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Peptidyl-prolyl cis-trans isomerase

PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides. May be involved in pre-mRNA splicing.

AlphaFold DB , UniProt , Accession H9ERV3, Species MACMU (Macaca mulatta, Rhesus macaque), Gene PPIL3, Length 161 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M90Very high97.7Very high112 Ų11237.1 Ų37.155%0.55221%0.211SC*.  0157.80-73.4-173.1-7700108.3V16 C18 L29M1-V16 HydrophobicContact CB-CG2 3.9Å; M1-V16 WeakPolarHBondContact O-CG2 3.27Å; M1-V16 PolarHBondContact O-N 3.49Å; M1-V16 VanDerWaalsContact O-N 3.08Å; M1-C18 HydrophobicContact CE-CB 4.29Å; M1-C18 WeakPolarHBondContact CE-SG 3.45Å; M1-L29 HydrophobicContact CE-CD1 3.58Å; M1-L29 HydrophobicContact SD-CD1 4.12Å
2S96.4Very high97.8Very high18 Ų1834 Ų3413%0.12619%0.193CC..EExtended strand (participates in β ladder)trans-142157.2176.260.40000111.8K13 I14 H155S2-K13 WeakPolarHBondContact OG-CE 3.39Å; S2-I14 CarbonylContact C-O 3.56Å; S2-I14 WeakPolarHBondContact CA-O 3.5Å; S2-I14 WeakPolarHBondContact CB-O 3.39Å; S2-H155 WeakPolarHBondContact O-CB 3.43Å; S2-H155 PolarHBondContact O-CD2 3.16Å; S2-H155 PolarHBondContact O-N 2.53Å; S2-H155 WeakPolarHBondContact OG-CB 3.39Å
3V98.3Very high97.8Very high0 Ų036.2 Ų36.20%020%0.2CC..EExtended strand (participates in β ladder)trans-124155171.2-56.20000110.1L5 K13 I14 F28 L29 I152 T153 I154V3-L5 HydrophobicContact CG2-CD2 4.43Å; V3-K13 CarbonylContact O-C 3.47Å; V3-K13 WeakPolarHBondContact O-CA 3.38Å; V3-I14 HydrophobicContact CG2-CB 4Å; V3-I14 PolarHBondContact N-O 2.78Å; V3-I14 PolarHBondContact O-N 3.27Å; V3-F28 HydrophobicContact CG1-CE1 4.17Å; V3-F28 HydrophobicContact CG2-CE1 3.59Å; V3-F28 HydrophobicContact CG2-CZ 3.95Å; V3-L29 HydrophobicContact CG1-CD2 3.62Å; V3-I152 HydrophobicContact CB-CG2 3.98Å; V3-T153 CarbonylContact C-O 3.58Å; V3-T153 VanDerWaalsContact CA-O 3.24Å; V3-T153 WeakPolarHBondContact CA-O 3.45Å; V3-I154 HydrophobicContact CG1-CG1 4.18Å
4T98.8Very high97.9Very high13 Ų1333.6 Ų33.68%0.0819%0.185CC..EExtended strand (participates in β ladder)trans-113.2123.7165.4-64.90000108.9H6 D11 I12 I152 T153 H155T4-H6 VanDerWaalsContact CG2-CE1 3.47Å; T4-H6 WeakPolarHBondContact CG2-CE1 3.48Å; T4-D11 HydrophobicContact CG2-CB 3.82Å; T4-I12 CarbonylContact C-O 3.56Å; T4-I12 WeakPolarHBondContact CA-O 3.34Å; T4-I152 VanDerWaalsContact O-CA 3.32Å; T4-I152 WeakPolarHBondContact O-CA 3.47Å; T4-I152 WeakPolarHBondContact O-CG2 3.33Å; T4-T153 PolarHBondContact N-O 3Å; T4-T153 PolarHBondContact O-N 2.7Å; T4-H155 PolarHBondContact OG1-NE2 2.98Å
5L98.8Very high97.9Very high0 Ų037.1 Ų37.10%020%0.199CC..EExtended strand (participates in β ladder)trans-84.5119.6167.6-51.3-176.7000108.1V3 T7 D11 I12 I14 F101 I149 I152V3-L5 HydrophobicContact CG2-CD2 4.43Å; L5-T7 HydrophobicContact CB-CG2 4.32Å; L5-D11 WeakPolarHBondContact O-CA 3.46Å; L5-I12 HydrophobicContact CB-CB 4.42Å; L5-I12 PolarHBondContact N-O 3.31Å; L5-I12 PolarHBondContact O-N 2.95Å; L5-I14 HydrophobicContact CD1-CD1 3.65Å; L5-I14 HydrophobicContact CG-CD1 3.95Å; L5-F101 HydrophobicContact CD1-CE2 4.2Å; L5-F101 HydrophobicContact CD1-CZ 4.1Å; L5-I149 HydrophobicContact CD1-CD1 4.36Å; L5-I152 HydrophobicContact CD2-CD1 3.47Å; L5-I152 VanDerWaalsContact CD2-CD1 3.47Å; L5-I152 HydrophobicContact CD2-CG1 3.68Å; L5-I152 HydrophobicContact CD2-CG2 4.18Å
6H98.8Very high97.9Very high37 Ų3735.1 Ų35.117%0.17119%0.189CC..EExtended strand (participates in β ladder)trans-91.6107174.3-62-71.3000108.5T4 D11 I149 K150 D151 T153T4-H6 VanDerWaalsContact CG2-CE1 3.47Å; T4-H6 WeakPolarHBondContact CG2-CE1 3.48Å; H6-D11 WeakPolarHBondContact CA-OD1 3.44Å; H6-D11 IonicContact CE1-OD1 3.76Å; H6-D11 IonicContact CE1-OD2 2.84Å; H6-D11 PolarHBondContact CE1-OD2 3.46Å; H6-D11 IonicContact CG-OD1 2.82Å; H6-D11 IonicContact ND1-OD1 3.98Å; H6-D11 PolarHBondContact ND1-OD1 3.45Å; H6-D11 IonicContact ND1-OD2 3.66Å; H6-D11 PolarHBondContact ND1-OD2 3.43Å; H6-I149 CarbonylContact O-C 3.55Å; H6-K150 WeakPolarHBondContact O-CB 3.26Å; H6-K150 PolarHBondContact O-N 2.76Å; H6-D151 WeakPolarHBondContact CB-O 3.44Å; H6-D151 IonicContact CD2-OD1 3.58Å; H6-D151 PolarHBondContact CD2-OD1 3.15Å; H6-D151 IonicContact CG-OD1 2.6Å; H6-D151 PolarHBondContact N-O 2.93Å; H6-D151 IonicContact NE2-OD1 3.44Å; H6-T153 WeakPolarHBondContact NE2-CB 3.18Å; H6-T153 PolarHBondContact NE2-OG1 3.21Å
7T98.8Very high97.9Very high4 Ų435.6 Ų35.63%0.02519%0.189CC..EExtended strand (participates in β ladder)trans-105.1172.7-175.281.20000112.3L5 V9 G10 F42 H148 K150L5-T7 HydrophobicContact CB-CG2 4.32Å; T7-V9 PolarHBondContact O-N 2.69Å; T7-V9 WeakPolarHBondContact OG1-CG2 3.48Å; T7-V9 PolarHBondContact OG1-N 3.46Å; T7-G10 WeakPolarHBondContact CA-O 3.36Å; T7-G10 WeakPolarHBondContact CB-O 3.32Å; T7-G10 PolarHBondContact N-O 3.47Å; T7-G10 PolarHBondContact OG1-N 3.2Å; T7-G10 PolarHBondContact OG1-O 2.94Å; T7-F42 HydrophobicContact CG2-CE2 3.9Å; T7-F42 HydrophobicContact CG2-CZ 3.96Å; T7-H148 CarbonylContact C-O 3.56Å; T7-H148 WeakPolarHBondContact CA-O 3.36Å; T7-H148 WeakPolarHBondContact CB-O 3.45Å; T7-K150 PolarHBondContact O-NZ 2.98Å
8D98.7Very high97.8Very high68 Ų6835.1 Ų35.136%0.36419%0.189SC..THydrogen-bonded Turntrans-63.3-24.5171.5-66.7-35.5000113.4V147 H148 K150D8-V147 HydrophobicContact CB-CG1 4.19Å; D8-H148 PolarHBondContact N-O 2.75Å; D8-H148 VanDerWaalsContact N-O 3.09Å; D8-H148 WeakPolarHBondContact OD2-CB 3.38Å; D8-H148 IonicContact OD2-CE1 3.51Å; D8-H148 IonicContact OD2-CG 3.52Å; D8-H148 PolarHBondContact OD2-N 2.82Å; D8-H148 IonicContact OD2-ND1 3.5Å; D8-H148 PolarHBondContact OD2-ND1 2.91Å; D8-K150 WeakPolarHBondContact OD1-CE 3.17Å; D8-K150 IonicContact OD1-NZ 3.55Å
9V98.4Very high97.7Very high49 Ų4943.1 Ų43.130%0.29722%0.224SC..THydrogen-bonded Turntrans-110.67.9-173.7-63.10000113.7T7 T127 E130 L131 V147T7-V9 PolarHBondContact O-N 2.69Å; T7-V9 WeakPolarHBondContact OG1-CG2 3.48Å; T7-V9 PolarHBondContact OG1-N 3.46Å; V9-T127 HydrophobicContact CG2-CG2 3.97Å; V9-E130 HydrophobicContact CB-CB 4.35Å; V9-L131 HydrophobicContact CG2-CD2 3.72Å; V9-L131 HydrophobicContact CG2-CG 3.9Å; V9-V147 HydrophobicContact CG1-CG1 4.2Å; V9-V147 HydrophobicContact CG1-CG2 4.49Å; V9-V147 HydrophobicContact CG2-CG1 4.09Å
10G98.6Very high97.7Very high27 Ų2746.9 Ų46.928%0.27824%0.236SC..EExtended strand (participates in β ladder)trans133.6-175.5178.800000113.4T7 T127T7-G10 WeakPolarHBondContact CA-O 3.36Å; T7-G10 WeakPolarHBondContact CB-O 3.32Å; T7-G10 PolarHBondContact N-O 3.47Å; T7-G10 PolarHBondContact OG1-N 3.2Å; T7-G10 PolarHBondContact OG1-O 2.94Å; G10-T127 VanDerWaalsContact C-CG2 3.49Å
11D98.8Very high97.7Very high80 Ų8044.7 Ų44.743%0.42823%0.225SC..EExtended strand (participates in β ladder)trans-97.5145.4-178.5-72.5-7.6000111.2T4 L5 H6 G124 T127T4-D11 HydrophobicContact CG2-CB 3.82Å; L5-D11 WeakPolarHBondContact O-CA 3.46Å; H6-D11 WeakPolarHBondContact CA-OD1 3.44Å; H6-D11 IonicContact CE1-OD1 3.76Å; H6-D11 IonicContact CE1-OD2 2.84Å; H6-D11 PolarHBondContact CE1-OD2 3.46Å; H6-D11 IonicContact CG-OD1 2.82Å; H6-D11 IonicContact ND1-OD1 3.98Å; H6-D11 PolarHBondContact ND1-OD1 3.45Å; H6-D11 IonicContact ND1-OD2 3.66Å; H6-D11 PolarHBondContact ND1-OD2 3.43Å; D11-G124 WeakPolarHBondContact O-CA 3.24Å; D11-T127 PolarHBondContact N-OG1 3.15Å; D11-T127 WeakPolarHBondContact O-CB 3.41Å; D11-T127 PolarHBondContact O-OG1 3.09Å
12I98.8Very high98.1Very high0 Ų042.9 Ų42.90%022%0.221CC..EExtended strand (participates in β ladder)trans-127.9116.8172.4-59.9173.3000108.6T4 L5 I14 I103 V121 T127 L131T4-I12 CarbonylContact C-O 3.56Å; T4-I12 WeakPolarHBondContact CA-O 3.34Å; L5-I12 HydrophobicContact CB-CB 4.42Å; L5-I12 PolarHBondContact N-O 3.31Å; L5-I12 PolarHBondContact O-N 2.95Å; I12-I14 HydrophobicContact CG2-CD1 4.45Å; I12-I14 HydrophobicContact CG2-CG1 4.04Å; I12-I103 HydrophobicContact CD1-CD1 4.36Å; I12-I103 HydrophobicContact CG2-CD1 4.39Å; I12-V121 HydrophobicContact CG2-CB 4.43Å; I12-V121 HydrophobicContact CG2-CG1 3.89Å; I12-V121 HydrophobicContact CG2-CG2 3.72Å; I12-T127 HydrophobicContact CD1-CG2 3.92Å; I12-T127 HydrophobicContact CG1-CG2 3.6Å; I12-L131 HydrophobicContact CD1-CD1 3.65Å
13K98.8Very high98.2Very high63 Ų6346 Ų4627%0.27423%0.232SC..EExtended strand (participates in β ladder)trans-94126176-161.4175.3-174.3173.30110.7S2 V3 V121 I122 D123S2-K13 WeakPolarHBondContact OG-CE 3.39Å; V3-K13 CarbonylContact O-C 3.47Å; V3-K13 WeakPolarHBondContact O-CA 3.38Å; K13-V121 CarbonylContact O-C 3.48Å; K13-V121 WeakPolarHBondContact O-CA 3.34Å; K13-I122 HydrophobicContact CB-CG1 4.11Å; K13-I122 HydrophobicContact CD-CD1 3.97Å; K13-I122 HydrophobicContact CD-CG1 4.21Å; K13-I122 HydrophobicContact CG-CD1 4.04Å; K13-I122 HydrophobicContact CG-CG1 3.96Å; K13-I122 PolarHBondContact O-N 3.23Å; K13-D123 HydrophobicContact CB-CB 3.71Å; K13-D123 HydrophobicContact CD-CB 4.23Å; K13-D123 PolarHBondContact N-O 3.49Å
14I98.8Very high98.2Very high0 Ų046 Ų460%023%0.232CC..EExtended strand (participates in β ladder)trans-117.1123.2-177.3-59.1171.4000109S2 V3 L5 I12 V16 V87 I103 K120 V121S2-I14 CarbonylContact C-O 3.56Å; S2-I14 WeakPolarHBondContact CA-O 3.5Å; S2-I14 WeakPolarHBondContact CB-O 3.39Å; V3-I14 HydrophobicContact CG2-CB 4Å; V3-I14 PolarHBondContact N-O 2.78Å; V3-I14 PolarHBondContact O-N 3.27Å; L5-I14 HydrophobicContact CD1-CD1 3.65Å; L5-I14 HydrophobicContact CG-CD1 3.95Å; I12-I14 HydrophobicContact CG2-CD1 4.45Å; I12-I14 HydrophobicContact CG2-CG1 4.04Å; I14-V16 HydrophobicContact CG2-CG1 4.28Å; I14-V87 HydrophobicContact CD1-CG1 4.48Å; I14-V87 HydrophobicContact CD1-CG2 4.14Å; I14-V87 HydrophobicContact CG1-CG2 4.22Å; I14-V87 HydrophobicContact CG2-CB 4.4Å; I14-V87 HydrophobicContact CG2-CG2 3.85Å; I14-I103 HydrophobicContact CD1-CD1 4.37Å; I14-K120 CarbonylContact C-O 3.58Å; I14-K120 WeakPolarHBondContact CA-O 3.48Å; I14-V121 HydrophobicContact CG1-CG2 4.39Å
15E98.3Very high98.1Very high85 Ų8545.4 Ų45.440%0.39723%0.229SC..EExtended strand (participates in β ladder)trans-79.7135.2162.5-176.9177.8-157.600109.6F17 G119 K120 I122E15-F17 HydrophobicContact CG-CD1 4.34Å; E15-F17 HydrophobicContact CG-CE1 4.07Å; E15-G119 CarbonylContact O-C 3.54Å; E15-G119 WeakPolarHBondContact O-CA 3.49Å; E15-K120 PolarHBondContact N-O 3.41Å; E15-K120 PolarHBondContact O-N 3.4Å; E15-I122 HydrophobicContact CB-CD1 4.17Å; E15-I122 HydrophobicContact CB-CG1 4.42Å; E15-I122 HydrophobicContact CB-CG2 3.66Å
16V98Very high98.1Very high5 Ų550.7 Ų50.73%0.0325%0.254CS..EExtended strand (participates in β ladder)trans-110.9134177.6-67.20000111.3M1 I14 C18 F28 L29 F118M1-V16 HydrophobicContact CB-CG2 3.9Å; M1-V16 WeakPolarHBondContact O-CG2 3.27Å; M1-V16 PolarHBondContact O-N 3.49Å; M1-V16 VanDerWaalsContact O-N 3.08Å; I14-V16 HydrophobicContact CG2-CG1 4.28Å; V16-C18 PolarHBondContact O-N 2.81Å; V16-F28 HydrophobicContact CG1-CD1 3.95Å; V16-F28 HydrophobicContact CG1-CE1 4.01Å; V16-L29 HydrophobicContact CG2-CD1 4.37Å; V16-L29 HydrophobicContact CG2-CD2 4.34Å; V16-F118 WeakPolarHBondContact CA-O 3.48Å; V16-F118 HydrophobicContact CG1-CD2 4.25Å; V16-F118 HydrophobicContact CG1-CE2 4.3Å
17F97.8Very high98.1Very high45 Ų4548.9 Ų48.920%0.19725%0.245CC..  trans-92.859.3-170.9-54.3-41.1000112.7E15 E19 R20 T21 C25 L79 F118 K120E15-F17 HydrophobicContact CG-CD1 4.34Å; E15-F17 HydrophobicContact CG-CE1 4.07Å; F17-E19 PolarHBondContact O-N 3.35Å; F17-E19 VanDerWaalsContact O-N 3.08Å; F17-R20 PolarHBondContact O-N 3.04Å; F17-T21 PolarHBondContact O-N 3.16Å; F17-T21 PolarHBondContact O-OG1 3.42Å; F17-C25 VanDerWaalsContact C-SG 3.6Å; F17-L79 HydrophobicContact CB-CD1 4.33Å; F17-L79 HydrophobicContact CD2-CD1 3.97Å; F17-L79 HydrophobicContact CD2-CD2 3.55Å; F17-L79 HydrophobicContact CD2-CG 4.41Å; F17-L79 HydrophobicContact CE2-CD2 3.81Å; F17-L79 HydrophobicContact CG-CD2 4.26Å; F17-F118 PolarHBondContact N-O 2.93Å; F17-K120 HydrophobicContact CE2-CB 4.24Å; F17-K120 HydrophobicContact CZ-CB 3.66Å
18C95.9Very high98.1Very high26 Ų2648.7 Ų48.718%0.17624%0.244CC..THydrogen-bonded Turntrans-54.2-32.7-173-57.10000114.7M1 V16 R20 P22 C25M1-C18 HydrophobicContact CE-CB 4.29Å; M1-C18 WeakPolarHBondContact CE-SG 3.45Å; V16-C18 PolarHBondContact O-N 2.81Å; C18-R20 VanDerWaalsContact C-N 3.26Å; C18-R20 PolarHBondContact O-N 3.45Å; C18-P22 VanDerWaalsContact O-CA 3.24Å; C18-P22 WeakPolarHBondContact O-CA 3.4Å; C18-C25 VanDerWaalsContact CA-SG 3.53Å; C18-C25 HydrophobicContact CB-CB 4.1Å; C18-C25 PolarHBondContact N-SG 3.35Å; C18-C25 VanDerWaalsContact N-SG 3.44Å; C18-C25 WeakPolarHBondContact SG-CB 3.46Å
19E95.9Very high98.1Very high186 Ų18646.7 Ų46.787%0.86923%0.233SC*.THydrogen-bonded Turntrans-66.5-26.7178.3-62.5-58.7133.100113.3F17F17-E19 PolarHBondContact O-N 3.35Å; F17-E19 VanDerWaalsContact O-N 3.08Å
20R96.8Very high98.1Very high120 Ų12045.9 Ų45.945%0.45323%0.232SC..THydrogen-bonded Turntrans-105.2-30.7-175.8-65.6-170.8179.6-78.64.5112.8F17 C18 P22 L79F17-R20 PolarHBondContact O-N 3.04Å; C18-R20 VanDerWaalsContact C-N 3.26Å; C18-R20 PolarHBondContact O-N 3.45Å; R20-P22 VanDerWaalsContact C-CD 3.44Å; R20-L79 HydrophobicContact CB-CD1 3.8Å
21T98.1Very high98.1Very high0 Ų044.7 Ų44.70%022%0.219CC..  trans-129.563-179.657.60000110.6F17 K23 T24 C25 E74 L79 T116 V117 F118F17-T21 PolarHBondContact O-N 3.16Å; F17-T21 PolarHBondContact O-OG1 3.42Å; T21-K23 PolarHBondContact O-N 2.75Å; T21-T24 PolarHBondContact O-N 3.25Å; T21-C25 WeakPolarHBondContact O-CB 3.48Å; T21-C25 PolarHBondContact O-N 3.23Å; T21-C25 PolarHBondContact O-SG 3.32Å; T21-C25 PolarHBondContact OG1-SG 3.05Å; T21-C25 VanDerWaalsContact OG1-SG 3.35Å; T21-E74 VanDerWaalsContact CA-OE2 3.3Å; T21-E74 WeakPolarHBondContact CA-OE2 3.32Å; T21-E74 WeakPolarHBondContact CB-OE2 3.48Å; T21-E74 HydrophobicContact CG2-CB 3.88Å; T21-E74 WeakPolarHBondContact CG2-O 3.32Å; T21-L79 HydrophobicContact CG2-CD1 4.02Å; T21-T116 HydrophobicContact CG2-CG2 4.04Å; T21-V117 VanDerWaalsContact CG2-O 3.31Å; T21-V117 WeakPolarHBondContact CG2-O 3.3Å; T21-F118 HydrophobicContact CG2-CB 4.45Å; T21-F118 WeakPolarHBondContact OG1-CB 3.19Å
22P98Very high98Very high74 Ų7441 Ų4148%0.48120%0.199SC..Hα-helixtrans-59.5-45.2-171.122.1-33.5000113.1C18 R20 C25 E26 E74C18-P22 VanDerWaalsContact O-CA 3.24Å; C18-P22 WeakPolarHBondContact O-CA 3.4Å; R20-P22 VanDerWaalsContact C-CD 3.44Å; P22-C25 PolarHBondContact O-N 2.97Å; P22-E26 WeakPolarHBondContact O-CB 3.42Å; P22-E26 PolarHBondContact O-N 3.07Å; P22-E74 WeakPolarHBondContact CD-OE1 3.34Å; P22-E74 WeakPolarHBondContact CG-OE1 3.4Å
23K98.3Very high98Very high83 Ų8344.2 Ų44.236%0.36123%0.226SC..Hα-helixtrans-68.8-42.1-179.2-76.3-170.4168.4-174.80111.9T21 C25 E26 N27 W67 E72 E74T21-K23 PolarHBondContact O-N 2.75Å; K23-C25 VanDerWaalsContact C-N 3.3Å; K23-C25 PolarHBondContact O-N 3.39Å; K23-E26 PolarHBondContact O-N 2.9Å; K23-N27 WeakPolarHBondContact O-CB 3.4Å; K23-N27 PolarHBondContact O-N 3.18Å; K23-W67 HydrophobicContact CB-CH2 4.22Å; K23-W67 WeakPolarHBondContact O-CH2 3.42Å; K23-E72 HydrophobicContact CD-CG 4.47Å; K23-E72 WeakPolarHBondContact CD-OE1 3.4Å; K23-E72 WeakPolarHBondContact CE-OE1 3.38Å; K23-E72 IonicContact NZ-OE1 2.76Å; K23-E72 PolarHBondContact NZ-OE1 3.12Å; K23-E72 IonicContact NZ-OE2 3.41Å; K23-E74 WeakPolarHBondContact CB-OE1 3.43Å; K23-E74 PolarHBondContact N-OE1 2.8Å; K23-E74 PolarHBondContact N-OE2 2.88Å
24T98.7Very high97.9Very high0 Ų044.3 Ų44.30%023%0.234CC..Hα-helixtrans-63.6-41.8179.1-55.30000110.5T21 F28 F71 E74 M89 T116 F118T21-T24 PolarHBondContact O-N 3.25Å; T24-F28 VanDerWaalsContact O-CB 3.28Å; T24-F28 WeakPolarHBondContact O-CB 3.41Å; T24-F28 PolarHBondContact O-N 3.08Å; T24-F71 HydrophobicContact CG2-CZ 4.46Å; T24-E74 VanDerWaalsContact CB-OE2 3.24Å; T24-E74 WeakPolarHBondContact CB-OE2 3.47Å; T24-E74 PolarHBondContact N-OE2 3.4Å; T24-E74 PolarHBondContact OG1-OE2 3.37Å; T24-M89 HydrophobicContact CG2-CG 3.41Å; T24-M89 VanDerWaalsContact CG2-CG 3.41Å; T24-M89 HydrophobicContact CG2-SD 3.85Å; T24-T116 HydrophobicContact CG2-CG2 4.23Å; T24-T116 WeakPolarHBondContact OG1-CG2 3.13Å; T24-F118 HydrophobicContact CG2-CB 3.46Å; T24-F118 VanDerWaalsContact CG2-CB 3.46Å; T24-F118 HydrophobicContact CG2-CD1 3.66Å; T24-F118 HydrophobicContact CG2-CD2 4.2Å; T24-F118 HydrophobicContact CG2-CE1 4.44Å; T24-F118 HydrophobicContact CG2-CG 3.51Å
25C98Very high97.9Very high1 Ų149.1 Ų49.11%0.00726%0.26CS..Hα-helixtrans-68-42.7176-68.70000112.6F17 C18 T21 P22 K23 N27 F28 L29F17-C25 VanDerWaalsContact C-SG 3.6Å; C18-C25 VanDerWaalsContact CA-SG 3.53Å; C18-C25 HydrophobicContact CB-CB 4.1Å; C18-C25 PolarHBondContact N-SG 3.35Å; C18-C25 VanDerWaalsContact N-SG 3.44Å; C18-C25 WeakPolarHBondContact SG-CB 3.46Å; T21-C25 WeakPolarHBondContact O-CB 3.48Å; T21-C25 PolarHBondContact O-N 3.23Å; T21-C25 PolarHBondContact O-SG 3.32Å; T21-C25 PolarHBondContact OG1-SG 3.05Å; T21-C25 VanDerWaalsContact OG1-SG 3.35Å; P22-C25 PolarHBondContact O-N 2.97Å; K23-C25 VanDerWaalsContact C-N 3.3Å; K23-C25 PolarHBondContact O-N 3.39Å; C25-N27 VanDerWaalsContact C-N 3.35Å; C25-N27 PolarHBondContact O-N 3.29Å; C25-F28 PolarHBondContact O-N 2.73Å; C25-L29 VanDerWaalsContact O-CB 3.3Å; C25-L29 WeakPolarHBondContact O-CB 3.39Å; C25-L29 VanDerWaalsContact O-CG 3.23Å; C25-L29 WeakPolarHBondContact O-CG 3.49Å; C25-L29 PolarHBondContact O-N 3.4Å
26E98.2Very high97.9Very high111 Ų11148.5 Ų48.552%0.51926%0.255SS..Hα-helixtrans-56.7-50.2174.4-175.4-173.2160.500110.6P22 K23 F28 A30 W67P22-E26 WeakPolarHBondContact O-CB 3.42Å; P22-E26 PolarHBondContact O-N 3.07Å; K23-E26 PolarHBondContact O-N 2.9Å; E26-F28 PolarHBondContact O-N 2.92Å; E26-A30 WeakPolarHBondContact O-CB 3.41Å; E26-A30 PolarHBondContact O-N 2.72Å; E26-W67 HydrophobicContact CG-CZ2 4.31Å
27N98.7Very high98Very high0 Ų048.2 Ų48.20%025%0.253CS..Hα-helixtrans-57.2-52.4176.5173.966.9000111.9K23 C25 L29 A30 L31 S65 I66 W67 F71 G98K23-N27 WeakPolarHBondContact O-CB 3.4Å; K23-N27 PolarHBondContact O-N 3.18Å; C25-N27 VanDerWaalsContact C-N 3.35Å; C25-N27 PolarHBondContact O-N 3.29Å; N27-L29 PolarHBondContact O-N 2.87Å; N27-A30 PolarHBondContact O-N 3.31Å; N27-L31 WeakPolarHBondContact O-CB 3.38Å; N27-L31 VanDerWaalsContact O-CG 3.25Å; N27-L31 WeakPolarHBondContact O-CG 3.12Å; N27-L31 PolarHBondContact O-N 3.08Å; N27-S65 WeakPolarHBondContact OD1-CA 3.32Å; N27-S65 WeakPolarHBondContact OD1-CB 3.21Å; N27-I66 PolarHBondContact OD1-N 3.13Å; N27-W67 HydrophobicContact CB-CH2 3.73Å; N27-W67 HydrophobicContact CB-CZ3 3.71Å; N27-F71 HydrophobicContact CB-CE1 4.13Å; N27-F71 HydrophobicContact CB-CZ 4.11Å; N27-F71 WeakPolarHBondContact ND2-CE1 3.45Å; N27-G98 PolarHBondContact ND2-O 3.45Å
28F98.8Very high98Very high0 Ų048.7 Ų48.70%026%0.258CS..Hα-helixtrans-62.2-46-176.3178.7-102.4000111.7V3 V16 T24 C25 E26 L31 C32 Y37 F101 F118V3-F28 HydrophobicContact CG1-CE1 4.17Å; V3-F28 HydrophobicContact CG2-CE1 3.59Å; V3-F28 HydrophobicContact CG2-CZ 3.95Å; V16-F28 HydrophobicContact CG1-CD1 3.95Å; V16-F28 HydrophobicContact CG1-CE1 4.01Å; T24-F28 VanDerWaalsContact O-CB 3.28Å; T24-F28 WeakPolarHBondContact O-CB 3.41Å; T24-F28 PolarHBondContact O-N 3.08Å; C25-F28 PolarHBondContact O-N 2.73Å; E26-F28 PolarHBondContact O-N 2.92Å; F28-L31 PolarHBondContact O-N 3.45Å; F28-C32 PolarHBondContact O-N 2.77Å; F28-C32 PolarHBondContact O-SG 3.37Å; F28-Y37 AromaticContact CD2-CE2 3.98Å; F28-Y37 HydrophobicContact CD2-CE2 3.98Å; F28-Y37 HydrophobicContact CE2-CE2 4.01Å; F28-F101 HydrophobicContact CD2-CD1 4.41Å; F28-F101 AromaticContact CE2-CD1 3.99Å; F28-F101 HydrophobicContact CE2-CD1 3.99Å; F28-F101 AromaticContact CE2-CE1 3.78Å; F28-F101 HydrophobicContact CE2-CE1 3.78Å; F28-F101 HydrophobicContact CE2-CE2 4.48Å; F28-F101 HydrophobicContact CE2-CG 4.45Å; F28-F101 HydrophobicContact CE2-CZ 4.03Å; F28-F118 HydrophobicContact CB-CE2 4Å; F28-F118 AromaticContact CD1-CE2 3.77Å; F28-F118 HydrophobicContact CD1-CE2 3.77Å; F28-F118 AromaticContact CD2-CE2 3.75Å; F28-F118 HydrophobicContact CD2-CE2 3.75Å; F28-F118 AromaticContact CD2-CZ 3.74Å; F28-F118 HydrophobicContact CD2-CZ 3.74Å; F28-F118 HydrophobicContact CE1-CE2 4.12Å; F28-F118 HydrophobicContact CE2-CE2 4.14Å; F28-F118 HydrophobicContact CE2-CZ 4.03Å; F28-F118 HydrophobicContact CG-CD2 4.46Å; F28-F118 AromaticContact CG-CE2 3.55Å; F28-F118 HydrophobicContact CG-CE2 3.55Å; F28-F118 HydrophobicContact CG-CZ 4.03Å; F28-F118 HydrophobicContact CZ-CE2 4.3Å
29L98.3Very high98.1Very high25 Ų2549.7 Ų49.713%0.13127%0.272CS..Hα-helixtrans-67-39.7179.3-68.7171.3000112.2M1 V3 V16 C25 N27 C32 A33 I154M1-L29 HydrophobicContact CE-CD1 3.58Å; M1-L29 HydrophobicContact SD-CD1 4.12Å; V3-L29 HydrophobicContact CG1-CD2 3.62Å; V16-L29 HydrophobicContact CG2-CD1 4.37Å; V16-L29 HydrophobicContact CG2-CD2 4.34Å; C25-L29 VanDerWaalsContact O-CB 3.3Å; C25-L29 WeakPolarHBondContact O-CB 3.39Å; C25-L29 VanDerWaalsContact O-CG 3.23Å; C25-L29 WeakPolarHBondContact O-CG 3.49Å; C25-L29 PolarHBondContact O-N 3.4Å; N27-L29 PolarHBondContact O-N 2.87Å; L29-C32 WeakPolarHBondContact O-CB 3.32Å; L29-C32 PolarHBondContact O-N 2.82Å; L29-A33 WeakPolarHBondContact O-CB 3.44Å; L29-A33 PolarHBondContact O-N 2.91Å; L29-I154 HydrophobicContact CD2-CG2 4.34Å
30A98.2Very high98.3Very high32 Ų3241 Ų4126%0.26423%0.232SC..Hα-helixtrans-66.6-37.9177.200000112.2E26 N27 A33 S34 I66E26-A30 WeakPolarHBondContact O-CB 3.41Å; E26-A30 PolarHBondContact O-N 2.72Å; N27-A30 PolarHBondContact O-N 3.31Å; A30-A33 PolarHBondContact O-N 3.32Å; A30-S34 WeakPolarHBondContact O-CB 3.27Å; A30-S34 PolarHBondContact O-N 3.2Å; A30-S34 PolarHBondContact O-OG 3.45Å; A30-I66 HydrophobicContact CB-CB 4.1Å; A30-I66 HydrophobicContact CB-CD1 4.03Å; A30-I66 HydrophobicContact CB-CG1 3.71Å; A30-I66 HydrophobicContact CB-CG2 4.27Å
31L98.6Very high98.4Very high3 Ų335.9 Ų35.92%0.01621%0.213CC..Hα-helixtrans-67.1-39.5173-68.6173.8000111.7N27 F28 S34 Y36 Y37 I66N27-L31 WeakPolarHBondContact O-CB 3.38Å; N27-L31 VanDerWaalsContact O-CG 3.25Å; N27-L31 WeakPolarHBondContact O-CG 3.12Å; N27-L31 PolarHBondContact O-N 3.08Å; F28-L31 PolarHBondContact O-N 3.45Å; L31-S34 WeakPolarHBondContact CA-OG 3.27Å; L31-S34 PolarHBondContact O-N 2.82Å; L31-S34 PolarHBondContact O-OG 2.85Å; L31-Y36 HydrophobicContact CB-CD1 4.4Å; L31-Y36 HydrophobicContact CB-CG 4.34Å; L31-Y36 HydrophobicContact CD1-CD1 4.47Å; L31-Y36 HydrophobicContact CD2-CD1 3.92Å; L31-Y36 HydrophobicContact CD2-CD2 3.76Å; L31-Y36 HydrophobicContact CD2-CE1 4.37Å; L31-Y36 HydrophobicContact CD2-CE2 4.22Å; L31-Y36 HydrophobicContact CD2-CG 3.59Å; L31-Y36 HydrophobicContact CG-CD1 4.49Å; L31-Y36 HydrophobicContact CG-CG 4.46Å; L31-Y36 WeakPolarHBondContact O-CB 3.4Å; L31-Y36 PolarHBondContact O-N 2.81Å; L31-Y37 HydrophobicContact CB-CD2 4.24Å; L31-Y37 HydrophobicContact CB-CE2 3.52Å; L31-Y37 HydrophobicContact CD1-CE2 4.47Å; L31-Y37 VanDerWaalsContact CD1-OH 3.24Å; L31-Y37 WeakPolarHBondContact CD1-OH 3.4Å; L31-I66 HydrophobicContact CD2-CB 4.27Å; L31-I66 HydrophobicContact CD2-CD1 4.13Å; L31-I66 HydrophobicContact CG-CB 4.39Å
32C98.3Very high98.4Very high2 Ų236 Ų361%0.01421%0.214CC..Hα-helixtrans-60-49.2172-65.80000111.4F28 L29 S34 N35 I152 I154F28-C32 PolarHBondContact O-N 2.77Å; F28-C32 PolarHBondContact O-SG 3.37Å; L29-C32 WeakPolarHBondContact O-CB 3.32Å; L29-C32 PolarHBondContact O-N 2.82Å; C32-S34 VanDerWaalsContact C-N 3.26Å; C32-S34 PolarHBondContact O-N 2.94Å; C32-N35 PolarHBondContact O-N 3.24Å; C32-N35 VanDerWaalsContact O-N 3.12Å; C32-I152 HydrophobicContact CB-CB 4.44Å; C32-I152 HydrophobicContact CB-CD1 4.28Å; C32-I152 HydrophobicContact CB-CG2 3.93Å; C32-I154 HydrophobicContact CB-CD1 3.94Å; C32-I154 HydrophobicContact CB-CG1 4.16Å
33A97.4Very high98.4Very high67 Ų6733.2 Ų33.255%0.55419%0.194SC*.Hα-helixtrans-65.9-26.8-176.600000113.6L29 A30 N35 I154L29-A33 WeakPolarHBondContact O-CB 3.44Å; L29-A33 PolarHBondContact O-N 2.91Å; A30-A33 PolarHBondContact O-N 3.32Å; A33-N35 VanDerWaalsContact C-N 3.3Å; A33-I154 HydrophobicContact CB-CD1 3.74Å
34S97.8Very high98.4Very high65 Ų6534.1 Ų34.146%0.45520%0.196SC..THydrogen-bonded Turntrans-89.19.8177.355.60000113.7A30 L31 C32 Y36A30-S34 WeakPolarHBondContact O-CB 3.27Å; A30-S34 PolarHBondContact O-N 3.2Å; A30-S34 PolarHBondContact O-OG 3.45Å; L31-S34 WeakPolarHBondContact CA-OG 3.27Å; L31-S34 PolarHBondContact O-N 2.82Å; L31-S34 PolarHBondContact O-OG 2.85Å; C32-S34 VanDerWaalsContact C-N 3.26Å; C32-S34 PolarHBondContact O-N 2.94Å; S34-Y36 PolarHBondContact O-N 2.8Å
35N98.5Very high98.4Very high102 Ų10234.2 Ų34.255%0.54520%0.196SC..THydrogen-bonded Turntrans59.820.8-176.6-60.8-51.6000113.9C32 A33 Y37 N38C32-N35 PolarHBondContact O-N 3.24Å; C32-N35 VanDerWaalsContact O-N 3.12Å; A33-N35 VanDerWaalsContact C-N 3.3Å; N35-Y37 PolarHBondContact O-N 2.91Å; N35-N38 HydrophobicContact CB-CB 4.36Å; N35-N38 WeakPolarHBondContact CB-ND2 3.37Å; N35-N38 WeakPolarHBondContact O-CB 3.34Å; N35-N38 PolarHBondContact O-N 3.04Å; N35-N38 VanDerWaalsContact O-N 3.09Å; N35-N38 PolarHBondContact OD1-ND2 3.43Å
36Y98.7Very high98.5Very high71 Ų7135.4 Ų35.428%0.27820%0.202SC..THydrogen-bonded Turntrans-60.1-33.7-175.1-172.8-92.4000112.9L31 S34 P56 G63 S64 S99L31-Y36 HydrophobicContact CB-CD1 4.4Å; L31-Y36 HydrophobicContact CB-CG 4.34Å; L31-Y36 HydrophobicContact CD1-CD1 4.47Å; L31-Y36 HydrophobicContact CD2-CD1 3.92Å; L31-Y36 HydrophobicContact CD2-CD2 3.76Å; L31-Y36 HydrophobicContact CD2-CE1 4.37Å; L31-Y36 HydrophobicContact CD2-CE2 4.22Å; L31-Y36 HydrophobicContact CD2-CG 3.59Å; L31-Y36 HydrophobicContact CG-CD1 4.49Å; L31-Y36 HydrophobicContact CG-CG 4.46Å; L31-Y36 WeakPolarHBondContact O-CB 3.4Å; L31-Y36 PolarHBondContact O-N 2.81Å; S34-Y36 PolarHBondContact O-N 2.8Å; Y36-P56 HydrophobicContact CD1-CG 4Å; Y36-P56 HydrophobicContact CE1-CG 3.35Å; Y36-P56 HydrophobicContact CE2-CG 4.19Å; Y36-P56 VanDerWaalsContact CZ-CG 3.47Å; Y36-G63 WeakPolarHBondContact OH-CA 3.41Å; Y36-S64 PolarHBondContact OH-N 3.12Å; Y36-S64 VanDerWaalsContact OH-N 3.08Å; Y36-S99 VanDerWaalsContact CE1-CB 3.45Å
37Y98.8Very high98.5Very high0 Ų037.7 Ų37.70%021%0.21CC..THydrogen-bonded Turntrans-88.6-6.5-178.9-62-56.8000113.8F28 L31 N35 G39 C40 S99 F101 I152F28-Y37 AromaticContact CD2-CE2 3.98Å; F28-Y37 HydrophobicContact CD2-CE2 3.98Å; F28-Y37 HydrophobicContact CE2-CE2 4.01Å; L31-Y37 HydrophobicContact CB-CD2 4.24Å; L31-Y37 HydrophobicContact CB-CE2 3.52Å; L31-Y37 HydrophobicContact CD1-CE2 4.47Å; L31-Y37 VanDerWaalsContact CD1-OH 3.24Å; L31-Y37 WeakPolarHBondContact CD1-OH 3.4Å; N35-Y37 PolarHBondContact O-N 2.91Å; Y37-G39 PolarHBondContact O-N 2.92Å; Y37-C40 WeakPolarHBondContact O-CB 3.48Å; Y37-C40 PolarHBondContact O-N 3.3Å; Y37-S99 WeakPolarHBondContact CE1-O 2.97Å; Y37-S99 PolarHBondContact OH-O 3.31Å; Y37-S99 VanDerWaalsContact OH-O 3.07Å; Y37-F101 HydrophobicContact CD1-CE1 4.23Å; Y37-F101 HydrophobicContact CE1-CD1 4.25Å; Y37-F101 AromaticContact CE1-CE1 3.94Å; Y37-F101 HydrophobicContact CE1-CE1 3.94Å; Y37-F101 HydrophobicContact CE2-CE1 4.46Å; Y37-I152 HydrophobicContact CD2-CD1 3.66Å; Y37-I152 HydrophobicContact CG-CD1 4.04Å
38N98.6Very high98.5Very high55 Ų5539.7 Ų39.729%0.29423%0.231SC..THydrogen-bonded Turntrans-67.5126.9-178.9-62.414.9000109.2N35 C40 K150N35-N38 HydrophobicContact CB-CB 4.36Å; N35-N38 WeakPolarHBondContact CB-ND2 3.37Å; N35-N38 WeakPolarHBondContact O-CB 3.34Å; N35-N38 PolarHBondContact O-N 3.04Å; N35-N38 VanDerWaalsContact O-N 3.09Å; N35-N38 PolarHBondContact OD1-ND2 3.43Å; N38-C40 VanDerWaalsContact C-N 3.27Å; N38-C40 PolarHBondContact O-N 2.88Å; N38-K150 WeakPolarHBondContact CB-O 3.18Å
39G98.3Very high98.4Very high46 Ų4642.1 Ų42.147%0.47424%0.241SC..THydrogen-bonded Turntrans79-0.8-17200000114.8Y37 I41 I149Y37-G39 PolarHBondContact O-N 2.92Å; G39-I41 PolarHBondContact O-N 2.93Å; G39-I149 WeakPolarHBondContact CA-O 3.25Å; G39-I149 PolarHBondContact N-O 2.9Å
40C98.7Very high98.5Very high3 Ų341.1 Ų41.12%0.0224%0.236CC..  trans-66.1136.8173.3-78.50000110.5Y37 N38 H148 I149Y37-C40 WeakPolarHBondContact O-CB 3.48Å; Y37-C40 PolarHBondContact O-N 3.3Å; N38-C40 VanDerWaalsContact C-N 3.27Å; N38-C40 PolarHBondContact O-N 2.88Å; C40-H148 CarbonylContact O-C 3.22Å; C40-H148 WeakPolarHBondContact O-CA 3.43Å; C40-I149 PolarHBondContact O-N 2.6Å
41I98.8Very high98.5Very high13 Ų1339.7 Ų39.77%0.06722%0.224CC..BIsolated β-bridgetrans-92.7159.5175.857.7168.9000112.6G39 H43 T53 D146 V147 H148G39-I41 PolarHBondContact O-N 2.93Å; I41-H43 HydrophobicContact CD1-CB 3.98Å; I41-H43 HydrophobicContact CG1-CB 4.08Å; I41-H43 PolarHBondContact O-N 2.8Å; I41-H43 VanDerWaalsContact O-N 3.15Å; I41-T53 WeakPolarHBondContact O-CB 3.18Å; I41-T53 PolarHBondContact O-OG1 2.82Å; I41-D146 HydrophobicContact CG2-CB 4.04Å; I41-V147 CarbonylContact C-O 3.6Å; I41-V147 VanDerWaalsContact CA-O 3.23Å; I41-V147 WeakPolarHBondContact CA-O 3.47Å; I41-H148 WeakPolarHBondContact CG2-CD2 3.38Å; I41-H148 WeakPolarHBondContact CG2-NE2 3.34Å
42F98.8Very high98.5Very high3 Ų340.6 Ų40.61%0.01323%0.228CC..  trans-80.183.8162.3-63.5-83.6000109.9T7 R44 V51 Q52 T53 L131 P143 V147 I149T7-F42 HydrophobicContact CG2-CE2 3.9Å; T7-F42 HydrophobicContact CG2-CZ 3.96Å; F42-R44 VanDerWaalsContact C-N 3.28Å; F42-R44 PolarHBondContact O-N 3.36Å; F42-V51 HydrophobicContact CB-CG2 3.82Å; F42-V51 HydrophobicContact CD1-CG1 4.4Å; F42-V51 HydrophobicContact CD1-CG2 3.56Å; F42-V51 HydrophobicContact CE1-CG2 4.48Å; F42-V51 HydrophobicContact CG-CG2 3.98Å; F42-Q52 CarbonylContact C-O 3.46Å; F42-Q52 WeakPolarHBondContact CA-O 3.39Å; F42-T53 HydrophobicContact CD1-CG2 3.94Å; F42-T53 HydrophobicContact CE1-CG2 3.72Å; F42-L131 HydrophobicContact CD2-CD2 3.91Å; F42-L131 HydrophobicContact CE1-CD1 4.23Å; F42-L131 HydrophobicContact CE2-CD1 4.43Å; F42-L131 HydrophobicContact CE2-CD2 4.07Å; F42-L131 HydrophobicContact CG-CD2 4.26Å; F42-L131 HydrophobicContact CZ-CD1 4.11Å; F42-P143 WeakPolarHBondContact O-CD 3.5Å; F42-P143 WeakPolarHBondContact O-CG 3.44Å; F42-V147 HydrophobicContact CD2-CB 4.31Å; F42-V147 HydrophobicContact CD2-CG1 3.89Å; F42-V147 WeakPolarHBondContact CD2-O 3.38Å; F42-V147 HydrophobicContact CE2-CG1 4.27Å; F42-V147 PolarHBondContact N-O 3.43Å; F42-I149 HydrophobicContact CE2-CG1 4.06Å; F42-I149 HydrophobicContact CZ-CD1 4.37Å; F42-I149 HydrophobicContact CZ-CG1 3.97Å
43H98.7Very high98.5Very high15 Ų1540.6 Ų40.67%0.06923%0.228CC..  trans-74.7-13.3-169.961.1-89.4000114.4I41 Q52 G60 Q100I41-H43 HydrophobicContact CD1-CB 3.98Å; I41-H43 HydrophobicContact CG1-CB 4.08Å; I41-H43 PolarHBondContact O-N 2.8Å; I41-H43 VanDerWaalsContact O-N 3.15Å; H43-Q52 PolarHBondContact N-O 2.84Å; H43-G60 WeakPolarHBondContact NE2-CA 3.47Å; H43-Q100 PolarHBondContact CE1-OE1 3.22Å; H43-Q100 PolarHBondContact NE2-OE1 2.94Å
44R98.7Very high98.6Very high103 Ų10337.4 Ų37.439%0.38920%0.202SC..EExtended strand (participates in β ladder)trans-145.1119.4177.1-171.9-175.2-176.8-167.10.7110.5F42 I46 M50 Q52F42-R44 VanDerWaalsContact C-N 3.28Å; F42-R44 PolarHBondContact O-N 3.36Å; R44-I46 HydrophobicContact CG-CD1 4.44Å; R44-I46 HydrophobicContact CG-CG1 4.4Å; R44-M50 HydrophobicContact CG-CE 4.05Å; R44-Q52 HydrophobicContact CB-CB 4.25Å; R44-Q52 PolarHBondContact O-N 3.23Å
45N98.8Very high98.6Very high2 Ų234.3 Ų34.31%0.01118%0.18CC..EExtended strand (participates in β ladder)trans-131.8113.4-175.7-176.228.6000110.1V51 Y105 L131 V136 Y141 P143N45-V51 HydrophobicContact CB-CG2 4Å; N45-Y105 VanDerWaalsContact OD1-CE2 3.27Å; N45-Y105 WeakPolarHBondContact OD1-CE2 3.49Å; N45-Y105 PolarHBondContact OD1-OH 2.84Å; N45-L131 PolarHBondContact ND2-O 3.3Å; N45-V136 HydrophobicContact CB-CG1 3.96Å; N45-Y141 PolarHBondContact N-O 2.87Å; N45-P143 HydrophobicContact CB-CG 4.03Å
46I98.6Very high98.6Very high26 Ų2632.7 Ų32.713%0.13318%0.175CC..EExtended strand (participates in β ladder)trans-120.9105.1-176.5-55.1-179.8000108.3R44 G48 F49 M50 Y105 Y141R44-I46 HydrophobicContact CG-CD1 4.44Å; R44-I46 HydrophobicContact CG-CG1 4.4Å; I46-G48 PolarHBondContact O-N 2.8Å; I46-F49 HydrophobicContact CB-CB 4.01Å; I46-F49 HydrophobicContact CB-CD1 4.1Å; I46-F49 HydrophobicContact CD1-CD1 3.99Å; I46-F49 HydrophobicContact CG2-CB 3.73Å; I46-F49 HydrophobicContact CG2-CD1 4.17Å; I46-F49 HydrophobicContact CG2-CG 4.44Å; I46-F49 WeakPolarHBondContact O-CA 3.16Å; I46-F49 WeakPolarHBondContact O-CB 3.33Å; I46-F49 PolarHBondContact O-N 2.84Å; I46-M50 HydrophobicContact CB-CE 4.2Å; I46-M50 HydrophobicContact CD1-CE 3.73Å; I46-M50 HydrophobicContact CG1-CE 3.8Å; I46-M50 PolarHBondContact N-O 3.48Å; I46-M50 PolarHBondContact O-N 2.96Å; I46-M50 VanDerWaalsContact O-N 3.08Å; I46-Y105 WeakPolarHBondContact O-CD2 3.36Å; I46-Y141 HydrophobicContact CB-CD1 4.49Å; I46-Y141 HydrophobicContact CD1-CD1 4.46Å; I46-Y141 HydrophobicContact CD1-CD2 4.11Å; I46-Y141 HydrophobicContact CD1-CG 4.08Å; I46-Y141 HydrophobicContact CG1-CD1 3.81Å; I46-Y141 HydrophobicContact CG1-CD2 4.23Å; I46-Y141 HydrophobicContact CG1-CE1 4.44Å; I46-Y141 HydrophobicContact CG1-CG 3.67Å; I46-Y141 HydrophobicContact CG2-CD1 4.42Å; I46-Y141 HydrophobicContact CG2-CE1 4.41Å
47K98.6Very high98.6Very high159 Ų15933.3 Ų33.369%0.69119%0.187SC*.THydrogen-bonded Turntrans-51.8135178.7-178.7169.9-175179.40111.9F49 E132K47-F49 PolarHBondContact O-N 2.87Å; K47-E132 HydrophobicContact CB-CG 4.3Å; K47-E132 HydrophobicContact CG-CG 3.83Å
48G97.8Very high98.5Very high42 Ų4233.8 Ų33.843%0.43319%0.192SC..THydrogen-bonded Turntrans74.2-7.8-176.700000115I46 Q108 E132I46-G48 PolarHBondContact O-N 2.8Å; G48-Q108 PolarHBondContact O-NE2 2.97Å; G48-Q108 VanDerWaalsContact O-NE2 3.12Å; G48-E132 WeakPolarHBondContact CA-OE1 3.39Å; G48-E132 PolarHBondContact N-OE1 3.09Å
49F98.7Very high98.4Very high50 Ų5034.8 Ų34.822%0.21920%0.2CC..THydrogen-bonded Turntrans-111.7-79.7-178.7-176.6-134.5000111.6I46 K47 Y105 Q108 H110 L111I46-F49 HydrophobicContact CB-CB 4.01Å; I46-F49 HydrophobicContact CB-CD1 4.1Å; I46-F49 HydrophobicContact CD1-CD1 3.99Å; I46-F49 HydrophobicContact CG2-CB 3.73Å; I46-F49 HydrophobicContact CG2-CD1 4.17Å; I46-F49 HydrophobicContact CG2-CG 4.44Å; I46-F49 WeakPolarHBondContact O-CA 3.16Å; I46-F49 WeakPolarHBondContact O-CB 3.33Å; I46-F49 PolarHBondContact O-N 2.84Å; K47-F49 PolarHBondContact O-N 2.87Å; F49-Y105 PolarHBondContact O-N 3.21Å; F49-Q108 VanDerWaalsContact CD2-CD 3.48Å; F49-Q108 HydrophobicContact CD2-CG 3.93Å; F49-Q108 HydrophobicContact CE2-CG 4.05Å; F49-H110 AromaticContact CE2-CE1 3.79Å; F49-H110 AromaticContact CE2-NE2 3.54Å; F49-H110 AromaticContact CZ-NE2 4Å; F49-L111 HydrophobicContact CE2-CD1 4Å; F49-L111 HydrophobicContact CE2-CD2 4.38Å; F49-L111 HydrophobicContact CE2-CG 4.47Å; F49-L111 HydrophobicContact CZ-CD1 4.29Å; F49-L111 HydrophobicContact CZ-CD2 4.2Å
50M98.8Very high98.3Very high5 Ų533.7 Ų33.73%0.02519%0.188CC..EExtended strand (participates in β ladder)trans-165.5166.5-177.36383.1-130.300112.1R44 I46 Q52 F102 I103R44-M50 HydrophobicContact CG-CE 4.05Å; I46-M50 HydrophobicContact CB-CE 4.2Å; I46-M50 HydrophobicContact CD1-CE 3.73Å; I46-M50 HydrophobicContact CG1-CE 3.8Å; I46-M50 PolarHBondContact N-O 3.48Å; I46-M50 PolarHBondContact O-N 2.96Å; I46-M50 VanDerWaalsContact O-N 3.08Å; M50-Q52 HydrophobicContact CE-CB 4.41Å; M50-Q52 HydrophobicContact SD-CB 3.83Å; M50-F102 HydrophobicContact CB-CD2 4.04Å; M50-F102 HydrophobicContact CG-CD2 4.26Å; M50-F102 HydrophobicContact SD-CB 3.85Å; M50-F102 HydrophobicContact SD-CG 4.37Å; M50-I103 CarbonylContact C-O 3.53Å; M50-I103 WeakPolarHBondContact CA-O 3.49Å; M50-I103 VanDerWaalsContact CB-O 3.32Å; M50-I103 WeakPolarHBondContact CB-O 3.32Å
51V98.9Very high98.1Very high1 Ų143.3 Ų43.31%0.00622%0.224CC..EExtended strand (participates in β ladder)trans-121.2134.4167.365.30000110.4F42 N45 F102 I103 Y105 L128 L131F42-V51 HydrophobicContact CB-CG2 3.82Å; F42-V51 HydrophobicContact CD1-CG1 4.4Å; F42-V51 HydrophobicContact CD1-CG2 3.56Å; F42-V51 HydrophobicContact CE1-CG2 4.48Å; F42-V51 HydrophobicContact CG-CG2 3.98Å; N45-V51 HydrophobicContact CB-CG2 4Å; V51-F102 CarbonylContact O-C 3.56Å; V51-F102 WeakPolarHBondContact O-CA 3.43Å; V51-F102 VanDerWaalsContact O-CB 3.27Å; V51-F102 WeakPolarHBondContact O-CB 3.44Å; V51-I103 HydrophobicContact CG1-CB 4.09Å; V51-I103 PolarHBondContact N-O 3.43Å; V51-I103 PolarHBondContact O-N 3.4Å; V51-Y105 HydrophobicContact CB-CE2 4.1Å; V51-Y105 WeakPolarHBondContact CB-OH 3.31Å; V51-Y105 HydrophobicContact CG1-CE1 4.27Å; V51-L128 HydrophobicContact CG1-CD1 4.19Å; V51-L131 HydrophobicContact CG1-CD1 4.39Å
52Q98.9Very high98Very high23 Ų2343.5 Ų43.511%0.10723%0.229CC..EExtended strand (participates in β ladder)trans-119.1139.9-173.5-174.1178.4-23.400111.5F42 H43 R44 M50 F101 F102F42-Q52 CarbonylContact C-O 3.46Å; F42-Q52 WeakPolarHBondContact CA-O 3.39Å; H43-Q52 PolarHBondContact N-O 2.84Å; R44-Q52 HydrophobicContact CB-CB 4.25Å; R44-Q52 PolarHBondContact O-N 3.23Å; M50-Q52 HydrophobicContact CE-CB 4.41Å; M50-Q52 HydrophobicContact SD-CB 3.83Å; Q52-F101 WeakPolarHBondContact CA-O 3.33Å; Q52-F102 HydrophobicContact CB-CB 4.03Å; Q52-F102 HydrophobicContact CG-CB 4.28Å
53T98.9Very high97.9Very high1 Ų144.1 Ų44.11%0.00624%0.236CC..EExtended strand (participates in β ladder)trans-149.4-164-178.1-170.50000110.6I41 F42 Q100 F101 I149I41-T53 WeakPolarHBondContact O-CB 3.18Å; I41-T53 PolarHBondContact O-OG1 2.82Å; F42-T53 HydrophobicContact CD1-CG2 3.94Å; F42-T53 HydrophobicContact CE1-CG2 3.72Å; T53-Q100 VanDerWaalsContact O-CA 3.31Å; T53-Q100 WeakPolarHBondContact O-CA 3.45Å; T53-F101 HydrophobicContact CG2-CD1 4.32Å; T53-F101 HydrophobicContact CG2-CD2 4.12Å; T53-F101 HydrophobicContact CG2-CE1 3.77Å; T53-F101 HydrophobicContact CG2-CE2 3.55Å; T53-F101 HydrophobicContact CG2-CG 4.48Å; T53-F101 HydrophobicContact CG2-CZ 3.35Å; T53-F101 PolarHBondContact N-O 2.81Å; T53-F101 PolarHBondContact O-N 3.48Å; T53-F101 VanDerWaalsContact O-N 3.15Å; T53-I149 HydrophobicContact CG2-CD1 4.02Å
54G98.4Very high97.8Very high0 Ų045.2 Ų45.20%025%0.246CC..  trans83.418.1175.900000114.7S99G54-S99 CarbonylContact O-C 3.43Å; G54-S99 WeakPolarHBondContact O-CB 3.47Å; G54-S99 PolarHBondContact O-OG 3.03Å
55D98.6Very high97.8Very high0 Ų040.6 Ų40.60%023%0.229CC..  trans-110106.9171.1-177.9-1.9000109.9T57 G58 T59 G60 R61 G62 Q100D55-T57 PolarHBondContact O-N 3.1Å; D55-T57 VanDerWaalsContact O-N 3.13Å; D55-T57 WeakPolarHBondContact OD1-CB 2.84Å; D55-T57 PolarHBondContact OD1-N 3.14Å; D55-T57 PolarHBondContact OD1-OG1 2.9Å; D55-T57 PolarHBondContact OD2-OG1 3.38Å; D55-G58 PolarHBondContact O-N 2.98Å; D55-T59 PolarHBondContact OD2-N 2.63Å; D55-T59 PolarHBondContact OD2-OG1 2.92Å; D55-G60 WeakPolarHBondContact OD2-CA 3.38Å; D55-G60 PolarHBondContact OD2-N 3.34Å; D55-R61 PolarHBondContact OD2-N 3.09Å; D55-G62 WeakPolarHBondContact OD1-CA 3.36Å; D55-G62 PolarHBondContact OD2-N 3.21Å; D55-Q100 HydrophobicContact CB-CG 3.86Å
56P98Very high97.8Very high68 Ų6843.9 Ų43.944%0.44225%0.246SC..THydrogen-bonded Turntrans-60.5-21.4177.4-25.634.9000114.5Y36 G58Y36-P56 HydrophobicContact CD1-CG 4Å; Y36-P56 HydrophobicContact CE1-CG 3.35Å; Y36-P56 HydrophobicContact CE2-CG 4.19Å; Y36-P56 VanDerWaalsContact CZ-CG 3.47Å; P56-G58 VanDerWaalsContact C-N 3.34Å
57T97.8Very high97.7Very high85 Ų8547.1 Ų47.152%0.52126%0.257SS..THydrogen-bonded Turntrans-81.8-16.8175.873.40000112.4D55 T59D55-T57 PolarHBondContact O-N 3.1Å; D55-T57 VanDerWaalsContact O-N 3.13Å; D55-T57 WeakPolarHBondContact OD1-CB 2.84Å; D55-T57 PolarHBondContact OD1-N 3.14Å; D55-T57 PolarHBondContact OD1-OG1 2.9Å; D55-T57 PolarHBondContact OD2-OG1 3.38Å; T57-T59 PolarHBondContact O-N 3.1Å; T57-T59 PolarHBondContact OG1-N 3.13Å; T57-T59 PolarHBondContact OG1-OG1 2.86Å
58G97.1Very high97.7Very high10 Ų1042.3 Ų42.310%0.10325%0.252CS..SBendtrans65.113.9-175.500000114.9D55 P56 R142D55-G58 PolarHBondContact O-N 2.98Å; P56-G58 VanDerWaalsContact C-N 3.34Å; G58-R142 PolarHBondContact O-NH1 2.88Å
59T96.8Very high97.7Very high75 Ų7547.3 Ų47.346%0.4626%0.262SS..SBendtrans-94.5-16.8-174.765.90000114D55 T57 R61D55-T59 PolarHBondContact OD2-N 2.63Å; D55-T59 PolarHBondContact OD2-OG1 2.92Å; T57-T59 PolarHBondContact O-N 3.1Å; T57-T59 PolarHBondContact OG1-N 3.13Å; T57-T59 PolarHBondContact OG1-OG1 2.86Å; T59-R61 VanDerWaalsContact C-N 3.28Å; T59-R61 PolarHBondContact OG1-N 2.79Å
60G95.9Very high97.6Very high23 Ų2349.5 Ų49.524%0.23727%0.271CS..SBendtrans81.80.1-170.900000114H43 D55 Q100H43-G60 WeakPolarHBondContact NE2-CA 3.47Å; D55-G60 WeakPolarHBondContact OD2-CA 3.38Å; D55-G60 PolarHBondContact OD2-N 3.34Å; G60-Q100 VanDerWaalsContact C-NE2 3.31Å; G60-Q100 PolarHBondContact O-NE2 2.89Å
61R95.2Very high97.6Very high206 Ų20649.7 Ų49.778%0.77727%0.272SS*.SBendtrans-115.6-12.3-179.7-66.4-172.9-69.6-89.40.5113.5D55 T59D55-R61 PolarHBondContact OD2-N 3.09Å; T59-R61 VanDerWaalsContact C-N 3.28Å; T59-R61 PolarHBondContact OG1-N 2.79Å
62G95.4Very high97.6Very high16 Ų1653.5 Ų53.517%0.16529%0.29CS..  trans-85.4-166.5-179.600000112.9D55 Q100D55-G62 WeakPolarHBondContact OD1-CA 3.36Å; D55-G62 PolarHBondContact OD2-N 3.21Å; G62-Q100 PolarHBondContact O-NE2 3.15Å
63G96.6Very high97.6Very high16 Ų1653.3 Ų53.317%0.16529%0.289CS..  trans91.4131.917800000114.5Y36 K70 S99Y36-G63 WeakPolarHBondContact OH-CA 3.41Å; G63-K70 PolarHBondContact O-NZ 3.23Å; G63-K70 VanDerWaalsContact O-NZ 3.09Å; G63-S99 WeakPolarHBondContact CA-OG 3.43Å
64S97.4Very high97.6Very high38 Ų3854.6 Ų54.627%0.26630%0.295SS..  trans-132.4154.6176.1-159.20000110.4Y36 G68 S99Y36-S64 PolarHBondContact OH-N 3.12Å; Y36-S64 VanDerWaalsContact OH-N 3.08Å; S64-G68 VanDerWaalsContact OG-C 3.3Å; S64-G68 PolarHBondContact OG-O 2.82Å; S64-S99 PolarHBondContact N-OG 2.8Å; S64-S99 WeakPolarHBondContact O-CB 3.46Å
65S98.5Very high97.6Very high6 Ų658.7 Ų58.74%0.04231%0.312CS..  trans-67.1168.917375.80000110.7N27 W67 G68 K69N27-S65 WeakPolarHBondContact OD1-CA 3.32Å; N27-S65 WeakPolarHBondContact OD1-CB 3.21Å; S65-W67 PolarHBondContact O-N 3.13Å; S65-W67 VanDerWaalsContact O-N 3.11Å; S65-W67 PolarHBondContact OG-N 3.31Å; S65-W67 VanDerWaalsContact OG-N 3.16Å; S65-G68 PolarHBondContact O-N 3.16Å; S65-K69 VanDerWaalsContact CB-O 3.31Å; S65-K69 WeakPolarHBondContact CB-O 3.41Å; S65-K69 PolarHBondContact OG-O 3.36Å
66I98.3Very high97.6Very high71 Ų7159.8 Ų59.836%0.36432%0.319SS..THydrogen-bonded Turntrans-57.6-25.4172.5-165.867.2000112.7N27 A30 L31 G68N27-I66 PolarHBondContact OD1-N 3.13Å; A30-I66 HydrophobicContact CB-CB 4.1Å; A30-I66 HydrophobicContact CB-CD1 4.03Å; A30-I66 HydrophobicContact CB-CG1 3.71Å; A30-I66 HydrophobicContact CB-CG2 4.27Å; L31-I66 HydrophobicContact CD2-CB 4.27Å; L31-I66 HydrophobicContact CD2-CD1 4.13Å; L31-I66 HydrophobicContact CG-CB 4.39Å; I66-G68 VanDerWaalsContact C-N 3.31Å; I66-G68 PolarHBondContact O-N 2.92Å
67W98.1Very high97.5Very high95 Ų9563 Ų6336%0.3633%0.328SS..THydrogen-bonded Turntrans-873.1179-50.4-71000113.7K23 E26 N27 S65 K69 F71K23-W67 HydrophobicContact CB-CH2 4.22Å; K23-W67 WeakPolarHBondContact O-CH2 3.42Å; E26-W67 HydrophobicContact CG-CZ2 4.31Å; N27-W67 HydrophobicContact CB-CH2 3.73Å; N27-W67 HydrophobicContact CB-CZ3 3.71Å; S65-W67 PolarHBondContact O-N 3.13Å; S65-W67 VanDerWaalsContact O-N 3.11Å; S65-W67 PolarHBondContact OG-N 3.31Å; S65-W67 VanDerWaalsContact OG-N 3.16Å; W67-K69 HydrophobicContact CB-CG 4.26Å; W67-K69 PolarHBondContact O-N 2.86Å; W67-K69 VanDerWaalsContact O-N 3.13Å; W67-F71 HydrophobicContact CE3-CB 4.24Å; W67-F71 HydrophobicContact CE3-CD1 4.17Å; W67-F71 HydrophobicContact CE3-CG 4.32Å; W67-F71 HydrophobicContact CZ3-CB 3.97Å; W67-F71 AromaticContact CZ3-CD1 3.72Å; W67-F71 HydrophobicContact CZ3-CD1 3.72Å; W67-F71 HydrophobicContact CZ3-CD2 4.21Å; W67-F71 HydrophobicContact CZ3-CE1 4.21Å; W67-F71 AromaticContact CZ3-CG 3.71Å; W67-F71 HydrophobicContact CZ3-CG 3.71Å
68G97.3Very high97.5Very high58 Ų5866.1 Ų66.160%0.59833%0.331SS*.SBendtrans70.93.2179.600000115.1S64 S65 I66S64-G68 VanDerWaalsContact OG-C 3.3Å; S64-G68 PolarHBondContact OG-O 2.82Å; S65-G68 PolarHBondContact O-N 3.16Å; I66-G68 VanDerWaalsContact C-N 3.31Å; I66-G68 PolarHBondContact O-N 2.92Å
69K97.3Very high97.6Very high146 Ų14666.9 Ų66.964%0.63533%0.333SS*.SBendtrans-133.7162.6178.963.6-178.4179.5-179.10111.2S65 W67S65-K69 VanDerWaalsContact CB-O 3.31Å; S65-K69 WeakPolarHBondContact CB-O 3.41Å; S65-K69 PolarHBondContact OG-O 3.36Å; W67-K69 HydrophobicContact CB-CG 4.26Å; W67-K69 PolarHBondContact O-N 2.86Å; W67-K69 VanDerWaalsContact O-N 3.13Å
70K98.3Very high97.7Very high97 Ų9768.4 Ų68.442%0.42233%0.333SS..  trans-69154172.7-56.5-54.4-172177.50111G63 T96 N97G63-K70 PolarHBondContact O-NZ 3.23Å; G63-K70 VanDerWaalsContact O-NZ 3.09Å; K70-T96 WeakPolarHBondContact CD-O 3.47Å; K70-N97 VanDerWaalsContact CA-O 3.24Å; K70-N97 WeakPolarHBondContact CA-O 3.32Å; K70-N97 WeakPolarHBondContact CD-O 3.5Å
71F98.7Very high97.8Very high8 Ų867.3 Ų67.34%0.03532%0.322CS..BIsolated β-bridgetrans-130.2163179.269.6-86000112.2T24 N27 W67 M89 N95 N97 G98T24-F71 HydrophobicContact CG2-CZ 4.46Å; N27-F71 HydrophobicContact CB-CE1 4.13Å; N27-F71 HydrophobicContact CB-CZ 4.11Å; N27-F71 WeakPolarHBondContact ND2-CE1 3.45Å; W67-F71 HydrophobicContact CE3-CB 4.24Å; W67-F71 HydrophobicContact CE3-CD1 4.17Å; W67-F71 HydrophobicContact CE3-CG 4.32Å; W67-F71 HydrophobicContact CZ3-CB 3.97Å; W67-F71 AromaticContact CZ3-CD1 3.72Å; W67-F71 HydrophobicContact CZ3-CD1 3.72Å; W67-F71 HydrophobicContact CZ3-CD2 4.21Å; W67-F71 HydrophobicContact CZ3-CE1 4.21Å; W67-F71 AromaticContact CZ3-CG 3.71Å; W67-F71 HydrophobicContact CZ3-CG 3.71Å; F71-M89 HydrophobicContact CE1-CE 4.29Å; F71-M89 HydrophobicContact CZ-CE 4.07Å; F71-N95 CarbonylContact O-C 3.52Å; F71-N97 HydrophobicContact CD1-CB 3.76Å; F71-N97 VanDerWaalsContact CD1-O 3.24Å; F71-N97 WeakPolarHBondContact CD1-O 3.21Å; F71-N97 HydrophobicContact CD2-CB 3.92Å; F71-N97 HydrophobicContact CE1-CB 3.44Å; F71-N97 VanDerWaalsContact CE1-CB 3.44Å; F71-N97 HydrophobicContact CE2-CB 3.59Å; F71-N97 HydrophobicContact CG-CB 4Å; F71-N97 HydrophobicContact CZ-CB 3.35Å; F71-N97 PolarHBondContact N-O 2.94Å; F71-N97 VanDerWaalsContact N-O 3.11Å; F71-N97 PolarHBondContact O-N 2.81Å; F71-N97 PolarHBondContact O-ND2 3.32Å; F71-G98 WeakPolarHBondContact CE1-O 3.37Å
72E98.6Very high97.9Very high81 Ų8160.5 Ų60.538%0.37931%0.306SS..  trans-63.8160.1-174.660.1-96.6-134.600114.5K23 N95 N97K23-E72 HydrophobicContact CD-CG 4.47Å; K23-E72 WeakPolarHBondContact CD-OE1 3.4Å; K23-E72 WeakPolarHBondContact CE-OE1 3.38Å; K23-E72 IonicContact NZ-OE1 2.76Å; K23-E72 PolarHBondContact NZ-OE1 3.12Å; K23-E72 IonicContact NZ-OE2 3.41Å; E72-N95 VanDerWaalsContact CA-OD1 3.27Å; E72-N95 WeakPolarHBondContact CA-OD1 3.41Å; E72-N95 HydrophobicContact CB-CB 4.44Å; E72-N95 WeakPolarHBondContact CB-OD1 3.46Å; E72-N97 PolarHBondContact O-ND2 3.37Å
73D98.7Very high98.1Very high19 Ų1962.6 Ų62.610%0.10232%0.315CS..  trans-79.1145.6170.5-63.8-54.7000111.7Y75 P94 N95 N97 T116D73-Y75 HydrophobicContact CB-CD1 4.39Å; D73-Y75 HydrophobicContact CB-CD2 4.15Å; D73-Y75 HydrophobicContact CB-CE1 3.83Å; D73-Y75 HydrophobicContact CB-CE2 3.54Å; D73-Y75 PolarHBondContact OD2-OH 3.42Å; D73-P94 WeakPolarHBondContact OD2-CA 3.24Å; D73-N95 PolarHBondContact N-OD1 3Å; D73-N95 PolarHBondContact OD2-N 3.15Å; D73-N97 WeakPolarHBondContact CA-ND2 3.32Å; D73-N97 PolarHBondContact OD1-ND2 3.32Å; D73-T116 WeakPolarHBondContact CA-OG1 3.24Å; D73-T116 WeakPolarHBondContact CB-OG1 3.34Å; D73-T116 PolarHBondContact OD1-OG1 2.87Å
74E98.5Very high98.2Very high28 Ų2864.9 Ų64.913%0.13132%0.319CS..  trans-120.675.5176.9-66.2177.5122.700110.2T21 P22 K23 T24 T116T21-E74 VanDerWaalsContact CA-OE2 3.3Å; T21-E74 WeakPolarHBondContact CA-OE2 3.32Å; T21-E74 WeakPolarHBondContact CB-OE2 3.48Å; T21-E74 HydrophobicContact CG2-CB 3.88Å; T21-E74 WeakPolarHBondContact CG2-O 3.32Å; P22-E74 WeakPolarHBondContact CD-OE1 3.34Å; P22-E74 WeakPolarHBondContact CG-OE1 3.4Å; K23-E74 WeakPolarHBondContact CB-OE1 3.43Å; K23-E74 PolarHBondContact N-OE1 2.8Å; K23-E74 PolarHBondContact N-OE2 2.88Å; T24-E74 VanDerWaalsContact CB-OE2 3.24Å; T24-E74 WeakPolarHBondContact CB-OE2 3.47Å; T24-E74 PolarHBondContact N-OE2 3.4Å; T24-E74 PolarHBondContact OG1-OE2 3.37Å; E74-T116 HydrophobicContact CB-CG2 3.93Å; E74-T116 PolarHBondContact N-OG1 3.08Å
75Y98.4Very high98.2Very high87 Ų8763 Ų6334%0.34131%0.306SS..  trans-74145.2-179.3-57.4-52.6000112.5D73 M113 K114D73-Y75 HydrophobicContact CB-CD1 4.39Å; D73-Y75 HydrophobicContact CB-CD2 4.15Å; D73-Y75 HydrophobicContact CB-CE1 3.83Å; D73-Y75 HydrophobicContact CB-CE2 3.54Å; D73-Y75 PolarHBondContact OD2-OH 3.42Å; Y75-M113 HydrophobicContact CG-CE 4.37Å; Y75-M113 HydrophobicContact CG-SD 4.36Å; Y75-K114 PolarHBondContact OH-O 3.38Å
76S97.8Very high98.2Very high22 Ų2263 Ų6315%0.15431%0.306CS..  trans-141134.4174.8-171.60000110.9Y78 L79S76-Y78 PolarHBondContact O-N 2.88Å; S76-Y78 VanDerWaalsContact O-N 3.14Å; S76-L79 PolarHBondContact O-N 2.84Å; S76-L79 VanDerWaalsContact O-N 3.1Å
77E97.4Very high98.3Very high136 Ų13659.7 Ų59.764%0.63629%0.289SS*.THydrogen-bonded Turntrans-62.2-20.2175.765.9-179.7167.700113.4K80E77-K80 WeakPolarHBondContact O-CE 3.21Å
78Y97.6Very high98.3Very high150 Ų15055.1 Ų55.159%0.58827%0.271SS*.THydrogen-bonded Turntrans-86.7-19.4178.9-58.8-84.1000112.8S76S76-Y78 PolarHBondContact O-N 2.88Å; S76-Y78 VanDerWaalsContact O-N 3.14Å
79L98.4Very high98.4Very high26 Ų2652.4 Ų52.414%0.13624%0.243CC..  trans-108.9101.1-174.1-58.1-177.4000109.6F17 R20 T21 S76 V117F17-L79 HydrophobicContact CB-CD1 4.33Å; F17-L79 HydrophobicContact CD2-CD1 3.97Å; F17-L79 HydrophobicContact CD2-CD2 3.55Å; F17-L79 HydrophobicContact CD2-CG 4.41Å; F17-L79 HydrophobicContact CE2-CD2 3.81Å; F17-L79 HydrophobicContact CG-CD2 4.26Å; R20-L79 HydrophobicContact CB-CD1 3.8Å; T21-L79 HydrophobicContact CG2-CD1 4.02Å; S76-L79 PolarHBondContact O-N 2.84Å; S76-L79 VanDerWaalsContact O-N 3.1Å; L79-V117 HydrophobicContact CB-CB 3.86Å; L79-V117 HydrophobicContact CB-CG1 3.87Å; L79-V117 WeakPolarHBondContact CD1-O 3.5Å
80K98.6Very high98.4Very high107 Ų10746 Ų4647%0.46522%0.217SC..  trans-127.7153.9-177-63.1-174.9-176.3175.50111.1E77 S82 D112E77-K80 WeakPolarHBondContact O-CE 3.21Å; K80-S82 PolarHBondContact O-N 2.82Å; K80-S82 PolarHBondContact O-OG 3.5Å; K80-D112 WeakPolarHBondContact CA-OD1 3.27Å
81H98.8Very high98.4Very high1 Ų142.5 Ų42.51%0.00520%0.203CC..SBendtrans-76.756.3172.9-51.583.2000110.2S88 F102 K107 Q108 L111 D112 V117H81-S88 PolarHBondContact NE2-OG 3.25Å; H81-S88 VanDerWaalsContact NE2-OG 3.1Å; H81-F102 AromaticContact NE2-CZ 3.89Å; H81-K107 CarbonylContact O-C 3.5Å; H81-K107 WeakPolarHBondContact O-CA 3.44Å; H81-Q108 HydrophobicContact CB-CB 4.05Å; H81-Q108 WeakPolarHBondContact CB-O 3.49Å; H81-Q108 PolarHBondContact O-N 3.45Å; H81-L111 PolarHBondContact CE1-O 2.93Å; H81-D112 IonicContact CE1-OD1 3.23Å; H81-D112 IonicContact CG-OD1 3.48Å; H81-D112 PolarHBondContact N-OD1 3.21Å; H81-D112 IonicContact ND1-OD1 3.82Å; H81-D112 PolarHBondContact ND1-OD1 3.13Å; H81-V117 WeakPolarHBondContact CE1-CG2 3.23Å
82S97.9Very high98.2Very high62 Ų6249.2 Ų49.243%0.43424%0.24SC..  trans-91.8-18.1-168.457.80000113.8K80 K107K80-S82 PolarHBondContact O-N 2.82Å; K80-S82 PolarHBondContact O-OG 3.5Å; S82-K107 WeakPolarHBondContact O-CB 3.4Å; S82-K107 WeakPolarHBondContact O-CG 3.23Å
83V98.3Very high98Very high60 Ų6046.5 Ų46.536%0.36423%0.234SC..SBendtrans-141.6164.5-173.4-63.10000110.7V86 T104V83-V86 HydrophobicContact CG2-CG2 3.84Å; V83-V86 WeakPolarHBondContact O-CG2 3.49Å; V83-T104 PolarHBondContact O-OG1 2.85Å
84R98.7Very high97.9Very high64 Ų6450.7 Ų50.724%0.24226%0.262CS..THydrogen-bonded Turntrans-61144.8169.4178.6175.9-175.382-4.4110.6Y105 L128 D129 E132R84-Y105 WeakPolarHBondContact CG-O 3.15Å; R84-Y105 VanDerWaalsContact NH1-CA 3.28Å; R84-Y105 VanDerWaalsContact NH1-CB 3.3Å; R84-Y105 VanDerWaalsContact NH1-CD1 3.35Å; R84-Y105 PolarHBondContact NH1-O 2.82Å; R84-L128 HydrophobicContact CG-CD2 4.1Å; R84-L128 PolarHBondContact NH2-O 2.95Å; R84-D129 IonicContact CZ-OD1 2.69Å; R84-D129 IonicContact NE-OD1 3.24Å; R84-D129 IonicContact NH2-OD1 2.91Å; R84-D129 PolarHBondContact NH2-OD1 3.3Å; R84-E132 IonicContact CZ-OE2 3.98Å; R84-E132 VanDerWaalsContact CZ-OE2 3.24Å; R84-E132 IonicContact NH1-OE2 2.85Å; R84-E132 PolarHBondContact NH1-OE2 3.21Å; R84-E132 IonicContact NH2-OE2 3.59Å; R84-E132 PolarHBondContact NH2-OE2 3.48Å
85G98.6Very high97.8Very high0 Ų053.6 Ų53.60%028%0.278CS..THydrogen-bonded Turntrans84.211.1174.700000114.7T104 K120 V121G85-T104 PolarHBondContact N-O 3.19Å; G85-K120 CarbonylContact O-C 3.59Å; G85-K120 WeakPolarHBondContact O-CA 3.42Å; G85-V121 PolarHBondContact O-N 3.08Å
86V98.9Very high97.8Very high6 Ų651.4 Ų51.44%0.03627%0.274CS..EExtended strand (participates in β ladder)trans-69.6132.7171.6176.10000109.3V83 I103 T104 V117V83-V86 HydrophobicContact CG2-CG2 3.84Å; V83-V86 WeakPolarHBondContact O-CG2 3.49Å; V86-I103 WeakPolarHBondContact O-CA 3.28Å; V86-T104 WeakPolarHBondContact CB-OG1 3.27Å; V86-T104 PolarHBondContact N-OG1 2.88Å; V86-T104 VanDerWaalsContact N-OG1 3.08Å; V86-T104 PolarHBondContact O-N 2.82Å; V86-T104 PolarHBondContact O-OG1 2.66Å; V86-T104 VanDerWaalsContact O-OG1 3.12Å; V86-V117 HydrophobicContact CG1-CB 4.35Å; V86-V117 HydrophobicContact CG1-CG1 3.49Å; V86-V117 VanDerWaalsContact CG1-CG1 3.49Å; V86-V117 HydrophobicContact CG1-CG2 3.95Å
87V98.9Very high97.9Very high0 Ų050.4 Ų50.40%027%0.267CS..EExtended strand (participates in β ladder)trans-108131.4-178.4-170.10000109.8I14 F101 F102 I103 F118 G119 V121I14-V87 HydrophobicContact CD1-CG1 4.48Å; I14-V87 HydrophobicContact CD1-CG2 4.14Å; I14-V87 HydrophobicContact CG1-CG2 4.22Å; I14-V87 HydrophobicContact CG2-CB 4.4Å; I14-V87 HydrophobicContact CG2-CG2 3.85Å; V87-F101 HydrophobicContact CG1-CD2 3.94Å; V87-F102 WeakPolarHBondContact CA-O 3.47Å; V87-I103 HydrophobicContact CG1-CG1 4.44Å; V87-I103 HydrophobicContact CG2-CG1 4.19Å; V87-I103 HydrophobicContact CG2-CG2 4.43Å; V87-F118 HydrophobicContact CG1-CE1 3.86Å; V87-F118 HydrophobicContact CG1-CE2 4.23Å; V87-F118 HydrophobicContact CG1-CZ 3.6Å; V87-F118 PolarHBondContact O-N 2.96Å; V87-F118 VanDerWaalsContact O-N 3.13Å; V87-G119 PolarHBondContact N-O 3.44Å; V87-G119 PolarHBondContact O-N 3.37Å; V87-V121 HydrophobicContact CG2-CG2 4.25Å
88S98.9Very high97.9Very high0 Ų044 Ų440%024%0.238CC..EExtended strand (participates in β ladder)trans-148.2151.9-172.7-55.90000112.6H81 F101 F102 T116 V117H81-S88 PolarHBondContact NE2-OG 3.25Å; H81-S88 VanDerWaalsContact NE2-OG 3.1Å; S88-F101 CarbonylContact O-C 3.55Å; S88-F101 WeakPolarHBondContact O-CA 3.36Å; S88-F101 WeakPolarHBondContact O-CB 3.38Å; S88-F102 VanDerWaalsContact CB-CZ 3.5Å; S88-F102 PolarHBondContact N-O 2.88Å; S88-F102 WeakPolarHBondContact O-CD1 3.46Å; S88-F102 PolarHBondContact O-N 2.85Å; S88-T116 CarbonylContact C-O 3.49Å; S88-T116 WeakPolarHBondContact CA-O 3.46Å; S88-T116 WeakPolarHBondContact CB-O 3.4Å; S88-V117 WeakPolarHBondContact OG-CA 3.47Å; S88-V117 WeakPolarHBondContact OG-CG2 3.3Å
89M98.8Very high98Very high0 Ų036.9 Ų36.90%021%0.21CC..EExtended strand (participates in β ladder)trans-70.7136.6175.9-66.7-58.9-64.700110.6T24 F71 N97 G98 Q100 F101 F102 Y115 T116 F118T24-M89 HydrophobicContact CG2-CG 3.41Å; T24-M89 VanDerWaalsContact CG2-CG 3.41Å; T24-M89 HydrophobicContact CG2-SD 3.85Å; F71-M89 HydrophobicContact CE1-CE 4.29Å; F71-M89 HydrophobicContact CZ-CE 4.07Å; M89-N97 HydrophobicContact CB-CB 4.49Å; M89-N97 VanDerWaalsContact CB-OD1 3.27Å; M89-N97 WeakPolarHBondContact CB-OD1 3.44Å; M89-N97 HydrophobicContact CE-CB 4.31Å; M89-G98 WeakPolarHBondContact CE-O 3.22Å; M89-Q100 WeakPolarHBondContact CE-O 3.31Å; M89-F101 HydrophobicContact SD-CB 4.34Å; M89-F102 WeakPolarHBondContact O-CE1 3.2Å; M89-Y115 WeakPolarHBondContact O-CD1 3.45Å; M89-T116 PolarHBondContact N-O 3.49Å; M89-F118 HydrophobicContact CG-CD1 3.89Å; M89-F118 HydrophobicContact CG-CE1 4Å; M89-F118 HydrophobicContact SD-CD1 4.1Å; M89-F118 HydrophobicContact SD-CE1 3.67Å; M89-F118 HydrophobicContact SD-CZ 4.29Å
90A98.4Very high98Very high12 Ų1236.5 Ų36.510%0.09921%0.207CC..  trans-82.8143.7166.700000109.9Q100 F102A90-Q100 HydrophobicContact CB-CB 3.86Å; A90-Q100 PolarHBondContact N-O 3.35Å; A90-F102 HydrophobicContact CB-CD1 4.19Å
91N96.8Very high98Very high23 Ų2331.4 Ų31.412%0.12319%0.185CC..  trans-145.6167.6-18071.838.6000111G93 T96 K114 Y115N91-G93 PolarHBondContact OD1-N 3.02Å; N91-T96 WeakPolarHBondContact CB-OG1 3.13Å; N91-K114 PolarHBondContact ND2-O 3.02Å; N91-Y115 WeakPolarHBondContact OD1-CE1 3.46Å
92N95.1Very high98Very high149 Ų14931.8 Ų31.880%0.79719%0.187SC*.SBendtrans-112.833.2174.7-68-39.4000111.1T96N92-T96 PolarHBondContact N-OG1 2.74Å
93G94.7Very high98.1Very high25 Ų2528.9 Ų28.926%0.25817%0.166SC..SBendtrans121.8175.7-172.400000112.9N91 N95 T96N91-G93 PolarHBondContact OD1-N 3.02Å; G93-N95 PolarHBondContact O-N 2.94Å; G93-T96 PolarHBondContact N-OG1 2.81Å; G93-T96 PolarHBondContact O-N 2.97Å; G93-T96 PolarHBondContact O-OG1 2.73Å
94P96.4Very high98.1Very high106 Ų10626 Ų2669%0.68815%0.149SC*.THydrogen-bonded Turntrans-54.9135.4-173.2-26.334.8000112.9D73 T96D73-P94 WeakPolarHBondContact OD2-CA 3.24Å; P94-T96 VanDerWaalsContact C-N 3.32Å; P94-T96 PolarHBondContact O-N 2.94Å
95N97.3Very high98.1Very high89 Ų8923.5 Ų23.548%0.47614%0.139SC..THydrogen-bonded Turntrans59.236175.5-53.3-45.1000114.6F71 E72 D73 G93F71-N95 CarbonylContact O-C 3.52Å; E72-N95 VanDerWaalsContact CA-OD1 3.27Å; E72-N95 WeakPolarHBondContact CA-OD1 3.41Å; E72-N95 HydrophobicContact CB-CB 4.44Å; E72-N95 WeakPolarHBondContact CB-OD1 3.46Å; D73-N95 PolarHBondContact N-OD1 3Å; D73-N95 PolarHBondContact OD2-N 3.15Å; G93-N95 PolarHBondContact O-N 2.94Å
96T98.1Very high98.1Very high42 Ų4224.3 Ų24.326%0.25815%0.148SC..  trans-114.627.2178.763.50000113.7K70 N91 N92 G93 P94K70-T96 WeakPolarHBondContact CD-O 3.47Å; N91-T96 WeakPolarHBondContact CB-OG1 3.13Å; N92-T96 PolarHBondContact N-OG1 2.74Å; G93-T96 PolarHBondContact N-OG1 2.81Å; G93-T96 PolarHBondContact O-N 2.97Å; G93-T96 PolarHBondContact O-OG1 2.73Å; P94-T96 VanDerWaalsContact C-N 3.32Å; P94-T96 PolarHBondContact O-N 2.94Å
97N98.6Very high98.1Very high0 Ų030.8 Ų30.80%018%0.175CC..BIsolated β-bridgetrans-65.3138.7179.6-61.2-56.1000111.1K70 F71 E72 D73 M89K70-N97 VanDerWaalsContact CA-O 3.24Å; K70-N97 WeakPolarHBondContact CA-O 3.32Å; K70-N97 WeakPolarHBondContact CD-O 3.5Å; F71-N97 HydrophobicContact CD1-CB 3.76Å; F71-N97 VanDerWaalsContact CD1-O 3.24Å; F71-N97 WeakPolarHBondContact CD1-O 3.21Å; F71-N97 HydrophobicContact CD2-CB 3.92Å; F71-N97 HydrophobicContact CE1-CB 3.44Å; F71-N97 VanDerWaalsContact CE1-CB 3.44Å; F71-N97 HydrophobicContact CE2-CB 3.59Å; F71-N97 HydrophobicContact CG-CB 4Å; F71-N97 HydrophobicContact CZ-CB 3.35Å; F71-N97 PolarHBondContact N-O 2.94Å; F71-N97 VanDerWaalsContact N-O 3.11Å; F71-N97 PolarHBondContact O-N 2.81Å; F71-N97 PolarHBondContact O-ND2 3.32Å; E72-N97 PolarHBondContact O-ND2 3.37Å; D73-N97 WeakPolarHBondContact CA-ND2 3.32Å; D73-N97 PolarHBondContact OD1-ND2 3.32Å; M89-N97 HydrophobicContact CB-CB 4.49Å; M89-N97 VanDerWaalsContact CB-OD1 3.27Å; M89-N97 WeakPolarHBondContact CB-OD1 3.44Å; M89-N97 HydrophobicContact CE-CB 4.31Å
98G98.6Very high98.1Very high2 Ų232 Ų322%0.02118%0.181CC..  trans-132.7-114.1179.700000111.1N27 F71 M89N27-G98 PolarHBondContact ND2-O 3.45Å; F71-G98 WeakPolarHBondContact CE1-O 3.37Å; M89-G98 WeakPolarHBondContact CE-O 3.22Å
99S98.8Very high98Very high0 Ų035.5 Ų35.50%020%0.204CC..SBendtrans-114.1-19.5174.1600000113.6Y36 Y37 G54 G63 S64Y36-S99 VanDerWaalsContact CE1-CB 3.45Å; Y37-S99 WeakPolarHBondContact CE1-O 2.97Å; Y37-S99 PolarHBondContact OH-O 3.31Å; Y37-S99 VanDerWaalsContact OH-O 3.07Å; G54-S99 CarbonylContact O-C 3.43Å; G54-S99 WeakPolarHBondContact O-CB 3.47Å; G54-S99 PolarHBondContact O-OG 3.03Å; G63-S99 WeakPolarHBondContact CA-OG 3.43Å; S64-S99 PolarHBondContact N-OG 2.8Å; S64-S99 WeakPolarHBondContact O-CB 3.46Å
100Q98.9Very high98Very high18 Ų1840.1 Ų40.18%0.08423%0.225CC..  trans-69.6136.7-177.5-67.4-169.950.300110.7H43 T53 D55 G60 G62 M89 A90H43-Q100 PolarHBondContact CE1-OE1 3.22Å; H43-Q100 PolarHBondContact NE2-OE1 2.94Å; T53-Q100 VanDerWaalsContact O-CA 3.31Å; T53-Q100 WeakPolarHBondContact O-CA 3.45Å; D55-Q100 HydrophobicContact CB-CG 3.86Å; G60-Q100 VanDerWaalsContact C-NE2 3.31Å; G60-Q100 PolarHBondContact O-NE2 2.89Å; G62-Q100 PolarHBondContact O-NE2 3.15Å; M89-Q100 WeakPolarHBondContact CE-O 3.31Å; A90-Q100 HydrophobicContact CB-CB 3.86Å; A90-Q100 PolarHBondContact N-O 3.35Å
101F98.9Very high98Very high0 Ų040 Ų400%022%0.223CC..EExtended strand (participates in β ladder)trans-142.4162.9177.267.8-89.3000110L5 F28 Y37 Q52 T53 V87 S88 M89 F118 I149L5-F101 HydrophobicContact CD1-CE2 4.2Å; L5-F101 HydrophobicContact CD1-CZ 4.1Å; F28-F101 HydrophobicContact CD2-CD1 4.41Å; F28-F101 AromaticContact CE2-CD1 3.99Å; F28-F101 HydrophobicContact CE2-CD1 3.99Å; F28-F101 AromaticContact CE2-CE1 3.78Å; F28-F101 HydrophobicContact CE2-CE1 3.78Å; F28-F101 HydrophobicContact CE2-CE2 4.48Å; F28-F101 HydrophobicContact CE2-CG 4.45Å; F28-F101 HydrophobicContact CE2-CZ 4.03Å; Y37-F101 HydrophobicContact CD1-CE1 4.23Å; Y37-F101 HydrophobicContact CE1-CD1 4.25Å; Y37-F101 AromaticContact CE1-CE1 3.94Å; Y37-F101 HydrophobicContact CE1-CE1 3.94Å; Y37-F101 HydrophobicContact CE2-CE1 4.46Å; Q52-F101 WeakPolarHBondContact CA-O 3.33Å; T53-F101 HydrophobicContact CG2-CD1 4.32Å; T53-F101 HydrophobicContact CG2-CD2 4.12Å; T53-F101 HydrophobicContact CG2-CE1 3.77Å; T53-F101 HydrophobicContact CG2-CE2 3.55Å; T53-F101 HydrophobicContact CG2-CG 4.48Å; T53-F101 HydrophobicContact CG2-CZ 3.35Å; T53-F101 PolarHBondContact N-O 2.81Å; T53-F101 PolarHBondContact O-N 3.48Å; T53-F101 VanDerWaalsContact O-N 3.15Å; V87-F101 HydrophobicContact CG1-CD2 3.94Å; S88-F101 CarbonylContact O-C 3.55Å; S88-F101 WeakPolarHBondContact O-CA 3.36Å; S88-F101 WeakPolarHBondContact O-CB 3.38Å; M89-F101 HydrophobicContact SD-CB 4.34Å; F101-F118 HydrophobicContact CB-CE1 4.07Å; F101-F118 HydrophobicContact CB-CZ 4.2Å; F101-F118 HydrophobicContact CG-CZ 4.47Å; F101-I149 HydrophobicContact CZ-CD1 4.32Å
102F98.9Very high98.1Very high9 Ų940.7 Ų40.74%0.03923%0.227CC..EExtended strand (participates in β ladder)trans-135.6157.6177.763.2-91.1000112M50 V51 Q52 H81 V87 S88 M89 A90 T104 L111 Y115M50-F102 HydrophobicContact CB-CD2 4.04Å; M50-F102 HydrophobicContact CG-CD2 4.26Å; M50-F102 HydrophobicContact SD-CB 3.85Å; M50-F102 HydrophobicContact SD-CG 4.37Å; V51-F102 CarbonylContact O-C 3.56Å; V51-F102 WeakPolarHBondContact O-CA 3.43Å; V51-F102 VanDerWaalsContact O-CB 3.27Å; V51-F102 WeakPolarHBondContact O-CB 3.44Å; Q52-F102 HydrophobicContact CB-CB 4.03Å; Q52-F102 HydrophobicContact CG-CB 4.28Å; H81-F102 AromaticContact NE2-CZ 3.89Å; V87-F102 WeakPolarHBondContact CA-O 3.47Å; S88-F102 VanDerWaalsContact CB-CZ 3.5Å; S88-F102 PolarHBondContact N-O 2.88Å; S88-F102 WeakPolarHBondContact O-CD1 3.46Å; S88-F102 PolarHBondContact O-N 2.85Å; M89-F102 WeakPolarHBondContact O-CE1 3.2Å; A90-F102 HydrophobicContact CB-CD1 4.19Å; F102-T104 HydrophobicContact CD2-CG2 4.14Å; F102-T104 HydrophobicContact CE2-CG2 3.89Å; F102-L111 HydrophobicContact CE2-CD1 3.94Å; F102-L111 HydrophobicContact CZ-CD1 4.19Å; F102-Y115 AromaticContact CE1-CD1 3.86Å; F102-Y115 HydrophobicContact CE1-CD1 3.86Å; F102-Y115 HydrophobicContact CE1-CE1 4.48Å; F102-Y115 AromaticContact CE1-CG 3.97Å; F102-Y115 HydrophobicContact CE1-CG 3.97Å; F102-Y115 HydrophobicContact CZ-CD1 4.28Å; F102-Y115 HydrophobicContact CZ-CD2 4.37Å; F102-Y115 AromaticContact CZ-CG 3.93Å; F102-Y115 HydrophobicContact CZ-CG 3.93Å
103I98.9Very high98.2Very high1 Ų139.5 Ų39.51%0.00522%0.218CC..EExtended strand (participates in β ladder)trans-118.3125.5175.4-49.1179000107.8I12 I14 M50 V51 V86 V87 V121 L128I12-I103 HydrophobicContact CD1-CD1 4.36Å; I12-I103 HydrophobicContact CG2-CD1 4.39Å; I14-I103 HydrophobicContact CD1-CD1 4.37Å; M50-I103 CarbonylContact C-O 3.53Å; M50-I103 WeakPolarHBondContact CA-O 3.49Å; M50-I103 VanDerWaalsContact CB-O 3.32Å; M50-I103 WeakPolarHBondContact CB-O 3.32Å; V51-I103 HydrophobicContact CG1-CB 4.09Å; V51-I103 PolarHBondContact N-O 3.43Å; V51-I103 PolarHBondContact O-N 3.4Å; V86-I103 WeakPolarHBondContact O-CA 3.28Å; V87-I103 HydrophobicContact CG1-CG1 4.44Å; V87-I103 HydrophobicContact CG2-CG1 4.19Å; V87-I103 HydrophobicContact CG2-CG2 4.43Å; I103-V121 HydrophobicContact CD1-CG2 4.42Å; I103-V121 HydrophobicContact CG2-CG2 3.76Å; I103-L128 HydrophobicContact CB-CD1 4.2Å; I103-L128 HydrophobicContact CG2-CD1 3.76Å; I103-L128 HydrophobicContact CG2-CD2 3.96Å
104T98.9Very high98.4Very high0 Ų044 Ų440%023%0.23CC..EExtended strand (participates in β ladder)trans-78.9141.8-178.953.80000112.3V83 G85 V86 F102 Q108 L111V83-T104 PolarHBondContact O-OG1 2.85Å; G85-T104 PolarHBondContact N-O 3.19Å; V86-T104 WeakPolarHBondContact CB-OG1 3.27Å; V86-T104 PolarHBondContact N-OG1 2.88Å; V86-T104 VanDerWaalsContact N-OG1 3.08Å; V86-T104 PolarHBondContact O-N 2.82Å; V86-T104 PolarHBondContact O-OG1 2.66Å; V86-T104 VanDerWaalsContact O-OG1 3.12Å; F102-T104 HydrophobicContact CD2-CG2 4.14Å; F102-T104 HydrophobicContact CE2-CG2 3.89Å; T104-Q108 HydrophobicContact CG2-CG 4.26Å; T104-L111 HydrophobicContact CG2-CD1 4.45Å
105Y98.8Very high98.5Very high11 Ų1142.1 Ų42.14%0.04321%0.21CC..SBendtrans-88.4-8.2174.6-69.8-46.9000113.7N45 I46 F49 V51 R84 L128 L131 E132N45-Y105 VanDerWaalsContact OD1-CE2 3.27Å; N45-Y105 WeakPolarHBondContact OD1-CE2 3.49Å; N45-Y105 PolarHBondContact OD1-OH 2.84Å; I46-Y105 WeakPolarHBondContact O-CD2 3.36Å; F49-Y105 PolarHBondContact O-N 3.21Å; V51-Y105 HydrophobicContact CB-CE2 4.1Å; V51-Y105 WeakPolarHBondContact CB-OH 3.31Å; V51-Y105 HydrophobicContact CG1-CE1 4.27Å; R84-Y105 WeakPolarHBondContact CG-O 3.15Å; R84-Y105 VanDerWaalsContact NH1-CA 3.28Å; R84-Y105 VanDerWaalsContact NH1-CB 3.3Å; R84-Y105 VanDerWaalsContact NH1-CD1 3.35Å; R84-Y105 PolarHBondContact NH1-O 2.82Å; Y105-L128 HydrophobicContact CD1-CD1 4.01Å; Y105-L128 HydrophobicContact CD1-CD2 4.28Å; Y105-L128 HydrophobicContact CD1-CG 3.82Å; Y105-L128 HydrophobicContact CE1-CD1 3.5Å; Y105-L128 HydrophobicContact CE1-CG 3.65Å; Y105-L128 WeakPolarHBondContact CE1-O 3.42Å; Y105-L131 VanDerWaalsContact OH-C 3.26Å; Y105-L131 WeakPolarHBondContact OH-CB 3.43Å; Y105-E132 WeakPolarHBondContact CB-OE1 3.39Å; Y105-E132 HydrophobicContact CD1-CB 4Å; Y105-E132 HydrophobicContact CD1-CG 4.17Å; Y105-E132 HydrophobicContact CD2-CB 4.39Å; Y105-E132 HydrophobicContact CD2-CG 3.93Å; Y105-E132 HydrophobicContact CE1-CB 3.59Å; Y105-E132 HydrophobicContact CE1-CG 4.15Å; Y105-E132 HydrophobicContact CE2-CB 4.02Å; Y105-E132 HydrophobicContact CE2-CG 3.91Å; Y105-E132 HydrophobicContact CG-CB 4.38Å; Y105-E132 HydrophobicContact CG-CG 4.05Å; Y105-E132 WeakPolarHBondContact OH-CA 3.2Å; Y105-E132 PolarHBondContact OH-N 2.89Å; Y105-E132 VanDerWaalsContact OH-N 3.16Å
106G98.2Very high98.6Very high17 Ų1737.9 Ų37.918%0.17519%0.187CC..SBendtrans-173.9-169179.900000111.8Q108G106-Q108 PolarHBondContact O-N 3.04Å
107K98.6Very high98.6Very high142 Ų14236.2 Ų36.262%0.61718%0.177SC*.  trans-67.4123.2179.7-175.8175-179.2-1770111H81 S82H81-K107 CarbonylContact O-C 3.5Å; H81-K107 WeakPolarHBondContact O-CA 3.44Å; S82-K107 WeakPolarHBondContact O-CB 3.4Å; S82-K107 WeakPolarHBondContact O-CG 3.23Å
108Q98.7Very high98.6Very high25 Ų2536.2 Ų36.212%0.11718%0.177CC..  trans-131.268.3-178.3-58.5-54.5-24.500112G48 F49 H81 T104 G106 H110 L111G48-Q108 PolarHBondContact O-NE2 2.97Å; G48-Q108 VanDerWaalsContact O-NE2 3.12Å; F49-Q108 VanDerWaalsContact CD2-CD 3.48Å; F49-Q108 HydrophobicContact CD2-CG 3.93Å; F49-Q108 HydrophobicContact CE2-CG 4.05Å; H81-Q108 HydrophobicContact CB-CB 4.05Å; H81-Q108 WeakPolarHBondContact CB-O 3.49Å; H81-Q108 PolarHBondContact O-N 3.45Å; T104-Q108 HydrophobicContact CG2-CG 4.26Å; G106-Q108 PolarHBondContact O-N 3.04Å; Q108-H110 PolarHBondContact O-N 3Å; Q108-H110 PolarHBondContact OE1-CE1 3.18Å; Q108-L111 HydrophobicContact CB-CB 4.49Å; Q108-L111 HydrophobicContact CB-CD1 3.53Å; Q108-L111 HydrophobicContact CB-CG 3.84Å; Q108-L111 HydrophobicContact CG-CD1 4.12Å; Q108-L111 WeakPolarHBondContact O-CB 3.23Å; Q108-L111 PolarHBondContact O-N 3.2Å
109P98.2Very high98.6Very high74 Ų7436.1 Ų36.148%0.48118%0.176SC..G310 helixtrans-65.3-20.2-169.929.3-33.7000113.2L111 D112P109-L111 PolarHBondContact O-N 2.75Å; P109-D112 WeakPolarHBondContact O-CB 3.43Å; P109-D112 PolarHBondContact O-N 3.35Å
110H98.3Very high98.6Very high98 Ų9840.1 Ų40.145%0.45419%0.194SC..G310 helixtrans-73.7-8.8178.266.4-95.8000113.8F49 Q108 K114F49-H110 AromaticContact CE2-CE1 3.79Å; F49-H110 AromaticContact CE2-NE2 3.54Å; F49-H110 AromaticContact CZ-NE2 4Å; Q108-H110 PolarHBondContact O-N 3Å; Q108-H110 PolarHBondContact OE1-CE1 3.18Å; H110-K114 WeakPolarHBondContact O-CD 3.35Å; H110-K114 WeakPolarHBondContact O-CE 3.38Å; H110-K114 PolarHBondContact O-NZ 3.08Å
111L98.5Very high98.6Very high9 Ų939.7 Ų39.75%0.04719%0.192CC..G310 helixtrans-91.8-15.6174.7-57.3-177.5000112.5F49 H81 F102 T104 Q108 P109 K114 Y115F49-L111 HydrophobicContact CE2-CD1 4Å; F49-L111 HydrophobicContact CE2-CD2 4.38Å; F49-L111 HydrophobicContact CE2-CG 4.47Å; F49-L111 HydrophobicContact CZ-CD1 4.29Å; F49-L111 HydrophobicContact CZ-CD2 4.2Å; H81-L111 PolarHBondContact CE1-O 2.93Å; F102-L111 HydrophobicContact CE2-CD1 3.94Å; F102-L111 HydrophobicContact CZ-CD1 4.19Å; T104-L111 HydrophobicContact CG2-CD1 4.45Å; Q108-L111 HydrophobicContact CB-CB 4.49Å; Q108-L111 HydrophobicContact CB-CD1 3.53Å; Q108-L111 HydrophobicContact CB-CG 3.84Å; Q108-L111 HydrophobicContact CG-CD1 4.12Å; Q108-L111 WeakPolarHBondContact O-CB 3.23Å; Q108-L111 PolarHBondContact O-N 3.2Å; P109-L111 PolarHBondContact O-N 2.75Å; L111-K114 PolarHBondContact O-N 3.26Å; L111-K114 VanDerWaalsContact O-N 3.16Å; L111-Y115 HydrophobicContact CB-CD2 3.91Å; L111-Y115 HydrophobicContact CB-CE2 4.46Å; L111-Y115 HydrophobicContact CD2-CD2 3.83Å; L111-Y115 HydrophobicContact CD2-CE2 3.54Å; L111-Y115 HydrophobicContact CG-CD2 4.38Å; L111-Y115 PolarHBondContact O-N 3.13Å
112D98.1Very high98.6Very high38 Ų3843.7 Ų43.720%0.20321%0.212CC..THydrogen-bonded Turntrans-60.3139.5179.4-65.3-14.6000110.6K80 H81 P109 K114K80-D112 WeakPolarHBondContact CA-OD1 3.27Å; H81-D112 IonicContact CE1-OD1 3.23Å; H81-D112 IonicContact CG-OD1 3.48Å; H81-D112 PolarHBondContact N-OD1 3.21Å; H81-D112 IonicContact ND1-OD1 3.82Å; H81-D112 PolarHBondContact ND1-OD1 3.13Å; P109-D112 WeakPolarHBondContact O-CB 3.43Å; P109-D112 PolarHBondContact O-N 3.35Å; D112-K114 PolarHBondContact O-N 2.83Å; D112-K114 VanDerWaalsContact O-N 3.13Å
113M97.8Very high98.5Very high123 Ų12348 Ų4861%0.60624%0.236SC*.THydrogen-bonded Turntrans5916.5-176.2-51.2-62.7-76.400115Y75Y75-M113 HydrophobicContact CG-CE 4.37Å; Y75-M113 HydrophobicContact CG-SD 4.36Å
114K98.3Very high98.5Very high119 Ų11948.1 Ų48.152%0.51724%0.238SC..THydrogen-bonded Turntrans-120.1-27173-61.4-178.3-172.8162.80113.4Y75 N91 H110 L111 D112Y75-K114 PolarHBondContact OH-O 3.38Å; N91-K114 PolarHBondContact ND2-O 3.02Å; H110-K114 WeakPolarHBondContact O-CD 3.35Å; H110-K114 WeakPolarHBondContact O-CE 3.38Å; H110-K114 PolarHBondContact O-NZ 3.08Å; L111-K114 PolarHBondContact O-N 3.26Å; L111-K114 VanDerWaalsContact O-N 3.16Å; D112-K114 PolarHBondContact O-N 2.83Å; D112-K114 VanDerWaalsContact O-N 3.13Å
115Y98.8Very high98.4Very high67 Ų6752 Ų5226%0.26326%0.258SS..SBendtrans-128.8138.5179.1-60.6-82.6000109.3M89 N91 F102 L111 V117M89-Y115 WeakPolarHBondContact O-CD1 3.45Å; N91-Y115 WeakPolarHBondContact OD1-CE1 3.46Å; F102-Y115 AromaticContact CE1-CD1 3.86Å; F102-Y115 HydrophobicContact CE1-CD1 3.86Å; F102-Y115 HydrophobicContact CE1-CE1 4.48Å; F102-Y115 AromaticContact CE1-CG 3.97Å; F102-Y115 HydrophobicContact CE1-CG 3.97Å; F102-Y115 HydrophobicContact CZ-CD1 4.28Å; F102-Y115 HydrophobicContact CZ-CD2 4.37Å; F102-Y115 AromaticContact CZ-CG 3.93Å; F102-Y115 HydrophobicContact CZ-CG 3.93Å; L111-Y115 HydrophobicContact CB-CD2 3.91Å; L111-Y115 HydrophobicContact CB-CE2 4.46Å; L111-Y115 HydrophobicContact CD2-CD2 3.83Å; L111-Y115 HydrophobicContact CD2-CE2 3.54Å; L111-Y115 HydrophobicContact CG-CD2 4.38Å; L111-Y115 PolarHBondContact O-N 3.13Å; Y115-V117 PolarHBondContact O-N 3.44Å
116T98.8Very high98.4Very high0 Ų057.3 Ų57.30%028%0.283CS..  trans-75.9107.2-179.8-63.80000109.6T21 T24 D73 E74 S88 M89T21-T116 HydrophobicContact CG2-CG2 4.04Å; T24-T116 HydrophobicContact CG2-CG2 4.23Å; T24-T116 WeakPolarHBondContact OG1-CG2 3.13Å; D73-T116 WeakPolarHBondContact CA-OG1 3.24Å; D73-T116 WeakPolarHBondContact CB-OG1 3.34Å; D73-T116 PolarHBondContact OD1-OG1 2.87Å; E74-T116 HydrophobicContact CB-CG2 3.93Å; E74-T116 PolarHBondContact N-OG1 3.08Å; S88-T116 CarbonylContact C-O 3.49Å; S88-T116 WeakPolarHBondContact CA-O 3.46Å; S88-T116 WeakPolarHBondContact CB-O 3.4Å; M89-T116 PolarHBondContact N-O 3.49Å
117V98.9Very high98.4Very high8 Ų856.8 Ų56.85%0.04828%0.277CS..EExtended strand (participates in β ladder)trans-75.9120.6170.9176.70000108.4T21 L79 H81 V86 S88 Y115T21-V117 VanDerWaalsContact CG2-O 3.31Å; T21-V117 WeakPolarHBondContact CG2-O 3.3Å; L79-V117 HydrophobicContact CB-CB 3.86Å; L79-V117 HydrophobicContact CB-CG1 3.87Å; L79-V117 WeakPolarHBondContact CD1-O 3.5Å; H81-V117 WeakPolarHBondContact CE1-CG2 3.23Å; V86-V117 HydrophobicContact CG1-CB 4.35Å; V86-V117 HydrophobicContact CG1-CG1 3.49Å; V86-V117 VanDerWaalsContact CG1-CG1 3.49Å; V86-V117 HydrophobicContact CG1-CG2 3.95Å; S88-V117 WeakPolarHBondContact OG-CA 3.47Å; S88-V117 WeakPolarHBondContact OG-CG2 3.3Å; Y115-V117 PolarHBondContact O-N 3.44Å
118F98.8Very high98.4Very high0 Ų050 Ų500%025%0.247CC..EExtended strand (participates in β ladder)trans-128.2-3.3-175.973.1-89.8000114V16 F17 T21 T24 F28 V87 M89 F101V16-F118 WeakPolarHBondContact CA-O 3.48Å; V16-F118 HydrophobicContact CG1-CD2 4.25Å; V16-F118 HydrophobicContact CG1-CE2 4.3Å; F17-F118 PolarHBondContact N-O 2.93Å; T21-F118 HydrophobicContact CG2-CB 4.45Å; T21-F118 WeakPolarHBondContact OG1-CB 3.19Å; T24-F118 HydrophobicContact CG2-CB 3.46Å; T24-F118 VanDerWaalsContact CG2-CB 3.46Å; T24-F118 HydrophobicContact CG2-CD1 3.66Å; T24-F118 HydrophobicContact CG2-CD2 4.2Å; T24-F118 HydrophobicContact CG2-CE1 4.44Å; T24-F118 HydrophobicContact CG2-CG 3.51Å; F28-F118 HydrophobicContact CB-CE2 4Å; F28-F118 AromaticContact CD1-CE2 3.77Å; F28-F118 HydrophobicContact CD1-CE2 3.77Å; F28-F118 AromaticContact CD2-CE2 3.75Å; F28-F118 HydrophobicContact CD2-CE2 3.75Å; F28-F118 AromaticContact CD2-CZ 3.74Å; F28-F118 HydrophobicContact CD2-CZ 3.74Å; F28-F118 HydrophobicContact CE1-CE2 4.12Å; F28-F118 HydrophobicContact CE2-CE2 4.14Å; F28-F118 HydrophobicContact CE2-CZ 4.03Å; F28-F118 HydrophobicContact CG-CD2 4.46Å; F28-F118 AromaticContact CG-CE2 3.55Å; F28-F118 HydrophobicContact CG-CE2 3.55Å; F28-F118 HydrophobicContact CG-CZ 4.03Å; F28-F118 HydrophobicContact CZ-CE2 4.3Å; V87-F118 HydrophobicContact CG1-CE1 3.86Å; V87-F118 HydrophobicContact CG1-CE2 4.23Å; V87-F118 HydrophobicContact CG1-CZ 3.6Å; V87-F118 PolarHBondContact O-N 2.96Å; V87-F118 VanDerWaalsContact O-N 3.13Å; M89-F118 HydrophobicContact CG-CD1 3.89Å; M89-F118 HydrophobicContact CG-CE1 4Å; M89-F118 HydrophobicContact SD-CD1 4.1Å; M89-F118 HydrophobicContact SD-CE1 3.67Å; M89-F118 HydrophobicContact SD-CZ 4.29Å; F101-F118 HydrophobicContact CB-CE1 4.07Å; F101-F118 HydrophobicContact CB-CZ 4.2Å; F101-F118 HydrophobicContact CG-CZ 4.47Å
119G98.6Very high98.4Very high0 Ų051.9 Ų51.90%026%0.258CS..EExtended strand (participates in β ladder)trans-166.8179179.900000114.2E15 V87E15-G119 CarbonylContact O-C 3.54Å; E15-G119 WeakPolarHBondContact O-CA 3.49Å; V87-G119 PolarHBondContact N-O 3.44Å; V87-G119 PolarHBondContact O-N 3.37Å
120K98.8Very high98.4Very high84 Ų8452.7 Ų52.737%0.36526%0.255SS..EExtended strand (participates in β ladder)trans-148.4141.6178.8-172.7-178.7173.4-1730110.7I14 E15 F17 G85 I122I14-K120 CarbonylContact C-O 3.58Å; I14-K120 WeakPolarHBondContact CA-O 3.48Å; E15-K120 PolarHBondContact N-O 3.41Å; E15-K120 PolarHBondContact O-N 3.4Å; F17-K120 HydrophobicContact CE2-CB 4.24Å; F17-K120 HydrophobicContact CZ-CB 3.66Å; G85-K120 CarbonylContact O-C 3.59Å; G85-K120 WeakPolarHBondContact O-CA 3.42Å; K120-I122 PolarHBondContact O-N 2.93Å
121V98.8Very high98.4Very high8 Ų848 Ų485%0.04823%0.234CC..EExtended strand (participates in β ladder)trans-65.7123.1168.8-179.60000109I12 K13 I14 G85 V87 I103 D123 L125I12-V121 HydrophobicContact CG2-CB 4.43Å; I12-V121 HydrophobicContact CG2-CG1 3.89Å; I12-V121 HydrophobicContact CG2-CG2 3.72Å; K13-V121 CarbonylContact O-C 3.48Å; K13-V121 WeakPolarHBondContact O-CA 3.34Å; I14-V121 HydrophobicContact CG1-CG2 4.39Å; G85-V121 PolarHBondContact O-N 3.08Å; V87-V121 HydrophobicContact CG2-CG2 4.25Å; I103-V121 HydrophobicContact CD1-CG2 4.42Å; I103-V121 HydrophobicContact CG2-CG2 3.76Å; V121-D123 WeakPolarHBondContact CG1-O 3.4Å; V121-L125 HydrophobicContact CB-CD2 4.4Å; V121-L125 HydrophobicContact CG1-CD2 3.9Å; V121-L125 HydrophobicContact CG1-CG 4.42Å
122I98.3Very high98.4Very high84 Ų8449 Ų4943%0.43124%0.238SC..EExtended strand (participates in β ladder)trans-112.8-17.2-179.557.2163.9000113K13 E15 K120K13-I122 HydrophobicContact CB-CG1 4.11Å; K13-I122 HydrophobicContact CD-CD1 3.97Å; K13-I122 HydrophobicContact CD-CG1 4.21Å; K13-I122 HydrophobicContact CG-CD1 4.04Å; K13-I122 HydrophobicContact CG-CG1 3.96Å; K13-I122 PolarHBondContact O-N 3.23Å; E15-I122 HydrophobicContact CB-CD1 4.17Å; E15-I122 HydrophobicContact CB-CG1 4.42Å; E15-I122 HydrophobicContact CB-CG2 3.66Å; K120-I122 PolarHBondContact O-N 2.93Å
123D98.4Very high98.4Very high99 Ų9953.3 Ų53.353%0.52926%0.255SS..EExtended strand (participates in β ladder)trans-155.1155.1176.9-165.119.1000109.7K13 V121K13-D123 HydrophobicContact CB-CB 3.71Å; K13-D123 HydrophobicContact CD-CB 4.23Å; K13-D123 PolarHBondContact N-O 3.49Å; V121-D123 WeakPolarHBondContact CG1-O 3.4Å
124G97.6Very high98.4Very high5 Ų549.4 Ų49.45%0.05224%0.236CC..  trans79.237.8-175.900000114.4D11 E126 T127 L128D11-G124 WeakPolarHBondContact O-CA 3.24Å; G124-E126 VanDerWaalsContact C-N 3.26Å; G124-E126 WeakPolarHBondContact CA-OE2 3.28Å; G124-E126 PolarHBondContact O-N 2.9Å; G124-T127 WeakPolarHBondContact O-CB 3.44Å; G124-T127 PolarHBondContact O-N 3.45Å; G124-L128 PolarHBondContact O-N 3.47Å
125L97.8Very high98.4Very high82 Ų8247.7 Ų47.743%0.42924%0.238SC..Hα-helixtrans-67.1-28.8175.7-76.1175.5000112.3V121 T127 L128 D129V121-L125 HydrophobicContact CB-CD2 4.4Å; V121-L125 HydrophobicContact CG1-CD2 3.9Å; V121-L125 HydrophobicContact CG1-CG 4.42Å; L125-T127 VanDerWaalsContact C-N 3.29Å; L125-T127 PolarHBondContact O-N 3.36Å; L125-L128 HydrophobicContact CD2-CD2 4.31Å; L125-L128 CarbonylContact O-C 3.51Å; L125-L128 WeakPolarHBondContact O-CA 3.46Å; L125-L128 VanDerWaalsContact O-CB 3.32Å; L125-L128 WeakPolarHBondContact O-CB 3.37Å; L125-L128 PolarHBondContact O-N 3.42Å; L125-L128 VanDerWaalsContact O-N 3.09Å; L125-D129 PolarHBondContact O-N 3.29Å
126E98.1Very high98.4Very high121 Ų12146.5 Ų46.557%0.56524%0.237SC*.Hα-helixtrans-59.9-38.7172.162.2-85.9-148.300111.8G124 L128 D129 E130G124-E126 VanDerWaalsContact C-N 3.26Å; G124-E126 WeakPolarHBondContact CA-OE2 3.28Å; G124-E126 PolarHBondContact O-N 2.9Å; E126-L128 VanDerWaalsContact C-N 3.28Å; E126-L128 PolarHBondContact O-N 3.09Å; E126-D129 WeakPolarHBondContact O-CB 3.49Å; E126-D129 PolarHBondContact O-N 3.12Å; E126-D129 VanDerWaalsContact O-N 3.15Å; E126-E130 PolarHBondContact O-N 3.02Å
127T98.5Very high98.4Very high6 Ų649.6 Ų49.64%0.03725%0.254CS..Hα-helixtrans-64.6-37.5174-51.80000110.6V9 G10 D11 I12 G124 L125 D129 E130 L131V9-T127 HydrophobicContact CG2-CG2 3.97Å; G10-T127 VanDerWaalsContact C-CG2 3.49Å; D11-T127 PolarHBondContact N-OG1 3.15Å; D11-T127 WeakPolarHBondContact O-CB 3.41Å; D11-T127 PolarHBondContact O-OG1 3.09Å; I12-T127 HydrophobicContact CD1-CG2 3.92Å; I12-T127 HydrophobicContact CG1-CG2 3.6Å; G124-T127 WeakPolarHBondContact O-CB 3.44Å; G124-T127 PolarHBondContact O-N 3.45Å; L125-T127 VanDerWaalsContact C-N 3.29Å; L125-T127 PolarHBondContact O-N 3.36Å; T127-D129 VanDerWaalsContact C-N 3.32Å; T127-E130 PolarHBondContact O-N 2.68Å; T127-L131 WeakPolarHBondContact O-CG 3.24Å; T127-L131 PolarHBondContact O-N 3.45Å
128L98.1Very high98.3Very high0 Ų057.4 Ų57.40%029%0.29CS..Hα-helixtrans-67.6-34.2175.2-164.464.5000111.6V51 R84 I103 Y105 G124 L125 E126 L131 E132V51-L128 HydrophobicContact CG1-CD1 4.19Å; R84-L128 HydrophobicContact CG-CD2 4.1Å; R84-L128 PolarHBondContact NH2-O 2.95Å; I103-L128 HydrophobicContact CB-CD1 4.2Å; I103-L128 HydrophobicContact CG2-CD1 3.76Å; I103-L128 HydrophobicContact CG2-CD2 3.96Å; Y105-L128 HydrophobicContact CD1-CD1 4.01Å; Y105-L128 HydrophobicContact CD1-CD2 4.28Å; Y105-L128 HydrophobicContact CD1-CG 3.82Å; Y105-L128 HydrophobicContact CE1-CD1 3.5Å; Y105-L128 HydrophobicContact CE1-CG 3.65Å; Y105-L128 WeakPolarHBondContact CE1-O 3.42Å; G124-L128 PolarHBondContact O-N 3.47Å; L125-L128 HydrophobicContact CD2-CD2 4.31Å; L125-L128 CarbonylContact O-C 3.51Å; L125-L128 WeakPolarHBondContact O-CA 3.46Å; L125-L128 VanDerWaalsContact O-CB 3.32Å; L125-L128 WeakPolarHBondContact O-CB 3.37Å; L125-L128 PolarHBondContact O-N 3.42Å; L125-L128 VanDerWaalsContact O-N 3.09Å; E126-L128 VanDerWaalsContact C-N 3.28Å; E126-L128 PolarHBondContact O-N 3.09Å; L128-L131 HydrophobicContact CD1-CD1 4.34Å; L128-E132 WeakPolarHBondContact O-CB 3.48Å; L128-E132 PolarHBondContact O-N 2.91Å
129D98.5Very high98.2Very high65 Ų6566.5 Ų66.535%0.34833%0.329SS..Hα-helixtrans-66.6-39.7172.2-65.4-17.7000112R84 L125 E126 T127 E132 K133R84-D129 IonicContact CZ-OD1 2.69Å; R84-D129 IonicContact NE-OD1 3.24Å; R84-D129 IonicContact NH2-OD1 2.91Å; R84-D129 PolarHBondContact NH2-OD1 3.3Å; L125-D129 PolarHBondContact O-N 3.29Å; E126-D129 WeakPolarHBondContact O-CB 3.49Å; E126-D129 PolarHBondContact O-N 3.12Å; E126-D129 VanDerWaalsContact O-N 3.15Å; T127-D129 VanDerWaalsContact C-N 3.32Å; D129-E132 PolarHBondContact O-N 3.07Å; D129-K133 WeakPolarHBondContact O-CD 3.38Å; D129-K133 VanDerWaalsContact O-CG 3.26Å; D129-K133 WeakPolarHBondContact O-CG 2.98Å; D129-K133 PolarHBondContact O-N 2.93Å
130E98.6Very high98.1Very high90 Ų9070.5 Ų70.542%0.42135%0.354SS..Hα-helixtrans-66.1-43.8175.3-69.2-51112.300111.7V9 E126 T127 E132 K133 L134V9-E130 HydrophobicContact CB-CB 4.35Å; E126-E130 PolarHBondContact O-N 3.02Å; T127-E130 PolarHBondContact O-N 2.68Å; E130-E132 VanDerWaalsContact C-N 3.29Å; E130-E132 PolarHBondContact O-N 2.95Å; E130-K133 PolarHBondContact O-N 3.39Å; E130-K133 IonicContact OE1-NZ 2.7Å; E130-K133 PolarHBondContact OE1-NZ 3.22Å; E130-L134 WeakPolarHBondContact O-CG 3.27Å; E130-L134 PolarHBondContact O-N 2.75Å
131L98.6Very high98.1Very high0 Ų071.1 Ų71.10%035%0.354CS..Hα-helixtrans-56.1-43.9172.4-73.6173.1000111.4V9 I12 F42 N45 V51 Y105 T127 L128 K133 L134 V147V9-L131 HydrophobicContact CG2-CD2 3.72Å; V9-L131 HydrophobicContact CG2-CG 3.9Å; I12-L131 HydrophobicContact CD1-CD1 3.65Å; F42-L131 HydrophobicContact CD2-CD2 3.91Å; F42-L131 HydrophobicContact CE1-CD1 4.23Å; F42-L131 HydrophobicContact CE2-CD1 4.43Å; F42-L131 HydrophobicContact CE2-CD2 4.07Å; F42-L131 HydrophobicContact CG-CD2 4.26Å; F42-L131 HydrophobicContact CZ-CD1 4.11Å; N45-L131 PolarHBondContact ND2-O 3.3Å; V51-L131 HydrophobicContact CG1-CD1 4.39Å; Y105-L131 VanDerWaalsContact OH-C 3.26Å; Y105-L131 WeakPolarHBondContact OH-CB 3.43Å; T127-L131 WeakPolarHBondContact O-CG 3.24Å; T127-L131 PolarHBondContact O-N 3.45Å; L128-L131 HydrophobicContact CD1-CD1 4.34Å; L131-K133 VanDerWaalsContact C-N 3.28Å; L131-K133 PolarHBondContact O-N 2.95Å; L131-L134 HydrophobicContact CD2-CD1 3.99Å; L131-L134 WeakPolarHBondContact O-CB 3.24Å; L131-L134 WeakPolarHBondContact O-CG 3.47Å; L131-L134 PolarHBondContact O-N 2.65Å; L131-V147 HydrophobicContact CD2-CG1 3.86Å
132E98.7Very high98.1Very high31 Ų3174.6 Ų74.615%0.14537%0.367CS..Hα-helixtrans-67.6-26.6-176.7-171.3164.9-164.200113.8K47 G48 R84 Y105 L128 D129 E130K47-E132 HydrophobicContact CB-CG 4.3Å; K47-E132 HydrophobicContact CG-CG 3.83Å; G48-E132 WeakPolarHBondContact CA-OE1 3.39Å; G48-E132 PolarHBondContact N-OE1 3.09Å; R84-E132 IonicContact CZ-OE2 3.98Å; R84-E132 VanDerWaalsContact CZ-OE2 3.24Å; R84-E132 IonicContact NH1-OE2 2.85Å; R84-E132 PolarHBondContact NH1-OE2 3.21Å; R84-E132 IonicContact NH2-OE2 3.59Å; R84-E132 PolarHBondContact NH2-OE2 3.48Å; Y105-E132 WeakPolarHBondContact CB-OE1 3.39Å; Y105-E132 HydrophobicContact CD1-CB 4Å; Y105-E132 HydrophobicContact CD1-CG 4.17Å; Y105-E132 HydrophobicContact CD2-CB 4.39Å; Y105-E132 HydrophobicContact CD2-CG 3.93Å; Y105-E132 HydrophobicContact CE1-CB 3.59Å; Y105-E132 HydrophobicContact CE1-CG 4.15Å; Y105-E132 HydrophobicContact CE2-CB 4.02Å; Y105-E132 HydrophobicContact CE2-CG 3.91Å; Y105-E132 HydrophobicContact CG-CB 4.38Å; Y105-E132 HydrophobicContact CG-CG 4.05Å; Y105-E132 WeakPolarHBondContact OH-CA 3.2Å; Y105-E132 PolarHBondContact OH-N 2.89Å; Y105-E132 VanDerWaalsContact OH-N 3.16Å; L128-E132 WeakPolarHBondContact O-CB 3.48Å; L128-E132 PolarHBondContact O-N 2.91Å; D129-E132 PolarHBondContact O-N 3.07Å; E130-E132 VanDerWaalsContact C-N 3.29Å; E130-E132 PolarHBondContact O-N 2.95Å
133K98.2Very high98.1Very high127 Ų12770.9 Ų70.955%0.55235%0.348SS*.Hα-helixtrans-85.1-12.2180-67.7167.1-159.1162.60113.5D129 E130 L131D129-K133 WeakPolarHBondContact O-CD 3.38Å; D129-K133 VanDerWaalsContact O-CG 3.26Å; D129-K133 WeakPolarHBondContact O-CG 2.98Å; D129-K133 PolarHBondContact O-N 2.93Å; E130-K133 PolarHBondContact O-N 3.39Å; E130-K133 IonicContact OE1-NZ 2.7Å; E130-K133 PolarHBondContact OE1-NZ 3.22Å; L131-K133 VanDerWaalsContact C-N 3.28Å; L131-K133 PolarHBondContact O-N 2.95Å
134L98.1Very high98.1Very high41 Ų4171.4 Ų71.422%0.21535%0.351CS..SBendtrans-56133.4-176-69.6173.5000111.6E130 L131 V136 V147E130-L134 WeakPolarHBondContact O-CG 3.27Å; E130-L134 PolarHBondContact O-N 2.75Å; L131-L134 HydrophobicContact CD2-CD1 3.99Å; L131-L134 WeakPolarHBondContact O-CB 3.24Å; L131-L134 WeakPolarHBondContact O-CG 3.47Å; L131-L134 PolarHBondContact O-N 2.65Å; L134-V136 PolarHBondContact O-N 3.44Å; L134-V147 HydrophobicContact CD1-CB 4.3Å; L134-V147 HydrophobicContact CD1-CG2 3.63Å; L134-V147 HydrophobicContact CD2-CG2 4.36Å
135P98.4Very high98.1Very high84 Ų8477.1 Ų77.155%0.54538%0.38SS..  trans-59.4130.9168.7-24.234.8000110.9P143 L144P135-P143 WeakPolarHBondContact O-CA 3.2Å; P135-L144 HydrophobicContact CB-CD1 3.78Å; P135-L144 HydrophobicContact CB-CG 4.19Å; P135-L144 PolarHBondContact O-N 3.38Å
136V98.6Very high98.1Very high41 Ų4177.1 Ų77.125%0.24838%0.38CS..BIsolated β-bridgetrans-124.1157.8179.3-60.50000111N45 L134 E138 R142 P143N45-V136 HydrophobicContact CB-CG1 3.96Å; L134-V136 PolarHBondContact O-N 3.44Å; V136-E138 PolarHBondContact O-N 3.11Å; V136-R142 CarbonylContact C-O 3.58Å; V136-R142 VanDerWaalsContact CA-O 3.32Å; V136-R142 WeakPolarHBondContact CA-O 3.38Å; V136-P143 HydrophobicContact CG1-CG 4.39Å
137N98.1Very high98.1Very high66 Ų6671.7 Ų71.735%0.35336%0.356SS..  trans-66.6123.8163.9-177.5-68.5000109.6K139 T140 Y141 R142 L144N137-K139 PolarHBondContact O-N 2.88Å; N137-K139 WeakPolarHBondContact OD1-CB 3.21Å; N137-K139 PolarHBondContact OD1-N 3.27Å; N137-T140 WeakPolarHBondContact CB-OG1 3.37Å; N137-T140 PolarHBondContact O-N 2.88Å; N137-T140 PolarHBondContact OD1-N 3.09Å; N137-T140 VanDerWaalsContact OD1-N 3.13Å; N137-T140 PolarHBondContact OD1-OG1 2.64Å; N137-Y141 WeakPolarHBondContact O-CA 3.37Å; N137-Y141 PolarHBondContact O-N 3.39Å; N137-R142 PolarHBondContact N-O 3.4Å; N137-L144 HydrophobicContact CB-CD2 4.31Å
138E96Very high98.1Very high171 Ų17174.2 Ų74.280%0.79937%0.367SS*.THydrogen-bonded Turntrans-63.8-24.4-174.7-62.1-176.6169.200114.5V136V136-E138 PolarHBondContact O-N 3.11Å
139K96.6Very high98.2Very high191 Ų19174.2 Ų74.283%0.8337%0.367SS*.THydrogen-bonded Turntrans-88.8-39.5-178.2-66.6-177.9178.4179.10112.4N137N137-K139 PolarHBondContact O-N 2.88Å; N137-K139 WeakPolarHBondContact OD1-CB 3.21Å; N137-K139 PolarHBondContact OD1-N 3.27Å
140T97.3Very high98.2Very high84 Ų8476.4 Ų76.452%0.51537%0.373SS..THydrogen-bonded Turntrans-102.3-15.7-174.564.70000113.2N137 R142N137-T140 WeakPolarHBondContact CB-OG1 3.37Å; N137-T140 PolarHBondContact O-N 2.88Å; N137-T140 PolarHBondContact OD1-N 3.09Å; N137-T140 VanDerWaalsContact OD1-N 3.13Å; N137-T140 PolarHBondContact OD1-OG1 2.64Å; T140-R142 PolarHBondContact O-N 3.35Å; T140-R142 PolarHBondContact OG1-N 2.91Å
141Y98.4Very high98.2Very high97 Ų9775.4 Ų75.438%0.3837%0.371SS..  trans58.918.6-171.3-56-81.2000113.9N45 I46 N137N45-Y141 PolarHBondContact N-O 2.87Å; I46-Y141 HydrophobicContact CB-CD1 4.49Å; I46-Y141 HydrophobicContact CD1-CD1 4.46Å; I46-Y141 HydrophobicContact CD1-CD2 4.11Å; I46-Y141 HydrophobicContact CD1-CG 4.08Å; I46-Y141 HydrophobicContact CG1-CD1 3.81Å; I46-Y141 HydrophobicContact CG1-CD2 4.23Å; I46-Y141 HydrophobicContact CG1-CE1 4.44Å; I46-Y141 HydrophobicContact CG1-CG 3.67Å; I46-Y141 HydrophobicContact CG2-CD1 4.42Å; I46-Y141 HydrophobicContact CG2-CE1 4.41Å; N137-Y141 WeakPolarHBondContact O-CA 3.37Å; N137-Y141 PolarHBondContact O-N 3.39Å
142R98.4Very high98.2Very high81 Ų8176.3 Ų76.331%0.30638%0.375SS..  trans-77.4131.7172.7-171.4-175.3177.3102.7-5.2109.4G58 V136 N137 T140 D146G58-R142 PolarHBondContact O-NH1 2.88Å; V136-R142 CarbonylContact C-O 3.58Å; V136-R142 VanDerWaalsContact CA-O 3.32Å; V136-R142 WeakPolarHBondContact CA-O 3.38Å; N137-R142 PolarHBondContact N-O 3.4Å; T140-R142 PolarHBondContact O-N 3.35Å; T140-R142 PolarHBondContact OG1-N 2.91Å; R142-D146 IonicContact CZ-OD1 3.45Å; R142-D146 IonicContact NE-OD1 2.85Å; R142-D146 PolarHBondContact NE-OD1 3.07Å; R142-D146 IonicContact NH2-OD1 3.84Å; R142-D146 PolarHBondContact NH2-OD1 3.47Å; R142-D146 IonicContact NH2-OD2 2.84Å
143P98.6Very high98.2Very high7 Ų777.6 Ų77.65%0.04539%0.386CS..BIsolated β-bridgetrans-49.8140.3169.2-29.137.8000112.5F42 N45 P135 V136 N145F42-P143 WeakPolarHBondContact O-CD 3.5Å; F42-P143 WeakPolarHBondContact O-CG 3.44Å; N45-P143 HydrophobicContact CB-CG 4.03Å; P135-P143 WeakPolarHBondContact O-CA 3.2Å; V136-P143 HydrophobicContact CG1-CG 4.39Å; P143-N145 VanDerWaalsContact C-N 3.31Å; P143-N145 VanDerWaalsContact CB-O 3.27Å; P143-N145 WeakPolarHBondContact CB-O 3.39Å
144L98.3Very high98.1Very high110 Ų11074.7 Ų74.758%0.57638%0.375SS*.SBendtrans-69.3-32.8179.6-64.5-175.9000112.2P135 N137P135-L144 HydrophobicContact CB-CD1 3.78Å; P135-L144 HydrophobicContact CB-CG 4.19Å; P135-L144 PolarHBondContact O-N 3.38Å; N137-L144 HydrophobicContact CB-CD2 4.31Å
145N97.9Very high98Very high125 Ų12575.7 Ų75.767%0.66838%0.379SS*.SBendtrans-109.1132168.6-62.7-59.6000107.9P143 V147P143-N145 VanDerWaalsContact C-N 3.31Å; P143-N145 VanDerWaalsContact CB-O 3.27Å; P143-N145 WeakPolarHBondContact CB-O 3.39Å; N145-V147 PolarHBondContact O-N 3.49Å
146D98.3Very high97.2Very high81 Ų8175.6 Ų75.643%0.43339%0.385SS..  trans-64.5132.9177.2-74.2-23.5000109.7I41 R142I41-D146 HydrophobicContact CG2-CB 4.04Å; R142-D146 IonicContact CZ-OD1 3.45Å; R142-D146 IonicContact NE-OD1 2.85Å; R142-D146 PolarHBondContact NE-OD1 3.07Å; R142-D146 IonicContact NH2-OD1 3.84Å; R142-D146 PolarHBondContact NH2-OD1 3.47Å; R142-D146 IonicContact NH2-OD2 2.84Å
147V98.5Very high96.3Very high8 Ų877.5 Ų77.55%0.04839%0.394CS..  trans-121.9123.8176.6175.10000107.4D8 V9 I41 F42 L131 L134 N145D8-V147 HydrophobicContact CB-CG1 4.19Å; V9-V147 HydrophobicContact CG1-CG1 4.2Å; V9-V147 HydrophobicContact CG1-CG2 4.49Å; V9-V147 HydrophobicContact CG2-CG1 4.09Å; I41-V147 CarbonylContact C-O 3.6Å; I41-V147 VanDerWaalsContact CA-O 3.23Å; I41-V147 WeakPolarHBondContact CA-O 3.47Å; F42-V147 HydrophobicContact CD2-CB 4.31Å; F42-V147 HydrophobicContact CD2-CG1 3.89Å; F42-V147 WeakPolarHBondContact CD2-O 3.38Å; F42-V147 HydrophobicContact CE2-CG1 4.27Å; F42-V147 PolarHBondContact N-O 3.43Å; L131-V147 HydrophobicContact CD2-CG1 3.86Å; L134-V147 HydrophobicContact CD1-CB 4.3Å; L134-V147 HydrophobicContact CD1-CG2 3.63Å; L134-V147 HydrophobicContact CD2-CG2 4.36Å; N145-V147 PolarHBondContact O-N 3.49Å
148H98.8Very high94.4Very high59 Ų5979.9 Ų79.927%0.27341%0.413SS..BIsolated β-bridgetrans-109.2156.1-169-50.576.9000111.6T7 D8 C40 I41T7-H148 CarbonylContact C-O 3.56Å; T7-H148 WeakPolarHBondContact CA-O 3.36Å; T7-H148 WeakPolarHBondContact CB-O 3.45Å; D8-H148 PolarHBondContact N-O 2.75Å; D8-H148 VanDerWaalsContact N-O 3.09Å; D8-H148 WeakPolarHBondContact OD2-CB 3.38Å; D8-H148 IonicContact OD2-CE1 3.51Å; D8-H148 IonicContact OD2-CG 3.52Å; D8-H148 PolarHBondContact OD2-N 2.82Å; D8-H148 IonicContact OD2-ND1 3.5Å; D8-H148 PolarHBondContact OD2-ND1 2.91Å; C40-H148 CarbonylContact O-C 3.22Å; C40-H148 WeakPolarHBondContact O-CA 3.43Å; I41-H148 WeakPolarHBondContact CG2-CD2 3.38Å; I41-H148 WeakPolarHBondContact CG2-NE2 3.34Å
149I98.8Very high93.2Very high0 Ų080.1 Ų80.10%041%0.411CS..EExtended strand (participates in β ladder)trans-85.6112.5154.1-58.7172000106L5 H6 G39 C40 F42 T53 F101 I152L5-I149 HydrophobicContact CD1-CD1 4.36Å; H6-I149 CarbonylContact O-C 3.55Å; G39-I149 WeakPolarHBondContact CA-O 3.25Å; G39-I149 PolarHBondContact N-O 2.9Å; C40-I149 PolarHBondContact O-N 2.6Å; F42-I149 HydrophobicContact CE2-CG1 4.06Å; F42-I149 HydrophobicContact CZ-CD1 4.37Å; F42-I149 HydrophobicContact CZ-CG1 3.97Å; T53-I149 HydrophobicContact CG2-CD1 4.02Å; F101-I149 HydrophobicContact CZ-CD1 4.32Å; I149-I152 HydrophobicContact CG2-CD1 4.19Å; I149-I152 HydrophobicContact CG2-CG1 3.77Å
150K98.6Very high91.5Very high110 Ų11074.5 Ų74.548%0.47840%0.401SS..EExtended strand (participates in β ladder)trans-70.5-53.8179.8-63.4174.1-177161.20110.4H6 T7 D8 N38H6-K150 WeakPolarHBondContact O-CB 3.26Å; H6-K150 PolarHBondContact O-N 2.76Å; T7-K150 PolarHBondContact O-NZ 2.98Å; D8-K150 WeakPolarHBondContact OD1-CE 3.17Å; D8-K150 IonicContact OD1-NZ 3.55Å; N38-K150 WeakPolarHBondContact CB-O 3.18Å
151D98.3Very high88.7Confident70 Ų7083.3 Ų83.337%0.37444%0.436SS..EExtended strand (participates in β ladder)trans-156.7175.3177.862.672.5000110.3H6H6-D151 WeakPolarHBondContact CB-O 3.44Å; H6-D151 IonicContact CD2-OD1 3.58Å; H6-D151 PolarHBondContact CD2-OD1 3.15Å; H6-D151 IonicContact CG-OD1 2.6Å; H6-D151 PolarHBondContact N-O 2.93Å; H6-D151 IonicContact NE2-OD1 3.44Å
152I98.7Very high88.2Confident18 Ų1882.6 Ų82.69%0.09244%0.439CS..EExtended strand (participates in β ladder)trans-133.5127.2-178.9-59.5-179.5000109.7V3 T4 L5 C32 Y37 I149V3-I152 HydrophobicContact CB-CG2 3.98Å; T4-I152 VanDerWaalsContact O-CA 3.32Å; T4-I152 WeakPolarHBondContact O-CA 3.47Å; T4-I152 WeakPolarHBondContact O-CG2 3.33Å; L5-I152 HydrophobicContact CD2-CD1 3.47Å; L5-I152 VanDerWaalsContact CD2-CD1 3.47Å; L5-I152 HydrophobicContact CD2-CG1 3.68Å; L5-I152 HydrophobicContact CD2-CG2 4.18Å; C32-I152 HydrophobicContact CB-CB 4.44Å; C32-I152 HydrophobicContact CB-CD1 4.28Å; C32-I152 HydrophobicContact CB-CG2 3.93Å; Y37-I152 HydrophobicContact CD2-CD1 3.66Å; Y37-I152 HydrophobicContact CG-CD1 4.04Å; I149-I152 HydrophobicContact CG2-CD1 4.19Å; I149-I152 HydrophobicContact CG2-CG1 3.77Å
153T98.5Very high87.6Confident59 Ų5982.7 Ų82.736%0.36245%0.446SS..EExtended strand (participates in β ladder)trans-94125.9170.3-64.70000110.2V3 T4 H6V3-T153 CarbonylContact C-O 3.58Å; V3-T153 VanDerWaalsContact CA-O 3.24Å; V3-T153 WeakPolarHBondContact CA-O 3.45Å; T4-T153 PolarHBondContact N-O 3Å; T4-T153 PolarHBondContact O-N 2.7Å; H6-T153 WeakPolarHBondContact NE2-CB 3.18Å; H6-T153 PolarHBondContact NE2-OG1 3.21Å
154I97.6Very high87Confident65 Ų6586.9 Ų86.933%0.33347%0.468SS..EExtended strand (participates in β ladder)trans-94121.8171.8-57.5177.2000108.9V3 L29 C32 A33 A156V3-I154 HydrophobicContact CG1-CG1 4.18Å; L29-I154 HydrophobicContact CD2-CG2 4.34Å; C32-I154 HydrophobicContact CB-CD1 3.94Å; C32-I154 HydrophobicContact CB-CG1 4.16Å; A33-I154 HydrophobicContact CB-CD1 3.74Å; I154-A156 PolarHBondContact O-N 3.11Å
155H95.4Very high86.4Confident62 Ų6285.5 Ų85.529%0.28746%0.462SS..EExtended strand (participates in β ladder)trans-93.1103.2176.9-55.2-81.8000109.2S2 T4S2-H155 WeakPolarHBondContact O-CB 3.43Å; S2-H155 PolarHBondContact O-CD2 3.16Å; S2-H155 PolarHBondContact O-N 2.53Å; S2-H155 WeakPolarHBondContact OG-CB 3.39Å; T4-H155 PolarHBondContact OG1-NE2 2.98Å
156A81.9Confident85.6Confident82 Ų8283.1 Ų83.168%0.67845%0.449SS*.  trans-66.3151.9174.900000111.3I154 P158I154-A156 PolarHBondContact O-N 3.11Å; A156-P158 VanDerWaalsContact O-CD 3.27Å; A156-P158 WeakPolarHBondContact O-CD 3.24Å
157N78.6Confident84.8Confident82 Ų8283.2 Ų83.244%0.43945%0.45SS..  trans-70.2115.2171.5179.69.7000109F159 A160N157-F159 PolarHBondContact O-N 3.39Å; N157-F159 VanDerWaalsContact O-N 3.08Å; N157-F159 WeakPolarHBondContact OD1-CB 3.31Å; N157-F159 VanDerWaalsContact OD1-CD2 3.23Å; N157-F159 WeakPolarHBondContact OD1-CD2 3.47Å; N157-F159 PolarHBondContact OD1-N 3.49Å; N157-A160 HydrophobicContact CB-CB 4.37Å; N157-A160 PolarHBondContact O-N 3.08Å; N157-A160 VanDerWaalsContact O-N 3.13Å
158P59.9Low83.8Confident115 Ų11588.6 Ų88.675%0.74748%0.479SS*.THydrogen-bonded Turntrans-66.4-10.3178.928.7-35.3000113.2A156A156-P158 VanDerWaalsContact O-CD 3.27Å; A156-P158 WeakPolarHBondContact O-CD 3.24Å
159F69.8Low82.7Confident176 Ų17690.8 Ų90.877%0.77249%0.494SS*.THydrogen-bonded Turntrans-96.30.2177.7-52.5-69.7000113.9N157 Q161N157-F159 PolarHBondContact O-N 3.39Å; N157-F159 VanDerWaalsContact O-N 3.08Å; N157-F159 WeakPolarHBondContact OD1-CB 3.31Å; N157-F159 VanDerWaalsContact OD1-CD2 3.23Å; N157-F159 WeakPolarHBondContact OD1-CD2 3.47Å; N157-F159 PolarHBondContact OD1-N 3.49Å; F159-Q161 PolarHBondContact O-N 3.13Å
160A61.2Low81.3Confident74 Ų7498.4 Ų98.461%0.61254%0.536SS*.  trans-76.5105.6169.400000108.4N157N157-A160 HydrophobicContact CB-CB 4.37Å; N157-A160 PolarHBondContact O-N 3.08Å; N157-A160 VanDerWaalsContact O-N 3.13Å
161Q37.4Very low79.8Confident268 Ų26897.4 Ų97.4100%1.25254%0.541SS*.  trans-73.60168.1-80.2-173.5-1200111.1F159F159-Q161 PolarHBondContact O-N 3.13Å

Retrieved 161 of 161 residues in 31.2 ms (Link to these results)

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