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Abasic site processing protein HMCES

Sensor of abasic sites in single-stranded DNA (ssDNA) required to preserve genome integrity by promoting error-free repair of abasic sites. Acts as an enzyme that recognizes and binds abasic sites in ssDNA at replication forks and chemically modifies the lesion by forming a covalent cross-link with DNA: forms a stable thiazolidine linkage between a ring-opened abasic site and the alpha-amino and sulfhydryl substituents of its N-terminal catalytic cysteine residue. The HMCES DNA-protein cross-link is then either reversed or degraded. HMCES is able to catalyze the reversal of its thiazolidine cross-link and cycle between a cross-link and a non-cross-linked state depending on DNA context: mediates self-reversal of the thiazolidine cross-link in double stranded DNA, allowing APEX1 to initiate downstream repair of abasic sites. The HMCES DNA-protein cross-link can also be degraded by the SPRTN metalloprotease following unfolding by the BRIP1/FANCJ helicase. Acts as a protease: mediates autocatalytic processing of its N-terminal methionine in order to expose the catalytic cysteine.

AlphaFold DB , UniProt , Accession A0A096NPF5, Species PAPAN (Papio anubis, Olive baboon), Gene HMCES, Length 354 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
1M72.8Confident94.7Very high91 Ų9132.9 Ų32.945%0.44817%0.171SC..  0138.20-81.4-160.4-70.400104.5G3 N96 E127 T199 H210 R212M1-G3 PolarHBondContact O-N 2.82Å; M1-N96 HydrophobicContact SD-CB 3.89Å; M1-E127 WeakPolarHBondContact CA-OE2 3.4Å; M1-E127 PolarHBondContact N-OE2 2.82Å; M1-T199 HydrophobicContact SD-CG2 4.39Å; M1-H210 PolarHBondContact N-CE1 3.02Å; M1-H210 PolarHBondContact N-NE2 2.84Å; M1-R212 HydrophobicContact CG-CB 4.35Å
2C86.6Confident94.8Very high0 Ų037.5 Ų37.50%020%0.196CC..  trans-60.1105.7-176.459.70000111.2W75 N96 F125 P214C2-W75 WeakPolarHBondContact O-CZ2 3.48Å; C2-N96 PolarHBondContact O-ND2 3.38Å; C2-N96 PolarHBondContact O-OD1 3.05Å; C2-N96 PolarHBondContact SG-ND2 3.27Å; C2-F125 HydrophobicContact CB-CB 4.48Å; C2-F125 HydrophobicContact CB-CD2 3.67Å; C2-F125 HydrophobicContact CB-CE2 4.22Å; C2-F125 HydrophobicContact CB-CG 4.28Å; C2-P214 HydrophobicContact CB-CG 3.94Å
3G96.3Very high95Very high26 Ų2636.3 Ų36.327%0.26819%0.191SC..  trans-118.112.2179.500000113.1M1 P46M1-G3 PolarHBondContact O-N 2.82Å; G3-P46 WeakPolarHBondContact O-CD 3.23Å
4R98.6Very high95.2Very high32 Ų3233.7 Ų33.712%0.12118%0.177CC..  trans-153140.1175.9-156.974.464.973.70.6111.1N43 K44 Y126 W128 V256 N257R4-N43 WeakPolarHBondContact CD-OD1 3.37Å; R4-N43 WeakPolarHBondContact CG-OD1 3.39Å; R4-N43 PolarHBondContact NH1-ND2 3.11Å; R4-N43 PolarHBondContact NH1-OD1 2.98Å; R4-K44 WeakPolarHBondContact CA-O 3.44Å; R4-K44 WeakPolarHBondContact CD-O 3.46Å; R4-Y126 HydrophobicContact CB-CD2 3.79Å; R4-Y126 HydrophobicContact CB-CG 4.41Å; R4-Y126 HydrophobicContact CG-CD2 3.59Å; R4-Y126 HydrophobicContact CG-CE2 4.16Å; R4-Y126 HydrophobicContact CG-CG 4.47Å; R4-Y126 PolarHBondContact O-N 3.17Å; R4-W128 HydrophobicContact CB-CH2 3.79Å; R4-W128 HydrophobicContact CB-CZ3 3.99Å; R4-W128 HydrophobicContact CG-CH2 4.26Å; R4-V256 PolarHBondContact NH1-O 3.33Å; R4-N257 PolarHBondContact NH2-O 3.11Å
5T98.8Very high95.4Very high0 Ų032.5 Ų32.50%017%0.172CC..EExtended strand (participates in β ladder)trans-133.2161.9174.558.80000111.4N43 K44 W75 A122 G124 F125 M176T5-N43 CarbonylContact O-C 3.6Å; T5-K44 PolarHBondContact N-O 3.31Å; T5-K44 WeakPolarHBondContact O-CB 3.37Å; T5-K44 PolarHBondContact O-N 3.34Å; T5-K44 WeakPolarHBondContact OG1-CB 3.43Å; T5-W75 HydrophobicContact CG2-CH2 3.88Å; T5-W75 HydrophobicContact CG2-CZ3 3.99Å; T5-A122 HydrophobicContact CG2-CB 4.23Å; T5-G124 WeakPolarHBondContact CA-O 3.43Å; T5-F125 HydrophobicContact CG2-CB 3.94Å; T5-M176 HydrophobicContact CG2-CE 4.13Å
6S98.8Very high95.5Very high0 Ų039.3 Ų39.30%019%0.194CC..EExtended strand (participates in β ladder)trans-101.4137.6160.4-177.30000108.5Y42 A122 D123 G124S6-Y42 WeakPolarHBondContact CB-O 3.31Å; S6-Y42 WeakPolarHBondContact OG-CA 3.43Å; S6-A122 CarbonylContact O-C 3.55Å; S6-A122 WeakPolarHBondContact O-CA 3.27Å; S6-A122 WeakPolarHBondContact O-CB 3.45Å; S6-D123 WeakPolarHBondContact CB-OD2 3.35Å; S6-D123 PolarHBondContact O-N 2.95Å; S6-D123 PolarHBondContact OG-OD2 3.21Å; S6-G124 PolarHBondContact N-O 2.86Å
7C98.6Very high95.6Very high0 Ų039.7 Ų39.70%021%0.205CC..EExtended strand (participates in β ladder)trans-152.779.1167.9-1740000107.5P40 S41 K44 N50 P51 D123C7-P40 WeakPolarHBondContact O-CA 3.25Å; C7-S41 CarbonylContact C-O 3.59Å; C7-S41 VanDerWaalsContact C-O 3.31Å; C7-S41 PolarHBondContact N-O 2.98Å; C7-S41 PolarHBondContact O-N 3.26Å; C7-K44 HydrophobicContact CB-CG 4.19Å; C7-N50 WeakPolarHBondContact CB-OD1 3.43Å; C7-P51 VanDerWaalsContact SG-CG 3.56Å; C7-D123 VanDerWaalsContact CA-OD2 3.27Å; C7-D123 WeakPolarHBondContact CA-OD2 3.46Å; C7-D123 PolarHBondContact N-OD2 3.31Å
8H98.4Very high95.8Very high23 Ų2337.9 Ų37.911%0.10620%0.197CC..  trans-107.6-10.3-168.581.1-78.5000114.3P40 Y42 D123 W168H8-P40 WeakPolarHBondContact O-CB 3.33Å; H8-Y42 HydrophobicContact CB-CD1 3.94Å; H8-Y42 HydrophobicContact CB-CD2 4.12Å; H8-Y42 HydrophobicContact CB-CE1 3.93Å; H8-Y42 HydrophobicContact CB-CE2 4.09Å; H8-Y42 HydrophobicContact CB-CG 4.04Å; H8-Y42 AromaticContact CD2-CE1 3.39Å; H8-Y42 WeakPolarHBondContact CD2-CE1 3.18Å; H8-Y42 AromaticContact CD2-CZ 3.28Å; H8-Y42 PolarHBondContact CD2-OH 3.24Å; H8-Y42 AromaticContact CE1-CE1 3.78Å; H8-Y42 AromaticContact CG-CD1 3.75Å; H8-Y42 AromaticContact CG-CE1 3.34Å; H8-Y42 AromaticContact CG-CZ 3.58Å; H8-Y42 AromaticContact ND1-CD1 3.93Å; H8-Y42 AromaticContact ND1-CE1 3.6Å; H8-Y42 AromaticContact NE2-CE1 3.67Å; H8-Y42 AromaticContact NE2-CZ 3.85Å; H8-D123 IonicContact CE1-OD2 2.75Å; H8-D123 IonicContact CG-OD2 3.08Å; H8-D123 PolarHBondContact N-OD2 2.79Å; H8-D123 IonicContact ND1-OD1 3.11Å; H8-D123 IonicContact ND1-OD2 3.17Å; H8-D123 PolarHBondContact ND1-OD2 2.6Å; H8-W168 AromaticContact CE1-CD2 3.52Å; H8-W168 AromaticContact CE1-CE2 3.6Å; H8-W168 AromaticContact CE1-CE3 3.51Å; H8-W168 AromaticContact CE1-CH2 3.67Å; H8-W168 AromaticContact CE1-CZ2 3.69Å; H8-W168 AromaticContact CE1-CZ3 3.57Å; H8-W168 AromaticContact NE2-CD2 3.81Å; H8-W168 AromaticContact NE2-CE2 3.89Å
9L97.4Very high95.9Very high2 Ų238.4 Ų38.41%0.0121%0.207CC..SBendtrans-57.9139.6-177.1-65.4-178.3000111.6V13 L14 Y38 W168 L173L9-V13 HydrophobicContact CB-CB 4.43Å; L9-V13 HydrophobicContact CB-CG1 4.41Å; L9-V13 HydrophobicContact CD1-CG1 4.24Å; L9-V13 HydrophobicContact CD2-CG1 4.22Å; L9-L14 HydrophobicContact CB-CB 4.29Å; L9-Y38 PolarHBondContact O-OH 2.95Å; L9-W168 HydrophobicContact CD2-CB 3.84Å; L9-W168 HydrophobicContact CD2-CD2 4.31Å; L9-W168 HydrophobicContact CD2-CE3 3.96Å; L9-W168 HydrophobicContact CD2-CG 4.3Å; L9-L173 HydrophobicContact CD1-CD2 3.95Å
10P97.4Very high96Very high79 Ų7936.9 Ų36.951%0.51320%0.198SC..  trans-55.7148.1170.3-24.433.6000111.5D12 V13 L14P10-D12 VanDerWaalsContact C-N 3.27Å; P10-D12 PolarHBondContact O-N 3.36Å; P10-D12 VanDerWaalsContact O-N 3.11Å; P10-V13 HydrophobicContact CB-CG2 4.05Å; P10-V13 HydrophobicContact CG-CG2 4.11Å; P10-V13 WeakPolarHBondContact O-CA 3.47Å; P10-V13 WeakPolarHBondContact O-CB 3.35Å; P10-V13 PolarHBondContact O-N 2.75Å; P10-L14 PolarHBondContact O-N 3.16Å
11R97.9Very high96.2Very high109 Ų10940 Ų4041%0.41121%0.211SC..Hα-helixtrans-48-46.6-174.1-168.6-170.466.9-1740.1113.4L14 T15 W32 Y38R11-L14 PolarHBondContact O-N 2.85Å; R11-T15 WeakPolarHBondContact O-CB 3.25Å; R11-T15 PolarHBondContact O-N 3.32Å; R11-T15 PolarHBondContact O-OG1 2.72Å; R11-W32 HydrophobicContact CB-CZ2 4.42Å; R11-W32 HydrophobicContact CG-CD2 4.12Å; R11-W32 VanDerWaalsContact CG-CE2 3.47Å; R11-W32 HydrophobicContact CG-CH2 3.74Å; R11-W32 HydrophobicContact CG-CZ2 3.27Å; R11-W32 HydrophobicContact CG-CZ3 4.35Å; R11-Y38 HydrophobicContact CB-CD1 4.1Å; R11-Y38 HydrophobicContact CB-CE1 4.3Å; R11-Y38 HydrophobicContact CG-CD1 4.28Å
12D96.6Very high97.3Very high88 Ų8836 Ų3647%0.47119%0.192SC..Hα-helixtrans-73.1-31.8-175.8-59-12000111.9P10 R16P10-D12 VanDerWaalsContact C-N 3.27Å; P10-D12 PolarHBondContact O-N 3.36Å; P10-D12 VanDerWaalsContact O-N 3.11Å; D12-R16 WeakPolarHBondContact O-CG 3.3Å; D12-R16 PolarHBondContact O-N 3.07Å; D12-R16 VanDerWaalsContact O-N 3.12Å; D12-R16 PolarHBondContact O-NH1 2.98Å
13V96.5Very high97.8Very high22 Ų2241.3 Ų41.313%0.13321%0.212CC..Hα-helixtrans-67.6-48172.8-176.90000109.7L9 P10 T15 R16 A17L9-V13 HydrophobicContact CB-CB 4.43Å; L9-V13 HydrophobicContact CB-CG1 4.41Å; L9-V13 HydrophobicContact CD1-CG1 4.24Å; L9-V13 HydrophobicContact CD2-CG1 4.22Å; P10-V13 HydrophobicContact CB-CG2 4.05Å; P10-V13 HydrophobicContact CG-CG2 4.11Å; P10-V13 WeakPolarHBondContact O-CA 3.47Å; P10-V13 WeakPolarHBondContact O-CB 3.35Å; P10-V13 PolarHBondContact O-N 2.75Å; V13-T15 VanDerWaalsContact C-N 3.26Å; V13-T15 PolarHBondContact O-N 3.4Å; V13-R16 PolarHBondContact O-N 2.82Å; V13-A17 PolarHBondContact O-N 2.94Å
14L98.1Very high97.9Very high0 Ų050.1 Ų50.10%024%0.237CC..Hα-helixtrans-56.8-41.3175.7-176.175.8000111.7L9 P10 R11 A17 C18 W32 Y38 P51 I70 L173L9-L14 HydrophobicContact CB-CB 4.29Å; P10-L14 PolarHBondContact O-N 3.16Å; R11-L14 PolarHBondContact O-N 2.85Å; L14-A17 PolarHBondContact O-N 3.16Å; L14-C18 PolarHBondContact O-N 3.07Å; L14-C18 PolarHBondContact O-SG 3.11Å; L14-W32 HydrophobicContact CD2-CH2 3.88Å; L14-W32 HydrophobicContact CD2-CZ2 4Å; L14-Y38 HydrophobicContact CD2-CE1 4.22Å; L14-Y38 HydrophobicContact CD2-CE2 4.24Å; L14-P51 HydrophobicContact CD2-CB 3.88Å; L14-P51 HydrophobicContact CD2-CG 3.54Å; L14-I70 HydrophobicContact CD2-CD1 3.87Å; L14-I70 HydrophobicContact CG-CD1 4.3Å; L14-L173 HydrophobicContact CD1-CD1 3.59Å; L14-L173 HydrophobicContact CD1-CD2 3.9Å; L14-L173 HydrophobicContact CD1-CG 4.4Å
15T98.4Very high97.8Very high15 Ų1550.3 Ų50.39%0.09225%0.249CC..Hα-helixtrans-63.6-45.9178.7-53.70000111.4R11 V13 A17 C18 L29 W32R11-T15 WeakPolarHBondContact O-CB 3.25Å; R11-T15 PolarHBondContact O-N 3.32Å; R11-T15 PolarHBondContact O-OG1 2.72Å; V13-T15 VanDerWaalsContact C-N 3.26Å; V13-T15 PolarHBondContact O-N 3.4Å; T15-A17 VanDerWaalsContact C-N 3.35Å; T15-C18 CarbonylContact O-C 3.47Å; T15-C18 WeakPolarHBondContact O-CA 3.16Å; T15-C18 WeakPolarHBondContact O-CB 3.45Å; T15-C18 PolarHBondContact O-N 2.76Å; T15-L29 HydrophobicContact CG2-CB 4.08Å; T15-L29 HydrophobicContact CG2-CD1 4.36Å; T15-W32 PolarHBondContact OG1-NE1 3.09Å
16R97.5Very high97.8Very high142 Ų14255.4 Ų55.454%0.53627%0.272SS..Hα-helixtrans-64-39.1176.5-71.8-170.8-58.8-89.28.2112.4D12 V13 C18 A19D12-R16 WeakPolarHBondContact O-CG 3.3Å; D12-R16 PolarHBondContact O-N 3.07Å; D12-R16 VanDerWaalsContact O-N 3.12Å; D12-R16 PolarHBondContact O-NH1 2.98Å; V13-R16 PolarHBondContact O-N 2.82Å; R16-C18 PolarHBondContact O-N 2.83Å; R16-C18 VanDerWaalsContact O-N 3.15Å; R16-A19 WeakPolarHBondContact O-CB 3.38Å; R16-A19 PolarHBondContact O-N 2.92Å; R16-A19 VanDerWaalsContact O-N 3.08Å
17A97.1Very high97.8Very high46 Ų4661.4 Ų61.438%0.3830%0.301SS..THydrogen-bonded Turntrans-65.2-12.6174.300000113.3V13 L14 T15 L173V13-A17 PolarHBondContact O-N 2.94Å; L14-A17 PolarHBondContact O-N 3.16Å; T15-A17 VanDerWaalsContact C-N 3.35Å; A17-L173 HydrophobicContact CB-CD1 3.67Å; A17-L173 HydrophobicContact CB-CG 4.12Å
18C98.3Very high97.8Very high8 Ų864.5 Ų64.55%0.05431%0.312CS..THydrogen-bonded Turntrans-104.916.2175-64.10000113.2L14 T15 R16 P30 L121L14-C18 PolarHBondContact O-N 3.07Å; L14-C18 PolarHBondContact O-SG 3.11Å; T15-C18 CarbonylContact O-C 3.47Å; T15-C18 WeakPolarHBondContact O-CA 3.16Å; T15-C18 WeakPolarHBondContact O-CB 3.45Å; T15-C18 PolarHBondContact O-N 2.76Å; R16-C18 PolarHBondContact O-N 2.83Å; R16-C18 VanDerWaalsContact O-N 3.15Å; C18-P30 HydrophobicContact CB-CG 3.78Å; C18-P30 WeakPolarHBondContact O-CD 3.18Å; C18-L121 VanDerWaalsContact SG-CD1 3.52Å
19A98.2Very high97.8Very high46 Ų4667.9 Ų67.938%0.3833%0.331SS..  trans-55.9138.7172.800000111R16 R28 L29R16-A19 WeakPolarHBondContact O-CB 3.38Å; R16-A19 PolarHBondContact O-N 2.92Å; R16-A19 VanDerWaalsContact O-N 3.08Å; A19-R28 WeakPolarHBondContact CA-O 3.32Å; A19-L29 HydrophobicContact CB-CD2 3.79Å
20Y98.6Very high97.8Very high8 Ų868 Ų683%0.03133%0.332CS..EExtended strand (participates in β ladder)trans-151.5169.9-172.974.4-76.2000112.5Q27 R28 P30 E67 R68Y20-Q27 CarbonylContact O-C 3.31Å; Y20-Q27 WeakPolarHBondContact O-CA 3.45Å; Y20-R28 HydrophobicContact CD1-CB 4.17Å; Y20-R28 WeakPolarHBondContact CD1-O 3.34Å; Y20-R28 HydrophobicContact CE1-CB 3.61Å; Y20-R28 HydrophobicContact CE2-CB 4.3Å; Y20-R28 PolarHBondContact N-O 3Å; Y20-R28 PolarHBondContact O-N 2.92Å; Y20-P30 HydrophobicContact CE1-CB 4.48Å; Y20-E67 WeakPolarHBondContact OH-CA 3.4Å; Y20-R68 HydrophobicContact CD1-CG 4.47Å; Y20-R68 HydrophobicContact CD2-CG 4Å; Y20-R68 VanDerWaalsContact CD2-NE 3.32Å; Y20-R68 HydrophobicContact CE1-CB 3.96Å; Y20-R68 HydrophobicContact CE1-CG 4.17Å; Y20-R68 HydrophobicContact CE2-CB 4.23Å; Y20-R68 HydrophobicContact CE2-CG 3.68Å; Y20-R68 HydrophobicContact CG-CG 4.41Å; Y20-R68 PolarHBondContact OH-N 3.03Å
21Q98.6Very high97.9Very high102 Ų10267.7 Ų67.748%0.47732%0.323SS..EExtended strand (participates in β ladder)trans-107.2134168.5-67.9-178-53.200110.5G25 Q26 Q27Q21-G25 PolarHBondContact NE2-O 3.25Å; Q21-Q26 WeakPolarHBondContact CA-O 3.45Å; Q21-Q27 VanDerWaalsContact CD-NE2 3.27Å; Q21-Q27 HydrophobicContact CG-CG 4.3Å; Q21-Q27 VanDerWaalsContact NE2-NE2 3.15Å
22D97.6Very high97.9Very high7 Ų764.3 Ų64.34%0.03731%0.311CS..  trans-70.5177.3166.769.118.3000111.3R24 G25 Q26 R28D22-R24 PolarHBondContact O-N 2.85Å; D22-R24 WeakPolarHBondContact OD1-CA 3.06Å; D22-R24 WeakPolarHBondContact OD1-CB 3.41Å; D22-R24 PolarHBondContact OD1-N 3.3Å; D22-G25 PolarHBondContact O-N 2.64Å; D22-G25 PolarHBondContact OD1-N 3.32Å; D22-G25 VanDerWaalsContact OD1-N 3.17Å; D22-Q26 PolarHBondContact N-O 2.65Å; D22-Q26 VanDerWaalsContact N-O 3.1Å; D22-Q26 WeakPolarHBondContact OD1-CB 3.47Å; D22-Q26 PolarHBondContact OD1-N 3.29Å; D22-Q26 WeakPolarHBondContact OD2-CB 3.25Å; D22-R28 IonicContact OD2-CZ 2.74Å; D22-R28 VanDerWaalsContact OD2-CZ 3.28Å; D22-R28 IonicContact OD2-NE 3.84Å; D22-R28 PolarHBondContact OD2-NE 3.13Å; D22-R28 IonicContact OD2-NH2 2.58Å; D22-R28 PolarHBondContact OD2-NH2 2.74Å
23R96.9Very high98Very high112 Ų11264.1 Ų64.142%0.42330%0.303SS..THydrogen-bonded Turntrans-59.8-17.8-179.769.4177.664.1-167.3-3.6114.3D64 S65 S66 D228 E231R23-D64 WeakPolarHBondContact CD-OD2 3.26Å; R23-D64 WeakPolarHBondContact CG-OD2 3.49Å; R23-D64 IonicContact CZ-OD1 3.28Å; R23-D64 IonicContact NE-OD1 3.06Å; R23-D64 PolarHBondContact NE-OD1 3.33Å; R23-D64 IonicContact NE-OD2 3.8Å; R23-D64 IonicContact NH2-OD1 2.68Å; R23-S65 PolarHBondContact NH2-OG 3.28Å; R23-S66 WeakPolarHBondContact CG-OG 3.39Å; R23-S66 PolarHBondContact N-OG 3.06Å; R23-D228 IonicContact CZ-OD2 2.95Å; R23-D228 IonicContact NH2-OD1 3.28Å; R23-D228 IonicContact NH2-OD2 3.15Å; R23-D228 PolarHBondContact NH2-OD2 3.08Å; R23-E231 IonicContact CZ-OE1 3.85Å; R23-E231 VanDerWaalsContact NH1-CD 3.33Å; R23-E231 IonicContact NH1-OE1 2.89Å; R23-E231 PolarHBondContact NH1-OE1 3.26Å; R23-E231 IonicContact NH2-OE1 2.75Å
24R97.5Very high98.1Very high212 Ų21266.9 Ų66.980%0.832%0.317SS*.THydrogen-bonded Turntrans-93.30.6177.6-56.9-176.6-177.9-165.7-0.3112.2D22 Q26D22-R24 PolarHBondContact O-N 2.85Å; D22-R24 WeakPolarHBondContact OD1-CA 3.06Å; D22-R24 WeakPolarHBondContact OD1-CB 3.41Å; D22-R24 PolarHBondContact OD1-N 3.3Å; R24-Q26 VanDerWaalsContact C-N 3.34Å
25G97.2Very high98.1Very high36 Ų3668.8 Ų68.837%0.37133%0.33SS..  trans82.87.1-178.600000114.1Q21 D22 Q27Q21-G25 PolarHBondContact NE2-O 3.25Å; D22-G25 PolarHBondContact O-N 2.64Å; D22-G25 PolarHBondContact OD1-N 3.32Å; D22-G25 VanDerWaalsContact OD1-N 3.17Å; G25-Q27 PolarHBondContact O-N 3.13Å
26Q98.2Very high98.1Very high106 Ų10675.5 Ų75.550%0.49537%0.365SS..  trans-75.2126.4-179.4-175.4178.8-9.700110.2Q21 D22 R24 R28Q21-Q26 WeakPolarHBondContact CA-O 3.45Å; D22-Q26 PolarHBondContact N-O 2.65Å; D22-Q26 VanDerWaalsContact N-O 3.1Å; D22-Q26 WeakPolarHBondContact OD1-CB 3.47Å; D22-Q26 PolarHBondContact OD1-N 3.29Å; D22-Q26 WeakPolarHBondContact OD2-CB 3.25Å; R24-Q26 VanDerWaalsContact C-N 3.34Å; Q26-R28 HydrophobicContact CG-CG 4.41Å
27Q98.5Very high98.1Very high127 Ų12772.6 Ų72.659%0.59336%0.356SS*.EExtended strand (participates in β ladder)trans-68130175.6-70.8-69.9-1800110.9Y20 Q21 G25Y20-Q27 CarbonylContact O-C 3.31Å; Y20-Q27 WeakPolarHBondContact O-CA 3.45Å; Q21-Q27 VanDerWaalsContact CD-NE2 3.27Å; Q21-Q27 HydrophobicContact CG-CG 4.3Å; Q21-Q27 VanDerWaalsContact NE2-NE2 3.15Å; G25-Q27 PolarHBondContact O-N 3.13Å
28R98.6Very high98.2Very high65 Ų6571.4 Ų71.425%0.24534%0.342CS..EExtended strand (participates in β ladder)trans-143.4159.6-174.3-68.7-179.8-178.1-113.316.8111.9A19 Y20 D22 Q26 E67A19-R28 WeakPolarHBondContact CA-O 3.32Å; Y20-R28 HydrophobicContact CD1-CB 4.17Å; Y20-R28 WeakPolarHBondContact CD1-O 3.34Å; Y20-R28 HydrophobicContact CE1-CB 3.61Å; Y20-R28 HydrophobicContact CE2-CB 4.3Å; Y20-R28 PolarHBondContact N-O 3Å; Y20-R28 PolarHBondContact O-N 2.92Å; D22-R28 IonicContact OD2-CZ 2.74Å; D22-R28 VanDerWaalsContact OD2-CZ 3.28Å; D22-R28 IonicContact OD2-NE 3.84Å; D22-R28 PolarHBondContact OD2-NE 3.13Å; D22-R28 IonicContact OD2-NH2 2.58Å; D22-R28 PolarHBondContact OD2-NH2 2.74Å; Q26-R28 HydrophobicContact CG-CG 4.41Å; R28-E67 VanDerWaalsContact CZ-CD 3.48Å; R28-E67 IonicContact CZ-OE1 3.18Å; R28-E67 IonicContact CZ-OE2 2.7Å; R28-E67 IonicContact NH1-OE1 2.79Å; R28-E67 PolarHBondContact NH1-OE1 3Å; R28-E67 VanDerWaalsContact NH1-OE1 3.08Å; R28-E67 IonicContact NH1-OE2 3.69Å; R28-E67 PolarHBondContact NH1-OE2 2.83Å; R28-E67 VanDerWaalsContact NH1-OE2 3.17Å; R28-E67 IonicContact NH2-OE1 2.74Å; R28-E67 PolarHBondContact NH2-OE1 2.58Å
29L98.6Very high98.1Very high94 Ų9474.8 Ų74.849%0.49237%0.365SS..  trans-110.1145163.2-63.8178000108.4T15 A19T15-L29 HydrophobicContact CG2-CB 4.08Å; T15-L29 HydrophobicContact CG2-CD1 4.36Å; A19-L29 HydrophobicContact CB-CD2 3.79Å
30P98.6Very high98.1Very high5 Ų575 Ų753%0.03236%0.362CS..PPolyproline II helixtrans-68.4139177.729.1-34.8000110.6C18 Y20 L53 R68 I70C18-P30 HydrophobicContact CB-CG 3.78Å; C18-P30 WeakPolarHBondContact O-CD 3.18Å; Y20-P30 HydrophobicContact CE1-CB 4.48Å; P30-L53 HydrophobicContact CB-CD2 4.1Å; P30-L53 HydrophobicContact CG-CD2 4.17Å; P30-R68 WeakPolarHBondContact CA-O 3.29Å; P30-R68 HydrophobicContact CB-CB 4.21Å; P30-I70 HydrophobicContact CB-CB 4.07Å; P30-I70 HydrophobicContact CB-CG2 3.95Å; P30-I70 HydrophobicContact CG-CB 4.19Å; P30-I70 HydrophobicContact CG-CG2 3.98Å
31E98.5Very high98.1Very high72 Ų7275.2 Ų75.234%0.33637%0.365SS..EExtended strand (participates in β ladder)trans-77.5139.1174.7-179.4-168.7123.700110R33 R56 R68 I69 I70E31-R33 IonicContact OE1-CZ 3.72Å; E31-R33 IonicContact OE1-NE 3.31Å; E31-R33 PolarHBondContact OE1-NE 3.45Å; E31-R33 IonicContact OE1-NH2 2.57Å; E31-R33 PolarHBondContact OE1-NH2 3.37Å; E31-R33 VanDerWaalsContact OE1-NH2 3.11Å; E31-R56 IonicContact OE2-CZ 3.44Å; E31-R56 IonicContact OE2-NH1 3.64Å; E31-R56 PolarHBondContact OE2-NH1 3.02Å; E31-R56 IonicContact OE2-NH2 2.87Å; E31-R56 PolarHBondContact OE2-NH2 3.01Å; E31-R56 VanDerWaalsContact OE2-NH2 3.11Å; E31-R68 PolarHBondContact N-O 3.24Å; E31-I69 HydrophobicContact CB-CD1 3.78Å; E31-I69 HydrophobicContact CG-CD1 4.33Å; E31-I69 CarbonylContact O-C 3.52Å; E31-I69 WeakPolarHBondContact O-CA 3.4Å; E31-I70 WeakPolarHBondContact O-CG2 3.42Å; E31-I70 PolarHBondContact O-N 3.45Å
32W98.8Very high98.1Very high38 Ų3872.4 Ų72.414%0.14435%0.351CS..EExtended strand (participates in β ladder)trans-82.8138.3178.2-79.480.1000112.7R11 L14 T15 P35 Y38 P51 I70 P72R11-W32 HydrophobicContact CB-CZ2 4.42Å; R11-W32 HydrophobicContact CG-CD2 4.12Å; R11-W32 VanDerWaalsContact CG-CE2 3.47Å; R11-W32 HydrophobicContact CG-CH2 3.74Å; R11-W32 HydrophobicContact CG-CZ2 3.27Å; R11-W32 HydrophobicContact CG-CZ3 4.35Å; L14-W32 HydrophobicContact CD2-CH2 3.88Å; L14-W32 HydrophobicContact CD2-CZ2 4Å; T15-W32 PolarHBondContact OG1-NE1 3.09Å; W32-P35 HydrophobicContact CB-CB 4.1Å; W32-P35 HydrophobicContact CB-CG 4.46Å; W32-P35 HydrophobicContact CD2-CB 4.25Å; W32-P35 HydrophobicContact CE3-CB 3.93Å; W32-P35 HydrophobicContact CG-CB 4.36Å; W32-Y38 AromaticContact CH2-CD1 3.94Å; W32-Y38 HydrophobicContact CH2-CD1 3.94Å; W32-Y38 HydrophobicContact CH2-CD2 4.42Å; W32-Y38 HydrophobicContact CH2-CE1 4.45Å; W32-Y38 AromaticContact CH2-CG 3.92Å; W32-Y38 HydrophobicContact CH2-CG 3.92Å; W32-Y38 HydrophobicContact CZ3-CD1 4.45Å; W32-Y38 HydrophobicContact CZ3-CG 4.1Å; W32-P51 HydrophobicContact CH2-CB 4.33Å; W32-I70 CarbonylContact C-O 3.49Å; W32-I70 WeakPolarHBondContact CA-O 3.36Å; W32-I70 HydrophobicContact CB-CG2 4.29Å; W32-I70 HydrophobicContact CD2-CG1 4.45Å; W32-I70 HydrophobicContact CD2-CG2 3.51Å; W32-I70 VanDerWaalsContact CE2-CG2 3.49Å; W32-I70 HydrophobicContact CE3-CG1 4.41Å; W32-I70 HydrophobicContact CE3-CG2 4.15Å; W32-I70 HydrophobicContact CG-CG2 3.56Å; W32-I70 HydrophobicContact CH2-CD1 3.83Å; W32-I70 HydrophobicContact CH2-CG1 4.05Å; W32-I70 HydrophobicContact CZ2-CD1 3.55Å; W32-I70 HydrophobicContact CZ2-CG1 4.04Å; W32-I70 HydrophobicContact CZ2-CG2 4.15Å; W32-I70 HydrophobicContact CZ3-CD1 4.49Å; W32-I70 HydrophobicContact CZ3-CG1 4.22Å; W32-P72 HydrophobicContact CZ3-CG 4.04Å
33R98.5Very high98.2Very high83 Ų8372.2 Ų72.231%0.31335%0.35SS..SBendtrans-119.1138.8161.2-64.9-63.5177.3123.51.4109.8E31 F59 E60 I69 I70 A71 P72E31-R33 IonicContact OE1-CZ 3.72Å; E31-R33 IonicContact OE1-NE 3.31Å; E31-R33 PolarHBondContact OE1-NE 3.45Å; E31-R33 IonicContact OE1-NH2 2.57Å; E31-R33 PolarHBondContact OE1-NH2 3.37Å; E31-R33 VanDerWaalsContact OE1-NH2 3.11Å; R33-F59 HydrophobicContact CB-CZ 4.48Å; R33-F59 HydrophobicContact CG-CE1 4.35Å; R33-F59 HydrophobicContact CG-CZ 4.3Å; R33-E60 IonicContact NH2-OE1 2.76Å; R33-E60 PolarHBondContact NH2-OE1 2.83Å; R33-I69 HydrophobicContact CB-CG2 4.08Å; R33-I69 HydrophobicContact CG-CG2 3.64Å; R33-I70 PolarHBondContact N-O 3.33Å; R33-A71 HydrophobicContact CB-CB 4.25Å; R33-P72 WeakPolarHBondContact O-CD 3.46Å
34D97.6Very high98.3Very high81 Ų8167.3 Ų67.343%0.43333%0.331SS..SBendtrans45.951.2-172.5-62.3-17000114.5D36 K37 P72D34-D36 PolarHBondContact O-N 2.86Å; D34-D36 VanDerWaalsContact O-N 3.1Å; D34-K37 HydrophobicContact CB-CB 4.47Å; D34-K37 HydrophobicContact CB-CD 3.82Å; D34-K37 HydrophobicContact CB-CG 4.17Å; D34-K37 WeakPolarHBondContact O-CB 3.2Å; D34-K37 PolarHBondContact O-N 3.13Å; D34-K37 IonicContact OD2-NZ 3.92Å; D34-K37 PolarHBondContact OD2-NZ 3.12Å; D34-P72 WeakPolarHBondContact O-CD 3.48Å; D34-P72 WeakPolarHBondContact O-CG 3.11Å
35P98.1Very high98.3Very high39 Ų3958.9 Ų58.925%0.25331%0.305SS..G310 helixtrans-58.9-28.3-175.325.4-34.7000113.3W32 K37 Y38W32-P35 HydrophobicContact CB-CB 4.1Å; W32-P35 HydrophobicContact CB-CG 4.46Å; W32-P35 HydrophobicContact CD2-CB 4.25Å; W32-P35 HydrophobicContact CE3-CB 3.93Å; W32-P35 HydrophobicContact CG-CB 4.36Å; P35-K37 PolarHBondContact O-N 3.14Å; P35-Y38 VanDerWaalsContact O-CB 3.26Å; P35-Y38 WeakPolarHBondContact O-CB 3.35Å; P35-Y38 PolarHBondContact O-N 3.28Å
36D98.1Very high98.3Very high157 Ų15759 Ų5984%0.8430%0.299SS*.G310 helixtrans-66.5-18.8179.6-58.5-23.2000112.9D34 Y38D34-D36 PolarHBondContact O-N 2.86Å; D34-D36 VanDerWaalsContact O-N 3.1Å; D36-Y38 PolarHBondContact O-N 2.9Å
37K98.1Very high98.2Very high80 Ų8060.2 Ų60.235%0.34831%0.305SS..G310 helixtrans-79.4-6.7173.7-65.8179.9-172.3161.20112.5D34 P35 C39 P72D34-K37 HydrophobicContact CB-CB 4.47Å; D34-K37 HydrophobicContact CB-CD 3.82Å; D34-K37 HydrophobicContact CB-CG 4.17Å; D34-K37 WeakPolarHBondContact O-CB 3.2Å; D34-K37 PolarHBondContact O-N 3.13Å; D34-K37 IonicContact OD2-NZ 3.92Å; D34-K37 PolarHBondContact OD2-NZ 3.12Å; P35-K37 PolarHBondContact O-N 3.14Å; K37-C39 PolarHBondContact O-N 2.98Å; K37-P72 HydrophobicContact CB-CB 3.8Å; K37-P72 HydrophobicContact CB-CG 4.04Å
38Y98.4Very high98.2Very high21 Ų2155.6 Ų55.68%0.08229%0.286CS..  trans-78.8114.2176.7-176.6-129.4000110.9L9 R11 L14 W32 P35 D36 P40 P51L9-Y38 PolarHBondContact O-OH 2.95Å; R11-Y38 HydrophobicContact CB-CD1 4.1Å; R11-Y38 HydrophobicContact CB-CE1 4.3Å; R11-Y38 HydrophobicContact CG-CD1 4.28Å; L14-Y38 HydrophobicContact CD2-CE1 4.22Å; L14-Y38 HydrophobicContact CD2-CE2 4.24Å; W32-Y38 AromaticContact CH2-CD1 3.94Å; W32-Y38 HydrophobicContact CH2-CD1 3.94Å; W32-Y38 HydrophobicContact CH2-CD2 4.42Å; W32-Y38 HydrophobicContact CH2-CE1 4.45Å; W32-Y38 AromaticContact CH2-CG 3.92Å; W32-Y38 HydrophobicContact CH2-CG 3.92Å; W32-Y38 HydrophobicContact CZ3-CD1 4.45Å; W32-Y38 HydrophobicContact CZ3-CG 4.1Å; P35-Y38 VanDerWaalsContact O-CB 3.26Å; P35-Y38 WeakPolarHBondContact O-CB 3.35Å; P35-Y38 PolarHBondContact O-N 3.28Å; D36-Y38 PolarHBondContact O-N 2.9Å; Y38-P40 HydrophobicContact CD1-CG 4.17Å; Y38-P40 HydrophobicContact CE1-CB 4.4Å; Y38-P40 HydrophobicContact CE1-CG 3.64Å; Y38-P51 HydrophobicContact CD2-CB 4.39Å; Y38-P51 HydrophobicContact CD2-CG 4.04Å; Y38-P51 HydrophobicContact CE2-CB 4.44Å; Y38-P51 HydrophobicContact CE2-CG 3.65Å
39C97.6Very high98.2Very high80 Ų8055 Ų5554%0.54129%0.288SS..  trans-120.6100.6175.8-179.60000108.8K37 K44K37-C39 PolarHBondContact O-N 2.98Å; C39-K44 PolarHBondContact O-NZ 3.19Å
40P98.3Very high98.1Very high49 Ų4950.5 Ų50.532%0.31827%0.265SS..  trans-61.3139.9179.6-15.825.2000111.6C7 H8 Y38C7-P40 WeakPolarHBondContact O-CA 3.25Å; H8-P40 WeakPolarHBondContact O-CB 3.33Å; Y38-P40 HydrophobicContact CD1-CG 4.17Å; Y38-P40 HydrophobicContact CE1-CB 4.4Å; Y38-P40 HydrophobicContact CE1-CG 3.64Å
41S98.7Very high98.1Very high14 Ų1450.2 Ų50.210%0.09826%0.263CS..EExtended strand (participates in β ladder)trans-161.2144.9173.9156.80000111.7C7 N43 N262C7-S41 CarbonylContact C-O 3.59Å; C7-S41 VanDerWaalsContact C-O 3.31Å; C7-S41 PolarHBondContact N-O 2.98Å; C7-S41 PolarHBondContact O-N 3.26Å; S41-N43 PolarHBondContact O-N 2.87Å; S41-N43 PolarHBondContact OG-N 3.46Å; S41-N262 WeakPolarHBondContact CA-OD1 3.26Å; S41-N262 WeakPolarHBondContact CB-OD1 3.4Å; S41-N262 PolarHBondContact OG-OD1 3.39Å
42Y98.7Very high98.2Very high42 Ų4246.8 Ų46.817%0.16525%0.247CC..EExtended strand (participates in β ladder)trans-67.6-13.1173.2-68.1-82.5000112.7S6 H8 Y126 N262 T263 P264 L267S6-Y42 WeakPolarHBondContact CB-O 3.31Å; S6-Y42 WeakPolarHBondContact OG-CA 3.43Å; H8-Y42 HydrophobicContact CB-CD1 3.94Å; H8-Y42 HydrophobicContact CB-CD2 4.12Å; H8-Y42 HydrophobicContact CB-CE1 3.93Å; H8-Y42 HydrophobicContact CB-CE2 4.09Å; H8-Y42 HydrophobicContact CB-CG 4.04Å; H8-Y42 AromaticContact CD2-CE1 3.39Å; H8-Y42 WeakPolarHBondContact CD2-CE1 3.18Å; H8-Y42 AromaticContact CD2-CZ 3.28Å; H8-Y42 PolarHBondContact CD2-OH 3.24Å; H8-Y42 AromaticContact CE1-CE1 3.78Å; H8-Y42 AromaticContact CG-CD1 3.75Å; H8-Y42 AromaticContact CG-CE1 3.34Å; H8-Y42 AromaticContact CG-CZ 3.58Å; H8-Y42 AromaticContact ND1-CD1 3.93Å; H8-Y42 AromaticContact ND1-CE1 3.6Å; H8-Y42 AromaticContact NE2-CE1 3.67Å; H8-Y42 AromaticContact NE2-CZ 3.85Å; Y42-Y126 VanDerWaalsContact O-CE2 3.29Å; Y42-Y126 WeakPolarHBondContact O-CE2 3.2Å; Y42-Y126 PolarHBondContact O-OH 2.87Å; Y42-N262 WeakPolarHBondContact CD2-OD1 3.44Å; Y42-N262 PolarHBondContact N-OD1 3.46Å; Y42-T263 WeakPolarHBondContact CB-O 3.49Å; Y42-T263 VanDerWaalsContact CD2-C 3.49Å; Y42-P264 HydrophobicContact CE1-CB 4.27Å; Y42-P264 HydrophobicContact CE1-CG 4.46Å; Y42-P264 HydrophobicContact CE2-CG 3.94Å; Y42-L267 HydrophobicContact CD1-CD2 3.62Å; Y42-L267 HydrophobicContact CD1-CG 3.93Å; Y42-L267 HydrophobicContact CE1-CD2 4.09Å; Y42-L267 HydrophobicContact CE1-CG 4.38Å
43N98.6Very high98.2Very high3 Ų345.2 Ų45.22%0.01624%0.241CC..EExtended strand (participates in β ladder)trans-143.859.6-165.6-156.4-2000113.1R4 T5 S41 V256 N258 N261R4-N43 WeakPolarHBondContact CD-OD1 3.37Å; R4-N43 WeakPolarHBondContact CG-OD1 3.39Å; R4-N43 PolarHBondContact NH1-ND2 3.11Å; R4-N43 PolarHBondContact NH1-OD1 2.98Å; T5-N43 CarbonylContact O-C 3.6Å; S41-N43 PolarHBondContact O-N 2.87Å; S41-N43 PolarHBondContact OG-N 3.46Å; N43-V256 PolarHBondContact ND2-O 3.42Å; N43-V256 VanDerWaalsContact ND2-O 3.12Å; N43-N258 PolarHBondContact ND2-O 3.47Å; N43-N258 VanDerWaalsContact ND2-O 3.13Å; N43-N261 WeakPolarHBondContact CB-O 3.28Å; N43-N261 PolarHBondContact ND2-O 3.1Å
44K98.6Very high98.2Very high10 Ų1041.2 Ų41.24%0.04323%0.226CC..EExtended strand (participates in β ladder)trans-71.6125.5179.7-52.4-64.6-67.7-175.40111R4 T5 C7 C39 N49R4-K44 WeakPolarHBondContact CA-O 3.44Å; R4-K44 WeakPolarHBondContact CD-O 3.46Å; T5-K44 PolarHBondContact N-O 3.31Å; T5-K44 WeakPolarHBondContact O-CB 3.37Å; T5-K44 PolarHBondContact O-N 3.34Å; T5-K44 WeakPolarHBondContact OG1-CB 3.43Å; C7-K44 HydrophobicContact CB-CG 4.19Å; C39-K44 PolarHBondContact O-NZ 3.19Å; K44-N49 WeakPolarHBondContact CE-O 3.41Å; K44-N49 PolarHBondContact NZ-O 3.44Å
45S97.8Very high98.3Very high35 Ų3537.4 Ų37.425%0.24521%0.206CC..  trans-109.8168.3176.465.80000112S48S45-S48 WeakPolarHBondContact O-CB 3.44Å; S45-S48 PolarHBondContact O-N 3.34Å; S45-S48 PolarHBondContact O-OG 3.15Å
46P97.7Very high98.3Very high39 Ų3937.5 Ų37.525%0.25320%0.201SC..THydrogen-bonded Turntrans-50.1153.5166.2-26.435.8000111G3 S48 T95G3-P46 WeakPolarHBondContact O-CD 3.23Å; P46-S48 PolarHBondContact O-N 3.47Å; P46-T95 HydrophobicContact CB-CG2 4.26Å; P46-T95 HydrophobicContact CG-CG2 3.63Å
47Q96.3Very high98.3Very high130 Ų13032.1 Ų32.161%0.60717%0.172SC*.THydrogen-bonded Turntrans71.4-14.6-172.9-49173.1-16.900115.4W75Q47-W75 WeakPolarHBondContact CA-O 3.43Å; Q47-W75 PolarHBondContact N-O 3.45Å
48S97.6Very high98.3Very high30 Ų3030.6 Ų30.621%0.2117%0.166CC..SBendtrans-75.8160.2169.876.30000111.9S45 P46 W75S45-S48 WeakPolarHBondContact O-CB 3.44Å; S45-S48 PolarHBondContact O-N 3.34Å; S45-S48 PolarHBondContact O-OG 3.15Å; P46-S48 PolarHBondContact O-N 3.47Å; S48-W75 PolarHBondContact O-N 3.28Å
49N98.5Very high98.3Very high52 Ų5232.6 Ų32.628%0.27818%0.175SC..EExtended strand (participates in β ladder)trans-85.7134.7172.1-66.7-26.4000110.9K44 P72 M73 R74K44-N49 WeakPolarHBondContact CE-O 3.41Å; K44-N49 PolarHBondContact NZ-O 3.44Å; N49-P72 HydrophobicContact CB-CB 4.13Å; N49-M73 CarbonylContact C-O 3.57Å; N49-M73 VanDerWaalsContact CA-O 3.28Å; N49-M73 WeakPolarHBondContact CA-O 3.46Å; N49-R74 WeakPolarHBondContact OD1-CA 3.3Å; N49-R74 PolarHBondContact OD1-N 3.27Å
50N98.1Very high98.3Very high0 Ų031.9 Ų31.90%016%0.164CC..EExtended strand (participates in β ladder)trans-130.6142.3175.9-155.652.5000109.4C7 P72 M73 V120 L121 Y195C7-N50 WeakPolarHBondContact CB-OD1 3.43Å; N50-P72 WeakPolarHBondContact O-CA 3.43Å; N50-M73 PolarHBondContact N-O 3.06Å; N50-M73 PolarHBondContact O-N 2.86Å; N50-V120 WeakPolarHBondContact ND2-CG1 3.38Å; N50-L121 PolarHBondContact ND2-O 3.38Å; N50-Y195 HydrophobicContact CB-CE1 4.06Å; N50-Y195 WeakPolarHBondContact CB-OH 3.49Å
51P98.8Very high98.1Very high0 Ų038.6 Ų38.60%019%0.188CC..EExtended strand (participates in β ladder)trans-69.3135178.628.4-32.1000110.3C7 L14 W32 Y38 I70 L121C7-P51 VanDerWaalsContact SG-CG 3.56Å; L14-P51 HydrophobicContact CD2-CB 3.88Å; L14-P51 HydrophobicContact CD2-CG 3.54Å; W32-P51 HydrophobicContact CH2-CB 4.33Å; Y38-P51 HydrophobicContact CD2-CB 4.39Å; Y38-P51 HydrophobicContact CD2-CG 4.04Å; Y38-P51 HydrophobicContact CE2-CB 4.44Å; Y38-P51 HydrophobicContact CE2-CG 3.65Å; P51-I70 HydrophobicContact CB-CD1 4.07Å; P51-I70 HydrophobicContact CB-CG1 4.05Å; P51-L121 HydrophobicContact CB-CD1 4.43Å; P51-L121 HydrophobicContact CG-CB 4.41Å; P51-L121 PolarHBondContact O-N 3.22Å; P51-L121 VanDerWaalsContact O-N 3.16Å
52V98.9Very high98Very high0 Ų045.8 Ų45.80%023%0.226CC..EExtended strand (participates in β ladder)trans-128.6149.1172.9-470000109.7L54 I70 A71 M73 C118 V119 V120 Y195V52-L54 HydrophobicContact CG2-CD2 4.42Å; V52-I70 WeakPolarHBondContact O-CA 3.38Å; V52-A71 PolarHBondContact N-O 2.99Å; V52-A71 PolarHBondContact O-N 3.11Å; V52-M73 HydrophobicContact CG1-CB 4.48Å; V52-M73 HydrophobicContact CG2-CB 4.42Å; V52-M73 HydrophobicContact CG2-CE 3.72Å; V52-M73 HydrophobicContact CG2-CG 3.78Å; V52-M73 HydrophobicContact CG2-SD 3.56Å; V52-M73 VanDerWaalsContact CG2-SD 3.56Å; V52-C118 HydrophobicContact CB-CB 4.1Å; V52-C118 HydrophobicContact CG2-CB 3.85Å; V52-V119 CarbonylContact C-O 3.54Å; V52-V119 WeakPolarHBondContact CA-O 3.5Å; V52-V119 WeakPolarHBondContact CB-O 3.38Å; V52-V120 HydrophobicContact CG1-CB 4.33Å; V52-V120 HydrophobicContact CG1-CG1 4.35Å; V52-V120 HydrophobicContact CG1-CG2 4.03Å; V52-Y195 HydrophobicContact CG1-CD1 4.03Å; V52-Y195 HydrophobicContact CG1-CE1 4.14Å; V52-Y195 HydrophobicContact CG1-CG 4.33Å
53L98.9Very high97.9Very high4 Ų444.7 Ų44.72%0.02123%0.225CC..EExtended strand (participates in β ladder)trans-85.9141.9165.7-57.2177.2000110P30 I69 I70 C118 V119 L121 L227P30-L53 HydrophobicContact CB-CD2 4.1Å; P30-L53 HydrophobicContact CG-CD2 4.17Å; L53-I69 CarbonylContact C-O 3.6Å; L53-I69 VanDerWaalsContact CA-O 3.26Å; L53-I69 WeakPolarHBondContact CA-O 3.14Å; L53-I70 HydrophobicContact CD2-CB 3.89Å; L53-I70 HydrophobicContact CD2-CD1 4.44Å; L53-I70 HydrophobicContact CD2-CG1 4.29Å; L53-C118 CarbonylContact O-C 3.59Å; L53-C118 WeakPolarHBondContact O-CA 3.24Å; L53-C118 WeakPolarHBondContact O-CB 3.47Å; L53-V119 HydrophobicContact CB-CB 4.23Å; L53-V119 PolarHBondContact N-O 3.2Å; L53-V119 PolarHBondContact O-N 3.17Å; L53-L121 HydrophobicContact CD1-CD2 4.21Å; L53-L121 HydrophobicContact CD2-CD1 4.22Å; L53-L121 HydrophobicContact CG-CD1 4.13Å; L53-L121 HydrophobicContact CG-CD2 4.18Å; L53-L121 HydrophobicContact CG-CG 4.35Å; L53-L227 HydrophobicContact CB-CD1 3.85Å; L53-L227 HydrophobicContact CB-CD2 4.25Å; L53-L227 HydrophobicContact CD1-CD1 4.42Å; L53-L227 VanDerWaalsContact O-CD2 3.3Å; L53-L227 WeakPolarHBondContact O-CD2 3.42Å
54L98.9Very high97.9Very high0 Ų046.1 Ų46.10%023%0.233CC..EExtended strand (participates in β ladder)trans-147.3159.3171.367.8166.8000110.2V52 H58 F59 I69 A71 M73 C118 F180V52-L54 HydrophobicContact CG2-CD2 4.42Å; L54-H58 HydrophobicContact CD1-CB 4.31Å; L54-F59 HydrophobicContact CD1-CE2 3.62Å; L54-F59 HydrophobicContact CD1-CZ 4.08Å; L54-F59 HydrophobicContact CD2-CE2 4.15Å; L54-F59 HydrophobicContact CG-CE2 3.93Å; L54-I69 HydrophobicContact CD2-CB 3.99Å; L54-I69 HydrophobicContact CD2-CG2 3.91Å; L54-I69 HydrophobicContact CG-CB 4.36Å; L54-I69 PolarHBondContact N-O 2.84Å; L54-I69 PolarHBondContact O-N 2.88Å; L54-A71 HydrophobicContact CD2-CB 4Å; L54-M73 HydrophobicContact CD1-CE 3.6Å; L54-M73 HydrophobicContact CD2-CE 4.03Å; L54-M73 HydrophobicContact CG-CE 4.38Å; L54-C118 HydrophobicContact CB-CB 4.45Å; L54-F180 HydrophobicContact CB-CE1 4.3Å; L54-F180 HydrophobicContact CD1-CE1 3.98Å; L54-F180 HydrophobicContact CD1-CE2 4.37Å; L54-F180 HydrophobicContact CD1-CZ 3.81Å
55S98.9Very high97.9Very high0 Ų046 Ų460%023%0.233CC..EExtended strand (participates in β ladder)trans-64.1139.5178.3177.90000112.1L57 H58 S65 L227S55-L57 PolarHBondContact O-N 3.42Å; S55-L57 PolarHBondContact OG-N 3.26Å; S55-H58 WeakPolarHBondContact O-CB 3.48Å; S55-H58 PolarHBondContact O-N 2.68Å; S55-H58 VanDerWaalsContact O-N 3.15Å; S55-S65 WeakPolarHBondContact CB-O 3.46Å; S55-S65 VanDerWaalsContact OG-CA 3.31Å; S55-S65 WeakPolarHBondContact OG-CA 3.43Å; S55-S65 PolarHBondContact OG-O 2.74Å; S55-L227 WeakPolarHBondContact CB-O 3.38Å
56R98.8Very high97.9Very high41 Ų4145.1 Ų45.116%0.15523%0.227CC..G310 helixtrans-57.9-29.5173.6-170179.5-174.396.612.7112.5E31 H58 F59 E60 A63 E67 I69E31-R56 IonicContact OE2-CZ 3.44Å; E31-R56 IonicContact OE2-NH1 3.64Å; E31-R56 PolarHBondContact OE2-NH1 3.02Å; E31-R56 IonicContact OE2-NH2 2.87Å; E31-R56 PolarHBondContact OE2-NH2 3.01Å; E31-R56 VanDerWaalsContact OE2-NH2 3.11Å; R56-H58 PolarHBondContact O-N 2.9Å; R56-F59 PolarHBondContact O-N 2.7Å; R56-E60 IonicContact CZ-OE1 3.54Å; R56-E60 IonicContact CZ-OE2 3.04Å; R56-E60 VanDerWaalsContact CZ-OE2 3.28Å; R56-E60 IonicContact NE-OE1 2.75Å; R56-E60 IonicContact NE-OE2 3.11Å; R56-E60 PolarHBondContact NE-OE2 2.89Å; R56-E60 IonicContact NH2-OE1 3.7Å; R56-E60 PolarHBondContact NH2-OE1 3.18Å; R56-E60 IonicContact NH2-OE2 3.49Å; R56-E60 PolarHBondContact NH2-OE2 2.96Å; R56-E60 PolarHBondContact O-N 2.9Å; R56-E60 VanDerWaalsContact O-N 3.11Å; R56-A63 HydrophobicContact CB-CB 4Å; R56-A63 HydrophobicContact CG-CB 3.62Å; R56-E67 HydrophobicContact CB-CB 3.89Å; R56-E67 WeakPolarHBondContact CB-O 3.43Å; R56-E67 PolarHBondContact N-O 2.85Å; R56-I69 HydrophobicContact CB-CG1 4.23Å; R56-I69 HydrophobicContact CG-CD1 4.26Å; R56-I69 HydrophobicContact CG-CG1 4.35Å
57L98.6Very high98Very high44 Ų4444.8 Ų44.823%0.2322%0.222CC..G310 helixtrans-60-18.9178-174.762.3000113.3S55 F59 E60 K61 F229S55-L57 PolarHBondContact O-N 3.42Å; S55-L57 PolarHBondContact OG-N 3.26Å; L57-F59 VanDerWaalsContact C-N 3.26Å; L57-F59 PolarHBondContact O-N 2.74Å; L57-E60 WeakPolarHBondContact CA-O 3.31Å; L57-E60 WeakPolarHBondContact CD1-O 3.39Å; L57-K61 VanDerWaalsContact CD1-O 3.23Å; L57-K61 WeakPolarHBondContact CD1-O 3.41Å; L57-F229 HydrophobicContact CB-CE1 3.81Å; L57-F229 HydrophobicContact CB-CZ 3.89Å; L57-F229 HydrophobicContact CD2-CE1 4.03Å; L57-F229 HydrophobicContact CD2-CE2 3.96Å; L57-F229 HydrophobicContact CD2-CZ 3.53Å; L57-F229 HydrophobicContact CG-CE1 4.06Å; L57-F229 HydrophobicContact CG-CE2 4.44Å; L57-F229 HydrophobicContact CG-CZ 3.6Å
58H98.4Very high98.1Very high49 Ų4938.8 Ų38.823%0.22719%0.194CC..G310 helixtrans-70.2-20.7172-72-53000114.3L54 S55 R56 G115 F180 F229L54-H58 HydrophobicContact CD1-CB 4.31Å; S55-H58 WeakPolarHBondContact O-CB 3.48Å; S55-H58 PolarHBondContact O-N 2.68Å; S55-H58 VanDerWaalsContact O-N 3.15Å; R56-H58 PolarHBondContact O-N 2.9Å; H58-G115 PolarHBondContact CE1-O 3.01Å; H58-G115 VanDerWaalsContact CE1-O 3.25Å; H58-G115 PolarHBondContact NE2-O 2.84Å; H58-F180 AromaticContact CD2-CE1 3.89Å; H58-F180 AromaticContact CD2-CZ 3.68Å; H58-F180 AromaticContact CE1-CZ 3.96Å; H58-F180 AromaticContact CG-CZ 3.9Å; H58-F180 AromaticContact NE2-CE1 3.68Å; H58-F180 AromaticContact NE2-CZ 3.7Å; H58-F229 AromaticContact CD2-CE1 3.79Å; H58-F229 AromaticContact CE1-CD1 3.5Å; H58-F229 AromaticContact CE1-CE1 3.22Å; H58-F229 WeakPolarHBondContact CE1-CE1 3.11Å; H58-F229 AromaticContact CE1-CZ 3.63Å; H58-F229 AromaticContact CG-CE1 3.85Å; H58-F229 AromaticContact ND1-CE1 3.51Å; H58-F229 AromaticContact ND1-CZ 3.69Å; H58-F229 AromaticContact NE2-CD1 3.47Å; H58-F229 WeakPolarHBondContact NE2-CD1 3.41Å; H58-F229 AromaticContact NE2-CE1 3.44Å; H58-F229 WeakPolarHBondContact NE2-CE1 3.31Å
59F97.9Very high98.1Very high63 Ų6337.4 Ų37.428%0.27618%0.184SC..THydrogen-bonded Turntrans-109.2-28.9-179-65.4-82.3000112.6R33 L54 R56 L57 I69R33-F59 HydrophobicContact CB-CZ 4.48Å; R33-F59 HydrophobicContact CG-CE1 4.35Å; R33-F59 HydrophobicContact CG-CZ 4.3Å; L54-F59 HydrophobicContact CD1-CE2 3.62Å; L54-F59 HydrophobicContact CD1-CZ 4.08Å; L54-F59 HydrophobicContact CD2-CE2 4.15Å; L54-F59 HydrophobicContact CG-CE2 3.93Å; R56-F59 PolarHBondContact O-N 2.7Å; L57-F59 VanDerWaalsContact C-N 3.26Å; L57-F59 PolarHBondContact O-N 2.74Å; F59-I69 HydrophobicContact CD2-CB 4.3Å; F59-I69 HydrophobicContact CD2-CG1 3.81Å; F59-I69 HydrophobicContact CD2-CG2 4.26Å; F59-I69 HydrophobicContact CE2-CB 4.05Å; F59-I69 HydrophobicContact CE2-CG1 4.09Å; F59-I69 HydrophobicContact CE2-CG2 3.71Å; F59-I69 HydrophobicContact CZ-CG2 4.37Å
60E98.1Very high98.1Very high65 Ų6534.9 Ų34.930%0.30417%0.171SC..  trans-133.5120.4-172.4-70.1173.2-160.500110.2R33 R56 L57 D62 A63R33-E60 IonicContact NH2-OE1 2.76Å; R33-E60 PolarHBondContact NH2-OE1 2.83Å; R56-E60 IonicContact CZ-OE1 3.54Å; R56-E60 IonicContact CZ-OE2 3.04Å; R56-E60 VanDerWaalsContact CZ-OE2 3.28Å; R56-E60 IonicContact NE-OE1 2.75Å; R56-E60 IonicContact NE-OE2 3.11Å; R56-E60 PolarHBondContact NE-OE2 2.89Å; R56-E60 IonicContact NH2-OE1 3.7Å; R56-E60 PolarHBondContact NH2-OE1 3.18Å; R56-E60 IonicContact NH2-OE2 3.49Å; R56-E60 PolarHBondContact NH2-OE2 2.96Å; R56-E60 PolarHBondContact O-N 2.9Å; R56-E60 VanDerWaalsContact O-N 3.11Å; L57-E60 WeakPolarHBondContact CA-O 3.31Å; L57-E60 WeakPolarHBondContact CD1-O 3.39Å; E60-D62 VanDerWaalsContact C-N 3.28Å; E60-D62 PolarHBondContact O-N 3.4Å; E60-A63 HydrophobicContact CB-CB 3.79Å; E60-A63 WeakPolarHBondContact O-CB 3.43Å; E60-A63 PolarHBondContact O-N 3.12Å
61K93.9Very high98.2Very high189 Ų18935.3 Ų35.382%0.82217%0.174SC*.THydrogen-bonded Turntrans-63.1-29.5-169.9-70.3-177.5178.3177.80114.8L57L57-K61 VanDerWaalsContact CD1-O 3.23Å; L57-K61 WeakPolarHBondContact CD1-O 3.41Å
62D95.6Very high98.2Very high166 Ų16635.6 Ų35.689%0.88818%0.176SC*.THydrogen-bonded Turntrans-11011.4-175.1-53-52.7000112.3E60E60-D62 VanDerWaalsContact C-N 3.28Å; E60-D62 PolarHBondContact O-N 3.4Å
63A97.8Very high98.2Very high19 Ų1935.7 Ų35.716%0.15718%0.176CC..SBendtrans-71.2147.9178.100000111.7R56 E60 S65R56-A63 HydrophobicContact CB-CB 4Å; R56-A63 HydrophobicContact CG-CB 3.62Å; E60-A63 HydrophobicContact CB-CB 3.79Å; E60-A63 WeakPolarHBondContact O-CB 3.43Å; E60-A63 PolarHBondContact O-N 3.12Å; A63-S65 PolarHBondContact O-N 2.65Å
64D98Very high98.2Very high33 Ų3336.9 Ų36.918%0.17618%0.18CC..  trans-61.3120.1166.1-175.4-33.9000109R23 S66 E67R23-D64 WeakPolarHBondContact CD-OD2 3.26Å; R23-D64 WeakPolarHBondContact CG-OD2 3.49Å; R23-D64 IonicContact CZ-OD1 3.28Å; R23-D64 IonicContact NE-OD1 3.06Å; R23-D64 PolarHBondContact NE-OD1 3.33Å; R23-D64 IonicContact NE-OD2 3.8Å; R23-D64 IonicContact NH2-OD1 2.68Å; D64-S66 VanDerWaalsContact CG-OG 3.29Å; D64-S66 PolarHBondContact O-N 2.98Å; D64-S66 VanDerWaalsContact O-N 3.17Å; D64-S66 VanDerWaalsContact OD1-CB 3.28Å; D64-S66 WeakPolarHBondContact OD1-CB 3.3Å; D64-S66 PolarHBondContact OD1-N 3.06Å; D64-S66 PolarHBondContact OD1-OG 2.93Å; D64-E67 HydrophobicContact CB-CG 4.16Å; D64-E67 WeakPolarHBondContact O-CB 3.32Å; D64-E67 PolarHBondContact O-N 2.99Å
65S97.9Very high98.2Very high6 Ų636.9 Ų36.94%0.04218%0.18CC..THydrogen-bonded Turntrans-69.7-11.1-175.455.70000114.1R23 S55 A63 D228R23-S65 PolarHBondContact NH2-OG 3.28Å; S55-S65 WeakPolarHBondContact CB-O 3.46Å; S55-S65 VanDerWaalsContact OG-CA 3.31Å; S55-S65 WeakPolarHBondContact OG-CA 3.43Å; S55-S65 PolarHBondContact OG-O 2.74Å; A63-S65 PolarHBondContact O-N 2.65Å; S65-D228 VanDerWaalsContact CB-OD1 3.24Å; S65-D228 WeakPolarHBondContact CB-OD1 3.18Å; S65-D228 PolarHBondContact OG-OD1 2.91Å
66S98.4Very high98.1Very high17 Ų1737 Ų3712%0.11918%0.182CC..THydrogen-bonded Turntrans-80.6-16.9170.8730000113.5R23 D64R23-S66 WeakPolarHBondContact CG-OG 3.39Å; R23-S66 PolarHBondContact N-OG 3.06Å; D64-S66 VanDerWaalsContact CG-OG 3.29Å; D64-S66 PolarHBondContact O-N 2.98Å; D64-S66 VanDerWaalsContact O-N 3.17Å; D64-S66 VanDerWaalsContact OD1-CB 3.28Å; D64-S66 WeakPolarHBondContact OD1-CB 3.3Å; D64-S66 PolarHBondContact OD1-N 3.06Å; D64-S66 PolarHBondContact OD1-OG 2.93Å
67E98.8Very high98.1Very high32 Ų3235.1 Ų35.115%0.1518%0.175CC..SBendtrans-70.6143.1172.4-70-168.7-152.100110.9Y20 R28 R56 D64Y20-E67 WeakPolarHBondContact OH-CA 3.4Å; R28-E67 VanDerWaalsContact CZ-CD 3.48Å; R28-E67 IonicContact CZ-OE1 3.18Å; R28-E67 IonicContact CZ-OE2 2.7Å; R28-E67 IonicContact NH1-OE1 2.79Å; R28-E67 PolarHBondContact NH1-OE1 3Å; R28-E67 VanDerWaalsContact NH1-OE1 3.08Å; R28-E67 IonicContact NH1-OE2 3.69Å; R28-E67 PolarHBondContact NH1-OE2 2.83Å; R28-E67 VanDerWaalsContact NH1-OE2 3.17Å; R28-E67 IonicContact NH2-OE1 2.74Å; R28-E67 PolarHBondContact NH2-OE1 2.58Å; R56-E67 HydrophobicContact CB-CB 3.89Å; R56-E67 WeakPolarHBondContact CB-O 3.43Å; R56-E67 PolarHBondContact N-O 2.85Å; D64-E67 HydrophobicContact CB-CG 4.16Å; D64-E67 WeakPolarHBondContact O-CB 3.32Å; D64-E67 PolarHBondContact O-N 2.99Å
68R98.8Very high98.1Very high5 Ų533 Ų332%0.01916%0.164CC..EExtended strand (participates in β ladder)trans-113135.9-170-55.7178.5-170.5172.74.8111.3Y20 P30 E31 E220 S224 L227Y20-R68 HydrophobicContact CD1-CG 4.47Å; Y20-R68 HydrophobicContact CD2-CG 4Å; Y20-R68 VanDerWaalsContact CD2-NE 3.32Å; Y20-R68 HydrophobicContact CE1-CB 3.96Å; Y20-R68 HydrophobicContact CE1-CG 4.17Å; Y20-R68 HydrophobicContact CE2-CB 4.23Å; Y20-R68 HydrophobicContact CE2-CG 3.68Å; Y20-R68 HydrophobicContact CG-CG 4.41Å; Y20-R68 PolarHBondContact OH-N 3.03Å; P30-R68 WeakPolarHBondContact CA-O 3.29Å; P30-R68 HydrophobicContact CB-CB 4.21Å; E31-R68 PolarHBondContact N-O 3.24Å; R68-E220 IonicContact CZ-OE2 3.72Å; R68-E220 IonicContact NH1-OE1 3.73Å; R68-E220 IonicContact NH1-OE2 3.41Å; R68-E220 PolarHBondContact NH1-OE2 2.98Å; R68-E220 IonicContact NH2-OE2 3.49Å; R68-E220 PolarHBondContact NH2-OE2 3.36Å; R68-S224 PolarHBondContact NH2-OG 3.02Å; R68-L227 HydrophobicContact CG-CD1 3.95Å
69I98.9Very high98.1Very high0 Ų030.7 Ų30.70%015%0.153CC..EExtended strand (participates in β ladder)trans-101.6144.8164.3-63.7-59.2000108.3E31 R33 L53 L54 R56 F59 A71E31-I69 HydrophobicContact CB-CD1 3.78Å; E31-I69 HydrophobicContact CG-CD1 4.33Å; E31-I69 CarbonylContact O-C 3.52Å; E31-I69 WeakPolarHBondContact O-CA 3.4Å; R33-I69 HydrophobicContact CB-CG2 4.08Å; R33-I69 HydrophobicContact CG-CG2 3.64Å; L53-I69 CarbonylContact C-O 3.6Å; L53-I69 VanDerWaalsContact CA-O 3.26Å; L53-I69 WeakPolarHBondContact CA-O 3.14Å; L54-I69 HydrophobicContact CD2-CB 3.99Å; L54-I69 HydrophobicContact CD2-CG2 3.91Å; L54-I69 HydrophobicContact CG-CB 4.36Å; L54-I69 PolarHBondContact N-O 2.84Å; L54-I69 PolarHBondContact O-N 2.88Å; R56-I69 HydrophobicContact CB-CG1 4.23Å; R56-I69 HydrophobicContact CG-CD1 4.26Å; R56-I69 HydrophobicContact CG-CG1 4.35Å; F59-I69 HydrophobicContact CD2-CB 4.3Å; F59-I69 HydrophobicContact CD2-CG1 3.81Å; F59-I69 HydrophobicContact CD2-CG2 4.26Å; F59-I69 HydrophobicContact CE2-CB 4.05Å; F59-I69 HydrophobicContact CE2-CG1 4.09Å; F59-I69 HydrophobicContact CE2-CG2 3.71Å; F59-I69 HydrophobicContact CZ-CG2 4.37Å; I69-A71 HydrophobicContact CG2-CB 4.34Å
70I98.9Very high98.1Very high0 Ų030.1 Ų30.10%016%0.157CC..EExtended strand (participates in β ladder)trans-109125.5165-177.3165.3000109L14 P30 E31 W32 R33 P51 V52 L53 L121L14-I70 HydrophobicContact CD2-CD1 3.87Å; L14-I70 HydrophobicContact CG-CD1 4.3Å; P30-I70 HydrophobicContact CB-CB 4.07Å; P30-I70 HydrophobicContact CB-CG2 3.95Å; P30-I70 HydrophobicContact CG-CB 4.19Å; P30-I70 HydrophobicContact CG-CG2 3.98Å; E31-I70 WeakPolarHBondContact O-CG2 3.42Å; E31-I70 PolarHBondContact O-N 3.45Å; W32-I70 CarbonylContact C-O 3.49Å; W32-I70 WeakPolarHBondContact CA-O 3.36Å; W32-I70 HydrophobicContact CB-CG2 4.29Å; W32-I70 HydrophobicContact CD2-CG1 4.45Å; W32-I70 HydrophobicContact CD2-CG2 3.51Å; W32-I70 VanDerWaalsContact CE2-CG2 3.49Å; W32-I70 HydrophobicContact CE3-CG1 4.41Å; W32-I70 HydrophobicContact CE3-CG2 4.15Å; W32-I70 HydrophobicContact CG-CG2 3.56Å; W32-I70 HydrophobicContact CH2-CD1 3.83Å; W32-I70 HydrophobicContact CH2-CG1 4.05Å; W32-I70 HydrophobicContact CZ2-CD1 3.55Å; W32-I70 HydrophobicContact CZ2-CG1 4.04Å; W32-I70 HydrophobicContact CZ2-CG2 4.15Å; W32-I70 HydrophobicContact CZ3-CD1 4.49Å; W32-I70 HydrophobicContact CZ3-CG1 4.22Å; R33-I70 PolarHBondContact N-O 3.33Å; P51-I70 HydrophobicContact CB-CD1 4.07Å; P51-I70 HydrophobicContact CB-CG1 4.05Å; V52-I70 WeakPolarHBondContact O-CA 3.38Å; L53-I70 HydrophobicContact CD2-CB 3.89Å; L53-I70 HydrophobicContact CD2-CD1 4.44Å; L53-I70 HydrophobicContact CD2-CG1 4.29Å; I70-L121 HydrophobicContact CD1-CD1 3.75Å; I70-L121 HydrophobicContact CG1-CD1 4.45Å
71A98.8Very high98Very high8 Ų831.8 Ų31.87%0.06616%0.161CC..EExtended strand (participates in β ladder)trans-141.5133.9-177.700000111.2R33 V52 L54 I69 M73R33-A71 HydrophobicContact CB-CB 4.25Å; V52-A71 PolarHBondContact N-O 2.99Å; V52-A71 PolarHBondContact O-N 3.11Å; L54-A71 HydrophobicContact CD2-CB 4Å; I69-A71 HydrophobicContact CG2-CB 4.34Å; A71-M73 PolarHBondContact O-N 3.12Å
72P98.8Very high98.1Very high7 Ų723.7 Ų23.75%0.04513%0.126CC..EExtended strand (participates in β ladder)trans-66.5125.2168.2-20.234.5000110.6W32 R33 D34 K37 N49 N50W32-P72 HydrophobicContact CZ3-CG 4.04Å; R33-P72 WeakPolarHBondContact O-CD 3.46Å; D34-P72 WeakPolarHBondContact O-CD 3.48Å; D34-P72 WeakPolarHBondContact O-CG 3.11Å; K37-P72 HydrophobicContact CB-CB 3.8Å; K37-P72 HydrophobicContact CB-CG 4.04Å; N49-P72 HydrophobicContact CB-CB 4.13Å; N50-P72 WeakPolarHBondContact O-CA 3.43Å
73M98.9Very high98.1Very high1 Ų123.7 Ų23.71%0.00512%0.118CC..EExtended strand (participates in β ladder)trans-124150.5175.2-65.6-166.2-177.200110.9N49 N50 V52 L54 A71 W75 F180 Y193 Y195N49-M73 CarbonylContact C-O 3.57Å; N49-M73 VanDerWaalsContact CA-O 3.28Å; N49-M73 WeakPolarHBondContact CA-O 3.46Å; N50-M73 PolarHBondContact N-O 3.06Å; N50-M73 PolarHBondContact O-N 2.86Å; V52-M73 HydrophobicContact CG1-CB 4.48Å; V52-M73 HydrophobicContact CG2-CB 4.42Å; V52-M73 HydrophobicContact CG2-CE 3.72Å; V52-M73 HydrophobicContact CG2-CG 3.78Å; V52-M73 HydrophobicContact CG2-SD 3.56Å; V52-M73 VanDerWaalsContact CG2-SD 3.56Å; L54-M73 HydrophobicContact CD1-CE 3.6Å; L54-M73 HydrophobicContact CD2-CE 4.03Å; L54-M73 HydrophobicContact CG-CE 4.38Å; A71-M73 PolarHBondContact O-N 3.12Å; M73-W75 PolarHBondContact O-N 2.94Å; M73-F180 HydrophobicContact CE-CB 4.37Å; M73-F180 HydrophobicContact CE-CD1 4.47Å; M73-F180 HydrophobicContact CE-CD2 4.1Å; M73-F180 HydrophobicContact CE-CG 4.08Å; M73-F180 HydrophobicContact SD-CB 3.66Å; M73-F180 HydrophobicContact SD-CD2 4.35Å; M73-F180 HydrophobicContact SD-CG 4.04Å; M73-Y193 HydrophobicContact CE-CD1 3.89Å; M73-Y193 HydrophobicContact CE-CG 4.37Å; M73-Y195 HydrophobicContact CB-CD1 3.67Å; M73-Y195 HydrophobicContact CB-CE1 4.33Å; M73-Y195 WeakPolarHBondContact O-CE1 3.44Å
74R98.7Very high98Very high29 Ų2927.2 Ų27.211%0.10913%0.131CC..EExtended strand (participates in β ladder)trans-67.5127.3175.7179.1-175-178.9-99.914.2110.6N49 G76 V78 P87 L192 Y193 S194 Y195N49-R74 WeakPolarHBondContact OD1-CA 3.3Å; N49-R74 PolarHBondContact OD1-N 3.27Å; R74-G76 PolarHBondContact NH1-O 2.92Å; R74-G76 PolarHBondContact O-N 3.17Å; R74-V78 VanDerWaalsContact NH1-CG2 3.33Å; R74-P87 PolarHBondContact NH2-O 2.85Å; R74-L192 HydrophobicContact CB-CD1 4.12Å; R74-Y193 PolarHBondContact N-O 3.27Å; R74-S194 CarbonylContact O-C 3.54Å; R74-S194 WeakPolarHBondContact O-CA 3.14Å; R74-S194 WeakPolarHBondContact O-CB 3.44Å; R74-Y195 WeakPolarHBondContact O-CD1 3.04Å; R74-Y195 PolarHBondContact O-N 3.03Å
75W98.6Very high97.8Very high0 Ų027.7 Ų27.70%014%0.137CC..EExtended strand (participates in β ladder)trans-76116.3172.7-170.43.6000111.2C2 T5 Q47 S48 M73 T95 Y195 I197C2-W75 WeakPolarHBondContact O-CZ2 3.48Å; T5-W75 HydrophobicContact CG2-CH2 3.88Å; T5-W75 HydrophobicContact CG2-CZ3 3.99Å; Q47-W75 WeakPolarHBondContact CA-O 3.43Å; Q47-W75 PolarHBondContact N-O 3.45Å; S48-W75 PolarHBondContact O-N 3.28Å; M73-W75 PolarHBondContact O-N 2.94Å; W75-T95 HydrophobicContact CD2-CG2 4.42Å; W75-T95 VanDerWaalsContact CE2-CG2 3.49Å; W75-T95 HydrophobicContact CZ2-CG2 3.7Å; W75-T95 PolarHBondContact NE1-O 3.09Å; W75-Y195 HydrophobicContact CB-CE1 3.77Å; W75-Y195 HydrophobicContact CB-CE2 4.27Å; W75-Y195 WeakPolarHBondContact CB-OH 3.2Å; W75-Y195 AromaticContact CD1-CE2 3.6Å; W75-Y195 AromaticContact CD1-CZ 3.8Å; W75-Y195 HydrophobicContact CD2-CE2 4.46Å; W75-Y195 HydrophobicContact CG-CE1 4.28Å; W75-Y195 AromaticContact CG-CE2 3.89Å; W75-Y195 HydrophobicContact CG-CE2 3.89Å; W75-Y195 AromaticContact CG-CZ 3.6Å; W75-I197 HydrophobicContact CH2-CD1 4.19Å; W75-I197 HydrophobicContact CZ2-CD1 3.51Å; W75-I197 HydrophobicContact CZ2-CG1 4.46Å
76G98.3Very high97.6Very high4 Ų430.8 Ų30.84%0.04115%0.153CC..SBendtrans117.598.2-173.600000108.4R74 V78 S194 Y195R74-G76 PolarHBondContact NH1-O 2.92Å; R74-G76 PolarHBondContact O-N 3.17Å; G76-V78 PolarHBondContact O-N 3.12Å; G76-S194 WeakPolarHBondContact O-CB 3.07Å; G76-Y195 CarbonylContact C-O 3.46Å; G76-Y195 WeakPolarHBondContact CA-O 3.04Å; G76-Y195 PolarHBondContact N-O 2.73Å
77L98.6Very high97.4Very high0 Ų031 Ų310%015%0.154CC..  trans-62.4124.9-174.2-175.6153.2000111P79 T94 F108 P111 I179 D181 Y195 T196L77-P79 HydrophobicContact CD2-CB 4.3Å; L77-P79 HydrophobicContact CD2-CG 3.88Å; L77-P79 WeakPolarHBondContact O-CD 3.42Å; L77-T94 PolarHBondContact N-O 3.35Å; L77-T94 PolarHBondContact N-OG1 3.39Å; L77-T94 VanDerWaalsContact N-OG1 3.1Å; L77-T94 WeakPolarHBondContact O-CB 3.41Å; L77-T94 WeakPolarHBondContact O-CG2 3.36Å; L77-T94 PolarHBondContact O-OG1 3.46Å; L77-F108 HydrophobicContact CD1-CD1 4.29Å; L77-P111 HydrophobicContact CD1-CG 4.49Å; L77-I179 HydrophobicContact CD1-CG2 4.21Å; L77-D181 HydrophobicContact CD1-CB 4.04Å; L77-D181 HydrophobicContact CD2-CB 4.03Å; L77-D181 HydrophobicContact CG-CB 3.87Å; L77-Y195 PolarHBondContact N-O 2.99Å; L77-Y195 VanDerWaalsContact N-O 3.1Å; L77-T196 HydrophobicContact CD1-CG2 4.15Å
78V98.5Very high97.2Very high0 Ų032.6 Ų32.60%017%0.169CC..  trans-98.4108.3170.7-175.30000106.6R74 G76 F82 P87 W183 L192 S194R74-V78 VanDerWaalsContact NH1-CG2 3.33Å; G76-V78 PolarHBondContact O-N 3.12Å; V78-F82 HydrophobicContact CG1-CB 4.12Å; V78-F82 HydrophobicContact CG1-CD1 3.77Å; V78-F82 HydrophobicContact CG1-CG 4.23Å; V78-P87 HydrophobicContact CG2-CB 3.85Å; V78-P87 HydrophobicContact CG2-CG 4.4Å; V78-W183 HydrophobicContact CB-CB 4.23Å; V78-W183 HydrophobicContact CB-CG 4.46Å; V78-W183 HydrophobicContact CG1-CB 3.86Å; V78-W183 HydrophobicContact CG1-CD2 3.8Å; V78-W183 HydrophobicContact CG1-CE3 4.31Å; V78-W183 HydrophobicContact CG1-CG 3.59Å; V78-L192 HydrophobicContact CB-CD2 4.23Å; V78-L192 HydrophobicContact CG2-CD2 3.75Å; V78-S194 PolarHBondContact N-OG 2.75Å
79P98Very high97Very high0 Ų036.5 Ų36.50%019%0.186CC..  trans-64.3144.7-176.2-2132.7000111.3L77 W81 F82 F92 D181L77-P79 HydrophobicContact CD2-CB 4.3Å; L77-P79 HydrophobicContact CD2-CG 3.88Å; L77-P79 WeakPolarHBondContact O-CD 3.42Å; P79-W81 HydrophobicContact CB-CD2 3.94Å; P79-W81 HydrophobicContact CB-CG 4.16Å; P79-W81 HydrophobicContact CB-CZ2 3.78Å; P79-W81 VanDerWaalsContact CB-NE1 3.27Å; P79-W81 HydrophobicContact CG-CH2 4.38Å; P79-W81 HydrophobicContact CG-CZ2 3.77Å; P79-W81 PolarHBondContact O-N 3.29Å; P79-F82 WeakPolarHBondContact O-CB 3.46Å; P79-F82 PolarHBondContact O-N 3.3Å; P79-F92 HydrophobicContact CG-CE2 4.34Å; P79-F92 HydrophobicContact CG-CZ 4.21Å; P79-D181 WeakPolarHBondContact CA-OD2 3.46Å
80S97.6Very high96.8Very high51 Ų5137.8 Ų37.836%0.35719%0.193SC..THydrogen-bonded Turntrans-58.7-18.6-178.877.90000114.2D181 C182S80-D181 PolarHBondContact N-OD2 3.46Å; S80-C182 WeakPolarHBondContact CB-O 3.43Å
81W96.2Very high96.4Very high101 Ų10146.1 Ų46.138%0.38323%0.232SC..THydrogen-bonded Turntrans-91.4-4.9178.954-99.2000113.9P79 K83 F92P79-W81 HydrophobicContact CB-CD2 3.94Å; P79-W81 HydrophobicContact CB-CG 4.16Å; P79-W81 HydrophobicContact CB-CZ2 3.78Å; P79-W81 VanDerWaalsContact CB-NE1 3.27Å; P79-W81 HydrophobicContact CG-CH2 4.38Å; P79-W81 HydrophobicContact CG-CZ2 3.77Å; P79-W81 PolarHBondContact O-N 3.29Å; W81-K83 WeakPolarHBondContact O-CE 3.49Å; W81-K83 WeakPolarHBondContact O-CG 3.47Å; W81-F92 HydrophobicContact CH2-CE1 4.01Å; W81-F92 AromaticContact CH2-CZ 3.64Å; W81-F92 HydrophobicContact CH2-CZ 3.64Å; W81-F92 HydrophobicContact CZ2-CZ 4.12Å
82F97.2Very high96Very high19 Ų1950.1 Ų50.18%0.08325%0.248CC..  trans-61.6137.5179.5-176.5-117.1000111.3V78 P79 E84 K89 L90 W183V78-F82 HydrophobicContact CG1-CB 4.12Å; V78-F82 HydrophobicContact CG1-CD1 3.77Å; V78-F82 HydrophobicContact CG1-CG 4.23Å; P79-F82 WeakPolarHBondContact O-CB 3.46Å; P79-F82 PolarHBondContact O-N 3.3Å; F82-E84 HydrophobicContact CE1-CB 3.72Å; F82-E84 HydrophobicContact CE1-CG 4.46Å; F82-E84 HydrophobicContact CE2-CB 4.08Å; F82-E84 HydrophobicContact CE2-CG 3.93Å; F82-E84 HydrophobicContact CZ-CB 3.44Å; F82-E84 VanDerWaalsContact CZ-CB 3.44Å; F82-E84 HydrophobicContact CZ-CG 3.73Å; F82-K89 HydrophobicContact CZ-CB 4.29Å; F82-L90 HydrophobicContact CD2-CD1 3.51Å; F82-L90 HydrophobicContact CE2-CB 4.36Å; F82-L90 HydrophobicContact CE2-CD1 3.52Å; F82-L90 HydrophobicContact CG-CD1 4.15Å; F82-L90 HydrophobicContact CZ-CB 4.26Å; F82-L90 HydrophobicContact CZ-CD1 4.14Å; F82-W183 HydrophobicContact CD1-CZ2 4.14Å; F82-W183 AromaticContact CD1-NE1 3.94Å; F82-W183 PolarHBondContact O-NE1 3.12Å
83K95.1Very high95.8Very high165 Ų16555.2 Ų55.272%0.71728%0.275SS*.  trans-114.7-13.4-166.5-62.7-56.7-175.7-179.10115.4W81 P186W81-K83 WeakPolarHBondContact O-CE 3.49Å; W81-K83 WeakPolarHBondContact O-CG 3.47Å; K83-P186 WeakPolarHBondContact O-CG 3.44Å
84E95.5Very high95.7Very high93 Ų9355.5 Ų55.544%0.43528%0.276SS..SBendtrans-74.5150.5175.5-60.6-65.5144.100110.4F82 D86 K89 W183F82-E84 HydrophobicContact CE1-CB 3.72Å; F82-E84 HydrophobicContact CE1-CG 4.46Å; F82-E84 HydrophobicContact CE2-CB 4.08Å; F82-E84 HydrophobicContact CE2-CG 3.93Å; F82-E84 HydrophobicContact CZ-CB 3.44Å; F82-E84 VanDerWaalsContact CZ-CB 3.44Å; F82-E84 HydrophobicContact CZ-CG 3.73Å; E84-D86 VanDerWaalsContact C-N 3.27Å; E84-D86 PolarHBondContact O-N 3.12Å; E84-K89 HydrophobicContact CB-CB 4.11Å; E84-K89 HydrophobicContact CB-CD 3.81Å; E84-K89 HydrophobicContact CG-CB 4.09Å; E84-K89 HydrophobicContact CG-CD 4.12Å; E84-K89 IonicContact OE2-NZ 3.57Å; E84-W183 WeakPolarHBondContact O-CZ2 3.43Å
85S93.3Very high95.6Very high44 Ų4454.8 Ų54.831%0.30828%0.275SS..SBendtrans-69.3-20.4179.349.70000115E187S85-E187 VanDerWaalsContact CB-CD 3.46Å; S85-E187 WeakPolarHBondContact CB-OE1 3.08Å; S85-E187 PolarHBondContact OG-OE1 2.96Å
86D93.8Very high95.6Very high70 Ų7055.6 Ų55.637%0.37428%0.28SS..  trans-120.3120.2-178.3-177.6-2.7000111.4E84 S88 K89E84-D86 VanDerWaalsContact C-N 3.27Å; E84-D86 PolarHBondContact O-N 3.12Å; D86-S88 PolarHBondContact O-N 3.3Å; D86-S88 WeakPolarHBondContact OD1-CB 3.28Å; D86-S88 PolarHBondContact OD1-N 3.25Å; D86-S88 PolarHBondContact OD1-OG 3.06Å; D86-S88 WeakPolarHBondContact OD2-CB 3.36Å; D86-S88 PolarHBondContact OD2-OG 3.21Å; D86-K89 HydrophobicContact CB-CD 4.14Å; D86-K89 HydrophobicContact CB-CG 4.26Å; D86-K89 WeakPolarHBondContact O-CB 3.49Å; D86-K89 PolarHBondContact O-N 2.93Å
87P94.7Very high95.5Very high21 Ų2155.5 Ų55.514%0.13628%0.278CS..G310 helixtrans-51.3-22.5171.2-30.437.1000116.1R74 V78 K89 L90 W183 L192R74-P87 PolarHBondContact NH2-O 2.85Å; V78-P87 HydrophobicContact CG2-CB 3.85Å; V78-P87 HydrophobicContact CG2-CG 4.4Å; P87-K89 PolarHBondContact O-N 3.06Å; P87-L90 WeakPolarHBondContact O-CB 3.49Å; P87-L90 PolarHBondContact O-N 3.45Å; P87-W183 HydrophobicContact CG-CE3 4.28Å; P87-W183 HydrophobicContact CG-CH2 4.17Å; P87-W183 HydrophobicContact CG-CZ3 3.73Å; P87-L192 HydrophobicContact CB-CD2 4.21Å; P87-L192 HydrophobicContact CG-CD2 3.58Å
88S93.6Very high95.5Very high67 Ų6758.9 Ų58.947%0.46929%0.291SS..G310 helixtrans-67.7-24177.282.30000112.8D86 L90D86-S88 PolarHBondContact O-N 3.3Å; D86-S88 WeakPolarHBondContact OD1-CB 3.28Å; D86-S88 PolarHBondContact OD1-N 3.25Å; D86-S88 PolarHBondContact OD1-OG 3.06Å; D86-S88 WeakPolarHBondContact OD2-CB 3.36Å; D86-S88 PolarHBondContact OD2-OG 3.21Å; S88-L90 PolarHBondContact O-N 3.27Å
89K94.9Very high95.5Very high87 Ų8759.6 Ų59.638%0.37830%0.296SS..G310 helixtrans-76.9-1180-64.9170.7173.2178.50113.8F82 E84 D86 P87 Q91F82-K89 HydrophobicContact CZ-CB 4.29Å; E84-K89 HydrophobicContact CB-CB 4.11Å; E84-K89 HydrophobicContact CB-CD 3.81Å; E84-K89 HydrophobicContact CG-CB 4.09Å; E84-K89 HydrophobicContact CG-CD 4.12Å; E84-K89 IonicContact OE2-NZ 3.57Å; D86-K89 HydrophobicContact CB-CD 4.14Å; D86-K89 HydrophobicContact CB-CG 4.26Å; D86-K89 WeakPolarHBondContact O-CB 3.49Å; D86-K89 PolarHBondContact O-N 2.93Å; P87-K89 PolarHBondContact O-N 3.06Å; K89-Q91 PolarHBondContact O-N 3.05Å; K89-Q91 PolarHBondContact O-NE2 2.95Å
90L94.5Very high95.4Very high26 Ų2660.4 Ų60.414%0.13630%0.301CS..  trans-64.6117.4178.6-165.871.8000110.5F82 P87 S88 F92 T94F82-L90 HydrophobicContact CD2-CD1 3.51Å; F82-L90 HydrophobicContact CE2-CB 4.36Å; F82-L90 HydrophobicContact CE2-CD1 3.52Å; F82-L90 HydrophobicContact CG-CD1 4.15Å; F82-L90 HydrophobicContact CZ-CB 4.26Å; F82-L90 HydrophobicContact CZ-CD1 4.14Å; P87-L90 WeakPolarHBondContact O-CB 3.49Å; P87-L90 PolarHBondContact O-N 3.45Å; S88-L90 PolarHBondContact O-N 3.27Å; L90-F92 VanDerWaalsContact C-N 3.34Å; L90-F92 HydrophobicContact CD1-CD1 4.45Å; L90-F92 HydrophobicContact CD1-CE1 3.76Å; L90-F92 HydrophobicContact CD1-CE2 4.09Å; L90-F92 HydrophobicContact CD1-CZ 3.55Å; L90-F92 HydrophobicContact CD2-CE2 4.2Å; L90-F92 HydrophobicContact CD2-CZ 4.48Å; L90-F92 HydrophobicContact CG-CE1 4.31Å; L90-F92 HydrophobicContact CG-CE2 4.26Å; L90-F92 HydrophobicContact CG-CZ 4.15Å; L90-F92 PolarHBondContact O-N 3.49Å; L90-T94 HydrophobicContact CD2-CG2 4.04Å
91Q91.8Very high95.3Very high176 Ų17659.1 Ų59.182%0.82229%0.29SS*.  trans-81.3-8.2-170.4-62-59.8-44.100114.8K89K89-Q91 PolarHBondContact O-N 3.05Å; K89-Q91 PolarHBondContact O-NE2 2.95Å
92F90.6Very high95.3Very high91 Ų9154.3 Ų54.340%0.39927%0.272SS..SBendtrans-125.6149.1-176.953.5-92.5000111.6P79 W81 L90 T94P79-F92 HydrophobicContact CG-CE2 4.34Å; P79-F92 HydrophobicContact CG-CZ 4.21Å; W81-F92 HydrophobicContact CH2-CE1 4.01Å; W81-F92 AromaticContact CH2-CZ 3.64Å; W81-F92 HydrophobicContact CH2-CZ 3.64Å; W81-F92 HydrophobicContact CZ2-CZ 4.12Å; L90-F92 VanDerWaalsContact C-N 3.34Å; L90-F92 HydrophobicContact CD1-CD1 4.45Å; L90-F92 HydrophobicContact CD1-CE1 3.76Å; L90-F92 HydrophobicContact CD1-CE2 4.09Å; L90-F92 HydrophobicContact CD1-CZ 3.55Å; L90-F92 HydrophobicContact CD2-CE2 4.2Å; L90-F92 HydrophobicContact CD2-CZ 4.48Å; L90-F92 HydrophobicContact CG-CE1 4.31Å; L90-F92 HydrophobicContact CG-CE2 4.26Å; L90-F92 HydrophobicContact CG-CZ 4.15Å; L90-F92 PolarHBondContact O-N 3.49Å; F92-T94 HydrophobicContact CD2-CG2 3.55Å; F92-T94 HydrophobicContact CE2-CG2 3.47Å; F92-T94 VanDerWaalsContact CE2-CG2 3.47Å; F92-T94 PolarHBondContact O-N 3.11Å
93N92.8Very high95.3Very high115 Ų11555.1 Ų55.162%0.61528%0.277SS*.  trans-80.1117.7-175.2-170.4-24.3000111.4T95N93-T95 WeakPolarHBondContact OD1-CB 3.27Å; N93-T95 PolarHBondContact OD1-N 3.42Å; N93-T95 PolarHBondContact OD1-OG1 3.23Å
94T96.8Very high95.4Very high6 Ų653 Ų534%0.03727%0.269CS..  trans-11617.917654.90000112.9L77 L90 F92 N96 T196L77-T94 PolarHBondContact N-O 3.35Å; L77-T94 PolarHBondContact N-OG1 3.39Å; L77-T94 VanDerWaalsContact N-OG1 3.1Å; L77-T94 WeakPolarHBondContact O-CB 3.41Å; L77-T94 WeakPolarHBondContact O-CG2 3.36Å; L77-T94 PolarHBondContact O-OG1 3.46Å; L90-T94 HydrophobicContact CD2-CG2 4.04Å; F92-T94 HydrophobicContact CD2-CG2 3.55Å; F92-T94 HydrophobicContact CE2-CG2 3.47Å; F92-T94 VanDerWaalsContact CE2-CG2 3.47Å; F92-T94 PolarHBondContact O-N 3.11Å; T94-N96 VanDerWaalsContact C-N 3.27Å; T94-N96 PolarHBondContact O-N 3.36Å; T94-T196 WeakPolarHBondContact O-CB 3.18Å; T94-T196 PolarHBondContact O-OG1 2.68Å
95T97.7Very high95.4Very high15 Ų1553.1 Ų53.19%0.09227%0.268CS..SBendtrans-60.9-39.7174.2-54.80000111.1P46 W75 N93 T196 I197P46-T95 HydrophobicContact CB-CG2 4.26Å; P46-T95 HydrophobicContact CG-CG2 3.63Å; W75-T95 HydrophobicContact CD2-CG2 4.42Å; W75-T95 VanDerWaalsContact CE2-CG2 3.49Å; W75-T95 HydrophobicContact CZ2-CG2 3.7Å; W75-T95 PolarHBondContact NE1-O 3.09Å; N93-T95 WeakPolarHBondContact OD1-CB 3.27Å; N93-T95 PolarHBondContact OD1-N 3.42Å; N93-T95 PolarHBondContact OD1-OG1 3.23Å; T95-T196 PolarHBondContact O-OG1 3.32Å; T95-I197 PolarHBondContact O-N 3.48Å; T95-I197 VanDerWaalsContact O-N 3.11Å
96N98.3Very high95.5Very high17 Ų1759.6 Ų59.69%0.09129%0.286CS..EExtended strand (participates in β ladder)trans-130.4151.6179-56.1109.4000111.6M1 C2 T94 T196 I197 T199M1-N96 HydrophobicContact SD-CB 3.89Å; C2-N96 PolarHBondContact O-ND2 3.38Å; C2-N96 PolarHBondContact O-OD1 3.05Å; C2-N96 PolarHBondContact SG-ND2 3.27Å; T94-N96 VanDerWaalsContact C-N 3.27Å; T94-N96 PolarHBondContact O-N 3.36Å; N96-T196 VanDerWaalsContact CA-OG1 3.26Å; N96-T196 WeakPolarHBondContact CA-OG1 3.21Å; N96-T196 PolarHBondContact N-OG1 3.06Å; N96-I197 CarbonylContact C-O 3.52Å; N96-I197 WeakPolarHBondContact CA-O 3.34Å; N96-T199 HydrophobicContact CB-CG2 3.87Å
97C97Very high95.7Very high2 Ų257 Ų571%0.01427%0.274CS..EExtended strand (participates in β ladder)trans-118.6138.1167.7176.70000108.9I102 F108 T196 I197 I198 T199C97-I102 VanDerWaalsContact SG-CG1 3.58Å; C97-F108 HydrophobicContact CB-CD1 4.14Å; C97-F108 HydrophobicContact CB-CD2 3.91Å; C97-F108 HydrophobicContact CB-CE1 4.07Å; C97-F108 HydrophobicContact CB-CE2 3.83Å; C97-F108 HydrophobicContact CB-CG 4.06Å; C97-F108 HydrophobicContact CB-CZ 3.91Å; C97-F108 WeakPolarHBondContact SG-CD2 3.44Å; C97-F108 VanDerWaalsContact SG-CE2 3.58Å; C97-F108 VanDerWaalsContact SG-CG 3.54Å; C97-T196 HydrophobicContact CB-CG2 3.78Å; C97-T196 PolarHBondContact N-OG1 3.11Å; C97-I197 PolarHBondContact N-O 3.32Å; C97-I198 CarbonylContact O-C 3.57Å; C97-I198 WeakPolarHBondContact O-CA 3.17Å; C97-T199 PolarHBondContact O-N 3.42Å; C97-T199 PolarHBondContact O-OG1 3.17Å
98R98.2Very high95.8Very high70 Ų7056.5 Ų56.526%0.26427%0.269SS..EExtended strand (participates in β ladder)trans-85.2136.4173.1-59.8173.958.890.50.6109.2D100 T101 I102R98-D100 VanDerWaalsContact C-N 3.27Å; R98-D100 WeakPolarHBondContact CB-OD1 3.24Å; R98-D100 IonicContact CZ-OD2 3.11Å; R98-D100 VanDerWaalsContact CZ-OD2 3.28Å; R98-D100 IonicContact NE-OD1 3.59Å; R98-D100 PolarHBondContact NE-OD1 3.48Å; R98-D100 VanDerWaalsContact NE-OD1 3.11Å; R98-D100 IonicContact NE-OD2 2.73Å; R98-D100 PolarHBondContact NE-OD2 3.45Å; R98-D100 IonicContact NH2-OD2 2.71Å; R98-D100 PolarHBondContact NH2-OD2 3.4Å; R98-D100 PolarHBondContact O-N 2.94Å; R98-T101 PolarHBondContact O-N 3.18Å; R98-I102 PolarHBondContact O-N 3.38Å
99S98Very high96Very high15 Ų1558.5 Ų58.511%0.10527%0.269CS..G310 helixtrans-57.8-38.4177.757.80000113.1T101 I102 T199S99-T101 VanDerWaalsContact C-N 3.29Å; S99-T101 PolarHBondContact O-N 3.38Å; S99-I102 WeakPolarHBondContact O-CG2 3.28Å; S99-T199 PolarHBondContact N-O 2.98Å; S99-T199 PolarHBondContact OG-O 3.03Å
100D95.9Very high96.2Very high18 Ų1857 Ų5710%0.09627%0.267CS..G310 helixtrans-63.1-28.7-178.557.69.2000114.8R98R98-D100 VanDerWaalsContact C-N 3.27Å; R98-D100 WeakPolarHBondContact CB-OD1 3.24Å; R98-D100 IonicContact CZ-OD2 3.11Å; R98-D100 VanDerWaalsContact CZ-OD2 3.28Å; R98-D100 IonicContact NE-OD1 3.59Å; R98-D100 PolarHBondContact NE-OD1 3.48Å; R98-D100 VanDerWaalsContact NE-OD1 3.11Å; R98-D100 IonicContact NE-OD2 2.73Å; R98-D100 PolarHBondContact NE-OD2 3.45Å; R98-D100 IonicContact NH2-OD2 2.71Å; R98-D100 PolarHBondContact NH2-OD2 3.4Å; R98-D100 PolarHBondContact O-N 2.94Å
101T96.3Very high96.4Very high23 Ų2355.7 Ų55.714%0.14126%0.261CS..G310 helixtrans-117.39.6-173.850.30000112.8R98 S99 M103 E104 K105R98-T101 PolarHBondContact O-N 3.18Å; S99-T101 VanDerWaalsContact C-N 3.29Å; S99-T101 PolarHBondContact O-N 3.38Å; T101-M103 VanDerWaalsContact C-N 3.29Å; T101-M103 PolarHBondContact O-N 2.7Å; T101-E104 PolarHBondContact O-N 2.75Å; T101-E104 VanDerWaalsContact O-N 3.16Å; T101-K105 PolarHBondContact O-N 3.26Å
102I96.4Very high96.7Very high1 Ų147.3 Ų47.31%0.00522%0.222CC..THydrogen-bonded Turntrans-62.1-36.1-174.7-161.2165.1000112.6C97 R98 S99 F108 K109 L112 I179 I198 L238C97-I102 VanDerWaalsContact SG-CG1 3.58Å; R98-I102 PolarHBondContact O-N 3.38Å; S99-I102 WeakPolarHBondContact O-CG2 3.28Å; I102-F108 HydrophobicContact CG1-CB 4.11Å; I102-K109 PolarHBondContact O-N 3.45Å; I102-L112 HydrophobicContact CD1-CD2 4.34Å; I102-L112 HydrophobicContact CG1-CD2 4.28Å; I102-I179 HydrophobicContact CD1-CD1 3.41Å; I102-I179 VanDerWaalsContact CD1-CD1 3.41Å; I102-I179 HydrophobicContact CG1-CD1 3.72Å; I102-I198 HydrophobicContact CD1-CD1 3.66Å; I102-I198 HydrophobicContact CD1-CG1 3.99Å; I102-I198 HydrophobicContact CD1-CG2 4.43Å; I102-L238 HydrophobicContact CD1-CD2 4.28Å; I102-L238 HydrophobicContact CG2-CD2 4.02Å
103M96.8Very high97.1Very high35 Ų3545.9 Ų45.917%0.17223%0.233CC..THydrogen-bonded Turntrans-85.2-9.2-179.8-63.4-53.6-75.400113.8T101 K109 L112 T234 L238 W337T101-M103 VanDerWaalsContact C-N 3.29Å; T101-M103 PolarHBondContact O-N 2.7Å; M103-K109 HydrophobicContact CE-CG 4.38Å; M103-K109 VanDerWaalsContact O-CD 3.26Å; M103-K109 WeakPolarHBondContact O-CD 3.29Å; M103-L112 HydrophobicContact SD-CD2 3.71Å; M103-T234 HydrophobicContact CE-CG2 4.42Å; M103-T234 HydrophobicContact SD-CG2 4.39Å; M103-L238 HydrophobicContact CG-CD1 4.04Å; M103-L238 HydrophobicContact SD-CD1 3.86Å; M103-W337 HydrophobicContact CE-CH2 4.23Å; M103-W337 HydrophobicContact CE-CZ2 3.88Å
104E96.5Very high97.3Very high121 Ų12145.4 Ų45.457%0.56523%0.225SC*.THydrogen-bonded Turntrans-93.2-34.9179.7-58.5178.2174.600111.2T101T101-E104 PolarHBondContact O-N 2.75Å; T101-E104 VanDerWaalsContact O-N 3.16Å
105K95.8Very high97.4Very high96 Ų9645.3 Ų45.342%0.41723%0.226SC..  trans-88.4117.7-174.1-67.4-179.2-179.7-179.40111.5T101 S107 F108 K109T101-K105 PolarHBondContact O-N 3.26Å; K105-S107 PolarHBondContact O-N 2.98Å; K105-S107 VanDerWaalsContact O-N 3.14Å; K105-F108 HydrophobicContact CB-CD2 3.65Å; K105-F108 HydrophobicContact CB-CE2 4.16Å; K105-F108 HydrophobicContact CD-CD2 3.92Å; K105-F108 HydrophobicContact CD-CE2 3.68Å; K105-F108 HydrophobicContact CG-CD2 4.41Å; K105-F108 PolarHBondContact O-N 3.36Å; K105-K109 WeakPolarHBondContact O-CB 3.46Å; K105-K109 PolarHBondContact O-N 3.49Å
106R95.8Very high97.5Very high179 Ų17946.9 Ų46.968%0.67523%0.23SC*.Hα-helixtrans-51.5-39.7179.9-169.7179.4-175.6-179.51.2113.5F108 V110R106-F108 PolarHBondContact O-N 2.87Å; R106-F108 VanDerWaalsContact O-N 3.13Å; R106-V110 HydrophobicContact CG-CG2 3.73Å; R106-V110 WeakPolarHBondContact O-CB 3.49Å; R106-V110 WeakPolarHBondContact O-CG2 3.42Å; R106-V110 PolarHBondContact O-N 3.43Å
107S96.9Very high97.5Very high17 Ų1746.2 Ų46.212%0.11923%0.226CC..Hα-helixtrans-60.4-19.7179.4-50.70000114.2K105 P111K105-S107 PolarHBondContact O-N 2.98Å; K105-S107 VanDerWaalsContact O-N 3.14Å; S107-P111 VanDerWaalsContact O-CG 3.25Å; S107-P111 WeakPolarHBondContact O-CG 3.22Å
108F97.9Very high97.6Very high9 Ų946.1 Ų46.14%0.03923%0.225CC..Hα-helixtrans-115.6-42.2-179.2-48.7-49.3000111.6L77 C97 I102 K105 R106 V110 P111 L112 I179 T196L77-F108 HydrophobicContact CD1-CD1 4.29Å; C97-F108 HydrophobicContact CB-CD1 4.14Å; C97-F108 HydrophobicContact CB-CD2 3.91Å; C97-F108 HydrophobicContact CB-CE1 4.07Å; C97-F108 HydrophobicContact CB-CE2 3.83Å; C97-F108 HydrophobicContact CB-CG 4.06Å; C97-F108 HydrophobicContact CB-CZ 3.91Å; C97-F108 WeakPolarHBondContact SG-CD2 3.44Å; C97-F108 VanDerWaalsContact SG-CE2 3.58Å; C97-F108 VanDerWaalsContact SG-CG 3.54Å; I102-F108 HydrophobicContact CG1-CB 4.11Å; K105-F108 HydrophobicContact CB-CD2 3.65Å; K105-F108 HydrophobicContact CB-CE2 4.16Å; K105-F108 HydrophobicContact CD-CD2 3.92Å; K105-F108 HydrophobicContact CD-CE2 3.68Å; K105-F108 HydrophobicContact CG-CD2 4.41Å; K105-F108 PolarHBondContact O-N 3.36Å; R106-F108 PolarHBondContact O-N 2.87Å; R106-F108 VanDerWaalsContact O-N 3.13Å; F108-V110 VanDerWaalsContact C-N 3.35Å; F108-V110 PolarHBondContact O-N 3.11Å; F108-P111 WeakPolarHBondContact O-CD 3.37Å; F108-P111 WeakPolarHBondContact O-CG 3.4Å; F108-L112 WeakPolarHBondContact O-CB 3.29Å; F108-L112 PolarHBondContact O-N 3.44Å; F108-I179 HydrophobicContact CB-CD1 4.21Å; F108-T196 HydrophobicContact CD1-CG2 3.89Å; F108-T196 HydrophobicContact CE1-CG2 3.82Å
109K98.1Very high97.6Very high109 Ų10942.8 Ų42.847%0.47421%0.213SC..Hα-helixtrans-56.6-45.2178.3-170.9-167-169.5168.70112.6I102 M103 K105 G113I102-K109 PolarHBondContact O-N 3.45Å; M103-K109 HydrophobicContact CE-CG 4.38Å; M103-K109 VanDerWaalsContact O-CD 3.26Å; M103-K109 WeakPolarHBondContact O-CD 3.29Å; K105-K109 WeakPolarHBondContact O-CB 3.46Å; K105-K109 PolarHBondContact O-N 3.49Å; K109-G113 PolarHBondContact O-N 3.33Å
110V98.3Very high97.7Very high55 Ų5542 Ų4233%0.33321%0.208SC..Hα-helixtrans-64.9-54.4-177.4173.80000111.9R106 F108 L112 G113 K114R106-V110 HydrophobicContact CG-CG2 3.73Å; R106-V110 WeakPolarHBondContact O-CB 3.49Å; R106-V110 WeakPolarHBondContact O-CG2 3.42Å; R106-V110 PolarHBondContact O-N 3.43Å; F108-V110 VanDerWaalsContact C-N 3.35Å; F108-V110 PolarHBondContact O-N 3.11Å; V110-L112 VanDerWaalsContact C-N 3.33Å; V110-L112 PolarHBondContact O-N 3.24Å; V110-G113 PolarHBondContact O-N 3.26Å; V110-K114 WeakPolarHBondContact O-CG 3.26Å; V110-K114 PolarHBondContact O-N 2.89Å
111P98.7Very high97.8Very high0 Ų041.3 Ų41.30%020%0.204CC..Hα-helixtrans-62.6-38.6176.417.8-28000112.8L77 S107 F108 G113 K114 G115 R116 I179 F180 D181L77-P111 HydrophobicContact CD1-CG 4.49Å; S107-P111 VanDerWaalsContact O-CG 3.25Å; S107-P111 WeakPolarHBondContact O-CG 3.22Å; F108-P111 WeakPolarHBondContact O-CD 3.37Å; F108-P111 WeakPolarHBondContact O-CG 3.4Å; P111-G113 VanDerWaalsContact C-N 3.33Å; P111-G113 PolarHBondContact O-N 3.29Å; P111-K114 CarbonylContact O-C 3.53Å; P111-K114 WeakPolarHBondContact O-CA 3.42Å; P111-K114 WeakPolarHBondContact O-CB 3.32Å; P111-K114 PolarHBondContact O-N 2.95Å; P111-G115 PolarHBondContact O-N 2.75Å; P111-R116 HydrophobicContact CB-CB 4.04Å; P111-R116 HydrophobicContact CB-CG 4.46Å; P111-R116 VanDerWaalsContact O-CB 3.31Å; P111-R116 WeakPolarHBondContact O-CB 3.24Å; P111-R116 PolarHBondContact O-N 3.08Å; P111-I179 HydrophobicContact CB-CG2 3.78Å; P111-I179 HydrophobicContact CG-CG2 3.73Å; P111-F180 WeakPolarHBondContact CB-O 3.12Å; P111-D181 HydrophobicContact CB-CB 4.31Å; P111-D181 HydrophobicContact CG-CB 4.46Å
112L98.4Very high97.9Very high0 Ų040.2 Ų40.20%020%0.197CC..Hα-helixtrans-59.9-42.1175.3-173.763000112.2I102 M103 F108 V110 K114 G115 R117 I179 W226 T234 L238I102-L112 HydrophobicContact CD1-CD2 4.34Å; I102-L112 HydrophobicContact CG1-CD2 4.28Å; M103-L112 HydrophobicContact SD-CD2 3.71Å; F108-L112 WeakPolarHBondContact O-CB 3.29Å; F108-L112 PolarHBondContact O-N 3.44Å; V110-L112 VanDerWaalsContact C-N 3.33Å; V110-L112 PolarHBondContact O-N 3.24Å; L112-K114 PolarHBondContact O-N 3.4Å; L112-G115 WeakPolarHBondContact O-CA 3.24Å; L112-G115 PolarHBondContact O-N 3.49Å; L112-R117 HydrophobicContact CD1-CG 3.74Å; L112-I179 HydrophobicContact CB-CD1 4.06Å; L112-I179 HydrophobicContact CD1-CD1 4.12Å; L112-I179 HydrophobicContact CD1-CG1 4.21Å; L112-I179 HydrophobicContact CD2-CD1 4.31Å; L112-I179 HydrophobicContact CG-CD1 4.4Å; L112-W226 HydrophobicContact CD1-CH2 4.37Å; L112-T234 HydrophobicContact CD1-CG2 4.29Å; L112-T234 HydrophobicContact CD2-CG2 3.63Å; L112-T234 HydrophobicContact CG-CG2 3.62Å; L112-T234 PolarHBondContact O-OG1 3.16Å; L112-L238 HydrophobicContact CD2-CD1 4.36Å; L112-L238 HydrophobicContact CD2-CD2 4.21Å; L112-L238 HydrophobicContact CD2-CG 4.5Å
113G98.1Very high98Very high61 Ų6140.1 Ų40.163%0.62920%0.197SC*.Hα-helixtrans-65.9-21.3174.700000114.2K109 V110 P111K109-G113 PolarHBondContact O-N 3.33Å; V110-G113 PolarHBondContact O-N 3.26Å; P111-G113 VanDerWaalsContact C-N 3.33Å; P111-G113 PolarHBondContact O-N 3.29Å
114K98.4Very high98.1Very high104 Ų10438.5 Ų38.545%0.45219%0.188SC..THydrogen-bonded Turntrans-86.78.6170.5-64.8176.4-179.9-179.20112.7V110 P111 L112 R116V110-K114 WeakPolarHBondContact O-CG 3.26Å; V110-K114 PolarHBondContact O-N 2.89Å; P111-K114 CarbonylContact O-C 3.53Å; P111-K114 WeakPolarHBondContact O-CA 3.42Å; P111-K114 WeakPolarHBondContact O-CB 3.32Å; P111-K114 PolarHBondContact O-N 2.95Å; L112-K114 PolarHBondContact O-N 3.4Å; K114-R116 HydrophobicContact CB-CG 4.1Å; K114-R116 PolarHBondContact O-N 3.15Å
115G98.6Very high98.3Very high5 Ų532.8 Ų32.85%0.05216%0.162CC..THydrogen-bonded Turntrans71.412.9-176.900000114.5H58 P111 L112 R117H58-G115 PolarHBondContact CE1-O 3.01Å; H58-G115 VanDerWaalsContact CE1-O 3.25Å; H58-G115 PolarHBondContact NE2-O 2.84Å; P111-G115 PolarHBondContact O-N 2.75Å; L112-G115 WeakPolarHBondContact O-CA 3.24Å; L112-G115 PolarHBondContact O-N 3.49Å; G115-R117 PolarHBondContact O-N 2.82Å
116R98.8Very high98.4Very high48 Ų4828.2 Ų28.218%0.18114%0.142CC..  trans-74.565-175.9-63-176.6168.7173.5-10.6112.4P111 K114 I179 F180 D181 C182P111-R116 HydrophobicContact CB-CB 4.04Å; P111-R116 HydrophobicContact CB-CG 4.46Å; P111-R116 VanDerWaalsContact O-CB 3.31Å; P111-R116 WeakPolarHBondContact O-CB 3.24Å; P111-R116 PolarHBondContact O-N 3.08Å; K114-R116 HydrophobicContact CB-CG 4.1Å; K114-R116 PolarHBondContact O-N 3.15Å; R116-I179 WeakPolarHBondContact O-CA 3.46Å; R116-F180 VanDerWaalsContact C-CD1 3.44Å; R116-F180 VanDerWaalsContact C-CE1 3.42Å; R116-F180 HydrophobicContact CB-CD1 3.77Å; R116-F180 HydrophobicContact CB-CD2 4.1Å; R116-F180 HydrophobicContact CB-CE1 3.59Å; R116-F180 HydrophobicContact CB-CE2 3.93Å; R116-F180 HydrophobicContact CB-CG 4.03Å; R116-F180 HydrophobicContact CB-CZ 3.67Å; R116-F180 WeakPolarHBondContact CB-O 3.38Å; R116-F180 WeakPolarHBondContact CD-O 3.33Å; R116-F180 HydrophobicContact CG-CD2 4.32Å; R116-F180 HydrophobicContact CG-CE1 4.17Å; R116-F180 HydrophobicContact CG-CE2 3.79Å; R116-F180 HydrophobicContact CG-CZ 3.71Å; R116-F180 WeakPolarHBondContact O-CD1 3.21Å; R116-F180 PolarHBondContact O-N 2.76Å; R116-D181 IonicContact CZ-OD1 3.52Å; R116-D181 IonicContact NH1-OD1 3.56Å; R116-D181 PolarHBondContact NH1-OD1 3.12Å; R116-C182 VanDerWaalsContact CZ-SG 3.56Å
117R98.9Very high98.5Very high2 Ų220.2 Ų20.21%0.00811%0.112CC..EExtended strand (participates in β ladder)trans-100.4135.1178.2-59.4-170.3-53-116.612.7108.4L112 G115 K225 W226 D228 F229 V232L112-R117 HydrophobicContact CD1-CG 3.74Å; G115-R117 PolarHBondContact O-N 2.82Å; R117-K225 PolarHBondContact NH2-O 2.69Å; R117-W226 HydrophobicContact CB-CD2 4.37Å; R117-W226 HydrophobicContact CB-CZ2 4.13Å; R117-W226 WeakPolarHBondContact CB-O 3.2Å; R117-W226 HydrophobicContact CG-CH2 4.41Å; R117-W226 HydrophobicContact CG-CZ2 4.05Å; R117-W226 PolarHBondContact NE-O 3.38Å; R117-W226 PolarHBondContact NH2-O 3.18Å; R117-D228 VanDerWaalsContact NH2-C 3.32Å; R117-D228 PolarHBondContact NH2-O 3.13Å; R117-D228 VanDerWaalsContact NH2-O 3.15Å; R117-F229 VanDerWaalsContact NH2-CA 3.25Å; R117-V232 PolarHBondContact NH1-O 3.41Å; R117-V232 PolarHBondContact NH2-O 3.25Å
118C98.9Very high98.6Very high0 Ų021.4 Ų21.40%011%0.114CC..EExtended strand (participates in β ladder)trans-133.7160.9175.662.10000110.9V52 L53 L54 G178 F180 W226V52-C118 HydrophobicContact CB-CB 4.1Å; V52-C118 HydrophobicContact CG2-CB 3.85Å; L53-C118 CarbonylContact O-C 3.59Å; L53-C118 WeakPolarHBondContact O-CA 3.24Å; L53-C118 WeakPolarHBondContact O-CB 3.47Å; L54-C118 HydrophobicContact CB-CB 4.45Å; C118-G178 PolarHBondContact N-O 2.97Å; C118-G178 WeakPolarHBondContact O-CA 3.22Å; C118-G178 PolarHBondContact O-N 2.74Å; C118-G178 VanDerWaalsContact O-O 3.13Å; C118-G178 VanDerWaalsContact SG-C 3.6Å; C118-F180 HydrophobicContact CB-CD1 3.97Å; C118-W226 PolarHBondContact O-NE1 2.97Å
119V98.9Very high98.5Very high0 Ų023 Ų230%012%0.122CC..EExtended strand (participates in β ladder)trans-109.9112.7169.5179.10000108.4V52 L53 L121 T175 M176 L217 V223 L227V52-V119 CarbonylContact C-O 3.54Å; V52-V119 WeakPolarHBondContact CA-O 3.5Å; V52-V119 WeakPolarHBondContact CB-O 3.38Å; L53-V119 HydrophobicContact CB-CB 4.23Å; L53-V119 PolarHBondContact N-O 3.2Å; L53-V119 PolarHBondContact O-N 3.17Å; V119-L121 HydrophobicContact CG1-CD2 4.45Å; V119-T175 HydrophobicContact CG1-CG2 3.77Å; V119-M176 CarbonylContact C-O 3.6Å; V119-M176 WeakPolarHBondContact CA-O 3.42Å; V119-L217 HydrophobicContact CG2-CD1 3.61Å; V119-V223 HydrophobicContact CG2-CG1 4.19Å; V119-L227 HydrophobicContact CB-CD2 4.38Å; V119-L227 HydrophobicContact CG2-CD1 4.3Å; V119-L227 HydrophobicContact CG2-CD2 3.77Å; V119-L227 HydrophobicContact CG2-CG 3.89Å
120V98.9Very high98.3Very high0 Ų026.3 Ų26.30%013%0.131CC..EExtended strand (participates in β ladder)trans-78.1123.5178.4-173.80000108.7N50 V52 M176 Y195 I197N50-V120 WeakPolarHBondContact ND2-CG1 3.38Å; V52-V120 HydrophobicContact CG1-CB 4.33Å; V52-V120 HydrophobicContact CG1-CG1 4.35Å; V52-V120 HydrophobicContact CG1-CG2 4.03Å; V120-M176 HydrophobicContact CB-CB 4.3Å; V120-M176 HydrophobicContact CB-CE 4.28Å; V120-M176 HydrophobicContact CG1-CE 4.03Å; V120-M176 PolarHBondContact N-O 2.94Å; V120-M176 PolarHBondContact O-N 3.06Å; V120-Y195 HydrophobicContact CB-CE2 4.17Å; V120-Y195 HydrophobicContact CG1-CD2 4.42Å; V120-Y195 HydrophobicContact CG1-CE2 3.58Å; V120-Y195 HydrophobicContact CG2-CD2 3.43Å; V120-Y195 VanDerWaalsContact CG2-CD2 3.43Å; V120-Y195 HydrophobicContact CG2-CE2 3.44Å; V120-Y195 VanDerWaalsContact CG2-CE2 3.44Å; V120-Y195 HydrophobicContact CG2-CG 4.25Å; V120-I197 HydrophobicContact CG1-CD1 4.42Å; V120-I197 HydrophobicContact CG2-CG1 4.23Å
121L98.9Very high97.8Very high2 Ų226 Ų261%0.0113%0.131CC..EExtended strand (participates in β ladder)trans-92138.3-178.2-58175000110.7C18 N50 P51 L53 I70 V119 T175C18-L121 VanDerWaalsContact SG-CD1 3.52Å; N50-L121 PolarHBondContact ND2-O 3.38Å; P51-L121 HydrophobicContact CB-CD1 4.43Å; P51-L121 HydrophobicContact CG-CB 4.41Å; P51-L121 PolarHBondContact O-N 3.22Å; P51-L121 VanDerWaalsContact O-N 3.16Å; L53-L121 HydrophobicContact CD1-CD2 4.21Å; L53-L121 HydrophobicContact CD2-CD1 4.22Å; L53-L121 HydrophobicContact CG-CD1 4.13Å; L53-L121 HydrophobicContact CG-CD2 4.18Å; L53-L121 HydrophobicContact CG-CG 4.35Å; I70-L121 HydrophobicContact CD1-CD1 3.75Å; I70-L121 HydrophobicContact CG1-CD1 4.45Å; V119-L121 HydrophobicContact CG1-CD2 4.45Å; L121-T175 HydrophobicContact CD2-CG2 4.23Å
122A98.8Very high97.2Very high0 Ų035.5 Ų35.50%018%0.175CC..EExtended strand (participates in β ladder)trans-150.8156171.800000110.1T5 S6 L173 L174 M176T5-A122 HydrophobicContact CG2-CB 4.23Å; S6-A122 CarbonylContact O-C 3.55Å; S6-A122 WeakPolarHBondContact O-CA 3.27Å; S6-A122 WeakPolarHBondContact O-CB 3.45Å; A122-L173 CarbonylContact O-C 3.56Å; A122-L174 HydrophobicContact CB-CB 4.47Å; A122-L174 PolarHBondContact N-O 2.8Å; A122-L174 VanDerWaalsContact N-O 3.08Å; A122-L174 WeakPolarHBondContact O-CB 3.34Å; A122-L174 PolarHBondContact O-N 2.97Å; A122-M176 HydrophobicContact CB-CE 3.7Å
123D98.6Very high96.7Very high0 Ų039.9 Ų39.90%022%0.221CC..SBendtrans-64.2-40.9165.1-45.4-35000108.8S6 C7 H8 F141 W168 W171S6-D123 WeakPolarHBondContact CB-OD2 3.35Å; S6-D123 PolarHBondContact O-N 2.95Å; S6-D123 PolarHBondContact OG-OD2 3.21Å; C7-D123 VanDerWaalsContact CA-OD2 3.27Å; C7-D123 WeakPolarHBondContact CA-OD2 3.46Å; C7-D123 PolarHBondContact N-OD2 3.31Å; H8-D123 IonicContact CE1-OD2 2.75Å; H8-D123 IonicContact CG-OD2 3.08Å; H8-D123 PolarHBondContact N-OD2 2.79Å; H8-D123 IonicContact ND1-OD1 3.11Å; H8-D123 IonicContact ND1-OD2 3.17Å; H8-D123 PolarHBondContact ND1-OD2 2.6Å; D123-F141 HydrophobicContact CB-CZ 4.19Å; D123-W168 HydrophobicContact CB-CH2 4.41Å; D123-W168 HydrophobicContact CB-CZ3 3.98Å; D123-W171 PolarHBondContact O-NE1 3.26Å
124G98.8Very high96.4Very high0 Ų040.1 Ų40.10%021%0.21CC..EExtended strand (participates in β ladder)trans-178.7179.9176.500000110.1T5 S6 F141 I142T5-G124 WeakPolarHBondContact CA-O 3.43Å; S6-G124 PolarHBondContact N-O 2.86Å; G124-F141 VanDerWaalsContact C-CE2 3.49Å; G124-F141 VanDerWaalsContact CA-CE2 3.49Å; G124-I142 CarbonylContact C-O 3.48Å; G124-I142 VanDerWaalsContact CA-O 3.22Å; G124-I142 WeakPolarHBondContact CA-O 3.32Å
125F98.9Very high96.1Very high2 Ų243 Ų431%0.00923%0.231CC..EExtended strand (participates in β ladder)trans-120.5157.9176.774.3-80.8000111.9C2 T5 E127 I142 L174 L206 P214C2-F125 HydrophobicContact CB-CB 4.48Å; C2-F125 HydrophobicContact CB-CD2 3.67Å; C2-F125 HydrophobicContact CB-CE2 4.22Å; C2-F125 HydrophobicContact CB-CG 4.28Å; T5-F125 HydrophobicContact CG2-CB 3.94Å; F125-E127 HydrophobicContact CE2-CB 4.21Å; F125-I142 HydrophobicContact CD1-CB 4Å; F125-I142 HydrophobicContact CD1-CG2 4.19Å; F125-I142 HydrophobicContact CD2-CD1 4.26Å; F125-I142 HydrophobicContact CE1-CB 3.61Å; F125-I142 HydrophobicContact CE1-CD1 4.38Å; F125-I142 HydrophobicContact CE1-CG2 3.38Å; F125-I142 HydrophobicContact CE2-CB 4.19Å; F125-I142 HydrophobicContact CE2-CD1 3.5Å; F125-I142 HydrophobicContact CE2-CG1 4.41Å; F125-I142 HydrophobicContact CE2-CG2 4.46Å; F125-I142 HydrophobicContact CG-CB 4.46Å; F125-I142 HydrophobicContact CZ-CB 3.71Å; F125-I142 HydrophobicContact CZ-CD1 3.58Å; F125-I142 HydrophobicContact CZ-CG1 4.25Å; F125-I142 HydrophobicContact CZ-CG2 3.54Å; F125-I142 PolarHBondContact N-O 2.55Å; F125-I142 PolarHBondContact O-N 3.28Å; F125-L174 HydrophobicContact CD1-CD2 3.53Å; F125-L174 HydrophobicContact CE1-CD2 4.15Å; F125-L206 HydrophobicContact CZ-CD1 4.45Å; F125-P214 HydrophobicContact CD1-CG 3.96Å; F125-P214 HydrophobicContact CD2-CG 4.28Å; F125-P214 HydrophobicContact CE1-CG 3.87Å; F125-P214 HydrophobicContact CE2-CG 4.19Å; F125-P214 HydrophobicContact CG-CG 4.15Å; F125-P214 VanDerWaalsContact CZ-CD 3.47Å; F125-P214 HydrophobicContact CZ-CG 3.99Å
126Y98.8Very high95.8Very high0 Ų049.6 Ų49.60%026%0.26CS..EExtended strand (participates in β ladder)trans-103145.7174.4-50.6-87.2000111.4R4 Y42 Y140 F141 V252 V256 C266 L267R4-Y126 HydrophobicContact CB-CD2 3.79Å; R4-Y126 HydrophobicContact CB-CG 4.41Å; R4-Y126 HydrophobicContact CG-CD2 3.59Å; R4-Y126 HydrophobicContact CG-CE2 4.16Å; R4-Y126 HydrophobicContact CG-CG 4.47Å; R4-Y126 PolarHBondContact O-N 3.17Å; Y42-Y126 VanDerWaalsContact O-CE2 3.29Å; Y42-Y126 WeakPolarHBondContact O-CE2 3.2Å; Y42-Y126 PolarHBondContact O-OH 2.87Å; Y126-Y140 VanDerWaalsContact CA-O 3.24Å; Y126-Y140 WeakPolarHBondContact CA-O 3.5Å; Y126-F141 HydrophobicContact CD1-CB 4.06Å; Y126-F141 AromaticContact CD1-CD2 3.79Å; Y126-F141 HydrophobicContact CD1-CD2 3.79Å; Y126-F141 HydrophobicContact CD1-CG 4.41Å; Y126-F141 HydrophobicContact CE1-CB 4.01Å; Y126-F141 AromaticContact CE1-CD2 3.47Å; Y126-F141 HydrophobicContact CE1-CD2 3.47Å; Y126-F141 VanDerWaalsContact CE1-CD2 3.47Å; Y126-F141 HydrophobicContact CE1-CE2 4.3Å; Y126-F141 HydrophobicContact CE1-CG 4.1Å; Y126-F141 HydrophobicContact CE2-CD2 4.45Å; Y126-F141 HydrophobicContact CG-CD2 4.41Å; Y126-F141 AromaticContact CZ-CD2 3.86Å; Y126-V252 HydrophobicContact CD1-CG2 4.36Å; Y126-V256 HydrophobicContact CD1-CG2 3.79Å; Y126-V256 HydrophobicContact CD2-CG2 3.92Å; Y126-V256 HydrophobicContact CE1-CB 4.43Å; Y126-V256 HydrophobicContact CE1-CG2 3.71Å; Y126-V256 HydrophobicContact CE2-CG2 3.82Å; Y126-V256 HydrophobicContact CG-CG2 3.88Å; Y126-C266 WeakPolarHBondContact CE1-O 3.22Å; Y126-L267 HydrophobicContact CE1-CB 4.29Å
127E98.6Very high95.7Very high11 Ų1153.5 Ų53.55%0.05128%0.275CS..EExtended strand (participates in β ladder)trans-143.8149.8171-171.656.5-83.600110.7M1 F125 Y140 I142 I209 H210M1-E127 WeakPolarHBondContact CA-OE2 3.4Å; M1-E127 PolarHBondContact N-OE2 2.82Å; F125-E127 HydrophobicContact CE2-CB 4.21Å; E127-Y140 PolarHBondContact N-O 3.15Å; E127-Y140 VanDerWaalsContact N-O 3.12Å; E127-Y140 PolarHBondContact O-N 3.1Å; E127-I142 HydrophobicContact CB-CD1 3.76Å; E127-I209 HydrophobicContact CB-CG2 4.08Å; E127-I209 HydrophobicContact CG-CG2 3.91Å; E127-H210 HydrophobicContact CG-CB 3.42Å; E127-H210 VanDerWaalsContact CG-CB 3.42Å; E127-H210 IonicContact OE1-CD2 3.44Å; E127-H210 IonicContact OE2-CD2 3.06Å; E127-H210 PolarHBondContact OE2-CD2 2.75Å; E127-H210 IonicContact OE2-CG 3.38Å; E127-H210 IonicContact OE2-ND1 2.73Å; E127-H210 IonicContact OE2-NE2 3.28Å
128W97.9Very high95.6Very high42 Ų4255.4 Ų55.416%0.15928%0.284CS..EExtended strand (participates in β ladder)trans-110.7107.2-172.5-78.2-97.1000111.1R4 R130 R137 Q138 V256 N257R4-W128 HydrophobicContact CB-CH2 3.79Å; R4-W128 HydrophobicContact CB-CZ3 3.99Å; R4-W128 HydrophobicContact CG-CH2 4.26Å; W128-R130 PolarHBondContact O-N 2.74Å; W128-R137 HydrophobicContact CB-CB 3.9Å; W128-R137 HydrophobicContact CG-CB 4.38Å; W128-Q138 WeakPolarHBondContact CA-O 3.43Å; W128-V256 HydrophobicContact CZ2-CG1 4.05Å; W128-N257 PolarHBondContact NE1-OD1 2.79Å
129Q97Very high95.6Very high43 Ų4355.7 Ų55.720%0.20129%0.285CS..EExtended strand (participates in β ladder)trans-67.1130.4175.1-177.7175.83800110.7R137 Q138 Y140 D208 I209Q129-R137 CarbonylContact O-C 3.55Å; Q129-R137 WeakPolarHBondContact O-CA 2.98Å; Q129-R137 VanDerWaalsContact O-CB 3.29Å; Q129-R137 WeakPolarHBondContact O-CB 3.46Å; Q129-Q138 HydrophobicContact CB-CB 4.42Å; Q129-Q138 PolarHBondContact N-O 3.28Å; Q129-Q138 PolarHBondContact O-N 3.19Å; Q129-Y140 HydrophobicContact CB-CD2 4.07Å; Q129-Y140 HydrophobicContact CB-CE2 3.62Å; Q129-Y140 HydrophobicContact CG-CE2 4.43Å; Q129-Y140 VanDerWaalsContact OE1-CE2 3.23Å; Q129-Y140 PolarHBondContact OE1-OH 3.11Å; Q129-D208 WeakPolarHBondContact CG-O 3.23Å; Q129-D208 PolarHBondContact NE2-O 3.17Å; Q129-I209 WeakPolarHBondContact CA-O 3.47Å; Q129-I209 HydrophobicContact CB-CG2 4.29Å
130R93.6Very high95.5Very high177 Ų17756.7 Ų56.767%0.66829%0.29SS*.EExtended strand (participates in β ladder)trans-78.7123.6170.9-65-178.3-176.9-1770.2109.4W128W128-R130 PolarHBondContact O-N 2.74Å
131C88.1Confident95.5Very high50 Ų5056.8 Ų56.834%0.33829%0.29SS..PPolyproline II helixtrans-87.8136.8174.6-59.90000109.9T134C131-T134 HydrophobicContact CB-CG2 3.4Å
132Q85.5Confident95.5Very high198 Ų19856.8 Ų56.893%0.92529%0.29SS*.THydrogen-bonded Turntrans-64140178.6-70.9-172.5-9.800111.1T134Q132-T134 PolarHBondContact O-N 2.59Å
133G88.4Confident95.5Very high93 Ų9358.5 Ų58.596%0.95930%0.297SS*.THydrogen-bonded Turntrans71.98.3176.200000115.6
134T92.1Very high95.5Very high65 Ų6558.6 Ų58.640%0.39930%0.297SS..SBendtrans-143.6154.3177.2179.50000112C131 Q132 Q136C131-T134 HydrophobicContact CB-CG2 3.4Å; Q132-T134 PolarHBondContact O-N 2.59Å; T134-Q136 VanDerWaalsContact C-N 3.28Å; T134-Q136 HydrophobicContact CG2-CB 4.19Å; T134-Q136 PolarHBondContact OG1-N 2.96Å; T134-Q136 VanDerWaalsContact OG1-N 3.12Å
135N92Very high95.4Very high166 Ų16661.2 Ų61.289%0.88831%0.314SS*.SBendtrans-81.8-9.6171.5-70.9-28.3000112.7
136Q92.1Very high95.2Very high143 Ų14363.1 Ų63.167%0.66832%0.323SS*.  trans-67.1148175.6-67.2-171.4-6.100110.8T134T134-Q136 VanDerWaalsContact C-N 3.28Å; T134-Q136 HydrophobicContact CG2-CB 4.19Å; T134-Q136 PolarHBondContact OG1-N 2.96Å; T134-Q136 VanDerWaalsContact OG1-N 3.12Å
137R95.6Very high94.5Very high130 Ų13069.8 Ų69.849%0.49136%0.357SS..EExtended strand (participates in β ladder)trans-129.7136176.2-56.8-170.4-176.3175.46.4110.3W128 Q129 P139W128-R137 HydrophobicContact CB-CB 3.9Å; W128-R137 HydrophobicContact CG-CB 4.38Å; Q129-R137 CarbonylContact O-C 3.55Å; Q129-R137 WeakPolarHBondContact O-CA 2.98Å; Q129-R137 VanDerWaalsContact O-CB 3.29Å; Q129-R137 WeakPolarHBondContact O-CB 3.46Å; R137-P139 WeakPolarHBondContact O-CD 3.33Å
138Q97.1Very high93.2Very high42 Ų4278.4 Ų78.420%0.19639%0.394CS..EExtended strand (participates in β ladder)trans-88117.9176.2176.157.252.700109.3W128 Q129 Y140 V252 L272W128-Q138 WeakPolarHBondContact CA-O 3.43Å; Q129-Q138 HydrophobicContact CB-CB 4.42Å; Q129-Q138 PolarHBondContact N-O 3.28Å; Q129-Q138 PolarHBondContact O-N 3.19Å; Q138-Y140 HydrophobicContact CB-CE2 3.98Å; Q138-Y140 HydrophobicContact CG-CD2 4.11Å; Q138-Y140 HydrophobicContact CG-CE2 3.47Å; Q138-Y140 VanDerWaalsContact CG-CE2 3.47Å; Q138-Y140 WeakPolarHBondContact O-CD2 3.39Å; Q138-V252 PolarHBondContact NE2-O 2.67Å; Q138-L272 VanDerWaalsContact CD-CD2 3.46Å; Q138-L272 HydrophobicContact CG-CD2 3.88Å
139P98.1Very high91.1Very high5 Ų580.7 Ų80.73%0.03241%0.413CS..EExtended strand (participates in β ladder)trans-73.4141.6171.528.4-32.4000111.5R137 V252 S253 V256R137-P139 WeakPolarHBondContact O-CD 3.33Å; P139-V252 HydrophobicContact CB-CG2 3.72Å; P139-V252 HydrophobicContact CG-CG2 3.93Å; P139-V252 PolarHBondContact O-N 3.14Å; P139-S253 WeakPolarHBondContact CG-O 3.45Å; P139-V256 HydrophobicContact CB-CG1 3.71Å; P139-V256 HydrophobicContact CG-CG1 4.05Å
140Y98.6Very high88.7Confident22 Ų2287.8 Ų87.89%0.08645%0.446CS..EExtended strand (participates in β ladder)trans-123.7145.8170.8-71.8-95.6000109.6Y126 E127 Q129 Q138 I209 F249 H250 A251Y126-Y140 VanDerWaalsContact CA-O 3.24Å; Y126-Y140 WeakPolarHBondContact CA-O 3.5Å; E127-Y140 PolarHBondContact N-O 3.15Å; E127-Y140 VanDerWaalsContact N-O 3.12Å; E127-Y140 PolarHBondContact O-N 3.1Å; Q129-Y140 HydrophobicContact CB-CD2 4.07Å; Q129-Y140 HydrophobicContact CB-CE2 3.62Å; Q129-Y140 HydrophobicContact CG-CE2 4.43Å; Q129-Y140 VanDerWaalsContact OE1-CE2 3.23Å; Q129-Y140 PolarHBondContact OE1-OH 3.11Å; Q138-Y140 HydrophobicContact CB-CE2 3.98Å; Q138-Y140 HydrophobicContact CG-CD2 4.11Å; Q138-Y140 HydrophobicContact CG-CE2 3.47Å; Q138-Y140 VanDerWaalsContact CG-CE2 3.47Å; Q138-Y140 WeakPolarHBondContact O-CD2 3.39Å; Y140-I209 HydrophobicContact CD1-CD1 4Å; Y140-I209 HydrophobicContact CD2-CD1 4.09Å; Y140-I209 HydrophobicContact CD2-CG1 4.12Å; Y140-I209 HydrophobicContact CD2-CG2 4.14Å; Y140-I209 HydrophobicContact CE1-CD1 4.39Å; Y140-I209 HydrophobicContact CE2-CD1 4.47Å; Y140-I209 HydrophobicContact CE2-CG1 4.2Å; Y140-I209 HydrophobicContact CG-CD1 3.83Å; Y140-I209 HydrophobicContact CG-CG1 4.37Å; Y140-F249 AromaticContact CD1-CD2 3.7Å; Y140-F249 HydrophobicContact CD1-CD2 3.7Å; Y140-F249 HydrophobicContact CD1-CE2 4.28Å; Y140-F249 HydrophobicContact CE1-CD2 4.07Å; Y140-F249 HydrophobicContact CE1-CE2 4.23Å; Y140-H250 WeakPolarHBondContact CA-O 3.5Å; Y140-A251 HydrophobicContact CD1-CB 4.19Å; Y140-A251 HydrophobicContact CE1-CB 3.91Å
141F98.7Very high86.3Confident2 Ų288.9 Ų88.91%0.00946%0.456CS..EExtended strand (participates in β ladder)trans-99.9127.8165.3-177.5-116.2000109D123 G124 Y126 Y143 W171 F249 H250 V252 L267D123-F141 HydrophobicContact CB-CZ 4.19Å; G124-F141 VanDerWaalsContact C-CE2 3.49Å; G124-F141 VanDerWaalsContact CA-CE2 3.49Å; Y126-F141 HydrophobicContact CD1-CB 4.06Å; Y126-F141 AromaticContact CD1-CD2 3.79Å; Y126-F141 HydrophobicContact CD1-CD2 3.79Å; Y126-F141 HydrophobicContact CD1-CG 4.41Å; Y126-F141 HydrophobicContact CE1-CB 4.01Å; Y126-F141 AromaticContact CE1-CD2 3.47Å; Y126-F141 HydrophobicContact CE1-CD2 3.47Å; Y126-F141 VanDerWaalsContact CE1-CD2 3.47Å; Y126-F141 HydrophobicContact CE1-CE2 4.3Å; Y126-F141 HydrophobicContact CE1-CG 4.1Å; Y126-F141 HydrophobicContact CE2-CD2 4.45Å; Y126-F141 HydrophobicContact CG-CD2 4.41Å; Y126-F141 AromaticContact CZ-CD2 3.86Å; F141-Y143 AromaticContact CD1-CD1 3.39Å; F141-Y143 HydrophobicContact CD1-CD1 3.39Å; F141-Y143 AromaticContact CD1-CE1 3.77Å; F141-Y143 HydrophobicContact CD1-CE1 3.77Å; F141-Y143 HydrophobicContact CD1-CG 4.25Å; F141-Y143 AromaticContact CE1-CD1 3.55Å; F141-Y143 HydrophobicContact CE1-CD1 3.55Å; F141-Y143 HydrophobicContact CE1-CE1 4.2Å; F141-Y143 AromaticContact CE1-CG 3.95Å; F141-Y143 HydrophobicContact CE1-CG 3.95Å; F141-Y143 HydrophobicContact CG-CD1 4.26Å; F141-W171 HydrophobicContact CE1-CH2 4.47Å; F141-W171 HydrophobicContact CE1-CZ2 4.23Å; F141-F249 WeakPolarHBondContact O-CA 3.33Å; F141-F249 VanDerWaalsContact O-CB 3.3Å; F141-F249 WeakPolarHBondContact O-CB 3.48Å; F141-H250 AromaticContact CD1-CE1 3.83Å; F141-H250 AromaticContact CD1-NE2 3.95Å; F141-H250 PolarHBondContact N-O 2.77Å; F141-H250 PolarHBondContact O-N 2.95Å; F141-H250 VanDerWaalsContact O-N 3.13Å; F141-V252 HydrophobicContact CB-CG1 3.64Å; F141-L267 HydrophobicContact CD1-CB 4.08Å; F141-L267 HydrophobicContact CD2-CB 4.23Å; F141-L267 HydrophobicContact CE1-CB 4.3Å; F141-L267 HydrophobicContact CE1-CD2 4.38Å; F141-L267 HydrophobicContact CE2-CB 4.42Å; F141-L267 HydrophobicContact CE2-CD2 4.46Å; F141-L267 HydrophobicContact CG-CB 4.05Å; F141-L267 HydrophobicContact CZ-CB 4.45Å; F141-L267 HydrophobicContact CZ-CD2 4.11Å
142I98.7Very high83.9Confident2 Ų290.1 Ų90.11%0.0147%0.465CS..EExtended strand (participates in β ladder)trans-125.1126.9-169.6-56163.2000108.8G124 F125 E127 L206 I247 T248 F249G124-I142 CarbonylContact C-O 3.48Å; G124-I142 VanDerWaalsContact CA-O 3.22Å; G124-I142 WeakPolarHBondContact CA-O 3.32Å; F125-I142 HydrophobicContact CD1-CB 4Å; F125-I142 HydrophobicContact CD1-CG2 4.19Å; F125-I142 HydrophobicContact CD2-CD1 4.26Å; F125-I142 HydrophobicContact CE1-CB 3.61Å; F125-I142 HydrophobicContact CE1-CD1 4.38Å; F125-I142 HydrophobicContact CE1-CG2 3.38Å; F125-I142 HydrophobicContact CE2-CB 4.19Å; F125-I142 HydrophobicContact CE2-CD1 3.5Å; F125-I142 HydrophobicContact CE2-CG1 4.41Å; F125-I142 HydrophobicContact CE2-CG2 4.46Å; F125-I142 HydrophobicContact CG-CB 4.46Å; F125-I142 HydrophobicContact CZ-CB 3.71Å; F125-I142 HydrophobicContact CZ-CD1 3.58Å; F125-I142 HydrophobicContact CZ-CG1 4.25Å; F125-I142 HydrophobicContact CZ-CG2 3.54Å; F125-I142 PolarHBondContact N-O 2.55Å; F125-I142 PolarHBondContact O-N 3.28Å; E127-I142 HydrophobicContact CB-CD1 3.76Å; I142-L206 HydrophobicContact CD1-CD2 4.02Å; I142-L206 HydrophobicContact CG1-CD2 4.27Å; I142-L206 HydrophobicContact CG2-CD1 4.12Å; I142-L206 HydrophobicContact CG2-CD2 4.03Å; I142-I247 HydrophobicContact CG2-CD1 3.95Å; I142-I247 HydrophobicContact CG2-CG1 3.36Å; I142-T248 WeakPolarHBondContact CA-O 3.39Å; I142-F249 HydrophobicContact CB-CB 4.25Å; I142-F249 HydrophobicContact CG1-CB 3.73Å; I142-F249 HydrophobicContact CG2-CB 4.42Å
143Y98.6Very high81.7Confident36 Ų3684.8 Ų84.814%0.14146%0.463CS..EExtended strand (participates in β ladder)trans-155.6165.9-168.655.1-77.7000111.3F141 Q146 W171 I247 T248 H250F141-Y143 AromaticContact CD1-CD1 3.39Å; F141-Y143 HydrophobicContact CD1-CD1 3.39Å; F141-Y143 AromaticContact CD1-CE1 3.77Å; F141-Y143 HydrophobicContact CD1-CE1 3.77Å; F141-Y143 HydrophobicContact CD1-CG 4.25Å; F141-Y143 AromaticContact CE1-CD1 3.55Å; F141-Y143 HydrophobicContact CE1-CD1 3.55Å; F141-Y143 HydrophobicContact CE1-CE1 4.2Å; F141-Y143 AromaticContact CE1-CG 3.95Å; F141-Y143 HydrophobicContact CE1-CG 3.95Å; F141-Y143 HydrophobicContact CG-CD1 4.26Å; Y143-Q146 HydrophobicContact CD2-CG 4.04Å; Y143-Q146 HydrophobicContact CE2-CG 4.11Å; Y143-W171 AromaticContact CD2-CH2 3.56Å; Y143-W171 HydrophobicContact CD2-CH2 3.56Å; Y143-W171 AromaticContact CD2-CZ2 3.6Å; Y143-W171 HydrophobicContact CD2-CZ2 3.6Å; Y143-W171 AromaticContact CE2-CH2 3.84Å; Y143-W171 HydrophobicContact CE2-CH2 3.84Å; Y143-W171 HydrophobicContact CE2-CZ2 4.35Å; Y143-W171 HydrophobicContact CG-CH2 4.14Å; Y143-W171 AromaticContact CG-CZ2 3.9Å; Y143-W171 HydrophobicContact CG-CZ2 3.9Å; Y143-I247 WeakPolarHBondContact O-CD1 3.38Å; Y143-T248 HydrophobicContact CD2-CG2 3.97Å; Y143-T248 HydrophobicContact CE1-CG2 4.3Å; Y143-T248 HydrophobicContact CE2-CG2 3.56Å; Y143-T248 HydrophobicContact CG-CG2 4.47Å; Y143-T248 PolarHBondContact N-O 2.89Å; Y143-T248 PolarHBondContact O-N 3.21Å; Y143-T248 VanDerWaalsContact O-O 3.07Å; Y143-H250 AromaticContact CE1-CE1 3.47Å; Y143-H250 VanDerWaalsContact CE1-CE1 3.47Å; Y143-H250 WeakPolarHBondContact CE1-CE1 3.5Å; Y143-H250 AromaticContact CE1-ND1 3.35Å; Y143-H250 VanDerWaalsContact CE1-ND1 3.35Å; Y143-H250 WeakPolarHBondContact CE1-ND1 3.31Å; Y143-H250 AromaticContact CZ-CE1 3.84Å; Y143-H250 AromaticContact CZ-ND1 3.59Å; Y143-H250 PolarHBondContact OH-ND1 2.94Å
144F98.3Very high79.2Confident1 Ų184.7 Ų84.70%0.00445%0.448CS..PPolyproline II helixtrans-62.2146.6172.9-79.9-53.5000110.7Q146 R172 L173 L174 I216 D218 N246F144-Q146 PolarHBondContact O-N 3.38Å; F144-Q146 PolarHBondContact O-NE2 3.29Å; F144-R172 HydrophobicContact CB-CG 4.39Å; F144-R172 HydrophobicContact CD2-CG 4.08Å; F144-L173 VanDerWaalsContact CD2-O 3.26Å; F144-L173 WeakPolarHBondContact CD2-O 3.36Å; F144-L173 WeakPolarHBondContact CE2-O 3.36Å; F144-L174 HydrophobicContact CD1-CD1 4.23Å; F144-L174 HydrophobicContact CD2-CB 4.46Å; F144-L174 HydrophobicContact CD2-CD1 3.76Å; F144-L174 HydrophobicContact CE1-CD1 4.26Å; F144-L174 HydrophobicContact CE2-CD1 3.81Å; F144-L174 HydrophobicContact CG-CD1 3.98Å; F144-L174 HydrophobicContact CZ-CD1 4.05Å; F144-I216 HydrophobicContact CE1-CG2 3.49Å; F144-I216 VanDerWaalsContact CE1-CG2 3.49Å; F144-I216 HydrophobicContact CE2-CG2 4.24Å; F144-I216 HydrophobicContact CZ-CG2 3.24Å; F144-D218 HydrophobicContact CE1-CB 4.28Å; F144-D218 HydrophobicContact CZ-CB 4.43Å; F144-N246 WeakPolarHBondContact CD1-O 3.44Å
145P96.6Very high76.9Confident55 Ų5588.5 Ų88.536%0.35747%0.471SS..PPolyproline II helixtrans-53.4131164.9-25.736.6000110.8N246 T248P145-N246 WeakPolarHBondContact CD-OD1 3.31Å; P145-N246 WeakPolarHBondContact CG-OD1 3.46Å; P145-T248 HydrophobicContact CG-CG2 4.4Å
146Q93.8Very high74.6Confident42 Ų4283.2 Ų83.220%0.19646%0.456CS..PPolyproline II helixtrans-97.7152.8-176.6-58.3-62.6-43.500110.7Y143 F144 K148 W171 R172Y143-Q146 HydrophobicContact CD2-CG 4.04Å; Y143-Q146 HydrophobicContact CE2-CG 4.11Å; F144-Q146 PolarHBondContact O-N 3.38Å; F144-Q146 PolarHBondContact O-NE2 3.29Å; Q146-K148 PolarHBondContact O-N 2.97Å; Q146-W171 HydrophobicContact CG-CD2 4.2Å; Q146-W171 HydrophobicContact CG-CE3 3.76Å; Q146-W171 HydrophobicContact CG-CH2 3.73Å; Q146-W171 HydrophobicContact CG-CZ2 4.13Å; Q146-W171 HydrophobicContact CG-CZ3 3.54Å; Q146-R172 PolarHBondContact NE2-O 3.08Å; Q146-R172 VanDerWaalsContact NE2-O 3.08Å
147I84.6Confident72Confident141 Ų14178.9 Ų78.972%0.72345%0.445SS*.PPolyproline II helixtrans-64.3123.1177.2-59.7171.7000108.3T149I147-T149 PolarHBondContact O-N 2.98Å
148K71.1Confident69.5Low191 Ų19176.5 Ų76.583%0.8345%0.453SS*.  trans-74.5110.7171.6-63.6-176.4-177.9-179.30107.6Q146 E150Q146-K148 PolarHBondContact O-N 2.97Å; K148-E150 PolarHBondContact O-N 3.36Å; K148-E150 VanDerWaalsContact O-N 3.11Å
149T55.5Low67Low91 Ų9181.7 Ų81.756%0.55848%0.482SS*.  trans-64.2111.5167.240.20000108.4I147 K151I147-T149 PolarHBondContact O-N 2.98Å; T149-K151 VanDerWaalsContact C-N 3.31Å; T149-K151 PolarHBondContact O-N 2.63Å
150E46.2Very low64.6Low191 Ų19184.3 Ų84.389%0.89350%0.5SS*.SBendtrans-64.590.2175.4-72.5-174.7170.100110.1K148K148-E150 PolarHBondContact O-N 3.36Å; K148-E150 VanDerWaalsContact O-N 3.11Å
151K42Very low62.3Low201 Ų20188.5 Ų88.587%0.87453%0.531SS*.  trans-17873151.4-100170.7-169.6-175.40109.1T149T149-K151 VanDerWaalsContact C-N 3.31Å; T149-K151 PolarHBondContact O-N 2.63Å
152S39.3Very low60Low75 Ų7595.5 Ų95.552%0.52456%0.563SS.*  trans-137.871147.262.60000109.8S154 A157S152-S154 VanDerWaalsContact C-N 3.31Å; S152-S154 PolarHBondContact O-N 3.37Å; S152-A157 VanDerWaalsContact OG-CB 3.23Å; S152-A157 WeakPolarHBondContact OG-CB 3.26Å
153G38.5Very low58.1Low86 Ų8698.1 Ų98.189%0.88758%0.577SS**  trans-66.499.4155.800000107.5
154S35.7Very low56.1Low92 Ų92101.2 Ų101.264%0.64359%0.589SS**SBendtrans141.6125.2160.6-162.70000109S152 G156S152-S154 VanDerWaalsContact C-N 3.31Å; S152-S154 PolarHBondContact O-N 3.37Å; S154-G156 PolarHBondContact O-N 3.25Å
155T44.1Very low54.4Low144 Ų144108.2 Ų108.288%0.88362%0.621SS**SBendtrans-35.4119.5168.839.20000112.4
156G44Very low53.1Low56 Ų56111.7 Ų111.758%0.57763%0.631SS**  trans122.820.117300000117.3S154 A158S154-G156 PolarHBondContact O-N 3.25Å; G156-A158 VanDerWaalsContact C-N 3.27Å; G156-A158 PolarHBondContact O-N 3.04Å
157A37.4Very low52.5Low51 Ų51112.1 Ų112.142%0.42164%0.636SS.*THydrogen-bonded Turntrans-83.547.4-168.700000116.3S152S152-A157 VanDerWaalsContact OG-CB 3.23Å; S152-A157 WeakPolarHBondContact OG-CB 3.26Å
158A42.7Very low52.6Low81 Ų81106.4 Ų106.467%0.66961%0.606SS**THydrogen-bonded Turntrans-121.88.7169.600000113.3G156G156-A158 VanDerWaalsContact C-N 3.27Å; G156-A158 PolarHBondContact O-N 3.04Å
159D43.9Very low53.3Low151 Ų151102.3 Ų102.381%0.80759%0.593SS**  trans-112.216.2-163.7-73.5-22.6000116.3
160S48.3Very low54.8Low59 Ų59103.5 Ų103.541%0.41360%0.596SS.*  trans-124131.3171.274.50000113.8E162 N163S160-E162 PolarHBondContact O-N 2.92Å; S160-N163 WeakPolarHBondContact O-CB 3.4Å; S160-N163 PolarHBondContact O-N 2.88Å
161P51Low57.2Low111 Ų11195.4 Ų95.472%0.72156%0.557SS**Hα-helixtrans-56.4-35.7178.3-25.332.8000113.8N163 W164 E165P161-N163 PolarHBondContact O-N 3.15Å; P161-W164 PolarHBondContact O-N 3.3Å; P161-W164 VanDerWaalsContact O-N 3.11Å; P161-E165 PolarHBondContact O-N 2.7Å
162E50Low59.8Low148 Ų14889.9 Ų89.969%0.69253%0.531SS*.Hα-helixtrans-65.2-22.2178.6-64.3178.8179.600113.3S160S160-E162 PolarHBondContact O-N 2.92Å
163N57.8Low62.6Low57 Ų5786.9 Ų86.931%0.30551%0.509SS..Hα-helixtrans-82.3-25.8176.9-144.420.9000111.5S160 P161 V167S160-N163 WeakPolarHBondContact O-CB 3.4Å; S160-N163 PolarHBondContact O-N 2.88Å; P161-N163 PolarHBondContact O-N 3.15Å; N163-V167 VanDerWaalsContact O-CG2 3.31Å; N163-V167 WeakPolarHBondContact O-CG2 3.35Å
164W57.6Low65.5Low101 Ų10182.8 Ų82.838%0.38347%0.466SS..Hα-helixtrans-76.5-38.9-179.8-159.2-92.7000112.3P161 K166 V167 W168 L267 P269P161-W164 PolarHBondContact O-N 3.3Å; P161-W164 VanDerWaalsContact O-N 3.11Å; W164-K166 PolarHBondContact O-N 3.41Å; W164-V167 PolarHBondContact O-N 2.9Å; W164-W168 AromaticContact CD1-CD1 3.8Å; W164-W168 AromaticContact CD1-NE1 3.13Å; W164-W168 AromaticContact CE2-NE1 3.93Å; W164-W168 HydrophobicContact CZ2-CZ2 4.45Å; W164-W168 AromaticContact NE1-CE2 3.79Å; W164-W168 AromaticContact NE1-CZ2 3.96Å; W164-W168 AromaticContact NE1-NE1 3.01Å; W164-L267 HydrophobicContact CZ2-CD1 3.77Å; W164-P269 HydrophobicContact CH2-CG 4.44Å
165E61.9Low68.5Low148 Ų14879.2 Ų79.269%0.69244%0.441SS*.Hα-helixtrans-62.2-41.5176.1-73.9-174.6165.600112.2P161 V167 W168P161-E165 PolarHBondContact O-N 2.7Å; E165-V167 VanDerWaalsContact C-N 3.27Å; E165-V167 PolarHBondContact O-N 2.82Å; E165-W168 PolarHBondContact O-N 3.28Å; E165-W168 VanDerWaalsContact O-N 3.15Å
166K69.6Low71.1Confident129 Ų12972.4 Ų72.456%0.56140%0.399SS*.Hα-helixtrans-67.1-25.7179.8-69.7179.4-176.4171.20114W164 W168W164-K166 PolarHBondContact O-N 3.41Å; K166-W168 VanDerWaalsContact C-N 3.28Å
167V80.4Confident73.7Confident51 Ų5169.7 Ų69.731%0.30937%0.371SS..Hα-helixtrans-65.7-35.8175.4166.20000110.5N163 W164 E165 W171N163-V167 VanDerWaalsContact O-CG2 3.31Å; N163-V167 WeakPolarHBondContact O-CG2 3.35Å; W164-V167 PolarHBondContact O-N 2.9Å; E165-V167 VanDerWaalsContact C-N 3.27Å; E165-V167 PolarHBondContact O-N 2.82Å; V167-W171 HydrophobicContact CG1-CE3 3.53Å; V167-W171 HydrophobicContact CG1-CZ3 3.58Å; V167-W171 PolarHBondContact O-N 2.92Å
168W88.3Confident76.7Confident21 Ų2167.3 Ų67.38%0.0835%0.351CS..Hα-helixtrans-77.8-25.5-177.4-64.6113.7000114.1H8 L9 D123 W164 E165 K166 N170 W171 L267H8-W168 AromaticContact CE1-CD2 3.52Å; H8-W168 AromaticContact CE1-CE2 3.6Å; H8-W168 AromaticContact CE1-CE3 3.51Å; H8-W168 AromaticContact CE1-CH2 3.67Å; H8-W168 AromaticContact CE1-CZ2 3.69Å; H8-W168 AromaticContact CE1-CZ3 3.57Å; H8-W168 AromaticContact NE2-CD2 3.81Å; H8-W168 AromaticContact NE2-CE2 3.89Å; L9-W168 HydrophobicContact CD2-CB 3.84Å; L9-W168 HydrophobicContact CD2-CD2 4.31Å; L9-W168 HydrophobicContact CD2-CE3 3.96Å; L9-W168 HydrophobicContact CD2-CG 4.3Å; D123-W168 HydrophobicContact CB-CH2 4.41Å; D123-W168 HydrophobicContact CB-CZ3 3.98Å; W164-W168 AromaticContact CD1-CD1 3.8Å; W164-W168 AromaticContact CD1-NE1 3.13Å; W164-W168 AromaticContact CE2-NE1 3.93Å; W164-W168 HydrophobicContact CZ2-CZ2 4.45Å; W164-W168 AromaticContact NE1-CE2 3.79Å; W164-W168 AromaticContact NE1-CZ2 3.96Å; W164-W168 AromaticContact NE1-NE1 3.01Å; E165-W168 PolarHBondContact O-N 3.28Å; E165-W168 VanDerWaalsContact O-N 3.15Å; K166-W168 VanDerWaalsContact C-N 3.28Å; W168-N170 PolarHBondContact O-N 2.94Å; W168-W171 HydrophobicContact CD2-CE3 4.42Å; W168-W171 HydrophobicContact CE3-CB 3.87Å; W168-W171 AromaticContact CE3-CD2 3.58Å; W168-W171 HydrophobicContact CE3-CD2 3.58Å; W168-W171 AromaticContact CE3-CE3 3.7Å; W168-W171 HydrophobicContact CE3-CE3 3.7Å; W168-W171 AromaticContact CE3-CG 3.66Å; W168-W171 HydrophobicContact CE3-CG 3.66Å; W168-W171 HydrophobicContact CE3-CZ3 4.4Å; W168-W171 HydrophobicContact CH2-CD2 4.14Å; W168-W171 HydrophobicContact CH2-CE3 4.06Å; W168-W171 AromaticContact CH2-CH2 3.97Å; W168-W171 HydrophobicContact CH2-CH2 3.97Å; W168-W171 HydrophobicContact CH2-CZ2 4.07Å; W168-W171 AromaticContact CH2-CZ3 3.95Å; W168-W171 HydrophobicContact CH2-CZ3 3.95Å; W168-W171 HydrophobicContact CZ3-CB 4.37Å; W168-W171 AromaticContact CZ3-CD2 3.25Å; W168-W171 HydrophobicContact CZ3-CD2 3.25Å; W168-W171 AromaticContact CZ3-CE2 3.46Å; W168-W171 VanDerWaalsContact CZ3-CE2 3.46Å; W168-W171 AromaticContact CZ3-CE3 3.5Å; W168-W171 HydrophobicContact CZ3-CE3 3.5Å; W168-W171 VanDerWaalsContact CZ3-CE3 3.5Å; W168-W171 AromaticContact CZ3-CG 3.66Å; W168-W171 HydrophobicContact CZ3-CG 3.66Å; W168-W171 HydrophobicContact CZ3-CH2 4.06Å; W168-W171 AromaticContact CZ3-CZ2 3.88Å; W168-W171 HydrophobicContact CZ3-CZ2 3.88Å; W168-W171 AromaticContact CZ3-CZ3 3.88Å; W168-W171 HydrophobicContact CZ3-CZ3 3.88Å; W168-W171 AromaticContact CZ3-NE1 3.93Å; W168-W171 PolarHBondContact O-N 3.21Å; W168-L267 HydrophobicContact CH2-CD1 4.47Å; W168-L267 HydrophobicContact CH2-CD2 3.99Å; W168-L267 HydrophobicContact CZ2-CD1 4Å; W168-L267 HydrophobicContact CZ2-CD2 4.21Å
169D84.6Confident79.3Confident105 Ų10563.4 Ų63.456%0.56132%0.32SS*.Hα-helixtrans-63-31.4175.4-78-27.3000113
170N87.9Confident81.9Confident115 Ų11556.3 Ų56.362%0.61528%0.281SS*.THydrogen-bonded Turntrans-118.723.3-178.2-60.5-73.5000112W168 R172W168-N170 PolarHBondContact O-N 2.94Å; N170-R172 PolarHBondContact O-N 3.33Å
171W95.5Very high84.4Confident21 Ų2153.6 Ų53.68%0.0826%0.262CS..  trans-66.9123.8-178-170.3-93.9000111D123 F141 Y143 Q146 V167 W168 L173D123-W171 PolarHBondContact O-NE1 3.26Å; F141-W171 HydrophobicContact CE1-CH2 4.47Å; F141-W171 HydrophobicContact CE1-CZ2 4.23Å; Y143-W171 AromaticContact CD2-CH2 3.56Å; Y143-W171 HydrophobicContact CD2-CH2 3.56Å; Y143-W171 AromaticContact CD2-CZ2 3.6Å; Y143-W171 HydrophobicContact CD2-CZ2 3.6Å; Y143-W171 AromaticContact CE2-CH2 3.84Å; Y143-W171 HydrophobicContact CE2-CH2 3.84Å; Y143-W171 HydrophobicContact CE2-CZ2 4.35Å; Y143-W171 HydrophobicContact CG-CH2 4.14Å; Y143-W171 AromaticContact CG-CZ2 3.9Å; Y143-W171 HydrophobicContact CG-CZ2 3.9Å; Q146-W171 HydrophobicContact CG-CD2 4.2Å; Q146-W171 HydrophobicContact CG-CE3 3.76Å; Q146-W171 HydrophobicContact CG-CH2 3.73Å; Q146-W171 HydrophobicContact CG-CZ2 4.13Å; Q146-W171 HydrophobicContact CG-CZ3 3.54Å; V167-W171 HydrophobicContact CG1-CE3 3.53Å; V167-W171 HydrophobicContact CG1-CZ3 3.58Å; V167-W171 PolarHBondContact O-N 2.92Å; W168-W171 HydrophobicContact CD2-CE3 4.42Å; W168-W171 HydrophobicContact CE3-CB 3.87Å; W168-W171 AromaticContact CE3-CD2 3.58Å; W168-W171 HydrophobicContact CE3-CD2 3.58Å; W168-W171 AromaticContact CE3-CE3 3.7Å; W168-W171 HydrophobicContact CE3-CE3 3.7Å; W168-W171 AromaticContact CE3-CG 3.66Å; W168-W171 HydrophobicContact CE3-CG 3.66Å; W168-W171 HydrophobicContact CE3-CZ3 4.4Å; W168-W171 HydrophobicContact CH2-CD2 4.14Å; W168-W171 HydrophobicContact CH2-CE3 4.06Å; W168-W171 AromaticContact CH2-CH2 3.97Å; W168-W171 HydrophobicContact CH2-CH2 3.97Å; W168-W171 HydrophobicContact CH2-CZ2 4.07Å; W168-W171 AromaticContact CH2-CZ3 3.95Å; W168-W171 HydrophobicContact CH2-CZ3 3.95Å; W168-W171 HydrophobicContact CZ3-CB 4.37Å; W168-W171 AromaticContact CZ3-CD2 3.25Å; W168-W171 HydrophobicContact CZ3-CD2 3.25Å; W168-W171 AromaticContact CZ3-CE2 3.46Å; W168-W171 VanDerWaalsContact CZ3-CE2 3.46Å; W168-W171 AromaticContact CZ3-CE3 3.5Å; W168-W171 HydrophobicContact CZ3-CE3 3.5Å; W168-W171 VanDerWaalsContact CZ3-CE3 3.5Å; W168-W171 AromaticContact CZ3-CG 3.66Å; W168-W171 HydrophobicContact CZ3-CG 3.66Å; W168-W171 HydrophobicContact CZ3-CH2 4.06Å; W168-W171 AromaticContact CZ3-CZ2 3.88Å; W168-W171 HydrophobicContact CZ3-CZ2 3.88Å; W168-W171 AromaticContact CZ3-CZ3 3.88Å; W168-W171 HydrophobicContact CZ3-CZ3 3.88Å; W168-W171 AromaticContact CZ3-NE1 3.93Å; W168-W171 PolarHBondContact O-N 3.21Å; W171-L173 PolarHBondContact O-N 3.48Å
172R97.4Very high86.6Confident86 Ų8649.2 Ų49.233%0.32523%0.234SC..  trans-76.6102.2170.5-171.9-177.1-171.6-149.5-0.8108.9F144 Q146 N170 D218 N246F144-R172 HydrophobicContact CB-CG 4.39Å; F144-R172 HydrophobicContact CD2-CG 4.08Å; Q146-R172 PolarHBondContact NE2-O 3.08Å; Q146-R172 VanDerWaalsContact NE2-O 3.08Å; N170-R172 PolarHBondContact O-N 3.33Å; R172-D218 IonicContact CZ-OD1 3.33Å; R172-D218 IonicContact NH1-OD1 3.93Å; R172-D218 PolarHBondContact NH1-OD1 2.81Å; R172-D218 VanDerWaalsContact NH1-OD1 3.13Å; R172-D218 IonicContact NH2-OD1 3.68Å; R172-D218 PolarHBondContact NH2-OD1 2.76Å; R172-N246 PolarHBondContact NH1-ND2 3.15Å
173L98.6Very high88.9Confident11 Ų1142.5 Ų42.56%0.05820%0.202CC..  trans-57.7140175.4-68.6168.4000111.6L9 L14 A17 A122 F144 W171L9-L173 HydrophobicContact CD1-CD2 3.95Å; L14-L173 HydrophobicContact CD1-CD1 3.59Å; L14-L173 HydrophobicContact CD1-CD2 3.9Å; L14-L173 HydrophobicContact CD1-CG 4.4Å; A17-L173 HydrophobicContact CB-CD1 3.67Å; A17-L173 HydrophobicContact CB-CG 4.12Å; A122-L173 CarbonylContact O-C 3.56Å; F144-L173 VanDerWaalsContact CD2-O 3.26Å; F144-L173 WeakPolarHBondContact CD2-O 3.36Å; F144-L173 WeakPolarHBondContact CE2-O 3.36Å; W171-L173 PolarHBondContact O-N 3.48Å
174L98.8Very high90.8Very high0 Ų046.7 Ų46.70%022%0.22CC..EExtended strand (participates in β ladder)trans-72.7127168-165.172.4000110.2A122 F125 F144 M176 I216 I247A122-L174 HydrophobicContact CB-CB 4.47Å; A122-L174 PolarHBondContact N-O 2.8Å; A122-L174 VanDerWaalsContact N-O 3.08Å; A122-L174 WeakPolarHBondContact O-CB 3.34Å; A122-L174 PolarHBondContact O-N 2.97Å; F125-L174 HydrophobicContact CD1-CD2 3.53Å; F125-L174 HydrophobicContact CE1-CD2 4.15Å; F144-L174 HydrophobicContact CD1-CD1 4.23Å; F144-L174 HydrophobicContact CD2-CB 4.46Å; F144-L174 HydrophobicContact CD2-CD1 3.76Å; F144-L174 HydrophobicContact CE1-CD1 4.26Å; F144-L174 HydrophobicContact CE2-CD1 3.81Å; F144-L174 HydrophobicContact CG-CD1 3.98Å; F144-L174 HydrophobicContact CZ-CD1 4.05Å; L174-M176 HydrophobicContact CD2-CE 4.45Å; L174-M176 HydrophobicContact CD2-CG 4Å; L174-M176 HydrophobicContact CD2-SD 3.92Å; L174-M176 HydrophobicContact CG-CG 4.13Å; L174-I216 HydrophobicContact CD1-CD1 3.93Å; L174-I216 HydrophobicContact CD1-CG1 4.19Å; L174-I216 HydrophobicContact CD1-CG2 4.09Å; L174-I247 HydrophobicContact CD1-CD1 3.92Å
175T98.9Very high92.7Very high18 Ų1843.2 Ų43.211%0.1121%0.211CC..EExtended strand (participates in β ladder)trans-111.1101.6-177.1400000109.7V119 L121 I216 L217 V223V119-T175 HydrophobicContact CG1-CG2 3.77Å; L121-T175 HydrophobicContact CD2-CG2 4.23Å; T175-I216 WeakPolarHBondContact O-CA 3.47Å; T175-L217 PolarHBondContact O-N 2.86Å; T175-L217 PolarHBondContact OG1-O 2.79Å; T175-V223 HydrophobicContact CG2-CG2 4.05Å
176M98.9Very high94.2Very high0 Ų039.9 Ų39.90%020%0.202CC..EExtended strand (participates in β ladder)trans-104.4132.6-176.6-61.3170.9-7400111.3T5 V119 V120 A122 L174 G178 I197 P214 A215 I216T5-M176 HydrophobicContact CG2-CE 4.13Å; V119-M176 CarbonylContact C-O 3.6Å; V119-M176 WeakPolarHBondContact CA-O 3.42Å; V120-M176 HydrophobicContact CB-CB 4.3Å; V120-M176 HydrophobicContact CB-CE 4.28Å; V120-M176 HydrophobicContact CG1-CE 4.03Å; V120-M176 PolarHBondContact N-O 2.94Å; V120-M176 PolarHBondContact O-N 3.06Å; A122-M176 HydrophobicContact CB-CE 3.7Å; L174-M176 HydrophobicContact CD2-CE 4.45Å; L174-M176 HydrophobicContact CD2-CG 4Å; L174-M176 HydrophobicContact CD2-SD 3.92Å; L174-M176 HydrophobicContact CG-CG 4.13Å; M176-G178 PolarHBondContact O-N 3.31Å; M176-I197 HydrophobicContact CB-CG2 4.34Å; M176-I197 HydrophobicContact CE-CD1 4.27Å; M176-I197 HydrophobicContact SD-CD1 4.25Å; M176-I197 HydrophobicContact SD-CG2 4.47Å; M176-P214 HydrophobicContact CB-CB 4.28Å; M176-P214 HydrophobicContact CG-CB 3.75Å; M176-P214 HydrophobicContact CG-CG 4.32Å; M176-P214 HydrophobicContact SD-CB 3.69Å; M176-P214 HydrophobicContact SD-CG 3.72Å; M176-A215 CarbonylContact C-O 3.56Å; M176-A215 WeakPolarHBondContact CA-O 3.48Å; M176-I216 HydrophobicContact CG-CG1 4.45Å
177A98.9Very high95.4Very high0 Ų041.4 Ų41.40%021%0.211CC..EExtended strand (participates in β ladder)trans-66124.517600000110.9I198 A215 L217 W226 I241A177-I198 HydrophobicContact CB-CD1 4.19Å; A177-I198 WeakPolarHBondContact O-CB 3.44Å; A177-I198 PolarHBondContact O-N 3.49Å; A177-A215 HydrophobicContact CB-CB 4.1Å; A177-A215 PolarHBondContact N-O 3.38Å; A177-L217 HydrophobicContact CB-CD1 3.89Å; A177-L217 HydrophobicContact CB-CD2 4.28Å; A177-L217 HydrophobicContact CB-CG 3.99Å; A177-W226 HydrophobicContact CB-CD2 4.25Å; A177-W226 HydrophobicContact CB-CZ2 4.01Å; A177-I241 HydrophobicContact CB-CD1 3.51Å
178G98.9Very high95.9Very high0 Ų041.6 Ų41.60%022%0.223CC..EExtended strand (participates in β ladder)trans-126.5161.1176.200000113C118 M176 T196 W226C118-G178 PolarHBondContact N-O 2.97Å; C118-G178 WeakPolarHBondContact O-CA 3.22Å; C118-G178 PolarHBondContact O-N 2.74Å; C118-G178 VanDerWaalsContact O-O 3.13Å; C118-G178 VanDerWaalsContact SG-C 3.6Å; M176-G178 PolarHBondContact O-N 3.31Å; G178-T196 WeakPolarHBondContact CA-O 3.47Å; G178-W226 PolarHBondContact O-NE1 3.23Å
179I98.9Very high96.1Very high0 Ų043.6 Ų43.60%025%0.251CS..EExtended strand (participates in β ladder)trans-115.9137.4166.1-66.2169.1000107L77 I102 F108 P111 L112 R116 Y195 T196 I198L77-I179 HydrophobicContact CD1-CG2 4.21Å; I102-I179 HydrophobicContact CD1-CD1 3.41Å; I102-I179 VanDerWaalsContact CD1-CD1 3.41Å; I102-I179 HydrophobicContact CG1-CD1 3.72Å; F108-I179 HydrophobicContact CB-CD1 4.21Å; P111-I179 HydrophobicContact CB-CG2 3.78Å; P111-I179 HydrophobicContact CG-CG2 3.73Å; L112-I179 HydrophobicContact CB-CD1 4.06Å; L112-I179 HydrophobicContact CD1-CD1 4.12Å; L112-I179 HydrophobicContact CD1-CG1 4.21Å; L112-I179 HydrophobicContact CD2-CD1 4.31Å; L112-I179 HydrophobicContact CG-CD1 4.4Å; R116-I179 WeakPolarHBondContact O-CA 3.46Å; I179-Y195 CarbonylContact O-C 3.41Å; I179-Y195 VanDerWaalsContact O-CA 3.24Å; I179-Y195 WeakPolarHBondContact O-CA 3.35Å; I179-T196 HydrophobicContact CB-CG2 4.09Å; I179-T196 PolarHBondContact N-O 3.12Å; I179-T196 VanDerWaalsContact N-O 3.13Å; I179-T196 PolarHBondContact O-N 3.09Å; I179-I198 HydrophobicContact CD1-CD1 4.3Å; I179-I198 HydrophobicContact CG1-CD1 4.2Å
180F98.9Very high96.6Very high2 Ų245 Ų451%0.00926%0.258CS..EExtended strand (participates in β ladder)trans-115.2158.1174.376.7-89.1000112.3L54 H58 M73 P111 R116 C118 Y193 S194L54-F180 HydrophobicContact CB-CE1 4.3Å; L54-F180 HydrophobicContact CD1-CE1 3.98Å; L54-F180 HydrophobicContact CD1-CE2 4.37Å; L54-F180 HydrophobicContact CD1-CZ 3.81Å; H58-F180 AromaticContact CD2-CE1 3.89Å; H58-F180 AromaticContact CD2-CZ 3.68Å; H58-F180 AromaticContact CE1-CZ 3.96Å; H58-F180 AromaticContact CG-CZ 3.9Å; H58-F180 AromaticContact NE2-CE1 3.68Å; H58-F180 AromaticContact NE2-CZ 3.7Å; M73-F180 HydrophobicContact CE-CB 4.37Å; M73-F180 HydrophobicContact CE-CD1 4.47Å; M73-F180 HydrophobicContact CE-CD2 4.1Å; M73-F180 HydrophobicContact CE-CG 4.08Å; M73-F180 HydrophobicContact SD-CB 3.66Å; M73-F180 HydrophobicContact SD-CD2 4.35Å; M73-F180 HydrophobicContact SD-CG 4.04Å; P111-F180 WeakPolarHBondContact CB-O 3.12Å; R116-F180 VanDerWaalsContact C-CD1 3.44Å; R116-F180 VanDerWaalsContact C-CE1 3.42Å; R116-F180 HydrophobicContact CB-CD1 3.77Å; R116-F180 HydrophobicContact CB-CD2 4.1Å; R116-F180 HydrophobicContact CB-CE1 3.59Å; R116-F180 HydrophobicContact CB-CE2 3.93Å; R116-F180 HydrophobicContact CB-CG 4.03Å; R116-F180 HydrophobicContact CB-CZ 3.67Å; R116-F180 WeakPolarHBondContact CB-O 3.38Å; R116-F180 WeakPolarHBondContact CD-O 3.33Å; R116-F180 HydrophobicContact CG-CD2 4.32Å; R116-F180 HydrophobicContact CG-CE1 4.17Å; R116-F180 HydrophobicContact CG-CE2 3.79Å; R116-F180 HydrophobicContact CG-CZ 3.71Å; R116-F180 WeakPolarHBondContact O-CD1 3.21Å; R116-F180 PolarHBondContact O-N 2.76Å; C118-F180 HydrophobicContact CB-CD1 3.97Å; F180-Y193 HydrophobicContact CD2-CD1 4.12Å; F180-Y193 HydrophobicContact CE2-CD1 4.14Å; F180-Y193 HydrophobicContact CE2-CE1 4.27Å; F180-S194 CarbonylContact C-O 3.51Å; F180-S194 WeakPolarHBondContact CA-O 3.4Å; F180-S194 WeakPolarHBondContact CB-O 3.3Å
181D98.8Very high97.1Very high2 Ų242 Ų421%0.01124%0.244CC..EExtended strand (participates in β ladder)trans-135.5159.6170.6-152.55.8000110L77 P79 S80 P111 R116 S194L77-D181 HydrophobicContact CD1-CB 4.04Å; L77-D181 HydrophobicContact CD2-CB 4.03Å; L77-D181 HydrophobicContact CG-CB 3.87Å; P79-D181 WeakPolarHBondContact CA-OD2 3.46Å; S80-D181 PolarHBondContact N-OD2 3.46Å; P111-D181 HydrophobicContact CB-CB 4.31Å; P111-D181 HydrophobicContact CG-CB 4.46Å; R116-D181 IonicContact CZ-OD1 3.52Å; R116-D181 IonicContact NH1-OD1 3.56Å; R116-D181 PolarHBondContact NH1-OD1 3.12Å; D181-S194 PolarHBondContact N-O 3.4Å; D181-S194 PolarHBondContact O-N 2.91Å; D181-S194 VanDerWaalsContact O-N 3.1Å
182C98.6Very high97.2Very high18 Ų1842.9 Ų42.912%0.12225%0.25CC..EExtended strand (participates in β ladder)trans-114.2126.6178.8-52.50000108.3S80 R116 V191 L192 Y193S80-C182 WeakPolarHBondContact CB-O 3.43Å; R116-C182 VanDerWaalsContact CZ-SG 3.56Å; C182-V191 HydrophobicContact CB-CG1 3.82Å; C182-L192 WeakPolarHBondContact CA-O 3.2Å; C182-Y193 WeakPolarHBondContact SG-CE1 3.48Å
183W98.4Very high97.3Very high7 Ų742 Ų423%0.02725%0.247CC..EExtended strand (participates in β ladder)trans-125.4128.5179.817479.5000110.4V78 F82 E84 P87 P185 P186 L192V78-W183 HydrophobicContact CB-CB 4.23Å; V78-W183 HydrophobicContact CB-CG 4.46Å; V78-W183 HydrophobicContact CG1-CB 3.86Å; V78-W183 HydrophobicContact CG1-CD2 3.8Å; V78-W183 HydrophobicContact CG1-CE3 4.31Å; V78-W183 HydrophobicContact CG1-CG 3.59Å; F82-W183 HydrophobicContact CD1-CZ2 4.14Å; F82-W183 AromaticContact CD1-NE1 3.94Å; F82-W183 PolarHBondContact O-NE1 3.12Å; E84-W183 WeakPolarHBondContact O-CZ2 3.43Å; P87-W183 HydrophobicContact CG-CE3 4.28Å; P87-W183 HydrophobicContact CG-CH2 4.17Å; P87-W183 HydrophobicContact CG-CZ3 3.73Å; W183-P185 HydrophobicContact CE3-CG 4.2Å; W183-P185 HydrophobicContact CH2-CB 3.84Å; W183-P185 HydrophobicContact CH2-CG 4.09Å; W183-P185 HydrophobicContact CZ3-CB 3.95Å; W183-P185 HydrophobicContact CZ3-CG 3.65Å; W183-P186 HydrophobicContact CZ2-CG 4.35Å; W183-L192 HydrophobicContact CE3-CB 3.85Å; W183-L192 HydrophobicContact CE3-CD2 3.9Å; W183-L192 HydrophobicContact CZ3-CD2 4.36Å; W183-L192 PolarHBondContact N-O 3.27Å; W183-L192 PolarHBondContact O-N 3.24Å
184E97.6Very high97.3Very high145 Ų14541.5 Ų41.568%0.67824%0.244SC*.  trans-95.7124.3175.1-77.2165.5-153.400108.9V191E184-V191 HydrophobicContact CG-CG2 3.9Å
185P96.2Very high97.3Very high29 Ų2941.5 Ų41.519%0.18824%0.244CC..  trans-58.6129.1175.6-21.630.9000111.6W183 E187 G188 D190W183-P185 HydrophobicContact CE3-CG 4.2Å; W183-P185 HydrophobicContact CH2-CB 3.84Å; W183-P185 HydrophobicContact CH2-CG 4.09Å; W183-P185 HydrophobicContact CZ3-CB 3.95Å; W183-P185 HydrophobicContact CZ3-CG 3.65Å; P185-E187 PolarHBondContact O-N 3.31Å; P185-G188 PolarHBondContact O-N 3.35Å; P185-D190 WeakPolarHBondContact CD-O 3.5Å
186P94.9Very high97.3Very high77 Ų7740.6 Ų40.650%0.524%0.239SC..THydrogen-bonded Turntrans-58.7-29.8179-25.932.1000114.3K83 W183 G188K83-P186 WeakPolarHBondContact O-CG 3.44Å; W183-P186 HydrophobicContact CZ2-CG 4.35Å; P186-G188 VanDerWaalsContact C-N 3.27Å
187E93.6Very high97.3Very high161 Ų16140.6 Ų40.675%0.75224%0.239SC*.THydrogen-bonded Turntrans-85.50.9179-64178.1-167.900112.7S85 P185S85-E187 VanDerWaalsContact CB-CD 3.46Å; S85-E187 WeakPolarHBondContact CB-OE1 3.08Å; S85-E187 PolarHBondContact OG-OE1 2.96Å; P185-E187 PolarHBondContact O-N 3.31Å
188G91.8Very high97.3Very high55 Ų5540.6 Ų40.657%0.56724%0.239SC*.  trans90.3155.8-173.500000113.2P185 P186P185-G188 PolarHBondContact O-N 3.35Å; P186-G188 VanDerWaalsContact C-N 3.27Å
189G92.4Very high97.3Very high64 Ų6440.6 Ų40.666%0.6624%0.239SC*.  trans139.8-176.7-177.600000112.4
190D95.3Very high97.3Very high135 Ų13540.9 Ų40.972%0.72224%0.241SC*.PPolyproline II helixtrans-67.9145.9178.3-65.6-22.8000111.7P185 L192P185-D190 WeakPolarHBondContact CD-O 3.5Å; D190-L192 PolarHBondContact O-N 3.36Å
191V97.7Very high97.3Very high51 Ų5143.8 Ų43.831%0.30926%0.256SS..PPolyproline II helixtrans-60.7124.4172.4-176.10000109.6C182 E184 Y193C182-V191 HydrophobicContact CB-CG1 3.82Å; E184-V191 HydrophobicContact CG-CG2 3.9Å; V191-Y193 HydrophobicContact CB-CE2 4.19Å; V191-Y193 HydrophobicContact CG1-CD2 4.37Å; V191-Y193 HydrophobicContact CG1-CE2 3.96Å
192L98.3Very high97.2Very high40 Ų4044.9 Ų44.921%0.20926%0.264CS..EExtended strand (participates in β ladder)trans-84.9118.3174.2-179.264.2000110.3R74 V78 P87 C182 W183 D190R74-L192 HydrophobicContact CB-CD1 4.12Å; V78-L192 HydrophobicContact CB-CD2 4.23Å; V78-L192 HydrophobicContact CG2-CD2 3.75Å; P87-L192 HydrophobicContact CB-CD2 4.21Å; P87-L192 HydrophobicContact CG-CD2 3.58Å; C182-L192 WeakPolarHBondContact CA-O 3.2Å; W183-L192 HydrophobicContact CE3-CB 3.85Å; W183-L192 HydrophobicContact CE3-CD2 3.9Å; W183-L192 HydrophobicContact CZ3-CD2 4.36Å; W183-L192 PolarHBondContact N-O 3.27Å; W183-L192 PolarHBondContact O-N 3.24Å; D190-L192 PolarHBondContact O-N 3.36Å
193Y98.8Very high97.1Very high67 Ų6744.1 Ų44.126%0.26326%0.259SS..EExtended strand (participates in β ladder)trans-91126.3166.4-69-101.3000109.6M73 R74 F180 C182 V191M73-Y193 HydrophobicContact CE-CD1 3.89Å; M73-Y193 HydrophobicContact CE-CG 4.37Å; R74-Y193 PolarHBondContact N-O 3.27Å; F180-Y193 HydrophobicContact CD2-CD1 4.12Å; F180-Y193 HydrophobicContact CE2-CD1 4.14Å; F180-Y193 HydrophobicContact CE2-CE1 4.27Å; C182-Y193 WeakPolarHBondContact SG-CE1 3.48Å; V191-Y193 HydrophobicContact CB-CE2 4.19Å; V191-Y193 HydrophobicContact CG1-CD2 4.37Å; V191-Y193 HydrophobicContact CG1-CE2 3.96Å
194S98.9Very high97Very high0 Ų052.1 Ų52.10%029%0.294CS..EExtended strand (participates in β ladder)trans-143149-177.661.20000111.4R74 G76 V78 F180 D181R74-S194 CarbonylContact O-C 3.54Å; R74-S194 WeakPolarHBondContact O-CA 3.14Å; R74-S194 WeakPolarHBondContact O-CB 3.44Å; G76-S194 WeakPolarHBondContact O-CB 3.07Å; V78-S194 PolarHBondContact N-OG 2.75Å; F180-S194 CarbonylContact C-O 3.51Å; F180-S194 WeakPolarHBondContact CA-O 3.4Å; F180-S194 WeakPolarHBondContact CB-O 3.3Å; D181-S194 PolarHBondContact N-O 3.4Å; D181-S194 PolarHBondContact O-N 2.91Å; D181-S194 VanDerWaalsContact O-N 3.1Å
195Y98.9Very high96.8Very high0 Ų047.2 Ų47.20%028%0.282CS..EExtended strand (participates in β ladder)trans-132162.3-171.876.3-88.6000113.7N50 V52 M73 R74 W75 G76 L77 V120 I179 I197N50-Y195 HydrophobicContact CB-CE1 4.06Å; N50-Y195 WeakPolarHBondContact CB-OH 3.49Å; V52-Y195 HydrophobicContact CG1-CD1 4.03Å; V52-Y195 HydrophobicContact CG1-CE1 4.14Å; V52-Y195 HydrophobicContact CG1-CG 4.33Å; M73-Y195 HydrophobicContact CB-CD1 3.67Å; M73-Y195 HydrophobicContact CB-CE1 4.33Å; M73-Y195 WeakPolarHBondContact O-CE1 3.44Å; R74-Y195 WeakPolarHBondContact O-CD1 3.04Å; R74-Y195 PolarHBondContact O-N 3.03Å; W75-Y195 HydrophobicContact CB-CE1 3.77Å; W75-Y195 HydrophobicContact CB-CE2 4.27Å; W75-Y195 WeakPolarHBondContact CB-OH 3.2Å; W75-Y195 AromaticContact CD1-CE2 3.6Å; W75-Y195 AromaticContact CD1-CZ 3.8Å; W75-Y195 HydrophobicContact CD2-CE2 4.46Å; W75-Y195 HydrophobicContact CG-CE1 4.28Å; W75-Y195 AromaticContact CG-CE2 3.89Å; W75-Y195 HydrophobicContact CG-CE2 3.89Å; W75-Y195 AromaticContact CG-CZ 3.6Å; G76-Y195 CarbonylContact C-O 3.46Å; G76-Y195 WeakPolarHBondContact CA-O 3.04Å; G76-Y195 PolarHBondContact N-O 2.73Å; L77-Y195 PolarHBondContact N-O 2.99Å; L77-Y195 VanDerWaalsContact N-O 3.1Å; V120-Y195 HydrophobicContact CB-CE2 4.17Å; V120-Y195 HydrophobicContact CG1-CD2 4.42Å; V120-Y195 HydrophobicContact CG1-CE2 3.58Å; V120-Y195 HydrophobicContact CG2-CD2 3.43Å; V120-Y195 VanDerWaalsContact CG2-CD2 3.43Å; V120-Y195 HydrophobicContact CG2-CE2 3.44Å; V120-Y195 VanDerWaalsContact CG2-CE2 3.44Å; V120-Y195 HydrophobicContact CG2-CG 4.25Å; I179-Y195 CarbonylContact O-C 3.41Å; I179-Y195 VanDerWaalsContact O-CA 3.24Å; I179-Y195 WeakPolarHBondContact O-CA 3.35Å; Y195-I197 HydrophobicContact CD2-CG1 4.27Å; Y195-I197 HydrophobicContact CE2-CD1 4.29Å; Y195-I197 HydrophobicContact CE2-CG1 3.78Å
196T98.9Very high96.8Very high0 Ų046 Ų460%027%0.274CS..EExtended strand (participates in β ladder)trans-125.5145.2170-163.40000110L77 T94 T95 N96 C97 F108 G178 I179L77-T196 HydrophobicContact CD1-CG2 4.15Å; T94-T196 WeakPolarHBondContact O-CB 3.18Å; T94-T196 PolarHBondContact O-OG1 2.68Å; T95-T196 PolarHBondContact O-OG1 3.32Å; N96-T196 VanDerWaalsContact CA-OG1 3.26Å; N96-T196 WeakPolarHBondContact CA-OG1 3.21Å; N96-T196 PolarHBondContact N-OG1 3.06Å; C97-T196 HydrophobicContact CB-CG2 3.78Å; C97-T196 PolarHBondContact N-OG1 3.11Å; F108-T196 HydrophobicContact CD1-CG2 3.89Å; F108-T196 HydrophobicContact CE1-CG2 3.82Å; G178-T196 WeakPolarHBondContact CA-O 3.47Å; I179-T196 HydrophobicContact CB-CG2 4.09Å; I179-T196 PolarHBondContact N-O 3.12Å; I179-T196 VanDerWaalsContact N-O 3.13Å; I179-T196 PolarHBondContact O-N 3.09Å
197I98.9Very high96.8Very high0 Ų045 Ų450%027%0.269CS..EExtended strand (participates in β ladder)trans-89.7127175.5-61178.4000109.2W75 T95 N96 C97 V120 M176 Y195 P214W75-I197 HydrophobicContact CH2-CD1 4.19Å; W75-I197 HydrophobicContact CZ2-CD1 3.51Å; W75-I197 HydrophobicContact CZ2-CG1 4.46Å; T95-I197 PolarHBondContact O-N 3.48Å; T95-I197 VanDerWaalsContact O-N 3.11Å; N96-I197 CarbonylContact C-O 3.52Å; N96-I197 WeakPolarHBondContact CA-O 3.34Å; C97-I197 PolarHBondContact N-O 3.32Å; V120-I197 HydrophobicContact CG1-CD1 4.42Å; V120-I197 HydrophobicContact CG2-CG1 4.23Å; M176-I197 HydrophobicContact CB-CG2 4.34Å; M176-I197 HydrophobicContact CE-CD1 4.27Å; M176-I197 HydrophobicContact SD-CD1 4.25Å; M176-I197 HydrophobicContact SD-CG2 4.47Å; Y195-I197 HydrophobicContact CD2-CG1 4.27Å; Y195-I197 HydrophobicContact CE2-CD1 4.29Å; Y195-I197 HydrophobicContact CE2-CG1 3.78Å; I197-P214 HydrophobicContact CG2-CB 3.96Å
198I98.8Very high96.9Very high0 Ų043.6 Ų43.60%027%0.267CS..EExtended strand (participates in β ladder)trans-71.8137.7173.8-57.1173.7000108.8C97 I102 A177 I179 P214 A215 W226 I241C97-I198 CarbonylContact O-C 3.57Å; C97-I198 WeakPolarHBondContact O-CA 3.17Å; I102-I198 HydrophobicContact CD1-CD1 3.66Å; I102-I198 HydrophobicContact CD1-CG1 3.99Å; I102-I198 HydrophobicContact CD1-CG2 4.43Å; A177-I198 HydrophobicContact CB-CD1 4.19Å; A177-I198 WeakPolarHBondContact O-CB 3.44Å; A177-I198 PolarHBondContact O-N 3.49Å; I179-I198 HydrophobicContact CD1-CD1 4.3Å; I179-I198 HydrophobicContact CG1-CD1 4.2Å; I198-P214 CarbonylContact O-C 3.59Å; I198-P214 WeakPolarHBondContact O-CA 3.16Å; I198-A215 HydrophobicContact CB-CB 4.04Å; I198-A215 HydrophobicContact CG2-CB 4Å; I198-A215 PolarHBondContact O-N 3.06Å; I198-W226 HydrophobicContact CD1-CH2 3.49Å; I198-W226 VanDerWaalsContact CD1-CH2 3.49Å; I198-W226 HydrophobicContact CD1-CZ2 3.52Å; I198-I241 HydrophobicContact CD1-CD1 4.17Å; I198-I241 HydrophobicContact CG2-CG2 3.66Å
199T98.8Very high97.1Very high0 Ų041.5 Ų41.50%024%0.242CC..EExtended strand (participates in β ladder)trans-119148.217857.90000110.8M1 N96 C97 S99 R212 M213M1-T199 HydrophobicContact SD-CG2 4.39Å; N96-T199 HydrophobicContact CB-CG2 3.87Å; C97-T199 PolarHBondContact O-N 3.42Å; C97-T199 PolarHBondContact O-OG1 3.17Å; S99-T199 PolarHBondContact N-O 2.98Å; S99-T199 PolarHBondContact OG-O 3.03Å; T199-R212 PolarHBondContact O-NH2 2.84Å; T199-R212 PolarHBondContact OG1-NH2 2.9Å; T199-M213 CarbonylContact C-O 3.58Å; T199-M213 VanDerWaalsContact CA-O 3.26Å; T199-M213 WeakPolarHBondContact CA-O 3.44Å; T199-M213 WeakPolarHBondContact CB-O 3.45Å
200V98.6Very high97.3Very high6 Ų639.9 Ų39.94%0.03622%0.218CC..EExtended strand (participates in β ladder)trans-128.5173.3176.9-66.90000109.3R212 M213 A215 I241V200-R212 WeakPolarHBondContact O-CA 3.26Å; V200-R212 WeakPolarHBondContact O-CD 3.39Å; V200-R212 PolarHBondContact O-NE 3.08Å; V200-M213 HydrophobicContact CG2-CG 3.68Å; V200-M213 PolarHBondContact N-O 3.27Å; V200-M213 PolarHBondContact O-N 2.96Å; V200-A215 HydrophobicContact CG1-CB 4.08Å; V200-I241 HydrophobicContact CG1-CG2 3.79Å
201D98.3Very high97.4Very high63 Ų6339.2 Ų39.234%0.33721%0.21SC..EExtended strand (participates in β ladder)trans-64.4145.6170-66.1-28000109.5R212 S243 T330D201-R212 IonicContact OD1-CZ 3.58Å; D201-R212 IonicContact OD1-NH1 3.13Å; D201-R212 PolarHBondContact OD1-NH1 2.95Å; D201-S243 WeakPolarHBondContact O-CB 3.46Å; D201-T330 PolarHBondContact OD2-OG1 3.32Å
202S97.4Very high97.4Very high25 Ų2537 Ų3718%0.17520%0.196CC..PPolyproline II helixtrans-66.1144.1179.953.70000111.5H210 H211S202-H210 WeakPolarHBondContact CB-O 3.32Å; S202-H210 PolarHBondContact OG-O 3.11Å; S202-H210 VanDerWaalsContact OG-O 3.12Å; S202-H211 PolarHBondContact N-O 2.69Å; S202-H211 VanDerWaalsContact OG-C 3.31Å; S202-H211 WeakPolarHBondContact OG-CA 3.26Å
203C96.9Very high97.4Very high2 Ų235.2 Ų35.21%0.01419%0.186CC..PPolyproline II helixtrans-63.7168.1165.968.80000111.9G205 L206 S207 M213 T244 E245C203-G205 VanDerWaalsContact C-N 3.26Å; C203-G205 PolarHBondContact O-N 2.68Å; C203-L206 PolarHBondContact O-N 2.79Å; C203-L206 VanDerWaalsContact O-N 3.14Å; C203-S207 PolarHBondContact O-N 3.38Å; C203-S207 VanDerWaalsContact O-N 3.13Å; C203-M213 HydrophobicContact CB-SD 3.96Å; C203-M213 PolarHBondContact N-SD 3.45Å; C203-T244 WeakPolarHBondContact CB-O 3.33Å; C203-T244 PolarHBondContact SG-O 2.72Å; C203-T244 VanDerWaalsContact SG-O 3.37Å; C203-E245 VanDerWaalsContact CB-CD 3.49Å; C203-E245 HydrophobicContact CB-CG 4.43Å; C203-E245 WeakPolarHBondContact CB-OE1 3.39Å; C203-E245 WeakPolarHBondContact CB-OE2 3.44Å
204K95.9Very high97.4Very high174 Ų17432 Ų3276%0.75717%0.174SC*.G310 helixtrans-62.8-35.9-177.1-171.2-178.5178.1-175.10111.7L206 S207 E245K204-L206 PolarHBondContact O-N 2.92Å; K204-S207 PolarHBondContact O-OG 2.9Å; K204-S207 VanDerWaalsContact O-OG 3.09Å; K204-E245 PolarHBondContact N-OE1 3.19Å; K204-E245 VanDerWaalsContact N-OE1 3.11Å
205G93.9Very high97.4Very high42 Ų4232 Ų3243%0.43317%0.174SC..G310 helixtrans-63.5-25.1177.800000114.5C203 F249C203-G205 VanDerWaalsContact C-N 3.26Å; C203-G205 PolarHBondContact O-N 2.68Å; G205-F249 VanDerWaalsContact O-CE1 3.25Å; G205-F249 WeakPolarHBondContact O-CE1 3.43Å
206L96.1Very high97.4Very high4 Ų432.3 Ų32.32%0.02118%0.176CC..G310 helixtrans-108.6-5.7-176.4-66.8179.6000114F125 I142 C203 K204 D208 I209 H210 M213 I247 F249F125-L206 HydrophobicContact CZ-CD1 4.45Å; I142-L206 HydrophobicContact CD1-CD2 4.02Å; I142-L206 HydrophobicContact CG1-CD2 4.27Å; I142-L206 HydrophobicContact CG2-CD1 4.12Å; I142-L206 HydrophobicContact CG2-CD2 4.03Å; C203-L206 PolarHBondContact O-N 2.79Å; C203-L206 VanDerWaalsContact O-N 3.14Å; K204-L206 PolarHBondContact O-N 2.92Å; L206-D208 PolarHBondContact O-N 2.79Å; L206-I209 HydrophobicContact CD2-CD1 4.01Å; L206-I209 PolarHBondContact O-N 3.22Å; L206-H210 PolarHBondContact O-N 3.42Å; L206-M213 HydrophobicContact CD1-CB 4.25Å; L206-M213 HydrophobicContact CD1-CE 3.96Å; L206-M213 HydrophobicContact CD1-SD 4.24Å; L206-I247 HydrophobicContact CD1-CG1 4.44Å; L206-I247 HydrophobicContact CD1-CG2 3.87Å; L206-I247 HydrophobicContact CD2-CG2 4.43Å; L206-I247 HydrophobicContact CG-CG2 3.98Å; L206-F249 HydrophobicContact CD2-CD1 3.46Å; L206-F249 VanDerWaalsContact CD2-CD1 3.46Å; L206-F249 HydrophobicContact CD2-CE1 3.77Å; L206-F249 HydrophobicContact CD2-CG 4.3Å
207S95.3Very high97.4Very high56 Ų5632.4 Ų32.439%0.39218%0.176SC..THydrogen-bonded Turntrans-61-31.5-172.659.20000113.5C203 K204 I209C203-S207 PolarHBondContact O-N 3.38Å; C203-S207 VanDerWaalsContact O-N 3.13Å; K204-S207 PolarHBondContact O-OG 2.9Å; K204-S207 VanDerWaalsContact O-OG 3.09Å; S207-I209 VanDerWaalsContact C-N 3.32Å
208D95.4Very high97.4Very high132 Ų13235.3 Ų35.371%0.70619%0.192SC*.THydrogen-bonded Turntrans-75.4-22.6178.6-67.1-14.4000112.6Q129 L206Q129-D208 WeakPolarHBondContact CG-O 3.23Å; Q129-D208 PolarHBondContact NE2-O 3.17Å; L206-D208 PolarHBondContact O-N 2.79Å
209I96.4Very high97.3Very high11 Ų1136.4 Ų36.46%0.05620%0.203CC..THydrogen-bonded Turntrans-83.6-55.1175-63.8172.6000109E127 Q129 Y140 L206 S207 F249E127-I209 HydrophobicContact CB-CG2 4.08Å; E127-I209 HydrophobicContact CG-CG2 3.91Å; Q129-I209 WeakPolarHBondContact CA-O 3.47Å; Q129-I209 HydrophobicContact CB-CG2 4.29Å; Y140-I209 HydrophobicContact CD1-CD1 4Å; Y140-I209 HydrophobicContact CD2-CD1 4.09Å; Y140-I209 HydrophobicContact CD2-CG1 4.12Å; Y140-I209 HydrophobicContact CD2-CG2 4.14Å; Y140-I209 HydrophobicContact CE1-CD1 4.39Å; Y140-I209 HydrophobicContact CE2-CD1 4.47Å; Y140-I209 HydrophobicContact CE2-CG1 4.2Å; Y140-I209 HydrophobicContact CG-CD1 3.83Å; Y140-I209 HydrophobicContact CG-CG1 4.37Å; L206-I209 HydrophobicContact CD2-CD1 4.01Å; L206-I209 PolarHBondContact O-N 3.22Å; S207-I209 VanDerWaalsContact C-N 3.32Å; I209-F249 HydrophobicContact CD1-CD1 4.12Å; I209-F249 HydrophobicContact CD1-CD2 3.67Å; I209-F249 HydrophobicContact CD1-CE1 4.11Å; I209-F249 HydrophobicContact CD1-CE2 3.66Å; I209-F249 HydrophobicContact CD1-CG 3.9Å; I209-F249 HydrophobicContact CD1-CZ 3.88Å
210H96.9Very high97.3Very high30 Ų3040.8 Ų40.814%0.13922%0.223CC..  trans-161.1140-178.6-168.5-79.6000111.9M1 E127 S202 L206 R212M1-H210 PolarHBondContact N-CE1 3.02Å; M1-H210 PolarHBondContact N-NE2 2.84Å; E127-H210 HydrophobicContact CG-CB 3.42Å; E127-H210 VanDerWaalsContact CG-CB 3.42Å; E127-H210 IonicContact OE1-CD2 3.44Å; E127-H210 IonicContact OE2-CD2 3.06Å; E127-H210 PolarHBondContact OE2-CD2 2.75Å; E127-H210 IonicContact OE2-CG 3.38Å; E127-H210 IonicContact OE2-ND1 2.73Å; E127-H210 IonicContact OE2-NE2 3.28Å; S202-H210 WeakPolarHBondContact CB-O 3.32Å; S202-H210 PolarHBondContact OG-O 3.11Å; S202-H210 VanDerWaalsContact OG-O 3.12Å; L206-H210 PolarHBondContact O-N 3.42Å; H210-R212 PolarHBondContact ND1-N 2.84Å; H210-R212 PolarHBondContact ND1-O 2.99Å; H210-R212 PolarHBondContact O-N 3Å
211H97.1Very high97.3Very high120 Ų12046.9 Ų46.956%0.55625%0.251SS*.SBendtrans-65.93.1-179.670.7-71.7000116.8S202S202-H211 PolarHBondContact N-O 2.69Å; S202-H211 VanDerWaalsContact OG-C 3.31Å; S202-H211 WeakPolarHBondContact OG-CA 3.26Å
212R97.7Very high97.3Very high6 Ų644.8 Ų44.82%0.02324%0.242CC..EExtended strand (participates in β ladder)trans-145.2145.9-175.7-62-69.4-73.2176.61.6109.3M1 T199 V200 D201 H210M1-R212 HydrophobicContact CG-CB 4.35Å; T199-R212 PolarHBondContact O-NH2 2.84Å; T199-R212 PolarHBondContact OG1-NH2 2.9Å; V200-R212 WeakPolarHBondContact O-CA 3.26Å; V200-R212 WeakPolarHBondContact O-CD 3.39Å; V200-R212 PolarHBondContact O-NE 3.08Å; D201-R212 IonicContact OD1-CZ 3.58Å; D201-R212 IonicContact OD1-NH1 3.13Å; D201-R212 PolarHBondContact OD1-NH1 2.95Å; H210-R212 PolarHBondContact ND1-N 2.84Å; H210-R212 PolarHBondContact ND1-O 2.99Å; H210-R212 PolarHBondContact O-N 3Å
213M98.4Very high97.4Very high1 Ų143.6 Ų43.61%0.00523%0.234CC..EExtended strand (participates in β ladder)trans-137.3163.117566.5-174.8-68.300110.7T199 V200 C203 L206 I216 T244T199-M213 CarbonylContact C-O 3.58Å; T199-M213 VanDerWaalsContact CA-O 3.26Å; T199-M213 WeakPolarHBondContact CA-O 3.44Å; T199-M213 WeakPolarHBondContact CB-O 3.45Å; V200-M213 HydrophobicContact CG2-CG 3.68Å; V200-M213 PolarHBondContact N-O 3.27Å; V200-M213 PolarHBondContact O-N 2.96Å; C203-M213 HydrophobicContact CB-SD 3.96Å; C203-M213 PolarHBondContact N-SD 3.45Å; L206-M213 HydrophobicContact CD1-CB 4.25Å; L206-M213 HydrophobicContact CD1-CE 3.96Å; L206-M213 HydrophobicContact CD1-SD 4.24Å; M213-I216 HydrophobicContact CE-CD1 3.7Å; M213-T244 HydrophobicContact CE-CG2 4.06Å
214P98.8Very high97.5Very high0 Ų045.4 Ų45.40%025%0.247CC..EExtended strand (participates in β ladder)trans-57.8149.2166.9-12.523000111C2 F125 M176 I197 I198 I216C2-P214 HydrophobicContact CB-CG 3.94Å; F125-P214 HydrophobicContact CD1-CG 3.96Å; F125-P214 HydrophobicContact CD2-CG 4.28Å; F125-P214 HydrophobicContact CE1-CG 3.87Å; F125-P214 HydrophobicContact CE2-CG 4.19Å; F125-P214 HydrophobicContact CG-CG 4.15Å; F125-P214 VanDerWaalsContact CZ-CD 3.47Å; F125-P214 HydrophobicContact CZ-CG 3.99Å; M176-P214 HydrophobicContact CB-CB 4.28Å; M176-P214 HydrophobicContact CG-CB 3.75Å; M176-P214 HydrophobicContact CG-CG 4.32Å; M176-P214 HydrophobicContact SD-CB 3.69Å; M176-P214 HydrophobicContact SD-CG 3.72Å; I197-P214 HydrophobicContact CG2-CB 3.96Å; I198-P214 CarbonylContact O-C 3.59Å; I198-P214 WeakPolarHBondContact O-CA 3.16Å; P214-I216 HydrophobicContact CB-CG1 4.28Å; P214-I216 PolarHBondContact O-N 2.92Å
215A98.8Very high97.6Very high1 Ų141.2 Ų41.21%0.00823%0.229CC..  trans-72.8107.7163.900000108.2M176 A177 I198 V200 I241M176-A215 CarbonylContact C-O 3.56Å; M176-A215 WeakPolarHBondContact CA-O 3.48Å; A177-A215 HydrophobicContact CB-CB 4.1Å; A177-A215 PolarHBondContact N-O 3.38Å; I198-A215 HydrophobicContact CB-CB 4.04Å; I198-A215 HydrophobicContact CG2-CB 4Å; I198-A215 PolarHBondContact O-N 3.06Å; V200-A215 HydrophobicContact CG1-CB 4.08Å; A215-I241 HydrophobicContact CB-CD1 4.1Å; A215-I241 HydrophobicContact CB-CG2 3.9Å
216I98.8Very high97.9Very high6 Ų639.2 Ų39.23%0.03121%0.208CC..BIsolated β-bridgetrans-97.9129.6-175.4-65.9165000108.8F144 L174 T175 M176 M213 P214 T244 I247F144-I216 HydrophobicContact CE1-CG2 3.49Å; F144-I216 VanDerWaalsContact CE1-CG2 3.49Å; F144-I216 HydrophobicContact CE2-CG2 4.24Å; F144-I216 HydrophobicContact CZ-CG2 3.24Å; L174-I216 HydrophobicContact CD1-CD1 3.93Å; L174-I216 HydrophobicContact CD1-CG1 4.19Å; L174-I216 HydrophobicContact CD1-CG2 4.09Å; T175-I216 WeakPolarHBondContact O-CA 3.47Å; M176-I216 HydrophobicContact CG-CG1 4.45Å; M213-I216 HydrophobicContact CE-CD1 3.7Å; P214-I216 HydrophobicContact CB-CG1 4.28Å; P214-I216 PolarHBondContact O-N 2.92Å; I216-T244 HydrophobicContact CB-CG2 3.78Å; I216-T244 HydrophobicContact CD1-CG2 4Å; I216-T244 HydrophobicContact CG1-CG2 4.47Å; I216-T244 HydrophobicContact CG2-CG2 4.04Å; I216-I247 HydrophobicContact CD1-CD1 3.84Å
217L98.9Very high98Very high2 Ų239.2 Ų39.21%0.0121%0.208CC..  trans-95.593.7177.4-62.5168.6000108.7V119 T175 A177 G219 A222 V223 W226 L240V119-L217 HydrophobicContact CG2-CD1 3.61Å; T175-L217 PolarHBondContact O-N 2.86Å; T175-L217 PolarHBondContact OG1-O 2.79Å; A177-L217 HydrophobicContact CB-CD1 3.89Å; A177-L217 HydrophobicContact CB-CD2 4.28Å; A177-L217 HydrophobicContact CB-CG 3.99Å; L217-G219 PolarHBondContact O-N 3.16Å; L217-A222 HydrophobicContact CB-CB 4.13Å; L217-A222 HydrophobicContact CD2-CB 4.29Å; L217-V223 HydrophobicContact CB-CG2 4.01Å; L217-W226 HydrophobicContact CD1-CB 3.58Å; L217-W226 HydrophobicContact CD1-CD2 4.3Å; L217-W226 HydrophobicContact CD1-CG 3.51Å; L217-W226 HydrophobicContact CD2-CB 4.21Å; L217-W226 HydrophobicContact CD2-CG 4.41Å; L217-L240 HydrophobicContact CD2-CB 3.99Å
218D98.4Very high98.2Very high61 Ų6137.3 Ų37.333%0.32619%0.194SC..  trans-80.7104.4-175.5-169.95.4000111.5F144 R172 N246F144-D218 HydrophobicContact CE1-CB 4.28Å; F144-D218 HydrophobicContact CZ-CB 4.43Å; R172-D218 IonicContact CZ-OD1 3.33Å; R172-D218 IonicContact NH1-OD1 3.93Å; R172-D218 PolarHBondContact NH1-OD1 2.81Å; R172-D218 VanDerWaalsContact NH1-OD1 3.13Å; R172-D218 IonicContact NH2-OD1 3.68Å; R172-D218 PolarHBondContact NH2-OD1 2.76Å; D218-N246 PolarHBondContact OD1-ND2 2.96Å; D218-N246 VanDerWaalsContact OD2-CB 3.25Å; D218-N246 WeakPolarHBondContact OD2-CB 3.44Å; D218-N246 PolarHBondContact OD2-ND2 3.43Å
219G97.8Very high98.3Very high23 Ų2333.5 Ų33.524%0.23717%0.171CC..SBendtrans96.7164.8174.400000115.1L217 E221 A222 V223L217-G219 PolarHBondContact O-N 3.16Å; G219-E221 VanDerWaalsContact C-N 3.31Å; G219-E221 PolarHBondContact O-N 2.98Å; G219-A222 PolarHBondContact O-N 3.13Å; G219-V223 WeakPolarHBondContact O-CG2 3.47Å; G219-V223 PolarHBondContact O-N 2.74Å; G219-V223 VanDerWaalsContact O-N 3.12Å
220E98.2Very high98.4Very high92 Ų9234.9 Ų34.943%0.4319%0.188SC..Hα-helixtrans-64.6-30.9-171.7-73.7-57.1117.400113.8R68 S224R68-E220 IonicContact CZ-OE2 3.72Å; R68-E220 IonicContact NH1-OE1 3.73Å; R68-E220 IonicContact NH1-OE2 3.41Å; R68-E220 PolarHBondContact NH1-OE2 2.98Å; R68-E220 IonicContact NH2-OE2 3.49Å; R68-E220 PolarHBondContact NH2-OE2 3.36Å; E220-S224 WeakPolarHBondContact O-CB 3.4Å; E220-S224 PolarHBondContact O-N 2.76Å; E220-S224 PolarHBondContact O-OG 2.69Å
221E98.4Very high98.5Very high134 Ų13439.6 Ų39.663%0.62621%0.21SC*.Hα-helixtrans-65.7-47.6177.8-172.2-173.1166.100111.4G219 S224 K225G219-E221 VanDerWaalsContact C-N 3.31Å; G219-E221 PolarHBondContact O-N 2.98Å; E221-S224 PolarHBondContact O-N 3.12Å; E221-K225 HydrophobicContact CG-CD 4.23Å; E221-K225 WeakPolarHBondContact O-CB 3.2Å; E221-K225 WeakPolarHBondContact O-CG 3.28Å; E221-K225 PolarHBondContact O-N 3.22Å; E221-K225 WeakPolarHBondContact OE1-CE 3.48Å; E221-K225 IonicContact OE1-NZ 2.74Å; E221-K225 PolarHBondContact OE1-NZ 3.47Å
222A98.8Very high98.5Very high18 Ų1835 Ų3515%0.14919%0.19CC..Hα-helixtrans-65.2-43.2178.800000111.1L217 G219 W226L217-A222 HydrophobicContact CB-CB 4.13Å; L217-A222 HydrophobicContact CD2-CB 4.29Å; G219-A222 PolarHBondContact O-N 3.13Å; A222-W226 VanDerWaalsContact O-CB 3.28Å; A222-W226 WeakPolarHBondContact O-CB 3.35Å; A222-W226 PolarHBondContact O-N 3.25Å
223V98.9Very high98.6Very high1 Ų137.5 Ų37.51%0.00621%0.209CC..Hα-helixtrans-60.1-49.5174.7168.50000110.9V119 T175 L217 G219 W226 L227V119-V223 HydrophobicContact CG2-CG1 4.19Å; T175-V223 HydrophobicContact CG2-CG2 4.05Å; L217-V223 HydrophobicContact CB-CG2 4.01Å; G219-V223 WeakPolarHBondContact O-CG2 3.47Å; G219-V223 PolarHBondContact O-N 2.74Å; G219-V223 VanDerWaalsContact O-N 3.12Å; V223-W226 PolarHBondContact O-N 2.96Å; V223-L227 HydrophobicContact CG1-CD1 3.78Å; V223-L227 HydrophobicContact CG1-CG 4.41Å; V223-L227 WeakPolarHBondContact O-CB 3.1Å; V223-L227 VanDerWaalsContact O-CG 3.29Å; V223-L227 WeakPolarHBondContact O-CG 3.43Å; V223-L227 PolarHBondContact O-N 3.49Å
224S98.8Very high98.6Very high40 Ų4039 Ų3928%0.2822%0.218SC..Hα-helixtrans-62.6-47.8-178.2-58.60000111.8R68 E220 E221 W226 L227 D228R68-S224 PolarHBondContact NH2-OG 3.02Å; E220-S224 WeakPolarHBondContact O-CB 3.4Å; E220-S224 PolarHBondContact O-N 2.76Å; E220-S224 PolarHBondContact O-OG 2.69Å; E221-S224 PolarHBondContact O-N 3.12Å; S224-W226 VanDerWaalsContact C-N 3.3Å; S224-W226 PolarHBondContact O-N 2.82Å; S224-L227 PolarHBondContact O-N 2.97Å; S224-D228 VanDerWaalsContact O-CB 3.28Å; S224-D228 WeakPolarHBondContact O-CB 3.41Å; S224-D228 PolarHBondContact O-N 3.33Å
225K98.8Very high98.5Very high85 Ų8540.9 Ų40.937%0.3723%0.227SC..Hα-helixtrans-61.9-38.8177.5-74.3176.1172.3171.30112.2R117 E221 V232 L240R117-K225 PolarHBondContact NH2-O 2.69Å; E221-K225 HydrophobicContact CG-CD 4.23Å; E221-K225 WeakPolarHBondContact O-CB 3.2Å; E221-K225 WeakPolarHBondContact O-CG 3.28Å; E221-K225 PolarHBondContact O-N 3.22Å; E221-K225 WeakPolarHBondContact OE1-CE 3.48Å; E221-K225 IonicContact OE1-NZ 2.74Å; E221-K225 PolarHBondContact OE1-NZ 3.47Å; K225-V232 HydrophobicContact CB-CG2 4.21Å; K225-V232 HydrophobicContact CG-CG2 4.3Å; K225-V232 WeakPolarHBondContact O-CB 3.38Å; K225-L240 HydrophobicContact CB-CD1 3.7Å; K225-L240 HydrophobicContact CD-CD2 4.47Å
226W98.9Very high98.5Very high0 Ų044.9 Ų44.90%025%0.245CC..Hα-helixtrans-67.6-38.2176.7-174.9-103.3000112.3L112 R117 C118 A177 G178 I198 L217 A222 V223 S224 A237 L240 I241L112-W226 HydrophobicContact CD1-CH2 4.37Å; R117-W226 HydrophobicContact CB-CD2 4.37Å; R117-W226 HydrophobicContact CB-CZ2 4.13Å; R117-W226 WeakPolarHBondContact CB-O 3.2Å; R117-W226 HydrophobicContact CG-CH2 4.41Å; R117-W226 HydrophobicContact CG-CZ2 4.05Å; R117-W226 PolarHBondContact NE-O 3.38Å; R117-W226 PolarHBondContact NH2-O 3.18Å; C118-W226 PolarHBondContact O-NE1 2.97Å; A177-W226 HydrophobicContact CB-CD2 4.25Å; A177-W226 HydrophobicContact CB-CZ2 4.01Å; G178-W226 PolarHBondContact O-NE1 3.23Å; I198-W226 HydrophobicContact CD1-CH2 3.49Å; I198-W226 VanDerWaalsContact CD1-CH2 3.49Å; I198-W226 HydrophobicContact CD1-CZ2 3.52Å; L217-W226 HydrophobicContact CD1-CB 3.58Å; L217-W226 HydrophobicContact CD1-CD2 4.3Å; L217-W226 HydrophobicContact CD1-CG 3.51Å; L217-W226 HydrophobicContact CD2-CB 4.21Å; L217-W226 HydrophobicContact CD2-CG 4.41Å; A222-W226 VanDerWaalsContact O-CB 3.28Å; A222-W226 WeakPolarHBondContact O-CB 3.35Å; A222-W226 PolarHBondContact O-N 3.25Å; V223-W226 PolarHBondContact O-N 2.96Å; S224-W226 VanDerWaalsContact C-N 3.3Å; S224-W226 PolarHBondContact O-N 2.82Å; W226-A237 HydrophobicContact CE3-CB 3.86Å; W226-A237 HydrophobicContact CZ3-CB 3.89Å; W226-A237 WeakPolarHBondContact CZ3-O 3.25Å; W226-L240 HydrophobicContact CB-CD1 4.17Å; W226-I241 HydrophobicContact CE3-CD1 3.96Å; W226-I241 HydrophobicContact CE3-CG1 4.47Å; W226-I241 HydrophobicContact CH2-CD1 3.83Å; W226-I241 HydrophobicContact CH2-CG1 4.12Å; W226-I241 HydrophobicContact CZ2-CD1 4.42Å; W226-I241 HydrophobicContact CZ3-CD1 3.56Å; W226-I241 HydrophobicContact CZ3-CG1 3.74Å
227L98.9Very high98.5Very high4 Ų444.6 Ų44.62%0.02124%0.244CC..Hα-helixtrans-76.9-35.9-179.9-68.8177.9000113.2L53 S55 R68 V119 V223 S224 F229L53-L227 HydrophobicContact CB-CD1 3.85Å; L53-L227 HydrophobicContact CB-CD2 4.25Å; L53-L227 HydrophobicContact CD1-CD1 4.42Å; L53-L227 VanDerWaalsContact O-CD2 3.3Å; L53-L227 WeakPolarHBondContact O-CD2 3.42Å; S55-L227 WeakPolarHBondContact CB-O 3.38Å; R68-L227 HydrophobicContact CG-CD1 3.95Å; V119-L227 HydrophobicContact CB-CD2 4.38Å; V119-L227 HydrophobicContact CG2-CD1 4.3Å; V119-L227 HydrophobicContact CG2-CD2 3.77Å; V119-L227 HydrophobicContact CG2-CG 3.89Å; V223-L227 HydrophobicContact CG1-CD1 3.78Å; V223-L227 HydrophobicContact CG1-CG 4.41Å; V223-L227 WeakPolarHBondContact O-CB 3.1Å; V223-L227 VanDerWaalsContact O-CG 3.29Å; V223-L227 WeakPolarHBondContact O-CG 3.43Å; V223-L227 PolarHBondContact O-N 3.49Å; S224-L227 PolarHBondContact O-N 2.97Å; L227-F229 PolarHBondContact O-N 3.32Å
228D98.6Very high98.5Very high16 Ų1644.6 Ų44.69%0.08624%0.244CC..  trans-79.378.1-172-164.4-20.3000112.1R23 S65 R117 S224 G230 E231 V232R23-D228 IonicContact CZ-OD2 2.95Å; R23-D228 IonicContact NH2-OD1 3.28Å; R23-D228 IonicContact NH2-OD2 3.15Å; R23-D228 PolarHBondContact NH2-OD2 3.08Å; S65-D228 VanDerWaalsContact CB-OD1 3.24Å; S65-D228 WeakPolarHBondContact CB-OD1 3.18Å; S65-D228 PolarHBondContact OG-OD1 2.91Å; R117-D228 VanDerWaalsContact NH2-C 3.32Å; R117-D228 PolarHBondContact NH2-O 3.13Å; R117-D228 VanDerWaalsContact NH2-O 3.15Å; S224-D228 VanDerWaalsContact O-CB 3.28Å; S224-D228 WeakPolarHBondContact O-CB 3.41Å; S224-D228 PolarHBondContact O-N 3.33Å; D228-G230 PolarHBondContact O-N 3.03Å; D228-G230 PolarHBondContact OD1-N 3.11Å; D228-E231 PolarHBondContact OD1-N 3.27Å; D228-E231 VanDerWaalsContact OD1-N 3.11Å; D228-V232 HydrophobicContact CB-CG2 4.48Å; D228-V232 WeakPolarHBondContact O-CA 3.24Å; D228-V232 VanDerWaalsContact O-CB 3.24Å; D228-V232 WeakPolarHBondContact O-CB 3.36Å; D228-V232 PolarHBondContact O-N 3.46Å
229F98.6Very high98.5Very high52 Ų5246.1 Ų46.123%0.22825%0.248CC..THydrogen-bonded Turntrans-73-11.917780.3-86000114L57 H58 R117 L227L57-F229 HydrophobicContact CB-CE1 3.81Å; L57-F229 HydrophobicContact CB-CZ 3.89Å; L57-F229 HydrophobicContact CD2-CE1 4.03Å; L57-F229 HydrophobicContact CD2-CE2 3.96Å; L57-F229 HydrophobicContact CD2-CZ 3.53Å; L57-F229 HydrophobicContact CG-CE1 4.06Å; L57-F229 HydrophobicContact CG-CE2 4.44Å; L57-F229 HydrophobicContact CG-CZ 3.6Å; H58-F229 AromaticContact CD2-CE1 3.79Å; H58-F229 AromaticContact CE1-CD1 3.5Å; H58-F229 AromaticContact CE1-CE1 3.22Å; H58-F229 WeakPolarHBondContact CE1-CE1 3.11Å; H58-F229 AromaticContact CE1-CZ 3.63Å; H58-F229 AromaticContact CG-CE1 3.85Å; H58-F229 AromaticContact ND1-CE1 3.51Å; H58-F229 AromaticContact ND1-CZ 3.69Å; H58-F229 AromaticContact NE2-CD1 3.47Å; H58-F229 WeakPolarHBondContact NE2-CD1 3.41Å; H58-F229 AromaticContact NE2-CE1 3.44Å; H58-F229 WeakPolarHBondContact NE2-CE1 3.31Å; R117-F229 VanDerWaalsContact NH2-CA 3.25Å; L227-F229 PolarHBondContact O-N 3.32Å
230G97.9Very high98.5Very high41 Ų4146.6 Ų46.642%0.42325%0.245SC..THydrogen-bonded Turntrans-71.4-40174.700000111.8D228D228-G230 PolarHBondContact O-N 3.03Å; D228-G230 PolarHBondContact OD1-N 3.11Å
231E98.3Very high98.6Very high128 Ų12842.7 Ų42.760%0.59823%0.227SC*.THydrogen-bonded Turntrans-106-28.1-177.6-54.3-59.8154.300113.6R23 D228R23-E231 IonicContact CZ-OE1 3.85Å; R23-E231 VanDerWaalsContact NH1-CD 3.33Å; R23-E231 IonicContact NH1-OE1 2.89Å; R23-E231 PolarHBondContact NH1-OE1 3.26Å; R23-E231 IonicContact NH2-OE1 2.75Å; D228-E231 PolarHBondContact OD1-N 3.27Å; D228-E231 VanDerWaalsContact OD1-N 3.11Å
232V98.7Very high98.5Very high23 Ų2341.6 Ų41.614%0.13922%0.221CC..SBendtrans-105.9111.2-174.6-173.40000110.6R117 K225 D228 E236 A237R117-V232 PolarHBondContact NH1-O 3.41Å; R117-V232 PolarHBondContact NH2-O 3.25Å; K225-V232 HydrophobicContact CB-CG2 4.21Å; K225-V232 HydrophobicContact CG-CG2 4.3Å; K225-V232 WeakPolarHBondContact O-CB 3.38Å; D228-V232 HydrophobicContact CB-CG2 4.48Å; D228-V232 WeakPolarHBondContact O-CA 3.24Å; D228-V232 VanDerWaalsContact O-CB 3.24Å; D228-V232 WeakPolarHBondContact O-CB 3.36Å; D228-V232 PolarHBondContact O-N 3.46Å; V232-E236 HydrophobicContact CG1-CB 3.75Å; V232-A237 HydrophobicContact CG1-CB 4.17Å
233S98.6Very high98.5Very high60 Ų6043.1 Ų43.142%0.4223%0.231SC..  trans-59.8158176.180.20000111.9Q235 E236 A237S233-Q235 PolarHBondContact O-N 3.33Å; S233-Q235 PolarHBondContact OG-N 3.06Å; S233-E236 PolarHBondContact O-N 2.71Å; S233-E236 PolarHBondContact OG-N 2.73Å; S233-A237 WeakPolarHBondContact O-CB 3.5Å; S233-A237 PolarHBondContact O-N 3.11Å
234T98.4Very high98.4Very high32 Ų3244 Ų4420%0.19624%0.236CC..Hα-helixtrans-56.6-37.3175-62.60000112.3M103 L112 A237 L238M103-T234 HydrophobicContact CE-CG2 4.42Å; M103-T234 HydrophobicContact SD-CG2 4.39Å; L112-T234 HydrophobicContact CD1-CG2 4.29Å; L112-T234 HydrophobicContact CD2-CG2 3.63Å; L112-T234 HydrophobicContact CG-CG2 3.62Å; L112-T234 PolarHBondContact O-OG1 3.16Å; T234-A237 PolarHBondContact O-N 2.86Å; T234-L238 HydrophobicContact CG2-CD1 3.99Å; T234-L238 HydrophobicContact CG2-CG 4.32Å; T234-L238 WeakPolarHBondContact O-CB 3.46Å; T234-L238 VanDerWaalsContact O-CG 3.27Å; T234-L238 WeakPolarHBondContact O-CG 3.47Å; T234-L238 PolarHBondContact O-N 2.96Å
235Q97.7Very high98.4Very high40 Ų4047.8 Ų47.819%0.18725%0.249CC..Hα-helixtrans-63.9-47.4179.8-166.2-170.717.500111.4S233 L238 W337 L338S233-Q235 PolarHBondContact O-N 3.33Å; S233-Q235 PolarHBondContact OG-N 3.06Å; Q235-L238 PolarHBondContact O-N 2.73Å; Q235-W337 HydrophobicContact CB-CH2 4.14Å; Q235-W337 HydrophobicContact CB-CZ3 4.22Å; Q235-W337 HydrophobicContact CG-CH2 4.15Å; Q235-W337 HydrophobicContact CG-CZ3 3.89Å; Q235-L338 HydrophobicContact CG-CD2 3.53Å; Q235-L338 PolarHBondContact NE2-O 3.11Å
236E98.5Very high98.3Very high84 Ų8446.4 Ų46.439%0.39325%0.246SC..Hα-helixtrans-66.8-41.2177.2-67.3-50.8120.700111.7V232 S233 L238 K239V232-E236 HydrophobicContact CG1-CB 3.75Å; S233-E236 PolarHBondContact O-N 2.71Å; S233-E236 PolarHBondContact OG-N 2.73Å; E236-L238 VanDerWaalsContact C-N 3.32Å; E236-L238 PolarHBondContact O-N 3.04Å; E236-K239 WeakPolarHBondContact O-CB 3.17Å; E236-K239 PolarHBondContact O-N 3.24Å; E236-K239 VanDerWaalsContact O-N 3.17Å; E236-K239 VanDerWaalsContact OE1-CE 3.31Å; E236-K239 WeakPolarHBondContact OE1-CE 3.15Å; E236-K239 IonicContact OE1-NZ 2.65Å; E236-K239 PolarHBondContact OE1-NZ 3.44Å; E236-K239 WeakPolarHBondContact OE2-CE 3.37Å; E236-K239 IonicContact OE2-NZ 2.64Å; E236-K239 PolarHBondContact OE2-NZ 3.24Å
237A98.6Very high98.2Very high0 Ų047.3 Ų47.30%025%0.251CS..Hα-helixtrans-61.1-39.8177.800000112.1W226 V232 S233 T234 K239 L240W226-A237 HydrophobicContact CE3-CB 3.86Å; W226-A237 HydrophobicContact CZ3-CB 3.89Å; W226-A237 WeakPolarHBondContact CZ3-O 3.25Å; V232-A237 HydrophobicContact CG1-CB 4.17Å; S233-A237 WeakPolarHBondContact O-CB 3.5Å; S233-A237 PolarHBondContact O-N 3.11Å; T234-A237 PolarHBondContact O-N 2.86Å; A237-K239 PolarHBondContact O-N 3.29Å; A237-L240 VanDerWaalsContact O-CB 3.3Å; A237-L240 WeakPolarHBondContact O-CB 3.26Å; A237-L240 WeakPolarHBondContact O-CG 3.42Å; A237-L240 PolarHBondContact O-N 3.31Å; A237-L240 VanDerWaalsContact O-N 3.12Å
238L98.5Very high98.2Very high2 Ų249.7 Ų49.71%0.0127%0.266CS..Hα-helixtrans-67-20.7179-75.2174.4000113.5I102 M103 L112 T234 Q235 E236 L240 I241 L334 W337I102-L238 HydrophobicContact CD1-CD2 4.28Å; I102-L238 HydrophobicContact CG2-CD2 4.02Å; M103-L238 HydrophobicContact CG-CD1 4.04Å; M103-L238 HydrophobicContact SD-CD1 3.86Å; L112-L238 HydrophobicContact CD2-CD1 4.36Å; L112-L238 HydrophobicContact CD2-CD2 4.21Å; L112-L238 HydrophobicContact CD2-CG 4.5Å; T234-L238 HydrophobicContact CG2-CD1 3.99Å; T234-L238 HydrophobicContact CG2-CG 4.32Å; T234-L238 WeakPolarHBondContact O-CB 3.46Å; T234-L238 VanDerWaalsContact O-CG 3.27Å; T234-L238 WeakPolarHBondContact O-CG 3.47Å; T234-L238 PolarHBondContact O-N 2.96Å; Q235-L238 PolarHBondContact O-N 2.73Å; E236-L238 VanDerWaalsContact C-N 3.32Å; E236-L238 PolarHBondContact O-N 3.04Å; L238-L240 PolarHBondContact O-N 3.06Å; L238-I241 HydrophobicContact CD2-CG1 4.28Å; L238-I241 WeakPolarHBondContact O-CB 3.08Å; L238-I241 PolarHBondContact O-N 2.96Å; L238-I241 VanDerWaalsContact O-N 3.12Å; L238-L334 HydrophobicContact CD1-CD1 4.25Å; L238-W337 HydrophobicContact CD1-CZ3 4.21Å
239K98.5Very high98.1Very high94 Ų9452.4 Ų52.441%0.40928%0.277SS..THydrogen-bonded Turntrans-66.6-20.7173.2-62.4177.5-171.9168.70112.8E236 A237 I241 H242E236-K239 WeakPolarHBondContact O-CB 3.17Å; E236-K239 PolarHBondContact O-N 3.24Å; E236-K239 VanDerWaalsContact O-N 3.17Å; E236-K239 VanDerWaalsContact OE1-CE 3.31Å; E236-K239 WeakPolarHBondContact OE1-CE 3.15Å; E236-K239 IonicContact OE1-NZ 2.65Å; E236-K239 PolarHBondContact OE1-NZ 3.44Å; E236-K239 WeakPolarHBondContact OE2-CE 3.37Å; E236-K239 IonicContact OE2-NZ 2.64Å; E236-K239 PolarHBondContact OE2-NZ 3.24Å; A237-K239 PolarHBondContact O-N 3.29Å; K239-I241 PolarHBondContact O-N 2.9Å; K239-H242 PolarHBondContact O-CD2 3.4Å
240L98.5Very high98.1Very high33 Ų3351.7 Ų51.717%0.17327%0.274CS..THydrogen-bonded Turntrans-77.2-9.6175.8-50.9173.3000112.4L217 K225 W226 A237 L238 H242L217-L240 HydrophobicContact CD2-CB 3.99Å; K225-L240 HydrophobicContact CB-CD1 3.7Å; K225-L240 HydrophobicContact CD-CD2 4.47Å; W226-L240 HydrophobicContact CB-CD1 4.17Å; A237-L240 VanDerWaalsContact O-CB 3.3Å; A237-L240 WeakPolarHBondContact O-CB 3.26Å; A237-L240 WeakPolarHBondContact O-CG 3.42Å; A237-L240 PolarHBondContact O-N 3.31Å; A237-L240 VanDerWaalsContact O-N 3.12Å; L238-L240 PolarHBondContact O-N 3.06Å; L240-H242 PolarHBondContact O-N 3.11Å
241I98.7Very high98.1Very high10 Ų1050.1 Ų50.15%0.05126%0.257CS..  trans-94.186.7-172.4-55-55.6000110A177 I198 V200 A215 W226 L238 K239A177-I241 HydrophobicContact CB-CD1 3.51Å; I198-I241 HydrophobicContact CD1-CD1 4.17Å; I198-I241 HydrophobicContact CG2-CG2 3.66Å; V200-I241 HydrophobicContact CG1-CG2 3.79Å; A215-I241 HydrophobicContact CB-CD1 4.1Å; A215-I241 HydrophobicContact CB-CG2 3.9Å; W226-I241 HydrophobicContact CE3-CD1 3.96Å; W226-I241 HydrophobicContact CE3-CG1 4.47Å; W226-I241 HydrophobicContact CH2-CD1 3.83Å; W226-I241 HydrophobicContact CH2-CG1 4.12Å; W226-I241 HydrophobicContact CZ2-CD1 4.42Å; W226-I241 HydrophobicContact CZ3-CD1 3.56Å; W226-I241 HydrophobicContact CZ3-CG1 3.74Å; L238-I241 HydrophobicContact CD2-CG1 4.28Å; L238-I241 WeakPolarHBondContact O-CB 3.08Å; L238-I241 PolarHBondContact O-N 2.96Å; L238-I241 VanDerWaalsContact O-N 3.12Å; K239-I241 PolarHBondContact O-N 2.9Å
242H98.3Very high98.1Very high111 Ų11144.1 Ų44.151%0.51423%0.229SC..SBendtrans-144.4172.8175.256.580.9000111K239 L240K239-H242 PolarHBondContact O-CD2 3.4Å; L240-H242 PolarHBondContact O-N 3.11Å
243S97.6Very high98Very high50 Ų5044.4 Ų44.435%0.3523%0.232SC..  trans-68.7152.2171.953.40000110.8D201D201-S243 WeakPolarHBondContact O-CB 3.46Å
244T97.3Very high97.9Very high19 Ų1945.6 Ų45.612%0.11724%0.24CC..  trans-123.3144171.3-1770000109.7C203 M213 I216 N246C203-T244 WeakPolarHBondContact CB-O 3.33Å; C203-T244 PolarHBondContact SG-O 2.72Å; C203-T244 VanDerWaalsContact SG-O 3.37Å; M213-T244 HydrophobicContact CE-CG2 4.06Å; I216-T244 HydrophobicContact CB-CG2 3.78Å; I216-T244 HydrophobicContact CD1-CG2 4Å; I216-T244 HydrophobicContact CG1-CG2 4.47Å; I216-T244 HydrophobicContact CG2-CG2 4.04Å; T244-N246 PolarHBondContact OG1-N 3.17Å; T244-N246 VanDerWaalsContact OG1-N 3.16Å
245E97.6Very high97.9Very high119 Ų11945.9 Ų45.956%0.55624%0.242SC*.SBendtrans-90.1-11.1172.4-62.1-67.416500111.7C203 K204 I247C203-E245 VanDerWaalsContact CB-CD 3.49Å; C203-E245 HydrophobicContact CB-CG 4.43Å; C203-E245 WeakPolarHBondContact CB-OE1 3.39Å; C203-E245 WeakPolarHBondContact CB-OE2 3.44Å; K204-E245 PolarHBondContact N-OE1 3.19Å; K204-E245 VanDerWaalsContact N-OE1 3.11Å; E245-I247 PolarHBondContact O-N 3.4Å
246N97.6Very high97.9Very high56 Ų5644 Ų4430%0.29923%0.233SC..  trans-78.766.2-179.9-170.319.6000111.4F144 P145 R172 D218 T244F144-N246 WeakPolarHBondContact CD1-O 3.44Å; P145-N246 WeakPolarHBondContact CD-OD1 3.31Å; P145-N246 WeakPolarHBondContact CG-OD1 3.46Å; R172-N246 PolarHBondContact NH1-ND2 3.15Å; D218-N246 PolarHBondContact OD1-ND2 2.96Å; D218-N246 VanDerWaalsContact OD2-CB 3.25Å; D218-N246 WeakPolarHBondContact OD2-CB 3.44Å; D218-N246 PolarHBondContact OD2-ND2 3.43Å; T244-N246 PolarHBondContact OG1-N 3.17Å; T244-N246 VanDerWaalsContact OG1-N 3.16Å
247I97.1Very high97.9Very high20 Ų2043.5 Ų43.510%0.10323%0.233CC..  trans-144149.1-178.2-159.372.6000109.7I142 Y143 L174 L206 I216 E245I142-I247 HydrophobicContact CG2-CD1 3.95Å; I142-I247 HydrophobicContact CG2-CG1 3.36Å; Y143-I247 WeakPolarHBondContact O-CD1 3.38Å; L174-I247 HydrophobicContact CD1-CD1 3.92Å; L206-I247 HydrophobicContact CD1-CG1 4.44Å; L206-I247 HydrophobicContact CD1-CG2 3.87Å; L206-I247 HydrophobicContact CD2-CG2 4.43Å; L206-I247 HydrophobicContact CG-CG2 3.98Å; I216-I247 HydrophobicContact CD1-CD1 3.84Å; E245-I247 PolarHBondContact O-N 3.4Å
248T97.8Very high97.9Very high53 Ų5347.3 Ų47.333%0.32525%0.254SS..EExtended strand (participates in β ladder)trans-134168171.8-164.40000110.2I142 Y143 P145I142-T248 WeakPolarHBondContact CA-O 3.39Å; Y143-T248 HydrophobicContact CD2-CG2 3.97Å; Y143-T248 HydrophobicContact CE1-CG2 4.3Å; Y143-T248 HydrophobicContact CE2-CG2 3.56Å; Y143-T248 HydrophobicContact CG-CG2 4.47Å; Y143-T248 PolarHBondContact N-O 2.89Å; Y143-T248 PolarHBondContact O-N 3.21Å; Y143-T248 VanDerWaalsContact O-O 3.07Å; P145-T248 HydrophobicContact CG-CG2 4.4Å
249F97.9Very high97.8Very high74 Ų7449.9 Ų49.933%0.32527%0.272SS..EExtended strand (participates in β ladder)trans-158.7160.2-17758.1-94.8000111.9Y140 F141 I142 G205 L206 I209Y140-F249 AromaticContact CD1-CD2 3.7Å; Y140-F249 HydrophobicContact CD1-CD2 3.7Å; Y140-F249 HydrophobicContact CD1-CE2 4.28Å; Y140-F249 HydrophobicContact CE1-CD2 4.07Å; Y140-F249 HydrophobicContact CE1-CE2 4.23Å; F141-F249 WeakPolarHBondContact O-CA 3.33Å; F141-F249 VanDerWaalsContact O-CB 3.3Å; F141-F249 WeakPolarHBondContact O-CB 3.48Å; I142-F249 HydrophobicContact CB-CB 4.25Å; I142-F249 HydrophobicContact CG1-CB 3.73Å; I142-F249 HydrophobicContact CG2-CB 4.42Å; G205-F249 VanDerWaalsContact O-CE1 3.25Å; G205-F249 WeakPolarHBondContact O-CE1 3.43Å; L206-F249 HydrophobicContact CD2-CD1 3.46Å; L206-F249 VanDerWaalsContact CD2-CD1 3.46Å; L206-F249 HydrophobicContact CD2-CE1 3.77Å; L206-F249 HydrophobicContact CD2-CG 4.3Å; I209-F249 HydrophobicContact CD1-CD1 4.12Å; I209-F249 HydrophobicContact CD1-CD2 3.67Å; I209-F249 HydrophobicContact CD1-CE1 4.11Å; I209-F249 HydrophobicContact CD1-CE2 3.66Å; I209-F249 HydrophobicContact CD1-CG 3.9Å; I209-F249 HydrophobicContact CD1-CZ 3.88Å
250H97.6Very high97.8Very high37 Ų3755.9 Ų55.917%0.17129%0.292CS..EExtended strand (participates in β ladder)trans-141.4156.3167.256.5-104.6000110.3Y140 F141 Y143 L267 P269Y140-H250 WeakPolarHBondContact CA-O 3.5Å; F141-H250 AromaticContact CD1-CE1 3.83Å; F141-H250 AromaticContact CD1-NE2 3.95Å; F141-H250 PolarHBondContact N-O 2.77Å; F141-H250 PolarHBondContact O-N 2.95Å; F141-H250 VanDerWaalsContact O-N 3.13Å; Y143-H250 AromaticContact CE1-CE1 3.47Å; Y143-H250 VanDerWaalsContact CE1-CE1 3.47Å; Y143-H250 WeakPolarHBondContact CE1-CE1 3.5Å; Y143-H250 AromaticContact CE1-ND1 3.35Å; Y143-H250 VanDerWaalsContact CE1-ND1 3.35Å; Y143-H250 WeakPolarHBondContact CE1-ND1 3.31Å; Y143-H250 AromaticContact CZ-CE1 3.84Å; Y143-H250 AromaticContact CZ-ND1 3.59Å; Y143-H250 PolarHBondContact OH-ND1 2.94Å; H250-L267 PolarHBondContact NE2-O 2.72Å; H250-P269 HydrophobicContact CB-CB 4.49Å
251A97.9Very high97.8Very high8 Ų856.9 Ų56.97%0.06630%0.298CS..EExtended strand (participates in β ladder)trans-69.3144174.600000110.1Y140 P269 V270 L272Y140-A251 HydrophobicContact CD1-CB 4.19Å; Y140-A251 HydrophobicContact CE1-CB 3.91Å; A251-P269 WeakPolarHBondContact O-CA 3.49Å; A251-V270 HydrophobicContact CB-CG2 4.11Å; A251-V270 PolarHBondContact O-N 3.29Å; A251-L272 HydrophobicContact CB-CD1 4.24Å; A251-L272 HydrophobicContact CB-CD2 3.59Å; A251-L272 HydrophobicContact CB-CG 3.83Å
252V98.1Very high97.7Very high1 Ų160.2 Ų60.21%0.00632%0.315CS..BIsolated β-bridgetrans-124.7170.1177-59.90000111.3Y126 Q138 P139 F141 V256 V270Y126-V252 HydrophobicContact CD1-CG2 4.36Å; Q138-V252 PolarHBondContact NE2-O 2.67Å; P139-V252 HydrophobicContact CB-CG2 3.72Å; P139-V252 HydrophobicContact CG-CG2 3.93Å; P139-V252 PolarHBondContact O-N 3.14Å; F141-V252 HydrophobicContact CB-CG1 3.64Å; V252-V256 HydrophobicContact CG2-CG1 4.05Å; V252-V270 VanDerWaalsContact C-CG2 3.48Å; V252-V270 WeakPolarHBondContact O-CG2 3.47Å
253S97Very high97.7Very high29 Ų2957.2 Ų57.220%0.20331%0.305CS..  trans-71.5165.4179.378.50000112.5P139 V255 E265P139-S253 WeakPolarHBondContact CG-O 3.45Å; S253-V255 PolarHBondContact O-N 3.26Å; S253-V255 VanDerWaalsContact OG-CB 3.26Å; S253-V255 WeakPolarHBondContact OG-CB 3.18Å; S253-V255 VanDerWaalsContact OG-CG2 3.24Å; S253-V255 WeakPolarHBondContact OG-CG2 3.41Å; S253-V255 PolarHBondContact OG-N 2.79Å; S253-E265 PolarHBondContact OG-O 3.46Å
254S97.1Very high97.7Very high85 Ų8558 Ų5859%0.59431%0.309SS*.G310 helixtrans-70.6-4.5172.959.50000113.8V256 N257S254-V256 PolarHBondContact O-N 3.01Å; S254-N257 WeakPolarHBondContact O-CB 3.36Å; S254-N257 VanDerWaalsContact O-CG 3.28Å; S254-N257 PolarHBondContact O-N 2.85Å
255V98.1Very high97.6Very high38 Ų3862.8 Ų62.823%0.2333%0.33CS..G310 helixtrans-54.5-38.9176.4175.50000110.4S253 N257 N261 E265S253-V255 PolarHBondContact O-N 3.26Å; S253-V255 VanDerWaalsContact OG-CB 3.26Å; S253-V255 WeakPolarHBondContact OG-CB 3.18Å; S253-V255 VanDerWaalsContact OG-CG2 3.24Å; S253-V255 WeakPolarHBondContact OG-CG2 3.41Å; S253-V255 PolarHBondContact OG-N 2.79Å; V255-N257 PolarHBondContact O-N 3.01Å; V255-N261 HydrophobicContact CG1-CB 3.93Å; V255-N261 PolarHBondContact O-ND2 3.12Å; V255-E265 HydrophobicContact CG1-CB 4.43Å
256V98.4Very high97.7Very high0 Ų057.1 Ų57.10%030%0.303CS..G310 helixtrans-64.1-21.4179.372.60000113.5R4 N43 Y126 W128 P139 V252 S254 N258 C266R4-V256 PolarHBondContact NH1-O 3.33Å; N43-V256 PolarHBondContact ND2-O 3.42Å; N43-V256 VanDerWaalsContact ND2-O 3.12Å; Y126-V256 HydrophobicContact CD1-CG2 3.79Å; Y126-V256 HydrophobicContact CD2-CG2 3.92Å; Y126-V256 HydrophobicContact CE1-CB 4.43Å; Y126-V256 HydrophobicContact CE1-CG2 3.71Å; Y126-V256 HydrophobicContact CE2-CG2 3.82Å; Y126-V256 HydrophobicContact CG-CG2 3.88Å; W128-V256 HydrophobicContact CZ2-CG1 4.05Å; P139-V256 HydrophobicContact CB-CG1 3.71Å; P139-V256 HydrophobicContact CG-CG1 4.05Å; V252-V256 HydrophobicContact CG2-CG1 4.05Å; S254-V256 PolarHBondContact O-N 3.01Å; V256-N258 VanDerWaalsContact C-N 3.27Å; V256-N258 PolarHBondContact O-N 2.98Å; V256-C266 HydrophobicContact CB-CB 4.21Å; V256-C266 HydrophobicContact CG2-CB 4.24Å
257N97.9Very high97.6Very high74 Ų7454.5 Ų54.540%0.39629%0.289SS..G310 helixtrans-57.9-41-175.3-68.1-12.2000112.1R4 W128 S254 V255R4-N257 PolarHBondContact NH2-O 3.11Å; W128-N257 PolarHBondContact NE1-OD1 2.79Å; S254-N257 WeakPolarHBondContact O-CB 3.36Å; S254-N257 VanDerWaalsContact O-CG 3.28Å; S254-N257 PolarHBondContact O-N 2.85Å; V255-N257 PolarHBondContact O-N 3.01Å
258N98.1Very high97.6Very high81 Ų8155.1 Ų55.143%0.43330%0.297SS..SBendtrans-84.6114.1174.9-175-8.4000109.9N43 V256 R260 N261N43-N258 PolarHBondContact ND2-O 3.47Å; N43-N258 VanDerWaalsContact ND2-O 3.13Å; V256-N258 VanDerWaalsContact C-N 3.27Å; V256-N258 PolarHBondContact O-N 2.98Å; N258-R260 PolarHBondContact O-N 2.89Å; N258-R260 VanDerWaalsContact O-N 3.09Å; N258-R260 WeakPolarHBondContact OD1-CB 3.42Å; N258-R260 PolarHBondContact OD1-N 2.87Å; N258-R260 VanDerWaalsContact OD1-N 3.12Å; N258-N261 WeakPolarHBondContact O-CB 3.22Å; N258-N261 PolarHBondContact O-N 3.21Å
259S97Very high97.4Very high55 Ų5556 Ų5639%0.38530%0.304SS..THydrogen-bonded Turntrans-63.7-14.7-177.755.90000114.4N261S259-N261 VanDerWaalsContact C-N 3.28Å
260R97.6Very high97.2Very high220 Ų22055 Ų5583%0.8330%0.304SS*.THydrogen-bonded Turntrans-75.7-18.5174.1-62.9-178.7-179.7162.20.2112.8N258 N262N258-R260 PolarHBondContact O-N 2.89Å; N258-R260 VanDerWaalsContact O-N 3.09Å; N258-R260 WeakPolarHBondContact OD1-CB 3.42Å; N258-R260 PolarHBondContact OD1-N 2.87Å; N258-R260 VanDerWaalsContact OD1-N 3.12Å; R260-N262 PolarHBondContact O-N 3.09Å
261N98.4Very high96.9Very high55 Ų5560.7 Ų60.729%0.29434%0.336SS..  trans-76.6111.1177.9-65.6-14000108.8N43 V255 N258 S259 C266N43-N261 WeakPolarHBondContact CB-O 3.28Å; N43-N261 PolarHBondContact ND2-O 3.1Å; V255-N261 HydrophobicContact CG1-CB 3.93Å; V255-N261 PolarHBondContact O-ND2 3.12Å; N258-N261 WeakPolarHBondContact O-CB 3.22Å; N258-N261 PolarHBondContact O-N 3.21Å; S259-N261 VanDerWaalsContact C-N 3.28Å; N261-C266 PolarHBondContact O-SG 2.99Å; N261-C266 VanDerWaalsContact O-SG 3.36Å
262N98.3Very high96.3Very high79 Ų7964.4 Ų64.442%0.42235%0.354SS..  trans-117.976.1176.7-178.720.5000109.2S41 Y42 R260S41-N262 WeakPolarHBondContact CA-OD1 3.26Å; S41-N262 WeakPolarHBondContact CB-OD1 3.4Å; S41-N262 PolarHBondContact OG-OD1 3.39Å; Y42-N262 WeakPolarHBondContact CD2-OD1 3.44Å; Y42-N262 PolarHBondContact N-OD1 3.46Å; R260-N262 PolarHBondContact O-N 3.09Å
263T97.8Very high94.9Very high49 Ų4970.7 Ų70.730%0.30139%0.392SS..SBendtrans-136.9156-176.464.10000110.8Y42 E265 C266Y42-T263 WeakPolarHBondContact CB-O 3.49Å; Y42-T263 VanDerWaalsContact CD2-C 3.49Å; T263-E265 PolarHBondContact O-N 2.91Å; T263-E265 VanDerWaalsContact O-N 3.15Å; T263-C266 WeakPolarHBondContact O-CB 3.19Å; T263-C266 PolarHBondContact O-N 3.03Å; T263-C266 PolarHBondContact O-SG 3.19Å
264P96.8Very high93Very high67 Ų6775.3 Ų75.344%0.43542%0.419SS..G310 helixtrans-56-28.9174.7-2432.6000113.6Y42 C266 L267 A268Y42-P264 HydrophobicContact CE1-CB 4.27Å; Y42-P264 HydrophobicContact CE1-CG 4.46Å; Y42-P264 HydrophobicContact CE2-CG 3.94Å; P264-C266 PolarHBondContact O-N 3.41Å; P264-C266 VanDerWaalsContact O-N 3.1Å; P264-L267 PolarHBondContact O-N 3.29Å; P264-L267 VanDerWaalsContact O-N 3.14Å; P264-A268 PolarHBondContact O-N 3.3Å
265E96.3Very high90.7Very high118 Ų11880.1 Ų80.155%0.55143%0.429SS*.G310 helixtrans-59.8-19.1176.9-62.4178.3177.700114S253 V255 T263 L267S253-E265 PolarHBondContact OG-O 3.46Å; V255-E265 HydrophobicContact CG1-CB 4.43Å; T263-E265 PolarHBondContact O-N 2.91Å; T263-E265 VanDerWaalsContact O-N 3.15Å; E265-L267 PolarHBondContact O-N 2.88Å
266C98.2Very high87.9Confident0 Ų087 Ų870%046%0.456CS..G310 helixtrans-60.9-33.4175.4-70.50000112.6Y126 V256 N261 T263 P264Y126-C266 WeakPolarHBondContact CE1-O 3.22Å; V256-C266 HydrophobicContact CB-CB 4.21Å; V256-C266 HydrophobicContact CG2-CB 4.24Å; N261-C266 PolarHBondContact O-SG 2.99Å; N261-C266 VanDerWaalsContact O-SG 3.36Å; T263-C266 WeakPolarHBondContact O-CB 3.19Å; T263-C266 PolarHBondContact O-N 3.03Å; T263-C266 PolarHBondContact O-SG 3.19Å; P264-C266 PolarHBondContact O-N 3.41Å; P264-C266 VanDerWaalsContact O-N 3.1Å
267L96.9Very high85.1Confident1 Ų195.7 Ų95.71%0.00550%0.497CS..SBendtrans-116.68.7-17958.270.4000113.3Y42 Y126 F141 W164 W168 H250 P264 E265Y42-L267 HydrophobicContact CD1-CD2 3.62Å; Y42-L267 HydrophobicContact CD1-CG 3.93Å; Y42-L267 HydrophobicContact CE1-CD2 4.09Å; Y42-L267 HydrophobicContact CE1-CG 4.38Å; Y126-L267 HydrophobicContact CE1-CB 4.29Å; F141-L267 HydrophobicContact CD1-CB 4.08Å; F141-L267 HydrophobicContact CD2-CB 4.23Å; F141-L267 HydrophobicContact CE1-CB 4.3Å; F141-L267 HydrophobicContact CE1-CD2 4.38Å; F141-L267 HydrophobicContact CE2-CB 4.42Å; F141-L267 HydrophobicContact CE2-CD2 4.46Å; F141-L267 HydrophobicContact CG-CB 4.05Å; F141-L267 HydrophobicContact CZ-CB 4.45Å; F141-L267 HydrophobicContact CZ-CD2 4.11Å; W164-L267 HydrophobicContact CZ2-CD1 3.77Å; W168-L267 HydrophobicContact CH2-CD1 4.47Å; W168-L267 HydrophobicContact CH2-CD2 3.99Å; W168-L267 HydrophobicContact CZ2-CD1 4Å; W168-L267 HydrophobicContact CZ2-CD2 4.21Å; H250-L267 PolarHBondContact NE2-O 2.72Å; P264-L267 PolarHBondContact O-N 3.29Å; P264-L267 VanDerWaalsContact O-N 3.14Å; E265-L267 PolarHBondContact O-N 2.88Å
268A95.4Very high82.4Confident33 Ų33100.3 Ų100.327%0.27352%0.52SS..  trans-68.7129.9174.700000109.8P264P264-A268 PolarHBondContact O-N 3.3Å
269P95.4Very high79.7Confident71 Ų71105.9 Ų105.946%0.46154%0.54SS..BIsolated β-bridgetrans-59142.6175.4-21.530.3000111.7W164 H250 A251W164-P269 HydrophobicContact CH2-CG 4.44Å; H250-P269 HydrophobicContact CB-CB 4.49Å; A251-P269 WeakPolarHBondContact O-CA 3.49Å
270V93.4Very high76.9Confident55 Ų55106.8 Ų106.833%0.33355%0.552SS.*  trans-126.4145.3170.5-57.60000110.7A251 V252A251-V270 HydrophobicContact CB-CG2 4.11Å; A251-V270 PolarHBondContact O-N 3.29Å; V252-V270 VanDerWaalsContact C-CG2 3.48Å; V252-V270 WeakPolarHBondContact O-CG2 3.47Å
271D90.7Very high74.6Confident156 Ų156100.1 Ų100.183%0.83454%0.538SS*.  trans-74.5127.3168.9-71.4-35.2000109.9V273D271-V273 PolarHBondContact O-N 2.81Å
272L84.5Confident72.2Confident86 Ų8699.8 Ų99.845%0.4555%0.548SS..  trans-70.8102.1171.6-64.9179.3000108.2Q138 A251 V274Q138-L272 VanDerWaalsContact CD-CD2 3.46Å; Q138-L272 HydrophobicContact CG-CD2 3.88Å; A251-L272 HydrophobicContact CB-CD1 4.24Å; A251-L272 HydrophobicContact CB-CD2 3.59Å; A251-L272 HydrophobicContact CB-CG 3.83Å; L272-V274 VanDerWaalsContact C-N 3.31Å; L272-V274 PolarHBondContact O-N 3.1Å
273V69.5Low70.1Confident132 Ų13299.9 Ų99.980%0.856%0.555SS**  trans-63.899169.5-176.30000107.2D271 K275D271-V273 PolarHBondContact O-N 2.81Å; V273-K275 PolarHBondContact O-N 2.85Å
274V56.9Low67.9Low126 Ų126100 Ų10076%0.76456%0.558SS**  trans-58.6106.6167.9-1790000105.4L272 K276L272-V274 VanDerWaalsContact C-N 3.31Å; L272-V274 PolarHBondContact O-N 3.1Å; V274-K276 PolarHBondContact O-N 3.33Å
275K50Low65.8Low186 Ų186103.2 Ų103.281%0.80957%0.567SS**  trans-62.291.2165.4-80.3-175.2178.8177.30106.1V273 E277V273-K275 PolarHBondContact O-N 2.85Å; K275-E277 PolarHBondContact O-N 3.44Å
276K37.5Very low63.7Low183 Ų183107.2 Ų107.280%0.79658%0.577SS**  trans-51.2117.9162-141.5175.2-170.91750104.1V274 L278V274-K276 PolarHBondContact O-N 3.33Å; K276-L278 PolarHBondContact O-N 3.1Å
277E39.5Very low61.5Low183 Ų183113.4 Ų113.486%0.85561%0.608SS**  trans-49.6111172.4-74.6-176.5159.600106.7K275 K279K275-E277 PolarHBondContact O-N 3.44Å; E277-K279 PolarHBondContact O-N 3.37Å
278L42.6Very low59.4Low170 Ų170119.2 Ų119.289%0.8964%0.638SS**  trans-64.497.8169-75.1166.4000104.2K276 A280K276-L278 PolarHBondContact O-N 3.1Å; L278-A280 PolarHBondContact O-N 2.79Å
279K40.3Very low57.2Low198 Ų198124.5 Ų124.586%0.86166%0.657SS**  trans-48115.2163.6-77-174.1176.6-1780105.3E277 S281E277-K279 PolarHBondContact O-N 3.37Å; K279-S281 PolarHBondContact O-N 3.23Å
280A38.6Very low55Low75 Ų75130.1 Ų130.162%0.6267%0.669SS**  trans-47.9112.9-178.100000108.4L278L278-A280 PolarHBondContact O-N 2.79Å
281S50.3Low53.1Low79 Ų79133 Ų13355%0.55268%0.682SS**  trans-66.6140.2171.7105.50000107.2K279 S283 S284K279-S281 PolarHBondContact O-N 3.23Å; S281-S283 PolarHBondContact O-N 2.88Å; S281-S283 PolarHBondContact OG-OG 3.14Å; S281-S284 PolarHBondContact O-N 3.13Å; S281-S284 PolarHBondContact O-OG 2.96Å
282G47Very low51.2Low49 Ų49129.6 Ų129.651%0.50568%0.676SS.*THydrogen-bonded Turntrans-56.5-4.1-170.700000116.8
283S53.6Low49.5Very low81 Ų81129.9 Ų129.957%0.56668%0.681SS**Hα-helixtrans-71.8-30.3171.459.70000113.8S281 R286S281-S283 PolarHBondContact O-N 2.88Å; S281-S283 PolarHBondContact OG-OG 3.14Å; S283-R286 PolarHBondContact O-N 3.4Å
284S52.4Low48Very low52 Ų52133 Ų13336%0.36468%0.684SS.*Hα-helixtrans-76.7-23.8-178.258.90000113.6S281 L288S281-S284 PolarHBondContact O-N 3.13Å; S281-S284 PolarHBondContact O-OG 2.96Å; S284-L288 PolarHBondContact O-N 3.31Å
285Q53.2Low46.9Very low134 Ų134132.7 Ų132.763%0.62669%0.688SS**Hα-helixtrans-71.5-35.6172.3-81.8173.5-33.100112.6L288 Q289Q285-L288 PolarHBondContact O-N 3.1Å; Q285-Q289 PolarHBondContact O-N 2.99Å; Q285-Q289 VanDerWaalsContact O-N 3.11Å
286R51.5Low46.3Very low201 Ų201129.8 Ų129.876%0.75869%0.688SS**Hα-helixtrans-68.6-34.4178.8-68.1-174.1179.21770.1112.6S283 Q289 W290S283-R286 PolarHBondContact O-N 3.4Å; R286-Q289 PolarHBondContact O-N 3.02Å; R286-W290 PolarHBondContact O-N 2.97Å; R286-W290 VanDerWaalsContact O-N 3.11Å
287M51.3Low46.1Very low131 Ų131131.1 Ų131.165%0.64569%0.694SS**Hα-helixtrans-68.1-39.5176.5-170.9-176.9-72.900112W290 L291M287-W290 PolarHBondContact O-N 2.81Å; M287-L291 PolarHBondContact O-N 3.22Å
288L54.9Low45.7Very low122 Ų122132.5 Ų132.564%0.63970%0.697SS**Hα-helixtrans-68-34.7175.4-74.4165000112.4S284 Q285 A292S284-L288 PolarHBondContact O-N 3.31Å; Q285-L288 PolarHBondContact O-N 3.1Å; L288-A292 PolarHBondContact O-N 3.47Å
289Q48.8Very low45.2Very low144 Ų144133.7 Ų133.767%0.67370%0.698SS**Hα-helixtrans-73-29.4177.6-158.3162.811.100112.8Q285 R286 T293Q285-Q289 PolarHBondContact O-N 2.99Å; Q285-Q289 VanDerWaalsContact O-N 3.11Å; R286-Q289 PolarHBondContact O-N 3.02Å; Q289-T293 PolarHBondContact O-OG1 3.39Å
290W49.5Very low44.8Very low189 Ų189131.9 Ų131.972%0.71670%0.697SS**Hα-helixtrans-71.4-40173.6-17877.6000112.8R286 M287 A292 T293R286-W290 PolarHBondContact O-N 2.97Å; R286-W290 VanDerWaalsContact O-N 3.11Å; M287-W290 PolarHBondContact O-N 2.81Å; W290-A292 VanDerWaalsContact C-N 3.29Å; W290-A292 PolarHBondContact O-N 3.1Å; W290-T293 PolarHBondContact O-N 3.35Å; W290-T293 PolarHBondContact O-OG1 3.21Å
291L52.4Low44.3Very low116 Ų116133.6 Ų133.661%0.60771%0.705SS**Hα-helixtrans-69.2-24.7178.1-72.2168.7000113.3M287 T293M287-L291 PolarHBondContact O-N 3.22Å; L291-T293 VanDerWaalsContact C-N 3.28Å; L291-T293 PolarHBondContact O-N 2.75Å
292A51.2Low43.2Very low84 Ų84139.7 Ų139.769%0.69472%0.722SS**THydrogen-bonded Turntrans-75.4-15.7177.400000113.5L288 W290L288-A292 PolarHBondContact O-N 3.47Å; W290-A292 VanDerWaalsContact C-N 3.29Å; W290-A292 PolarHBondContact O-N 3.1Å
293T49.4Very low42.2Very low93 Ų93143.6 Ų143.657%0.57174%0.736SS**SBendtrans-116.179.1-178.352.60000111.1Q289 W290 L291Q289-T293 PolarHBondContact O-OG1 3.39Å; W290-T293 PolarHBondContact O-N 3.35Å; W290-T293 PolarHBondContact O-OG1 3.21Å; L291-T293 VanDerWaalsContact C-N 3.28Å; L291-T293 PolarHBondContact O-N 2.75Å
294K36Very low41.3Very low196 Ų196145.3 Ų145.385%0.85275%0.745SS**  trans174.4116.2140.4-97.9166.9-172.2-171.30111.5
295S34.7Very low40.1Very low120 Ų120151.4 Ų151.484%0.83977%0.768SS**  trans-151.3112.3145.3-78.80000107.4
296P36.6Very low38.8Very low125 Ų125153.6 Ų153.681%0.81278%0.775SS**  trans-81.7135.5170.215.7-2000110.2
297K35Very low37.7Very low211 Ų211151.7 Ų151.792%0.91778%0.775SS**  trans-61.4142.2164.6-78.3176.2170.7179.40110.1
298K31.3Very low36.4Very low212 Ų212154.3 Ų154.392%0.92279%0.786SS**  trans-140.6135.6157.4-131.4-177.9-177.4-175.30110.8
299E30.6Very low35.1Very low195 Ų195154.4 Ų154.491%0.91180%0.796SS**  trans-70166.4-171.9-70.7166.4135.600115.4
300D32Very low34.1Very low160 Ų160155.1 Ų155.186%0.85681%0.805SS**  trans-56.8151.8-178.6-69.5-51000117.2
301S27.8Very low33.3Very low112 Ų112152.8 Ų152.878%0.78381%0.811SS**  -171.2129.812641.20000114.7
302K28.4Very low32.3Very low206 Ų206153 Ų15390%0.89682%0.82SS**  trans67.3121.8147.7-64.8-176.3178.4-178.90122.4
303T25.9Very low31Very low131 Ų131158.6 Ų158.680%0.80483%0.831SS**  trans-64.1165.3165-1.90000113.6
304P34.7Very low29.9Very low117 Ų117165.8 Ų165.876%0.7685%0.848SS**  -146.3150.162.434.5-12.1000120.2
305Q27Very low29.6Very low180 Ų180160.9 Ų160.984%0.84184%0.838SS**  trans46.3122.3142.2-65.1-175.8-36.900123
306K26.5Very low29.3Very low181 Ų181161.1 Ų161.179%0.78784%0.84SS**  -168.5127115.2-117.8-178173.6-172.80114.7
307E27Very low28.9Very low161 Ų161162.9 Ų162.975%0.75284%0.838SS**  trans46116.1142.5-70.9165.7174.500123.6
308E25.2Very low28.5Very low185 Ų185161.5 Ų161.586%0.86483%0.832SS**  trans28.8130.1136.1-72.5-179.4166.400122.5
309S26.3Very low28.4Very low124 Ų124159.9 Ų159.987%0.86783%0.833SS**  -176.3137108.540.70000112.8
310D29.3Very low28.3Very low159 Ų159159 Ų15985%0.8583%0.829SS**  trans-64.9135.8-179.8-69.6-55.2000114.7
311V32.2Very low28.1Very low141 Ų141161.5 Ų161.586%0.85583%0.832SS**  trans-150.3132.4142-169.60000110.2
312P30.5Very low28Very low121 Ų121161.7 Ų161.779%0.78683%0.833SS**  trans-87.1153.1-166.631.6-31.2000115.7
313Q23.9Very low28Very low200 Ų200157.5 Ų157.594%0.93583%0.83SS**  trans-77.3124.2177.4-145.8176.54.100110.3
314W26.6Very low28.1Very low245 Ų245159.4 Ų159.493%0.92883%0.834SS**  trans-105.5122.1165.9-150.7-52.7000110.5
315S29.5Very low27.9Very low92 Ų92159.6 Ų159.664%0.64384%0.835SS**  trans-68.5130.3178.544.10000112.8Q317S315-Q317 PolarHBondContact O-N 2.57Å
316S28.9Very low28.2Very low125 Ų125157.9 Ų157.987%0.87484%0.837SS**  trans-83.797.6169.2-39.50000109.4
317Q28.1Very low28.6Very low162 Ų162159.4 Ų159.476%0.75784%0.844SS**  trans-136.1145.6164.3-72.9-174-9.900109.8S315S315-Q317 PolarHBondContact O-N 2.57Å
318F27.7Very low29Very low182 Ų182163.5 Ų163.580%0.79885%0.852SS**  trans98.582.2179.7-62.5-77.1000117.5
319L28.7Very low29.6Very low179 Ų179157.7 Ų157.794%0.93784%0.842SS**  trans-126.497.8140.6-88.6165.8000108
320Q28.4Very low30.5Very low177 Ų177154.5 Ų154.583%0.82782%0.818SS**  trans-77127.9162.8-90.9179.5-35.100109
321K28.4Very low31.6Very low212 Ų212149.8 Ų149.892%0.92280%0.801SS**  trans-65.3131.6171.6-70.5170.2176.1173.70109.7
322S25.9Very low32.6Very low116 Ų116144.8 Ų144.881%0.81178%0.778SS**  trans-119.2141.8156.660.40000110.1
323S27Very low34.1Very low118 Ų118143 Ų14383%0.82576%0.761SS**PPolyproline II helixtrans-75.7137.3-172.935.20000112.4
324L29Very low36.1Very low171 Ų171134.7 Ų134.790%0.89572%0.723SS**PPolyproline II helixtrans-78.6136.4173.6-75.4155.7000110.9
325P30.8Very low38Very low121 Ų121127.7 Ų127.779%0.78670%0.701SS**PPolyproline II helixtrans-82.3158.7163.416-1.5000112
326T31.7Very low39.8Very low143 Ų143129.1 Ų129.188%0.87770%0.697SS**PPolyproline II helixtrans-63.4141.9-166.60.40000114.9R328T326-R328 PolarHBondContact O-N 2.84Å
327K36.5Very low41.9Very low213 Ų213126.3 Ų126.393%0.92667%0.667SS**PPolyproline II helixtrans-58.3121.1179.2-69.7176.4174.9177.20112.4
328R34.8Very low44Very low247 Ų247120.1 Ų120.193%0.93264%0.639SS**PPolyproline II helixtrans-92.5136.7154.1-77.5-178.2179.8176.20.6108.7T326T326-R328 PolarHBondContact O-N 2.84Å
329G37.3Very low45.8Very low64 Ų64117.4 Ų117.466%0.6663%0.627SS**PPolyproline II helixtrans-68.8147.8-174.300000114.1A331 G332G329-A331 PolarHBondContact O-N 2.67Å; G329-G332 PolarHBondContact O-N 3.36Å
330T46.3Very low47.5Very low57 Ų57116.8 Ų116.835%0.3561%0.612SS.*THydrogen-bonded Turntrans-68-23.8-174.838.10000114.8D201D201-T330 PolarHBondContact OD2-OG1 3.32Å
331A51.3Low48.8Very low60 Ų60112.8 Ų112.850%0.49659%0.594SS.*THydrogen-bonded Turntrans-74.7-23.2179.200000113.8G329 L333 E335G329-A331 PolarHBondContact O-N 2.67Å; A331-L333 PolarHBondContact O-N 2.73Å; A331-E335 WeakPolarHBondContact O-CG 3.43Å; A331-E335 PolarHBondContact O-N 2.96Å
332G53.5Low49.9Very low36 Ų36109.9 Ų109.937%0.37158%0.581SS.*Hα-helixtrans-69.8-32.2-168.200000115.2G329 Q336G329-G332 PolarHBondContact O-N 3.36Å; G332-Q336 WeakPolarHBondContact O-CB 3.43Å; G332-Q336 PolarHBondContact O-N 2.81Å
333L61.5Low50.9Low82 Ų82112.4 Ų112.443%0.42958%0.58SS.*Hα-helixtrans-74.8-44.4-173.1-72.3169.5000112.8A331 Q336 W337A331-L333 PolarHBondContact O-N 2.73Å; L333-Q336 PolarHBondContact O-N 2.92Å; L333-W337 PolarHBondContact O-N 2.94Å
334L66.8Low51.6Low27 Ų27113.2 Ų113.214%0.14157%0.571CS.*Hα-helixtrans-65-43.7175.8-178.661.8000110.6L238 Q336 W337 L338L238-L334 HydrophobicContact CD1-CD1 4.25Å; L334-Q336 VanDerWaalsContact C-N 3.35Å; L334-Q336 PolarHBondContact O-N 2.76Å; L334-W337 PolarHBondContact O-N 3.48Å; L334-L338 HydrophobicContact CG-CD1 4.16Å; L334-L338 VanDerWaalsContact O-CG 3.3Å; L334-L338 WeakPolarHBondContact O-CG 3.37Å; L334-L338 PolarHBondContact O-N 3.34Å
335E66.6Low51.8Low98 Ų98113 Ų11346%0.45857%0.566SS.*Hα-helixtrans-63-39.2175-74.6-178.5-17000112.8A331 L338 K339A331-E335 WeakPolarHBondContact O-CG 3.43Å; A331-E335 PolarHBondContact O-N 2.96Å; E335-L338 PolarHBondContact O-N 2.83Å; E335-K339 WeakPolarHBondContact O-CB 3.35Å; E335-K339 VanDerWaalsContact O-CG 3.25Å; E335-K339 WeakPolarHBondContact O-CG 3.45Å; E335-K339 PolarHBondContact O-N 3.04Å
336Q67.6Low52.3Low122 Ų122113.2 Ų113.257%0.5757%0.567SS**Hα-helixtrans-65.4-40.9178.3-175.7176.89.500111.3G332 L333 L334 K339 R340G332-Q336 WeakPolarHBondContact O-CB 3.43Å; G332-Q336 PolarHBondContact O-N 2.81Å; L333-Q336 PolarHBondContact O-N 2.92Å; L334-Q336 VanDerWaalsContact C-N 3.35Å; L334-Q336 PolarHBondContact O-N 2.76Å; Q336-K339 PolarHBondContact O-N 3.27Å; Q336-R340 WeakPolarHBondContact O-CB 3.19Å; Q336-R340 PolarHBondContact O-N 2.92Å
337W72.1Confident52.9Low65 Ų65113 Ų11325%0.24657%0.565CS.*Hα-helixtrans-64.4-46.4173.8-178.281000111.6M103 Q235 L238 L333 L334 K339 R340M103-W337 HydrophobicContact CE-CH2 4.23Å; M103-W337 HydrophobicContact CE-CZ2 3.88Å; Q235-W337 HydrophobicContact CB-CH2 4.14Å; Q235-W337 HydrophobicContact CB-CZ3 4.22Å; Q235-W337 HydrophobicContact CG-CH2 4.15Å; Q235-W337 HydrophobicContact CG-CZ3 3.89Å; L238-W337 HydrophobicContact CD1-CZ3 4.21Å; L333-W337 PolarHBondContact O-N 2.94Å; L334-W337 PolarHBondContact O-N 3.48Å; W337-K339 PolarHBondContact O-N 3.41Å; W337-R340 PolarHBondContact O-N 3.45Å
338L71.8Confident53Low32 Ų32107.2 Ų107.217%0.16856%0.557CS.*Hα-helixtrans-59.6-30.8176.9-72.3168.9000112.9Q235 L334 E335Q235-L338 HydrophobicContact CG-CD2 3.53Å; Q235-L338 PolarHBondContact NE2-O 3.11Å; L334-L338 HydrophobicContact CG-CD1 4.16Å; L334-L338 VanDerWaalsContact O-CG 3.3Å; L334-L338 WeakPolarHBondContact O-CG 3.37Å; L334-L338 PolarHBondContact O-N 3.34Å; E335-L338 PolarHBondContact O-N 2.83Å
339K66.8Low53.3Low126 Ų126105.2 Ų105.255%0.54856%0.555SS.*Hα-helixtrans-78.3-39.6176-74.6170.6-176.8171.20112.8E335 Q336 W337 E341 K342E335-K339 WeakPolarHBondContact O-CB 3.35Å; E335-K339 VanDerWaalsContact O-CG 3.25Å; E335-K339 WeakPolarHBondContact O-CG 3.45Å; E335-K339 PolarHBondContact O-N 3.04Å; Q336-K339 PolarHBondContact O-N 3.27Å; W337-K339 PolarHBondContact O-N 3.41Å; K339-E341 VanDerWaalsContact C-N 3.32Å; K339-E341 PolarHBondContact O-N 3.22Å; K339-K342 WeakPolarHBondContact O-CB 3.38Å; K339-K342 PolarHBondContact O-N 3.26Å; K339-K342 VanDerWaalsContact O-N 3.09Å
340R62.5Low53.4Low165 Ų165113.1 Ų113.162%0.62357%0.565SS**Hα-helixtrans-62.8-33.8-173.8-162.1174-176.5175.81113.5Q336 W337Q336-R340 WeakPolarHBondContact O-CB 3.19Å; Q336-R340 PolarHBondContact O-N 2.92Å; W337-R340 PolarHBondContact O-N 3.45Å
341E56.1Low53.2Low94 Ų94116.4 Ų116.444%0.43959%0.587SS.*THydrogen-bonded Turntrans-82.9-15.3175.8-74.9-165.5176.900114.1K339 E343 E344K339-E341 VanDerWaalsContact C-N 3.32Å; K339-E341 PolarHBondContact O-N 3.22Å; E341-E343 PolarHBondContact O-N 2.89Å; E341-E344 PolarHBondContact O-N 3.35Å
342K52.7Low52.6Low151 Ų151124.9 Ų124.966%0.65761%0.608SS**THydrogen-bonded Turntrans-70-21.4168.9-77.3-173.9173.1-173.20112.6K339K339-K342 WeakPolarHBondContact O-CB 3.38Å; K339-K342 PolarHBondContact O-N 3.26Å; K339-K342 VanDerWaalsContact O-N 3.09Å
343E45.7Very low52.2Low169 Ų169128.1 Ų128.179%0.7963%0.625SS**SBendtrans-91.5-11.1177.5-67.3175.8175.800112.3E341E341-E343 PolarHBondContact O-N 2.89Å
344E42.2Very low51.2Low134 Ų134137 Ų13763%0.62666%0.664SS**  trans-114.636.7-178.6-68.4-175.7-179.700112.4E341 P346E341-E344 PolarHBondContact O-N 3.35Å; E344-P346 WeakPolarHBondContact O-CD 3.08Å
345E33.9Very low50.4Low168 Ų168142.5 Ų142.579%0.78569%0.69SS**PPolyproline II helixtrans-65.2123.6164.9-84.2-165.4168.600109.9V347E345-V347 PolarHBondContact O-N 3.02Å
346P39.9Very low49.6Very low124 Ų124144.8 Ų144.881%0.80570%0.703SS**PPolyproline II helixtrans-74.3123.3177.428-30.5000110.2E344 A348E344-P346 WeakPolarHBondContact O-CD 3.08Å; P346-A348 PolarHBondContact O-N 2.6Å; P346-A348 VanDerWaalsContact O-N 3.11Å
347V44.3Very low48.6Very low139 Ų139146.1 Ų146.184%0.84271%0.71SS**PPolyproline II helixtrans-54.5116.8166.7177.10000108.8E345 K349E345-V347 PolarHBondContact O-N 3.02Å; V347-K349 PolarHBondContact O-N 3.26Å; V347-K349 VanDerWaalsContact O-N 3.12Å
348A38.5Very low47.2Very low91 Ų91150.9 Ų150.975%0.75274%0.737SS**PPolyproline II helixtrans-54.1116.4176.900000110.6P346 R350P346-A348 PolarHBondContact O-N 2.6Å; P346-A348 VanDerWaalsContact O-N 3.11Å; A348-R350 PolarHBondContact O-N 2.97Å
349K41.3Very low45.7Very low205 Ų205158.3 Ų158.389%0.89177%0.773SS**PPolyproline II helixtrans-68.4118170.6-73.6-177.1178178.50108.4V347V347-K349 PolarHBondContact O-N 3.26Å; V347-K349 VanDerWaalsContact O-N 3.12Å
350R39.9Very low44.3Very low230 Ų230160.5 Ų160.587%0.86879%0.788SS**PPolyproline II helixtrans-57.8142.8169.6-71.2-179.7178.1179.1-1.2109.9A348 Y352A348-R350 PolarHBondContact O-N 2.97Å; R350-Y352 PolarHBondContact O-N 3.19Å
351P41.9Very low43Very low127 Ų127160.1 Ų160.183%0.82580%0.8SS**PPolyproline II helixtrans-67.8131.8174.728.1-31.7000109.8S353P351-S353 PolarHBondContact O-N 3.22Å
352Y39.2Very low42Very low237 Ų237165.2 Ų165.293%0.92983%0.827SS**PPolyproline II helixtrans-70.5119.6171.2-113.8-92.8000108.7R350R350-Y352 PolarHBondContact O-N 3.19Å
353S44.1Very low41.1Very low105 Ų105166.4 Ų166.473%0.73484%0.842SS**  trans-86.5114.1162.654.40000109.1P351P351-S353 PolarHBondContact O-N 3.22Å
354Q41.8Very low40.6Very low268 Ų268166.2 Ų166.2100%1.25285%0.846SS**  -178.10129.5-100-177.111.200110.1

Retrieved 354 of 354 residues in 86.4 ms (Link to these results)