HydrophobicContact CG1-CG1 3.85Å; V258-I267 WeakPolarHBondContact O-CG1 3.48Å; V258-I267 PolarHBondContact O-N 3.45Å; V258-N268 HydrophobicContact CB-CB 4.3Å; V258-N268 HydrophobicContact CG2-CB 4.44Å; V258-N268 PolarHBondContact N-O 2.96Å; V258-N268 PolarHBondContact O-N 2.95Å; V258-F270 HydrophobicContact CG2-CE2 3.97Å; V258-Y282 WeakPolarHBondContact CG1-OH 3.35Å; V258-I289 HydrophobicContact CG2-CD1 3.84Å
259W98.4Very high97.6Very high6 Ų635.8 Ų35.82%0.02320%0.199CC..EExtended strand (participates in β ladder)trans-123.5146-173.7-54.187.9000110.5I214 L228 H246 F247 S249 K257 A265 C266I214-W259 HydrophobicContact CD1-CZ2 4.04Å; L228-W259 HydrophobicContact CB-CZ3 4.36Å; L228-W259 HydrophobicContact CD2-CD2 4.3Å; L228-W259 HydrophobicContact CD2-CE3 3.82Å; L228-W259 HydrophobicContact CD2-CZ3 4.28Å; H246-W259 VanDerWaalsContact CA-O 3.23Å; H246-W259 WeakPolarHBondContact CA-O 3.15Å; F247-W259 HydrophobicContact CD1-CB 3.99Å; F247-W259 HydrophobicContact CD2-CB 4.13Å; F247-W259 AromaticContact CD2-CD1 3.82Å; F247-W259 HydrophobicContact CD2-CG 4.23Å; F247-W259 HydrophobicContact CE1-CB 3.49Å; F247-W259 VanDerWaalsContact CE1-CB 3.49Å; F247-W259 HydrophobicContact CE1-CG 4.26Å; F247-W259 HydrophobicContact CE2-CB 3.64Å; F247-W259 AromaticContact CE2-CD1 3.35Å; F247-W259 HydrophobicContact CE2-CD2 4.41Å; F247-W259 AromaticContact CE2-CG 3.54Å; F247-W259 HydrophobicContact CE2-CG 3.54Å; F247-W259 HydrophobicContact CG-CB 4.28Å; F247-W259 HydrophobicContact CZ-CB 3.29Å; F247-W259 AromaticContact CZ-CD1 3.89Å; F247-W259 HydrophobicContact CZ-CD2 4.32Å; F247-W259 AromaticContact CZ-CG 3.56Å; F247-W259 HydrophobicContact CZ-CG 3.56Å; F247-W259 PolarHBondContact N-O 3.26Å; F247-W259 PolarHBondContact O-N 3.48Å; S249-W259 PolarHBondContact OG-NE1 2.78Å; K257-W259 HydrophobicContact CB-CZ2 3.86Å; K257-W259 HydrophobicContact CD-CH2 4.11Å; K257-W259 HydrophobicContact CD-CZ2 3.5Å; K257-W259 VanDerWaalsContact CD-CZ2 3.5Å; K257-W259 HydrophobicContact CG-CZ2 4.31Å; W259-A265 WeakPolarHBondContact CA-O 3.36Å; W259-C266 HydrophobicContact CD2-CB 4.29Å; W259-C266 HydrophobicContact CE3-CB 3.72Å; W259-C266 HydrophobicContact CH2-CB 4.06Å; W259-C266 HydrophobicContact CZ3-CB 3.6Å
260D96.7Very high97.6Very high24 Ų2436.3 Ų36.313%0.12820%0.201CC..EExtended strand (participates in β ladder)trans-93.5121.6164.9176.6-42.9000108.4S262 T263 R264 A265 I267D260-S262 VanDerWaalsContact C-N 3.3Å; D260-S262 PolarHBondContact O-N 3.33Å; D260-S262 WeakPolarHBondContact OD1-CA 3.41Å; D260-S262 WeakPolarHBondContact OD1-CB 3.42Å; D260-S262 PolarHBondContact OD1-N 2.85Å; D260-S262 PolarHBondContact OD1-OG 3.42Å; D260-T263 VanDerWaalsContact CB-OG1 3.31Å; D260-T263 WeakPolarHBondContact CB-OG1 3.19Å; D260-T263 PolarHBondContact OD1-N 2.99Å; D260-T263 PolarHBondContact OD1-OG1 3.46Å; D260-R264 WeakPolarHBondContact O-CA 3.46Å; D260-R264 PolarHBondContact O-N 2.81Å; D260-A265 PolarHBondContact N-O 3.36Å; D260-I267 HydrophobicContact CB-CG2 4.02Å
261A94.4Very high97.6Very high11 Ų1143.4 Ų43.49%0.09123%0.232CC..THydrogen-bonded Turntrans-68.4-29.5-176.500000113F240 T245 F247F240-A261 HydrophobicContact CE1-CB 4.33Å; T245-A261 WeakPolarHBondContact O-CB 3.3Å; T245-A261 PolarHBondContact O-N 2.85Å; F247-A261 HydrophobicContact CD1-CB 4.05Å; F247-A261 HydrophobicContact CE1-CB 4.16Å
262S92.9Very high97.5Very high87 Ų8745.5 Ų45.561%0.60824%0.243SC*.THydrogen-bonded Turntrans-78.2-48.8-177.475.10000111.6D260D260-S262 VanDerWaalsContact C-N 3.3Å; D260-S262 PolarHBondContact O-N 3.33Å; D260-S262 WeakPolarHBondContact OD1-CA 3.41Å; D260-S262 WeakPolarHBondContact OD1-CB 3.42Å; D260-S262 PolarHBondContact OD1-N 2.85Å; D260-S262 PolarHBondContact OD1-OG 3.42Å
263T95.7Very high97.5Very high88 Ų8845 Ų4554%0.5424%0.24SC..THydrogen-bonded Turntrans-84.7-17.2-179.765.70000112.4D260 A265D260-T263 VanDerWaalsContact CB-OG1 3.31Å; D260-T263 WeakPolarHBondContact CB-OG1 3.19Å; D260-T263 PolarHBondContact OD1-N 2.99Å; D260-T263 PolarHBondContact OD1-OG1 3.46Å; T263-A265 PolarHBondContact O-N 3.49Å
264R96.4Very high97.5Very high125 Ų12549.5 Ų49.547%0.47226%0.259SS..THydrogen-bonded Turntrans61.130.3-179.1-51.8166.4-170-173.4-6.7112.2A225 L228 D260A225-R264 PolarHBondContact O-NH1 2.89Å; A225-R264 PolarHBondContact O-NH2 3.41Å; L228-R264 HydrophobicContact CD1-CB 4.07Å; L228-R264 HydrophobicContact CD1-CG 4.31Å; L228-R264 HydrophobicContact CD2-CB 4.21Å; L228-R264 HydrophobicContact CG-CB 4.04Å; D260-R264 WeakPolarHBondContact O-CA 3.46Å; D260-R264 PolarHBondContact O-N 2.81Å
265A96.7Very high97.5Very high43 Ų4348.1 Ų48.136%0.35526%0.256SS..EExtended strand (participates in β ladder)trans-107.9144.4-177.800000111W259 D260 T263 I267W259-A265 WeakPolarHBondContact CA-O 3.36Å; D260-A265 PolarHBondContact N-O 3.36Å; T263-A265 PolarHBondContact O-N 3.49Å; A265-I267 PolarHBondContact O-N 3.32Å
266C97.8Very high97.5Very high51 Ų5150.4 Ų50.435%0.34527%0.267SS..EExtended strand (participates in β ladder)trans-74.5115167.3-178.80000108.1V258 W259 N268 T269V258-C266 CarbonylContact O-C 3.55Å; V258-C266 WeakPolarHBondContact O-CA 3.23Å; W259-C266 HydrophobicContact CD2-CB 4.29Å; W259-C266 HydrophobicContact CE3-CB 3.72Å; W259-C266 HydrophobicContact CH2-CB 4.06Å; W259-C266 HydrophobicContact CZ3-CB 3.6Å; C266-N268 PolarHBondContact SG-O 3.18Å; C266-T269 PolarHBondContact SG-OG1 3.2Å
267I96.8Very high97.4Very high67 Ų6750.4 Ų50.434%0.34427%0.267SS..EExtended strand (participates in β ladder)trans-95-22.3-178.459164000112.9Y5 H246 V258 D260 A265Y5-I267 HydrophobicContact CE2-CD1 3.86Å; Y5-I267 HydrophobicContact CE2-CG1 4.41Å; Y5-I267 WeakPolarHBondContact OH-CD1 3.13Å; H246-I267 WeakPolarHBondContact CD2-CD1 3.28Å; V258-I267 HydrophobicContact CB-CG1 4.04Å; V258-I267 HydrophobicContact CG1-CD1 3.85Å; V258-I267 HydrophobicContact CG1-CG1 3.85Å; V258-I267 WeakPolarHBondContact O-CG1 3.48Å; V258-I267 PolarHBondContact O-N 3.45Å; D260-I267 HydrophobicContact CB-CG2 4.02Å; A265-I267 PolarHBondContact O-N 3.32Å
268N97.8Very high97.5Very high42 Ų4251.3 Ų51.323%0.22527%0.27CS..EExtended strand (participates in β ladder)trans-152.4154.9171.8-168.456000111.8Y5 K257 V258 C266 F270Y5-N268 VanDerWaalsContact CB-CG 3.43Å; Y5-N268 WeakPolarHBondContact CB-ND2 3.29Å; Y5-N268 HydrophobicContact CD1-CB 4.32Å; Y5-N268 HydrophobicContact CD2-CB 3.67Å; Y5-N268 HydrophobicContact CE2-CB 4.24Å; Y5-N268 HydrophobicContact CG-CB 3.73Å; K257-N268 WeakPolarHBondContact CA-O 3.15Å; V258-N268 HydrophobicContact CB-CB 4.3Å; V258-N268 HydrophobicContact CG2-CB 4.44Å; V258-N268 PolarHBondContact N-O 2.96Å; V258-N268 PolarHBondContact O-N 2.95Å; C266-N268 PolarHBondContact SG-O 3.18Å; N268-F270 VanDerWaalsContact ND2-CE1 3.28Å; N268-F270 WeakPolarHBondContact ND2-CE1 3.08Å; N268-F270 WeakPolarHBondContact ND2-CE2 3.3Å; N268-F270 WeakPolarHBondContact ND2-CZ 3.26Å
269T98.4Very high97.4Very high32 Ų3251.4 Ų51.420%0.19627%0.27CS..EExtended strand (participates in β ladder)trans-137130.7169.8-560000110.1V256 K257 C266 F271V256-T269 CarbonylContact O-C 3.57Å; V256-T269 WeakPolarHBondContact O-CA 3.49Å; K257-T269 HydrophobicContact CG-CG2 3.82Å; K257-T269 PolarHBondContact NZ-OG1 2.67Å; C266-T269 PolarHBondContact SG-OG1 3.2Å; T269-F271 HydrophobicContact CG2-CD1 4.28Å; T269-F271 HydrophobicContact CG2-CD2 4.04Å; T269-F271 HydrophobicContact CG2-CE1 3.72Å; T269-F271 HydrophobicContact CG2-CE2 3.45Å; T269-F271 VanDerWaalsContact CG2-CE2 3.45Å; T269-F271 HydrophobicContact CG2-CG 4.43Å; T269-F271 HydrophobicContact CG2-CZ 3.29Å
270F98.6Very high97.4Very high11 Ų1151.1 Ų51.15%0.04827%0.269CS..EExtended strand (participates in β ladder)trans-99.1138.6170.7-53.7-79.7000109.9Y5 S255 V256 V258 N268 Y301Y5-F270 HydrophobicContact CD1-CZ 4.02Å; Y5-F270 HydrophobicContact CG-CZ 4.35Å; S255-F270 WeakPolarHBondContact CA-O 3.29Å; V256-F270 HydrophobicContact CB-CB 4.27Å; V256-F270 HydrophobicContact CB-CD2 4.14Å; V256-F270 HydrophobicContact CG1-CD2 4.03Å; V256-F270 PolarHBondContact N-O 3.25Å; V256-F270 VanDerWaalsContact N-O 3.13Å; V256-F270 PolarHBondContact O-N 3.04Å; V258-F270 HydrophobicContact CG2-CE2 3.97Å; N268-F270 VanDerWaalsContact ND2-CE1 3.28Å; N268-F270 WeakPolarHBondContact ND2-CE1 3.08Å; N268-F270 WeakPolarHBondContact ND2-CE2 3.3Å; N268-F270 WeakPolarHBondContact ND2-CZ 3.26Å; F270-Y301 HydrophobicContact CB-CD1 4.41Å; F270-Y301 HydrophobicContact CB-CE1 3.7Å; F270-Y301 AromaticContact CD1-CD1 3.47Å; F270-Y301 HydrophobicContact CD1-CD1 3.47Å; F270-Y301 VanDerWaalsContact CD1-CD1 3.47Å; F270-Y301 AromaticContact CD1-CE1 3.58Å; F270-Y301 HydrophobicContact CD1-CE1 3.58Å; F270-Y301 HydrophobicContact CD1-CG 4.28Å; F270-Y301 AromaticContact CD2-CD1 3.98Å; F270-Y301 HydrophobicContact CD2-CD1 3.98Å; F270-Y301 HydrophobicContact CD2-CD2 4.23Å; F270-Y301 HydrophobicContact CD2-CE1 4.02Å; F270-Y301 HydrophobicContact CD2-CE2 4.25Å; F270-Y301 HydrophobicContact CD2-CG 4.09Å; F270-Y301 AromaticContact CE1-CD1 3.51Å; F270-Y301 HydrophobicContact CE1-CD1 3.51Å; F270-Y301 HydrophobicContact CE1-CE1 4.13Å; F270-Y301 HydrophobicContact CE1-CG 4.04Å; F270-Y301 HydrophobicContact CE2-CD1 4.01Å; F270-Y301 HydrophobicContact CE2-CD2 4.19Å; F270-Y301 AromaticContact CE2-CG 3.83Å; F270-Y301 HydrophobicContact CE2-CG 3.83Å; F270-Y301 AromaticContact CG-CD1 3.7Å; F270-Y301 HydrophobicContact CG-CD1 3.7Å; F270-Y301 AromaticContact CG-CE1 3.5Å; F270-Y301 HydrophobicContact CG-CE1 3.5Å; F270-Y301 VanDerWaalsContact CG-CE1 3.5Å; F270-Y301 HydrophobicContact CG-CE2 4.47Å; F270-Y301 HydrophobicContact CG-CG 4.29Å; F270-Y301 AromaticContact CG-CZ 3.95Å; F270-Y301 AromaticContact CZ-CD1 3.76Å; F270-Y301 HydrophobicContact CZ-CD1 3.76Å; F270-Y301 AromaticContact CZ-CG 3.79Å; F270-Y301 HydrophobicContact CZ-CG 3.79Å
271F98.1Very high97.5Very high148 Ų14852.7 Ų52.765%0.64928%0.275SS*.  trans-125.126.9-179.3-63.8-78.5000111.6T269T269-F271 HydrophobicContact CG2-CD1 4.28Å; T269-F271 HydrophobicContact CG2-CD2 4.04Å; T269-F271 HydrophobicContact CG2-CE1 3.72Å; T269-F271 HydrophobicContact CG2-CE2 3.45Å; T269-F271 VanDerWaalsContact CG2-CE2 3.45Å; T269-F271 HydrophobicContact CG2-CG 4.43Å; T269-F271 HydrophobicContact CG2-CZ 3.29Å
272D98.1Very high97.7Very high44 Ų4453 Ų5324%0.23527%0.273CS..  trans-76.4-30.4-175.4-68.5-83.6000113.5I7 K10 Q274I7-D272 HydrophobicContact CD1-CB 4.11Å; K10-D272 IonicContact NZ-OD1 3.43Å; K10-D272 PolarHBondContact NZ-OD1 2.55Å; D272-Q274 PolarHBondContact O-NE2 2.77Å
273H98.5Very high97.8Very high5 Ų549 Ų492%0.02325%0.246CC..  trans-70140.7179.2-80-75.7000111.5V277 S291 D295 H299H273-V277 HydrophobicContact CB-CG2 3.51Å; H273-V277 VanDerWaalsContact CD2-CG2 3.4Å; H273-V277 WeakPolarHBondContact CD2-CG2 3.44Å; H273-V277 VanDerWaalsContact CG-CG2 3.44Å; H273-S291 PolarHBondContact NE2-OG 2.96Å; H273-D295 WeakPolarHBondContact CA-OD2 3.31Å; H273-D295 WeakPolarHBondContact CB-OD2 3.25Å; H273-D295 IonicContact CE1-OD1 2.78Å; H273-D295 IonicContact CE1-OD2 3.93Å; H273-D295 IonicContact CG-OD2 3.4Å; H273-D295 VanDerWaalsContact ND1-CG 3.28Å; H273-D295 IonicContact ND1-OD1 2.78Å; H273-D295 PolarHBondContact ND1-OD1 3.03Å; H273-D295 VanDerWaalsContact ND1-OD1 3.08Å; H273-D295 IonicContact ND1-OD2 2.76Å; H273-D295 PolarHBondContact ND1-OD2 3.25Å; H273-H299 AromaticContact CD2-CE1 3.99Å; H273-H299 AromaticContact CD2-ND1 3.34Å; H273-H299 PolarHBondContact CD2-ND1 3Å; H273-H299 VanDerWaalsContact CD2-ND1 3.34Å; H273-H299 AromaticContact CE1-CE1 3.68Å; H273-H299 AromaticContact CE1-CG 3.93Å; H273-H299 AromaticContact CE1-ND1 3.22Å; H273-H299 PolarHBondContact CE1-ND1 3.25Å; H273-H299 AromaticContact CG-CE1 3.8Å; H273-H299 AromaticContact CG-ND1 3.61Å; H273-H299 AromaticContact ND1-CE1 3.6Å; H273-H299 AromaticContact ND1-ND1 3.54Å; H273-H299 AromaticContact NE2-CE1 3.91Å; H273-H299 AromaticContact NE2-CG 3.8Å; H273-H299 AromaticContact NE2-ND1 3.07Å; H273-H299 PolarHBondContact NE2-ND1 3.27Å
274Q98.1Very high97.6Very high138 Ų13847.5 Ų47.565%0.64524%0.238SC*.SBendtrans-96-7.7-178.8-59.3-53-5900112.8K254 D272 D295K254-Q274 WeakPolarHBondContact CD-O 3.46Å; K254-Q274 WeakPolarHBondContact CE-O 3.13Å; K254-Q274 PolarHBondContact NZ-O 3.14Å; D272-Q274 PolarHBondContact O-NE2 2.77Å; Q274-D295 HydrophobicContact CB-CB 4.44Å; Q274-D295 PolarHBondContact N-OD2 2.97Å
275D98.6Very high97.4Very high64 Ų6448 Ų4834%0.34224%0.244SC..SBendtrans-147-172.8177.7-144.5-26.3000111.9K254 V277 D294 D295K254-D275 WeakPolarHBondContact CA-O 3.38Å; K254-D275 WeakPolarHBondContact CB-O 3.24Å; D275-V277 PolarHBondContact O-N 2.78Å; D275-D294 HydrophobicContact CB-CB 3.73Å; D275-D295 HydrophobicContact CB-CB 4.22Å
276Q98.6Very high97.3Very high49 Ų4946 Ų4623%0.22923%0.227CC..  trans-54.6135-176.6-57.8-175.879.100112.1L236 S252 G293 D294L236-Q276 HydrophobicContact CD1-CB 4.24Å; S252-Q276 VanDerWaalsContact CB-OE1 3.25Å; S252-Q276 PolarHBondContact OG-OE1 2.93Å; Q276-G293 CarbonylContact O-C 3.58Å; Q276-G293 WeakPolarHBondContact O-CA 3.44Å; Q276-D294 HydrophobicContact CB-CB 4.37Å; Q276-D294 PolarHBondContact NE2-OD2 3.27Å; Q276-D294 PolarHBondContact O-N 2.9Å
277V98.8Very high97.2Very high0 Ų044.9 Ų44.90%022%0.22CC..  trans-10299.9-179.9-168.10000109.9L236 S250 S251 V256 H273 D275L236-V277 WeakPolarHBondContact CD1-O 3.29Å; S250-V277 WeakPolarHBondContact CB-O 3.15Å; S250-V277 PolarHBondContact OG-O 3.43Å; S251-V277 PolarHBondContact O-N 2.85Å; S251-V277 VanDerWaalsContact O-N 3.08Å; V256-V277 HydrophobicContact CG2-CB 4.38Å; V256-V277 HydrophobicContact CG2-CG1 3.79Å; V256-V277 HydrophobicContact CG2-CG2 4.32Å; H273-V277 HydrophobicContact CB-CG2 3.51Å; H273-V277 VanDerWaalsContact CD2-CG2 3.4Å; H273-V277 WeakPolarHBondContact CD2-CG2 3.44Å; H273-V277 VanDerWaalsContact CG-CG2 3.44Å; D275-V277 PolarHBondContact O-N 2.78Å
278W98.8Very high97.2Very high43 Ų4343.1 Ų43.116%0.16321%0.21CC..  trans-74.4-30.3-172.9-80.7102.4000114.7I19 W20 L236 N237 A292 D294I19-W278 WeakPolarHBondContact O-CB 3.45Å; W20-W278 AromaticContact CD1-CD1 3.68Å; W20-W278 AromaticContact CD1-CD2 3.86Å; W20-W278 AromaticContact CD1-CE2 3.72Å; W20-W278 AromaticContact CD1-CG 3.87Å; W20-W278 AromaticContact CD1-NE1 3.58Å; W20-W278 HydrophobicContact CG-CD2 4.31Å; W20-W278 HydrophobicContact CG-CG 4.46Å; W20-W278 AromaticContact NE1-CE2 3.6Å; W20-W278 AromaticContact NE1-CZ2 3.84Å; W20-W278 AromaticContact NE1-NE1 3.59Å; W20-W278 WeakPolarHBondContact O-CB 3.15Å; L236-W278 HydrophobicContact CB-CE3 4.47Å; L236-W278 HydrophobicContact CD1-CD2 3.92Å; L236-W278 HydrophobicContact CD1-CE3 3.98Å; L236-W278 HydrophobicContact CD1-CG 4.25Å; L236-W278 HydrophobicContact CD1-CZ3 4.44Å; L236-W278 HydrophobicContact CD2-CE3 4.33Å; L236-W278 HydrophobicContact CD2-CZ3 4.1Å; L236-W278 HydrophobicContact CG-CE3 4.5Å; N237-W278 WeakPolarHBondContact CB-O 3.22Å; W278-A292 PolarHBondContact N-O 2.75Å; W278-D294 VanDerWaalsContact CD1-OD1 3.25Å; W278-D294 PolarHBondContact NE1-OD1 3.19Å
279C98.1Very high97.2Very high2 Ų241.1 Ų41.11%0.01420%0.199CC..EExtended strand (participates in β ladder)trans-143145.6-174.3-161.50000112.9A22 S291 A292A22-C279 HydrophobicContact CB-CB 4.27Å; A22-C279 PolarHBondContact N-SG 3.5Å; A22-C279 PolarHBondContact O-SG 2.89Å; C279-S291 WeakPolarHBondContact O-CA 3.44Å; C279-A292 PolarHBondContact N-O 2.76Å; C279-A292 VanDerWaalsContact N-O 3.09Å; C279-A292 PolarHBondContact O-N 3.13Å; C279-A292 VanDerWaalsContact O-N 3.08Å
280V98.7Very high97.2Very high0 Ų039.6 Ų39.60%019%0.19CC..EExtended strand (participates in β ladder)trans-138142.4167.8-80.30000110.7N237 A239 V248 V256 I289 V290N237-V280 HydrophobicContact CB-CG2 4.07Å; N237-V280 PolarHBondContact OD1-N 2.89Å; N237-V280 PolarHBondContact OD1-O 2.82Å; A239-V280 WeakPolarHBondContact CB-O 3.38Å; V248-V280 HydrophobicContact CB-CG2 4.48Å; V248-V280 HydrophobicContact CG1-CB 3.8Å; V248-V280 HydrophobicContact CG1-CG2 3.79Å; V248-V280 HydrophobicContact CG2-CB 4.08Å; V248-V280 HydrophobicContact CG2-CG1 4.04Å; V248-V280 HydrophobicContact CG2-CG2 4.16Å; V256-V280 HydrophobicContact CG1-CG1 3.77Å; V256-V280 HydrophobicContact CG2-CG1 3.96Å; V280-I289 HydrophobicContact CB-CG2 4.49Å; V280-I289 HydrophobicContact CG1-CG2 4.38Å; V280-V290 CarbonylContact C-O 3.6Å; V280-V290 WeakPolarHBondContact CA-O 3.4Å
281K98.4Very high97.2Very high57 Ų5739 Ų3925%0.24819%0.188CC..EExtended strand (participates in β ladder)trans-145146.3171.1-69-68168.8-65.50111.1A22 W24 N237 A239 I289 V290A22-K281 WeakPolarHBondContact O-CG 3.32Å; W24-K281 HydrophobicContact CB-CB 4.34Å; N237-K281 PolarHBondContact OD1-NZ 2.82Å; A239-K281 HydrophobicContact CB-CD 3.96Å; K281-I289 CarbonylContact O-C 3.53Å; K281-I289 VanDerWaalsContact O-CA 3.29Å; K281-I289 WeakPolarHBondContact O-CA 3.45Å; K281-V290 HydrophobicContact CB-CG1 3.82Å; K281-V290 PolarHBondContact N-O 3.24Å; K281-V290 PolarHBondContact O-N 2.62Å
282Y97.6Very high97.2Very high16 Ų1632 Ų326%0.06316%0.157CC..EExtended strand (participates in β ladder)trans-80.7151.9165.3-82.5-84.7000110.7F240 V248 V258 G286 K288 I289F240-Y282 WeakPolarHBondContact O-CD2 3.32Å; V248-Y282 HydrophobicContact CB-CD2 4.5Å; V248-Y282 HydrophobicContact CB-CE2 3.75Å; V248-Y282 HydrophobicContact CG1-CD2 3.81Å; V248-Y282 HydrophobicContact CG1-CE2 3.55Å; V258-Y282 WeakPolarHBondContact CG1-OH 3.35Å; Y282-G286 WeakPolarHBondContact CD1-O 3.39Å; Y282-G286 WeakPolarHBondContact CE1-O 3.29Å; Y282-K288 CarbonylContact C-O 3.58Å; Y282-K288 WeakPolarHBondContact CA-O 3.42Å; Y282-I289 HydrophobicContact CD1-CD1 4.35Å; Y282-I289 HydrophobicContact CD1-CG1 3.56Å; Y282-I289 HydrophobicContact CD2-CG1 4.38Å; Y282-I289 HydrophobicContact CE1-CD1 3.65Å; Y282-I289 HydrophobicContact CE1-CG1 3.36Å; Y282-I289 HydrophobicContact CE2-CD1 4.27Å; Y282-I289 HydrophobicContact CE2-CG1 4.2Å; Y282-I289 HydrophobicContact CG-CG1 4.09Å
283N95.4Very high97.3Very high4 Ų429.9 Ų29.92%0.02115%0.145CC..  trans-73.6168162.680.5-28000111W24 E33 K285 G286 S287 K288W24-N283 HydrophobicContact CD2-CB 3.71Å; W24-N283 HydrophobicContact CE3-CB 3.95Å; W24-N283 HydrophobicContact CG-CB 4.25Å; W24-N283 HydrophobicContact CH2-CB 4.19Å; W24-N283 HydrophobicContact CZ2-CB 3.9Å; W24-N283 HydrophobicContact CZ3-CB 4.21Å; E33-N283 PolarHBondContact OE1-ND2 3.18Å; N283-K285 PolarHBondContact O-N 2.83Å; N283-G286 PolarHBondContact O-N 3.37Å; N283-G286 PolarHBondContact OD1-N 2.8Å; N283-S287 PolarHBondContact OD1-N 2.96Å; N283-K288 HydrophobicContact CB-CB 4.17Å; N283-K288 PolarHBondContact N-O 3.13Å; N283-K288 PolarHBondContact OD1-N 3.25Å; N283-K288 PolarHBondContact OD1-O 3.44Å
284S92.1Very high97.3Very high56 Ų5631.3 Ų31.339%0.39215%0.153SC..THydrogen-bonded Turntrans-56.6-22.1-177.662.80000115.4K26K26-S284 WeakPolarHBondContact CD-OG 3.36Å
285K92.3Very high97.3Very high137 Ų13726.3 Ų26.360%0.59613%0.131SC*.THydrogen-bonded Turntrans-93.3-18.7178.7-65.2179.8-177.2171.30113.2P242 N283 S287 L305P242-K285 VanDerWaalsContact CG-C 3.49Å; N283-K285 PolarHBondContact O-N 2.83Å; K285-S287 VanDerWaalsContact C-N 3.28Å; K285-L305 WeakPolarHBondContact O-CD1 3.41Å
286G94.4Very high97.3Very high0 Ų027.9 Ų27.90%013%0.132CC..SBendtrans82.4-0.8-171.800000114.5P242 Y282 N283 L305P242-G286 VanDerWaalsContact CG-N 3.25Å; Y282-G286 WeakPolarHBondContact CD1-O 3.39Å; Y282-G286 WeakPolarHBondContact CE1-O 3.29Å; N283-G286 PolarHBondContact O-N 3.37Å; N283-G286 PolarHBondContact OD1-N 2.8Å; G286-L305 WeakPolarHBondContact O-CD2 3.35Å
287S94.4Very high97.3Very high27 Ų2725.5 Ų25.519%0.18912%0.121CC..SBendtrans-88-7.4-174.365.90000113.4N283 K285 C303N283-S287 PolarHBondContact OD1-N 2.96Å; K285-S287 VanDerWaalsContact C-N 3.28Å; S287-C303 PolarHBondContact O-N 3.38Å
288K96.8Very high97.3Very high30 Ų3025.5 Ų25.513%0.1312%0.121CC..EExtended strand (participates in β ladder)trans-136146.8176.9-56.8-69.9169.2-75.80110.5L8 W24 Y282 N283 I300 Y301 D302L8-K288 HydrophobicContact CD2-CD 3.85Å; L8-K288 VanDerWaalsContact CD2-CE 3.44Å; W24-K288 HydrophobicContact CH2-CB 3.56Å; W24-K288 HydrophobicContact CH2-CG 4.27Å; W24-K288 HydrophobicContact CZ2-CB 4.4Å; W24-K288 HydrophobicContact CZ3-CB 3.8Å; Y282-K288 CarbonylContact C-O 3.58Å; Y282-K288 WeakPolarHBondContact CA-O 3.42Å; N283-K288 HydrophobicContact CB-CB 4.17Å; N283-K288 PolarHBondContact N-O 3.13Å; N283-K288 PolarHBondContact OD1-N 3.25Å; N283-K288 PolarHBondContact OD1-O 3.44Å; K288-I300 HydrophobicContact CB-CG2 4.29Å; K288-I300 HydrophobicContact CD-CG2 4.2Å; K288-Y301 WeakPolarHBondContact CA-O 3.13Å; K288-Y301 WeakPolarHBondContact CD-O 3.25Å; K288-D302 WeakPolarHBondContact CE-OD1 3.5Å; K288-D302 IonicContact NZ-OD1 3.86Å; K288-D302 PolarHBondContact NZ-OD1 3.36Å
289I98.3Very high97.2Very high0 Ų023.6 Ų23.60%011%0.114CC..EExtended strand (participates in β ladder)trans-118.5134.6169.1-66.1164.1000107.9V248 V258 V280 K281 Y282 I300 Y301 C303V248-I289 HydrophobicContact CB-CD1 4.05Å; V248-I289 HydrophobicContact CG1-CG2 4.37Å; V248-I289 HydrophobicContact CG2-CD1 3.97Å; V248-I289 HydrophobicContact CG2-CG2 4.19Å; V258-I289 HydrophobicContact CG2-CD1 3.84Å; V280-I289 HydrophobicContact CB-CG2 4.49Å; V280-I289 HydrophobicContact CG1-CG2 4.38Å; K281-I289 CarbonylContact O-C 3.53Å; K281-I289 VanDerWaalsContact O-CA 3.29Å; K281-I289 WeakPolarHBondContact O-CA 3.45Å; Y282-I289 HydrophobicContact CD1-CD1 4.35Å; Y282-I289 HydrophobicContact CD1-CG1 3.56Å; Y282-I289 HydrophobicContact CD2-CG1 4.38Å; Y282-I289 HydrophobicContact CE1-CD1 3.65Å; Y282-I289 HydrophobicContact CE1-CG1 3.36Å; Y282-I289 HydrophobicContact CE2-CD1 4.27Å; Y282-I289 HydrophobicContact CE2-CG1 4.2Å; Y282-I289 HydrophobicContact CG-CG1 4.09Å; I289-I300 CarbonylContact O-C 3.55Å; I289-I300 VanDerWaalsContact O-CA 3.32Å; I289-I300 WeakPolarHBondContact O-CA 3.32Å; I289-Y301 HydrophobicContact CB-CD2 4.04Å; I289-Y301 HydrophobicContact CG2-CD2 3.93Å; I289-Y301 PolarHBondContact N-O 2.79Å; I289-Y301 VanDerWaalsContact N-O 3.08Å; I289-Y301 PolarHBondContact O-N 2.88Å; I289-C303 WeakPolarHBondContact CD1-SG 3.36Å; I289-C303 WeakPolarHBondContact CG1-SG 3.5Å
290V98.7Very high97.3Very high0 Ų023.5 Ų23.50%011%0.113CC..EExtended strand (participates in β ladder)trans-98.1139.9163.663.60000109.1W24 I35 V280 K281 I298 H299 I300W24-V290 HydrophobicContact CB-CG1 4.26Å; W24-V290 HydrophobicContact CD2-CG1 4.35Å; W24-V290 HydrophobicContact CE3-CB 3.5Å; W24-V290 HydrophobicContact CE3-CG1 3.54Å; W24-V290 HydrophobicContact CZ3-CB 3.67Å; W24-V290 HydrophobicContact CZ3-CG1 4.24Å; I35-V290 HydrophobicContact CD1-CB 4.19Å; I35-V290 HydrophobicContact CD1-CG2 4.09Å; I35-V290 HydrophobicContact CG2-CG2 4.19Å; V280-V290 CarbonylContact C-O 3.6Å; V280-V290 WeakPolarHBondContact CA-O 3.4Å; K281-V290 HydrophobicContact CB-CG1 3.82Å; K281-V290 PolarHBondContact N-O 3.24Å; K281-V290 PolarHBondContact O-N 2.62Å; V290-I298 HydrophobicContact CG2-CG2 3.48Å; V290-I298 VanDerWaalsContact CG2-CG2 3.48Å; V290-H299 CarbonylContact C-O 3.54Å; V290-H299 WeakPolarHBondContact CA-O 3.36Å; V290-I300 HydrophobicContact CB-CD1 3.78Å; V290-I300 HydrophobicContact CG2-CD1 3.69Å
291S98.8Very high97.2Very high0 Ų023.6 Ų23.60%011%0.113CC..EExtended strand (participates in β ladder)trans-133.5152.1166.464.10000111.8H273 C279 I298 H299 Y301H273-S291 PolarHBondContact NE2-OG 2.96Å; C279-S291 WeakPolarHBondContact O-CA 3.44Å; S291-I298 WeakPolarHBondContact O-CA 3.14Å; S291-H299 PolarHBondContact N-O 2.84Å; S291-H299 PolarHBondContact O-N 3.37Å; S291-Y301 WeakPolarHBondContact OG-CE2 3.49Å; S291-Y301 PolarHBondContact OG-OH 3Å
292A98.8Very high97.1Very high0 Ų023 Ų230%011%0.113CC..EExtended strand (participates in β ladder)trans-150.3155.4177.800000111.1I19 W278 C279 A297 I298I19-A292 HydrophobicContact CB-CB 3.87Å; I19-A292 HydrophobicContact CD1-CB 4.16Å; I19-A292 HydrophobicContact CG2-CB 3.53Å; W278-A292 PolarHBondContact N-O 2.75Å; C279-A292 PolarHBondContact N-O 2.76Å; C279-A292 VanDerWaalsContact N-O 3.09Å; C279-A292 PolarHBondContact O-N 3.13Å; C279-A292 VanDerWaalsContact O-N 3.08Å; A292-A297 WeakPolarHBondContact CA-O 3.17Å; A292-I298 HydrophobicContact CB-CG1 4.42Å
293G98.4Very high96.8Very high0 Ų022.5 Ų22.50%011%0.112CC..  trans-166.6-160.8-174.100000116.2I19 Q276 D295 R296I19-G293 PolarHBondContact N-O 3.24Å; I19-G293 WeakPolarHBondContact O-CA 3.49Å; Q276-G293 CarbonylContact O-C 3.58Å; Q276-G293 WeakPolarHBondContact O-CA 3.44Å; G293-D295 PolarHBondContact O-N 3.47Å; G293-R296 PolarHBondContact O-N 3.02Å; G293-R296 VanDerWaalsContact O-N 3.12Å
294D98.7Very high96.4Very high35 Ų3523.7 Ų23.719%0.18712%0.12CC..THydrogen-bonded Turntrans-66.8-22.7-177.6-82.5-6.5000112.9A18 D275 Q276 W278 R296A18-D294 HydrophobicContact CB-CB 4.49Å; A18-D294 WeakPolarHBondContact CB-OD1 3.42Å; D275-D294 HydrophobicContact CB-CB 3.73Å; Q276-D294 HydrophobicContact CB-CB 4.37Å; Q276-D294 PolarHBondContact NE2-OD2 3.27Å; Q276-D294 PolarHBondContact O-N 2.9Å; W278-D294 VanDerWaalsContact CD1-OD1 3.25Å; W278-D294 PolarHBondContact NE1-OD1 3.19Å; D294-R296 PolarHBondContact O-N 3.15Å
295D98.3Very high95.1Very high33 Ų3327.6 Ų27.618%0.17614%0.135CC..THydrogen-bonded Turntrans-74.11.7173.660.68.9000113.7H273 Q274 D275 G293 A297H273-D295 WeakPolarHBondContact CA-OD2 3.31Å; H273-D295 WeakPolarHBondContact CB-OD2 3.25Å; H273-D295 IonicContact CE1-OD1 2.78Å; H273-D295 IonicContact CE1-OD2 3.93Å; H273-D295 IonicContact CG-OD2 3.4Å; H273-D295 VanDerWaalsContact ND1-CG 3.28Å; H273-D295 IonicContact ND1-OD1 2.78Å; H273-D295 PolarHBondContact ND1-OD1 3.03Å; H273-D295 VanDerWaalsContact ND1-OD1 3.08Å; H273-D295 IonicContact ND1-OD2 2.76Å; H273-D295 PolarHBondContact ND1-OD2 3.25Å; Q274-D295 HydrophobicContact CB-CB 4.44Å; Q274-D295 PolarHBondContact N-OD2 2.97Å; D275-D295 HydrophobicContact CB-CB 4.22Å; G293-D295 PolarHBondContact O-N 3.47Å; D295-A297 PolarHBondContact O-N 3.31Å; D295-A297 VanDerWaalsContact O-N 3.11Å; D295-A297 PolarHBondContact OD1-N 3.48Å
296R98.4Very high95.3Very high96 Ų9622.1 Ų22.136%0.36211%0.112SC..  trans61.718.3175.5-43.5176.9-177.4-176.8-15.5112.9A14 D16 D17 G293 D294A14-R296 WeakPolarHBondContact CB-O 3.29Å; A14-R296 PolarHBondContact N-O 3.46Å; D16-R296 PolarHBondContact O-NE 3.17Å; D16-R296 PolarHBondContact O-NH1 3.01Å; D16-R296 PolarHBondContact O-NH2 2.78Å; D17-R296 IonicContact OD1-NH2 3.37Å; D17-R296 PolarHBondContact OD1-NH2 3.49Å; G293-R296 PolarHBondContact O-N 3.02Å; G293-R296 VanDerWaalsContact O-N 3.12Å; D294-R296 PolarHBondContact O-N 3.15Å
297A98.3Very high95.3Very high0 Ų023.3 Ų23.30%012%0.118CC..  trans-103.2148.618000000110.9Q11 A292 D295Q11-A297 CarbonylContact O-C 3.56Å; Q11-A297 WeakPolarHBondContact O-CA 3.06Å; A292-A297 WeakPolarHBondContact CA-O 3.17Å; D295-A297 PolarHBondContact O-N 3.31Å; D295-A297 VanDerWaalsContact O-N 3.11Å; D295-A297 PolarHBondContact OD1-N 3.48Å
298I98.7Very high95.4Very high0 Ų023.1 Ų23.10%011%0.114CC..EExtended strand (participates in β ladder)trans-108.1122.1165.6-57.5168000107.5Q11 A14 I19 T37 W47 L54 V290 S291 A292 I300Q11-I298 HydrophobicContact CB-CB 4.1Å; Q11-I298 PolarHBondContact N-O 2.55Å; Q11-I298 PolarHBondContact O-N 2.84Å; A14-I298 HydrophobicContact CB-CD1 3.62Å; A14-I298 HydrophobicContact CB-CG1 3.66Å; I19-I298 HydrophobicContact CD1-CG1 3.98Å; T37-I298 HydrophobicContact CG2-CD1 3.65Å; T37-I298 HydrophobicContact CG2-CG1 4.21Å; W47-I298 HydrophobicContact CD2-CD1 4.26Å; W47-I298 HydrophobicContact CZ2-CD1 3.95Å; L54-I298 HydrophobicContact CD2-CB 4.17Å; L54-I298 HydrophobicContact CD2-CD1 3.95Å; L54-I298 HydrophobicContact CD2-CG2 3.88Å; V290-I298 HydrophobicContact CG2-CG2 3.48Å; V290-I298 VanDerWaalsContact CG2-CG2 3.48Å; S291-I298 WeakPolarHBondContact O-CA 3.14Å; A292-I298 HydrophobicContact CB-CG1 4.42Å; I298-I300 HydrophobicContact CG2-CD1 4.2Å
299H98.6Very high95.3Very high3 Ų322.6 Ų22.61%0.01411%0.113CC..EExtended strand (participates in β ladder)trans-105.6138172.2-64.8150.4000110.4I7 K10 H273 V290 S291 Y301I7-H299 HydrophobicContact CD1-CB 3.85Å; K10-H299 VanDerWaalsContact CG-CD2 3.5Å; K10-H299 WeakPolarHBondContact CG-CD2 3.2Å; H273-H299 AromaticContact CD2-CE1 3.99Å; H273-H299 AromaticContact CD2-ND1 3.34Å; H273-H299 PolarHBondContact CD2-ND1 3Å; H273-H299 VanDerWaalsContact CD2-ND1 3.34Å; H273-H299 AromaticContact CE1-CE1 3.68Å; H273-H299 AromaticContact CE1-CG 3.93Å; H273-H299 AromaticContact CE1-ND1 3.22Å; H273-H299 PolarHBondContact CE1-ND1 3.25Å; H273-H299 AromaticContact CG-CE1 3.8Å; H273-H299 AromaticContact CG-ND1 3.61Å; H273-H299 AromaticContact ND1-CE1 3.6Å; H273-H299 AromaticContact ND1-ND1 3.54Å; H273-H299 AromaticContact NE2-CE1 3.91Å; H273-H299 AromaticContact NE2-CG 3.8Å; H273-H299 AromaticContact NE2-ND1 3.07Å; H273-H299 PolarHBondContact NE2-ND1 3.27Å; V290-H299 CarbonylContact C-O 3.54Å; V290-H299 WeakPolarHBondContact CA-O 3.36Å; S291-H299 PolarHBondContact N-O 2.84Å; S291-H299 PolarHBondContact O-N 3.37Å; H299-Y301 HydrophobicContact CB-CE1 4.25Å; H299-Y301 HydrophobicContact CB-CE2 4.1Å; H299-Y301 PolarHBondContact ND1-OH 2.84Å
300I98.3Very high95.1Very high0 Ų024.1 Ų24.10%012%0.12CC..EExtended strand (participates in β ladder)trans-113.8121.4170.4-50.7-64000108L8 F9 W24 I35 W49 K288 I289 V290 I298L8-I300 WeakPolarHBondContact CA-O 3.38Å; L8-I300 WeakPolarHBondContact CB-O 3.37Å; L8-I300 PolarHBondContact N-O 3.17Å; F9-I300 HydrophobicContact CB-CB 4.07Å; F9-I300 HydrophobicContact CB-CG1 4.26Å; F9-I300 HydrophobicContact CD1-CG1 4.41Å; F9-I300 PolarHBondContact N-O 2.94Å; F9-I300 VanDerWaalsContact N-O 3.1Å; F9-I300 PolarHBondContact O-N 2.77Å; W24-I300 HydrophobicContact CH2-CD1 3.9Å; W24-I300 HydrophobicContact CH2-CG2 3.82Å; W24-I300 HydrophobicContact CZ3-CD1 3.84Å; W24-I300 HydrophobicContact CZ3-CG2 4.2Å; I35-I300 HydrophobicContact CD1-CD1 3.6Å; W49-I300 HydrophobicContact CE3-CG1 4.1Å; W49-I300 HydrophobicContact CH2-CB 4.14Å; W49-I300 HydrophobicContact CH2-CG1 4.24Å; W49-I300 HydrophobicContact CH2-CG2 3.84Å; W49-I300 HydrophobicContact CZ2-CG2 3.96Å; W49-I300 HydrophobicContact CZ3-CB 4.19Å; W49-I300 HydrophobicContact CZ3-CG1 3.77Å; W49-I300 HydrophobicContact CZ3-CG2 4.21Å; K288-I300 HydrophobicContact CB-CG2 4.29Å; K288-I300 HydrophobicContact CD-CG2 4.2Å; I289-I300 CarbonylContact O-C 3.55Å; I289-I300 VanDerWaalsContact O-CA 3.32Å; I289-I300 WeakPolarHBondContact O-CA 3.32Å; V290-I300 HydrophobicContact CB-CD1 3.78Å; V290-I300 HydrophobicContact CG2-CD1 3.69Å; I298-I300 HydrophobicContact CG2-CD1 4.2Å
301Y97.8Very high94.9Very high1 Ų125.7 Ų25.70%0.00413%0.129CC..EExtended strand (participates in β ladder)trans-102.5142.5177.6-52.5-75.2000110.9S6 I7 V256 F270 K288 I289 S291 H299S6-Y301 CarbonylContact O-C 3.58Å; S6-Y301 VanDerWaalsContact O-CA 3.26Å; S6-Y301 WeakPolarHBondContact O-CA 3.27Å; I7-Y301 HydrophobicContact CB-CD1 4.08Å; I7-Y301 HydrophobicContact CB-CE1 4.3Å; I7-Y301 HydrophobicContact CD1-CD1 4.04Å; I7-Y301 HydrophobicContact CD1-CE1 3.6Å; I7-Y301 HydrophobicContact CG1-CD1 4.29Å; I7-Y301 HydrophobicContact CG1-CE1 4.32Å; V256-Y301 HydrophobicContact CB-CE2 4.42Å; V256-Y301 HydrophobicContact CG1-CE2 4.29Å; V256-Y301 HydrophobicContact CG2-CE2 4.32Å; F270-Y301 HydrophobicContact CB-CD1 4.41Å; F270-Y301 HydrophobicContact CB-CE1 3.7Å; F270-Y301 AromaticContact CD1-CD1 3.47Å; F270-Y301 HydrophobicContact CD1-CD1 3.47Å; F270-Y301 VanDerWaalsContact CD1-CD1 3.47Å; F270-Y301 AromaticContact CD1-CE1 3.58Å; F270-Y301 HydrophobicContact CD1-CE1 3.58Å; F270-Y301 HydrophobicContact CD1-CG 4.28Å; F270-Y301 AromaticContact CD2-CD1 3.98Å; F270-Y301 HydrophobicContact CD2-CD1 3.98Å; F270-Y301 HydrophobicContact CD2-CD2 4.23Å; F270-Y301 HydrophobicContact CD2-CE1 4.02Å; F270-Y301 HydrophobicContact CD2-CE2 4.25Å; F270-Y301 HydrophobicContact CD2-CG 4.09Å; F270-Y301 AromaticContact CE1-CD1 3.51Å; F270-Y301 HydrophobicContact CE1-CD1 3.51Å; F270-Y301 HydrophobicContact CE1-CE1 4.13Å; F270-Y301 HydrophobicContact CE1-CG 4.04Å; F270-Y301 HydrophobicContact CE2-CD1 4.01Å; F270-Y301 HydrophobicContact CE2-CD2 4.19Å; F270-Y301 AromaticContact CE2-CG 3.83Å; F270-Y301 HydrophobicContact CE2-CG 3.83Å; F270-Y301 AromaticContact CG-CD1 3.7Å; F270-Y301 HydrophobicContact CG-CD1 3.7Å; F270-Y301 AromaticContact CG-CE1 3.5Å; F270-Y301 HydrophobicContact CG-CE1 3.5Å; F270-Y301 VanDerWaalsContact CG-CE1 3.5Å; F270-Y301 HydrophobicContact CG-CE2 4.47Å; F270-Y301 HydrophobicContact CG-CG 4.29Å; F270-Y301 AromaticContact CG-CZ 3.95Å; F270-Y301 AromaticContact CZ-CD1 3.76Å; F270-Y301 HydrophobicContact CZ-CD1 3.76Å; F270-Y301 AromaticContact CZ-CG 3.79Å; F270-Y301 HydrophobicContact CZ-CG 3.79Å; K288-Y301 WeakPolarHBondContact CA-O 3.13Å; K288-Y301 WeakPolarHBondContact CD-O 3.25Å; I289-Y301 HydrophobicContact CB-CD2 4.04Å; I289-Y301 HydrophobicContact CG2-CD2 3.93Å; I289-Y301 PolarHBondContact N-O 2.79Å; I289-Y301 VanDerWaalsContact N-O 3.08Å; I289-Y301 PolarHBondContact O-N 2.88Å; S291-Y301 WeakPolarHBondContact OG-CE2 3.49Å; S291-Y301 PolarHBondContact OG-OH 3Å; H299-Y301 HydrophobicContact CB-CE1 4.25Å; H299-Y301 HydrophobicContact CB-CE2 4.1Å; H299-Y301 PolarHBondContact ND1-OH 2.84Å
302D95.9Very high94.6Very high46 Ų4627.5 Ų27.525%0.24614%0.138CC..EExtended strand (participates in β ladder)trans-83.3133.1165.8-166.228.8000110.5Y5 S6 L8 K288Y5-D302 WeakPolarHBondContact CA-O 3.35Å; S6-D302 PolarHBondContact N-O 3.35Å; S6-D302 PolarHBondContact O-N 3.31Å; L8-D302 HydrophobicContact CB-CB 4.5Å; K288-D302 WeakPolarHBondContact CE-OD1 3.5Å; K288-D302 IonicContact NZ-OD1 3.86Å; K288-D302 PolarHBondContact NZ-OD1 3.36Å
303C92.1Very high94.3Very high4 Ų429.6 Ų29.63%0.02715%0.148CC..  trans-120.8118.9-178.7-62.40000109.7Y5 S287 I289 L305Y5-C303 HydrophobicContact CD1-CB 4.26Å; Y5-C303 HydrophobicContact CE1-CB 3.85Å; S287-C303 PolarHBondContact O-N 3.38Å; I289-C303 WeakPolarHBondContact CD1-SG 3.36Å; I289-C303 WeakPolarHBondContact CG1-SG 3.5Å; C303-L305 PolarHBondContact O-N 3.45Å; C303-L305 VanDerWaalsContact O-N 3.09Å
304P86.1Confident93.9Very high29 Ų2932.1 Ų32.119%0.18816%0.161CC..  trans-67.4107.6170.327.9-32.7000109.4T3 Y5T3-P304 WeakPolarHBondContact O-CB 3.25Å; T3-P304 WeakPolarHBondContact O-CG 3.27Å; Y5-P304 HydrophobicContact CD2-CG 3.82Å; Y5-P304 HydrophobicContact CE1-CG 4.44Å; Y5-P304 HydrophobicContact CE2-CG 3.7Å; Y5-P304 HydrophobicContact CG-CG 4.22Å
305L65.6Low93.5Very high138 Ų13831.8 Ų31.872%0.72316%0.158SC*.  trans-82.90161.7-64169.6000110D243 K285 G286 C303D243-L305 HydrophobicContact CB-CD2 4.15Å; D243-L305 WeakPolarHBondContact OD2-CD2 3.3Å; K285-L305 WeakPolarHBondContact O-CD1 3.41Å; G286-L305 WeakPolarHBondContact O-CD2 3.35Å; C303-L305 PolarHBondContact O-N 3.45Å; C303-L305 VanDerWaalsContact O-N 3.09Å

Retrieved 305 of 305 residues in 237.4 ms (Link to these results)

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