Q2G043_STAA8 Loading...

Acetyltransferase

AlphaFold DB , UniProt , Accession Q2G043, Species STAA8 (Staphylococcus aureus (strain NCTC 8325 / PS 47)), Gene n/a, Length 161 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
1M44.1Very low67.2Low239 Ų239122.3 Ų122.3100%1.17759%0.589SS**  0123.70-163.4171.7176.400107.1K3M1-K3 PolarHBondContact O-N 3.24Å
2R59.7Low68.7Low68 Ų68117 Ų11726%0.25757%0.57SS.*  trans-63.6126.5-177.6-64.4-173-163.3168.115.6109.2F4 P123 S140R2-F4 HydrophobicContact CB-CD2 3.92Å; R2-F4 HydrophobicContact CB-CE1 4.48Å; R2-F4 HydrophobicContact CB-CE2 3.45Å; R2-F4 VanDerWaalsContact CB-CE2 3.45Å; R2-F4 HydrophobicContact CB-CZ 3.79Å; R2-F4 VanDerWaalsContact CD-CZ 3.44Å; R2-F4 HydrophobicContact CG-CE2 4.21Å; R2-F4 HydrophobicContact CG-CZ 4.29Å; R2-F4 PolarHBondContact O-N 3.38Å; R2-P123 PolarHBondContact NH1-O 2.88Å; R2-S140 PolarHBondContact NH2-O 2.84Å
3K59.3Low70.2Confident201 Ų201112.2 Ų112.287%0.87455%0.549SS*.  trans-7790.8176.2-81.4-175.7177.3178.70109M1M1-K3 PolarHBondContact O-N 3.24Å
4F73.7Confident71.4Confident52 Ų52104.5 Ų104.523%0.22851%0.511CS..  trans-91.2145.2170.1-67.4-61.5000110.6R2 R103 P123R2-F4 HydrophobicContact CB-CD2 3.92Å; R2-F4 HydrophobicContact CB-CE1 4.48Å; R2-F4 HydrophobicContact CB-CE2 3.45Å; R2-F4 VanDerWaalsContact CB-CE2 3.45Å; R2-F4 HydrophobicContact CB-CZ 3.79Å; R2-F4 VanDerWaalsContact CD-CZ 3.44Å; R2-F4 HydrophobicContact CG-CE2 4.21Å; R2-F4 HydrophobicContact CG-CZ 4.29Å; R2-F4 PolarHBondContact O-N 3.38Å; F4-R103 HydrophobicContact CB-CB 4.13Å; F4-R103 HydrophobicContact CD1-CB 4.14Å; F4-R103 HydrophobicContact CD1-CG 4.4Å; F4-R103 HydrophobicContact CG-CB 4.04Å; F4-P123 HydrophobicContact CE1-CB 3.78Å; F4-P123 WeakPolarHBondContact CE1-O 3.31Å; F4-P123 HydrophobicContact CZ-CB 4.47Å; F4-P123 WeakPolarHBondContact CZ-O 3.5Å
5L73.7Confident72.6Confident108 Ų108103.6 Ų103.657%0.56551%0.509SS*.EExtended strand (participates in β ladder)trans-83.9120.8151-71.4170000106.3R103 Y104L5-R103 WeakPolarHBondContact O-CA 3.17Å; L5-Y104 HydrophobicContact CB-CD1 4.05Å; L5-Y104 HydrophobicContact CB-CD2 4.5Å; L5-Y104 HydrophobicContact CB-CE1 3.43Å; L5-Y104 VanDerWaalsContact CB-CE1 3.43Å; L5-Y104 HydrophobicContact CB-CE2 3.95Å; L5-Y104 HydrophobicContact CD1-CE1 4.43Å; L5-Y104 HydrophobicContact CD1-CE2 3.67Å; L5-Y104 WeakPolarHBondContact CD1-OH 3.33Å; L5-Y104 HydrophobicContact CG-CE2 4.38Å; L5-Y104 PolarHBondContact N-O 3.04Å; L5-Y104 VanDerWaalsContact N-O 3.1Å; L5-Y104 WeakPolarHBondContact O-CD1 3.5Å; L5-Y104 PolarHBondContact O-N 2.77Å; L5-Y104 VanDerWaalsContact O-N 3.12Å
6S75.2Confident73.8Confident58 Ų58110.2 Ų110.241%0.40653%0.527SS..EExtended strand (participates in β ladder)trans-127.1140.3-170.3141.40000109.9E101 F102S6-E101 WeakPolarHBondContact CB-OE1 3.39Å; S6-E101 PolarHBondContact OG-OE1 3.05Å; S6-F102 WeakPolarHBondContact CA-O 3.36Å
7K72.7Confident74.4Confident121 Ų121110.9 Ų110.953%0.52652%0.523SS..EExtended strand (participates in β ladder)trans-130.8116.4170.7-70.8-175.5179.9179.30108.9L21 E101 F102K7-L21 HydrophobicContact CD-CD2 3.89Å; K7-E101 WeakPolarHBondContact O-CA 3.21Å; K7-F102 PolarHBondContact N-O 3.24Å; K7-F102 PolarHBondContact O-N 3.17Å; K7-F102 VanDerWaalsContact O-N 3.08Å
8T72.3Confident75.3Confident93 Ų93105.4 Ų105.457%0.57150%0.498SS*.EExtended strand (participates in β ladder)trans-89.2142.4178.551.50000111.5D100 E101T8-D100 CarbonylContact C-O 3.51Å; T8-D100 WeakPolarHBondContact CA-O 3.26Å; T8-E101 HydrophobicContact CG2-CG 4.45Å
9H67.4Low76.1Confident73 Ų73106.6 Ų106.634%0.33850%0.498SS..  trans-145.1141.3-174.8-63.8-55.1000111.4D100H9-D100 PolarHBondContact N-O 3.12Å; H9-D100 WeakPolarHBondContact O-CB 3.33Å
10H67Low76.6Confident157 Ų157111 Ų11173%0.72751%0.51SS*.SBendtrans-108.86.9-167.1-70.1-68.9000116.2
11H74.7Confident77.1Confident175 Ų175107.8 Ų107.881%0.8150%0.497SS*.SBendtrans-135.7-41.8-169.5-62.6-64.1000116.6
12T84.7Confident79.4Confident59 Ų5996.8 Ų96.836%0.36244%0.443SS..SBendtrans-142.9139.5-179.8560000108.6R17T12-R17 PolarHBondContact OG1-NE 2.97Å
13N88.2Confident81.1Confident55 Ų55101.2 Ų101.229%0.29446%0.464SS..  trans-58148.3-17873.664.2000112.3L15 W16 V99N13-L15 PolarHBondContact O-N 3.37Å; N13-L15 WeakPolarHBondContact OD1-CB 3.42Å; N13-L15 PolarHBondContact OD1-N 2.87Å; N13-W16 PolarHBondContact O-N 3.04Å; N13-V99 WeakPolarHBondContact CA-O 3.43Å; N13-V99 WeakPolarHBondContact CB-O 3.47Å
14P87.6Confident82.9Confident4 Ų497.2 Ų97.23%0.02645%0.447CS..G310 helixtrans-60.6-22.8-170.5-24.134.2000114.3W16 R17 V18 L21 L98 V99 F102P14-W16 VanDerWaalsContact C-N 3.32Å; P14-W16 PolarHBondContact O-N 2.6Å; P14-R17 CarbonylContact O-C 3.6Å; P14-R17 VanDerWaalsContact O-C 3.31Å; P14-R17 PolarHBondContact O-N 2.85Å; P14-R17 VanDerWaalsContact O-N 3.12Å; P14-V18 WeakPolarHBondContact O-CA 3.48Å; P14-V18 PolarHBondContact O-N 3.08Å; P14-L21 HydrophobicContact CB-CD1 4Å; P14-L98 WeakPolarHBondContact CD-O 3.36Å; P14-V99 WeakPolarHBondContact CD-O 3.4Å; P14-F102 HydrophobicContact CB-CB 3.85Å; P14-F102 HydrophobicContact CB-CD2 4.3Å; P14-F102 HydrophobicContact CB-CG 4.5Å; P14-F102 HydrophobicContact CG-CB 3.95Å
15L89.3Confident84Confident91 Ų9198.7 Ų98.748%0.47646%0.463SS..G310 helixtrans-66.2-32.8-178.2-66.4176.8000112.7N13 R17 V18 A97N13-L15 PolarHBondContact O-N 3.37Å; N13-L15 WeakPolarHBondContact OD1-CB 3.42Å; N13-L15 PolarHBondContact OD1-N 2.87Å; L15-R17 PolarHBondContact O-N 2.78Å; L15-R17 VanDerWaalsContact O-N 3.17Å; L15-V18 HydrophobicContact CD2-CG2 4.43Å; L15-V18 WeakPolarHBondContact O-CB 3.09Å; L15-V18 WeakPolarHBondContact O-CG1 3.37Å; L15-V18 PolarHBondContact O-N 3.41Å; L15-A97 HydrophobicContact CD1-CB 4.17Å; L15-A97 HydrophobicContact CD2-CB 3.65Å; L15-A97 HydrophobicContact CG-CB 3.7Å
16W90.8Very high85.1Confident209 Ų20996.4 Ų96.479%0.79245%0.449SS*.G310 helixtrans-62.6-22.4174.4-78.6102000113.8N13 P14N13-W16 PolarHBondContact O-N 3.04Å; P14-W16 VanDerWaalsContact C-N 3.32Å; P14-W16 PolarHBondContact O-N 2.6Å
17R85Confident86.2Confident123 Ų12394 Ų9446%0.46443%0.432SS..G310 helixtrans-123.222.8-179.4-58.3-179.2-173.3-162-1.5111.1T12 P14 L15 Y19 R20T12-R17 PolarHBondContact OG1-NE 2.97Å; P14-R17 CarbonylContact O-C 3.6Å; P14-R17 VanDerWaalsContact O-C 3.31Å; P14-R17 PolarHBondContact O-N 2.85Å; P14-R17 VanDerWaalsContact O-N 3.12Å; L15-R17 PolarHBondContact O-N 2.78Å; L15-R17 VanDerWaalsContact O-N 3.17Å; R17-Y19 PolarHBondContact O-N 3.25Å; R17-R20 HydrophobicContact CB-CG 4.42Å; R17-R20 VanDerWaalsContact O-CB 3.31Å; R17-R20 WeakPolarHBondContact O-CB 3.36Å; R17-R20 PolarHBondContact O-N 3.21Å
18V89.8Confident87.4Confident12 Ų1293.6 Ų93.67%0.07343%0.43CS..Hα-helixtrans-55.4-32.9-172.6700000112P14 L15 R20 L21 V22 F73P14-V18 WeakPolarHBondContact O-CA 3.48Å; P14-V18 PolarHBondContact O-N 3.08Å; L15-V18 HydrophobicContact CD2-CG2 4.43Å; L15-V18 WeakPolarHBondContact O-CB 3.09Å; L15-V18 WeakPolarHBondContact O-CG1 3.37Å; L15-V18 PolarHBondContact O-N 3.41Å; V18-R20 PolarHBondContact O-N 3.41Å; V18-L21 CarbonylContact O-C 3.56Å; V18-L21 WeakPolarHBondContact O-CA 3.44Å; V18-L21 WeakPolarHBondContact O-CB 3.12Å; V18-L21 PolarHBondContact O-N 3.1Å; V18-V22 HydrophobicContact CG2-CG2 3.64Å; V18-V22 WeakPolarHBondContact O-CG2 3.4Å; V18-V22 PolarHBondContact O-N 3.06Å; V18-F73 HydrophobicContact CG2-CD2 4.43Å; V18-F73 HydrophobicContact CG2-CE1 4.39Å; V18-F73 HydrophobicContact CG2-CE2 3.44Å; V18-F73 VanDerWaalsContact CG2-CE2 3.44Å; V18-F73 HydrophobicContact CG2-CZ 3.43Å; V18-F73 VanDerWaalsContact CG2-CZ 3.43Å
19Y90.2Very high88.6Confident127 Ų12794.1 Ų94.150%0.49843%0.425SS..Hα-helixtrans-75.7-5.5179.3-55.1-55.5000115.5R17 V22 F24 V27R17-Y19 PolarHBondContact O-N 3.25Å; Y19-V22 CarbonylContact C-O 3.31Å; Y19-V22 WeakPolarHBondContact CA-O 3.1Å; Y19-F24 HydrophobicContact CD1-CB 3.73Å; Y19-F24 HydrophobicContact CD1-CD2 4.13Å; Y19-F24 HydrophobicContact CD1-CG 4.46Å; Y19-F24 HydrophobicContact CD2-CD2 4.43Å; Y19-F24 HydrophobicContact CE1-CB 4Å; Y19-F24 AromaticContact CE1-CD2 3.61Å; Y19-F24 HydrophobicContact CE1-CD2 3.61Å; Y19-F24 HydrophobicContact CE1-CG 4.28Å; Y19-F24 AromaticContact CE2-CD2 3.94Å; Y19-F24 HydrophobicContact CE2-CD2 3.94Å; Y19-F24 HydrophobicContact CG-CB 4.16Å; Y19-F24 AromaticContact CZ-CD2 3.5Å; Y19-V27 HydrophobicContact CE1-CB 4.49Å; Y19-V27 HydrophobicContact CE1-CG2 4.45Å
20R87.5Confident90.1Very high195 Ų19590.9 Ų90.974%0.73641%0.41SS*.Hα-helixtrans-83.1-20.2163.1-59.3-172.8179.7-179.5-1112R17 V18R17-R20 HydrophobicContact CB-CG 4.42Å; R17-R20 VanDerWaalsContact O-CB 3.31Å; R17-R20 WeakPolarHBondContact O-CB 3.36Å; R17-R20 PolarHBondContact O-N 3.21Å; V18-R20 PolarHBondContact O-N 3.41Å
21L87Confident91.6Very high44 Ų4485.9 Ų85.923%0.2339%0.39CS..Hα-helixtrans-95.5-42.5179.2-59.6174.7000111.7K7 P14 V18 F102K7-L21 HydrophobicContact CD-CD2 3.89Å; P14-L21 HydrophobicContact CB-CD1 4Å; V18-L21 CarbonylContact O-C 3.56Å; V18-L21 WeakPolarHBondContact O-CA 3.44Å; V18-L21 WeakPolarHBondContact O-CB 3.12Å; V18-L21 PolarHBondContact O-N 3.1Å; L21-F102 HydrophobicContact CD1-CB 3.92Å; L21-F102 HydrophobicContact CD1-CD1 4.08Å; L21-F102 HydrophobicContact CD1-CD2 3.99Å; L21-F102 HydrophobicContact CD1-CG 3.72Å
22V92.2Very high92.7Very high8 Ų880.9 Ų80.95%0.04837%0.369CS..SBendtrans-131.7137.6-178.7-74.50000111.1V18 Y19 F24 V27 F73 Y74V18-V22 HydrophobicContact CG2-CG2 3.64Å; V18-V22 WeakPolarHBondContact O-CG2 3.4Å; V18-V22 PolarHBondContact O-N 3.06Å; Y19-V22 CarbonylContact C-O 3.31Å; Y19-V22 WeakPolarHBondContact CA-O 3.1Å; V22-F24 PolarHBondContact O-N 3.03Å; V22-V27 HydrophobicContact CB-CG2 4.18Å; V22-V27 HydrophobicContact CG2-CG2 3.84Å; V22-F73 HydrophobicContact CG1-CB 4.28Å; V22-F73 HydrophobicContact CG1-CD2 4.49Å; V22-F73 HydrophobicContact CG1-CG 4.41Å; V22-F73 HydrophobicContact CG2-CD1 4.28Å; V22-F73 HydrophobicContact CG2-CD2 4.12Å; V22-F73 HydrophobicContact CG2-CE1 4.43Å; V22-F73 HydrophobicContact CG2-CE2 4.25Å; V22-F73 HydrophobicContact CG2-CG 4.16Å; V22-F73 HydrophobicContact CG2-CZ 4.43Å; V22-Y74 HydrophobicContact CG1-CE1 3.92Å; V22-Y74 HydrophobicContact CG1-CE2 4.11Å; V22-Y74 VanDerWaalsContact CG1-CZ 3.45Å; V22-Y74 WeakPolarHBondContact CG1-OH 3.2Å
23K95.1Very high93.3Very high160 Ų16078.9 Ų78.970%0.69636%0.356SS*.  trans-65.7130.6-178.3-65.8-176.2179.4-178.70111.2S25 K26 V27K23-S25 VanDerWaalsContact C-N 3.3Å; K23-S25 PolarHBondContact O-N 3.27Å; K23-K26 HydrophobicContact CB-CB 4.3Å; K23-K26 WeakPolarHBondContact O-CB 3.09Å; K23-K26 PolarHBondContact O-N 3.12Å; K23-V27 PolarHBondContact O-N 3.28Å
24F96.5Very high93.8Very high117 Ų11776.3 Ų76.351%0.51334%0.342SS..Hα-helixtrans-51.1-47.2176.4175.1-95.7000112.5Y19 V22 K26 V27 F28Y19-F24 HydrophobicContact CD1-CB 3.73Å; Y19-F24 HydrophobicContact CD1-CD2 4.13Å; Y19-F24 HydrophobicContact CD1-CG 4.46Å; Y19-F24 HydrophobicContact CD2-CD2 4.43Å; Y19-F24 HydrophobicContact CE1-CB 4Å; Y19-F24 AromaticContact CE1-CD2 3.61Å; Y19-F24 HydrophobicContact CE1-CD2 3.61Å; Y19-F24 HydrophobicContact CE1-CG 4.28Å; Y19-F24 AromaticContact CE2-CD2 3.94Å; Y19-F24 HydrophobicContact CE2-CD2 3.94Å; Y19-F24 HydrophobicContact CG-CB 4.16Å; Y19-F24 AromaticContact CZ-CD2 3.5Å; V22-F24 PolarHBondContact O-N 3.03Å; F24-K26 VanDerWaalsContact C-N 3.28Å; F24-K26 PolarHBondContact O-N 2.82Å; F24-V27 PolarHBondContact O-N 2.64Å; F24-V27 VanDerWaalsContact O-N 3.16Å; F24-F28 HydrophobicContact CE1-CB 4.16Å; F24-F28 HydrophobicContact CE1-CD2 4.44Å; F24-F28 HydrophobicContact CE1-CG 4.34Å; F24-F28 HydrophobicContact CZ-CB 4.34Å; F24-F28 HydrophobicContact CZ-CD2 4.14Å; F24-F28 HydrophobicContact CZ-CG 4.44Å; F24-F28 VanDerWaalsContact O-CB 3.32Å; F24-F28 WeakPolarHBondContact O-CB 3.4Å; F24-F28 PolarHBondContact O-N 2.75Å
25S97.1Very high94.3Very high83 Ų8379.6 Ų79.658%0.5836%0.357SS*.Hα-helixtrans-60.5-34.6-179.654.40000113.5K23 K29K23-S25 VanDerWaalsContact C-N 3.3Å; K23-S25 PolarHBondContact O-N 3.27Å; S25-K29 VanDerWaalsContact O-CB 3.31Å; S25-K29 WeakPolarHBondContact O-CB 3.31Å; S25-K29 PolarHBondContact O-N 3.18Å
26K97Very high94.6Very high60 Ų6082.8 Ų82.826%0.26137%0.367SS..Hα-helixtrans-66-51.6174-177.3-171.1-178.4-165.30110.4K23 F24 F28 K29 N30 F73 E76K23-K26 HydrophobicContact CB-CB 4.3Å; K23-K26 WeakPolarHBondContact O-CB 3.09Å; K23-K26 PolarHBondContact O-N 3.12Å; F24-K26 VanDerWaalsContact C-N 3.28Å; F24-K26 PolarHBondContact O-N 2.82Å; K26-F28 VanDerWaalsContact C-N 3.33Å; K26-F28 PolarHBondContact O-N 2.82Å; K26-K29 PolarHBondContact O-N 3.16Å; K26-N30 WeakPolarHBondContact O-CB 3.38Å; K26-N30 PolarHBondContact O-N 2.99Å; K26-N30 PolarHBondContact O-OD1 3.06Å; K26-F73 WeakPolarHBondContact CE-O 3.47Å; K26-F73 PolarHBondContact NZ-O 2.82Å; K26-E76 IonicContact NZ-OE1 2.64Å; K26-E76 PolarHBondContact NZ-OE1 3.49Å; K26-E76 IonicContact NZ-OE2 3.58Å; K26-E76 PolarHBondContact NZ-OE2 3.16Å
27V97.4Very high94.9Very high8 Ų873 Ų735%0.04833%0.331CS..Hα-helixtrans-60.1-46.4-179.8179.40000110.4Y19 V22 K23 F24 K29 N30 V31 I72 F73Y19-V27 HydrophobicContact CE1-CB 4.49Å; Y19-V27 HydrophobicContact CE1-CG2 4.45Å; V22-V27 HydrophobicContact CB-CG2 4.18Å; V22-V27 HydrophobicContact CG2-CG2 3.84Å; K23-V27 PolarHBondContact O-N 3.28Å; F24-V27 PolarHBondContact O-N 2.64Å; F24-V27 VanDerWaalsContact O-N 3.16Å; V27-K29 PolarHBondContact O-N 3.27Å; V27-N30 PolarHBondContact O-N 2.96Å; V27-V31 HydrophobicContact CG1-CG2 4.28Å; V27-V31 VanDerWaalsContact O-CG2 3.3Å; V27-V31 WeakPolarHBondContact O-CG2 3.42Å; V27-V31 PolarHBondContact O-N 2.82Å; V27-I72 HydrophobicContact CG1-CD1 4.1Å; V27-F73 HydrophobicContact CB-CD1 4.46Å; V27-F73 HydrophobicContact CG1-CD1 4Å; V27-F73 HydrophobicContact CG1-CE1 3.78Å; V27-F73 HydrophobicContact CG2-CD1 3.64Å; V27-F73 HydrophobicContact CG2-CE1 3.9Å
28F97.9Very high95.5Very high113 Ų11368 Ų6850%0.49631%0.312SS..Hα-helixtrans-59.3-48.4178.4-175.5-102.4000112.4F24 K26 N30 V31 I32F24-F28 HydrophobicContact CE1-CB 4.16Å; F24-F28 HydrophobicContact CE1-CD2 4.44Å; F24-F28 HydrophobicContact CE1-CG 4.34Å; F24-F28 HydrophobicContact CZ-CB 4.34Å; F24-F28 HydrophobicContact CZ-CD2 4.14Å; F24-F28 HydrophobicContact CZ-CG 4.44Å; F24-F28 VanDerWaalsContact O-CB 3.32Å; F24-F28 WeakPolarHBondContact O-CB 3.4Å; F24-F28 PolarHBondContact O-N 2.75Å; K26-F28 VanDerWaalsContact C-N 3.33Å; K26-F28 PolarHBondContact O-N 2.82Å; F28-N30 VanDerWaalsContact C-N 3.34Å; F28-N30 PolarHBondContact O-N 3.46Å; F28-V31 PolarHBondContact O-N 3.03Å; F28-I32 HydrophobicContact CD1-CD1 4.03Å; F28-I32 HydrophobicContact CE1-CD1 3.45Å; F28-I32 VanDerWaalsContact CE1-CD1 3.45Å; F28-I32 HydrophobicContact CE1-CG1 4.48Å; F28-I32 HydrophobicContact CE2-CD1 4.38Å; F28-I32 HydrophobicContact CZ-CD1 3.66Å; F28-I32 HydrophobicContact CZ-CG1 4.5Å; F28-I32 WeakPolarHBondContact O-CG1 3.48Å; F28-I32 PolarHBondContact O-N 3.39Å; F28-I32 VanDerWaalsContact O-N 3.1Å
29K98.2Very high95.8Very high103 Ų10372.2 Ų72.245%0.44833%0.33SS..Hα-helixtrans-55.5-49.3173.7176.3-165163-167.60111.1S25 K26 V27 I32 I33 L53S25-K29 VanDerWaalsContact O-CB 3.31Å; S25-K29 WeakPolarHBondContact O-CB 3.31Å; S25-K29 PolarHBondContact O-N 3.18Å; K26-K29 PolarHBondContact O-N 3.16Å; V27-K29 PolarHBondContact O-N 3.27Å; K29-I32 PolarHBondContact O-N 3.09Å; K29-I33 HydrophobicContact CD-CD1 4.26Å; K29-I33 VanDerWaalsContact CE-CD1 3.49Å; K29-I33 HydrophobicContact CG-CD1 3.71Å; K29-I33 WeakPolarHBondContact O-CD1 3.2Å; K29-I33 WeakPolarHBondContact O-CG1 3.4Å; K29-I33 PolarHBondContact O-N 2.88Å; K29-L53 WeakPolarHBondContact CE-O 3.41Å; K29-L53 PolarHBondContact NZ-O 3.44Å
30N98.3Very high96.1Very high5 Ų567.9 Ų67.93%0.02732%0.315CS..Hα-helixtrans-63.1-44.3-177.4-70.9-6.9000111.7K26 V27 F28 I32 I33 I34 L54 I72 P75K26-N30 WeakPolarHBondContact O-CB 3.38Å; K26-N30 PolarHBondContact O-N 2.99Å; K26-N30 PolarHBondContact O-OD1 3.06Å; V27-N30 PolarHBondContact O-N 2.96Å; F28-N30 VanDerWaalsContact C-N 3.34Å; F28-N30 PolarHBondContact O-N 3.46Å; N30-I32 PolarHBondContact O-N 2.85Å; N30-I33 PolarHBondContact O-N 3.36Å; N30-I34 HydrophobicContact CB-CD1 4.41Å; N30-I34 WeakPolarHBondContact O-CB 3.26Å; N30-I34 WeakPolarHBondContact O-CD1 3.4Å; N30-I34 VanDerWaalsContact O-CG1 3.24Å; N30-I34 WeakPolarHBondContact O-CG1 3.49Å; N30-I34 PolarHBondContact O-N 3.39Å; N30-L54 HydrophobicContact CB-CD2 4.23Å; N30-L54 WeakPolarHBondContact OD1-CD2 3.32Å; N30-I72 VanDerWaalsContact CB-O 3.29Å; N30-I72 WeakPolarHBondContact CB-O 3.39Å; N30-I72 PolarHBondContact ND2-O 3.36Å; N30-P75 WeakPolarHBondContact ND2-CD 3.43Å; N30-P75 WeakPolarHBondContact ND2-CG 3.35Å
31V98.3Very high96.4Very high52 Ų5264.2 Ų64.232%0.31532%0.317SS..Hα-helixtrans-56.2-50.2176.3166.90000110.6V27 F28 I33 I34 E35 I72V27-V31 HydrophobicContact CG1-CG2 4.28Å; V27-V31 VanDerWaalsContact O-CG2 3.3Å; V27-V31 WeakPolarHBondContact O-CG2 3.42Å; V27-V31 PolarHBondContact O-N 2.82Å; F28-V31 PolarHBondContact O-N 3.03Å; V31-I33 PolarHBondContact O-N 2.86Å; V31-I34 PolarHBondContact O-N 3.21Å; V31-E35 HydrophobicContact CG1-CG 4.14Å; V31-E35 WeakPolarHBondContact O-CB 3.4Å; V31-E35 VanDerWaalsContact O-CG 3.28Å; V31-E35 WeakPolarHBondContact O-CG 3.4Å; V31-E35 PolarHBondContact O-N 3.38Å; V31-I72 HydrophobicContact CG2-CB 4.14Å; V31-I72 HydrophobicContact CG2-CD1 4.14Å; V31-I72 HydrophobicContact CG2-CG2 3.92Å
32I98.3Very high96.9Very high70 Ų7064.7 Ų64.736%0.35932%0.324SS..Hα-helixtrans-56.3-55177.6-71.2-179000110.1F28 K29 N30 I34 E35 F36F28-I32 HydrophobicContact CD1-CD1 4.03Å; F28-I32 HydrophobicContact CE1-CD1 3.45Å; F28-I32 VanDerWaalsContact CE1-CD1 3.45Å; F28-I32 HydrophobicContact CE1-CG1 4.48Å; F28-I32 HydrophobicContact CE2-CD1 4.38Å; F28-I32 HydrophobicContact CZ-CD1 3.66Å; F28-I32 HydrophobicContact CZ-CG1 4.5Å; F28-I32 WeakPolarHBondContact O-CG1 3.48Å; F28-I32 PolarHBondContact O-N 3.39Å; F28-I32 VanDerWaalsContact O-N 3.1Å; K29-I32 PolarHBondContact O-N 3.09Å; N30-I32 PolarHBondContact O-N 2.85Å; I32-I34 VanDerWaalsContact C-N 3.34Å; I32-I34 PolarHBondContact O-N 3.43Å; I32-E35 PolarHBondContact O-N 2.78Å; I32-F36 HydrophobicContact CG2-CD2 3.72Å; I32-F36 HydrophobicContact CG2-CE2 3.9Å; I32-F36 WeakPolarHBondContact O-CD2 3.34Å; I32-F36 PolarHBondContact O-N 3.33Å
33I98.2Very high97Very high18 Ų1867.1 Ų67.19%0.09234%0.335CS..Hα-helixtrans-59.2-45.8-176.1-65.2159.1000111.3K29 N30 V31 S37 I49 L53 L54K29-I33 HydrophobicContact CD-CD1 4.26Å; K29-I33 VanDerWaalsContact CE-CD1 3.49Å; K29-I33 HydrophobicContact CG-CD1 3.71Å; K29-I33 WeakPolarHBondContact O-CD1 3.2Å; K29-I33 WeakPolarHBondContact O-CG1 3.4Å; K29-I33 PolarHBondContact O-N 2.88Å; N30-I33 PolarHBondContact O-N 3.36Å; V31-I33 PolarHBondContact O-N 2.86Å; I33-S37 WeakPolarHBondContact O-CB 3.13Å; I33-S37 PolarHBondContact O-N 3.46Å; I33-S37 PolarHBondContact O-OG 2.98Å; I33-I49 HydrophobicContact CG2-CG2 3.71Å; I33-L53 HydrophobicContact CD1-CB 3.66Å; I33-L53 HydrophobicContact CD1-CD1 4.31Å; I33-L53 HydrophobicContact CG1-CB 4.37Å; I33-L53 HydrophobicContact CG1-CD1 4.26Å; I33-L53 HydrophobicContact CG2-CB 4.3Å; I33-L54 HydrophobicContact CB-CD2 3.99Å; I33-L54 HydrophobicContact CB-CG 4.43Å; I33-L54 HydrophobicContact CD1-CD2 3.72Å; I33-L54 HydrophobicContact CD1-CG 4.49Å; I33-L54 HydrophobicContact CG2-CD1 3.98Å; I33-L54 HydrophobicContact CG2-CD2 3.94Å; I33-L54 HydrophobicContact CG2-CG 3.82Å
34I97.9Very high97Very high1 Ų164.6 Ų64.61%0.00533%0.333CS..Hα-helixtrans-67.4-47.2-177.4-67.8164.6000110.7N30 V31 I32 F36 S37 K38 L54 M69 L70 I72N30-I34 HydrophobicContact CB-CD1 4.41Å; N30-I34 WeakPolarHBondContact O-CB 3.26Å; N30-I34 WeakPolarHBondContact O-CD1 3.4Å; N30-I34 VanDerWaalsContact O-CG1 3.24Å; N30-I34 WeakPolarHBondContact O-CG1 3.49Å; N30-I34 PolarHBondContact O-N 3.39Å; V31-I34 PolarHBondContact O-N 3.21Å; I32-I34 VanDerWaalsContact C-N 3.34Å; I32-I34 PolarHBondContact O-N 3.43Å; I34-F36 PolarHBondContact O-N 3.1Å; I34-S37 PolarHBondContact O-N 3.07Å; I34-K38 WeakPolarHBondContact O-CB 3.44Å; I34-K38 PolarHBondContact O-N 3.49Å; I34-L54 HydrophobicContact CD1-CD1 4.15Å; I34-L54 HydrophobicContact CG1-CD1 3.6Å; I34-M69 HydrophobicContact CG2-SD 4.43Å; I34-L70 HydrophobicContact CD1-CB 4.04Å; I34-L70 HydrophobicContact CG1-CB 4.32Å; I34-I72 HydrophobicContact CD1-CG2 3.92Å
35E97.6Very high97.1Very high73 Ų7362.9 Ų62.934%0.34133%0.329SS..Hα-helixtrans-63.3-40.5-178.6-76-63.1125.800112.5V31 I32 K38 F39V31-E35 HydrophobicContact CG1-CG 4.14Å; V31-E35 WeakPolarHBondContact O-CB 3.4Å; V31-E35 VanDerWaalsContact O-CG 3.28Å; V31-E35 WeakPolarHBondContact O-CG 3.4Å; V31-E35 PolarHBondContact O-N 3.38Å; I32-E35 PolarHBondContact O-N 2.78Å; E35-K38 WeakPolarHBondContact O-CG 3.39Å; E35-K38 IonicContact OE1-NZ 2.7Å; E35-K38 PolarHBondContact OE1-NZ 2.64Å; E35-K38 WeakPolarHBondContact OE2-CE 3.21Å; E35-K38 IonicContact OE2-NZ 3.69Å; E35-K38 PolarHBondContact OE2-NZ 3.31Å; E35-F39 WeakPolarHBondContact O-CD2 3.34Å; E35-F39 VanDerWaalsContact O-CE2 3.29Å; E35-F39 WeakPolarHBondContact O-CE2 3.46Å
36F96.9Very high97Very high157 Ų15759 Ų5969%0.68930%0.301SS*.Hα-helixtrans-72.1-44.8174.3-78.7-75.5000111.7I32 I34 K38 F39I32-F36 HydrophobicContact CG2-CD2 3.72Å; I32-F36 HydrophobicContact CG2-CE2 3.9Å; I32-F36 WeakPolarHBondContact O-CD2 3.34Å; I32-F36 PolarHBondContact O-N 3.33Å; I34-F36 PolarHBondContact O-N 3.1Å; F36-K38 PolarHBondContact O-N 3.46Å; F36-F39 PolarHBondContact O-N 3.26Å
37S97.1Very high97Very high4 Ų458 Ų583%0.02830%0.296CS..Hα-helixtrans-71.2-27.8-172.7-59.50000113.8I33 I34 F39 I40 K46 I49 Y50I33-S37 WeakPolarHBondContact O-CB 3.13Å; I33-S37 PolarHBondContact O-N 3.46Å; I33-S37 PolarHBondContact O-OG 2.98Å; I34-S37 PolarHBondContact O-N 3.07Å; S37-F39 PolarHBondContact O-N 2.87Å; S37-F39 VanDerWaalsContact O-N 3.16Å; S37-I40 WeakPolarHBondContact O-CB 3.32Å; S37-I40 PolarHBondContact O-N 3.04Å; S37-I40 VanDerWaalsContact O-N 3.08Å; S37-K46 WeakPolarHBondContact O-CE 3.42Å; S37-I49 VanDerWaalsContact OG-CG2 3.31Å; S37-I49 WeakPolarHBondContact OG-CG2 3.42Å; S37-Y50 WeakPolarHBondContact CB-OH 3.27Å
38K96.3Very high97Very high18 Ų1863 Ų638%0.07832%0.318CS..THydrogen-bonded Turntrans-64.2-21.5-177.776.7-173-179.8-178.70113.5I34 E35 F36 K67I34-K38 WeakPolarHBondContact O-CB 3.44Å; I34-K38 PolarHBondContact O-N 3.49Å; E35-K38 WeakPolarHBondContact O-CG 3.39Å; E35-K38 IonicContact OE1-NZ 2.7Å; E35-K38 PolarHBondContact OE1-NZ 2.64Å; E35-K38 WeakPolarHBondContact OE2-CE 3.21Å; E35-K38 IonicContact OE2-NZ 3.69Å; E35-K38 PolarHBondContact OE2-NZ 3.31Å; F36-K38 PolarHBondContact O-N 3.46Å; K38-K67 PolarHBondContact O-N 2.7Å
39F96.6Very high97Very high101 Ų10159 Ų5944%0.44330%0.302SS..THydrogen-bonded Turntrans-93.4-8.7177.1-59.6-73.9000113.9E35 F36 S37 P41 Y66 K67E35-F39 WeakPolarHBondContact O-CD2 3.34Å; E35-F39 VanDerWaalsContact O-CE2 3.29Å; E35-F39 WeakPolarHBondContact O-CE2 3.46Å; F36-F39 PolarHBondContact O-N 3.26Å; S37-F39 PolarHBondContact O-N 2.87Å; S37-F39 VanDerWaalsContact O-N 3.16Å; F39-P41 WeakPolarHBondContact O-CD 3.29Å; F39-Y66 AromaticContact CD1-CE2 3.55Å; F39-Y66 HydrophobicContact CD1-CE2 3.55Å; F39-Y66 AromaticContact CD1-CZ 3.81Å; F39-Y66 WeakPolarHBondContact CD1-OH 3.3Å; F39-Y66 HydrophobicContact CE1-CE2 4.27Å; F39-Y66 WeakPolarHBondContact CE1-OH 3.5Å; F39-Y66 HydrophobicContact CG-CE2 4.45Å; F39-K67 HydrophobicContact CE1-CG 4.18Å
40I96.5Very high97Very high36 Ų3654.1 Ų54.119%0.18528%0.28CS..  trans-67.5125.1178.8-64.2176.7000109.6S37 L45 K46 I49S37-I40 WeakPolarHBondContact O-CB 3.32Å; S37-I40 PolarHBondContact O-N 3.04Å; S37-I40 VanDerWaalsContact O-N 3.08Å; I40-L45 HydrophobicContact CD1-CD2 4.42Å; I40-L45 HydrophobicContact CG2-CB 4.33Å; I40-L45 HydrophobicContact CG2-CD2 3.99Å; I40-L45 HydrophobicContact CG2-CG 4.3Å; I40-K46 WeakPolarHBondContact O-CE 3.3Å; I40-K46 PolarHBondContact O-NZ 3.22Å; I40-I49 HydrophobicContact CD1-CD1 3.55Å
41P94.3Very high97Very high118 Ų11857.6 Ų57.677%0.76630%0.296SS*.  trans-76.9-25.2-179.128.7-34.1000113.2F39 M43F39-P41 WeakPolarHBondContact O-CD 3.29Å; P41-M43 PolarHBondContact O-N 2.91Å
42S96.3Very high97Very high54 Ų5460.9 Ų60.938%0.37831%0.308SS..  trans-75.8114.3178.9174.90000111.8V44 L45 K46S42-V44 VanDerWaalsContact C-N 3.31Å; S42-V44 PolarHBondContact O-N 2.98Å; S42-L45 PolarHBondContact O-N 3.14Å; S42-L45 PolarHBondContact OG-N 2.75Å; S42-K46 WeakPolarHBondContact O-CB 3.15Å; S42-K46 PolarHBondContact O-N 3.24Å
43M94.5Very high97Very high59 Ų5961.4 Ų61.429%0.29131%0.31SS..Hα-helixtrans-63.7-38.1175.8-62.3-58.5140.600111.8P41 R47P41-M43 PolarHBondContact O-N 2.91Å; M43-R47 WeakPolarHBondContact O-CB 3.39Å; M43-R47 VanDerWaalsContact O-CD 3.27Å; M43-R47 WeakPolarHBondContact O-CD 3.47Å; M43-R47 WeakPolarHBondContact O-CG 3.36Å; M43-R47 PolarHBondContact O-N 3.26Å
44V96.6Very high97Very high106 Ų10660.7 Ų60.764%0.64231%0.307SS*.Hα-helixtrans-63-49.6179.5177.70000110.5S42 R47 H48S42-V44 VanDerWaalsContact C-N 3.31Å; S42-V44 PolarHBondContact O-N 2.98Å; V44-R47 PolarHBondContact O-N 3.41Å; V44-H48 WeakPolarHBondContact O-CB 3.1Å; V44-H48 PolarHBondContact O-N 2.83Å
45L97Very high97Very high82 Ų8266 Ų6643%0.42934%0.335SS..Hα-helixtrans-64.6-45.9-179.7-179.957.6000111.4I40 S42 R47 H48 I49I40-L45 HydrophobicContact CD1-CD2 4.42Å; I40-L45 HydrophobicContact CG2-CB 4.33Å; I40-L45 HydrophobicContact CG2-CD2 3.99Å; I40-L45 HydrophobicContact CG2-CG 4.3Å; S42-L45 PolarHBondContact O-N 3.14Å; S42-L45 PolarHBondContact OG-N 2.75Å; L45-R47 PolarHBondContact O-N 3.26Å; L45-H48 WeakPolarHBondContact O-CB 3.16Å; L45-H48 PolarHBondContact O-N 2.89Å; L45-H48 VanDerWaalsContact O-N 3.14Å; L45-I49 HydrophobicContact CD1-CD1 3.96Å; L45-I49 HydrophobicContact CD1-CG1 4.2Å; L45-I49 HydrophobicContact CG-CD1 3.85Å; L45-I49 WeakPolarHBondContact O-CG1 3.44Å; L45-I49 PolarHBondContact O-N 3.33Å
46K96.1Very high97Very high2 Ų262.7 Ų62.71%0.00932%0.32CS..Hα-helixtrans-59.1-45179.8-170.6-175-58.8175.50112S37 I40 S42 H48 I49 Y50 I64 A65S37-K46 WeakPolarHBondContact O-CE 3.42Å; I40-K46 WeakPolarHBondContact O-CE 3.3Å; I40-K46 PolarHBondContact O-NZ 3.22Å; S42-K46 WeakPolarHBondContact O-CB 3.15Å; S42-K46 PolarHBondContact O-N 3.24Å; K46-H48 PolarHBondContact O-N 3.41Å; K46-I49 PolarHBondContact O-N 3.29Å; K46-Y50 HydrophobicContact CD-CE2 3.64Å; K46-Y50 HydrophobicContact CG-CD2 3.9Å; K46-Y50 HydrophobicContact CG-CE1 4.43Å; K46-Y50 HydrophobicContact CG-CE2 3.32Å; K46-Y50 WeakPolarHBondContact O-CD2 3.23Å; K46-Y50 VanDerWaalsContact O-CG 3.28Å; K46-Y50 PolarHBondContact O-N 3.02Å; K46-I64 HydrophobicContact CD-CB 4.19Å; K46-I64 HydrophobicContact CD-CG2 4.14Å; K46-I64 VanDerWaalsContact CD-O 3.31Å; K46-I64 WeakPolarHBondContact CD-O 3.41Å; K46-I64 PolarHBondContact NZ-O 2.96Å; K46-A65 PolarHBondContact NZ-O 3.38Å
47R96.8Very high97.1Very high39 Ų3959.7 Ų59.715%0.14731%0.311CS..Hα-helixtrans-60.7-45.3174.6-67.7162.875.4-126.1-10.8111.6M43 V44 L45 I49 Y50 K51 I58 G59 S62M43-R47 WeakPolarHBondContact O-CB 3.39Å; M43-R47 VanDerWaalsContact O-CD 3.27Å; M43-R47 WeakPolarHBondContact O-CD 3.47Å; M43-R47 WeakPolarHBondContact O-CG 3.36Å; M43-R47 PolarHBondContact O-N 3.26Å; V44-R47 PolarHBondContact O-N 3.41Å; L45-R47 PolarHBondContact O-N 3.26Å; R47-I49 PolarHBondContact O-N 3.47Å; R47-Y50 PolarHBondContact O-N 3.38Å; R47-K51 WeakPolarHBondContact O-CB 3.34Å; R47-K51 VanDerWaalsContact O-CG 3.26Å; R47-K51 WeakPolarHBondContact O-CG 3.47Å; R47-K51 PolarHBondContact O-N 2.59Å; R47-I58 HydrophobicContact CG-CG2 4.38Å; R47-G59 PolarHBondContact NH2-O 3.4Å; R47-S62 WeakPolarHBondContact CD-O 3.37Å; R47-S62 WeakPolarHBondContact CG-O 3.36Å; R47-S62 PolarHBondContact NE-O 3.3Å
48H97.6Very high97.2Very high111 Ų11159.5 Ų59.551%0.51431%0.31SS..Hα-helixtrans-59.3-48.2179.4-178.985.5000111V44 L45 K46 Y50 K51 Q52V44-H48 WeakPolarHBondContact O-CB 3.1Å; V44-H48 PolarHBondContact O-N 2.83Å; L45-H48 WeakPolarHBondContact O-CB 3.16Å; L45-H48 PolarHBondContact O-N 2.89Å; L45-H48 VanDerWaalsContact O-N 3.14Å; K46-H48 PolarHBondContact O-N 3.41Å; H48-Y50 PolarHBondContact O-N 2.82Å; H48-K51 PolarHBondContact O-N 3.23Å; H48-Q52 WeakPolarHBondContact O-CB 3.24Å; H48-Q52 WeakPolarHBondContact O-CG 3.37Å; H48-Q52 PolarHBondContact O-N 3.45Å
49I98.1Very high97.3Very high29 Ų2959.3 Ų59.315%0.14931%0.312CS..Hα-helixtrans-58.5-49.1177.3-70166.1000111.4I33 S37 I40 L45 K46 R47 K51 Q52 L53I33-I49 HydrophobicContact CG2-CG2 3.71Å; S37-I49 VanDerWaalsContact OG-CG2 3.31Å; S37-I49 WeakPolarHBondContact OG-CG2 3.42Å; I40-I49 HydrophobicContact CD1-CD1 3.55Å; L45-I49 HydrophobicContact CD1-CD1 3.96Å; L45-I49 HydrophobicContact CD1-CG1 4.2Å; L45-I49 HydrophobicContact CG-CD1 3.85Å; L45-I49 WeakPolarHBondContact O-CG1 3.44Å; L45-I49 PolarHBondContact O-N 3.33Å; K46-I49 PolarHBondContact O-N 3.29Å; R47-I49 PolarHBondContact O-N 3.47Å; I49-K51 PolarHBondContact O-N 3Å; I49-Q52 PolarHBondContact O-N 2.87Å; I49-L53 HydrophobicContact CG2-CD1 3.98Å; I49-L53 HydrophobicContact CG2-CG 4.39Å; I49-L53 WeakPolarHBondContact O-CB 3.19Å; I49-L53 PolarHBondContact O-N 2.69Å
50Y98.3Very high97.3Very high1 Ų159.6 Ų59.60%0.00432%0.319CS..Hα-helixtrans-64-38-179.4-68.7-20.8000113.4S37 K46 R47 H48 L54 N55 I56 I58 I64 L70S37-Y50 WeakPolarHBondContact CB-OH 3.27Å; K46-Y50 HydrophobicContact CD-CE2 3.64Å; K46-Y50 HydrophobicContact CG-CD2 3.9Å; K46-Y50 HydrophobicContact CG-CE1 4.43Å; K46-Y50 HydrophobicContact CG-CE2 3.32Å; K46-Y50 WeakPolarHBondContact O-CD2 3.23Å; K46-Y50 VanDerWaalsContact O-CG 3.28Å; K46-Y50 PolarHBondContact O-N 3.02Å; R47-Y50 PolarHBondContact O-N 3.38Å; H48-Y50 PolarHBondContact O-N 2.82Å; Y50-L54 HydrophobicContact CD1-CD1 3.63Å; Y50-L54 HydrophobicContact CE1-CD1 4.14Å; Y50-L54 HydrophobicContact CG-CD1 4.45Å; Y50-L54 CarbonylContact O-C 3.59Å; Y50-L54 WeakPolarHBondContact O-CB 3.19Å; Y50-L54 PolarHBondContact O-N 2.59Å; Y50-N55 PolarHBondContact O-N 2.96Å; Y50-I56 HydrophobicContact CG-CD1 4.44Å; Y50-I56 PolarHBondContact O-N 2.88Å; Y50-I58 HydrophobicContact CD2-CD1 4.38Å; Y50-I64 HydrophobicContact CD2-CD1 3.68Å; Y50-I64 HydrophobicContact CE2-CB 4.42Å; Y50-I64 HydrophobicContact CE2-CD1 4.02Å; Y50-I64 HydrophobicContact CE2-CG2 3.97Å; Y50-L70 HydrophobicContact CD1-CD1 4.05Å; Y50-L70 HydrophobicContact CD2-CD1 3.81Å; Y50-L70 HydrophobicContact CE1-CD1 3.83Å; Y50-L70 HydrophobicContact CE2-CD1 3.57Å; Y50-L70 HydrophobicContact CG-CD1 4.05Å
51K98.3Very high97.4Very high79 Ų7965.1 Ų65.134%0.34334%0.344SS..Hα-helixtrans-66.5-47.4174.9-69.817870.5156.10111.7R47 H48 I49 N55 I56 I58R47-K51 WeakPolarHBondContact O-CB 3.34Å; R47-K51 VanDerWaalsContact O-CG 3.26Å; R47-K51 WeakPolarHBondContact O-CG 3.47Å; R47-K51 PolarHBondContact O-N 2.59Å; H48-K51 PolarHBondContact O-N 3.23Å; I49-K51 PolarHBondContact O-N 3Å; K51-N55 VanDerWaalsContact O-CA 3.32Å; K51-N55 WeakPolarHBondContact O-CA 3Å; K51-N55 PolarHBondContact O-N 3.36Å; K51-I56 WeakPolarHBondContact CG-O 3.46Å; K51-I58 HydrophobicContact CD-CB 4.18Å; K51-I58 HydrophobicContact CG-CB 4.12Å; K51-I58 HydrophobicContact CG-CD1 4.22Å; K51-I58 HydrophobicContact CG-CG1 4.18Å; K51-I58 PolarHBondContact NZ-O 3.01Å; K51-I58 VanDerWaalsContact NZ-O 3.15Å
52Q97.9Very high97.6Very high121 Ų12159.5 Ų59.557%0.56531%0.308SS*.Hα-helixtrans-80.8-37.3-171.7-66.6-60-32.300113.6H48 I49H48-Q52 WeakPolarHBondContact O-CB 3.24Å; H48-Q52 WeakPolarHBondContact O-CG 3.37Å; H48-Q52 PolarHBondContact O-N 3.45Å; I49-Q52 PolarHBondContact O-N 2.87Å
53L98Very high97.7Very high80 Ų8058.8 Ų58.842%0.41930%0.303SS..Hα-helixtrans-100.9-26-171.8-54.1-171.7000113.6K29 I33 I49K29-L53 WeakPolarHBondContact CE-O 3.41Å; K29-L53 PolarHBondContact NZ-O 3.44Å; I33-L53 HydrophobicContact CD1-CB 3.66Å; I33-L53 HydrophobicContact CD1-CD1 4.31Å; I33-L53 HydrophobicContact CG1-CB 4.37Å; I33-L53 HydrophobicContact CG1-CD1 4.26Å; I33-L53 HydrophobicContact CG2-CB 4.3Å; I49-L53 HydrophobicContact CG2-CD1 3.98Å; I49-L53 HydrophobicContact CG2-CG 4.39Å; I49-L53 WeakPolarHBondContact O-CB 3.19Å; I49-L53 PolarHBondContact O-N 2.69Å
54L98.2Very high97.8Very high3 Ų356.1 Ų56.12%0.01629%0.289CS..Hα-helixtrans-112.7-3.2179.8-57179.5000113.7N30 I33 I34 Y50 I56 L70 P75N30-L54 HydrophobicContact CB-CD2 4.23Å; N30-L54 WeakPolarHBondContact OD1-CD2 3.32Å; I33-L54 HydrophobicContact CB-CD2 3.99Å; I33-L54 HydrophobicContact CB-CG 4.43Å; I33-L54 HydrophobicContact CD1-CD2 3.72Å; I33-L54 HydrophobicContact CD1-CG 4.49Å; I33-L54 HydrophobicContact CG2-CD1 3.98Å; I33-L54 HydrophobicContact CG2-CD2 3.94Å; I33-L54 HydrophobicContact CG2-CG 3.82Å; I34-L54 HydrophobicContact CD1-CD1 4.15Å; I34-L54 HydrophobicContact CG1-CD1 3.6Å; Y50-L54 HydrophobicContact CD1-CD1 3.63Å; Y50-L54 HydrophobicContact CE1-CD1 4.14Å; Y50-L54 HydrophobicContact CG-CD1 4.45Å; Y50-L54 CarbonylContact O-C 3.59Å; Y50-L54 WeakPolarHBondContact O-CB 3.19Å; Y50-L54 PolarHBondContact O-N 2.59Å; L54-I56 HydrophobicContact CB-CD1 4.1Å; L54-I56 HydrophobicContact CB-CG1 3.92Å; L54-I56 HydrophobicContact CD1-CD1 4.04Å; L54-I56 PolarHBondContact O-N 2.83Å; L54-L70 HydrophobicContact CD1-CD1 4.45Å; L54-P75 HydrophobicContact CB-CB 4.12Å; L54-P75 HydrophobicContact CB-CG 4.15Å; L54-P75 HydrophobicContact CD1-CB 4.44Å; L54-P75 HydrophobicContact CD2-CG 4.24Å
55N98.2Very high97.9Very high113 Ų11351.5 Ų51.560%0.60426%0.262SS*.  trans56.129.5-177.8-56.6-42.8000114Y50 K51 E76Y50-N55 PolarHBondContact O-N 2.96Å; K51-N55 VanDerWaalsContact O-CA 3.32Å; K51-N55 WeakPolarHBondContact O-CA 3Å; K51-N55 PolarHBondContact O-N 3.36Å; N55-E76 HydrophobicContact CB-CB 3.97Å
56I98.5Very high97.9Very high3 Ų352.3 Ų52.32%0.01526%0.26CS..  trans-73.8132.6174.7-60.4179.6000108.6Y50 K51 L54 I58 L70 P75 I78Y50-I56 HydrophobicContact CG-CD1 4.44Å; Y50-I56 PolarHBondContact O-N 2.88Å; K51-I56 WeakPolarHBondContact CG-O 3.46Å; L54-I56 HydrophobicContact CB-CD1 4.1Å; L54-I56 HydrophobicContact CB-CG1 3.92Å; L54-I56 HydrophobicContact CD1-CD1 4.04Å; L54-I56 PolarHBondContact O-N 2.83Å; I56-I58 HydrophobicContact CB-CD1 4.4Å; I56-I58 HydrophobicContact CB-CG1 4.26Å; I56-I58 HydrophobicContact CG2-CD1 3.99Å; I56-I58 HydrophobicContact CG2-CG1 3.58Å; I56-I58 PolarHBondContact O-N 3.14Å; I56-L70 HydrophobicContact CD1-CD1 3.6Å; I56-L70 HydrophobicContact CD1-CD2 4.37Å; I56-L70 HydrophobicContact CD1-CG 4.42Å; I56-P75 HydrophobicContact CD1-CB 4Å; I56-P75 HydrophobicContact CG1-CB 4.04Å; I56-P75 WeakPolarHBondContact CG1-O 3.37Å; I56-I78 HydrophobicContact CG2-CB 3.99Å; I56-I78 HydrophobicContact CG2-CG2 3.92Å; I56-I78 WeakPolarHBondContact CG2-O 3.5Å
57N98.6Very high98Very high95 Ų9556.1 Ų56.151%0.50828%0.277SS..EExtended strand (participates in β ladder)trans-83112.9173.3-170.1-5.2000110I78 T79 I80N57-I78 PolarHBondContact N-O 2.83Å; N57-I78 VanDerWaalsContact N-O 3.14Å; N57-T79 HydrophobicContact CB-CG2 4.17Å; N57-T79 CarbonylContact O-C 3.5Å; N57-T79 WeakPolarHBondContact O-CA 3.41Å; N57-I80 PolarHBondContact O-N 3.3Å
58I98.5Very high98.1Very high0 Ų054.3 Ų54.30%027%0.27CS..EExtended strand (participates in β ladder)trans-126.3119.2179.8-48.9173.3000109.4R47 Y50 K51 I56 I64 I80R47-I58 HydrophobicContact CG-CG2 4.38Å; Y50-I58 HydrophobicContact CD2-CD1 4.38Å; K51-I58 HydrophobicContact CD-CB 4.18Å; K51-I58 HydrophobicContact CG-CB 4.12Å; K51-I58 HydrophobicContact CG-CD1 4.22Å; K51-I58 HydrophobicContact CG-CG1 4.18Å; K51-I58 PolarHBondContact NZ-O 3.01Å; K51-I58 VanDerWaalsContact NZ-O 3.15Å; I56-I58 HydrophobicContact CB-CD1 4.4Å; I56-I58 HydrophobicContact CB-CG1 4.26Å; I56-I58 HydrophobicContact CG2-CD1 3.99Å; I56-I58 HydrophobicContact CG2-CG1 3.58Å; I56-I58 PolarHBondContact O-N 3.14Å; I58-I64 HydrophobicContact CD1-CD1 3.6Å; I58-I80 WeakPolarHBondContact CA-O 3.36Å
59G98.2Very high98.1Very high13 Ų1352 Ų5213%0.13426%0.261CS..  trans-63.2170.7174.600000113.5R47 I80 S82R47-G59 PolarHBondContact NH2-O 3.4Å; G59-I80 PolarHBondContact N-O 2.82Å; G59-S82 WeakPolarHBondContact CA-OG 3.26Å
60N97.8Very high98.1Very high108 Ų10850.9 Ų50.958%0.57825%0.254SS*.THydrogen-bonded Turntrans-69145.9-177-72.6-26.1000111.1S62 S82 N83N60-S62 PolarHBondContact O-N 3.2Å; N60-S82 PolarHBondContact N-OG 3.49Å; N60-S82 VanDerWaalsContact N-OG 3.07Å; N60-S82 CarbonylContact O-C 3.55Å; N60-S82 VanDerWaalsContact O-CA 3.27Å; N60-S82 WeakPolarHBondContact O-CA 3.08Å; N60-S82 WeakPolarHBondContact O-CB 3.45Å; N60-N83 PolarHBondContact O-N 3.41Å
61Q97.3Very high98.1Very high151 Ų15150.9 Ų50.971%0.70626%0.255SS*.THydrogen-bonded Turntrans59.48.2177.9-60.8169.9-41.400116.2
62S98.3Very high98.1Very high1 Ų149.7 Ų49.71%0.00725%0.252CS..  trans-80.8134.7176.7-60.60000112.2R47 N60 G81 S82 N83 S84R47-S62 WeakPolarHBondContact CD-O 3.37Å; R47-S62 WeakPolarHBondContact CG-O 3.36Å; R47-S62 PolarHBondContact NE-O 3.3Å; N60-S62 PolarHBondContact O-N 3.2Å; S62-G81 WeakPolarHBondContact CB-O 3.29Å; S62-G81 PolarHBondContact OG-O 2.81Å; S62-S82 VanDerWaalsContact OG-C 3.25Å; S62-S82 WeakPolarHBondContact OG-CA 3.46Å; S62-N83 PolarHBondContact OG-N 3.43Å; S62-S84 CarbonylContact C-O 3.55Å; S62-S84 WeakPolarHBondContact CA-O 3.47Å; S62-S84 WeakPolarHBondContact CB-O 3.5Å; S62-S84 PolarHBondContact OG-N 3.34Å
63S98.2Very high98Very high39 Ų3944.6 Ų44.627%0.27323%0.227SC..EExtended strand (participates in β ladder)trans-110.4137.2-173.1-63.80000111.3S84 I86S63-S84 PolarHBondContact N-O 2.92Å; S63-I86 PolarHBondContact O-N 3.5Å
64I98.1Very high98Very high2 Ų242 Ų421%0.0121%0.212CC..EExtended strand (participates in β ladder)trans-116.3106.9174.6-64169.4000107.9K46 Y50 I58 V68 I80 I86K46-I64 HydrophobicContact CD-CB 4.19Å; K46-I64 HydrophobicContact CD-CG2 4.14Å; K46-I64 VanDerWaalsContact CD-O 3.31Å; K46-I64 WeakPolarHBondContact CD-O 3.41Å; K46-I64 PolarHBondContact NZ-O 2.96Å; Y50-I64 HydrophobicContact CD2-CD1 3.68Å; Y50-I64 HydrophobicContact CE2-CB 4.42Å; Y50-I64 HydrophobicContact CE2-CD1 4.02Å; Y50-I64 HydrophobicContact CE2-CG2 3.97Å; I58-I64 HydrophobicContact CD1-CD1 3.6Å; I64-V68 HydrophobicContact CG2-CB 3.56Å; I64-V68 HydrophobicContact CG2-CG1 3.74Å; I64-V68 HydrophobicContact CG2-CG2 3.76Å; I64-I80 HydrophobicContact CD1-CD1 3.97Å; I64-I80 HydrophobicContact CG1-CD1 4.27Å; I64-I86 HydrophobicContact CG1-CB 4.43Å; I64-I86 HydrophobicContact CG1-CG1 4.18Å
65A97.7Very high98Very high9 Ų941.9 Ų41.97%0.07421%0.212CC..  trans-69.5-177.6-170.700000113.4K46 V68 I86 Y88K46-A65 PolarHBondContact NZ-O 3.38Å; A65-V68 HydrophobicContact CB-CG2 4.43Å; A65-V68 WeakPolarHBondContact O-CG2 3.21Å; A65-I86 WeakPolarHBondContact CB-O 3.48Å; A65-I86 PolarHBondContact N-O 3.47Å; A65-Y88 HydrophobicContact CB-CD2 3.47Å; A65-Y88 VanDerWaalsContact CB-CD2 3.47Å; A65-Y88 HydrophobicContact CB-CE2 3.76Å; A65-Y88 HydrophobicContact CB-CG 4.25Å
66Y97.3Very high98Very high99 Ų9939.8 Ų39.839%0.38820%0.198SC..THydrogen-bonded Turntrans-60.1138.7178.6-179.9-108.5000111.8F39 V68 Y88 N89F39-Y66 AromaticContact CD1-CE2 3.55Å; F39-Y66 HydrophobicContact CD1-CE2 3.55Å; F39-Y66 AromaticContact CD1-CZ 3.81Å; F39-Y66 WeakPolarHBondContact CD1-OH 3.3Å; F39-Y66 HydrophobicContact CE1-CE2 4.27Å; F39-Y66 WeakPolarHBondContact CE1-OH 3.5Å; F39-Y66 HydrophobicContact CG-CE2 4.45Å; Y66-V68 PolarHBondContact O-N 3.01Å; Y66-V68 VanDerWaalsContact O-N 3.09Å; Y66-Y88 HydrophobicContact CD1-CD1 4.03Å; Y66-Y88 HydrophobicContact CD1-CE1 4.1Å; Y66-Y88 HydrophobicContact CG-CD1 4.4Å; Y66-Y88 HydrophobicContact CG-CE1 4.21Å; Y66-Y88 WeakPolarHBondContact O-CA 3.32Å; Y66-N89 PolarHBondContact O-N 3.49Å
67K97.4Very high98Very high82 Ų8242.1 Ų42.136%0.35721%0.211SC..THydrogen-bonded Turntrans58.914.9176.5-73.7179.968.5178.90116.5K38 F39 M69 N89K38-K67 PolarHBondContact O-N 2.7Å; F39-K67 HydrophobicContact CE1-CG 4.18Å; K67-M69 PolarHBondContact O-N 2.83Å; K67-M69 VanDerWaalsContact O-N 3.16Å; K67-N89 HydrophobicContact CB-CB 4.36Å; K67-N89 WeakPolarHBondContact O-CA 3.46Å
68V98.6Very high98Very high1 Ų137.6 Ų37.61%0.00619%0.186CC..PPolyproline II helixtrans-56.9124.8170.3173.70000109I64 A65 Y66 L70 I86 G87 V90I64-V68 HydrophobicContact CG2-CB 3.56Å; I64-V68 HydrophobicContact CG2-CG1 3.74Å; I64-V68 HydrophobicContact CG2-CG2 3.76Å; A65-V68 HydrophobicContact CB-CG2 4.43Å; A65-V68 WeakPolarHBondContact O-CG2 3.21Å; Y66-V68 PolarHBondContact O-N 3.01Å; Y66-V68 VanDerWaalsContact O-N 3.09Å; V68-L70 HydrophobicContact CG1-CD2 4.14Å; V68-L70 HydrophobicContact CG1-CG 4.46Å; V68-I86 HydrophobicContact CG1-CG2 3.9Å; V68-I86 HydrophobicContact CG2-CB 4.46Å; V68-I86 HydrophobicContact CG2-CG2 3.82Å; V68-G87 WeakPolarHBondContact CG2-O 3.11Å; V68-V90 CarbonylContact C-O 3.5Å; V68-V90 WeakPolarHBondContact CA-O 3.28Å; V68-V90 HydrophobicContact CG2-CB 4.42Å
69M98.1Very high98Very high64 Ų6439.8 Ų39.832%0.31520%0.2SC..EExtended strand (participates in β ladder)trans-94118.7178.1-167.669.675.300108.7I34 K67 V90 T91 I92I34-M69 HydrophobicContact CG2-SD 4.43Å; K67-M69 PolarHBondContact O-N 2.83Å; K67-M69 VanDerWaalsContact O-N 3.16Å; M69-V90 PolarHBondContact N-O 3.03Å; M69-T91 HydrophobicContact CB-CG2 4.25Å; M69-T91 HydrophobicContact CG-CG2 4.46Å; M69-T91 WeakPolarHBondContact O-CA 3.32Å; M69-I92 PolarHBondContact O-N 2.78Å
70L98.3Very high98Very high4 Ų439.2 Ų39.22%0.02119%0.193CC..EExtended strand (participates in β ladder)trans-100.6154.1176.3-60.1167.2000109I34 Y50 L54 I56 V68 I72 I78 I92I34-L70 HydrophobicContact CD1-CB 4.04Å; I34-L70 HydrophobicContact CG1-CB 4.32Å; Y50-L70 HydrophobicContact CD1-CD1 4.05Å; Y50-L70 HydrophobicContact CD2-CD1 3.81Å; Y50-L70 HydrophobicContact CE1-CD1 3.83Å; Y50-L70 HydrophobicContact CE2-CD1 3.57Å; Y50-L70 HydrophobicContact CG-CD1 4.05Å; L54-L70 HydrophobicContact CD1-CD1 4.45Å; I56-L70 HydrophobicContact CD1-CD1 3.6Å; I56-L70 HydrophobicContact CD1-CD2 4.37Å; I56-L70 HydrophobicContact CD1-CG 4.42Å; V68-L70 HydrophobicContact CG1-CD2 4.14Å; V68-L70 HydrophobicContact CG1-CG 4.46Å; L70-I72 PolarHBondContact O-N 2.9Å; L70-I78 HydrophobicContact CB-CD1 4.29Å; L70-I78 HydrophobicContact CD2-CD1 3.94Å; L70-I92 HydrophobicContact CD2-CD1 4.14Å
71D98.4Very high98.1Very high2 Ų234.7 Ų34.71%0.01117%0.173CC..PPolyproline II helixtrans-57.3128.9176-162.9-76.2000111.5F73 Y74 P75 I78 I92 T94 H95D71-F73 WeakPolarHBondContact OD1-CA 3.35Å; D71-F73 WeakPolarHBondContact OD1-CB 3.43Å; D71-F73 PolarHBondContact OD1-N 2.98Å; D71-Y74 PolarHBondContact OD1-N 2.65Å; D71-P75 WeakPolarHBondContact O-CB 3.49Å; D71-P75 VanDerWaalsContact O-CD 3.27Å; D71-P75 WeakPolarHBondContact O-CD 3.07Å; D71-I78 HydrophobicContact CB-CD1 4.38Å; D71-I92 PolarHBondContact N-O 3.02Å; D71-T94 HydrophobicContact CB-CG2 4.46Å; D71-T94 VanDerWaalsContact CB-OG1 3.23Å; D71-T94 WeakPolarHBondContact CB-OG1 3.48Å; D71-T94 PolarHBondContact OD1-OG1 2.92Å; D71-T94 PolarHBondContact OD2-N 2.97Å; D71-T94 PolarHBondContact OD2-OG1 3Å; D71-H95 VanDerWaalsContact CG-ND1 3.26Å; D71-H95 IonicContact OD1-CE1 2.69Å; D71-H95 IonicContact OD1-ND1 2.59Å; D71-H95 PolarHBondContact OD1-ND1 3.32Å; D71-H95 VanDerWaalsContact OD1-ND1 3.09Å; D71-H95 IonicContact OD2-CE1 3.79Å; D71-H95 PolarHBondContact OD2-CE1 3.05Å; D71-H95 IonicContact OD2-CG 3.21Å; D71-H95 PolarHBondContact OD2-N 2.91Å; D71-H95 IonicContact OD2-ND1 3.09Å; D71-H95 PolarHBondContact OD2-ND1 3.18Å
72I97.9Very high98.1Very high54 Ų5429.8 Ų29.828%0.27716%0.155SC..SBendtrans-84.9-15.8-178.555.4163.9000112.9V27 N30 V31 I34 L70V27-I72 HydrophobicContact CG1-CD1 4.1Å; N30-I72 VanDerWaalsContact CB-O 3.29Å; N30-I72 WeakPolarHBondContact CB-O 3.39Å; N30-I72 PolarHBondContact ND2-O 3.36Å; V31-I72 HydrophobicContact CG2-CB 4.14Å; V31-I72 HydrophobicContact CG2-CD1 4.14Å; V31-I72 HydrophobicContact CG2-CG2 3.92Å; I34-I72 HydrophobicContact CD1-CG2 3.92Å; L70-I72 PolarHBondContact O-N 2.9Å
73F97.2Very high98.2Very high13 Ų1333.8 Ų33.86%0.05718%0.176CC..SBendtrans-96.2-46.5-176.5-691.1000112V18 V22 K26 V27 D71 P75 H95 F102V18-F73 HydrophobicContact CG2-CD2 4.43Å; V18-F73 HydrophobicContact CG2-CE1 4.39Å; V18-F73 HydrophobicContact CG2-CE2 3.44Å; V18-F73 VanDerWaalsContact CG2-CE2 3.44Å; V18-F73 HydrophobicContact CG2-CZ 3.43Å; V18-F73 VanDerWaalsContact CG2-CZ 3.43Å; V22-F73 HydrophobicContact CG1-CB 4.28Å; V22-F73 HydrophobicContact CG1-CD2 4.49Å; V22-F73 HydrophobicContact CG1-CG 4.41Å; V22-F73 HydrophobicContact CG2-CD1 4.28Å; V22-F73 HydrophobicContact CG2-CD2 4.12Å; V22-F73 HydrophobicContact CG2-CE1 4.43Å; V22-F73 HydrophobicContact CG2-CE2 4.25Å; V22-F73 HydrophobicContact CG2-CG 4.16Å; V22-F73 HydrophobicContact CG2-CZ 4.43Å; K26-F73 WeakPolarHBondContact CE-O 3.47Å; K26-F73 PolarHBondContact NZ-O 2.82Å; V27-F73 HydrophobicContact CB-CD1 4.46Å; V27-F73 HydrophobicContact CG1-CD1 4Å; V27-F73 HydrophobicContact CG1-CE1 3.78Å; V27-F73 HydrophobicContact CG2-CD1 3.64Å; V27-F73 HydrophobicContact CG2-CE1 3.9Å; D71-F73 WeakPolarHBondContact OD1-CA 3.35Å; D71-F73 WeakPolarHBondContact OD1-CB 3.43Å; D71-F73 PolarHBondContact OD1-N 2.98Å; F73-P75 VanDerWaalsContact C-CD 3.5Å; F73-H95 AromaticContact CD2-CD2 3.51Å; F73-H95 AromaticContact CD2-CE1 3.43Å; F73-H95 VanDerWaalsContact CD2-CE1 3.43Å; F73-H95 WeakPolarHBondContact CD2-CE1 3.41Å; F73-H95 AromaticContact CD2-CG 3.67Å; F73-H95 AromaticContact CD2-ND1 3.61Å; F73-H95 AromaticContact CD2-NE2 3.35Å; F73-H95 WeakPolarHBondContact CD2-NE2 3.31Å; F73-H95 AromaticContact CE2-CD2 3.75Å; F73-H95 AromaticContact CE2-CE1 3.8Å; F73-H95 AromaticContact CE2-NE2 3.34Å; F73-H95 VanDerWaalsContact CE2-NE2 3.34Å; F73-H95 WeakPolarHBondContact CE2-NE2 3.41Å; F73-H95 AromaticContact CG-CE1 3.74Å; F73-H95 AromaticContact CG-ND1 3.85Å; F73-F102 HydrophobicContact CD2-CE2 4.02Å; F73-F102 AromaticContact CD2-CZ 3.92Å; F73-F102 HydrophobicContact CD2-CZ 3.92Å; F73-F102 HydrophobicContact CE2-CE2 4.02Å; F73-F102 HydrophobicContact CE2-CZ 4.36Å
74Y97.4Very high98.2Very high27 Ų2732 Ų3211%0.10616%0.163CC..  trans-135.157.4-178.4-47.2-81.2000112.6V22 D71 E76 L77 T94 H95 F102 Y104V22-Y74 HydrophobicContact CG1-CE1 3.92Å; V22-Y74 HydrophobicContact CG1-CE2 4.11Å; V22-Y74 VanDerWaalsContact CG1-CZ 3.45Å; V22-Y74 WeakPolarHBondContact CG1-OH 3.2Å; D71-Y74 PolarHBondContact OD1-N 2.65Å; Y74-E76 WeakPolarHBondContact CA-OE2 3.29Å; Y74-E76 PolarHBondContact O-N 3.16Å; Y74-L77 HydrophobicContact CG-CD1 4.18Å; Y74-L77 PolarHBondContact O-N 3.4Å; Y74-L77 VanDerWaalsContact O-N 3.14Å; Y74-T94 WeakPolarHBondContact CB-OG1 3.47Å; Y74-T94 PolarHBondContact O-OG1 2.95Å; Y74-H95 HydrophobicContact CD2-CB 4.05Å; Y74-H95 HydrophobicContact CE2-CB 4.15Å; Y74-F102 AromaticContact CE2-CE1 3.99Å; Y74-F102 HydrophobicContact CE2-CE1 3.99Å; Y74-F102 AromaticContact CE2-CZ 3.89Å; Y74-F102 HydrophobicContact CE2-CZ 3.89Å; Y74-Y104 HydrophobicContact CD2-CD2 4.22Å; Y74-Y104 HydrophobicContact CD2-CG 4.19Å; Y74-Y104 HydrophobicContact CE1-CD2 4.5Å; Y74-Y104 HydrophobicContact CE1-CE2 4.49Å; Y74-Y104 HydrophobicContact CE2-CD1 4.23Å; Y74-Y104 HydrophobicContact CE2-CD2 4.06Å; Y74-Y104 AromaticContact CE2-CG 3.78Å; Y74-Y104 HydrophobicContact CE2-CG 3.78Å; Y74-Y104 HydrophobicContact CG-CD2 4.48Å
75P98.3Very high98.2Very high0 Ų034.9 Ų34.90%018%0.181CC..G310 helixtrans-58.6-31.2174.924.3-32.1000111.7N30 L54 I56 D71 F73 L77 I78N30-P75 WeakPolarHBondContact ND2-CD 3.43Å; N30-P75 WeakPolarHBondContact ND2-CG 3.35Å; L54-P75 HydrophobicContact CB-CB 4.12Å; L54-P75 HydrophobicContact CB-CG 4.15Å; L54-P75 HydrophobicContact CD1-CB 4.44Å; L54-P75 HydrophobicContact CD2-CG 4.24Å; I56-P75 HydrophobicContact CD1-CB 4Å; I56-P75 HydrophobicContact CG1-CB 4.04Å; I56-P75 WeakPolarHBondContact CG1-O 3.37Å; D71-P75 WeakPolarHBondContact O-CB 3.49Å; D71-P75 VanDerWaalsContact O-CD 3.27Å; D71-P75 WeakPolarHBondContact O-CD 3.07Å; F73-P75 VanDerWaalsContact C-CD 3.5Å; P75-L77 PolarHBondContact O-N 3.07Å; P75-I78 VanDerWaalsContact O-CB 3.3Å; P75-I78 WeakPolarHBondContact O-CB 3.45Å; P75-I78 WeakPolarHBondContact O-CG1 3.41Å; P75-I78 PolarHBondContact O-N 2.9Å
76E98.3Very high98.3Very high69 Ų6934.5 Ų34.532%0.32218%0.178SC..G310 helixtrans-60.2-14.6178.869.2-85.4-167.600114.2K26 N55 Y74 I78K26-E76 IonicContact NZ-OE1 2.64Å; K26-E76 PolarHBondContact NZ-OE1 3.49Å; K26-E76 IonicContact NZ-OE2 3.58Å; K26-E76 PolarHBondContact NZ-OE2 3.16Å; N55-E76 HydrophobicContact CB-CB 3.97Å; Y74-E76 WeakPolarHBondContact CA-OE2 3.29Å; Y74-E76 PolarHBondContact O-N 3.16Å; E76-I78 VanDerWaalsContact C-N 3.32Å
77L98.1Very high98.3Very high52 Ų5230.3 Ų30.327%0.27216%0.164SC..G310 helixtrans-89.34175.9-60.2-178.6000113.3Y74 P75 T94 Y104 P106 V107Y74-L77 HydrophobicContact CG-CD1 4.18Å; Y74-L77 PolarHBondContact O-N 3.4Å; Y74-L77 VanDerWaalsContact O-N 3.14Å; P75-L77 PolarHBondContact O-N 3.07Å; L77-T94 HydrophobicContact CB-CG2 3.9Å; L77-Y104 HydrophobicContact CD1-CD2 4.01Å; L77-P106 HydrophobicContact CB-CB 4.46Å; L77-P106 WeakPolarHBondContact O-CA 3.17Å; L77-V107 PolarHBondContact O-N 2.79Å
78I98.8Very high98.4Very high0 Ų033.3 Ų33.30%018%0.175CC..EExtended strand (participates in β ladder)trans-90.9126.3175.6-59.4173.4000109.1I56 N57 L70 D71 P75 E76 I80 I92 T94I56-I78 HydrophobicContact CG2-CB 3.99Å; I56-I78 HydrophobicContact CG2-CG2 3.92Å; I56-I78 WeakPolarHBondContact CG2-O 3.5Å; N57-I78 PolarHBondContact N-O 2.83Å; N57-I78 VanDerWaalsContact N-O 3.14Å; L70-I78 HydrophobicContact CB-CD1 4.29Å; L70-I78 HydrophobicContact CD2-CD1 3.94Å; D71-I78 HydrophobicContact CB-CD1 4.38Å; P75-I78 VanDerWaalsContact O-CB 3.3Å; P75-I78 WeakPolarHBondContact O-CB 3.45Å; P75-I78 WeakPolarHBondContact O-CG1 3.41Å; P75-I78 PolarHBondContact O-N 2.9Å; E76-I78 VanDerWaalsContact C-N 3.32Å; I78-I80 HydrophobicContact CG2-CD1 4.28Å; I78-I80 HydrophobicContact CG2-CG1 4.04Å; I78-I92 HydrophobicContact CD1-CB 4.21Å; I78-I92 HydrophobicContact CD1-CG2 3.81Å; I78-I92 HydrophobicContact CG1-CG2 3.99Å; I78-I92 HydrophobicContact CG2-CG2 4.27Å; I78-T94 HydrophobicContact CD1-CG2 4.33Å; I78-T94 HydrophobicContact CG1-CG2 3.48Å; I78-T94 VanDerWaalsContact CG1-CG2 3.48Å
79T98.8Very high98.3Very high45 Ų4536 Ų3628%0.27619%0.189SC..EExtended strand (participates in β ladder)trans-122.7130170.3-62.50000109.8N57 V107 T108 I109N57-T79 HydrophobicContact CB-CG2 4.17Å; N57-T79 CarbonylContact O-C 3.5Å; N57-T79 WeakPolarHBondContact O-CA 3.41Å; T79-V107 PolarHBondContact N-O 2.91Å; T79-T108 HydrophobicContact CG2-CG2 4.31Å; T79-T108 CarbonylContact O-C 3.45Å; T79-T108 WeakPolarHBondContact O-CA 3.36Å; T79-I109 PolarHBondContact O-N 3.09Å
80I98.8Very high98.4Very high1 Ų133 Ų331%0.00517%0.174CC..EExtended strand (participates in β ladder)trans-125.3123176.3-53.8174000107.6N57 I58 G59 I64 I78 I86 I109N57-I80 PolarHBondContact O-N 3.3Å; I58-I80 WeakPolarHBondContact CA-O 3.36Å; G59-I80 PolarHBondContact N-O 2.82Å; I64-I80 HydrophobicContact CD1-CD1 3.97Å; I64-I80 HydrophobicContact CG1-CD1 4.27Å; I78-I80 HydrophobicContact CG2-CD1 4.28Å; I78-I80 HydrophobicContact CG2-CG1 4.04Å; I80-I86 HydrophobicContact CD1-CD1 4.37Å; I80-I86 HydrophobicContact CD1-CG1 3.99Å; I80-I86 HydrophobicContact CG2-CD1 4.34Å; I80-I109 CarbonylContact C-O 3.4Å; I80-I109 WeakPolarHBondContact CA-O 3.45Å; I80-I109 HydrophobicContact CG1-CD1 4.34Å
81G98.7Very high98.4Very high14 Ų1434.5 Ų34.514%0.14418%0.184CC..  trans-64.2-175.5177.300000112.7S62 I109S62-G81 WeakPolarHBondContact CB-O 3.29Å; S62-G81 PolarHBondContact OG-O 2.81Å; G81-I109 PolarHBondContact N-O 3.15Å
82S98.7Very high98.4Very high47 Ų4734.4 Ų34.433%0.32918%0.183SC..THydrogen-bonded Turntrans-86154.2-177-61.20000112G59 N60 S62 S84 S111 N112G59-S82 WeakPolarHBondContact CA-OG 3.26Å; N60-S82 PolarHBondContact N-OG 3.49Å; N60-S82 VanDerWaalsContact N-OG 3.07Å; N60-S82 CarbonylContact O-C 3.55Å; N60-S82 VanDerWaalsContact O-CA 3.27Å; N60-S82 WeakPolarHBondContact O-CA 3.08Å; N60-S82 WeakPolarHBondContact O-CB 3.45Å; S62-S82 VanDerWaalsContact OG-C 3.25Å; S62-S82 WeakPolarHBondContact OG-CA 3.46Å; S82-S84 PolarHBondContact O-N 2.72Å; S82-S84 PolarHBondContact O-OG 2.81Å; S82-S111 PolarHBondContact N-OG 2.88Å; S82-S111 CarbonylContact O-C 3.29Å; S82-S111 WeakPolarHBondContact O-CA 2.99Å; S82-S111 VanDerWaalsContact O-CB 3.26Å; S82-S111 WeakPolarHBondContact O-CB 3.44Å; S82-N112 PolarHBondContact O-N 2.82Å
83N98.5Very high98.4Very high86 Ų8634.1 Ų34.146%0.4618%0.182SC..THydrogen-bonded Turntrans53.634.3178.5-167.143.9000113.8N60 S62 N112N60-N83 PolarHBondContact O-N 3.41Å; S62-N83 PolarHBondContact OG-N 3.43Å; N83-N112 PolarHBondContact ND2-OD1 3.23Å; N83-N112 WeakPolarHBondContact O-CA 3.41Å
84S98.8Very high98.5Very high0 Ų033.5 Ų33.50%018%0.179CC..  trans-105.5149.7-179.3-67.10000111.3S62 S63 S82 G110 S111 N112 T113S62-S84 CarbonylContact C-O 3.55Å; S62-S84 WeakPolarHBondContact CA-O 3.47Å; S62-S84 WeakPolarHBondContact CB-O 3.5Å; S62-S84 PolarHBondContact OG-N 3.34Å; S63-S84 PolarHBondContact N-O 2.92Å; S82-S84 PolarHBondContact O-N 2.72Å; S82-S84 PolarHBondContact O-OG 2.81Å; S84-G110 PolarHBondContact OG-O 3.01Å; S84-S111 WeakPolarHBondContact OG-CA 3.21Å; S84-N112 PolarHBondContact OG-N 3.04Å; S84-T113 CarbonylContact C-O 3.54Å; S84-T113 WeakPolarHBondContact CA-O 3.42Å; S84-T113 VanDerWaalsContact CB-O 3.23Å; S84-T113 WeakPolarHBondContact CB-O 3.28Å; S84-T113 PolarHBondContact OG-N 2.71Å
85V98.7Very high98.4Very high64 Ų6433.3 Ų33.339%0.38818%0.179SC..EExtended strand (participates in β ladder)trans-121.2117.5-178.2177.60000109.4T113 L114 I115V85-T113 PolarHBondContact N-O 3.33Å; V85-L114 HydrophobicContact CB-CD1 3.76Å; V85-L114 HydrophobicContact CG1-CD1 3.83Å; V85-I115 PolarHBondContact O-N 2.52Å
86I98.7Very high98.2Very high1 Ų135.6 Ų35.61%0.00519%0.19CC..EExtended strand (participates in β ladder)trans-95.3111.4170.9-48.4-52.9000108.1S63 I64 A65 V68 I80 V90 I92 I109 I115S63-I86 PolarHBondContact O-N 3.5Å; I64-I86 HydrophobicContact CG1-CB 4.43Å; I64-I86 HydrophobicContact CG1-CG1 4.18Å; A65-I86 WeakPolarHBondContact CB-O 3.48Å; A65-I86 PolarHBondContact N-O 3.47Å; V68-I86 HydrophobicContact CG1-CG2 3.9Å; V68-I86 HydrophobicContact CG2-CB 4.46Å; V68-I86 HydrophobicContact CG2-CG2 3.82Å; I80-I86 HydrophobicContact CD1-CD1 4.37Å; I80-I86 HydrophobicContact CD1-CG1 3.99Å; I80-I86 HydrophobicContact CG2-CD1 4.34Å; I86-V90 HydrophobicContact CG2-CB 3.72Å; I86-V90 HydrophobicContact CG2-CG1 3.73Å; I86-V90 HydrophobicContact CG2-CG2 4.1Å; I86-I92 HydrophobicContact CG2-CD1 4.33Å; I86-I109 HydrophobicContact CD1-CD1 3.83Å; I86-I115 HydrophobicContact CD1-CB 4.23Å; I86-I115 HydrophobicContact CD1-CG1 3.67Å
87G98.5Very high97.9Very high10 Ų1033.8 Ų33.810%0.10319%0.187CC..  trans-66.1170.7-175.200000114.2V68 N89 V90 I115V68-G87 WeakPolarHBondContact CG2-O 3.11Å; G87-N89 PolarHBondContact O-N 3.04Å; G87-V90 VanDerWaalsContact O-CG2 3.27Å; G87-V90 WeakPolarHBondContact O-CG2 3.49Å; G87-V90 PolarHBondContact O-N 2.83Å; G87-I115 VanDerWaalsContact CA-O 3.25Å; G87-I115 WeakPolarHBondContact CA-O 3.44Å; G87-I115 PolarHBondContact N-O 3.05Å
88Y98.1Very high97.5Very high146 Ų14634.2 Ų34.257%0.57319%0.189SC*.THydrogen-bonded Turntrans-57.9135.9-175.8-81.3-128.5000110.9A65 Y66 V90 A117 N118A65-Y88 HydrophobicContact CB-CD2 3.47Å; A65-Y88 VanDerWaalsContact CB-CD2 3.47Å; A65-Y88 HydrophobicContact CB-CE2 3.76Å; A65-Y88 HydrophobicContact CB-CG 4.25Å; Y66-Y88 HydrophobicContact CD1-CD1 4.03Å; Y66-Y88 HydrophobicContact CD1-CE1 4.1Å; Y66-Y88 HydrophobicContact CG-CD1 4.4Å; Y66-Y88 HydrophobicContact CG-CE1 4.21Å; Y66-Y88 WeakPolarHBondContact O-CA 3.32Å; Y88-V90 PolarHBondContact O-N 2.78Å; Y88-A117 CarbonylContact O-C 3.49Å; Y88-A117 WeakPolarHBondContact O-CA 3.32Å; Y88-A117 WeakPolarHBondContact O-CB 3.38Å; Y88-N118 PolarHBondContact O-N 3.14Å
89N98.1Very high97.1Very high58 Ų5839.2 Ų39.231%0.3122%0.219SC..THydrogen-bonded Turntrans55.724.2172.6-159.963.3000114.6Y66 K67 G87 N118Y66-N89 PolarHBondContact O-N 3.49Å; K67-N89 HydrophobicContact CB-CB 4.36Å; K67-N89 WeakPolarHBondContact O-CA 3.46Å; G87-N89 PolarHBondContact O-N 3.04Å; N89-N118 WeakPolarHBondContact CB-OD1 3.46Å; N89-N118 PolarHBondContact ND2-OD1 3.4Å
90V98.9Very high96.6Very high0 Ų041.5 Ų41.50%023%0.23CC..  trans-64.1141.9167.7167.60000109.2V68 M69 I86 G87 Y88 I92 I115 G116 A119V68-V90 CarbonylContact C-O 3.5Å; V68-V90 WeakPolarHBondContact CA-O 3.28Å; V68-V90 HydrophobicContact CG2-CB 4.42Å; M69-V90 PolarHBondContact N-O 3.03Å; I86-V90 HydrophobicContact CG2-CB 3.72Å; I86-V90 HydrophobicContact CG2-CG1 3.73Å; I86-V90 HydrophobicContact CG2-CG2 4.1Å; G87-V90 VanDerWaalsContact O-CG2 3.27Å; G87-V90 WeakPolarHBondContact O-CG2 3.49Å; G87-V90 PolarHBondContact O-N 2.83Å; Y88-V90 PolarHBondContact O-N 2.78Å; V90-I92 HydrophobicContact CG1-CG1 4.01Å; V90-I115 HydrophobicContact CB-CG2 4.48Å; V90-I115 HydrophobicContact CG1-CG2 3.85Å; V90-I115 HydrophobicContact CG2-CB 4.42Å; V90-I115 HydrophobicContact CG2-CG2 3.74Å; V90-G116 WeakPolarHBondContact CG2-O 3.27Å; V90-A119 CarbonylContact C-O 3.6Å; V90-A119 VanDerWaalsContact CA-O 3.28Å; V90-A119 WeakPolarHBondContact CA-O 3.4Å; V90-A119 HydrophobicContact CG2-CB 4.32Å
91T98.8Very high96.2Very high36 Ų3643.9 Ų43.922%0.22124%0.241CC..EExtended strand (participates in β ladder)trans-110.1125.7173.3-58.90000109.8M69 L93 A119 T120 I121M69-T91 HydrophobicContact CB-CG2 4.25Å; M69-T91 HydrophobicContact CG-CG2 4.46Å; M69-T91 WeakPolarHBondContact O-CA 3.32Å; T91-L93 HydrophobicContact CG2-CD2 3.9Å; T91-L93 HydrophobicContact CG2-CG 3.98Å; T91-A119 PolarHBondContact N-O 2.78Å; T91-T120 CarbonylContact O-C 3.57Å; T91-T120 WeakPolarHBondContact O-CA 3.18Å; T91-I121 PolarHBondContact O-N 3.01Å
92I98.8Very high95.8Very high0 Ų043.4 Ų43.40%024%0.235CC..EExtended strand (participates in β ladder)trans-115.1111.5177-52.9-178.3000108.5M69 L70 D71 I78 I86 V90 V107 I109 I121M69-I92 PolarHBondContact O-N 2.78Å; L70-I92 HydrophobicContact CD2-CD1 4.14Å; D71-I92 PolarHBondContact N-O 3.02Å; I78-I92 HydrophobicContact CD1-CB 4.21Å; I78-I92 HydrophobicContact CD1-CG2 3.81Å; I78-I92 HydrophobicContact CG1-CG2 3.99Å; I78-I92 HydrophobicContact CG2-CG2 4.27Å; I86-I92 HydrophobicContact CG2-CD1 4.33Å; V90-I92 HydrophobicContact CG1-CG1 4.01Å; I92-V107 HydrophobicContact CG2-CB 4.16Å; I92-V107 HydrophobicContact CG2-CG1 3.89Å; I92-V107 HydrophobicContact CG2-CG2 4.43Å; I92-I109 HydrophobicContact CD1-CD1 4.05Å; I92-I121 HydrophobicContact CG1-CD1 4.2Å
93L98.2Very high95.5Very high48 Ų4843.6 Ų43.625%0.25123%0.229SC..  trans-105.6129.4-179.3-61.4176.1000110.4T91 V107 T120 I121 L122 P123T91-L93 HydrophobicContact CG2-CD2 3.9Å; T91-L93 HydrophobicContact CG2-CG 3.98Å; L93-V107 WeakPolarHBondContact O-CG2 3.48Å; L93-T120 HydrophobicContact CD1-CG2 4.47Å; L93-I121 PolarHBondContact N-O 3.26Å; L93-L122 CarbonylContact O-C 3.44Å; L93-P123 HydrophobicContact CB-CG 3.95Å; L93-P123 WeakPolarHBondContact O-CA 3.09Å
94T97.8Very high95.4Very high0 Ų042.5 Ų42.50%022%0.218CC..SBendtrans-106.6-4.5169.155.10000111.6D71 Y74 L77 I78 Y104 G105 V107D71-T94 HydrophobicContact CB-CG2 4.46Å; D71-T94 VanDerWaalsContact CB-OG1 3.23Å; D71-T94 WeakPolarHBondContact CB-OG1 3.48Å; D71-T94 PolarHBondContact OD1-OG1 2.92Å; D71-T94 PolarHBondContact OD2-N 2.97Å; D71-T94 PolarHBondContact OD2-OG1 3Å; Y74-T94 WeakPolarHBondContact CB-OG1 3.47Å; Y74-T94 PolarHBondContact O-OG1 2.95Å; L77-T94 HydrophobicContact CB-CG2 3.9Å; I78-T94 HydrophobicContact CD1-CG2 4.33Å; I78-T94 HydrophobicContact CG1-CG2 3.48Å; I78-T94 VanDerWaalsContact CG1-CG2 3.48Å; T94-Y104 CarbonylContact O-C 3.59Å; T94-Y104 WeakPolarHBondContact O-CA 3.08Å; T94-Y104 WeakPolarHBondContact O-CB 3.31Å; T94-G105 WeakPolarHBondContact CA-O 3.45Å; T94-G105 WeakPolarHBondContact CB-O 3.46Å; T94-G105 PolarHBondContact O-N 3.44Å; T94-G105 VanDerWaalsContact O-O 3.1Å; T94-V107 HydrophobicContact CG2-CB 4.26Å; T94-V107 HydrophobicContact CG2-CG2 4.09Å
95H96Very high95.2Very high23 Ų2342.6 Ų42.611%0.10622%0.22CC..EExtended strand (participates in β ladder)trans-132.7162.4166.581.7-76.3000112.9D71 F73 Y74 F102 R103 P123D71-H95 VanDerWaalsContact CG-ND1 3.26Å; D71-H95 IonicContact OD1-CE1 2.69Å; D71-H95 IonicContact OD1-ND1 2.59Å; D71-H95 PolarHBondContact OD1-ND1 3.32Å; D71-H95 VanDerWaalsContact OD1-ND1 3.09Å; D71-H95 IonicContact OD2-CE1 3.79Å; D71-H95 PolarHBondContact OD2-CE1 3.05Å; D71-H95 IonicContact OD2-CG 3.21Å; D71-H95 PolarHBondContact OD2-N 2.91Å; D71-H95 IonicContact OD2-ND1 3.09Å; D71-H95 PolarHBondContact OD2-ND1 3.18Å; F73-H95 AromaticContact CD2-CD2 3.51Å; F73-H95 AromaticContact CD2-CE1 3.43Å; F73-H95 VanDerWaalsContact CD2-CE1 3.43Å; F73-H95 WeakPolarHBondContact CD2-CE1 3.41Å; F73-H95 AromaticContact CD2-CG 3.67Å; F73-H95 AromaticContact CD2-ND1 3.61Å; F73-H95 AromaticContact CD2-NE2 3.35Å; F73-H95 WeakPolarHBondContact CD2-NE2 3.31Å; F73-H95 AromaticContact CE2-CD2 3.75Å; F73-H95 AromaticContact CE2-CE1 3.8Å; F73-H95 AromaticContact CE2-NE2 3.34Å; F73-H95 VanDerWaalsContact CE2-NE2 3.34Å; F73-H95 WeakPolarHBondContact CE2-NE2 3.41Å; F73-H95 AromaticContact CG-CE1 3.74Å; F73-H95 AromaticContact CG-ND1 3.85Å; Y74-H95 HydrophobicContact CD2-CB 4.05Å; Y74-H95 HydrophobicContact CE2-CB 4.15Å; H95-F102 HydrophobicContact CB-CE2 4.37Å; H95-F102 HydrophobicContact CB-CZ 3.93Å; H95-F102 AromaticContact CD2-CE2 3.62Å; H95-F102 AromaticContact CD2-CZ 3.96Å; H95-R103 CarbonylContact C-O 3.51Å; H95-R103 VanDerWaalsContact CA-O 3.26Å; H95-R103 WeakPolarHBondContact CA-O 3.5Å; H95-P123 WeakPolarHBondContact O-CG 3.21Å
96E94.1Very high95.2Very high47 Ų4742.7 Ų42.722%0.2222%0.222CC..EExtended strand (participates in β ladder)trans-144.7133168.7-172.8176.6-176.900108.5L98 R103 P123E96-L98 HydrophobicContact CG-CD2 4.03Å; E96-R103 HydrophobicContact CB-CG 4.04Å; E96-R103 PolarHBondContact N-O 3.05Å; E96-R103 PolarHBondContact O-N 3.27Å; E96-R103 IonicContact OE1-NH2 3.46Å; E96-R103 IonicContact OE2-CZ 2.64Å; E96-R103 IonicContact OE2-NE 3.27Å; E96-R103 PolarHBondContact OE2-NE 3.02Å; E96-R103 IonicContact OE2-NH2 2.98Å; E96-R103 PolarHBondContact OE2-NH2 3.42Å; E96-P123 HydrophobicContact CB-CG 3.95Å
97A91.2Very high95.2Very high32 Ų3242.7 Ų42.726%0.26422%0.221SC..EExtended strand (participates in β ladder)trans-103.5109.3173.900000108.5L15 F102L15-A97 HydrophobicContact CD1-CB 4.17Å; L15-A97 HydrophobicContact CD2-CB 3.65Å; L15-A97 HydrophobicContact CG-CB 3.7Å; A97-F102 HydrophobicContact CB-CD2 4.06Å
98L90.8Very high95.2Very high61 Ų6144.5 Ų44.532%0.31923%0.231SC..  trans-88.3174.9169.7-55.5179000109.4P14 E96 D100 E101P14-L98 WeakPolarHBondContact CD-O 3.36Å; E96-L98 HydrophobicContact CG-CD2 4.03Å; L98-D100 VanDerWaalsContact C-N 3.32Å; L98-D100 PolarHBondContact O-N 3.08Å; L98-E101 WeakPolarHBondContact CA-O 3.44Å; L98-E101 HydrophobicContact CB-CB 4.32Å; L98-E101 WeakPolarHBondContact CB-O 3.46Å; L98-E101 HydrophobicContact CD1-CB 4.4Å; L98-E101 PolarHBondContact N-O 2.98Å
99V89.9Confident95.2Very high104 Ų10437.6 Ų37.663%0.6320%0.204SC*.SBendtrans-60-43.3-179.9179.70000111.4N13 P14N13-V99 WeakPolarHBondContact CA-O 3.43Å; N13-V99 WeakPolarHBondContact CB-O 3.47Å; P14-V99 WeakPolarHBondContact CD-O 3.4Å
100D88.8Confident95.3Very high94 Ų9435.2 Ų35.250%0.50319%0.193SC..SBendtrans-113.8-2.5-173.8-55.5-54.2000113.1T8 H9 L98T8-D100 CarbonylContact C-O 3.51Å; T8-D100 WeakPolarHBondContact CA-O 3.26Å; H9-D100 PolarHBondContact N-O 3.12Å; H9-D100 WeakPolarHBondContact O-CB 3.33Å; L98-D100 VanDerWaalsContact C-N 3.32Å; L98-D100 PolarHBondContact O-N 3.08Å
101E89.8Confident95.3Very high50 Ų5036.7 Ų36.723%0.23420%0.204CC..EExtended strand (participates in β ladder)trans-142135.3-171.4-173.8-177.7-158.200111.3S6 K7 T8 L98S6-E101 WeakPolarHBondContact CB-OE1 3.39Å; S6-E101 PolarHBondContact OG-OE1 3.05Å; K7-E101 WeakPolarHBondContact O-CA 3.21Å; T8-E101 HydrophobicContact CG2-CG 4.45Å; L98-E101 WeakPolarHBondContact CA-O 3.44Å; L98-E101 HydrophobicContact CB-CB 4.32Å; L98-E101 WeakPolarHBondContact CB-O 3.46Å; L98-E101 HydrophobicContact CD1-CB 4.4Å; L98-E101 PolarHBondContact N-O 2.98Å
102F90.9Very high95.3Very high4 Ų438.7 Ų38.72%0.01821%0.213CC..EExtended strand (participates in β ladder)trans-106.1122.5164.2-176-92.6000109S6 K7 P14 L21 F73 Y74 H95 A97 Y104S6-F102 WeakPolarHBondContact CA-O 3.36Å; K7-F102 PolarHBondContact N-O 3.24Å; K7-F102 PolarHBondContact O-N 3.17Å; K7-F102 VanDerWaalsContact O-N 3.08Å; P14-F102 HydrophobicContact CB-CB 3.85Å; P14-F102 HydrophobicContact CB-CD2 4.3Å; P14-F102 HydrophobicContact CB-CG 4.5Å; P14-F102 HydrophobicContact CG-CB 3.95Å; L21-F102 HydrophobicContact CD1-CB 3.92Å; L21-F102 HydrophobicContact CD1-CD1 4.08Å; L21-F102 HydrophobicContact CD1-CD2 3.99Å; L21-F102 HydrophobicContact CD1-CG 3.72Å; F73-F102 HydrophobicContact CD2-CE2 4.02Å; F73-F102 AromaticContact CD2-CZ 3.92Å; F73-F102 HydrophobicContact CD2-CZ 3.92Å; F73-F102 HydrophobicContact CE2-CE2 4.02Å; F73-F102 HydrophobicContact CE2-CZ 4.36Å; Y74-F102 AromaticContact CE2-CE1 3.99Å; Y74-F102 HydrophobicContact CE2-CE1 3.99Å; Y74-F102 AromaticContact CE2-CZ 3.89Å; Y74-F102 HydrophobicContact CE2-CZ 3.89Å; H95-F102 HydrophobicContact CB-CE2 4.37Å; H95-F102 HydrophobicContact CB-CZ 3.93Å; H95-F102 AromaticContact CD2-CE2 3.62Å; H95-F102 AromaticContact CD2-CZ 3.96Å; A97-F102 HydrophobicContact CB-CD2 4.06Å; F102-Y104 HydrophobicContact CD1-CD1 4.09Å; F102-Y104 AromaticContact CE1-CD1 3.68Å; F102-Y104 HydrophobicContact CE1-CD1 3.68Å; F102-Y104 HydrophobicContact CE1-CE1 4.38Å; F102-Y104 HydrophobicContact CE1-CG 4.38Å
103R93.2Very high95.3Very high52 Ų5238.8 Ų38.820%0.19621%0.213CC..EExtended strand (participates in β ladder)trans-124.8144.2178.665.7-177.3-178-1631.2111.5F4 L5 H95 E96F4-R103 HydrophobicContact CB-CB 4.13Å; F4-R103 HydrophobicContact CD1-CB 4.14Å; F4-R103 HydrophobicContact CD1-CG 4.4Å; F4-R103 HydrophobicContact CG-CB 4.04Å; L5-R103 WeakPolarHBondContact O-CA 3.17Å; H95-R103 CarbonylContact C-O 3.51Å; H95-R103 VanDerWaalsContact CA-O 3.26Å; H95-R103 WeakPolarHBondContact CA-O 3.5Å; E96-R103 HydrophobicContact CB-CG 4.04Å; E96-R103 PolarHBondContact N-O 3.05Å; E96-R103 PolarHBondContact O-N 3.27Å; E96-R103 IonicContact OE1-NH2 3.46Å; E96-R103 IonicContact OE2-CZ 2.64Å; E96-R103 IonicContact OE2-NE 3.27Å; E96-R103 PolarHBondContact OE2-NE 3.02Å; E96-R103 IonicContact OE2-NH2 2.98Å; E96-R103 PolarHBondContact OE2-NH2 3.42Å
104Y95.1Very high95.3Very high62 Ų6240.2 Ų40.224%0.24322%0.221CC..EExtended strand (participates in β ladder)trans-146.6151.5172.666.8-80000111.5L5 Y74 L77 T94 F102L5-Y104 HydrophobicContact CB-CD1 4.05Å; L5-Y104 HydrophobicContact CB-CD2 4.5Å; L5-Y104 HydrophobicContact CB-CE1 3.43Å; L5-Y104 VanDerWaalsContact CB-CE1 3.43Å; L5-Y104 HydrophobicContact CB-CE2 3.95Å; L5-Y104 HydrophobicContact CD1-CE1 4.43Å; L5-Y104 HydrophobicContact CD1-CE2 3.67Å; L5-Y104 WeakPolarHBondContact CD1-OH 3.33Å; L5-Y104 HydrophobicContact CG-CE2 4.38Å; L5-Y104 PolarHBondContact N-O 3.04Å; L5-Y104 VanDerWaalsContact N-O 3.1Å; L5-Y104 WeakPolarHBondContact O-CD1 3.5Å; L5-Y104 PolarHBondContact O-N 2.77Å; L5-Y104 VanDerWaalsContact O-N 3.12Å; Y74-Y104 HydrophobicContact CD2-CD2 4.22Å; Y74-Y104 HydrophobicContact CD2-CG 4.19Å; Y74-Y104 HydrophobicContact CE1-CD2 4.5Å; Y74-Y104 HydrophobicContact CE1-CE2 4.49Å; Y74-Y104 HydrophobicContact CE2-CD1 4.23Å; Y74-Y104 HydrophobicContact CE2-CD2 4.06Å; Y74-Y104 AromaticContact CE2-CG 3.78Å; Y74-Y104 HydrophobicContact CE2-CG 3.78Å; Y74-Y104 HydrophobicContact CG-CD2 4.48Å; L77-Y104 HydrophobicContact CD1-CD2 4.01Å; T94-Y104 CarbonylContact O-C 3.59Å; T94-Y104 WeakPolarHBondContact O-CA 3.08Å; T94-Y104 WeakPolarHBondContact O-CB 3.31Å; F102-Y104 HydrophobicContact CD1-CD1 4.09Å; F102-Y104 AromaticContact CE1-CD1 3.68Å; F102-Y104 HydrophobicContact CE1-CD1 3.68Å; F102-Y104 HydrophobicContact CE1-CE1 4.38Å; F102-Y104 HydrophobicContact CE1-CG 4.38Å
105G95.8Very high95.3Very high3 Ų340.2 Ų40.23%0.03122%0.221CC..  trans-169.1157.4-176.100000112.1T94T94-G105 WeakPolarHBondContact CA-O 3.45Å; T94-G105 WeakPolarHBondContact CB-O 3.46Å; T94-G105 PolarHBondContact O-N 3.44Å; T94-G105 VanDerWaalsContact O-O 3.1Å
106P98Very high95.5Very high66 Ų6639.7 Ų39.743%0.42922%0.222SC..  trans-65.5149.2-17729.2-35.3000112.3L77 G124 I125L77-P106 HydrophobicContact CB-CB 4.46Å; L77-P106 WeakPolarHBondContact O-CA 3.17Å; P106-G124 CarbonylContact O-C 3.49Å; P106-G124 WeakPolarHBondContact O-CA 3.15Å; P106-G124 PolarHBondContact O-N 2.78Å; P106-I125 PolarHBondContact O-N 3.2Å
107V98.6Very high95.7Very high0 Ų039 Ų390%022%0.224CC..EExtended strand (participates in β ladder)trans-115.2123.7167.2173.20000108.1L77 T79 I92 L93 T94 I109 I121 I125L77-V107 PolarHBondContact O-N 2.79Å; T79-V107 PolarHBondContact N-O 2.91Å; I92-V107 HydrophobicContact CG2-CB 4.16Å; I92-V107 HydrophobicContact CG2-CG1 3.89Å; I92-V107 HydrophobicContact CG2-CG2 4.43Å; L93-V107 WeakPolarHBondContact O-CG2 3.48Å; T94-V107 HydrophobicContact CG2-CB 4.26Å; T94-V107 HydrophobicContact CG2-CG2 4.09Å; V107-I109 HydrophobicContact CG1-CG1 4.23Å; V107-I121 HydrophobicContact CG1-CG2 3.7Å; V107-I121 HydrophobicContact CG2-CG2 4.38Å; V107-I125 WeakPolarHBondContact CA-O 3.26Å
108T98.7Very high96Very high48 Ų4841.9 Ų41.929%0.29424%0.235SC..EExtended strand (participates in β ladder)trans-119.4123.8179.1-53.50000109T79 I125 T126 I127T79-T108 HydrophobicContact CG2-CG2 4.31Å; T79-T108 CarbonylContact O-C 3.45Å; T79-T108 WeakPolarHBondContact O-CA 3.36Å; T108-I125 PolarHBondContact N-O 3.24Å; T108-T126 WeakPolarHBondContact O-CA 3.15Å; T108-I127 PolarHBondContact O-N 3.44Å
109I98.9Very high96.4Very high1 Ų139 Ų391%0.00522%0.22CC..EExtended strand (participates in β ladder)trans-114.7123.1175.7-53.8177.9000107.6T79 I80 G81 I86 I92 V107 T113 I115 I121 I127T79-I109 PolarHBondContact O-N 3.09Å; I80-I109 CarbonylContact C-O 3.4Å; I80-I109 WeakPolarHBondContact CA-O 3.45Å; I80-I109 HydrophobicContact CG1-CD1 4.34Å; G81-I109 PolarHBondContact N-O 3.15Å; I86-I109 HydrophobicContact CD1-CD1 3.83Å; I92-I109 HydrophobicContact CD1-CD1 4.05Å; V107-I109 HydrophobicContact CG1-CG1 4.23Å; I109-T113 HydrophobicContact CG2-CG2 3.64Å; I109-I115 HydrophobicContact CD1-CG1 4.33Å; I109-I115 HydrophobicContact CG2-CD1 4.36Å; I109-I115 HydrophobicContact CG2-CG1 4.46Å; I109-I121 HydrophobicContact CD1-CD1 3.53Å; I109-I121 HydrophobicContact CG1-CD1 4.26Å; I109-I127 CarbonylContact C-O 3.51Å; I109-I127 HydrophobicContact CG1-CD1 4.39Å
110G98.7Very high96.8Very high9 Ų935.9 Ų35.99%0.09320%0.201CC..  trans-66179.2179.900000114.4S84 I127 G128 D129S84-G110 PolarHBondContact OG-O 3.01Å; G110-I127 PolarHBondContact N-O 3.47Å; G110-G128 WeakPolarHBondContact CA-O 3.37Å; G110-D129 WeakPolarHBondContact CA-OD1 3.46Å
111S98.8Very high97.3Very high31 Ų3131.4 Ų31.422%0.21718%0.177CC..THydrogen-bonded Turntrans-81.5154.1177.1-56.70000111.7S82 S84 T113 D129 N130S82-S111 PolarHBondContact N-OG 2.88Å; S82-S111 CarbonylContact O-C 3.29Å; S82-S111 WeakPolarHBondContact O-CA 2.99Å; S82-S111 VanDerWaalsContact O-CB 3.26Å; S82-S111 WeakPolarHBondContact O-CB 3.44Å; S84-S111 WeakPolarHBondContact OG-CA 3.21Å; S111-T113 PolarHBondContact O-N 3.26Å; S111-T113 PolarHBondContact O-OG1 2.89Å; S111-D129 PolarHBondContact N-OD1 3.03Å; S111-D129 CarbonylContact O-C 3.56Å; S111-D129 VanDerWaalsContact O-CA 3.31Å; S111-D129 WeakPolarHBondContact O-CA 3.27Å; S111-N130 PolarHBondContact O-N 2.87Å
112N98.5Very high97.7Very high78 Ų7830.5 Ų30.542%0.41717%0.174SC..THydrogen-bonded Turntrans56.631.2-176.9-52.3-63.2000113.2S82 N83 S84 N130S82-N112 PolarHBondContact O-N 2.82Å; N83-N112 PolarHBondContact ND2-OD1 3.23Å; N83-N112 WeakPolarHBondContact O-CA 3.41Å; S84-N112 PolarHBondContact OG-N 3.04Å; N112-N130 WeakPolarHBondContact CB-OD1 2.94Å; N112-N130 WeakPolarHBondContact O-CA 3.27Å
113T98.7Very high98Very high2 Ų230.3 Ų30.31%0.01217%0.173CC..  trans-106.6135.7-174.5-72.90000111S84 V85 I109 S111 I115 I127 G128 N130 V131S84-T113 CarbonylContact C-O 3.54Å; S84-T113 WeakPolarHBondContact CA-O 3.42Å; S84-T113 VanDerWaalsContact CB-O 3.23Å; S84-T113 WeakPolarHBondContact CB-O 3.28Å; S84-T113 PolarHBondContact OG-N 2.71Å; V85-T113 PolarHBondContact N-O 3.33Å; I109-T113 HydrophobicContact CG2-CG2 3.64Å; S111-T113 PolarHBondContact O-N 3.26Å; S111-T113 PolarHBondContact O-OG1 2.89Å; T113-I115 HydrophobicContact CG2-CD1 3.84Å; T113-I115 HydrophobicContact CG2-CG1 4.5Å; T113-I127 HydrophobicContact CG2-CG2 3.94Å; T113-G128 PolarHBondContact OG1-O 3.11Å; T113-N130 PolarHBondContact OG1-N 2.7Å; T113-V131 CarbonylContact C-O 3.56Å; T113-V131 VanDerWaalsContact CA-O 3.25Å; T113-V131 WeakPolarHBondContact CA-O 3.09Å; T113-V131 HydrophobicContact CG2-CB 3.87Å; T113-V131 HydrophobicContact CG2-CG1 4.31Å; T113-V131 WeakPolarHBondContact CG2-O 3.49Å; T113-V131 PolarHBondContact OG1-N 3Å; T113-V131 VanDerWaalsContact OG1-N 3.11Å
114L98.8Very high98.2Very high78 Ų7828.4 Ų28.441%0.40817%0.169SC..EExtended strand (participates in β ladder)trans-109.3122.6176.2173.966.9000109.8V85 V131 K132 V133V85-L114 HydrophobicContact CB-CD1 3.76Å; V85-L114 HydrophobicContact CG1-CD1 3.83Å; L114-V131 PolarHBondContact N-O 2.74Å; L114-K132 HydrophobicContact CB-CG 4.36Å; L114-K132 CarbonylContact O-C 3.59Å; L114-K132 WeakPolarHBondContact O-CA 3.25Å; L114-V133 PolarHBondContact O-N 3.07Å
115I98.9Very high98.3Very high0 Ų025.4 Ų25.40%016%0.158CC..EExtended strand (participates in β ladder)trans-103.3113.5169.2-49.6-58.4000108.9V85 I86 G87 V90 I109 T113 A119 I121 I127 V133V85-I115 PolarHBondContact O-N 2.52Å; I86-I115 HydrophobicContact CD1-CB 4.23Å; I86-I115 HydrophobicContact CD1-CG1 3.67Å; G87-I115 VanDerWaalsContact CA-O 3.25Å; G87-I115 WeakPolarHBondContact CA-O 3.44Å; G87-I115 PolarHBondContact N-O 3.05Å; V90-I115 HydrophobicContact CB-CG2 4.48Å; V90-I115 HydrophobicContact CG1-CG2 3.85Å; V90-I115 HydrophobicContact CG2-CB 4.42Å; V90-I115 HydrophobicContact CG2-CG2 3.74Å; I109-I115 HydrophobicContact CD1-CG1 4.33Å; I109-I115 HydrophobicContact CG2-CD1 4.36Å; I109-I115 HydrophobicContact CG2-CG1 4.46Å; T113-I115 HydrophobicContact CG2-CD1 3.84Å; T113-I115 HydrophobicContact CG2-CG1 4.5Å; I115-A119 HydrophobicContact CG2-CB 3.78Å; I115-I121 HydrophobicContact CD1-CD1 4.33Å; I115-I121 HydrophobicContact CG1-CD1 4.31Å; I115-I121 HydrophobicContact CG2-CD1 4.32Å; I115-I127 HydrophobicContact CD1-CD1 3.85Å; I115-V133 HydrophobicContact CD1-CB 4.02Å; I115-V133 HydrophobicContact CD1-CG2 3.54Å; I115-V133 HydrophobicContact CG2-CB 4.42Å
116G98.7Very high98.4Very high12 Ų1228.7 Ų28.712%0.12418%0.177CC..  trans-62.8153.1-179.700000112.9V90 A119 V133V90-G116 WeakPolarHBondContact CG2-O 3.27Å; G116-A119 VanDerWaalsContact O-CB 3.27Å; G116-A119 WeakPolarHBondContact O-CB 3.27Å; G116-A119 PolarHBondContact O-N 3Å; G116-V133 VanDerWaalsContact CA-O 3.3Å; G116-V133 WeakPolarHBondContact CA-O 3.03Å; G116-V133 PolarHBondContact N-O 3.24Å
117A98.7Very high98.5Very high33 Ų3325.6 Ų25.627%0.27316%0.157SC..THydrogen-bonded Turntrans-54.1147.4-178.400000112.8Y88 A119 A135 G136Y88-A117 CarbonylContact O-C 3.49Å; Y88-A117 WeakPolarHBondContact O-CA 3.32Å; Y88-A117 WeakPolarHBondContact O-CB 3.38Å; A117-A119 PolarHBondContact O-N 2.95Å; A117-A135 CarbonylContact O-C 3.6Å; A117-A135 WeakPolarHBondContact O-CA 3.24Å; A117-A135 WeakPolarHBondContact O-CB 3.16Å; A117-G136 PolarHBondContact O-N 2.81Å
118N98.6Very high98.5Very high91 Ų9126.1 Ų26.149%0.48716%0.163SC..THydrogen-bonded Turntrans57.912.6-178.6-57.7-56.3000115.5Y88 N89Y88-N118 PolarHBondContact O-N 3.14Å; N89-N118 WeakPolarHBondContact CB-OD1 3.46Å; N89-N118 PolarHBondContact ND2-OD1 3.4Å
119A98.8Very high98.5Very high0 Ų026.8 Ų26.80%016%0.164CC..  trans-69.2151171.100000110.8V90 T91 I115 G116 A117 V133 T137V90-A119 CarbonylContact C-O 3.6Å; V90-A119 VanDerWaalsContact CA-O 3.28Å; V90-A119 WeakPolarHBondContact CA-O 3.4Å; V90-A119 HydrophobicContact CG2-CB 4.32Å; T91-A119 PolarHBondContact N-O 2.78Å; I115-A119 HydrophobicContact CG2-CB 3.78Å; G116-A119 VanDerWaalsContact O-CB 3.27Å; G116-A119 WeakPolarHBondContact O-CB 3.27Å; G116-A119 PolarHBondContact O-N 3Å; A117-A119 PolarHBondContact O-N 2.95Å; A119-V133 HydrophobicContact CB-CG1 4.19Å; A119-T137 CarbonylContact C-O 3.57Å; A119-T137 VanDerWaalsContact CA-O 3.26Å; A119-T137 WeakPolarHBondContact CA-O 3.45Å; A119-T137 WeakPolarHBondContact CB-O 3.44Å
120T98.7Very high98.4Very high40 Ų4028.5 Ų28.525%0.24517%0.173CC..EExtended strand (participates in β ladder)trans-120.4121.9175.2-61.90000109.3T91 L93 L122 T137 V138 V139T91-T120 CarbonylContact O-C 3.57Å; T91-T120 WeakPolarHBondContact O-CA 3.18Å; L93-T120 HydrophobicContact CD1-CG2 4.47Å; T120-L122 HydrophobicContact CG2-CD2 4.32Å; T120-T137 PolarHBondContact N-O 3.03Å; T120-V138 CarbonylContact O-C 3.53Å; T120-V139 PolarHBondContact O-N 2.89Å
121I98.7Very high98.4Very high0 Ų028 Ų280%017%0.169CC..EExtended strand (participates in β ladder)trans-100117.6176.8-51.1178.3000108.2T91 I92 L93 V107 I109 I115 I125 I127 V139T91-I121 PolarHBondContact O-N 3.01Å; I92-I121 HydrophobicContact CG1-CD1 4.2Å; L93-I121 PolarHBondContact N-O 3.26Å; V107-I121 HydrophobicContact CG1-CG2 3.7Å; V107-I121 HydrophobicContact CG2-CG2 4.38Å; I109-I121 HydrophobicContact CD1-CD1 3.53Å; I109-I121 HydrophobicContact CG1-CD1 4.26Å; I115-I121 HydrophobicContact CD1-CD1 4.33Å; I115-I121 HydrophobicContact CG1-CD1 4.31Å; I115-I121 HydrophobicContact CG2-CD1 4.32Å; I121-I125 HydrophobicContact CG2-CB 3.95Å; I121-I125 HydrophobicContact CG2-CG1 4.36Å; I121-I125 HydrophobicContact CG2-CG2 3.96Å; I121-I127 HydrophobicContact CD1-CD1 4.02Å; I121-V139 HydrophobicContact CG1-CB 4.48Å; I121-V139 HydrophobicContact CG1-CG2 4.34Å; I121-V139 HydrophobicContact CG2-CB 4.46Å
122L98Very high98.4Very high30 Ų3031.9 Ų31.916%0.15718%0.182CC..PPolyproline II helixtrans-75.8163.2179.5-63.9-175.6000111.7L93 T120 I125 V138 V139L93-L122 CarbonylContact O-C 3.44Å; T120-L122 HydrophobicContact CG2-CD2 4.32Å; L122-I125 HydrophobicContact CB-CG1 4.35Å; L122-I125 WeakPolarHBondContact O-CB 3.33Å; L122-I125 WeakPolarHBondContact O-CG1 3.29Å; L122-V138 HydrophobicContact CD1-CG1 4.29Å; L122-V138 HydrophobicContact CG-CG1 4.34Å; L122-V139 WeakPolarHBondContact CB-O 3.46Å; L122-V139 PolarHBondContact N-O 3.48Å
123P97.1Very high98.4Very high0 Ų028.3 Ų28.30%016%0.163CC..THydrogen-bonded Turntrans-63.2148.9179.3-25.236.7000113.7R2 F4 L93 H95 E96R2-P123 PolarHBondContact NH1-O 2.88Å; F4-P123 HydrophobicContact CE1-CB 3.78Å; F4-P123 WeakPolarHBondContact CE1-O 3.31Å; F4-P123 HydrophobicContact CZ-CB 4.47Å; F4-P123 WeakPolarHBondContact CZ-O 3.5Å; L93-P123 HydrophobicContact CB-CG 3.95Å; L93-P123 WeakPolarHBondContact O-CA 3.09Å; H95-P123 WeakPolarHBondContact O-CG 3.21Å; E96-P123 HydrophobicContact CB-CG 3.95Å
124G96.7Very high98.4Very high12 Ų1229.5 Ų29.512%0.12417%0.173CC..THydrogen-bonded Turntrans7227.317500000114P106P106-G124 CarbonylContact O-C 3.49Å; P106-G124 WeakPolarHBondContact O-CA 3.15Å; P106-G124 PolarHBondContact O-N 2.78Å
125I97.8Very high98.4Very high0 Ų029 Ų290%018%0.18CC..  trans-100.2132.7-178-66.4-68.9000110.6P106 V107 T108 I121 L122 I127 V139 D142P106-I125 PolarHBondContact O-N 3.2Å; V107-I125 WeakPolarHBondContact CA-O 3.26Å; T108-I125 PolarHBondContact N-O 3.24Å; I121-I125 HydrophobicContact CG2-CB 3.95Å; I121-I125 HydrophobicContact CG2-CG1 4.36Å; I121-I125 HydrophobicContact CG2-CG2 3.96Å; L122-I125 HydrophobicContact CB-CG1 4.35Å; L122-I125 WeakPolarHBondContact O-CB 3.33Å; L122-I125 WeakPolarHBondContact O-CG1 3.29Å; I125-I127 HydrophobicContact CG2-CD1 4.39Å; I125-I127 HydrophobicContact CG2-CG1 3.79Å; I125-V139 HydrophobicContact CG2-CG1 3.77Å; I125-D142 WeakPolarHBondContact CA-OD1 3.44Å
126T98.5Very high98.4Very high71 Ų7131 Ų3144%0.43620%0.201SC..EExtended strand (participates in β ladder)trans-109.4120.6167.5-58.10000110T108 D142 I143T108-T126 WeakPolarHBondContact O-CA 3.15Å; T126-D142 PolarHBondContact N-OD1 2.86Å; T126-D142 WeakPolarHBondContact O-CA 3.48Å; T126-D142 VanDerWaalsContact O-CB 3.29Å; T126-D142 WeakPolarHBondContact O-CB 3.21Å; T126-I143 PolarHBondContact O-N 2.98Å
127I98.7Very high98.4Very high2 Ų230.5 Ų30.51%0.0120%0.195CC..EExtended strand (participates in β ladder)trans-107.9123.9173-56.9-178.5000107.3T108 I109 G110 T113 I115 I121 I125 V131 V133 V139 I143T108-I127 PolarHBondContact O-N 3.44Å; I109-I127 CarbonylContact C-O 3.51Å; I109-I127 HydrophobicContact CG1-CD1 4.39Å; G110-I127 PolarHBondContact N-O 3.47Å; T113-I127 HydrophobicContact CG2-CG2 3.94Å; I115-I127 HydrophobicContact CD1-CD1 3.85Å; I121-I127 HydrophobicContact CD1-CD1 4.02Å; I125-I127 HydrophobicContact CG2-CD1 4.39Å; I125-I127 HydrophobicContact CG2-CG1 3.79Å; I127-V131 HydrophobicContact CG2-CB 3.65Å; I127-V131 HydrophobicContact CG2-CG1 3.54Å; I127-V131 HydrophobicContact CG2-CG2 3.85Å; I127-V133 HydrophobicContact CD1-CG2 4.47Å; I127-V139 HydrophobicContact CD1-CG1 4.29Å; I127-I143 HydrophobicContact CD1-CD1 4.18Å; I127-I143 HydrophobicContact CG1-CD1 4.11Å; I127-I143 HydrophobicContact CG2-CB 4.31Å; I127-I143 HydrophobicContact CG2-CD1 4.33Å
128G98.5Very high98.4Very high11 Ų1130.6 Ų30.611%0.11319%0.192CC..  trans-68.3-173.7178.700000114.7G110 T113 V131 I143 D145G110-G128 WeakPolarHBondContact CA-O 3.37Å; T113-G128 PolarHBondContact OG1-O 3.11Å; G128-V131 WeakPolarHBondContact O-CG2 3.35Å; G128-I143 PolarHBondContact N-O 2.87Å; G128-D145 WeakPolarHBondContact CA-OD1 3.5Å
129D98.6Very high98.4Very high62 Ų6226.2 Ų26.233%0.33217%0.169SC..THydrogen-bonded Turntrans-79.6152.2177.4-70.6-13000111.3G110 S111 V131 D145 N146G110-D129 WeakPolarHBondContact CA-OD1 3.46Å; S111-D129 PolarHBondContact N-OD1 3.03Å; S111-D129 CarbonylContact O-C 3.56Å; S111-D129 VanDerWaalsContact O-CA 3.31Å; S111-D129 WeakPolarHBondContact O-CA 3.27Å; D129-V131 PolarHBondContact O-N 3.25Å; D129-D145 PolarHBondContact N-OD1 2.72Å; D129-D145 CarbonylContact O-C 3.58Å; D129-D145 VanDerWaalsContact O-CA 3.24Å; D129-D145 WeakPolarHBondContact O-CA 3.5Å; D129-N146 PolarHBondContact O-N 2.91Å
130N98.3Very high98.3Very high36 Ų3628.6 Ų28.619%0.19319%0.185CC..THydrogen-bonded Turntrans60.428.6177-48.5-76000113.7S111 N112 T113 N146 R161S111-N130 PolarHBondContact O-N 2.87Å; N112-N130 WeakPolarHBondContact CB-OD1 2.94Å; N112-N130 WeakPolarHBondContact O-CA 3.27Å; T113-N130 PolarHBondContact OG1-N 2.7Å; N130-N146 WeakPolarHBondContact CB-OD1 3.07Å; N130-R161 PolarHBondContact OD1-NH2 2.88Å
131V98.8Very high98.2Very high0 Ų031.8 Ų31.80%020%0.196CC..  trans-87.6148.4-178.9169.30000111.1T113 L114 I127 G128 D129 V133 I143 P144 G147T113-V131 CarbonylContact C-O 3.56Å; T113-V131 VanDerWaalsContact CA-O 3.25Å; T113-V131 WeakPolarHBondContact CA-O 3.09Å; T113-V131 HydrophobicContact CG2-CB 3.87Å; T113-V131 HydrophobicContact CG2-CG1 4.31Å; T113-V131 WeakPolarHBondContact CG2-O 3.49Å; T113-V131 PolarHBondContact OG1-N 3Å; T113-V131 VanDerWaalsContact OG1-N 3.11Å; L114-V131 PolarHBondContact N-O 2.74Å; I127-V131 HydrophobicContact CG2-CB 3.65Å; I127-V131 HydrophobicContact CG2-CG1 3.54Å; I127-V131 HydrophobicContact CG2-CG2 3.85Å; G128-V131 WeakPolarHBondContact O-CG2 3.35Å; D129-V131 PolarHBondContact O-N 3.25Å; V131-V133 HydrophobicContact CG1-CG2 4.07Å; V131-I143 HydrophobicContact CB-CG2 4.5Å; V131-I143 HydrophobicContact CG1-CB 4.33Å; V131-I143 HydrophobicContact CG1-CD1 4.17Å; V131-I143 HydrophobicContact CG1-CG2 3.72Å; V131-I143 HydrophobicContact CG2-CG2 3.9Å; V131-P144 VanDerWaalsContact CG2-O 3.24Å; V131-P144 WeakPolarHBondContact CG2-O 3.28Å; V131-G147 CarbonylContact C-O 3.59Å; V131-G147 VanDerWaalsContact CA-O 3.28Å; V131-G147 WeakPolarHBondContact CA-O 3.37Å; V131-G147 WeakPolarHBondContact CG1-O 3.32Å
132K98.6Very high98.2Very high111 Ų11135.7 Ų35.748%0.48322%0.217SC..EExtended strand (participates in β ladder)trans-122.3126.6167.5-69.6176.9-174.4177.50109.7L114 G147 F148 A149 I159L114-K132 HydrophobicContact CB-CG 4.36Å; L114-K132 CarbonylContact O-C 3.59Å; L114-K132 WeakPolarHBondContact O-CA 3.25Å; K132-G147 PolarHBondContact N-O 2.81Å; K132-F148 HydrophobicContact CB-CD2 3.7Å; K132-F148 HydrophobicContact CB-CE2 4.31Å; K132-F148 CarbonylContact O-C 3.5Å; K132-F148 VanDerWaalsContact O-CA 3.25Å; K132-F148 WeakPolarHBondContact O-CA 3.25Å; K132-F148 WeakPolarHBondContact O-CD2 3.3Å; K132-A149 PolarHBondContact O-N 2.8Å; K132-I159 HydrophobicContact CB-CD1 4.23Å; K132-I159 HydrophobicContact CD-CD1 4.06Å; K132-I159 HydrophobicContact CG-CD1 4.16Å
133V98.8Very high98.2Very high4 Ų434.5 Ų34.52%0.02421%0.21CC..EExtended strand (participates in β ladder)trans-108.7125.1172.2-178.70000108.3L114 I115 G116 A119 I127 V131 T137 V139 I143 A149L114-V133 PolarHBondContact O-N 3.07Å; I115-V133 HydrophobicContact CD1-CB 4.02Å; I115-V133 HydrophobicContact CD1-CG2 3.54Å; I115-V133 HydrophobicContact CG2-CB 4.42Å; G116-V133 VanDerWaalsContact CA-O 3.3Å; G116-V133 WeakPolarHBondContact CA-O 3.03Å; G116-V133 PolarHBondContact N-O 3.24Å; A119-V133 HydrophobicContact CB-CG1 4.19Å; I127-V133 HydrophobicContact CD1-CG2 4.47Å; V131-V133 HydrophobicContact CG1-CG2 4.07Å; V133-T137 HydrophobicContact CG1-CG2 3.84Å; V133-V139 HydrophobicContact CG1-CG2 3.78Å; V133-V139 HydrophobicContact CG2-CG2 4.34Å; V133-I143 HydrophobicContact CG2-CD1 3.75Å; V133-A149 CarbonylContact C-O 3.57Å; V133-A149 WeakPolarHBondContact CA-O 3.25Å; V133-A149 HydrophobicContact CG2-CB 4.36Å
134A98.6Very high98.2Very high27 Ų2737.6 Ų37.622%0.22323%0.231CC..  trans-66.8153.7177.700000111.5T137 F148 A149A134-T137 VanDerWaalsContact O-CB 3.29Å; A134-T137 WeakPolarHBondContact O-CB 3.31Å; A134-T137 PolarHBondContact O-N 3.47Å; A134-T137 PolarHBondContact O-OG1 2.96Å; A134-F148 HydrophobicContact CB-CE2 4.31Å; A134-F148 HydrophobicContact CB-CZ 4.16Å; A134-A149 PolarHBondContact N-O 2.8Å
135A98.6Very high98.3Very high68 Ų6841 Ų4156%0.56225%0.246SC*.THydrogen-bonded Turntrans-57.2143.317600000111.6A117 T137A117-A135 CarbonylContact O-C 3.6Å; A117-A135 WeakPolarHBondContact O-CA 3.24Å; A117-A135 WeakPolarHBondContact O-CB 3.16Å; A135-T137 PolarHBondContact O-N 3.33Å
136G98.4Very high98.4Very high42 Ų4243.4 Ų43.443%0.43326%0.259SS..THydrogen-bonded Turntrans71.26.5179.700000115.8A117A117-G136 PolarHBondContact O-N 2.81Å
137T98.7Very high98.3Very high0 Ų040 Ų400%024%0.238CC..  trans-72.6137.9179.5-57.50000111.5A119 T120 V133 A134 A135 V139 Y150 G151 M154A119-T137 CarbonylContact C-O 3.57Å; A119-T137 VanDerWaalsContact CA-O 3.26Å; A119-T137 WeakPolarHBondContact CA-O 3.45Å; A119-T137 WeakPolarHBondContact CB-O 3.44Å; T120-T137 PolarHBondContact N-O 3.03Å; V133-T137 HydrophobicContact CG1-CG2 3.84Å; A134-T137 VanDerWaalsContact O-CB 3.29Å; A134-T137 WeakPolarHBondContact O-CB 3.31Å; A134-T137 PolarHBondContact O-N 3.47Å; A134-T137 PolarHBondContact O-OG1 2.96Å; A135-T137 PolarHBondContact O-N 3.33Å; T137-V139 HydrophobicContact CG2-CG2 4.21Å; T137-Y150 WeakPolarHBondContact OG1-CA 3.44Å; T137-G151 WeakPolarHBondContact CG2-O 3.39Å; T137-G151 PolarHBondContact OG1-N 3.41Å; T137-M154 HydrophobicContact CG2-CB 4.44Å; T137-M154 HydrophobicContact CG2-CG 3.98Å; T137-M154 HydrophobicContact CG2-SD 4.22Å
138V98.6Very high98.3Very high35 Ų3542.3 Ų42.321%0.21225%0.248CC..EExtended strand (participates in β ladder)trans-96.9103.3169.1179.20000108.6T120 L122 S140 G151 N152 M154T120-V138 CarbonylContact O-C 3.53Å; L122-V138 HydrophobicContact CD1-CG1 4.29Å; L122-V138 HydrophobicContact CG-CG1 4.34Å; V138-S140 PolarHBondContact O-N 2.82Å; V138-G151 PolarHBondContact N-O 3.19Å; V138-N152 HydrophobicContact CB-CB 4.35Å; V138-N152 HydrophobicContact CG2-CB 4.05Å; V138-M154 WeakPolarHBondContact O-CB 3.11Å
139V98.6Very high98.3Very high0 Ų041.8 Ų41.80%024%0.242CC..EExtended strand (participates in β ladder)trans-77.398.7-177.1-173.20000109.9T120 I121 L122 I125 I127 V133 T137 I143 M154T120-V139 PolarHBondContact O-N 2.89Å; I121-V139 HydrophobicContact CG1-CB 4.48Å; I121-V139 HydrophobicContact CG1-CG2 4.34Å; I121-V139 HydrophobicContact CG2-CB 4.46Å; L122-V139 WeakPolarHBondContact CB-O 3.46Å; L122-V139 PolarHBondContact N-O 3.48Å; I125-V139 HydrophobicContact CG2-CG1 3.77Å; I127-V139 HydrophobicContact CD1-CG1 4.29Å; V133-V139 HydrophobicContact CG1-CG2 3.78Å; V133-V139 HydrophobicContact CG2-CG2 4.34Å; T137-V139 HydrophobicContact CG2-CG2 4.21Å; V139-I143 HydrophobicContact CG1-CD1 3.81Å; V139-I143 HydrophobicContact CG1-CG1 4.25Å; V139-I143 HydrophobicContact CG2-CD1 4.46Å; V139-M154 HydrophobicContact CB-SD 4.19Å; V139-M154 HydrophobicContact CG1-CE 4.39Å; V139-M154 HydrophobicContact CG1-SD 3.93Å; V139-M154 HydrophobicContact CG2-SD 4.33Å
140S96.8Very high98.3Very high49 Ų4943.1 Ų43.134%0.34324%0.244SC..  trans-112.813.2-172.965.30000114.6R2 V138R2-S140 PolarHBondContact NH2-O 2.84Å; V138-S140 PolarHBondContact O-N 2.82Å
141K96.6Very high98.3Very high108 Ų10842.8 Ų42.847%0.4725%0.249SC..SBendtrans-162.8164.7167.352.7-177.7-177.4-164.60109M154 I156K141-M154 HydrophobicContact CB-CE 4.2Å; K141-M154 HydrophobicContact CD-CE 4.18Å; K141-M154 HydrophobicContact CG-CE 3.17Å; K141-M154 WeakPolarHBondContact O-CE 3.23Å; K141-I156 HydrophobicContact CD-CD1 4.45Å; K141-I156 HydrophobicContact CG-CD1 4.27Å
142D98.3Very high98.2Very high82 Ų8248.7 Ų48.744%0.43928%0.28SS..  trans-59.9146.8-180-59.6-22000110.9I125 T126 I156I125-D142 WeakPolarHBondContact CA-OD1 3.44Å; T126-D142 PolarHBondContact N-OD1 2.86Å; T126-D142 WeakPolarHBondContact O-CA 3.48Å; T126-D142 VanDerWaalsContact O-CB 3.29Å; T126-D142 WeakPolarHBondContact O-CB 3.21Å; D142-I156 WeakPolarHBondContact O-CD1 3.24Å
143I98.4Very high98.1Very high4 Ų447.6 Ų47.62%0.02129%0.285CS..BIsolated β-bridgetrans-116.5120.6178.3-52.6167.3000107.2T126 I127 G128 V131 V133 V139 A149 M154 I156T126-I143 PolarHBondContact O-N 2.98Å; I127-I143 HydrophobicContact CD1-CD1 4.18Å; I127-I143 HydrophobicContact CG1-CD1 4.11Å; I127-I143 HydrophobicContact CG2-CB 4.31Å; I127-I143 HydrophobicContact CG2-CD1 4.33Å; G128-I143 PolarHBondContact N-O 2.87Å; V131-I143 HydrophobicContact CB-CG2 4.5Å; V131-I143 HydrophobicContact CG1-CB 4.33Å; V131-I143 HydrophobicContact CG1-CD1 4.17Å; V131-I143 HydrophobicContact CG1-CG2 3.72Å; V131-I143 HydrophobicContact CG2-CG2 3.9Å; V133-I143 HydrophobicContact CG2-CD1 3.75Å; V139-I143 HydrophobicContact CG1-CD1 3.81Å; V139-I143 HydrophobicContact CG1-CG1 4.25Å; V139-I143 HydrophobicContact CG2-CD1 4.46Å; I143-A149 HydrophobicContact CD1-CB 3.42Å; I143-A149 VanDerWaalsContact CD1-CB 3.42Å; I143-A149 HydrophobicContact CG1-CB 4.05Å; I143-M154 HydrophobicContact CD1-SD 4.42Å; I143-I156 HydrophobicContact CG1-CD1 4.12Å; I143-I156 HydrophobicContact CG2-CG2 4.27Å
144P98.2Very high98Very high66 Ų6647.9 Ų47.943%0.42929%0.286SS..  trans-69.5165.117831.4-36.5000111.5V131 G147 M158V131-P144 VanDerWaalsContact CG2-O 3.24Å; V131-P144 WeakPolarHBondContact CG2-O 3.28Å; P144-G147 PolarHBondContact O-N 2.91Å; P144-M158 HydrophobicContact CG-CE 4.06Å; P144-M158 HydrophobicContact CG-SD 3.86Å
145D98.4Very high98Very high84 Ų8453.2 Ų53.245%0.44930%0.301SS..THydrogen-bonded Turntrans-51.3142.6174.3-61.7-17.4000111.7G128 D129 G147 M158G128-D145 WeakPolarHBondContact CA-OD1 3.5Å; D129-D145 PolarHBondContact N-OD1 2.72Å; D129-D145 CarbonylContact O-C 3.58Å; D129-D145 VanDerWaalsContact O-CA 3.24Å; D129-D145 WeakPolarHBondContact O-CA 3.5Å; D145-G147 PolarHBondContact O-N 2.87Å; D145-M158 WeakPolarHBondContact O-CE 3.25Å
146N98.3Very high98Very high50 Ų5052.5 Ų52.527%0.26729%0.287SS..THydrogen-bonded Turntrans60.718.9-176.2-47.8-75.1000114D129 N130 M158 I159D129-N146 PolarHBondContact O-N 2.91Å; N130-N146 WeakPolarHBondContact CB-OD1 3.07Å; N146-M158 HydrophobicContact CB-CE 4.47Å; N146-I159 WeakPolarHBondContact O-CB 3.42Å; N146-I159 WeakPolarHBondContact O-CG1 3.46Å; N146-I159 PolarHBondContact O-N 2.83Å
147G98.4Very high97.9Very high0 Ų055.9 Ų55.90%029%0.29CS..EExtended strand (participates in β ladder)trans-74147.8173.300000113.2V131 K132 P144 D145V131-G147 CarbonylContact C-O 3.59Å; V131-G147 VanDerWaalsContact CA-O 3.28Å; V131-G147 WeakPolarHBondContact CA-O 3.37Å; V131-G147 WeakPolarHBondContact CG1-O 3.32Å; K132-G147 PolarHBondContact N-O 2.81Å; P144-G147 PolarHBondContact O-N 2.91Å; D145-G147 PolarHBondContact O-N 2.87Å
148F98.5Very high97.8Very high49 Ų4961 Ų6122%0.21532%0.315CS..EExtended strand (participates in β ladder)trans-118.1112.3163.4176-110.6000109.2K132 A134 Y150 I156 K157 I159K132-F148 HydrophobicContact CB-CD2 3.7Å; K132-F148 HydrophobicContact CB-CE2 4.31Å; K132-F148 CarbonylContact O-C 3.5Å; K132-F148 VanDerWaalsContact O-CA 3.25Å; K132-F148 WeakPolarHBondContact O-CA 3.25Å; K132-F148 WeakPolarHBondContact O-CD2 3.3Å; A134-F148 HydrophobicContact CB-CE2 4.31Å; A134-F148 HydrophobicContact CB-CZ 4.16Å; F148-Y150 AromaticContact CD1-CD1 3.48Å; F148-Y150 HydrophobicContact CD1-CD1 3.48Å; F148-Y150 VanDerWaalsContact CD1-CD1 3.48Å; F148-Y150 AromaticContact CD1-CE1 3.91Å; F148-Y150 HydrophobicContact CD1-CE1 3.91Å; F148-Y150 HydrophobicContact CD1-CG 4.44Å; F148-Y150 AromaticContact CE1-CD1 3.37Å; F148-Y150 HydrophobicContact CE1-CD1 3.37Å; F148-Y150 AromaticContact CE1-CE1 3.98Å; F148-Y150 HydrophobicContact CE1-CE1 3.98Å; F148-Y150 AromaticContact CE1-CG 3.93Å; F148-Y150 HydrophobicContact CE1-CG 3.93Å; F148-Y150 HydrophobicContact CZ-CD1 4.3Å; F148-I156 WeakPolarHBondContact O-CA 3.4Å; F148-K157 HydrophobicContact CB-CG 3.87Å; F148-K157 HydrophobicContact CD1-CD 3.74Å; F148-K157 HydrophobicContact CD1-CG 3.79Å; F148-K157 HydrophobicContact CE1-CD 4.48Å; F148-K157 HydrophobicContact CG-CG 4.31Å; F148-K157 PolarHBondContact N-O 2.81Å; F148-K157 PolarHBondContact O-N 2.87Å; F148-I159 HydrophobicContact CB-CD1 4.08Å; F148-I159 HydrophobicContact CB-CG1 3.73Å
149A98.6Very high97.4Very high0 Ų061.7 Ų61.70%032%0.317CS..EExtended strand (participates in β ladder)trans-105.8139.6179.500000111.7K132 V133 A134 I143 M154 Y155 I156K132-A149 PolarHBondContact O-N 2.8Å; V133-A149 CarbonylContact C-O 3.57Å; V133-A149 WeakPolarHBondContact CA-O 3.25Å; V133-A149 HydrophobicContact CG2-CB 4.36Å; A134-A149 PolarHBondContact N-O 2.8Å; I143-A149 HydrophobicContact CD1-CB 3.42Å; I143-A149 VanDerWaalsContact CD1-CB 3.42Å; I143-A149 HydrophobicContact CG1-CB 4.05Å; A149-M154 HydrophobicContact CB-CG 4.14Å; A149-M154 HydrophobicContact CB-SD 3.8Å; A149-Y155 CarbonylContact C-O 3.48Å; A149-Y155 VanDerWaalsContact CA-O 3.25Å; A149-Y155 WeakPolarHBondContact CA-O 3.46Å; A149-I156 HydrophobicContact CB-CG1 4.26Å
150Y98.4Very high96.6Very high91 Ų9173.1 Ų73.136%0.35736%0.36SS..EExtended strand (participates in β ladder)trans-153.9149.5-179.160.4-80.2000112.7T137 F148 Y155 K157T137-Y150 WeakPolarHBondContact OG1-CA 3.44Å; F148-Y150 AromaticContact CD1-CD1 3.48Å; F148-Y150 HydrophobicContact CD1-CD1 3.48Å; F148-Y150 VanDerWaalsContact CD1-CD1 3.48Å; F148-Y150 AromaticContact CD1-CE1 3.91Å; F148-Y150 HydrophobicContact CD1-CE1 3.91Å; F148-Y150 HydrophobicContact CD1-CG 4.44Å; F148-Y150 AromaticContact CE1-CD1 3.37Å; F148-Y150 HydrophobicContact CE1-CD1 3.37Å; F148-Y150 AromaticContact CE1-CE1 3.98Å; F148-Y150 HydrophobicContact CE1-CE1 3.98Å; F148-Y150 AromaticContact CE1-CG 3.93Å; F148-Y150 HydrophobicContact CE1-CG 3.93Å; F148-Y150 HydrophobicContact CZ-CD1 4.3Å; Y150-Y155 HydrophobicContact CE2-CD2 4.46Å; Y150-Y155 PolarHBondContact N-O 2.74Å; Y150-Y155 PolarHBondContact O-N 2.89Å; Y150-K157 HydrophobicContact CE1-CD 4.21Å; Y150-K157 HydrophobicContact CE1-CG 4.4Å
151G97.3Very high95.3Very high29 Ų2982.5 Ų82.530%0.29939%0.388SS..THydrogen-bonded Turntrans95176.5168.200000116.4T137 V138 P153T137-G151 WeakPolarHBondContact CG2-O 3.39Å; T137-G151 PolarHBondContact OG1-N 3.41Å; V138-G151 PolarHBondContact N-O 3.19Å; G151-P153 CarbonylContact C-O 3.51Å; G151-P153 VanDerWaalsContact C-O 3.29Å
152N96.6Very high95.2Very high124 Ų12481.2 Ų81.266%0.66338%0.384SS*.THydrogen-bonded Turntrans-144.398.7169.3-178.818.1000107.9V138V138-N152 HydrophobicContact CB-CB 4.35Å; V138-N152 HydrophobicContact CG2-CB 4.05Å
153P96.3Very high95Very high88 Ų8881.2 Ų81.257%0.57138%0.381SS*.THydrogen-bonded Turncis-68.9153.69.829.5-36.1000113.5G151 Y155G151-P153 CarbonylContact C-O 3.51Å; G151-P153 VanDerWaalsContact C-O 3.29Å; P153-Y155 HydrophobicContact CG-CE2 4.31Å; P153-Y155 VanDerWaalsContact O-CD2 3.32Å; P153-Y155 WeakPolarHBondContact O-CD2 3.42Å; P153-Y155 WeakPolarHBondContact O-CE2 3.39Å
154M97.6Very high94.8Very high10 Ų1085.4 Ų85.45%0.04940%0.401CS..THydrogen-bonded Turntrans-78.1131.6-176.1-178.1-178.866.100112.8T137 V138 V139 K141 I143 A149 I156T137-M154 HydrophobicContact CG2-CB 4.44Å; T137-M154 HydrophobicContact CG2-CG 3.98Å; T137-M154 HydrophobicContact CG2-SD 4.22Å; V138-M154 WeakPolarHBondContact O-CB 3.11Å; V139-M154 HydrophobicContact CB-SD 4.19Å; V139-M154 HydrophobicContact CG1-CE 4.39Å; V139-M154 HydrophobicContact CG1-SD 3.93Å; V139-M154 HydrophobicContact CG2-SD 4.33Å; K141-M154 HydrophobicContact CB-CE 4.2Å; K141-M154 HydrophobicContact CD-CE 4.18Å; K141-M154 HydrophobicContact CG-CE 3.17Å; K141-M154 WeakPolarHBondContact O-CE 3.23Å; I143-M154 HydrophobicContact CD1-SD 4.42Å; A149-M154 HydrophobicContact CB-CG 4.14Å; A149-M154 HydrophobicContact CB-SD 3.8Å; M154-I156 HydrophobicContact CE-CD1 4.04Å; M154-I156 HydrophobicContact CE-CG1 4.26Å
155Y98Very high94.6Very high138 Ų13886.6 Ų86.654%0.54140%0.4SS..EExtended strand (participates in β ladder)trans-108.6151.1167.8-60.6-89.1000110.2A149 Y150 P153A149-Y155 CarbonylContact C-O 3.48Å; A149-Y155 VanDerWaalsContact CA-O 3.25Å; A149-Y155 WeakPolarHBondContact CA-O 3.46Å; Y150-Y155 HydrophobicContact CE2-CD2 4.46Å; Y150-Y155 PolarHBondContact N-O 2.74Å; Y150-Y155 PolarHBondContact O-N 2.89Å; P153-Y155 HydrophobicContact CG-CE2 4.31Å; P153-Y155 VanDerWaalsContact O-CD2 3.32Å; P153-Y155 WeakPolarHBondContact O-CD2 3.42Å; P153-Y155 WeakPolarHBondContact O-CE2 3.39Å
156I98Very high94.4Very high54 Ų5486.8 Ų86.828%0.27740%0.397SS..EExtended strand (participates in β ladder)trans-127.1130.5177-55.8175.4000108K141 D142 I143 F148 A149 M154K141-I156 HydrophobicContact CD-CD1 4.45Å; K141-I156 HydrophobicContact CG-CD1 4.27Å; D142-I156 WeakPolarHBondContact O-CD1 3.24Å; I143-I156 HydrophobicContact CG1-CD1 4.12Å; I143-I156 HydrophobicContact CG2-CG2 4.27Å; F148-I156 WeakPolarHBondContact O-CA 3.4Å; A149-I156 HydrophobicContact CB-CG1 4.26Å; M154-I156 HydrophobicContact CE-CD1 4.04Å; M154-I156 HydrophobicContact CE-CG1 4.26Å
157K97.1Very high94.1Very high112 Ų11289.2 Ų89.249%0.48741%0.405SS..EExtended strand (participates in β ladder)trans-124.7153.916775.8-173.3-163.6-169.50109.4F148 Y150F148-K157 HydrophobicContact CB-CG 3.87Å; F148-K157 HydrophobicContact CD1-CD 3.74Å; F148-K157 HydrophobicContact CD1-CG 3.79Å; F148-K157 HydrophobicContact CE1-CD 4.48Å; F148-K157 HydrophobicContact CG-CG 4.31Å; F148-K157 PolarHBondContact N-O 2.81Å; F148-K157 PolarHBondContact O-N 2.87Å; Y150-K157 HydrophobicContact CE1-CD 4.21Å; Y150-K157 HydrophobicContact CE1-CG 4.4Å
158M97.6Very high93.8Very high108 Ų10895.6 Ų95.653%0.53243%0.434SS..EExtended strand (participates in β ladder)trans-84.8138.5175-55.3-53.3-70.400110.6P144 D145 N146P144-M158 HydrophobicContact CG-CE 4.06Å; P144-M158 HydrophobicContact CG-SD 3.86Å; D145-M158 WeakPolarHBondContact O-CE 3.25Å; N146-M158 HydrophobicContact CB-CE 4.47Å
159I89.6Confident93.5Very high50 Ų5099.2 Ų99.226%0.25645%0.451SS..PPolyproline II helixtrans-81.1121.4174.5-57.6168.7000107.6K132 N146 F148K132-I159 HydrophobicContact CB-CD1 4.23Å; K132-I159 HydrophobicContact CD-CD1 4.06Å; K132-I159 HydrophobicContact CG-CD1 4.16Å; N146-I159 WeakPolarHBondContact O-CB 3.42Å; N146-I159 WeakPolarHBondContact O-CG1 3.46Å; N146-I159 PolarHBondContact O-N 2.83Å; F148-I159 HydrophobicContact CB-CD1 4.08Å; F148-I159 HydrophobicContact CB-CG1 3.73Å
160R82.5Confident93.1Very high240 Ų240107.4 Ų107.491%0.90649%0.489SS*.PPolyproline II helixtrans-80124.4166.4-65.5-177.9178.1163.5-1.2107.7
161R67.6Low92.6Very high245 Ų245108.9 Ų108.993%0.92550%0.501SS*.  trans-86.70170-76.3-174.2170.8-177.5-4.8109.9N130N130-R161 PolarHBondContact OD1-NH2 2.88Å

Retrieved 161 of 161 residues in 120.3 ms (Link to these results)

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