G4VAQ6_SCHMA Loading...

Proteasome subunit beta

Component of the proteasome, a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity.

AlphaFold DB , UniProt , Accession G4VAQ6, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 212 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
1M72.3Confident91.6Very high242 Ų24266.6 Ų66.6100%1.19234%0.343SS*.  0127.10-177.1177.1-89.800106.9
2F91.5Very high92.1Very high173 Ų17361.1 Ų61.176%0.75932%0.315SS*.  trans-75.4131.2178.9168.6-105.8000109.9P4F2-P4 HydrophobicContact CE1-CB 3.89Å; F2-P4 HydrophobicContact CZ-CB 4.25Å
3N91.8Very high92.5Very high109 Ų10956.4 Ų56.458%0.58329%0.29SS*.  trans-107.3120.4170.9-178.3-1000108.2Y5N3-Y5 PolarHBondContact ND2-O 3.23Å; N3-Y5 PolarHBondContact O-N 3.01Å; N3-Y5 PolarHBondContact OD1-N 3.02Å
4P93.5Very high92.9Very high51 Ų5152.4 Ų52.433%0.33127%0.27SS..SBendtrans-71.9-8.1-179.229.8-35.8000114.2F2 F103F2-P4 HydrophobicContact CE1-CB 3.89Å; F2-P4 HydrophobicContact CZ-CB 4.25Å; P4-F103 HydrophobicContact CB-CE2 4.3Å; P4-F103 HydrophobicContact CB-CZ 3.97Å; P4-F103 HydrophobicContact CG-CE2 3.88Å; P4-F103 HydrophobicContact CG-CZ 4.05Å
5Y93.5Very high93.2Very high61 Ų6149.1 Ų49.124%0.23925%0.253CS..  trans-113.1143.4-177.3-59.5-68.8000112.3N3 F58 F103 P104N3-Y5 PolarHBondContact ND2-O 3.23Å; N3-Y5 PolarHBondContact O-N 3.01Å; N3-Y5 PolarHBondContact OD1-N 3.02Å; Y5-F58 HydrophobicContact CD1-CD1 4.18Å; Y5-F103 HydrophobicContact CE1-CE2 4.3Å; Y5-F103 HydrophobicContact CE2-CD2 4.31Å; Y5-F103 AromaticContact CE2-CE2 3.74Å; Y5-F103 HydrophobicContact CE2-CE2 3.74Å; Y5-F103 AromaticContact CZ-CD2 3.9Å; Y5-F103 AromaticContact CZ-CE2 3.45Å; Y5-F103 VanDerWaalsContact CZ-CE2 3.45Å; Y5-F103 WeakPolarHBondContact OH-CD2 3.38Å; Y5-F103 WeakPolarHBondContact OH-CE2 3.44Å; Y5-P104 WeakPolarHBondContact CE1-O 3.38Å; Y5-P104 PolarHBondContact OH-O 2.95Å
6S92.6Very high93.5Very high37 Ų3747.4 Ų47.426%0.25925%0.249SC..  trans-129.2156.4164.2-173.60000109.7D31 F58S6-D31 PolarHBondContact OG-OD1 2.9Å; S6-F58 WeakPolarHBondContact O-CA 3.42Å; S6-F58 WeakPolarHBondContact O-CB 2.98Å; S6-F58 WeakPolarHBondContact O-CD2 3.33Å
7S91.2Very high93.6Very high47 Ų4745.1 Ų45.133%0.32924%0.238SC..  trans-98.1117.2169.9-174.30000108.7
8N95.9Very high93.6Very high10 Ų1047.2 Ų47.25%0.05325%0.25CC..  trans-102.621.7177.3-57.3111.5000112.8L29 C30 R43 G57 F58 H59N8-L29 HydrophobicContact CB-CD1 3.66Å; N8-C30 WeakPolarHBondContact CA-O 3.49Å; N8-C30 VanDerWaalsContact CB-O 3.26Å; N8-C30 WeakPolarHBondContact CB-O 3.32Å; N8-C30 PolarHBondContact ND2-O 2.66Å; N8-C30 PolarHBondContact O-N 3.38Å; N8-R43 PolarHBondContact O-NH2 3.39Å; N8-G57 PolarHBondContact N-O 2.79Å; N8-F58 WeakPolarHBondContact OD1-CD2 3.41Å; N8-H59 HydrophobicContact CB-CB 4.01Å; N8-H59 WeakPolarHBondContact OD1-CB 3.39Å; N8-H59 PolarHBondContact OD1-N 3.36Å
9G93.7Very high93.7Very high3 Ų349.6 Ų49.63%0.03126%0.263CS..  trans56.7-148.8-179.800000113.3R43 G57 Q187G9-R43 PolarHBondContact O-NH1 3.07Å; G9-R43 PolarHBondContact O-NH2 3.32Å; G9-G57 PolarHBondContact O-N 3.14Å; G9-Q187 VanDerWaalsContact CA-OE1 3.31Å
10G94.4Very high93.9Very high0 Ų047.2 Ų47.20%025%0.25CS..  trans94.7146179.600000113D26 G139 S140G10-D26 VanDerWaalsContact CA-OD1 3.31Å; G10-D26 WeakPolarHBondContact CA-OD1 3.08Å; G10-G139 CarbonylContact O-C 3.57Å; G10-G139 WeakPolarHBondContact O-CA 3.4Å; G10-S140 PolarHBondContact O-N 2.72Å
11T96.9Very high94.1Very high0 Ų045 Ų450%024%0.238CC..EExtended strand (participates in β ladder)trans-130.3131.6-175.9-69.40000108.6S25 D26 S140 S141 L145 F178T11-S25 WeakPolarHBondContact O-CA 3.25Å; T11-S25 WeakPolarHBondContact O-CB 3.15Å; T11-D26 PolarHBondContact N-OD1 3.42Å; T11-D26 PolarHBondContact O-N 2.88Å; T11-S140 PolarHBondContact OG1-OG 2.97Å; T11-S141 VanDerWaalsContact OG1-CB 3.24Å; T11-S141 WeakPolarHBondContact OG1-CB 3.29Å; T11-S141 PolarHBondContact OG1-N 3.36Å; T11-S141 PolarHBondContact OG1-OG 3.34Å; T11-L145 HydrophobicContact CG2-CD1 4.26Å; T11-L145 HydrophobicContact CG2-CD2 3.2Å; T11-L145 HydrophobicContact CG2-CG 4.36Å; T11-F178 HydrophobicContact CG2-CE1 3.83Å; T11-F178 HydrophobicContact CG2-CZ 4.18Å
12V97.9Very high95.3Very high0 Ų033.4 Ų33.40%018%0.181CC..EExtended strand (participates in β ladder)trans-127.5138.6177.4176.20000107.8I23 A24 R43 A56 V110 A137 S138V12-I23 HydrophobicContact CG1-CD1 4.15Å; V12-I23 HydrophobicContact CG1-CG1 4.13Å; V12-A24 CarbonylContact C-O 3.6Å; V12-A24 VanDerWaalsContact CA-O 3.3Å; V12-A24 WeakPolarHBondContact CA-O 3.23Å; V12-R43 HydrophobicContact CG2-CB 4.32Å; V12-A56 HydrophobicContact CG2-CB 4.09Å; V12-V110 HydrophobicContact CG1-CB 3.98Å; V12-V110 HydrophobicContact CG1-CG2 4.14Å; V12-A137 CarbonylContact O-C 3.58Å; V12-A137 WeakPolarHBondContact O-CA 3.33Å; V12-S138 PolarHBondContact N-O 2.85Å; V12-S138 PolarHBondContact O-N 3.36Å; V12-S138 VanDerWaalsContact O-O 3.04Å
13M97.7Very high95.6Very high0 Ų025.2 Ų25.20%015%0.145CC..EExtended strand (participates in β ladder)trans-139.7158.3166.162.3179.8-80.700111.4I15 I23 A24 R136 A137 L145 L149 T174 I177 F178M13-I15 HydrophobicContact CE-CD1 4.12Å; M13-I15 HydrophobicContact CE-CG1 4.35Å; M13-I23 CarbonylContact O-C 3.52Å; M13-I23 WeakPolarHBondContact O-CA 3.25Å; M13-I23 WeakPolarHBondContact O-CG1 3.42Å; M13-A24 HydrophobicContact CG-CB 4.28Å; M13-A24 PolarHBondContact N-O 2.99Å; M13-A24 PolarHBondContact O-N 3.12Å; M13-R136 CarbonylContact C-O 3.59Å; M13-R136 WeakPolarHBondContact CA-O 3.47Å; M13-R136 WeakPolarHBondContact CB-O 3.36Å; M13-A137 HydrophobicContact CB-CB 4.21Å; M13-L145 HydrophobicContact CB-CD2 4.14Å; M13-L145 HydrophobicContact CG-CD2 4.32Å; M13-L145 HydrophobicContact SD-CD2 3.99Å; M13-L145 HydrophobicContact SD-CG 4.44Å; M13-L149 HydrophobicContact CB-CD1 4.48Å; M13-L149 HydrophobicContact CE-CD1 4.09Å; M13-L149 HydrophobicContact CE-CD2 3.39Å; M13-L149 HydrophobicContact CE-CG 4.12Å; M13-T174 HydrophobicContact CE-CG2 4.09Å; M13-T174 HydrophobicContact CG-CG2 4.42Å; M13-T174 HydrophobicContact SD-CG2 3.98Å; M13-I177 HydrophobicContact CE-CD1 4.28Å; M13-I177 HydrophobicContact SD-CG2 4.08Å; M13-F178 HydrophobicContact CG-CD2 4.46Å; M13-F178 HydrophobicContact CG-CE2 3.47Å; M13-F178 VanDerWaalsContact CG-CE2 3.47Å; M13-F178 HydrophobicContact CG-CZ 3.97Å; M13-F178 HydrophobicContact SD-CD2 3.91Å; M13-F178 HydrophobicContact SD-CE2 3.47Å; M13-F178 WeakPolarHBondContact SD-CE2 3.32Å; M13-F178 HydrophobicContact SD-CZ 4.35Å
14G98Very high95.9Very high0 Ų020 Ų200%012%0.118CC..EExtended strand (participates in β ladder)trans-143.6160.9170.700000113L22 L121 Y135 R136G14-L22 CarbonylContact C-O 3.54Å; G14-L22 WeakPolarHBondContact CA-O 3.41Å; G14-L121 VanDerWaalsContact CA-CD1 3.47Å; G14-L121 VanDerWaalsContact O-CD1 3.31Å; G14-L121 WeakPolarHBondContact O-CD1 3.43Å; G14-Y135 CarbonylContact O-C 3.49Å; G14-Y135 WeakPolarHBondContact O-CA 3.41Å; G14-R136 PolarHBondContact N-O 2.9Å; G14-R136 PolarHBondContact O-N 3.44Å
15I97.6Very high96.2Very high4 Ų417.6 Ų17.62%0.02110%0.102CC..EExtended strand (participates in β ladder)trans-137.2128.4179.1-58.9172.9000108M13 L22 L149 V153 A170M13-I15 HydrophobicContact CE-CD1 4.12Å; M13-I15 HydrophobicContact CE-CG1 4.35Å; I15-L22 HydrophobicContact CB-CB 4.47Å; I15-L22 PolarHBondContact N-O 3.27Å; I15-L22 PolarHBondContact O-N 2.85Å; I15-L149 HydrophobicContact CD1-CD2 4.08Å; I15-L149 HydrophobicContact CG1-CD2 4.2Å; I15-V153 HydrophobicContact CD1-CG2 4.08Å; I15-V153 HydrophobicContact CG2-CG1 4.18Å; I15-A170 HydrophobicContact CD1-CB 4.45Å
16A97.2Very high96.4Very high22 Ų2214.7 Ų14.718%0.1829%0.09CC..EExtended strand (participates in β ladder)trans-96.1110.917200000109.8G119 L121 G134A16-G119 WeakPolarHBondContact CB-O 3.34Å; A16-L121 HydrophobicContact CB-CB 4.07Å; A16-G134 PolarHBondContact N-O 3.44Å
17G95.5Very high96.6Very high7 Ų713 Ų137%0.0728%0.078CC..  trans-91.8-176.9174.600000113.1F20 G119G17-F20 CarbonylContact C-O 3.47Å; G17-F20 VanDerWaalsContact CA-O 3.26Å; G17-F20 WeakPolarHBondContact CA-O 3.46Å; G17-F20 PolarHBondContact N-O 2.88Å; G17-G119 WeakPolarHBondContact O-CA 3.39Å; G17-G119 PolarHBondContact O-N 2.97Å; G17-G119 VanDerWaalsContact O-N 3.14Å
18N93.8Very high96.9Very high84 Ų8410.9 Ų10.945%0.4496%0.063SC..SBendtrans-68.9-36.9-179.6-76.7-25.2000113.2R118 R164N18-R118 WeakPolarHBondContact O-CA 3.15Å; N18-R164 WeakPolarHBondContact OD1-CD 3.46Å; N18-R164 PolarHBondContact OD1-NH1 3.35Å
19D95.4Very high97Very high93 Ų9311 Ų1150%0.4976%0.064SC..SBendtrans-136.16.4-173.562.6-25.1000112.7G117D19-G117 WeakPolarHBondContact CA-O 3.41Å
20F97.3Very high97.1Very high1 Ų111.1 Ų11.10%0.0046%0.064CC..EExtended strand (participates in β ladder)trans-141.5156.1177.774.1-86000111.4G17 L22 G119 L165 K167 A170 T196 I197 T198G17-F20 CarbonylContact C-O 3.47Å; G17-F20 VanDerWaalsContact CA-O 3.26Å; G17-F20 WeakPolarHBondContact CA-O 3.46Å; G17-F20 PolarHBondContact N-O 2.88Å; F20-L22 HydrophobicContact CD2-CB 4.2Å; F20-L22 HydrophobicContact CE2-CB 4.09Å; F20-G119 VanDerWaalsContact O-CA 3.22Å; F20-G119 WeakPolarHBondContact O-CA 3.29Å; F20-L165 WeakPolarHBondContact CE1-O 3.35Å; F20-K167 HydrophobicContact CB-CG 4.39Å; F20-K167 HydrophobicContact CD1-CB 3.8Å; F20-K167 HydrophobicContact CD1-CG 4.31Å; F20-K167 HydrophobicContact CD2-CB 4.46Å; F20-K167 HydrophobicContact CD2-CG 4.23Å; F20-K167 HydrophobicContact CE1-CB 3.97Å; F20-K167 HydrophobicContact CG-CB 4.07Å; F20-K167 HydrophobicContact CG-CG 4.06Å; F20-K167 HydrophobicContact CZ-CB 4.39Å; F20-A170 HydrophobicContact CE2-CB 3.78Å; F20-A170 HydrophobicContact CZ-CB 3.66Å; F20-T196 HydrophobicContact CB-CG2 4.03Å; F20-T196 HydrophobicContact CD2-CG2 4Å; F20-T196 HydrophobicContact CG-CG2 4.36Å; F20-I197 CarbonylContact C-O 3.53Å; F20-I197 WeakPolarHBondContact CA-O 3.25Å; F20-T198 HydrophobicContact CB-CG2 3.8Å
21S97.9Very high97.1Very high0 Ų014.6 Ų14.60%08%0.082CC..EExtended strand (participates in β ladder)trans-124133.9161.666.70000109.5G113 I197S21-G113 VanDerWaalsContact CB-O 3.28Å; S21-G113 WeakPolarHBondContact CB-O 3.48Å; S21-G113 PolarHBondContact OG-N 3.01Å; S21-G113 PolarHBondContact OG-O 2.99Å; S21-G113 VanDerWaalsContact OG-O 3.12Å; S21-I197 PolarHBondContact N-O 3.03Å; S21-I197 PolarHBondContact O-N 3.32Å
22L98.1Very high96.6Very high0 Ų016 Ų160%010%0.098CC..EExtended strand (participates in β ladder)trans-111.2139179.5179.7153.6000109.3G14 I15 F20 A24 A170 V171 T174 I194 C195G14-L22 CarbonylContact C-O 3.54Å; G14-L22 WeakPolarHBondContact CA-O 3.41Å; I15-L22 HydrophobicContact CB-CB 4.47Å; I15-L22 PolarHBondContact N-O 3.27Å; I15-L22 PolarHBondContact O-N 2.85Å; F20-L22 HydrophobicContact CD2-CB 4.2Å; F20-L22 HydrophobicContact CE2-CB 4.09Å; L22-A24 HydrophobicContact CD2-CB 4.48Å; L22-A170 HydrophobicContact CD1-CB 4.22Å; L22-V171 HydrophobicContact CD1-CB 4.36Å; L22-V171 HydrophobicContact CD1-CG2 3.65Å; L22-T174 HydrophobicContact CD2-CG2 4.06Å; L22-T174 WeakPolarHBondContact CD2-OG1 3.18Å; L22-I194 HydrophobicContact CD1-CG2 3.71Å; L22-I194 HydrophobicContact CD2-CG2 4.08Å; L22-I194 HydrophobicContact CG-CG2 3.79Å; L22-C195 WeakPolarHBondContact CA-O 3.45Å
23I98.5Very high95.9Very high0 Ų020.5 Ų20.50%012%0.122CC..EExtended strand (participates in β ladder)trans-138.2141.9168.3-165.8171.8000109.7V12 M13 L44 I52 V110 V112 C195V12-I23 HydrophobicContact CG1-CD1 4.15Å; V12-I23 HydrophobicContact CG1-CG1 4.13Å; M13-I23 CarbonylContact O-C 3.52Å; M13-I23 WeakPolarHBondContact O-CA 3.25Å; M13-I23 WeakPolarHBondContact O-CG1 3.42Å; I23-L44 HydrophobicContact CD1-CD2 3.96Å; I23-L44 HydrophobicContact CG1-CD2 3.79Å; I23-L44 HydrophobicContact CG2-CD1 4.27Å; I23-L44 HydrophobicContact CG2-CD2 4.15Å; I23-I52 HydrophobicContact CD1-CG2 4.47Å; I23-I52 HydrophobicContact CG2-CB 3.97Å; I23-I52 HydrophobicContact CG2-CD1 4.47Å; I23-I52 HydrophobicContact CG2-CG2 3.58Å; I23-V110 HydrophobicContact CD1-CB 4.41Å; I23-V110 HydrophobicContact CD1-CG1 4.36Å; I23-V110 WeakPolarHBondContact CD1-O 3.47Å; I23-V112 HydrophobicContact CB-CB 4.43Å; I23-V112 HydrophobicContact CB-CG1 4.01Å; I23-V112 HydrophobicContact CB-CG2 3.56Å; I23-V112 HydrophobicContact CD1-CG1 4.25Å; I23-V112 HydrophobicContact CD1-CG2 4.12Å; I23-V112 HydrophobicContact CG1-CG1 4.4Å; I23-V112 HydrophobicContact CG1-CG2 4.4Å; I23-V112 HydrophobicContact CG2-CG2 3.54Å; I23-C195 HydrophobicContact CG2-CB 3.98Å; I23-C195 PolarHBondContact N-O 2.63Å; I23-C195 PolarHBondContact O-N 3.27Å
24A98.4Very high95.3Very high0 Ų029.5 Ų29.50%016%0.161CC..EExtended strand (participates in β ladder)trans-138.4149.6-178.400000111.2V12 M13 L22 T174 F178 V192 I193 I194V12-A24 CarbonylContact C-O 3.6Å; V12-A24 VanDerWaalsContact CA-O 3.3Å; V12-A24 WeakPolarHBondContact CA-O 3.23Å; M13-A24 HydrophobicContact CG-CB 4.28Å; M13-A24 PolarHBondContact N-O 2.99Å; M13-A24 PolarHBondContact O-N 3.12Å; L22-A24 HydrophobicContact CD2-CB 4.48Å; A24-T174 HydrophobicContact CB-CG2 3.48Å; A24-T174 VanDerWaalsContact CB-CG2 3.48Å; A24-F178 HydrophobicContact CB-CD2 4.46Å; A24-F178 HydrophobicContact CB-CE2 3.57Å; A24-F178 HydrophobicContact CB-CZ 4.11Å; A24-V192 HydrophobicContact CB-CG2 4.13Å; A24-I193 CarbonylContact C-O 3.59Å; A24-I193 WeakPolarHBondContact CA-O 3.27Å; A24-I193 WeakPolarHBondContact CB-O 3Å; A24-I194 HydrophobicContact CB-CB 4.34Å; A24-I194 HydrophobicContact CB-CG1 3.9Å; A24-I194 HydrophobicContact CB-CG2 4.39Å
25S98.3Very high95.1Very high0 Ų033.2 Ų33.20%018%0.183CC..EExtended strand (participates in β ladder)trans-142.9152.1170.278.40000111.5T11 R43 V192 I193T11-S25 WeakPolarHBondContact O-CA 3.25Å; T11-S25 WeakPolarHBondContact O-CB 3.15Å; S25-R43 PolarHBondContact OG-N 3.25Å; S25-V192 WeakPolarHBondContact O-CA 3.17Å; S25-I193 PolarHBondContact N-O 3.36Å; S25-I193 PolarHBondContact O-N 3.42Å
26D97.9Very high95Very high0 Ų035.7 Ų35.70%020%0.196CC..EExtended strand (participates in β ladder)trans-70.3170.9162.778.8-53.4000110.9G10 T11 R28 R43 F178 S191G10-D26 VanDerWaalsContact CA-OD1 3.31Å; G10-D26 WeakPolarHBondContact CA-OD1 3.08Å; T11-D26 PolarHBondContact N-OD1 3.42Å; T11-D26 PolarHBondContact O-N 2.88Å; D26-R28 PolarHBondContact OD2-N 3.35Å; D26-R43 IonicContact OD1-NE 3.74Å; D26-F178 HydrophobicContact CB-CD1 4.43Å; D26-F178 HydrophobicContact CB-CE1 4.15Å; D26-S191 CarbonylContact C-O 3.43Å; D26-S191 WeakPolarHBondContact CA-O 3.43Å
27T98.1Very high95Very high1 Ų139.3 Ų39.31%0.00621%0.212CC..  trans-117.11.6-177.6640000114R39 N40 S41 S191 I193T27-R39 CarbonylContact O-C 2.92Å; T27-R39 VanDerWaalsContact O-C 3.29Å; T27-R39 PolarHBondContact OG1-O 3.45Å; T27-N40 PolarHBondContact O-N 3.01Å; T27-S41 PolarHBondContact O-N 3.3Å; T27-S191 PolarHBondContact N-O 2.8Å; T27-S191 WeakPolarHBondContact OG1-CB 3.48Å; T27-S191 PolarHBondContact OG1-N 3.3Å; T27-S191 PolarHBondContact OG1-O 2.83Å; T27-I193 HydrophobicContact CG2-CD1 3.6Å; T27-I193 HydrophobicContact CG2-CG1 3.77Å
28R97.5Very high95.1Very high4 Ų441 Ų412%0.01522%0.223CC..  trans-77.9126.7-180-176.4173.7-71.1-171.6-1.1109.8D26 I36 R43 I186 D190 R210 D212D26-R28 PolarHBondContact OD2-N 3.35Å; R28-I36 HydrophobicContact CG-CG2 4.44Å; R28-R43 PolarHBondContact O-NH2 2.87Å; R28-I186 PolarHBondContact NH1-O 2.93Å; R28-D190 VanDerWaalsContact CB-OD2 3.27Å; R28-D190 WeakPolarHBondContact CB-OD2 3.43Å; R28-D190 WeakPolarHBondContact CG-OD2 3.08Å; R28-D190 IonicContact CZ-OD2 3.75Å; R28-D190 IonicContact NE-OD2 2.89Å; R28-D190 PolarHBondContact NE-OD2 2.96Å; R28-D190 IonicContact NH2-OD1 2.7Å; R28-D190 IonicContact NH2-OD2 3.94Å; R28-R210 PolarHBondContact NH2-O 2.78Å; R28-D212 VanDerWaalsContact CZ-OXT 3.28Å; R28-D212 PolarHBondContact NH1-OXT 3.15Å; R28-D212 PolarHBondContact NH2-OXT 2.66Å
29L97.3Very high95.2Very high13 Ų1341.5 Ų41.57%0.06822%0.218CC..EExtended strand (participates in β ladder)trans-109.7115.8171.6-176.271.3000108.8N8 L37 S38 H59N8-L29 HydrophobicContact CB-CD1 3.66Å; L29-L37 HydrophobicContact CD2-CB 4.04Å; L29-L37 HydrophobicContact CD2-CD1 4.15Å; L29-L37 HydrophobicContact CG-CB 4.16Å; L29-L37 HydrophobicContact CG-CD1 4.23Å; L29-L37 PolarHBondContact O-N 3.1Å; L29-S38 PolarHBondContact N-O 3.41Å; L29-S38 PolarHBondContact O-N 3.27Å; L29-H59 HydrophobicContact CD1-CB 3.97Å
30C95.6Very high95.3Very high4 Ų442.7 Ų42.73%0.02723%0.225CC..EExtended strand (participates in β ladder)trans-104163.6179.1-61.70000112N8 V35N8-C30 WeakPolarHBondContact CA-O 3.49Å; N8-C30 VanDerWaalsContact CB-O 3.26Å; N8-C30 WeakPolarHBondContact CB-O 3.32Å; N8-C30 PolarHBondContact ND2-O 2.66Å; N8-C30 PolarHBondContact O-N 3.38Å; C30-V35 CarbonylContact C-O 3.29Å; C30-V35 WeakPolarHBondContact CA-O 3.33Å
31D93.7Very high95.3Very high73 Ų7343.5 Ų43.539%0.3923%0.231SC..EExtended strand (participates in β ladder)trans-126.1111158.5-170.932.4000108.6S6 V35 L37S6-D31 PolarHBondContact OG-OD1 2.9Å; D31-V35 HydrophobicContact CB-CB 4.4Å; D31-V35 PolarHBondContact N-O 3.4Å; D31-V35 WeakPolarHBondContact O-CB 3.25Å; D31-L37 HydrophobicContact CB-CD1 3.93Å; D31-L37 HydrophobicContact CB-CD2 4.1Å; D31-L37 HydrophobicContact CB-CG 3.96Å
32G86.3Confident94.9Very high31 Ų3146.4 Ų46.432%0.3225%0.249SC..THydrogen-bonded Turntrans60.9-152.1-165.200000112.4
33D84.1Confident94.9Very high94 Ų9446.6 Ų46.650%0.50325%0.25SS..THydrogen-bonded Turntrans-90.7-16.4-168.6-61.9-32.3000114.3I186 Q187D33-I186 HydrophobicContact CB-CD1 4.03Å; D33-I186 WeakPolarHBondContact O-CD1 3.46Å; D33-Q187 PolarHBondContact OD1-NE2 3.03Å
34F84.3Confident94.8Very high189 Ų18947.7 Ų47.783%0.82926%0.256SS*.THydrogen-bonded Turntrans-126.9-8.9-166-55.8-67.9000115.1
35V94Very high94.8Very high77 Ų7749.3 Ų49.347%0.46726%0.263SS..EExtended strand (participates in β ladder)trans-109.3118.1-176.7-176.90000109.6C30 D31 L37C30-V35 CarbonylContact C-O 3.29Å; C30-V35 WeakPolarHBondContact CA-O 3.33Å; D31-V35 HydrophobicContact CB-CB 4.4Å; D31-V35 PolarHBondContact N-O 3.4Å; D31-V35 WeakPolarHBondContact O-CB 3.25Å; V35-L37 HydrophobicContact CG1-CD2 4.14Å
36I96.3Very high94.8Very high56 Ų5654.4 Ų54.429%0.28729%0.285SS..EExtended strand (participates in β ladder)trans-90.8111.8169.9-61.4171.1000108R28 R39R28-I36 HydrophobicContact CG-CG2 4.44Å; I36-R39 HydrophobicContact CG2-CG 3.77Å
37L96.8Very high94.7Very high99 Ų9954.5 Ų54.552%0.51829%0.286SS..EExtended strand (participates in β ladder)trans-78.1-39.1175.8-63.4-180000111.8L29 D31 V35L29-L37 HydrophobicContact CD2-CB 4.04Å; L29-L37 HydrophobicContact CD2-CD1 4.15Å; L29-L37 HydrophobicContact CG-CB 4.16Å; L29-L37 HydrophobicContact CG-CD1 4.23Å; L29-L37 PolarHBondContact O-N 3.1Å; D31-L37 HydrophobicContact CB-CD1 3.93Å; D31-L37 HydrophobicContact CB-CD2 4.1Å; D31-L37 HydrophobicContact CB-CG 3.96Å; V35-L37 HydrophobicContact CG1-CD2 4.14Å
38S97.1Very high94.3Very high42 Ų4256 Ų5629%0.29430%0.301SS..EExtended strand (participates in β ladder)trans-153.4145.1176.9-1790000110.3L29 N40L29-S38 PolarHBondContact N-O 3.41Å; L29-S38 PolarHBondContact O-N 3.27Å; S38-N40 PolarHBondContact OG-N 3.38Å; S38-N40 VanDerWaalsContact OG-N 3.14Å; S38-N40 PolarHBondContact OG-O 2.97Å
39R97.3Very high94Very high94 Ų9459.6 Ų59.636%0.35533%0.325SS..SBendtrans-95.6-7.4173.5-63.2-179.3176.3-86.85.4112.5T27 I36 D190 R211T27-R39 CarbonylContact O-C 2.92Å; T27-R39 VanDerWaalsContact O-C 3.29Å; T27-R39 PolarHBondContact OG1-O 3.45Å; I36-R39 HydrophobicContact CG2-CG 3.77Å; R39-D190 HydrophobicContact CB-CB 4.04Å; R39-D190 VanDerWaalsContact CB-CG 3.47Å; R39-D190 WeakPolarHBondContact CD-OD1 3.33Å; R39-D190 WeakPolarHBondContact CG-OD1 3.34Å; R39-D190 WeakPolarHBondContact CG-OD2 3.27Å; R39-D190 IonicContact CZ-OD1 3.67Å; R39-D190 IonicContact NE-OD1 3.93Å; R39-D190 IonicContact NH1-OD1 2.65Å; R39-D190 PolarHBondContact NH1-OD1 3.39Å; R39-D190 IonicContact NH1-OD2 3.82Å; R39-D190 WeakPolarHBondContact O-CB 3.25Å; R39-R211 PolarHBondContact NH1-O 2.65Å; R39-R211 PolarHBondContact NH2-O 3.14Å; R39-R211 VanDerWaalsContact NH2-O 3.15Å
40N96.9Very high93.8Very high119 Ų11960.7 Ų60.764%0.63634%0.339SS*.  trans-134.371.7-177.8-172.520.8000110.1T27 S38T27-N40 PolarHBondContact O-N 3.01Å; S38-N40 PolarHBondContact OG-N 3.38Å; S38-N40 VanDerWaalsContact OG-N 3.14Å; S38-N40 PolarHBondContact OG-O 2.97Å
41S96.3Very high93.9Very high18 Ų1860.7 Ų60.713%0.12634%0.339CS..  trans-123.786.5174.3-164.80000109.5T27T27-S41 PolarHBondContact O-N 3.3Å
42P91Very high94.1Very high61 Ų6157.4 Ų57.440%0.39632%0.321SS..  trans-57.9141176.8-23.934.1000111.8I193P42-I193 HydrophobicContact CB-CD1 3.7Å; P42-I193 HydrophobicContact CG-CD1 3.65Å
43R96.4Very high94.7Very high4 Ų455.9 Ų55.92%0.01531%0.306CS..  trans-109.910.6-178.2-56175.8179.3-91.17.6112.8N8 G9 V12 S25 D26 R28 F45 G54 C55N8-R43 PolarHBondContact O-NH2 3.39Å; G9-R43 PolarHBondContact O-NH1 3.07Å; G9-R43 PolarHBondContact O-NH2 3.32Å; V12-R43 HydrophobicContact CG2-CB 4.32Å; S25-R43 PolarHBondContact OG-N 3.25Å; D26-R43 IonicContact OD1-NE 3.74Å; R28-R43 PolarHBondContact O-NH2 2.87Å; R43-F45 WeakPolarHBondContact O-CD2 3.14Å; R43-F45 WeakPolarHBondContact O-CE2 3.43Å; R43-G54 CarbonylContact O-C 3.53Å; R43-G54 VanDerWaalsContact O-CA 3.3Å; R43-G54 WeakPolarHBondContact O-CA 3.43Å; R43-C55 PolarHBondContact O-N 2.97Å
44L98.1Very high95.4Very high23 Ų2351.4 Ų51.412%0.1228%0.282CS..EExtended strand (participates in β ladder)trans-105.7120.5-178.5-54.4-177.4000109.9I23 I52 L53 I193 C195I23-L44 HydrophobicContact CD1-CD2 3.96Å; I23-L44 HydrophobicContact CG1-CD2 3.79Å; I23-L44 HydrophobicContact CG2-CD1 4.27Å; I23-L44 HydrophobicContact CG2-CD2 4.15Å; L44-I52 HydrophobicContact CB-CG2 4.01Å; L44-L53 CarbonylContact C-O 3.53Å; L44-L53 WeakPolarHBondContact CA-O 3.5Å; L44-I193 HydrophobicContact CD1-CB 4.42Å; L44-I193 HydrophobicContact CD1-CG2 4.05Å; L44-C195 HydrophobicContact CD1-CB 4.21Å
45F98Very high96Very high33 Ų3342.4 Ų42.415%0.14524%0.243CC..EExtended strand (participates in β ladder)trans-117.9122.3-174.2-57.8-88.1000110.2R43 L47 I52 L53 C55 V62 T66R43-F45 WeakPolarHBondContact O-CD2 3.14Å; R43-F45 WeakPolarHBondContact O-CE2 3.43Å; F45-L47 PolarHBondContact O-N 3.08Å; F45-I52 WeakPolarHBondContact O-CA 3.32Å; F45-L53 PolarHBondContact N-O 3.34Å; F45-L53 PolarHBondContact O-N 2.7Å; F45-C55 HydrophobicContact CD2-CB 4.21Å; F45-C55 HydrophobicContact CE2-CB 4.04Å; F45-V62 HydrophobicContact CE2-CG1 3.61Å; F45-V62 HydrophobicContact CZ-CG1 3.63Å; F45-T66 HydrophobicContact CB-CG2 4.07Å; F45-T66 HydrophobicContact CD1-CG2 3.72Å; F45-T66 HydrophobicContact CD2-CG2 3.46Å; F45-T66 VanDerWaalsContact CD2-CG2 3.46Å; F45-T66 HydrophobicContact CE1-CG2 3.98Å; F45-T66 HydrophobicContact CE2-CG2 3.74Å; F45-T66 HydrophobicContact CG-CG2 3.45Å; F45-T66 VanDerWaalsContact CG-CG2 3.45Å; F45-T66 HydrophobicContact CZ-CG2 4Å
46K97.2Very high96.1Very high108 Ų10838.8 Ų38.847%0.4722%0.221SC..EExtended strand (participates in β ladder)trans-83107.6-178.1-60175.9-170.81790109.2G48 I52 L202 E204K46-G48 PolarHBondContact O-N 3.39Å; K46-I52 HydrophobicContact CG-CD1 4.46Å; K46-I52 HydrophobicContact CG-CG1 4.22Å; K46-L202 HydrophobicContact CD-CD2 3.82Å; K46-L202 VanDerWaalsContact CE-CD2 3.48Å; K46-E204 IonicContact NZ-OE2 3.91Å; K46-E204 PolarHBondContact NZ-OE2 2.97Å
47L96.3Very high96.1Very high2 Ų236.6 Ų36.61%0.0121%0.212CC..  trans-102.762.9-174.3-65.6-176.6000111.5F45 N51 L53 L69 E70 V73 L89F45-L47 PolarHBondContact O-N 3.08Å; L47-N51 HydrophobicContact CB-CB 4.5Å; L47-N51 PolarHBondContact N-O 3.48Å; L47-N51 PolarHBondContact O-ND2 2.89Å; L47-L53 HydrophobicContact CD1-CB 3.71Å; L47-L53 HydrophobicContact CD1-CD2 3.87Å; L47-L53 HydrophobicContact CD1-CG 4.41Å; L47-L53 HydrophobicContact CG-CB 4.28Å; L47-L69 HydrophobicContact CD1-CB 3.97Å; L47-L69 HydrophobicContact CD1-CD1 3.95Å; L47-L69 HydrophobicContact CD2-CB 4.19Å; L47-E70 HydrophobicContact CD2-CB 4.49Å; L47-E70 HydrophobicContact CD2-CG 3.59Å; L47-V73 HydrophobicContact CB-CG2 4.36Å; L47-L89 HydrophobicContact CB-CD2 3.74Å; L47-L89 HydrophobicContact CD1-CD1 4.33Å; L47-L89 HydrophobicContact CD1-CD2 4.09Å
48G90.5Very high96Very high33 Ų3334.1 Ų34.134%0.3420%0.197SC..SBendtrans85178.1-172.900000113.2K46 G50 N51K46-G48 PolarHBondContact O-N 3.39Å; G48-G50 PolarHBondContact O-N 3.09Å; G48-N51 PolarHBondContact O-N 3.35Å
49P91.6Very high96Very high78 Ų7834.3 Ų34.351%0.50619%0.193SC..THydrogen-bonded Turntrans-63.4127.1-175.6-2436.3000112N51P49-N51 VanDerWaalsContact C-N 3.33Å; P49-N51 PolarHBondContact O-N 3.42Å
50G93Very high96Very high36 Ų3631.1 Ų31.137%0.37119%0.19SC..THydrogen-bonded Turntrans77.110.1174.600000115.8G48 G113G48-G50 PolarHBondContact O-N 3.09Å; G50-G113 WeakPolarHBondContact O-CA 3.43Å
51N97.1Very high96Very high4 Ų426.2 Ų26.22%0.02116%0.164CC..EExtended strand (participates in β ladder)trans-125.3128.6177.9-56.8-52.2000111L47 G48 P49 I84 T86 L89 V112L47-N51 HydrophobicContact CB-CB 4.5Å; L47-N51 PolarHBondContact N-O 3.48Å; L47-N51 PolarHBondContact O-ND2 2.89Å; G48-N51 PolarHBondContact O-N 3.35Å; P49-N51 VanDerWaalsContact C-N 3.33Å; P49-N51 PolarHBondContact O-N 3.42Å; N51-I84 PolarHBondContact ND2-O 3.33Å; N51-I84 VanDerWaalsContact ND2-O 3.12Å; N51-T86 VanDerWaalsContact OD1-CA 3.25Å; N51-T86 WeakPolarHBondContact OD1-CA 3.34Å; N51-T86 WeakPolarHBondContact OD1-CB 3.36Å; N51-T86 PolarHBondContact OD1-N 2.86Å; N51-T86 PolarHBondContact OD1-OG1 3.35Å; N51-L89 HydrophobicContact CB-CD2 3.74Å; N51-V112 WeakPolarHBondContact CA-O 3.22Å
52I98.4Very high96Very high4 Ų425.4 Ų25.42%0.02116%0.158CC..EExtended strand (participates in β ladder)trans-130.3128.3173.7-60177.8000109.7I23 L44 F45 K46 V112 C195 I197 L202I23-I52 HydrophobicContact CD1-CG2 4.47Å; I23-I52 HydrophobicContact CG2-CB 3.97Å; I23-I52 HydrophobicContact CG2-CD1 4.47Å; I23-I52 HydrophobicContact CG2-CG2 3.58Å; L44-I52 HydrophobicContact CB-CG2 4.01Å; F45-I52 WeakPolarHBondContact O-CA 3.32Å; K46-I52 HydrophobicContact CG-CD1 4.46Å; K46-I52 HydrophobicContact CG-CG1 4.22Å; I52-V112 HydrophobicContact CB-CG2 4.06Å; I52-V112 PolarHBondContact N-O 3.48Å; I52-V112 PolarHBondContact O-N 3.06Å; I52-C195 HydrophobicContact CD1-CB 3.65Å; I52-I197 HydrophobicContact CB-CD1 4.23Å; I52-I197 HydrophobicContact CD1-CD1 3.95Å; I52-I197 HydrophobicContact CD1-CG1 4.01Å; I52-I197 HydrophobicContact CG1-CD1 3.83Å; I52-I197 HydrophobicContact CG1-CG1 4.43Å; I52-L202 HydrophobicContact CD1-CD1 3.48Å; I52-L202 VanDerWaalsContact CD1-CD1 3.48Å; I52-L202 HydrophobicContact CD1-CD2 4.19Å
53L98.5Very high96.3Very high0 Ų025.7 Ų25.70%016%0.156CC..EExtended strand (participates in β ladder)trans-102.4122.2173.6178.869.2000109.4L44 F45 L47 C55 T66 L69 L93 N109 L111L44-L53 CarbonylContact C-O 3.53Å; L44-L53 WeakPolarHBondContact CA-O 3.5Å; F45-L53 PolarHBondContact N-O 3.34Å; F45-L53 PolarHBondContact O-N 2.7Å; L47-L53 HydrophobicContact CD1-CB 3.71Å; L47-L53 HydrophobicContact CD1-CD2 3.87Å; L47-L53 HydrophobicContact CD1-CG 4.41Å; L47-L53 HydrophobicContact CG-CB 4.28Å; L53-C55 HydrophobicContact CD2-CB 4.5Å; L53-C55 HydrophobicContact CG-CB 4.42Å; L53-T66 HydrophobicContact CD2-CG2 4.38Å; L53-L69 HydrophobicContact CD2-CD1 3.58Å; L53-L93 HydrophobicContact CD1-CD2 3.69Å; L53-N109 HydrophobicContact CD1-CB 4Å; L53-L111 HydrophobicContact CB-CD1 4.36Å; L53-L111 HydrophobicContact CD1-CB 4.23Å
54G98.4Very high96.4Very high0 Ų028.5 Ų28.50%017%0.174CC..EExtended strand (participates in β ladder)trans-93126.5164.800000109.7R43 N109 V110R43-G54 CarbonylContact O-C 3.53Å; R43-G54 VanDerWaalsContact O-CA 3.3Å; R43-G54 WeakPolarHBondContact O-CA 3.43Å; G54-N109 WeakPolarHBondContact O-CA 3.48Å; G54-V110 PolarHBondContact N-O 2.92Å; G54-V110 PolarHBondContact O-N 2.9Å
55C97.5Very high96.4Very high0 Ų027.4 Ų27.40%017%0.168CC..EExtended strand (participates in β ladder)trans-135.9116.8-173.5-169.10000111.2R43 F45 L53 V62 S108 N109R43-C55 PolarHBondContact O-N 2.97Å; F45-C55 HydrophobicContact CD2-CB 4.21Å; F45-C55 HydrophobicContact CE2-CB 4.04Å; L53-C55 HydrophobicContact CD2-CB 4.5Å; L53-C55 HydrophobicContact CG-CB 4.42Å; C55-V62 HydrophobicContact CB-CG1 3.91Å; C55-V62 HydrophobicContact CB-CG2 4.5Å; C55-S108 WeakPolarHBondContact CA-O 3.39Å; C55-N109 PolarHBondContact SG-OD1 2.83Å
56A96.2Very high96.3Very high0 Ų026 Ų260%016%0.162CC..EExtended strand (participates in β ladder)trans-121.1169.4178.200000111.4V12 V107 S108V12-A56 HydrophobicContact CG2-CB 4.09Å; A56-V107 CarbonylContact O-C 3.56Å; A56-V107 VanDerWaalsContact O-CA 3.29Å; A56-V107 WeakPolarHBondContact O-CA 3.39Å; A56-S108 PolarHBondContact N-O 2.91Å; A56-S108 PolarHBondContact O-N 2.79Å
57G94.9Very high96.4Very high11 Ų1127.2 Ų27.211%0.11317%0.168CC..EExtended strand (participates in β ladder)trans115.1-138.3-176.700000112.8N8 G9 H59N8-G57 PolarHBondContact N-O 2.79Å; G9-G57 PolarHBondContact O-N 3.14Å; G57-H59 PolarHBondContact O-N 2.91Å
58F95.7Very high96.4Very high46 Ų4630.7 Ų30.720%0.20219%0.186CC..  trans-71.4114.5178.3177.8-140.8000110.9Y5 S6 N8 G60 D61 V62 Y106Y5-F58 HydrophobicContact CD1-CD1 4.18Å; S6-F58 WeakPolarHBondContact O-CA 3.42Å; S6-F58 WeakPolarHBondContact O-CB 2.98Å; S6-F58 WeakPolarHBondContact O-CD2 3.33Å; N8-F58 WeakPolarHBondContact OD1-CD2 3.41Å; F58-G60 VanDerWaalsContact C-N 3.27Å; F58-G60 PolarHBondContact O-N 3.12Å; F58-D61 HydrophobicContact CB-CB 4.3Å; F58-D61 HydrophobicContact CD1-CB 3.8Å; F58-D61 VanDerWaalsContact CD1-CG 3.44Å; F58-D61 WeakPolarHBondContact CD1-OD2 3.36Å; F58-D61 HydrophobicContact CG-CB 4.42Å; F58-D61 PolarHBondContact O-N 2.93Å; F58-V62 WeakPolarHBondContact O-CG2 3.42Å; F58-V62 PolarHBondContact O-N 3.06Å; F58-Y106 HydrophobicContact CB-CD1 3.95Å; F58-Y106 PolarHBondContact N-O 2.83Å
59H96.8Very high96.8Very high46 Ų4629.1 Ų29.121%0.21317%0.169CC..Hα-helixtrans-60.9-34.3-171.7-168.868.6000113.2N8 L29 G57 D61 V62 L63N8-H59 HydrophobicContact CB-CB 4.01Å; N8-H59 WeakPolarHBondContact OD1-CB 3.39Å; N8-H59 PolarHBondContact OD1-N 3.36Å; L29-H59 HydrophobicContact CD1-CB 3.97Å; G57-H59 PolarHBondContact O-N 2.91Å; H59-D61 VanDerWaalsContact C-N 3.35Å; H59-D61 PolarHBondContact O-N 3.19Å; H59-V62 PolarHBondContact O-N 2.98Å; H59-L63 WeakPolarHBondContact O-CG 3.44Å; H59-L63 PolarHBondContact O-N 3.21Å
60G96.7Very high97Very high28 Ų2828.7 Ų28.729%0.28916%0.161SC..Hα-helixtrans-61.1-42.2175.200000112.9F58 T64F58-G60 VanDerWaalsContact C-N 3.27Å; F58-G60 PolarHBondContact O-N 3.12Å; G60-T64 WeakPolarHBondContact O-CB 3.29Å; G60-T64 PolarHBondContact O-N 3.15Å; G60-T64 VanDerWaalsContact O-N 3.12Å; G60-T64 PolarHBondContact O-OG1 3.17Å
61D97Very high97.3Very high15 Ų1531.4 Ų31.48%0.0817%0.167CC..Hα-helixtrans-71.4-39.3175.2-81-14.8000111.9F58 H59 L63 T64 L65 F105 Y106 V107F58-D61 HydrophobicContact CB-CB 4.3Å; F58-D61 HydrophobicContact CD1-CB 3.8Å; F58-D61 VanDerWaalsContact CD1-CG 3.44Å; F58-D61 WeakPolarHBondContact CD1-OD2 3.36Å; F58-D61 HydrophobicContact CG-CB 4.42Å; F58-D61 PolarHBondContact O-N 2.93Å; H59-D61 VanDerWaalsContact C-N 3.35Å; H59-D61 PolarHBondContact O-N 3.19Å; D61-L63 PolarHBondContact O-N 3.14Å; D61-T64 PolarHBondContact O-N 3.48Å; D61-L65 VanDerWaalsContact O-CB 3.25Å; D61-L65 WeakPolarHBondContact O-CB 3.28Å; D61-L65 PolarHBondContact O-N 2.88Å; D61-F105 HydrophobicContact CB-CB 4.24Å; D61-F105 HydrophobicContact CB-CD1 3.76Å; D61-F105 HydrophobicContact CB-CG 4.5Å; D61-F105 WeakPolarHBondContact OD2-CA 3.33Å; D61-Y106 PolarHBondContact OD2-N 3Å; D61-V107 HydrophobicContact CB-CG1 3.76Å
62V97.3Very high97.3Very high2 Ų235 Ų351%0.01218%0.182CC..Hα-helixtrans-54.3-53173.8173.70000110.4F45 C55 F58 H59 T64 L65 T66 V107F45-V62 HydrophobicContact CE2-CG1 3.61Å; F45-V62 HydrophobicContact CZ-CG1 3.63Å; C55-V62 HydrophobicContact CB-CG1 3.91Å; C55-V62 HydrophobicContact CB-CG2 4.5Å; F58-V62 WeakPolarHBondContact O-CG2 3.42Å; F58-V62 PolarHBondContact O-N 3.06Å; H59-V62 PolarHBondContact O-N 2.98Å; V62-T64 VanDerWaalsContact C-N 3.32Å; V62-T64 PolarHBondContact O-N 3.25Å; V62-L65 PolarHBondContact O-N 3.14Å; V62-T66 HydrophobicContact CG1-CG2 4.38Å; V62-T66 WeakPolarHBondContact O-CB 3.5Å; V62-T66 WeakPolarHBondContact O-CG2 3.32Å; V62-T66 PolarHBondContact O-N 3.44Å; V62-T66 PolarHBondContact O-OG1 3.15Å; V62-V107 HydrophobicContact CG2-CG1 3.88Å
63L97.3Very high97.2Very high66 Ų6635.6 Ų35.635%0.34619%0.186SC..Hα-helixtrans-63.7-36.5-179.6-68.3179.1000112.8H59 D61 T66 K67H59-L63 WeakPolarHBondContact O-CG 3.44Å; H59-L63 PolarHBondContact O-N 3.21Å; D61-L63 PolarHBondContact O-N 3.14Å; L63-T66 PolarHBondContact O-OG1 3.08Å; L63-K67 WeakPolarHBondContact O-CB 3.32Å; L63-K67 WeakPolarHBondContact O-CD 3.3Å; L63-K67 VanDerWaalsContact O-CG 3.23Å; L63-K67 WeakPolarHBondContact O-CG 3.14Å; L63-K67 PolarHBondContact O-N 2.96Å
64T97.5Very high97.2Very high64 Ų6440.8 Ų40.839%0.39321%0.209SC..Hα-helixtrans-70.7-47.5179.6-59.20000110.7G60 D61 V62 L68 F105G60-T64 WeakPolarHBondContact O-CB 3.29Å; G60-T64 PolarHBondContact O-N 3.15Å; G60-T64 VanDerWaalsContact O-N 3.12Å; G60-T64 PolarHBondContact O-OG1 3.17Å; D61-T64 PolarHBondContact O-N 3.48Å; V62-T64 VanDerWaalsContact C-N 3.32Å; V62-T64 PolarHBondContact O-N 3.25Å; T64-L68 HydrophobicContact CG2-CD1 4.1Å; T64-L68 VanDerWaalsContact O-CG 3.29Å; T64-L68 WeakPolarHBondContact O-CG 3.11Å; T64-L68 PolarHBondContact O-N 3.04Å; T64-F105 HydrophobicContact CG2-CE1 3.92Å; T64-F105 HydrophobicContact CG2-CZ 4.32Å
65L97.7Very high97.1Very high0 Ų044.3 Ų44.30%023%0.23CC..Hα-helixtrans-62.1-47.3179.717761.5000111.3D61 V62 K67 L68 L69 L93 T96 L97 F105 V107D61-L65 VanDerWaalsContact O-CB 3.25Å; D61-L65 WeakPolarHBondContact O-CB 3.28Å; D61-L65 PolarHBondContact O-N 2.88Å; V62-L65 PolarHBondContact O-N 3.14Å; L65-K67 PolarHBondContact O-N 3.12Å; L65-L68 PolarHBondContact O-N 3.4Å; L65-L69 HydrophobicContact CD1-CD1 3.99Å; L65-L69 HydrophobicContact CD1-CG 4.11Å; L65-L69 HydrophobicContact CG-CD1 3.9Å; L65-L69 HydrophobicContact CG-CG 4.44Å; L65-L69 VanDerWaalsContact O-CG 3.29Å; L65-L69 WeakPolarHBondContact O-CG 3.45Å; L65-L69 PolarHBondContact O-N 3.42Å; L65-L93 HydrophobicContact CD1-CD1 4.14Å; L65-L93 HydrophobicContact CD2-CD1 4.23Å; L65-T96 HydrophobicContact CD1-CG2 3.8Å; L65-L97 HydrophobicContact CD1-CD2 4.34Å; L65-L97 HydrophobicContact CD2-CD2 3.85Å; L65-F105 HydrophobicContact CD1-CD2 4.27Å; L65-F105 HydrophobicContact CD1-CE2 4.13Å; L65-V107 HydrophobicContact CD2-CG2 3.85Å
66T97.4Very high97.2Very high4 Ų446.6 Ų46.63%0.02524%0.24CC..Hα-helixtrans-63.6-43.1-178.455.20000111.6F45 L53 V62 L63 L68 L69 E70F45-T66 HydrophobicContact CB-CG2 4.07Å; F45-T66 HydrophobicContact CD1-CG2 3.72Å; F45-T66 HydrophobicContact CD2-CG2 3.46Å; F45-T66 VanDerWaalsContact CD2-CG2 3.46Å; F45-T66 HydrophobicContact CE1-CG2 3.98Å; F45-T66 HydrophobicContact CE2-CG2 3.74Å; F45-T66 HydrophobicContact CG-CG2 3.45Å; F45-T66 VanDerWaalsContact CG-CG2 3.45Å; F45-T66 HydrophobicContact CZ-CG2 4Å; L53-T66 HydrophobicContact CD2-CG2 4.38Å; V62-T66 HydrophobicContact CG1-CG2 4.38Å; V62-T66 WeakPolarHBondContact O-CB 3.5Å; V62-T66 WeakPolarHBondContact O-CG2 3.32Å; V62-T66 PolarHBondContact O-N 3.44Å; V62-T66 PolarHBondContact O-OG1 3.15Å; L63-T66 PolarHBondContact O-OG1 3.08Å; T66-L68 PolarHBondContact O-N 3Å; T66-L69 PolarHBondContact O-N 2.94Å; T66-E70 WeakPolarHBondContact O-CB 3.21Å; T66-E70 WeakPolarHBondContact O-CG 3.24Å; T66-E70 PolarHBondContact O-N 2.75Å
67K97.7Very high97.2Very high133 Ų13353.8 Ų53.858%0.57827%0.267SS*.Hα-helixtrans-60.1-42.3173.2-74.8176.4-178.7178.90112.9L63 L65 N71L63-K67 WeakPolarHBondContact O-CB 3.32Å; L63-K67 WeakPolarHBondContact O-CD 3.3Å; L63-K67 VanDerWaalsContact O-CG 3.23Å; L63-K67 WeakPolarHBondContact O-CG 3.14Å; L63-K67 PolarHBondContact O-N 2.96Å; L65-K67 PolarHBondContact O-N 3.12Å; K67-N71 PolarHBondContact O-N 3.16Å; K67-N71 VanDerWaalsContact O-N 3.1Å
68L97.4Very high97.3Very high74 Ų7462.4 Ų62.439%0.38730%0.298SS..Hα-helixtrans-62.9-43.6176.6-74.6170.9000111.5T64 L65 T66 N71 K72 F105T64-L68 HydrophobicContact CG2-CD1 4.1Å; T64-L68 VanDerWaalsContact O-CG 3.29Å; T64-L68 WeakPolarHBondContact O-CG 3.11Å; T64-L68 PolarHBondContact O-N 3.04Å; L65-L68 PolarHBondContact O-N 3.4Å; T66-L68 PolarHBondContact O-N 3Å; L68-N71 PolarHBondContact O-N 2.77Å; L68-K72 VanDerWaalsContact O-CG 3.31Å; L68-K72 WeakPolarHBondContact O-CG 3.36Å; L68-K72 PolarHBondContact O-N 2.66Å; L68-F105 HydrophobicContact CD1-CZ 3.93Å
69L98Very high97.4Very high0 Ų065.8 Ų65.80%032%0.318CS..Hα-helixtrans-67.1-45.2178.1-67.1168.4000111.6L47 L53 L65 T66 N71 K72 V73 L93 T96L47-L69 HydrophobicContact CD1-CB 3.97Å; L47-L69 HydrophobicContact CD1-CD1 3.95Å; L47-L69 HydrophobicContact CD2-CB 4.19Å; L53-L69 HydrophobicContact CD2-CD1 3.58Å; L65-L69 HydrophobicContact CD1-CD1 3.99Å; L65-L69 HydrophobicContact CD1-CG 4.11Å; L65-L69 HydrophobicContact CG-CD1 3.9Å; L65-L69 HydrophobicContact CG-CG 4.44Å; L65-L69 VanDerWaalsContact O-CG 3.29Å; L65-L69 WeakPolarHBondContact O-CG 3.45Å; L65-L69 PolarHBondContact O-N 3.42Å; T66-L69 PolarHBondContact O-N 2.94Å; L69-N71 VanDerWaalsContact C-N 3.27Å; L69-N71 PolarHBondContact O-N 2.79Å; L69-K72 PolarHBondContact O-N 3.47Å; L69-K72 VanDerWaalsContact O-N 3.13Å; L69-V73 WeakPolarHBondContact O-CB 3.4Å; L69-V73 WeakPolarHBondContact O-CG2 3.36Å; L69-V73 PolarHBondContact O-N 3.24Å; L69-L93 HydrophobicContact CD1-CD1 3.76Å; L69-L93 HydrophobicContact CD2-CB 4.43Å; L69-L93 HydrophobicContact CD2-CD1 4.11Å; L69-L93 HydrophobicContact CG-CD1 4.5Å; L69-T96 HydrophobicContact CD2-CG2 4.42Å
70E97.5Very high97.4Very high69 Ų6968.8 Ų68.832%0.32233%0.332SS..Hα-helixtrans-54.6-44.4175.2-77.6-179.1-176.800111.7L47 T66 V73 K74L47-E70 HydrophobicContact CD2-CB 4.49Å; L47-E70 HydrophobicContact CD2-CG 3.59Å; T66-E70 WeakPolarHBondContact O-CB 3.21Å; T66-E70 WeakPolarHBondContact O-CG 3.24Å; T66-E70 PolarHBondContact O-N 2.75Å; E70-V73 PolarHBondContact O-N 2.83Å; E70-K74 VanDerWaalsContact O-CG 3.29Å; E70-K74 WeakPolarHBondContact O-CG 3.26Å; E70-K74 PolarHBondContact O-N 2.61Å
71N97.7Very high97.4Very high93 Ų9370.9 Ų70.950%0.49735%0.353SS..Hα-helixtrans-64.1-47.2176-74.7-16.7000111.5K67 L68 L69 V73 K74 T75K67-N71 PolarHBondContact O-N 3.16Å; K67-N71 VanDerWaalsContact O-N 3.1Å; L68-N71 PolarHBondContact O-N 2.77Å; L69-N71 VanDerWaalsContact C-N 3.27Å; L69-N71 PolarHBondContact O-N 2.79Å; N71-V73 VanDerWaalsContact C-N 3.31Å; N71-V73 PolarHBondContact O-N 2.82Å; N71-K74 PolarHBondContact O-N 2.95Å; N71-T75 PolarHBondContact O-N 3.45Å; N71-T75 PolarHBondContact O-OG1 3.12Å; N71-T75 VanDerWaalsContact O-OG1 3.1Å
72K97.5Very high97.3Very high81 Ų8176.4 Ų76.435%0.35238%0.376SS..Hα-helixtrans-61.6-37.9177.4-71.3169.4172.7-65.80112.5L68 L69 T75 F76 L92L68-K72 VanDerWaalsContact O-CG 3.31Å; L68-K72 WeakPolarHBondContact O-CG 3.36Å; L68-K72 PolarHBondContact O-N 2.66Å; L69-K72 PolarHBondContact O-N 3.47Å; L69-K72 VanDerWaalsContact O-N 3.13Å; K72-T75 PolarHBondContact O-N 2.8Å; K72-F76 WeakPolarHBondContact O-CB 3.31Å; K72-F76 PolarHBondContact O-N 2.96Å; K72-L92 HydrophobicContact CB-CD1 4.43Å; K72-L92 HydrophobicContact CB-CD2 3.79Å; K72-L92 HydrophobicContact CD-CD1 3.94Å; K72-L92 HydrophobicContact CD-CD2 4.43Å; K72-L92 HydrophobicContact CD-CG 4.3Å
73V97.7Very high97.3Very high15 Ų1580 Ų809%0.09140%0.395CS..Hα-helixtrans-65.2-43.4175.51710000110.8L47 L69 E70 N71 F76 R77 I84 L89L47-V73 HydrophobicContact CB-CG2 4.36Å; L69-V73 WeakPolarHBondContact O-CB 3.4Å; L69-V73 WeakPolarHBondContact O-CG2 3.36Å; L69-V73 PolarHBondContact O-N 3.24Å; E70-V73 PolarHBondContact O-N 2.83Å; N71-V73 VanDerWaalsContact C-N 3.31Å; N71-V73 PolarHBondContact O-N 2.82Å; V73-F76 PolarHBondContact O-N 2.9Å; V73-R77 PolarHBondContact O-N 3.1Å; V73-R77 VanDerWaalsContact O-N 3.1Å; V73-I84 HydrophobicContact CG1-CG2 3.88Å; V73-I84 HydrophobicContact CG2-CG2 4.17Å; V73-L89 HydrophobicContact CG2-CD1 3.83Å
74K97.1Very high97.3Very high110 Ų11077.3 Ų77.348%0.47838%0.381SS..Hα-helixtrans-62.3-48.9174.6-73170.1-173.9169.50111.1E70 N71 F76 R77 Y78E70-K74 VanDerWaalsContact O-CG 3.29Å; E70-K74 WeakPolarHBondContact O-CG 3.26Å; E70-K74 PolarHBondContact O-N 2.61Å; N71-K74 PolarHBondContact O-N 2.95Å; K74-F76 PolarHBondContact O-N 3.41Å; K74-R77 WeakPolarHBondContact O-CB 3.44Å; K74-R77 PolarHBondContact O-N 3.28Å; K74-R77 VanDerWaalsContact O-N 3.14Å; K74-Y78 HydrophobicContact CB-CE2 4.19Å; K74-Y78 WeakPolarHBondContact O-CD2 3.15Å; K74-Y78 PolarHBondContact O-N 3.17Å
75T97.5Very high97.2Very high73 Ų7377.1 Ų77.145%0.44838%0.382SS..Hα-helixtrans-56.7-47.3175.6-61.10000111.4N71 K72 R77 Y78 D79N71-T75 PolarHBondContact O-N 3.45Å; N71-T75 PolarHBondContact O-OG1 3.12Å; N71-T75 VanDerWaalsContact O-OG1 3.1Å; K72-T75 PolarHBondContact O-N 2.8Å; T75-R77 VanDerWaalsContact C-N 3.27Å; T75-R77 PolarHBondContact O-N 3.46Å; T75-Y78 PolarHBondContact O-N 2.81Å; T75-D79 VanDerWaalsContact CG2-OD2 3.3Å; T75-D79 WeakPolarHBondContact CG2-OD2 3.22Å; T75-D79 VanDerWaalsContact O-CG 3.27Å; T75-D79 PolarHBondContact O-N 3.28Å
76F97.8Very high97.2Very high48 Ų4877.3 Ų77.321%0.21138%0.384CS..Hα-helixtrans-54.8-43.8176.2-178.4-85.9000112.1K72 V73 K74 D79 H80 K82 I84K72-F76 WeakPolarHBondContact O-CB 3.31Å; K72-F76 PolarHBondContact O-N 2.96Å; V73-F76 PolarHBondContact O-N 2.9Å; K74-F76 PolarHBondContact O-N 3.41Å; F76-D79 PolarHBondContact O-N 2.92Å; F76-H80 AromaticContact CD2-CE1 3.85Å; F76-H80 AromaticContact CD2-ND1 3.66Å; F76-H80 HydrophobicContact CE1-CB 4.43Å; F76-H80 AromaticContact CE2-CE1 3.9Å; F76-H80 AromaticContact CE2-ND1 3.78Å; F76-H80 AromaticContact CG-ND1 3.97Å; F76-H80 WeakPolarHBondContact O-CB 3.15Å; F76-H80 PolarHBondContact O-N 3.1Å; F76-H80 PolarHBondContact O-ND1 3Å; F76-K82 HydrophobicContact CE1-CG 4.3Å; F76-I84 HydrophobicContact CD1-CB 3.67Å; F76-I84 HydrophobicContact CD1-CG1 4.09Å; F76-I84 HydrophobicContact CD2-CD1 4.36Å; F76-I84 HydrophobicContact CE1-CB 3.9Å; F76-I84 HydrophobicContact CE1-CG1 4.13Å; F76-I84 HydrophobicContact CG-CB 4.23Å; F76-I84 HydrophobicContact CG-CD1 4.24Å; F76-I84 HydrophobicContact CG-CG1 4.29Å; F76-I84 HydrophobicContact CZ-CG1 4.36Å
77R96.8Very high97.2Very high151 Ų15183.6 Ų83.657%0.5741%0.411SS*.Hα-helixtrans-65.4-39.8177.4-178.6178173.7178.1-0.9112.4V73 K74 T75 G81 K82V73-R77 PolarHBondContact O-N 3.1Å; V73-R77 VanDerWaalsContact O-N 3.1Å; K74-R77 WeakPolarHBondContact O-CB 3.44Å; K74-R77 PolarHBondContact O-N 3.28Å; K74-R77 VanDerWaalsContact O-N 3.14Å; T75-R77 VanDerWaalsContact C-N 3.27Å; T75-R77 PolarHBondContact O-N 3.46Å; R77-G81 VanDerWaalsContact O-CA 3.29Å; R77-G81 WeakPolarHBondContact O-CA 3.44Å; R77-G81 PolarHBondContact O-N 3.46Å; R77-K82 WeakPolarHBondContact CA-O 3.44Å
78Y97.1Very high97.2Very high193 Ų19379 Ų7976%0.75740%0.398SS*.Hα-helixtrans-65.9-45176-71.2-58.9000111.9K74 T75K74-Y78 HydrophobicContact CB-CE2 4.19Å; K74-Y78 WeakPolarHBondContact O-CD2 3.15Å; K74-Y78 PolarHBondContact O-N 3.17Å; T75-Y78 PolarHBondContact O-N 2.81Å
79D97.6Very high97.2Very high116 Ų11675.6 Ų75.662%0.6238%0.38SS*.Hα-helixtrans-72.1-35.9-175.4-63.7-17.5000112.7T75 F76T75-D79 VanDerWaalsContact CG2-OD2 3.3Å; T75-D79 WeakPolarHBondContact CG2-OD2 3.22Å; T75-D79 VanDerWaalsContact O-CG 3.27Å; T75-D79 PolarHBondContact O-N 3.28Å; F76-D79 PolarHBondContact O-N 2.92Å
80H96.8Very high97.2Very high110 Ų11075.6 Ų75.651%0.50938%0.38SS..Hα-helixtrans-110.3-5.4-172.4-57.283.5000114.3F76 K82F76-H80 AromaticContact CD2-CE1 3.85Å; F76-H80 AromaticContact CD2-ND1 3.66Å; F76-H80 HydrophobicContact CE1-CB 4.43Å; F76-H80 AromaticContact CE2-CE1 3.9Å; F76-H80 AromaticContact CE2-ND1 3.78Å; F76-H80 AromaticContact CG-ND1 3.97Å; F76-H80 WeakPolarHBondContact O-CB 3.15Å; F76-H80 PolarHBondContact O-N 3.1Å; F76-H80 PolarHBondContact O-ND1 3Å; H80-K82 HydrophobicContact CB-CG 4.12Å; H80-K82 PolarHBondContact O-N 3.45Å; H80-K82 VanDerWaalsContact O-N 3.14Å
81G96.5Very high97.3Very high71 Ų7173.4 Ų73.473%0.73238%0.376SS*.SBendtrans65.113.8-179.600000115.3R77R77-G81 VanDerWaalsContact O-CA 3.29Å; R77-G81 WeakPolarHBondContact O-CA 3.44Å; R77-G81 PolarHBondContact O-N 3.46Å
82K96.2Very high97.3Very high132 Ų13271 Ų7157%0.57436%0.363SS*.SBendtrans-139.6158.1-178.265.7-179.5174.1-179.90112.2F76 R77 H80F76-K82 HydrophobicContact CE1-CG 4.3Å; R77-K82 WeakPolarHBondContact CA-O 3.44Å; H80-K82 HydrophobicContact CB-CG 4.12Å; H80-K82 PolarHBondContact O-N 3.45Å; H80-K82 VanDerWaalsContact O-N 3.14Å
83N96.2Very high97.3Very high77 Ų7767.2 Ų67.241%0.41235%0.346SS..PPolyproline II helixtrans-69.2146.2174.4-63.2-42.1000110.7
84I97.2Very high97.3Very high10 Ų1067.7 Ų67.75%0.05135%0.35CS..PPolyproline II helixtrans-69.7133174.3-164.3168.5000109.9N51 V73 F76 A88 L89 L92N51-I84 PolarHBondContact ND2-O 3.33Å; N51-I84 VanDerWaalsContact ND2-O 3.12Å; V73-I84 HydrophobicContact CG1-CG2 3.88Å; V73-I84 HydrophobicContact CG2-CG2 4.17Å; F76-I84 HydrophobicContact CD1-CB 3.67Å; F76-I84 HydrophobicContact CD1-CG1 4.09Å; F76-I84 HydrophobicContact CD2-CD1 4.36Å; F76-I84 HydrophobicContact CE1-CB 3.9Å; F76-I84 HydrophobicContact CE1-CG1 4.13Å; F76-I84 HydrophobicContact CG-CB 4.23Å; F76-I84 HydrophobicContact CG-CD1 4.24Å; F76-I84 HydrophobicContact CG-CG1 4.29Å; F76-I84 HydrophobicContact CZ-CG1 4.36Å; I84-A88 HydrophobicContact CD1-CB 4.28Å; I84-A88 HydrophobicContact CG1-CB 3.71Å; I84-L89 HydrophobicContact CD1-CB 3.99Å; I84-L89 HydrophobicContact CD1-CD1 4.34Å; I84-L89 HydrophobicContact CG1-CB 4.21Å; I84-L89 HydrophobicContact CG2-CB 4.32Å; I84-L92 HydrophobicContact CD1-CD2 3.89Å
85S96.8Very high97.3Very high59 Ų5966.3 Ų66.341%0.41335%0.351SS..PPolyproline II helixtrans-73.8156.2172.566.30000110.7K87 A88 L89S85-K87 PolarHBondContact O-N 2.92Å; S85-A88 PolarHBondContact O-N 3.43Å; S85-A88 VanDerWaalsContact O-N 3.1Å; S85-A88 WeakPolarHBondContact OG-CB 3.49Å; S85-A88 PolarHBondContact OG-N 2.99Å; S85-L89 PolarHBondContact O-N 3.46Å
86T97.5Very high97.3Very high5 Ų563.2 Ų63.23%0.03133%0.332CS..Hα-helixtrans-57.5-39.4177.9-43.50000111.7N51 L89 A90 L111 V120 Y122N51-T86 VanDerWaalsContact OD1-CA 3.25Å; N51-T86 WeakPolarHBondContact OD1-CA 3.34Å; N51-T86 WeakPolarHBondContact OD1-CB 3.36Å; N51-T86 PolarHBondContact OD1-N 2.86Å; N51-T86 PolarHBondContact OD1-OG1 3.35Å; T86-L89 PolarHBondContact O-N 3.05Å; T86-A90 WeakPolarHBondContact O-CB 3.45Å; T86-A90 PolarHBondContact O-N 3Å; T86-L111 HydrophobicContact CG2-CD2 4.07Å; T86-L111 HydrophobicContact CG2-CG 4.06Å; T86-V120 HydrophobicContact CG2-CG2 3.83Å; T86-Y122 HydrophobicContact CG2-CD2 4.31Å; T86-Y122 HydrophobicContact CG2-CE2 4.19Å
87K97.2Very high97.3Very high135 Ų13561 Ų6159%0.58732%0.322SS*.Hα-helixtrans-63.5-41.4176-173.5176.8-176.8176.10113S85 A90 G91S85-K87 PolarHBondContact O-N 2.92Å; K87-A90 WeakPolarHBondContact O-CB 3.2Å; K87-A90 PolarHBondContact O-N 2.8Å; K87-G91 PolarHBondContact O-N 3.13Å
88A97.2Very high97.3Very high38 Ų3860.6 Ų60.631%0.31432%0.322SS..Hα-helixtrans-69.8-39.7177.100000111.5I84 S85 A90 G91 L92I84-A88 HydrophobicContact CD1-CB 4.28Å; I84-A88 HydrophobicContact CG1-CB 3.71Å; S85-A88 PolarHBondContact O-N 3.43Å; S85-A88 VanDerWaalsContact O-N 3.1Å; S85-A88 WeakPolarHBondContact OG-CB 3.49Å; S85-A88 PolarHBondContact OG-N 2.99Å; A88-A90 PolarHBondContact O-N 3.45Å; A88-G91 PolarHBondContact O-N 3.1Å; A88-L92 WeakPolarHBondContact O-CB 3.5Å; A88-L92 PolarHBondContact O-N 3.45Å
89L98.1Very high97.3Very high1 Ų156.9 Ų56.91%0.00532%0.315CS..Hα-helixtrans-62.8-34.5173.4-179.456.3000111.5L47 N51 V73 I84 S85 T86 L92 L93 L111L47-L89 HydrophobicContact CB-CD2 3.74Å; L47-L89 HydrophobicContact CD1-CD1 4.33Å; L47-L89 HydrophobicContact CD1-CD2 4.09Å; N51-L89 HydrophobicContact CB-CD2 3.74Å; V73-L89 HydrophobicContact CG2-CD1 3.83Å; I84-L89 HydrophobicContact CD1-CB 3.99Å; I84-L89 HydrophobicContact CD1-CD1 4.34Å; I84-L89 HydrophobicContact CG1-CB 4.21Å; I84-L89 HydrophobicContact CG2-CB 4.32Å; S85-L89 PolarHBondContact O-N 3.46Å; T86-L89 PolarHBondContact O-N 3.05Å; L89-L92 HydrophobicContact CD1-CD2 4.12Å; L89-L92 WeakPolarHBondContact O-CB 3.48Å; L89-L92 PolarHBondContact O-N 3.1Å; L89-L93 WeakPolarHBondContact O-CB 3.28Å; L89-L93 PolarHBondContact O-N 3.21Å; L89-L111 HydrophobicContact CB-CD2 4.21Å; L89-L111 HydrophobicContact CD2-CD1 3.75Å; L89-L111 HydrophobicContact CD2-CD2 4.27Å; L89-L111 HydrophobicContact CG-CD1 4.26Å; L89-L111 HydrophobicContact CG-CD2 3.96Å
90A98.1Very high97.1Very high0 Ų055.2 Ų55.20%030%0.3CS..Hα-helixtrans-62.4-48.7175.900000112.6T86 K87 A88 L92 L93 S94 L111 Y122 Y124 Y130T86-A90 WeakPolarHBondContact O-CB 3.45Å; T86-A90 PolarHBondContact O-N 3Å; K87-A90 WeakPolarHBondContact O-CB 3.2Å; K87-A90 PolarHBondContact O-N 2.8Å; A88-A90 PolarHBondContact O-N 3.45Å; A90-L92 VanDerWaalsContact C-N 3.34Å; A90-L92 PolarHBondContact O-N 3.39Å; A90-L93 PolarHBondContact O-N 3.49Å; A90-S94 PolarHBondContact O-N 2.86Å; A90-L111 HydrophobicContact CB-CD2 3.97Å; A90-Y122 HydrophobicContact CB-CD1 4.03Å; A90-Y122 HydrophobicContact CB-CD2 3.85Å; A90-Y122 HydrophobicContact CB-CE1 4.25Å; A90-Y122 HydrophobicContact CB-CE2 4.11Å; A90-Y122 HydrophobicContact CB-CG 3.81Å; A90-Y124 WeakPolarHBondContact CA-OH 3.08Å; A90-Y124 WeakPolarHBondContact CB-OH 3.47Å; A90-Y124 PolarHBondContact O-OH 3.32Å; A90-Y130 HydrophobicContact CB-CD2 4.25Å; A90-Y130 HydrophobicContact CB-CE2 3.99Å
91G97.9Very high97Very high23 Ų2355.4 Ų55.424%0.23730%0.296CS..Hα-helixtrans-62.4-39.7174.300000112.7K87 A88 L93 S94 V95K87-G91 PolarHBondContact O-N 3.13Å; A88-G91 PolarHBondContact O-N 3.1Å; G91-L93 PolarHBondContact O-N 3.07Å; G91-S94 PolarHBondContact O-N 3.41Å; G91-V95 WeakPolarHBondContact O-CG2 3.44Å; G91-V95 PolarHBondContact O-N 3.36Å; G91-V95 VanDerWaalsContact O-N 3.09Å
92L97.6Very high96.9Very high44 Ų4461.9 Ų61.923%0.2330%0.304CS..Hα-helixtrans-61.5-42.7175.9179.964.1000112.3K72 I84 A88 L89 A90 T96K72-L92 HydrophobicContact CB-CD1 4.43Å; K72-L92 HydrophobicContact CB-CD2 3.79Å; K72-L92 HydrophobicContact CD-CD1 3.94Å; K72-L92 HydrophobicContact CD-CD2 4.43Å; K72-L92 HydrophobicContact CD-CG 4.3Å; I84-L92 HydrophobicContact CD1-CD2 3.89Å; A88-L92 WeakPolarHBondContact O-CB 3.5Å; A88-L92 PolarHBondContact O-N 3.45Å; L89-L92 HydrophobicContact CD1-CD2 4.12Å; L89-L92 WeakPolarHBondContact O-CB 3.48Å; L89-L92 PolarHBondContact O-N 3.1Å; A90-L92 VanDerWaalsContact C-N 3.34Å; A90-L92 PolarHBondContact O-N 3.39Å; L92-T96 VanDerWaalsContact O-CB 3.32Å; L92-T96 WeakPolarHBondContact O-CB 3.14Å; L92-T96 PolarHBondContact O-N 3.02Å; L92-T96 PolarHBondContact O-OG1 2.86Å
93L98.2Very high96.8Very high1 Ų160.4 Ų60.41%0.00530%0.298CS..Hα-helixtrans-65.4-47177.5176.552.5000111.2L53 L65 L69 L89 A90 G91 V95 T96 L97 N109 Y124L53-L93 HydrophobicContact CD1-CD2 3.69Å; L65-L93 HydrophobicContact CD1-CD1 4.14Å; L65-L93 HydrophobicContact CD2-CD1 4.23Å; L69-L93 HydrophobicContact CD1-CD1 3.76Å; L69-L93 HydrophobicContact CD2-CB 4.43Å; L69-L93 HydrophobicContact CD2-CD1 4.11Å; L69-L93 HydrophobicContact CG-CD1 4.5Å; L89-L93 WeakPolarHBondContact O-CB 3.28Å; L89-L93 PolarHBondContact O-N 3.21Å; A90-L93 PolarHBondContact O-N 3.49Å; G91-L93 PolarHBondContact O-N 3.07Å; L93-V95 PolarHBondContact O-N 3.25Å; L93-T96 PolarHBondContact O-N 3.48Å; L93-T96 VanDerWaalsContact O-N 3.08Å; L93-L97 HydrophobicContact CD1-CD1 3.91Å; L93-L97 HydrophobicContact CD1-CD2 4.44Å; L93-L97 HydrophobicContact CD1-CG 3.9Å; L93-L97 HydrophobicContact CG-CD1 4.06Å; L93-L97 HydrophobicContact CG-CG 4.5Å; L93-L97 WeakPolarHBondContact O-CG 3.29Å; L93-L97 PolarHBondContact O-N 2.85Å; L93-N109 HydrophobicContact CD2-CB 4.28Å; L93-Y124 HydrophobicContact CB-CE1 3.98Å; L93-Y124 HydrophobicContact CD2-CD1 4.18Å; L93-Y124 HydrophobicContact CD2-CD2 3.9Å; L93-Y124 HydrophobicContact CD2-CE1 3.88Å; L93-Y124 HydrophobicContact CD2-CE2 3.61Å; L93-Y124 HydrophobicContact CD2-CG 4.22Å; L93-Y124 HydrophobicContact CG-CD1 4Å; L93-Y124 HydrophobicContact CG-CE1 3.75Å; L93-Y124 HydrophobicContact CG-CE2 4.4Å; L93-Y124 HydrophobicContact CG-CG 4.46Å
94S97.9Very high96.7Very high24 Ų2458.6 Ų58.617%0.16829%0.291CS..Hα-helixtrans-51.9-52.5175.4173.30000111.8A90 G91 T96 L97 Y98 G128 Y130A90-S94 PolarHBondContact O-N 2.86Å; G91-S94 PolarHBondContact O-N 3.41Å; S94-T96 VanDerWaalsContact C-N 3.32Å; S94-T96 PolarHBondContact O-N 3.41Å; S94-L97 PolarHBondContact O-N 2.89Å; S94-Y98 WeakPolarHBondContact O-CB 3.31Å; S94-Y98 PolarHBondContact O-N 3.05Å; S94-G128 VanDerWaalsContact CB-O 3.27Å; S94-G128 WeakPolarHBondContact CB-O 3.29Å; S94-G128 PolarHBondContact OG-O 3.44Å; S94-Y130 VanDerWaalsContact CB-CD1 3.45Å; S94-Y130 WeakPolarHBondContact OG-CD1 3.45Å
95V97.6Very high96.7Very high82 Ų8258.2 Ų58.250%0.49729%0.289SS..Hα-helixtrans-63.8-38177.8173.80000111.7G91 L93 Y98 N99G91-V95 WeakPolarHBondContact O-CG2 3.44Å; G91-V95 PolarHBondContact O-N 3.36Å; G91-V95 VanDerWaalsContact O-N 3.09Å; L93-V95 PolarHBondContact O-N 3.25Å; V95-Y98 PolarHBondContact O-N 2.64Å; V95-N99 WeakPolarHBondContact O-CB 3.16Å; V95-N99 PolarHBondContact O-N 3.07Å; V95-N99 PolarHBondContact O-ND2 2.8Å
96T97.4Very high96.6Very high8 Ų861 Ų615%0.04929%0.291CS..Hα-helixtrans-65-40.9179.8-60.50000112L65 L69 L92 L93 S94L65-T96 HydrophobicContact CD1-CG2 3.8Å; L69-T96 HydrophobicContact CD2-CG2 4.42Å; L92-T96 VanDerWaalsContact O-CB 3.32Å; L92-T96 WeakPolarHBondContact O-CB 3.14Å; L92-T96 PolarHBondContact O-N 3.02Å; L92-T96 PolarHBondContact O-OG1 2.86Å; L93-T96 PolarHBondContact O-N 3.48Å; L93-T96 VanDerWaalsContact O-N 3.08Å; S94-T96 VanDerWaalsContact C-N 3.32Å; S94-T96 PolarHBondContact O-N 3.41Å
97L97.7Very high96.6Very high0 Ų060.8 Ų60.80%029%0.29CS..Hα-helixtrans-67.1-45.8174.2-67.6169.9000110.9L65 L93 S94 N99 R100 F105 V107 Y124L65-L97 HydrophobicContact CD1-CD2 4.34Å; L65-L97 HydrophobicContact CD2-CD2 3.85Å; L93-L97 HydrophobicContact CD1-CD1 3.91Å; L93-L97 HydrophobicContact CD1-CD2 4.44Å; L93-L97 HydrophobicContact CD1-CG 3.9Å; L93-L97 HydrophobicContact CG-CD1 4.06Å; L93-L97 HydrophobicContact CG-CG 4.5Å; L93-L97 WeakPolarHBondContact O-CG 3.29Å; L93-L97 PolarHBondContact O-N 2.85Å; S94-L97 PolarHBondContact O-N 2.89Å; L97-N99 VanDerWaalsContact C-N 3.32Å; L97-N99 PolarHBondContact O-N 2.82Å; L97-R100 PolarHBondContact O-N 3.28Å; L97-F105 HydrophobicContact CD2-CB 4.29Å; L97-F105 HydrophobicContact CD2-CD2 4.13Å; L97-V107 HydrophobicContact CD2-CG2 3.95Å; L97-Y124 HydrophobicContact CD1-CD1 4.03Å; L97-Y124 HydrophobicContact CD1-CG 4.27Å
98Y97.3Very high96.4Very high143 Ų14356.1 Ų56.156%0.56127%0.274SS*.Hα-helixtrans-65.5-32.1-178.4-165.5-97.4000113.3S94 V95 R100 R101 V127S94-Y98 WeakPolarHBondContact O-CB 3.31Å; S94-Y98 PolarHBondContact O-N 3.05Å; V95-Y98 PolarHBondContact O-N 2.64Å; Y98-R100 PolarHBondContact O-N 3.45Å; Y98-R101 HydrophobicContact CE2-CG 4.38Å; Y98-R101 WeakPolarHBondContact O-CB 3.05Å; Y98-R101 PolarHBondContact O-N 2.69Å; Y98-V127 VanDerWaalsContact CA-O 3.25Å; Y98-V127 WeakPolarHBondContact CA-O 3.08Å; Y98-V127 WeakPolarHBondContact CB-O 3.34Å; Y98-V127 WeakPolarHBondContact CD2-O 3.42Å; Y98-V127 PolarHBondContact N-O 3.26Å
99N96.2Very high96.4Very high115 Ų11554.3 Ų54.362%0.61526%0.259SS*.THydrogen-bonded Turntrans-59.4-18.4173.9-76.4-24.6000113.4V95 L97V95-N99 WeakPolarHBondContact O-CB 3.16Å; V95-N99 PolarHBondContact O-N 3.07Å; V95-N99 PolarHBondContact O-ND2 2.8Å; L97-N99 VanDerWaalsContact C-N 3.32Å; L97-N99 PolarHBondContact O-N 2.82Å
100R94.5Very high96.4Very high81 Ų8154.2 Ų54.231%0.30626%0.259SS..THydrogen-bonded Turntrans-104.917.9175.4-71.8-72.1-63.3-91.3-8.6112.5L97 Y98 F102 F103 P104 F105L97-R100 PolarHBondContact O-N 3.28Å; Y98-R100 PolarHBondContact O-N 3.45Å; R100-F102 PolarHBondContact O-N 2.96Å; R100-F103 PolarHBondContact NE-O 3.48Å; R100-F103 PolarHBondContact NH2-O 2.89Å; R100-F103 VanDerWaalsContact NH2-O 3.16Å; R100-F103 CarbonylContact O-C 3.35Å; R100-F103 WeakPolarHBondContact O-CA 3.43Å; R100-F103 PolarHBondContact O-N 3.13Å; R100-F103 VanDerWaalsContact O-O 3.1Å; R100-P104 WeakPolarHBondContact O-CA 3.47Å; R100-F105 HydrophobicContact CB-CD2 4.19Å; R100-F105 HydrophobicContact CB-CE2 4.25Å; R100-F105 HydrophobicContact CG-CD2 4.11Å; R100-F105 HydrophobicContact CG-CE2 3.67Å; R100-F105 HydrophobicContact CG-CZ 4.18Å
101R93.6Very high96.5Very high115 Ų11554.2 Ų54.243%0.43426%0.259SS..THydrogen-bonded Turntrans-49.2-34.7-174.9177.260.3-174.477.2-0.7115.5Y98Y98-R101 HydrophobicContact CE2-CG 4.38Å; Y98-R101 WeakPolarHBondContact O-CB 3.05Å; Y98-R101 PolarHBondContact O-N 2.69Å
102F94Very high96.5Very high206 Ų20653.1 Ų53.190%0.90425%0.247SC*.THydrogen-bonded Turntrans-87.4-11.7-179.6-59.4-67.1000114.2R100R100-F102 PolarHBondContact O-N 2.96Å
103F94.4Very high96.5Very high102 Ų10251 Ų5145%0.44724%0.236SC..SBendtrans-149.975.4170.4-175-135.7000108.7P4 Y5 R100P4-F103 HydrophobicContact CB-CE2 4.3Å; P4-F103 HydrophobicContact CB-CZ 3.97Å; P4-F103 HydrophobicContact CG-CE2 3.88Å; P4-F103 HydrophobicContact CG-CZ 4.05Å; Y5-F103 HydrophobicContact CE1-CE2 4.3Å; Y5-F103 HydrophobicContact CE2-CD2 4.31Å; Y5-F103 AromaticContact CE2-CE2 3.74Å; Y5-F103 HydrophobicContact CE2-CE2 3.74Å; Y5-F103 AromaticContact CZ-CD2 3.9Å; Y5-F103 AromaticContact CZ-CE2 3.45Å; Y5-F103 VanDerWaalsContact CZ-CE2 3.45Å; Y5-F103 WeakPolarHBondContact OH-CD2 3.38Å; Y5-F103 WeakPolarHBondContact OH-CE2 3.44Å; R100-F103 PolarHBondContact NE-O 3.48Å; R100-F103 PolarHBondContact NH2-O 2.89Å; R100-F103 VanDerWaalsContact NH2-O 3.16Å; R100-F103 CarbonylContact O-C 3.35Å; R100-F103 WeakPolarHBondContact O-CA 3.43Å; R100-F103 PolarHBondContact O-N 3.13Å; R100-F103 VanDerWaalsContact O-O 3.1Å
104P95Very high96.5Very high39 Ų3952.8 Ų52.825%0.25325%0.246SC..  trans-68157.7-162.227.4-35.3000112Y5 R100 Y106Y5-P104 WeakPolarHBondContact CE1-O 3.38Å; Y5-P104 PolarHBondContact OH-O 2.95Å; R100-P104 WeakPolarHBondContact O-CA 3.47Å; P104-Y106 PolarHBondContact O-N 2.88Å
105F96.2Very high96.3Very high2 Ų254.1 Ų54.11%0.00925%0.251CS..  trans-70126.5162-69-69.7000108.3D61 T64 L65 L68 L97 R100 V107D61-F105 HydrophobicContact CB-CB 4.24Å; D61-F105 HydrophobicContact CB-CD1 3.76Å; D61-F105 HydrophobicContact CB-CG 4.5Å; D61-F105 WeakPolarHBondContact OD2-CA 3.33Å; T64-F105 HydrophobicContact CG2-CE1 3.92Å; T64-F105 HydrophobicContact CG2-CZ 4.32Å; L65-F105 HydrophobicContact CD1-CD2 4.27Å; L65-F105 HydrophobicContact CD1-CE2 4.13Å; L68-F105 HydrophobicContact CD1-CZ 3.93Å; L97-F105 HydrophobicContact CD2-CB 4.29Å; L97-F105 HydrophobicContact CD2-CD2 4.13Å; R100-F105 HydrophobicContact CB-CD2 4.19Å; R100-F105 HydrophobicContact CB-CE2 4.25Å; R100-F105 HydrophobicContact CG-CD2 4.11Å; R100-F105 HydrophobicContact CG-CE2 3.67Å; R100-F105 HydrophobicContact CG-CZ 4.18Å; F105-V107 HydrophobicContact CB-CG1 4.28Å; F105-V107 HydrophobicContact CB-CG2 3.67Å; F105-V107 PolarHBondContact O-N 2.92Å
106Y95.2Very high96Very high116 Ų11658.2 Ų58.246%0.45527%0.265SS..  trans-83.473174.9-172.3-121.3000110.2F58 D61 P104F58-Y106 HydrophobicContact CB-CD1 3.95Å; F58-Y106 PolarHBondContact N-O 2.83Å; D61-Y106 PolarHBondContact OD2-N 3Å; P104-Y106 PolarHBondContact O-N 2.88Å
107V96.3Very high95.8Very high2 Ų258.5 Ų58.51%0.01227%0.269CS..EExtended strand (participates in β ladder)trans-136.5154.4-173-64.40000112.1A56 D61 V62 L65 L97 F105 N109A56-V107 CarbonylContact O-C 3.56Å; A56-V107 VanDerWaalsContact O-CA 3.29Å; A56-V107 WeakPolarHBondContact O-CA 3.39Å; D61-V107 HydrophobicContact CB-CG1 3.76Å; V62-V107 HydrophobicContact CG2-CG1 3.88Å; L65-V107 HydrophobicContact CD2-CG2 3.85Å; L97-V107 HydrophobicContact CD2-CG2 3.95Å; F105-V107 HydrophobicContact CB-CG1 4.28Å; F105-V107 HydrophobicContact CB-CG2 3.67Å; F105-V107 PolarHBondContact O-N 2.92Å; V107-N109 VanDerWaalsContact CG2-ND2 3.26Å; V107-N109 WeakPolarHBondContact CG2-ND2 3.34Å
108S94.2Very high95.6Very high36 Ų3665.7 Ų65.725%0.25230%0.296SS..EExtended strand (participates in β ladder)trans-122.1116.9176.5-820000107.9C55 A56 S138C55-S108 WeakPolarHBondContact CA-O 3.39Å; A56-S108 PolarHBondContact N-O 2.91Å; A56-S108 PolarHBondContact O-N 2.79Å; S108-S138 VanDerWaalsContact CB-OG 3.29Å; S108-S138 WeakPolarHBondContact CB-OG 3.49Å
109N97.5Very high95.6Very high0 Ų059.4 Ų59.40%028%0.275CS..EExtended strand (participates in β ladder)trans-117.7139.8-169.9-64.6-79.1000112.3L53 G54 C55 L93 V107 Y124L53-N109 HydrophobicContact CD1-CB 4Å; G54-N109 WeakPolarHBondContact O-CA 3.48Å; C55-N109 PolarHBondContact SG-OD1 2.83Å; L93-N109 HydrophobicContact CD2-CB 4.28Å; V107-N109 VanDerWaalsContact CG2-ND2 3.26Å; V107-N109 WeakPolarHBondContact CG2-ND2 3.34Å; N109-Y124 HydrophobicContact CB-CD2 3.81Å; N109-Y124 HydrophobicContact CB-CG 4.2Å; N109-Y124 PolarHBondContact O-N 3.16Å
110V98.3Very high95.7Very high0 Ų054.8 Ų54.80%025%0.251CS..EExtended strand (participates in β ladder)trans-132.2120167-179.90000107.7V12 I23 G54 V112 L121 R136V12-V110 HydrophobicContact CG1-CB 3.98Å; V12-V110 HydrophobicContact CG1-CG2 4.14Å; I23-V110 HydrophobicContact CD1-CB 4.41Å; I23-V110 HydrophobicContact CD1-CG1 4.36Å; I23-V110 WeakPolarHBondContact CD1-O 3.47Å; G54-V110 PolarHBondContact N-O 2.92Å; G54-V110 PolarHBondContact O-N 2.9Å; V110-V112 HydrophobicContact CG1-CG1 4.35Å; V110-L121 HydrophobicContact CG1-CD1 3.75Å; V110-L121 HydrophobicContact CG1-CD2 4.16Å; V110-L121 HydrophobicContact CG1-CG 3.82Å; V110-R136 HydrophobicContact CG2-CG 4.47Å
111L98.6Very high95.9Very high0 Ų051 Ų510%024%0.236CC..EExtended strand (participates in β ladder)trans-105.2129.4177.4176.468.5000109.2L53 T86 L89 A90 L121 Y122 Y124L53-L111 HydrophobicContact CB-CD1 4.36Å; L53-L111 HydrophobicContact CD1-CB 4.23Å; T86-L111 HydrophobicContact CG2-CD2 4.07Å; T86-L111 HydrophobicContact CG2-CG 4.06Å; L89-L111 HydrophobicContact CB-CD2 4.21Å; L89-L111 HydrophobicContact CD2-CD1 3.75Å; L89-L111 HydrophobicContact CD2-CD2 4.27Å; L89-L111 HydrophobicContact CG-CD1 4.26Å; L89-L111 HydrophobicContact CG-CD2 3.96Å; A90-L111 HydrophobicContact CB-CD2 3.97Å; L111-L121 CarbonylContact O-C 3.49Å; L111-L121 WeakPolarHBondContact O-CA 3.26Å; L111-Y122 HydrophobicContact CD2-CD2 4.46Å; L111-Y122 PolarHBondContact N-O 3.41Å; L111-Y122 PolarHBondContact O-N 3.38Å; L111-Y124 HydrophobicContact CB-CE2 3.94Å
112V98.5Very high96.1Very high0 Ų046.4 Ų46.40%022%0.219CC..EExtended strand (participates in β ladder)trans-123.2156.6173.2-58.80000111.9I23 N51 I52 V110 V120 L121 I197I23-V112 HydrophobicContact CB-CB 4.43Å; I23-V112 HydrophobicContact CB-CG1 4.01Å; I23-V112 HydrophobicContact CB-CG2 3.56Å; I23-V112 HydrophobicContact CD1-CG1 4.25Å; I23-V112 HydrophobicContact CD1-CG2 4.12Å; I23-V112 HydrophobicContact CG1-CG1 4.4Å; I23-V112 HydrophobicContact CG1-CG2 4.4Å; I23-V112 HydrophobicContact CG2-CG2 3.54Å; N51-V112 WeakPolarHBondContact CA-O 3.22Å; I52-V112 HydrophobicContact CB-CG2 4.06Å; I52-V112 PolarHBondContact N-O 3.48Å; I52-V112 PolarHBondContact O-N 3.06Å; V110-V112 HydrophobicContact CG1-CG1 4.35Å; V112-V120 WeakPolarHBondContact CA-O 3.49Å; V112-L121 HydrophobicContact CG1-CB 4.18Å; V112-L121 HydrophobicContact CG1-CD1 3.89Å; V112-L121 HydrophobicContact CG1-CG 4.01Å; V112-I197 HydrophobicContact CG2-CD1 3.95Å
113G98.1Very high96.3Very high0 Ų036.9 Ų36.90%018%0.178CC..EExtended strand (participates in β ladder)trans-179-162.7173.300000112.1S21 G50 V120S21-G113 VanDerWaalsContact CB-O 3.28Å; S21-G113 WeakPolarHBondContact CB-O 3.48Å; S21-G113 PolarHBondContact OG-N 3.01Å; S21-G113 PolarHBondContact OG-O 2.99Å; S21-G113 VanDerWaalsContact OG-O 3.12Å; G50-G113 WeakPolarHBondContact O-CA 3.43Å; G113-V120 PolarHBondContact N-O 2.78Å; G113-V120 VanDerWaalsContact N-O 3.1Å; G113-V120 WeakPolarHBondContact O-CG2 3.45Å; G113-V120 PolarHBondContact O-N 2.7Å
114L97Very high96.4Very high38 Ų3832.8 Ų32.820%0.19916%0.16CC..EExtended strand (participates in β ladder)trans-116.7136.1175.9-62.7177000110.8R118 I197 T198L114-R118 CarbonylContact C-O 3.58Å; L114-R118 VanDerWaalsContact CA-O 3.32Å; L114-R118 WeakPolarHBondContact CA-O 3.06Å; L114-I197 HydrophobicContact CD1-CG2 3.92Å; L114-I197 HydrophobicContact CG-CG2 3.88Å; L114-T198 WeakPolarHBondContact CD1-O 3.46Å
115D94.6Very high96.3Very high51 Ų5133.8 Ų33.827%0.27316%0.163SC..EExtended strand (participates in β ladder)trans-123.1116.5170.4-166.831.1000109.2G117 R118 V120D115-G117 PolarHBondContact O-N 2.82Å; D115-R118 PolarHBondContact N-O 2.86Å; D115-R118 PolarHBondContact O-N 3.13Å; D115-V120 HydrophobicContact CB-CG1 3.63Å; D115-V120 HydrophobicContact CB-CG2 4.11Å
116E91.6Very high95.9Very high169 Ų16936.2 Ų36.279%0.7918%0.179SC*.THydrogen-bonded Turntrans49.832.3-173-59.4-179.2160.100113.2R118E116-R118 VanDerWaalsContact C-N 3.33Å
117G91.9Very high95.7Very high13 Ų1332.5 Ų32.513%0.13417%0.169CC..THydrogen-bonded Turntrans83.10.6-179.500000115.8D19 D115D19-G117 WeakPolarHBondContact CA-O 3.41Å; D115-G117 PolarHBondContact O-N 2.82Å
118R95.2Very high95.6Very high151 Ų15132.6 Ų32.657%0.5717%0.17SC*.EExtended strand (participates in β ladder)trans-94.5143.3171.9-63.3-175.6-67.7170-2.1110.6N18 L114 D115 E116 V120N18-R118 WeakPolarHBondContact O-CA 3.15Å; L114-R118 CarbonylContact C-O 3.58Å; L114-R118 VanDerWaalsContact CA-O 3.32Å; L114-R118 WeakPolarHBondContact CA-O 3.06Å; D115-R118 PolarHBondContact N-O 2.86Å; D115-R118 PolarHBondContact O-N 3.13Å; E116-R118 VanDerWaalsContact C-N 3.33Å; R118-V120 PolarHBondContact O-N 3.49Å
119G96.9Very high95.6Very high12 Ų1234.6 Ų34.612%0.12418%0.184CC..EExtended strand (participates in β ladder)trans-61.6131.417200000111.4A16 G17 F20A16-G119 WeakPolarHBondContact CB-O 3.34Å; G17-G119 WeakPolarHBondContact O-CA 3.39Å; G17-G119 PolarHBondContact O-N 2.97Å; G17-G119 VanDerWaalsContact O-N 3.14Å; F20-G119 VanDerWaalsContact O-CA 3.22Å; F20-G119 WeakPolarHBondContact O-CA 3.29Å
120V97.8Very high95.7Very high18 Ų1839.3 Ų39.311%0.10920%0.202CC..EExtended strand (participates in β ladder)trans-127.4143.9172-66.70000110.3T86 V112 G113 D115 R118 Y122T86-V120 HydrophobicContact CG2-CG2 3.83Å; V112-V120 WeakPolarHBondContact CA-O 3.49Å; G113-V120 PolarHBondContact N-O 2.78Å; G113-V120 VanDerWaalsContact N-O 3.1Å; G113-V120 WeakPolarHBondContact O-CG2 3.45Å; G113-V120 PolarHBondContact O-N 2.7Å; D115-V120 HydrophobicContact CB-CG1 3.63Å; D115-V120 HydrophobicContact CB-CG2 4.11Å; R118-V120 PolarHBondContact O-N 3.49Å; V120-Y122 HydrophobicContact CB-CE2 4.25Å; V120-Y122 HydrophobicContact CG2-CE2 4.19Å
121L98.3Very high95.6Very high0 Ų044 Ų440%022%0.224CC..EExtended strand (participates in β ladder)trans-132.8137.7175.1-179.9153.7000109G14 A16 V110 L111 V112 S132 E133 R136G14-L121 VanDerWaalsContact CA-CD1 3.47Å; G14-L121 VanDerWaalsContact O-CD1 3.31Å; G14-L121 WeakPolarHBondContact O-CD1 3.43Å; A16-L121 HydrophobicContact CB-CB 4.07Å; V110-L121 HydrophobicContact CG1-CD1 3.75Å; V110-L121 HydrophobicContact CG1-CD2 4.16Å; V110-L121 HydrophobicContact CG1-CG 3.82Å; L111-L121 CarbonylContact O-C 3.49Å; L111-L121 WeakPolarHBondContact O-CA 3.26Å; V112-L121 HydrophobicContact CG1-CB 4.18Å; V112-L121 HydrophobicContact CG1-CD1 3.89Å; V112-L121 HydrophobicContact CG1-CG 4.01Å; L121-S132 WeakPolarHBondContact O-CA 3.41Å; L121-S132 PolarHBondContact O-OG 3.11Å; L121-E133 HydrophobicContact CD2-CB 3.97Å; L121-E133 PolarHBondContact O-N 2.93Å; L121-R136 HydrophobicContact CD2-CB 3.83Å
122Y98.5Very high95.5Very high20 Ų2047.8 Ų47.88%0.07825%0.25CS..EExtended strand (participates in β ladder)trans-125.2130.5171.8-61.3-88.5000109.8T86 A90 L111 V120 Y124 Y130 E131T86-Y122 HydrophobicContact CG2-CD2 4.31Å; T86-Y122 HydrophobicContact CG2-CE2 4.19Å; A90-Y122 HydrophobicContact CB-CD1 4.03Å; A90-Y122 HydrophobicContact CB-CD2 3.85Å; A90-Y122 HydrophobicContact CB-CE1 4.25Å; A90-Y122 HydrophobicContact CB-CE2 4.11Å; A90-Y122 HydrophobicContact CB-CG 3.81Å; L111-Y122 HydrophobicContact CD2-CD2 4.46Å; L111-Y122 PolarHBondContact N-O 3.41Å; L111-Y122 PolarHBondContact O-N 3.38Å; V120-Y122 HydrophobicContact CB-CE2 4.25Å; V120-Y122 HydrophobicContact CG2-CE2 4.19Å; Y122-Y124 WeakPolarHBondContact CB-OH 3.29Å; Y122-Y124 WeakPolarHBondContact O-CE2 3.37Å; Y122-Y130 AromaticContact CD1-CD2 3.85Å; Y122-Y130 HydrophobicContact CD1-CD2 3.85Å; Y122-Y130 HydrophobicContact CD1-CE2 4.07Å; Y122-Y130 HydrophobicContact CE1-CE2 4.31Å; Y122-E131 VanDerWaalsContact CA-O 3.25Å; Y122-E131 WeakPolarHBondContact CA-O 3.2Å
123S97.4Very high95.4Very high6 Ų649.8 Ų49.84%0.04226%0.26CS..EExtended strand (participates in β ladder)trans-107.2155.4173.565.80000110.6Y130 E131 E133S123-Y130 WeakPolarHBondContact O-CA 3.48Å; S123-Y130 VanDerWaalsContact O-CB 3.25Å; S123-Y130 WeakPolarHBondContact O-CB 3.45Å; S123-E131 PolarHBondContact N-O 2.84Å; S123-E131 VanDerWaalsContact N-O 3.12Å; S123-E131 PolarHBondContact O-N 2.97Å; S123-E133 WeakPolarHBondContact CB-OE2 3.27Å; S123-E133 PolarHBondContact OG-OE2 3.34Å
124Y97.6Very high95.3Very high15 Ų1551.7 Ų51.76%0.05928%0.28CS..EExtended strand (participates in β ladder)trans-134.4147.3-176.1-56.2-103.3000111.4A90 L93 L97 N109 L111 Y122 S129 Y130A90-Y124 WeakPolarHBondContact CA-OH 3.08Å; A90-Y124 WeakPolarHBondContact CB-OH 3.47Å; A90-Y124 PolarHBondContact O-OH 3.32Å; L93-Y124 HydrophobicContact CB-CE1 3.98Å; L93-Y124 HydrophobicContact CD2-CD1 4.18Å; L93-Y124 HydrophobicContact CD2-CD2 3.9Å; L93-Y124 HydrophobicContact CD2-CE1 3.88Å; L93-Y124 HydrophobicContact CD2-CE2 3.61Å; L93-Y124 HydrophobicContact CD2-CG 4.22Å; L93-Y124 HydrophobicContact CG-CD1 4Å; L93-Y124 HydrophobicContact CG-CE1 3.75Å; L93-Y124 HydrophobicContact CG-CE2 4.4Å; L93-Y124 HydrophobicContact CG-CG 4.46Å; L97-Y124 HydrophobicContact CD1-CD1 4.03Å; L97-Y124 HydrophobicContact CD1-CG 4.27Å; N109-Y124 HydrophobicContact CB-CD2 3.81Å; N109-Y124 HydrophobicContact CB-CG 4.2Å; N109-Y124 PolarHBondContact O-N 3.16Å; L111-Y124 HydrophobicContact CB-CE2 3.94Å; Y122-Y124 WeakPolarHBondContact CB-OH 3.29Å; Y122-Y124 WeakPolarHBondContact O-CE2 3.37Å; Y124-S129 CarbonylContact C-O 3.59Å; Y124-S129 VanDerWaalsContact CA-O 3.23Å; Y124-S129 WeakPolarHBondContact CA-O 3.29Å; Y124-Y130 HydrophobicContact CD1-CG 4.26Å; Y124-Y130 HydrophobicContact CE1-CD1 4.47Å; Y124-Y130 HydrophobicContact CE1-CD2 4.18Å; Y124-Y130 AromaticContact CE1-CG 3.78Å; Y124-Y130 HydrophobicContact CE1-CG 3.78Å
125D91.7Very high95.3Very high60 Ų6051.3 Ų51.332%0.32128%0.276SS..  trans-83.5169.215878.79.5000111.2V127 G128 S129D125-V127 PolarHBondContact O-N 2.97Å; D125-V127 VanDerWaalsContact O-N 3.1Å; D125-V127 WeakPolarHBondContact OD1-CA 3.11Å; D125-V127 WeakPolarHBondContact OD1-CG2 3.25Å; D125-V127 PolarHBondContact OD1-N 2.92Å; D125-V127 WeakPolarHBondContact OD2-CG2 3.43Å; D125-G128 PolarHBondContact O-N 3.21Å; D125-G128 PolarHBondContact OD1-N 3.03Å; D125-S129 PolarHBondContact N-O 3.27Å; D125-S129 PolarHBondContact OD1-N 3.47Å; D125-S129 WeakPolarHBondContact OD2-CB 3.36Å
126P88.3Confident95.4Very high53 Ų5352.8 Ų52.834%0.34428%0.277SS..THydrogen-bonded Turntrans-63.4-13.9-179.5-25.936000115.6
127V90.3Very high95.7Very high39 Ų3944.9 Ų44.924%0.23624%0.241CC..THydrogen-bonded Turntrans-107.11.1-178.2-62.70000113.3Y98 D125Y98-V127 VanDerWaalsContact CA-O 3.25Å; Y98-V127 WeakPolarHBondContact CA-O 3.08Å; Y98-V127 WeakPolarHBondContact CB-O 3.34Å; Y98-V127 WeakPolarHBondContact CD2-O 3.42Å; Y98-V127 PolarHBondContact N-O 3.26Å; D125-V127 PolarHBondContact O-N 2.97Å; D125-V127 VanDerWaalsContact O-N 3.1Å; D125-V127 WeakPolarHBondContact OD1-CA 3.11Å; D125-V127 WeakPolarHBondContact OD1-CG2 3.25Å; D125-V127 PolarHBondContact OD1-N 2.92Å; D125-V127 WeakPolarHBondContact OD2-CG2 3.43Å
128G94Very high95.9Very high3 Ų345 Ų453%0.03124%0.24CC..SBendtrans98.48.8172.200000115.6S94 D125S94-G128 VanDerWaalsContact CB-O 3.27Å; S94-G128 WeakPolarHBondContact CB-O 3.29Å; S94-G128 PolarHBondContact OG-O 3.44Å; D125-G128 PolarHBondContact O-N 3.21Å; D125-G128 PolarHBondContact OD1-N 3.03Å
129S96.2Very high95.9Very high78 Ų7838.6 Ų38.655%0.54522%0.221SC..  trans-62.8136.3162.9-169.30000108.6Y124 D125Y124-S129 CarbonylContact C-O 3.59Å; Y124-S129 VanDerWaalsContact CA-O 3.23Å; Y124-S129 WeakPolarHBondContact CA-O 3.29Å; D125-S129 PolarHBondContact N-O 3.27Å; D125-S129 PolarHBondContact OD1-N 3.47Å; D125-S129 WeakPolarHBondContact OD2-CB 3.36Å
130Y97.7Very high95.7Very high99 Ų9940 Ų4039%0.38823%0.229SC..EExtended strand (participates in β ladder)trans-147.3149.9-176.678.3-73.6000112.4A90 S94 Y122 S123 Y124A90-Y130 HydrophobicContact CB-CD2 4.25Å; A90-Y130 HydrophobicContact CB-CE2 3.99Å; S94-Y130 VanDerWaalsContact CB-CD1 3.45Å; S94-Y130 WeakPolarHBondContact OG-CD1 3.45Å; Y122-Y130 AromaticContact CD1-CD2 3.85Å; Y122-Y130 HydrophobicContact CD1-CD2 3.85Å; Y122-Y130 HydrophobicContact CD1-CE2 4.07Å; Y122-Y130 HydrophobicContact CE1-CE2 4.31Å; S123-Y130 WeakPolarHBondContact O-CA 3.48Å; S123-Y130 VanDerWaalsContact O-CB 3.25Å; S123-Y130 WeakPolarHBondContact O-CB 3.45Å; Y124-Y130 HydrophobicContact CD1-CG 4.26Å; Y124-Y130 HydrophobicContact CE1-CD1 4.47Å; Y124-Y130 HydrophobicContact CE1-CD2 4.18Å; Y124-Y130 AromaticContact CE1-CG 3.78Å; Y124-Y130 HydrophobicContact CE1-CG 3.78Å
131E97.1Very high95.6Very high100 Ų10039.2 Ų39.247%0.46722%0.224SC..EExtended strand (participates in β ladder)trans-139.1154.6179.955.2-176.5170.400110.3Y122 S123 E133 R136Y122-E131 VanDerWaalsContact CA-O 3.25Å; Y122-E131 WeakPolarHBondContact CA-O 3.2Å; S123-E131 PolarHBondContact N-O 2.84Å; S123-E131 VanDerWaalsContact N-O 3.12Å; S123-E131 PolarHBondContact O-N 2.97Å; E131-E133 HydrophobicContact CG-CG 3.89Å; E131-R136 IonicContact OE1-NH1 3.37Å; E131-R136 PolarHBondContact OE1-NH1 3.1Å
132S97.3Very high95.4Very high78 Ų7841.1 Ų41.155%0.54524%0.237SC..EExtended strand (participates in β ladder)trans-90.9128.4171.1-172.30000109.4L121L121-S132 WeakPolarHBondContact O-CA 3.41Å; L121-S132 PolarHBondContact O-OG 3.11Å
133E96Very high95.2Very high42 Ų4244 Ų4420%0.19627%0.266CS..EExtended strand (participates in β ladder)trans-131.6160.5-176-63.4178.5119.800110.9L121 S123 E131 R136L121-E133 HydrophobicContact CD2-CB 3.97Å; L121-E133 PolarHBondContact O-N 2.93Å; S123-E133 WeakPolarHBondContact CB-OE2 3.27Å; S123-E133 PolarHBondContact OG-OE2 3.34Å; E131-E133 HydrophobicContact CG-CG 3.89Å; E133-R136 IonicContact OE1-CZ 3.99Å; E133-R136 IonicContact OE1-NH1 3.47Å; E133-R136 PolarHBondContact OE1-NH1 3.35Å; E133-R136 WeakPolarHBondContact OE2-CB 3.24Å; E133-R136 VanDerWaalsContact OE2-CD 3.24Å; E133-R136 WeakPolarHBondContact OE2-CD 3.44Å; E133-R136 WeakPolarHBondContact OE2-CG 3.32Å; E133-R136 IonicContact OE2-CZ 2.77Å; E133-R136 IonicContact OE2-NE 2.75Å; E133-R136 IonicContact OE2-NH1 3.85Å; E133-R136 PolarHBondContact OE2-NH1 2.99Å
134G95.3Very high95.2Very high41 Ų4146.1 Ų46.142%0.42328%0.276SS..SBendtrans-78.9-24.6172.700000113.2A16A16-G134 PolarHBondContact N-O 3.44Å
135Y96.8Very high95.1Very high30 Ų3045.4 Ų45.412%0.11827%0.273CS..EExtended strand (participates in β ladder)trans-165.6150.8179.656.6-90000109.3G14 Q146 L149 D150 V153 G154 K156G14-Y135 CarbonylContact O-C 3.49Å; G14-Y135 WeakPolarHBondContact O-CA 3.41Å; Y135-Q146 VanDerWaalsContact CE2-NE2 3.31Å; Y135-L149 HydrophobicContact CD2-CB 3.47Å; Y135-L149 VanDerWaalsContact CD2-CB 3.47Å; Y135-L149 HydrophobicContact CD2-CD1 4.22Å; Y135-L149 HydrophobicContact CD2-CG 4.33Å; Y135-L149 HydrophobicContact CE2-CB 3.77Å; Y135-L149 HydrophobicContact CG-CB 4.32Å; Y135-D150 WeakPolarHBondContact CE2-OD1 3.47Å; Y135-D150 PolarHBondContact OH-OD1 2.95Å; Y135-V153 HydrophobicContact CD1-CB 3.89Å; Y135-V153 HydrophobicContact CD1-CG1 3.55Å; Y135-V153 HydrophobicContact CE1-CB 4.31Å; Y135-V153 HydrophobicContact CE1-CG1 4.26Å; Y135-V153 HydrophobicContact CG-CB 4.16Å; Y135-V153 HydrophobicContact CG-CG1 4.03Å; Y135-G154 VanDerWaalsContact CE1-CA 3.43Å; Y135-G154 WeakPolarHBondContact OH-CA 3.39Å; Y135-K156 WeakPolarHBondContact OH-CE 3.49Å
136R97.6Very high95.3Very high81 Ų8144.3 Ų44.331%0.30627%0.266SS..EExtended strand (participates in β ladder)trans-157.1142.6177.1-171.962.3170.1-129.9-2.2111.4M13 G14 V110 L121 E131 E133M13-R136 CarbonylContact C-O 3.59Å; M13-R136 WeakPolarHBondContact CA-O 3.47Å; M13-R136 WeakPolarHBondContact CB-O 3.36Å; G14-R136 PolarHBondContact N-O 2.9Å; G14-R136 PolarHBondContact O-N 3.44Å; V110-R136 HydrophobicContact CG2-CG 4.47Å; L121-R136 HydrophobicContact CD2-CB 3.83Å; E131-R136 IonicContact OE1-NH1 3.37Å; E131-R136 PolarHBondContact OE1-NH1 3.1Å; E133-R136 IonicContact OE1-CZ 3.99Å; E133-R136 IonicContact OE1-NH1 3.47Å; E133-R136 PolarHBondContact OE1-NH1 3.35Å; E133-R136 WeakPolarHBondContact OE2-CB 3.24Å; E133-R136 VanDerWaalsContact OE2-CD 3.24Å; E133-R136 WeakPolarHBondContact OE2-CD 3.44Å; E133-R136 WeakPolarHBondContact OE2-CG 3.32Å; E133-R136 IonicContact OE2-CZ 2.77Å; E133-R136 IonicContact OE2-NE 2.75Å; E133-R136 IonicContact OE2-NH1 3.85Å; E133-R136 PolarHBondContact OE2-NH1 2.99Å
137A97.6Very high95.6Very high4 Ų445.4 Ų45.43%0.03327%0.273CS..EExtended strand (participates in β ladder)trans-109.4148.4163.600000111.3V12 M13 L145 Q146 L149V12-A137 CarbonylContact O-C 3.58Å; V12-A137 WeakPolarHBondContact O-CA 3.33Å; M13-A137 HydrophobicContact CB-CB 4.21Å; A137-L145 HydrophobicContact CB-CB 3.4Å; A137-L145 VanDerWaalsContact CB-CB 3.4Å; A137-L145 HydrophobicContact CB-CD2 3.9Å; A137-L145 HydrophobicContact CB-CG 4.31Å; A137-Q146 HydrophobicContact CB-CB 4.42Å; A137-L149 HydrophobicContact CB-CD1 3.98Å
138S96Very high95.7Very high15 Ų1548 Ų4811%0.10528%0.282CS..EExtended strand (participates in β ladder)trans-150.3157.5-176.4-150.40000110.5V12 S108V12-S138 PolarHBondContact N-O 2.85Å; V12-S138 PolarHBondContact O-N 3.36Å; V12-S138 VanDerWaalsContact O-O 3.04Å; S108-S138 VanDerWaalsContact CB-OG 3.29Å; S108-S138 WeakPolarHBondContact CB-OG 3.49Å
139G94.7Very high95.7Very high16 Ų1647.9 Ų47.917%0.16528%0.28CS..EExtended strand (participates in β ladder)trans89.9-163.6-174.400000114.2G10 S141 S142G10-G139 CarbonylContact O-C 3.57Å; G10-G139 WeakPolarHBondContact O-CA 3.4Å; G139-S141 PolarHBondContact O-N 3.13Å; G139-S142 VanDerWaalsContact O-CB 3.29Å; G139-S142 WeakPolarHBondContact O-CB 3.19Å; G139-S142 PolarHBondContact O-N 3.19Å; G139-S142 VanDerWaalsContact O-N 3.16Å; G139-S142 PolarHBondContact O-OG 3.46Å
140S93.5Very high95.6Very high43 Ų4346 Ų4630%0.30126%0.264SS..THydrogen-bonded Turntrans-62.1-40.2-165.963.50000113.2G10 T11 D185G10-S140 PolarHBondContact O-N 2.72Å; T11-S140 PolarHBondContact OG1-OG 2.97Å; S140-D185 VanDerWaalsContact CB-OD2 3.32Å; S140-D185 WeakPolarHBondContact CB-OD2 3.39Å; S140-D185 PolarHBondContact OG-OD2 2.93Å
141S94.6Very high95.3Very high1 Ų143.7 Ų43.71%0.00726%0.262CS..THydrogen-bonded Turntrans-91.88.1-179.4-35.90000113.8T11 G139 A143 I144 L145 D185 C188T11-S141 VanDerWaalsContact OG1-CB 3.24Å; T11-S141 WeakPolarHBondContact OG1-CB 3.29Å; T11-S141 PolarHBondContact OG1-N 3.36Å; T11-S141 PolarHBondContact OG1-OG 3.34Å; G139-S141 PolarHBondContact O-N 3.13Å; S141-A143 PolarHBondContact O-N 3.04Å; S141-A143 VanDerWaalsContact O-N 3.13Å; S141-I144 WeakPolarHBondContact O-CA 3.3Å; S141-I144 WeakPolarHBondContact O-CB 3.44Å; S141-I144 PolarHBondContact O-N 3.28Å; S141-L145 WeakPolarHBondContact O-CD1 3.32Å; S141-L145 PolarHBondContact O-N 3.16Å; S141-D185 WeakPolarHBondContact CA-OD2 3.46Å; S141-D185 WeakPolarHBondContact CB-OD2 3.39Å; S141-D185 PolarHBondContact N-OD2 3.14Å; S141-D185 WeakPolarHBondContact OG-CB 3.36Å; S141-D185 PolarHBondContact OG-OD2 2.86Å; S141-C188 VanDerWaalsContact OG-CB 3.23Å; S141-C188 WeakPolarHBondContact OG-CB 3.47Å
142S95.5Very high94.9Very high39 Ų3941.1 Ų41.127%0.27325%0.254SS..Hα-helixtrans-53.7-38.2-174.555.20000113.9G139 I144 L145 Q146G139-S142 VanDerWaalsContact O-CB 3.29Å; G139-S142 WeakPolarHBondContact O-CB 3.19Å; G139-S142 PolarHBondContact O-N 3.19Å; G139-S142 VanDerWaalsContact O-N 3.16Å; G139-S142 PolarHBondContact O-OG 3.46Å; S142-I144 VanDerWaalsContact C-N 3.27Å; S142-I144 PolarHBondContact O-N 2.82Å; S142-L145 PolarHBondContact O-N 3.37Å; S142-Q146 WeakPolarHBondContact O-CB 3.35Å; S142-Q146 PolarHBondContact O-N 2.87Å
143A94.9Very high94.6Very high82 Ų8238.8 Ų38.868%0.67824%0.236SC*.Hα-helixtrans-66.8-24.1176.400000114S141 P147S141-A143 PolarHBondContact O-N 3.04Å; S141-A143 VanDerWaalsContact O-N 3.13Å; A143-P147 WeakPolarHBondContact O-CD 3.48Å; A143-P147 WeakPolarHBondContact O-CG 3.3Å
144I95.4Very high94.3Very high50 Ų5038.1 Ų38.126%0.25624%0.241SC..Hα-helixtrans-82.4-47.3173.5-61.1163.8000109.3S141 S142 P147 F148 R184 D185S141-I144 WeakPolarHBondContact O-CA 3.3Å; S141-I144 WeakPolarHBondContact O-CB 3.44Å; S141-I144 PolarHBondContact O-N 3.28Å; S142-I144 VanDerWaalsContact C-N 3.27Å; S142-I144 PolarHBondContact O-N 2.82Å; I144-P147 WeakPolarHBondContact O-CD 3.39Å; I144-F148 VanDerWaalsContact O-CD2 3.27Å; I144-F148 WeakPolarHBondContact O-CD2 3.12Å; I144-R184 HydrophobicContact CD1-CB 3.91Å; I144-D185 HydrophobicContact CD1-CB 3.98Å
145L96.2Very high93.8Very high0 Ų038 Ų380%023%0.23CC..Hα-helixtrans-69.6-44.1-174.4-86.953.1000113.5T11 M13 A137 S141 S142 F148 L149 I177 A181T11-L145 HydrophobicContact CG2-CD1 4.26Å; T11-L145 HydrophobicContact CG2-CD2 3.2Å; T11-L145 HydrophobicContact CG2-CG 4.36Å; M13-L145 HydrophobicContact CB-CD2 4.14Å; M13-L145 HydrophobicContact CG-CD2 4.32Å; M13-L145 HydrophobicContact SD-CD2 3.99Å; M13-L145 HydrophobicContact SD-CG 4.44Å; A137-L145 HydrophobicContact CB-CB 3.4Å; A137-L145 VanDerWaalsContact CB-CB 3.4Å; A137-L145 HydrophobicContact CB-CD2 3.9Å; A137-L145 HydrophobicContact CB-CG 4.31Å; S141-L145 WeakPolarHBondContact O-CD1 3.32Å; S141-L145 PolarHBondContact O-N 3.16Å; S142-L145 PolarHBondContact O-N 3.37Å; L145-F148 PolarHBondContact O-N 2.94Å; L145-F148 VanDerWaalsContact O-N 3.11Å; L145-L149 PolarHBondContact O-N 2.81Å; L145-I177 HydrophobicContact CB-CG2 4.19Å; L145-I177 HydrophobicContact CD1-CG2 4.07Å; L145-I177 HydrophobicContact CD2-CG2 4.5Å; L145-I177 HydrophobicContact CG-CG2 3.54Å; L145-A181 HydrophobicContact CD1-CB 3.32Å
146Q96.3Very high93.3Very high37 Ų3743.1 Ų43.117%0.17325%0.253CS..Hα-helixtrans-61.1-41.6-169.4-170.465.743.400113Y135 A137 S142 F148 L149 D150Y135-Q146 VanDerWaalsContact CE2-NE2 3.31Å; A137-Q146 HydrophobicContact CB-CB 4.42Å; S142-Q146 WeakPolarHBondContact O-CB 3.35Å; S142-Q146 PolarHBondContact O-N 2.87Å; Q146-F148 PolarHBondContact O-N 2.76Å; Q146-L149 PolarHBondContact O-N 2.85Å; Q146-D150 PolarHBondContact NE2-OD1 3.31Å; Q146-D150 WeakPolarHBondContact O-CB 3.21Å; Q146-D150 PolarHBondContact O-N 2.94Å
147P94.3Very high92.4Very high76 Ų7644.3 Ų44.349%0.49427%0.27SS..Hα-helixtrans-61-37.9173.4-2635.9000114.2A143 I144 D150 S151A143-P147 WeakPolarHBondContact O-CD 3.48Å; A143-P147 WeakPolarHBondContact O-CG 3.3Å; I144-P147 WeakPolarHBondContact O-CD 3.39Å; P147-D150 PolarHBondContact O-N 2.78Å; P147-S151 PolarHBondContact O-N 3.24Å
148F92.7Very high91.4Very high94 Ų9446.5 Ų46.541%0.41228%0.284SS..Hα-helixtrans-64.6-45175.2-79.8-88.4000110.8I144 L145 Q146 D150 S151 T152 I177I144-F148 VanDerWaalsContact O-CD2 3.27Å; I144-F148 WeakPolarHBondContact O-CD2 3.12Å; L145-F148 PolarHBondContact O-N 2.94Å; L145-F148 VanDerWaalsContact O-N 3.11Å; Q146-F148 PolarHBondContact O-N 2.76Å; F148-D150 VanDerWaalsContact C-N 3.34Å; F148-D150 PolarHBondContact O-N 2.79Å; F148-S151 PolarHBondContact O-N 2.83Å; F148-T152 WeakPolarHBondContact O-CB 3.33Å; F148-T152 WeakPolarHBondContact O-CG2 3.45Å; F148-T152 PolarHBondContact O-N 3.03Å; F148-T152 PolarHBondContact O-OG1 2.81Å; F148-I177 HydrophobicContact CB-CD1 4.03Å; F148-I177 HydrophobicContact CB-CG1 3.95Å; F148-I177 HydrophobicContact CG-CG1 4.46Å
149L94.3Very high90.3Very high0 Ų055.6 Ų55.60%032%0.322CS..Hα-helixtrans-61.6-43176-69.9170000111.8M13 I15 Y135 A137 L145 Q146 S151 T152 V153 G154 I177M13-L149 HydrophobicContact CB-CD1 4.48Å; M13-L149 HydrophobicContact CE-CD1 4.09Å; M13-L149 HydrophobicContact CE-CD2 3.39Å; M13-L149 HydrophobicContact CE-CG 4.12Å; I15-L149 HydrophobicContact CD1-CD2 4.08Å; I15-L149 HydrophobicContact CG1-CD2 4.2Å; Y135-L149 HydrophobicContact CD2-CB 3.47Å; Y135-L149 VanDerWaalsContact CD2-CB 3.47Å; Y135-L149 HydrophobicContact CD2-CD1 4.22Å; Y135-L149 HydrophobicContact CD2-CG 4.33Å; Y135-L149 HydrophobicContact CE2-CB 3.77Å; Y135-L149 HydrophobicContact CG-CB 4.32Å; A137-L149 HydrophobicContact CB-CD1 3.98Å; L145-L149 PolarHBondContact O-N 2.81Å; Q146-L149 PolarHBondContact O-N 2.85Å; L149-S151 VanDerWaalsContact C-N 3.28Å; L149-S151 PolarHBondContact O-N 3.45Å; L149-T152 PolarHBondContact O-N 3.47Å; L149-V153 HydrophobicContact CD2-CG2 3.79Å; L149-V153 WeakPolarHBondContact O-CA 3.5Å; L149-V153 WeakPolarHBondContact O-CB 3.4Å; L149-V153 PolarHBondContact O-N 2.87Å; L149-G154 PolarHBondContact O-N 3.19Å; L149-I177 HydrophobicContact CD2-CD1 3.91Å; L149-I177 HydrophobicContact CG-CD1 4.29Å
150D93.9Very high89.1Confident37 Ų3763.9 Ų63.920%0.19835%0.35CS..Hα-helixtrans-58.7-39.5176.1-85.3-10.1000112.7Y135 Q146 P147 F148 G154 N155 K156Y135-D150 WeakPolarHBondContact CE2-OD1 3.47Å; Y135-D150 PolarHBondContact OH-OD1 2.95Å; Q146-D150 PolarHBondContact NE2-OD1 3.31Å; Q146-D150 WeakPolarHBondContact O-CB 3.21Å; Q146-D150 PolarHBondContact O-N 2.94Å; P147-D150 PolarHBondContact O-N 2.78Å; F148-D150 VanDerWaalsContact C-N 3.34Å; F148-D150 PolarHBondContact O-N 2.79Å; D150-G154 CarbonylContact O-C 3.55Å; D150-G154 WeakPolarHBondContact O-CA 3.41Å; D150-N155 PolarHBondContact O-N 2.97Å; D150-K156 HydrophobicContact CB-CD 3.92Å; D150-K156 HydrophobicContact CB-CG 4.49Å; D150-K156 PolarHBondContact O-N 2.99Å; D150-K156 WeakPolarHBondContact OD1-CE 3.45Å; D150-K156 IonicContact OD1-NZ 3Å; D150-K156 PolarHBondContact OD1-NZ 3.45Å; D150-K156 IonicContact OD2-NZ 3.36Å; D150-K156 PolarHBondContact OD2-NZ 2.82Å
151S90.7Very high87.8Confident51 Ų5170.8 Ų70.836%0.35738%0.377SS..Hα-helixtrans-78.2-39.4179.4-168.90000113.1P147 F148 L149 T157P147-S151 PolarHBondContact O-N 3.24Å; F148-S151 PolarHBondContact O-N 2.83Å; L149-S151 VanDerWaalsContact C-N 3.28Å; L149-S151 PolarHBondContact O-N 3.45Å; S151-T157 PolarHBondContact OG-OG1 3.24Å; S151-T157 VanDerWaalsContact OG-OG1 3.07Å
152T89.3Confident86.5Confident47 Ų4773.4 Ų73.429%0.28839%0.393SS..Hα-helixtrans-99.5-34.8-168.457.10000113.8F148 L149 L173F148-T152 WeakPolarHBondContact O-CB 3.33Å; F148-T152 WeakPolarHBondContact O-CG2 3.45Å; F148-T152 PolarHBondContact O-N 3.03Å; F148-T152 PolarHBondContact O-OG1 2.81Å; L149-T152 PolarHBondContact O-N 3.47Å; T152-L173 HydrophobicContact CG2-CD1 4.07Å; T152-L173 WeakPolarHBondContact OG1-CD2 3.23Å
153V91.2Very high85.3Confident28 Ų2875.7 Ų75.717%0.1741%0.409CS..THydrogen-bonded Turntrans-99.2-48.9177.8-171.50000110.3I15 Y135 L149 N155 L165 L173I15-V153 HydrophobicContact CD1-CG2 4.08Å; I15-V153 HydrophobicContact CG2-CG1 4.18Å; Y135-V153 HydrophobicContact CD1-CB 3.89Å; Y135-V153 HydrophobicContact CD1-CG1 3.55Å; Y135-V153 HydrophobicContact CE1-CB 4.31Å; Y135-V153 HydrophobicContact CE1-CG1 4.26Å; Y135-V153 HydrophobicContact CG-CB 4.16Å; Y135-V153 HydrophobicContact CG-CG1 4.03Å; L149-V153 HydrophobicContact CD2-CG2 3.79Å; L149-V153 WeakPolarHBondContact O-CA 3.5Å; L149-V153 WeakPolarHBondContact O-CB 3.4Å; L149-V153 PolarHBondContact O-N 2.87Å; V153-N155 VanDerWaalsContact C-N 3.31Å; V153-N155 PolarHBondContact O-ND2 2.95Å; V153-N155 VanDerWaalsContact O-ND2 3.16Å; V153-L165 HydrophobicContact CB-CD1 4.4Å; V153-L165 HydrophobicContact CG1-CD1 4.36Å; V153-L165 HydrophobicContact CG2-CD1 3.77Å; V153-L173 HydrophobicContact CG2-CD2 3.77Å
154G89.7Confident84.5Confident29 Ų2980.2 Ų80.230%0.29941%0.408SS..SBendtrans-75.1-19.4-179.900000114.3Y135 L149 D150 K156Y135-G154 VanDerWaalsContact CE1-CA 3.43Å; Y135-G154 WeakPolarHBondContact OH-CA 3.39Å; L149-G154 PolarHBondContact O-N 3.19Å; D150-G154 CarbonylContact O-C 3.55Å; D150-G154 WeakPolarHBondContact O-CA 3.41Å; G154-K156 PolarHBondContact O-N 3.41Å; G154-K156 VanDerWaalsContact O-N 3.12Å
155N85.7Confident84.2Confident38 Ų3879.5 Ų79.520%0.20341%0.405CS..  trans52.228.5-176.6-62.8-66.9000113.8D150 V153 T157 S158 V162D150-N155 PolarHBondContact O-N 2.97Å; V153-N155 VanDerWaalsContact C-N 3.31Å; V153-N155 PolarHBondContact O-ND2 2.95Å; V153-N155 VanDerWaalsContact O-ND2 3.16Å; N155-T157 PolarHBondContact O-N 3.12Å; N155-T157 VanDerWaalsContact O-N 3.08Å; N155-S158 PolarHBondContact O-N 2.93Å; N155-S158 VanDerWaalsContact O-N 3.15Å; N155-V162 WeakPolarHBondContact ND2-CB 3.49Å; N155-V162 VanDerWaalsContact OD1-CB 3.28Å; N155-V162 WeakPolarHBondContact OD1-CB 3.45Å; N155-V162 WeakPolarHBondContact OD1-CG2 3.47Å
156K85Confident84Confident138 Ų13883.2 Ų83.260%0.642%0.424SS*.THydrogen-bonded Turntrans-62.4-21.5-173.7-69.3-174.6-1791650113.7Y135 D150 G154Y135-K156 WeakPolarHBondContact OH-CE 3.49Å; D150-K156 HydrophobicContact CB-CD 3.92Å; D150-K156 HydrophobicContact CB-CG 4.49Å; D150-K156 PolarHBondContact O-N 2.99Å; D150-K156 WeakPolarHBondContact OD1-CE 3.45Å; D150-K156 IonicContact OD1-NZ 3Å; D150-K156 PolarHBondContact OD1-NZ 3.45Å; D150-K156 IonicContact OD2-NZ 3.36Å; D150-K156 PolarHBondContact OD2-NZ 2.82Å; G154-K156 PolarHBondContact O-N 3.41Å; G154-K156 VanDerWaalsContact O-N 3.12Å
157T79.1Confident83.9Confident106 Ų10684.7 Ų84.765%0.6543%0.43SS*.THydrogen-bonded Turntrans-109.2-10.7-179.353.50000113.3S151 N155S151-T157 PolarHBondContact OG-OG1 3.24Å; S151-T157 VanDerWaalsContact OG-OG1 3.07Å; N155-T157 PolarHBondContact O-N 3.12Å; N155-T157 VanDerWaalsContact O-N 3.08Å
158S76.2Confident83.9Confident49 Ų4986 Ų8634%0.34343%0.43SS..  trans-79.3135.5-177.4-174.50000110.8N155 Y160N155-S158 PolarHBondContact O-N 2.93Å; N155-S158 VanDerWaalsContact O-N 3.15Å; S158-Y160 PolarHBondContact OG-N 3.49Å; S158-Y160 VanDerWaalsContact OG-N 3.17Å; S158-Y160 PolarHBondContact OG-O 3.07Å
159K72.4Confident84Confident207 Ų20784.3 Ų84.390%0.943%0.427SS*.SBendtrans-79.3-10.5170.5-66.8-174.7178.8-178.80112.8
160Y69.5Low84.1Confident190 Ų19084.3 Ų84.375%0.74543%0.427SS*.SBendtrans-108.2145.9-175.2-57.7-72.8000110.9S158 V162S158-Y160 PolarHBondContact OG-N 3.49Å; S158-Y160 VanDerWaalsContact OG-N 3.17Å; S158-Y160 PolarHBondContact OG-O 3.07Å; Y160-V162 PolarHBondContact O-N 2.93Å; Y160-V162 VanDerWaalsContact O-N 3.15Å
161H66.5Low84.3Confident187 Ų18783.5 Ų83.587%0.86642%0.424SS*.  trans-67112.2168.2-17277.5000108.7
162V67.6Low84.5Confident57 Ų5788 Ų8835%0.34544%0.437SS..PPolyproline II helixtrans-98.1129.3171.8-174.20000107.1N155 Y160N155-V162 WeakPolarHBondContact ND2-CB 3.49Å; N155-V162 VanDerWaalsContact OD1-CB 3.28Å; N155-V162 WeakPolarHBondContact OD1-CB 3.45Å; N155-V162 WeakPolarHBondContact OD1-CG2 3.47Å; Y160-V162 PolarHBondContact O-N 2.93Å; Y160-V162 VanDerWaalsContact O-N 3.15Å
163S71.1Confident84.8Confident87 Ų8787 Ų8761%0.60843%0.43SS*.PPolyproline II helixtrans-58150.8173.549.30000110.3L165S163-L165 PolarHBondContact O-N 3.28Å
164R78.2Confident85.1Confident177 Ų17785.7 Ų85.767%0.66842%0.422SS*.PPolyproline II helixtrans-54.3139.1168.4-74.5-176.9171.7-166.1-5.5109.6N18N18-R164 WeakPolarHBondContact OD1-CD 3.46Å; N18-R164 PolarHBondContact OD1-NH1 3.35Å
165L87.8Confident85.4Confident34 Ų3486.3 Ų86.318%0.17842%0.417CS..PPolyproline II helixtrans-63.3135.4-177.8-62.3174.7000110.5F20 V153 S163 T169 A170 L173F20-L165 WeakPolarHBondContact CE1-O 3.35Å; V153-L165 HydrophobicContact CB-CD1 4.4Å; V153-L165 HydrophobicContact CG1-CD1 4.36Å; V153-L165 HydrophobicContact CG2-CD1 3.77Å; S163-L165 PolarHBondContact O-N 3.28Å; L165-T169 HydrophobicContact CD2-CG2 3.85Å; L165-A170 HydrophobicContact CB-CB 4.39Å; L165-L173 HydrophobicContact CD1-CD2 3.61Å
166D92.4Very high85.9Confident78 Ų7888.8 Ų88.842%0.41743%0.43SS..PPolyproline II helixtrans-69.2164.616266.383000110.5E168 T169 A170D166-E168 PolarHBondContact O-N 3.24Å; D166-E168 WeakPolarHBondContact OD1-CB 3.45Å; D166-E168 PolarHBondContact OD1-N 3.03Å; D166-E168 VanDerWaalsContact OD1-N 3.13Å; D166-T169 VanDerWaalsContact CG-OG1 3.24Å; D166-T169 PolarHBondContact O-N 3.48Å; D166-T169 WeakPolarHBondContact OD1-CB 3.45Å; D166-T169 PolarHBondContact OD1-N 3.35Å; D166-T169 PolarHBondContact OD1-OG1 3.32Å; D166-T169 VanDerWaalsContact OD1-OG1 3.07Å; D166-T169 WeakPolarHBondContact OD2-CB 3.5Å; D166-T169 PolarHBondContact OD2-OG1 2.99Å; D166-A170 WeakPolarHBondContact O-CB 3.46Å; D166-A170 PolarHBondContact O-N 3.16Å
167K94.4Very high86.5Confident68 Ų6882.4 Ų82.430%0.29640%0.402SS..Hα-helixtrans-60.6-46.6-174.8-176.1-173.869.2-164.70112F20 A170 V171 T196 T198F20-K167 HydrophobicContact CB-CG 4.39Å; F20-K167 HydrophobicContact CD1-CB 3.8Å; F20-K167 HydrophobicContact CD1-CG 4.31Å; F20-K167 HydrophobicContact CD2-CB 4.46Å; F20-K167 HydrophobicContact CD2-CG 4.23Å; F20-K167 HydrophobicContact CE1-CB 3.97Å; F20-K167 HydrophobicContact CG-CB 4.07Å; F20-K167 HydrophobicContact CG-CG 4.06Å; F20-K167 HydrophobicContact CZ-CB 4.39Å; K167-A170 PolarHBondContact O-N 2.94Å; K167-V171 WeakPolarHBondContact O-CG2 3.32Å; K167-V171 PolarHBondContact O-N 3.46Å; K167-T196 HydrophobicContact CD-CG2 3.73Å; K167-T196 HydrophobicContact CG-CG2 3.68Å; K167-T198 HydrophobicContact CD-CG2 3.76Å
168E95.1Very high87.4Confident103 Ų10377.3 Ų77.348%0.48137%0.371SS..Hα-helixtrans-64.9-41.8-177.2-69.267.9-153.300111.3D166 V171 K172D166-E168 PolarHBondContact O-N 3.24Å; D166-E168 WeakPolarHBondContact OD1-CB 3.45Å; D166-E168 PolarHBondContact OD1-N 3.03Å; D166-E168 VanDerWaalsContact OD1-N 3.13Å; E168-V171 PolarHBondContact O-N 3.15Å; E168-K172 WeakPolarHBondContact O-CG 3.23Å; E168-K172 PolarHBondContact O-N 3.1Å
169T94.6Very high88.4Confident59 Ų5978.2 Ų78.236%0.36237%0.371SS..Hα-helixtrans-65.7-41.1174.5-58.90000111.2L165 D166 V171 K172 L173L165-T169 HydrophobicContact CD2-CG2 3.85Å; D166-T169 VanDerWaalsContact CG-OG1 3.24Å; D166-T169 PolarHBondContact O-N 3.48Å; D166-T169 WeakPolarHBondContact OD1-CB 3.45Å; D166-T169 PolarHBondContact OD1-N 3.35Å; D166-T169 PolarHBondContact OD1-OG1 3.32Å; D166-T169 VanDerWaalsContact OD1-OG1 3.07Å; D166-T169 WeakPolarHBondContact OD2-CB 3.5Å; D166-T169 PolarHBondContact OD2-OG1 2.99Å; T169-V171 VanDerWaalsContact C-N 3.35Å; T169-V171 PolarHBondContact O-N 3.33Å; T169-K172 PolarHBondContact O-N 3.02Å; T169-L173 VanDerWaalsContact O-CB 3.32Å; T169-L173 WeakPolarHBondContact O-CB 3.24Å; T169-L173 PolarHBondContact O-N 2.56Å
170A96.1Very high89.5Confident0 Ų070.4 Ų70.40%034%0.343CS..Hα-helixtrans-62.8-38.4177.100000112.8I15 F20 L22 L165 D166 K167 T174I15-A170 HydrophobicContact CD1-CB 4.45Å; F20-A170 HydrophobicContact CE2-CB 3.78Å; F20-A170 HydrophobicContact CZ-CB 3.66Å; L22-A170 HydrophobicContact CD1-CB 4.22Å; L165-A170 HydrophobicContact CB-CB 4.39Å; D166-A170 WeakPolarHBondContact O-CB 3.46Å; D166-A170 PolarHBondContact O-N 3.16Å; K167-A170 PolarHBondContact O-N 2.94Å; A170-T174 WeakPolarHBondContact O-CB 3.31Å; A170-T174 PolarHBondContact O-N 2.72Å; A170-T174 PolarHBondContact O-OG1 3.29Å
171V97.3Very high90.7Very high21 Ų2161.3 Ų61.313%0.12731%0.307CS..Hα-helixtrans-64.2-47.2175.3172.30000111.3L22 K167 E168 T169 T174 H175 I194 V205 Y207L22-V171 HydrophobicContact CD1-CB 4.36Å; L22-V171 HydrophobicContact CD1-CG2 3.65Å; K167-V171 WeakPolarHBondContact O-CG2 3.32Å; K167-V171 PolarHBondContact O-N 3.46Å; E168-V171 PolarHBondContact O-N 3.15Å; T169-V171 VanDerWaalsContact C-N 3.35Å; T169-V171 PolarHBondContact O-N 3.33Å; V171-T174 WeakPolarHBondContact O-CB 3.2Å; V171-T174 PolarHBondContact O-N 2.79Å; V171-H175 PolarHBondContact O-N 2.91Å; V171-H175 VanDerWaalsContact O-N 3.1Å; V171-I194 HydrophobicContact CG1-CD1 4.23Å; V171-I194 HydrophobicContact CG2-CG2 4.37Å; V171-V205 HydrophobicContact CG1-CG2 4.28Å; V171-Y207 HydrophobicContact CG1-CE2 4.27Å
172K96.1Very high92.2Very high145 Ų14552.7 Ų52.763%0.6327%0.269SS*.Hα-helixtrans-61.3-48.8178.1-70.6176.4-176.91760111.8E168 T169 T174 H175 D176E168-K172 WeakPolarHBondContact O-CG 3.23Å; E168-K172 PolarHBondContact O-N 3.1Å; T169-K172 PolarHBondContact O-N 3.02Å; K172-T174 VanDerWaalsContact C-N 3.29Å; K172-T174 PolarHBondContact O-N 3.04Å; K172-H175 WeakPolarHBondContact O-CB 3.43Å; K172-H175 PolarHBondContact O-N 3.42Å; K172-H175 VanDerWaalsContact O-N 3.15Å; K172-D176 PolarHBondContact O-N 3.45Å
173L95.2Very high93.5Very high27 Ų2755 Ų5514%0.14128%0.276CS..Hα-helixtrans-58.1-43177.6177.566.7000111.7T152 V153 L165 T169 H175 D176 I177T152-L173 HydrophobicContact CG2-CD1 4.07Å; T152-L173 WeakPolarHBondContact OG1-CD2 3.23Å; V153-L173 HydrophobicContact CG2-CD2 3.77Å; L165-L173 HydrophobicContact CD1-CD2 3.61Å; T169-L173 VanDerWaalsContact O-CB 3.32Å; T169-L173 WeakPolarHBondContact O-CB 3.24Å; T169-L173 PolarHBondContact O-N 2.56Å; L173-H175 VanDerWaalsContact C-N 3.34Å; L173-H175 PolarHBondContact O-N 3.2Å; L173-D176 PolarHBondContact O-N 2.74Å; L173-I177 HydrophobicContact CD1-CD1 4Å; L173-I177 HydrophobicContact CD1-CG1 4.29Å; L173-I177 HydrophobicContact CD2-CD1 4.48Å; L173-I177 HydrophobicContact CG-CD1 3.83Å; L173-I177 HydrophobicContact CG-CG1 4.47Å; L173-I177 WeakPolarHBondContact O-CB 3.18Å; L173-I177 VanDerWaalsContact O-CG1 3.24Å; L173-I177 WeakPolarHBondContact O-CG1 3.26Å; L173-I177 PolarHBondContact O-N 3Å
174T97.2Very high94.6Very high0 Ų061 Ų610%029%0.285CS..Hα-helixtrans-58.3-47.9176.8-62.40000110.7M13 L22 A24 A170 V171 K172 D176 I177 F178 I194M13-T174 HydrophobicContact CE-CG2 4.09Å; M13-T174 HydrophobicContact CG-CG2 4.42Å; M13-T174 HydrophobicContact SD-CG2 3.98Å; L22-T174 HydrophobicContact CD2-CG2 4.06Å; L22-T174 WeakPolarHBondContact CD2-OG1 3.18Å; A24-T174 HydrophobicContact CB-CG2 3.48Å; A24-T174 VanDerWaalsContact CB-CG2 3.48Å; A170-T174 WeakPolarHBondContact O-CB 3.31Å; A170-T174 PolarHBondContact O-N 2.72Å; A170-T174 PolarHBondContact O-OG1 3.29Å; V171-T174 WeakPolarHBondContact O-CB 3.2Å; V171-T174 PolarHBondContact O-N 2.79Å; K172-T174 VanDerWaalsContact C-N 3.29Å; K172-T174 PolarHBondContact O-N 3.04Å; T174-D176 PolarHBondContact O-N 3.22Å; T174-I177 PolarHBondContact O-N 2.83Å; T174-F178 HydrophobicContact CG2-CD2 3.9Å; T174-F178 HydrophobicContact CG2-CE2 3.94Å; T174-F178 WeakPolarHBondContact O-CD2 3.41Å; T174-F178 PolarHBondContact O-N 3.28Å; T174-I194 HydrophobicContact CG2-CD1 3.77Å; T174-I194 HydrophobicContact CG2-CG1 4.09Å
175H96.8Very high95.4Very high42 Ų4253.6 Ų53.619%0.19426%0.258CS..Hα-helixtrans-59.4-46.8177.4177.5-120.2000112.4V171 K172 L173 I177 F178 I179 I194 Y207V171-H175 PolarHBondContact O-N 2.91Å; V171-H175 VanDerWaalsContact O-N 3.1Å; K172-H175 WeakPolarHBondContact O-CB 3.43Å; K172-H175 PolarHBondContact O-N 3.42Å; K172-H175 VanDerWaalsContact O-N 3.15Å; L173-H175 VanDerWaalsContact C-N 3.34Å; L173-H175 PolarHBondContact O-N 3.2Å; H175-I177 VanDerWaalsContact C-N 3.3Å; H175-I177 PolarHBondContact O-N 2.95Å; H175-F178 PolarHBondContact O-N 2.85Å; H175-F178 VanDerWaalsContact O-N 3.16Å; H175-I179 VanDerWaalsContact CE1-CD1 3.45Å; H175-I179 WeakPolarHBondContact CE1-CD1 3.43Å; H175-I179 WeakPolarHBondContact O-CG1 3.16Å; H175-I179 PolarHBondContact O-N 3.2Å; H175-I194 HydrophobicContact CB-CD1 4.31Å; H175-Y207 HydrophobicContact CB-CD2 4.37Å; H175-Y207 WeakPolarHBondContact CD2-CB 3.33Å; H175-Y207 AromaticContact CD2-CD2 3.91Å; H175-Y207 AromaticContact CD2-CG 3.69Å; H175-Y207 WeakPolarHBondContact NE2-CB 3.35Å; H175-Y207 AromaticContact NE2-CG 3.89Å
176D96.1Very high95.7Very high90 Ų9056.8 Ų56.848%0.48128%0.275SS..Hα-helixtrans-61.3-37.9179.1-65.7-19.6000112.5K172 L173 T174 I179 S180K172-D176 PolarHBondContact O-N 3.45Å; L173-D176 PolarHBondContact O-N 2.74Å; T174-D176 PolarHBondContact O-N 3.22Å; D176-I179 PolarHBondContact O-N 2.87Å; D176-S180 PolarHBondContact O-N 3.3Å; D176-S180 VanDerWaalsContact O-N 3.07Å; D176-S180 PolarHBondContact O-OG 3.07Å
177I96.4Very high95.8Very high3 Ų354 Ų542%0.01526%0.259CS..Hα-helixtrans-65.7-43.7175.7-71.3171.5000110.8M13 L145 F148 L149 L173 T174 H175 S180 A181M13-I177 HydrophobicContact CE-CD1 4.28Å; M13-I177 HydrophobicContact SD-CG2 4.08Å; L145-I177 HydrophobicContact CB-CG2 4.19Å; L145-I177 HydrophobicContact CD1-CG2 4.07Å; L145-I177 HydrophobicContact CD2-CG2 4.5Å; L145-I177 HydrophobicContact CG-CG2 3.54Å; F148-I177 HydrophobicContact CB-CD1 4.03Å; F148-I177 HydrophobicContact CB-CG1 3.95Å; F148-I177 HydrophobicContact CG-CG1 4.46Å; L149-I177 HydrophobicContact CD2-CD1 3.91Å; L149-I177 HydrophobicContact CG-CD1 4.29Å; L173-I177 HydrophobicContact CD1-CD1 4Å; L173-I177 HydrophobicContact CD1-CG1 4.29Å; L173-I177 HydrophobicContact CD2-CD1 4.48Å; L173-I177 HydrophobicContact CG-CD1 3.83Å; L173-I177 HydrophobicContact CG-CG1 4.47Å; L173-I177 WeakPolarHBondContact O-CB 3.18Å; L173-I177 VanDerWaalsContact O-CG1 3.24Å; L173-I177 WeakPolarHBondContact O-CG1 3.26Å; L173-I177 PolarHBondContact O-N 3Å; T174-I177 PolarHBondContact O-N 2.83Å; H175-I177 VanDerWaalsContact C-N 3.3Å; H175-I177 PolarHBondContact O-N 2.95Å; I177-S180 WeakPolarHBondContact O-CB 3.38Å; I177-S180 PolarHBondContact O-N 3.31Å; I177-A181 WeakPolarHBondContact O-CB 3.36Å; I177-A181 PolarHBondContact O-N 3.46Å
178F97.5Very high95.8Very high0 Ų050.9 Ų50.90%025%0.246CC..Hα-helixtrans-67.8-34.8177.3-90.4-86000113T11 M13 A24 D26 T174 H175 S180 A181 A182 V192 L209T11-F178 HydrophobicContact CG2-CE1 3.83Å; T11-F178 HydrophobicContact CG2-CZ 4.18Å; M13-F178 HydrophobicContact CG-CD2 4.46Å; M13-F178 HydrophobicContact CG-CE2 3.47Å; M13-F178 VanDerWaalsContact CG-CE2 3.47Å; M13-F178 HydrophobicContact CG-CZ 3.97Å; M13-F178 HydrophobicContact SD-CD2 3.91Å; M13-F178 HydrophobicContact SD-CE2 3.47Å; M13-F178 WeakPolarHBondContact SD-CE2 3.32Å; M13-F178 HydrophobicContact SD-CZ 4.35Å; A24-F178 HydrophobicContact CB-CD2 4.46Å; A24-F178 HydrophobicContact CB-CE2 3.57Å; A24-F178 HydrophobicContact CB-CZ 4.11Å; D26-F178 HydrophobicContact CB-CD1 4.43Å; D26-F178 HydrophobicContact CB-CE1 4.15Å; T174-F178 HydrophobicContact CG2-CD2 3.9Å; T174-F178 HydrophobicContact CG2-CE2 3.94Å; T174-F178 WeakPolarHBondContact O-CD2 3.41Å; T174-F178 PolarHBondContact O-N 3.28Å; H175-F178 PolarHBondContact O-N 2.85Å; H175-F178 VanDerWaalsContact O-N 3.16Å; F178-S180 VanDerWaalsContact C-N 3.33Å; F178-A181 PolarHBondContact O-N 3.27Å; F178-A182 WeakPolarHBondContact O-CB 3.37Å; F178-A182 PolarHBondContact O-N 3.12Å; F178-V192 HydrophobicContact CB-CB 4.18Å; F178-V192 HydrophobicContact CB-CG1 4.28Å; F178-V192 HydrophobicContact CB-CG2 4.19Å; F178-V192 HydrophobicContact CD1-CB 4.19Å; F178-V192 HydrophobicContact CD1-CG2 3.9Å; F178-V192 HydrophobicContact CD2-CB 4.41Å; F178-V192 HydrophobicContact CD2-CG2 3.54Å; F178-V192 HydrophobicContact CE1-CG2 4.1Å; F178-V192 HydrophobicContact CE2-CG2 3.73Å; F178-V192 HydrophobicContact CG-CB 4.02Å; F178-V192 HydrophobicContact CG-CG2 3.61Å; F178-V192 HydrophobicContact CZ-CG2 4.02Å; F178-L209 HydrophobicContact CB-CD1 4.29Å; F178-L209 HydrophobicContact CB-CD2 4.12Å; F178-L209 HydrophobicContact CD1-CD1 4.35Å
179I97Very high95.9Very high67 Ų6746 Ų4634%0.34422%0.223SC..Hα-helixtrans-57.6-51.3169.7-69.6170.5000109.4H175 D176 A181 A182 E183 L209H175-I179 VanDerWaalsContact CE1-CD1 3.45Å; H175-I179 WeakPolarHBondContact CE1-CD1 3.43Å; H175-I179 WeakPolarHBondContact O-CG1 3.16Å; H175-I179 PolarHBondContact O-N 3.2Å; D176-I179 PolarHBondContact O-N 2.87Å; I179-A181 PolarHBondContact O-N 2.86Å; I179-A182 PolarHBondContact O-N 2.97Å; I179-E183 WeakPolarHBondContact O-CG 3.45Å; I179-E183 PolarHBondContact O-N 3.26Å; I179-L209 HydrophobicContact CG1-CD2 4.05Å
180S95.4Very high96Very high43 Ų4343.4 Ų43.430%0.30121%0.207SC..Hα-helixtrans-60.3-36.1-179.2-580000112.6D176 I177 F178D176-S180 PolarHBondContact O-N 3.3Å; D176-S180 VanDerWaalsContact O-N 3.07Å; D176-S180 PolarHBondContact O-OG 3.07Å; I177-S180 WeakPolarHBondContact O-CB 3.38Å; I177-S180 PolarHBondContact O-N 3.31Å; F178-S180 VanDerWaalsContact C-N 3.33Å
181A96.5Very high96.1Very high0 Ų045 Ų450%022%0.218CC..Hα-helixtrans-68.4-47.6175.900000112L145 I177 F178 I179 E183 R184 D185L145-A181 HydrophobicContact CD1-CB 3.32Å; I177-A181 WeakPolarHBondContact O-CB 3.36Å; I177-A181 PolarHBondContact O-N 3.46Å; F178-A181 PolarHBondContact O-N 3.27Å; I179-A181 PolarHBondContact O-N 2.86Å; A181-E183 PolarHBondContact O-N 2.81Å; A181-R184 PolarHBondContact O-N 3.2Å; A181-D185 PolarHBondContact O-N 3.07Å
182A96.4Very high96.1Very high6 Ų644 Ų445%0.0521%0.212CC..Hα-helixtrans-59.6-34.9178.500000111.2F178 I179 R184 C188 L209 R210F178-A182 WeakPolarHBondContact O-CB 3.37Å; F178-A182 PolarHBondContact O-N 3.12Å; I179-A182 PolarHBondContact O-N 2.97Å; A182-R184 PolarHBondContact O-N 2.9Å; A182-R184 VanDerWaalsContact O-N 3.12Å; A182-C188 WeakPolarHBondContact CA-O 3.1Å; A182-C188 WeakPolarHBondContact CB-O 3.48Å; A182-L209 HydrophobicContact CB-CB 4.3Å; A182-L209 HydrophobicContact CB-CD1 4.36Å; A182-R210 HydrophobicContact CB-CG 4.03Å; A182-R210 WeakPolarHBondContact O-CD 3.38Å
183E96.1Very high96.2Very high106 Ų10637.7 Ų37.750%0.49519%0.185SC..THydrogen-bonded Turntrans-62.1-17.6175-71.4-56.7112.500115.1I179 A181 R210I179-E183 WeakPolarHBondContact O-CG 3.45Å; I179-E183 PolarHBondContact O-N 3.26Å; A181-E183 PolarHBondContact O-N 2.81Å; E183-R210 IonicContact OE1-CZ 2.85Å; E183-R210 IonicContact OE1-NE 3.5Å; E183-R210 IonicContact OE1-NH1 3.73Å; E183-R210 PolarHBondContact OE1-NH1 2.85Å; E183-R210 IonicContact OE2-NH1 3.79Å; E183-R210 PolarHBondContact OE2-NH1 3.04Å
184R94.8Very high96.4Very high211 Ų21136.4 Ų36.480%0.79618%0.178SC*.THydrogen-bonded Turntrans-127-27.3-171.4-65.5-60.8-175.6176.1-1.5114.7I144 A181 A182I144-R184 HydrophobicContact CD1-CB 3.91Å; A181-R184 PolarHBondContact O-N 3.2Å; A182-R184 PolarHBondContact O-N 2.9Å; A182-R184 VanDerWaalsContact O-N 3.12Å
185D94.5Very high96.4Very high22 Ų2236.4 Ų36.412%0.11818%0.178CC..  trans-108.5113179.1-177.83.6000110.4S140 S141 I144 A181 Q187 C188S140-D185 VanDerWaalsContact CB-OD2 3.32Å; S140-D185 WeakPolarHBondContact CB-OD2 3.39Å; S140-D185 PolarHBondContact OG-OD2 2.93Å; S141-D185 WeakPolarHBondContact CA-OD2 3.46Å; S141-D185 WeakPolarHBondContact CB-OD2 3.39Å; S141-D185 PolarHBondContact N-OD2 3.14Å; S141-D185 WeakPolarHBondContact OG-CB 3.36Å; S141-D185 PolarHBondContact OG-OD2 2.86Å; I144-D185 HydrophobicContact CD1-CB 3.98Å; A181-D185 PolarHBondContact O-N 3.07Å; D185-Q187 PolarHBondContact O-N 3.27Å; D185-Q187 VanDerWaalsContact O-N 3.14Å; D185-Q187 WeakPolarHBondContact OD1-CB 3.43Å; D185-Q187 PolarHBondContact OD1-N 2.92Å; D185-C188 HydrophobicContact CB-CB 4.11Å; D185-C188 PolarHBondContact O-N 2.68Å
186I94.2Very high96.5Very high101 Ų10134.5 Ų34.552%0.51817%0.17SC..THydrogen-bonded Turntrans-60.3-22.7178.664.1-178.9000113.2R28 D33R28-I186 PolarHBondContact NH1-O 2.93Å; D33-I186 HydrophobicContact CB-CD1 4.03Å; D33-I186 WeakPolarHBondContact O-CD1 3.46Å
187Q94.2Very high96.6Very high21 Ų2130.5 Ų30.510%0.09815%0.148CC..THydrogen-bonded Turntrans-87.4-11.1179.8-60.9-174.6-9.600113.1G9 D33 D185G9-Q187 VanDerWaalsContact CA-OE1 3.31Å; D33-Q187 PolarHBondContact OD1-NE2 3.03Å; D185-Q187 PolarHBondContact O-N 3.27Å; D185-Q187 VanDerWaalsContact O-N 3.14Å; D185-Q187 WeakPolarHBondContact OD1-CB 3.43Å; D185-Q187 PolarHBondContact OD1-N 2.92Å
188C95.2Very high96.6Very high1 Ų131.4 Ų31.41%0.00715%0.154CC..SBendtrans-105.1118.9178.1177.30000110.3S141 A182 D185S141-C188 VanDerWaalsContact OG-CB 3.23Å; S141-C188 WeakPolarHBondContact OG-CB 3.47Å; A182-C188 WeakPolarHBondContact CA-O 3.1Å; A182-C188 WeakPolarHBondContact CB-O 3.48Å; D185-C188 HydrophobicContact CB-CB 4.11Å; D185-C188 PolarHBondContact O-N 2.68Å
189G95.9Very high96.4Very high0 Ų038.7 Ų38.70%019%0.186CC..  trans175.5-159177.800000114.8S191G189-S191 VanDerWaalsContact C-N 3.27Å; G189-S191 PolarHBondContact O-N 3.33Å
190D97.2Very high96.3Very high5 Ų543.3 Ų43.33%0.02721%0.211CC..SBendtrans67.2-71-174-63-62000114.1R28 R39 L209 R210R28-D190 VanDerWaalsContact CB-OD2 3.27Å; R28-D190 WeakPolarHBondContact CB-OD2 3.43Å; R28-D190 WeakPolarHBondContact CG-OD2 3.08Å; R28-D190 IonicContact CZ-OD2 3.75Å; R28-D190 IonicContact NE-OD2 2.89Å; R28-D190 PolarHBondContact NE-OD2 2.96Å; R28-D190 IonicContact NH2-OD1 2.7Å; R28-D190 IonicContact NH2-OD2 3.94Å; R39-D190 HydrophobicContact CB-CB 4.04Å; R39-D190 VanDerWaalsContact CB-CG 3.47Å; R39-D190 WeakPolarHBondContact CD-OD1 3.33Å; R39-D190 WeakPolarHBondContact CG-OD1 3.34Å; R39-D190 WeakPolarHBondContact CG-OD2 3.27Å; R39-D190 IonicContact CZ-OD1 3.67Å; R39-D190 IonicContact NE-OD1 3.93Å; R39-D190 IonicContact NH1-OD1 2.65Å; R39-D190 PolarHBondContact NH1-OD1 3.39Å; R39-D190 IonicContact NH1-OD2 3.82Å; R39-D190 WeakPolarHBondContact O-CB 3.25Å; D190-L209 PolarHBondContact O-N 2.84Å; D190-R210 PolarHBondContact N-O 2.93Å
191S97.9Very high96.2Very high33 Ų3342.9 Ų42.923%0.23121%0.213CC..EExtended strand (participates in β ladder)trans-149.7157.1176.1-620000110.1D26 T27 G189 Y207D26-S191 CarbonylContact C-O 3.43Å; D26-S191 WeakPolarHBondContact CA-O 3.43Å; T27-S191 PolarHBondContact N-O 2.8Å; T27-S191 WeakPolarHBondContact OG1-CB 3.48Å; T27-S191 PolarHBondContact OG1-N 3.3Å; T27-S191 PolarHBondContact OG1-O 2.83Å; G189-S191 VanDerWaalsContact C-N 3.27Å; G189-S191 PolarHBondContact O-N 3.33Å; S191-Y207 CarbonylContact C-O 3.55Å; S191-Y207 VanDerWaalsContact CA-O 3.25Å; S191-Y207 WeakPolarHBondContact CA-O 3.36Å; S191-Y207 WeakPolarHBondContact CB-O 3.32Å
192V98.1Very high96.2Very high0 Ų046.6 Ų46.60%023%0.233CC..EExtended strand (participates in β ladder)trans-111.4130164.857.70000109.3A24 S25 F178 I194 S206 Y207 L209A24-V192 HydrophobicContact CB-CG2 4.13Å; S25-V192 WeakPolarHBondContact O-CA 3.17Å; F178-V192 HydrophobicContact CB-CB 4.18Å; F178-V192 HydrophobicContact CB-CG1 4.28Å; F178-V192 HydrophobicContact CB-CG2 4.19Å; F178-V192 HydrophobicContact CD1-CB 4.19Å; F178-V192 HydrophobicContact CD1-CG2 3.9Å; F178-V192 HydrophobicContact CD2-CB 4.41Å; F178-V192 HydrophobicContact CD2-CG2 3.54Å; F178-V192 HydrophobicContact CE1-CG2 4.1Å; F178-V192 HydrophobicContact CE2-CG2 3.73Å; F178-V192 HydrophobicContact CG-CB 4.02Å; F178-V192 HydrophobicContact CG-CG2 3.61Å; F178-V192 HydrophobicContact CZ-CG2 4.02Å; V192-I194 HydrophobicContact CG2-CG1 3.96Å; V192-S206 WeakPolarHBondContact O-CA 3.45Å; V192-Y207 PolarHBondContact N-O 2.82Å; V192-Y207 PolarHBondContact O-N 3.37Å; V192-L209 HydrophobicContact CB-CD1 4.06Å; V192-L209 HydrophobicContact CB-CG 4.34Å; V192-L209 HydrophobicContact CG1-CD1 4.49Å; V192-L209 HydrophobicContact CG1-CD2 4.16Å; V192-L209 HydrophobicContact CG1-CG 4.28Å
193I98.3Very high96.2Very high13 Ų1349 Ų497%0.06725%0.249CC..EExtended strand (participates in β ladder)trans-99.3129.3169.6-62.4170.5000107.5A24 S25 T27 P42 L44 E204A24-I193 CarbonylContact C-O 3.59Å; A24-I193 WeakPolarHBondContact CA-O 3.27Å; A24-I193 WeakPolarHBondContact CB-O 3Å; S25-I193 PolarHBondContact N-O 3.36Å; S25-I193 PolarHBondContact O-N 3.42Å; T27-I193 HydrophobicContact CG2-CD1 3.6Å; T27-I193 HydrophobicContact CG2-CG1 3.77Å; P42-I193 HydrophobicContact CB-CD1 3.7Å; P42-I193 HydrophobicContact CG-CD1 3.65Å; L44-I193 HydrophobicContact CD1-CB 4.42Å; L44-I193 HydrophobicContact CD1-CG2 4.05Å; I193-E204 HydrophobicContact CG2-CG 3.89Å
194I98.2Very high96.2Very high0 Ų048.9 Ų48.90%025%0.249CC..EExtended strand (participates in β ladder)trans-119.5116.5178.1-51.4179.7000108.1L22 A24 V171 T174 H175 V192 E204 V205 Y207L22-I194 HydrophobicContact CD1-CG2 3.71Å; L22-I194 HydrophobicContact CD2-CG2 4.08Å; L22-I194 HydrophobicContact CG-CG2 3.79Å; A24-I194 HydrophobicContact CB-CB 4.34Å; A24-I194 HydrophobicContact CB-CG1 3.9Å; A24-I194 HydrophobicContact CB-CG2 4.39Å; V171-I194 HydrophobicContact CG1-CD1 4.23Å; V171-I194 HydrophobicContact CG2-CG2 4.37Å; T174-I194 HydrophobicContact CG2-CD1 3.77Å; T174-I194 HydrophobicContact CG2-CG1 4.09Å; H175-I194 HydrophobicContact CB-CD1 4.31Å; V192-I194 HydrophobicContact CG2-CG1 3.96Å; I194-E204 WeakPolarHBondContact O-CA 3.45Å; I194-V205 HydrophobicContact CB-CG2 3.84Å; I194-V205 PolarHBondContact N-O 2.7Å; I194-V205 PolarHBondContact O-N 2.78Å; I194-Y207 HydrophobicContact CD1-CD2 3.93Å; I194-Y207 HydrophobicContact CD1-CE2 3.96Å
195C98.2Very high96.4Very high1 Ų141.3 Ų41.31%0.00723%0.226CC..EExtended strand (participates in β ladder)trans-103.5133.3173.6-700000110L22 I23 L44 I52 L202 S203L22-C195 WeakPolarHBondContact CA-O 3.45Å; I23-C195 HydrophobicContact CG2-CB 3.98Å; I23-C195 PolarHBondContact N-O 2.63Å; I23-C195 PolarHBondContact O-N 3.27Å; L44-C195 HydrophobicContact CD1-CB 4.21Å; I52-C195 HydrophobicContact CD1-CB 3.65Å; C195-L202 HydrophobicContact CB-CD1 4.04Å; C195-S203 CarbonylContact C-O 3.43Å; C195-S203 WeakPolarHBondContact CA-O 3.46Å
196T98Very high96.5Very high2 Ų243.8 Ų43.81%0.01225%0.245CC..EExtended strand (participates in β ladder)trans-124.1124.9174.7-53.20000110.5F20 K167 T198 L202 S203F20-T196 HydrophobicContact CB-CG2 4.03Å; F20-T196 HydrophobicContact CD2-CG2 4Å; F20-T196 HydrophobicContact CG-CG2 4.36Å; K167-T196 HydrophobicContact CD-CG2 3.73Å; K167-T196 HydrophobicContact CG-CG2 3.68Å; T196-T198 HydrophobicContact CG2-CG2 4.2Å; T196-L202 WeakPolarHBondContact O-CA 3.5Å; T196-S203 WeakPolarHBondContact CB-OG 3.43Å; T196-S203 PolarHBondContact N-O 2.81Å; T196-S203 PolarHBondContact O-N 2.8Å
197I97.7Very high96.7Very high5 Ų543 Ų433%0.02624%0.236CC..EExtended strand (participates in β ladder)trans-102.1123.9179-49.2172.8000107.7F20 S21 I52 V112 L114 L202F20-I197 CarbonylContact C-O 3.53Å; F20-I197 WeakPolarHBondContact CA-O 3.25Å; S21-I197 PolarHBondContact N-O 3.03Å; S21-I197 PolarHBondContact O-N 3.32Å; I52-I197 HydrophobicContact CB-CD1 4.23Å; I52-I197 HydrophobicContact CD1-CD1 3.95Å; I52-I197 HydrophobicContact CD1-CG1 4.01Å; I52-I197 HydrophobicContact CG1-CD1 3.83Å; I52-I197 HydrophobicContact CG1-CG1 4.43Å; V112-I197 HydrophobicContact CG2-CD1 3.95Å; L114-I197 HydrophobicContact CD1-CG2 3.92Å; L114-I197 HydrophobicContact CG-CG2 3.88Å; I197-L202 HydrophobicContact CG1-CD1 4.01Å
198T96.9Very high96.8Very high23 Ų2346.8 Ų46.814%0.14126%0.263CS..EExtended strand (participates in β ladder)trans-130.2172.8175.262.40000109.4F20 L114 K167 T196 D200 G201F20-T198 HydrophobicContact CB-CG2 3.8Å; L114-T198 WeakPolarHBondContact CD1-O 3.46Å; K167-T198 HydrophobicContact CD-CG2 3.76Å; T196-T198 HydrophobicContact CG2-CG2 4.2Å; T198-D200 PolarHBondContact O-N 3Å; T198-D200 PolarHBondContact OG1-N 3.46Å; T198-G201 PolarHBondContact N-O 3.45Å; T198-G201 PolarHBondContact O-N 2.81Å; T198-G201 PolarHBondContact OG1-N 2.85Å; T198-G201 PolarHBondContact OG1-O 2.64Å; T198-G201 VanDerWaalsContact OG1-O 3.06Å
199K94.6Very high96.9Very high153 Ų15347.5 Ų47.567%0.66527%0.266SS*.THydrogen-bonded Turntrans-58.8-31.1173.9-68.2178.6178.3175.40112.7G201K199-G201 VanDerWaalsContact C-N 3.3Å
200D94Very high96.9Very high163 Ų16351.4 Ų51.487%0.87228%0.281SS*.THydrogen-bonded Turntrans-79.2-15.6-178.4-55.6-42000112.8T198T198-D200 PolarHBondContact O-N 3Å; T198-D200 PolarHBondContact OG1-N 3.46Å
201G93.9Very high96.9Very high34 Ų3459.1 Ų59.135%0.35131%0.31SS..EExtended strand (participates in β ladder)trans139.6-162.1177.600000113.7T198 K199T198-G201 PolarHBondContact N-O 3.45Å; T198-G201 PolarHBondContact O-N 2.81Å; T198-G201 PolarHBondContact OG1-N 2.85Å; T198-G201 PolarHBondContact OG1-O 2.64Å; T198-G201 VanDerWaalsContact OG1-O 3.06Å; K199-G201 VanDerWaalsContact C-N 3.3Å
202L95.8Very high96.6Very high78 Ų7863.6 Ų63.641%0.40833%0.331SS..EExtended strand (participates in β ladder)trans-102.3126.6179.9174.466.9000110K46 I52 C195 T196 I197K46-L202 HydrophobicContact CD-CD2 3.82Å; K46-L202 VanDerWaalsContact CE-CD2 3.48Å; I52-L202 HydrophobicContact CD1-CD1 3.48Å; I52-L202 VanDerWaalsContact CD1-CD1 3.48Å; I52-L202 HydrophobicContact CD1-CD2 4.19Å; C195-L202 HydrophobicContact CB-CD1 4.04Å; T196-L202 WeakPolarHBondContact O-CA 3.5Å; I197-L202 HydrophobicContact CG1-CD1 4.01Å
203S96.1Very high96.5Very high56 Ų5666.8 Ų66.839%0.39235%0.347SS..EExtended strand (participates in β ladder)trans-106.4146.3163.564.70000110.7C195 T196C195-S203 CarbonylContact C-O 3.43Å; C195-S203 WeakPolarHBondContact CA-O 3.46Å; T196-S203 WeakPolarHBondContact CB-OG 3.43Å; T196-S203 PolarHBondContact N-O 2.81Å; T196-S203 PolarHBondContact O-N 2.8Å
204E97.6Very high96.4Very high105 Ų10569.6 Ų69.649%0.49136%0.362SS..EExtended strand (participates in β ladder)trans-135.3126.5179.2-173.4176129.300108.2K46 I193 I194K46-E204 IonicContact NZ-OE2 3.91Å; K46-E204 PolarHBondContact NZ-OE2 2.97Å; I193-E204 HydrophobicContact CG2-CG 3.89Å; I194-E204 WeakPolarHBondContact O-CA 3.45Å
205V97.4Very high96.3Very high52 Ų5273.4 Ų73.432%0.31538%0.382SS..EExtended strand (participates in β ladder)trans-128.7147.6175.4-630000109V171 I194 Y207V171-V205 HydrophobicContact CG1-CG2 4.28Å; I194-V205 HydrophobicContact CB-CG2 3.84Å; I194-V205 PolarHBondContact N-O 2.7Å; I194-V205 PolarHBondContact O-N 2.78Å; V205-Y207 HydrophobicContact CB-CE2 4.15Å; V205-Y207 HydrophobicContact CG2-CD2 4.33Å; V205-Y207 HydrophobicContact CG2-CE2 3.53Å
206S97.9Very high96.2Very high74 Ų7477.7 Ų77.752%0.51740%0.404SS..EExtended strand (participates in β ladder)trans-126.2131.5177.9-177.80000109.2V192V192-S206 WeakPolarHBondContact O-CA 3.45Å
207Y97.4Very high96.1Very high83 Ų8382.4 Ų82.433%0.32543%0.429SS..EExtended strand (participates in β ladder)trans-122140.5177.9-61.4-74.3000110.1V171 H175 S191 V192 I194 V205V171-Y207 HydrophobicContact CG1-CE2 4.27Å; H175-Y207 HydrophobicContact CB-CD2 4.37Å; H175-Y207 WeakPolarHBondContact CD2-CB 3.33Å; H175-Y207 AromaticContact CD2-CD2 3.91Å; H175-Y207 AromaticContact CD2-CG 3.69Å; H175-Y207 WeakPolarHBondContact NE2-CB 3.35Å; H175-Y207 AromaticContact NE2-CG 3.89Å; S191-Y207 CarbonylContact C-O 3.55Å; S191-Y207 VanDerWaalsContact CA-O 3.25Å; S191-Y207 WeakPolarHBondContact CA-O 3.36Å; S191-Y207 WeakPolarHBondContact CB-O 3.32Å; V192-Y207 PolarHBondContact N-O 2.82Å; V192-Y207 PolarHBondContact O-N 3.37Å; I194-Y207 HydrophobicContact CD1-CD2 3.93Å; I194-Y207 HydrophobicContact CD1-CE2 3.96Å; V205-Y207 HydrophobicContact CB-CE2 4.15Å; V205-Y207 HydrophobicContact CG2-CD2 4.33Å; V205-Y207 HydrophobicContact CG2-CE2 3.53Å
208P97.3Very high96Very high102 Ų10287.6 Ų87.666%0.66246%0.456SS*.EExtended strand (participates in β ladder)trans-69.9143.2176.630.3-34.4000111.1
209L97.4Very high95.9Very high15 Ų1592.2 Ų92.28%0.07948%0.478CS..  trans-113.4179.3165.9-61.2177.1000109.1F178 I179 A182 D190 V192F178-L209 HydrophobicContact CB-CD1 4.29Å; F178-L209 HydrophobicContact CB-CD2 4.12Å; F178-L209 HydrophobicContact CD1-CD1 4.35Å; I179-L209 HydrophobicContact CG1-CD2 4.05Å; A182-L209 HydrophobicContact CB-CB 4.3Å; A182-L209 HydrophobicContact CB-CD1 4.36Å; D190-L209 PolarHBondContact O-N 2.84Å; V192-L209 HydrophobicContact CB-CD1 4.06Å; V192-L209 HydrophobicContact CB-CG 4.34Å; V192-L209 HydrophobicContact CG1-CD1 4.49Å; V192-L209 HydrophobicContact CG1-CD2 4.16Å; V192-L209 HydrophobicContact CG1-CG 4.28Å
210R95.9Very high96Very high83 Ų8387.5 Ų87.531%0.31346%0.464SS..  trans-60.7151.6173.277.4-171.9-66.3163-20.4111.3R28 A182 E183 D190 D212R28-R210 PolarHBondContact NH2-O 2.78Å; A182-R210 HydrophobicContact CB-CG 4.03Å; A182-R210 WeakPolarHBondContact O-CD 3.38Å; E183-R210 IonicContact OE1-CZ 2.85Å; E183-R210 IonicContact OE1-NE 3.5Å; E183-R210 IonicContact OE1-NH1 3.73Å; E183-R210 PolarHBondContact OE1-NH1 2.85Å; E183-R210 IonicContact OE2-NH1 3.79Å; E183-R210 PolarHBondContact OE2-NH1 3.04Å; D190-R210 PolarHBondContact N-O 2.93Å; R210-D212 WeakPolarHBondContact CB-OD1 3.35Å; R210-D212 WeakPolarHBondContact CG-OD1 3.49Å; R210-D212 IonicContact CZ-OD1 2.64Å; R210-D212 IonicContact CZ-OD2 3.56Å; R210-D212 IonicContact NE-OD1 3.39Å; R210-D212 PolarHBondContact NE-OD1 2.88Å; R210-D212 IonicContact NE-OD2 2.81Å; R210-D212 PolarHBondContact NE-OD2 3.35Å; R210-D212 IonicContact NH2-OD1 3.66Å; R210-D212 IonicContact NH2-OD2 2.79Å; R210-D212 PolarHBondContact NH2-OD2 2.89Å
211R95.6Very high96.2Very high167 Ų16781.3 Ų81.363%0.6343%0.43SS*.  trans-119.5-3.4-171.1-64.1-176.167.1-174.5-0.3114R39R39-R211 PolarHBondContact NH1-O 2.65Å; R39-R211 PolarHBondContact NH2-O 3.14Å; R39-R211 VanDerWaalsContact NH2-O 3.15Å
212D92.2Very high96.4Very high126 Ų12685.5 Ų85.567%0.67444%0.437SS*.  trans-73.20163.958.8-39.5000110.8R28 R210R28-D212 VanDerWaalsContact CZ-OXT 3.28Å; R28-D212 PolarHBondContact NH1-OXT 3.15Å; R28-D212 PolarHBondContact NH2-OXT 2.66Å; R210-D212 WeakPolarHBondContact CB-OD1 3.35Å; R210-D212 WeakPolarHBondContact CG-OD1 3.49Å; R210-D212 IonicContact CZ-OD1 2.64Å; R210-D212 IonicContact CZ-OD2 3.56Å; R210-D212 IonicContact NE-OD1 3.39Å; R210-D212 PolarHBondContact NE-OD1 2.88Å; R210-D212 IonicContact NE-OD2 2.81Å; R210-D212 PolarHBondContact NE-OD2 3.35Å; R210-D212 IonicContact NH2-OD1 3.66Å; R210-D212 IonicContact NH2-OD2 2.79Å; R210-D212 PolarHBondContact NH2-OD2 2.89Å

Retrieved 212 of 212 residues in 520.3 ms (Link to these results)

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