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Peptidyl-prolyl cis-trans isomerase-like 3

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 Q9H2H8, Species HUMAN (Homo sapiens, Human), 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
1M90.5Very high97.4Very high92 Ų9234.4 Ų34.445%0.45319%0.194SC..  0153.20-72.8-172-7000108.5V16 C18 L29M1-V16 PolarHBondContact O-N 3.35Å; M1-V16 VanDerWaalsContact O-N 3.12Å; M1-C18 HydrophobicContact CE-CB 4.46Å; M1-C18 WeakPolarHBondContact CE-SG 3.32Å; M1-L29 HydrophobicContact CE-CD1 3.36Å; M1-L29 HydrophobicContact SD-CD1 4.25Å
2S96Very high97.5Very high0 Ų031.5 Ų31.50%018%0.178CC..EExtended strand (participates in β ladder)trans-134.6162.9170.365.20000111K13 I14 H155 P158S2-K13 WeakPolarHBondContact OG-CE 3.38Å; S2-I14 CarbonylContact C-O 3.59Å; S2-I14 WeakPolarHBondContact CA-O 3.45Å; S2-I14 WeakPolarHBondContact CB-O 3.39Å; S2-H155 PolarHBondContact N-O 2.96Å; S2-H155 WeakPolarHBondContact O-CB 3.34Å; S2-H155 PolarHBondContact O-N 3.44Å; S2-H155 WeakPolarHBondContact OG-CB 3.39Å; S2-P158 VanDerWaalsContact OG-CA 3.28Å; S2-P158 WeakPolarHBondContact OG-CA 3.33Å; S2-P158 PolarHBondContact OG-O 3.01Å; S2-P158 VanDerWaalsContact OG-O 3.05Å
3V97.9Very high97.5Very high0 Ų030.5 Ų30.50%017%0.17CC..EExtended strand (participates in β ladder)trans-127.6146.4170-56.50000109.2L5 K13 I14 F28 L29 I152 T153 I154V3-L5 HydrophobicContact CG2-CD2 4.27Å; V3-K13 CarbonylContact O-C 3.47Å; V3-K13 WeakPolarHBondContact O-CA 3.26Å; V3-I14 HydrophobicContact CG2-CB 4.04Å; V3-I14 PolarHBondContact N-O 3.21Å; V3-I14 PolarHBondContact O-N 2.8Å; V3-F28 HydrophobicContact CB-CE1 4.49Å; V3-F28 HydrophobicContact CG1-CE1 4.15Å; V3-F28 HydrophobicContact CG2-CE1 3.55Å; V3-F28 HydrophobicContact CG2-CZ 3.82Å; V3-L29 HydrophobicContact CG1-CD2 3.63Å; V3-I152 HydrophobicContact CB-CG2 4Å; V3-T153 CarbonylContact C-O 3.56Å; V3-T153 VanDerWaalsContact CA-O 3.23Å; V3-T153 WeakPolarHBondContact CA-O 2.91Å; V3-I154 HydrophobicContact CG1-CG1 4.16Å; V3-I154 HydrophobicContact CG1-CG2 4.49Å
4T98.4Very high97.6Very high10 Ų1028.3 Ų28.36%0.06116%0.158CC..EExtended strand (participates in β ladder)trans-106.9121167.5-58.90000108.5D11 I12 I152 T153 H155T4-D11 HydrophobicContact CG2-CB 3.81Å; T4-I12 WeakPolarHBondContact CA-O 3.18Å; T4-I152 VanDerWaalsContact O-CA 3.31Å; T4-I152 WeakPolarHBondContact O-CA 3.27Å; T4-T153 PolarHBondContact N-O 3.04Å; T4-T153 PolarHBondContact O-N 2.83Å; T4-H155 PolarHBondContact OG1-NE2 3.18Å
5L98.5Very high97.6Very high0 Ų031.1 Ų31.10%017%0.17CC..EExtended strand (participates in β ladder)trans-85.5115.3168-49-176.2000107.8V3 T7 D11 I12 I14 F101 I152V3-L5 HydrophobicContact CG2-CD2 4.27Å; L5-T7 HydrophobicContact CB-CG2 4.35Å; L5-D11 WeakPolarHBondContact O-CA 3.28Å; L5-I12 HydrophobicContact CB-CB 4.44Å; L5-I12 PolarHBondContact N-O 3.28Å; L5-I12 PolarHBondContact O-N 3.37Å; L5-I14 HydrophobicContact CD1-CD1 3.7Å; L5-I14 HydrophobicContact CG-CD1 4.04Å; L5-F101 HydrophobicContact CD1-CE2 4.15Å; L5-F101 HydrophobicContact CD1-CZ 3.99Å; L5-I152 HydrophobicContact CD2-CB 4.5Å; L5-I152 HydrophobicContact CD2-CD1 3.45Å; L5-I152 VanDerWaalsContact CD2-CD1 3.45Å; L5-I152 HydrophobicContact CD2-CG1 3.64Å; L5-I152 HydrophobicContact CD2-CG2 4.14Å
6H98.6Very high97.6Very high41 Ų4129.6 Ų29.619%0.1916%0.161CC..EExtended strand (participates in β ladder)trans-88.6116.5173.9-61.1-74.5000108.3D11 I149 K150 D151 T153H6-D11 WeakPolarHBondContact CA-OD1 3.31Å; H6-D11 IonicContact CE1-OD1 3.96Å; H6-D11 IonicContact CE1-OD2 3.83Å; H6-D11 PolarHBondContact CE1-OD2 3.12Å; H6-D11 IonicContact CG-OD1 2.84Å; H6-D11 IonicContact ND1-OD1 3.41Å; H6-D11 PolarHBondContact ND1-OD1 3.48Å; H6-D11 IonicContact ND1-OD2 2.82Å; H6-D11 PolarHBondContact ND1-OD2 3.27Å; H6-D11 VanDerWaalsContact ND1-OD2 3.14Å; H6-I149 CarbonylContact O-C 3.5Å; H6-K150 PolarHBondContact O-N 3.2Å; H6-D151 VanDerWaalsContact CB-OD1 3.27Å; H6-D151 WeakPolarHBondContact CB-OD1 3.49Å; H6-D151 IonicContact CD2-OD1 3.14Å; H6-D151 PolarHBondContact CD2-OD1 3.06Å; H6-D151 IonicContact CG-OD1 3.6Å; H6-D151 VanDerWaalsContact CG-OD1 3.24Å; H6-D151 PolarHBondContact N-O 3.12Å; H6-D151 IonicContact NE2-OD1 2.86Å; H6-T153 PolarHBondContact NE2-OG1 3Å
7T98.6Very high97.5Very high5 Ų530.4 Ų30.43%0.03116%0.163CC..EExtended strand (participates in β ladder)trans-115.3174.7-173.981.50000112.5L5 V9 G10 F42 H148 K150L5-T7 HydrophobicContact CB-CG2 4.35Å; T7-V9 PolarHBondContact O-N 2.87Å; T7-V9 WeakPolarHBondContact OG1-CG2 3.36Å; T7-V9 PolarHBondContact OG1-N 2.92Å; T7-G10 WeakPolarHBondContact CA-O 3.31Å; T7-G10 VanDerWaalsContact CB-O 3.32Å; T7-G10 WeakPolarHBondContact CB-O 3.24Å; T7-G10 PolarHBondContact N-O 2.64Å; T7-G10 PolarHBondContact OG1-N 2.82Å; T7-G10 PolarHBondContact OG1-O 2.8Å; T7-F42 HydrophobicContact CG2-CE2 3.96Å; T7-F42 HydrophobicContact CG2-CZ 3.88Å; T7-H148 CarbonylContact C-O 3.57Å; T7-H148 WeakPolarHBondContact CA-O 3.28Å; T7-H148 WeakPolarHBondContact CB-O 3.21Å; T7-K150 WeakPolarHBondContact O-CE 3.37Å; T7-K150 PolarHBondContact O-NZ 2.93Å
8D98.4Very high97.4Very high71 Ų7130.7 Ų30.738%0.3817%0.168SC..THydrogen-bonded Turntrans-65.2-22.7172.6-63.6-40.9000113.6V147 H148 K150D8-V147 HydrophobicContact CB-CG1 4.15Å; D8-H148 PolarHBondContact N-O 3.07Å; D8-H148 VanDerWaalsContact N-O 3.1Å; D8-H148 WeakPolarHBondContact OD2-CB 3.29Å; D8-H148 IonicContact OD2-CG 3.52Å; D8-H148 PolarHBondContact OD2-N 3.29Å; D8-H148 IonicContact OD2-ND1 2.86Å; D8-H148 PolarHBondContact OD2-ND1 2.83Å; D8-K150 WeakPolarHBondContact OD1-CE 3.19Å; D8-K150 IonicContact OD1-NZ 3.71Å
9V97.7Very high97.3Very high52 Ų5239.3 Ų39.332%0.31521%0.207SC..THydrogen-bonded Turntrans-1115.1-174.5-62.70000113.8T7 T127 E130 L131 V147T7-V9 PolarHBondContact O-N 2.87Å; T7-V9 WeakPolarHBondContact OG1-CG2 3.36Å; T7-V9 PolarHBondContact OG1-N 2.92Å; V9-T127 HydrophobicContact CG2-CG2 3.92Å; V9-E130 HydrophobicContact CB-CB 4.26Å; V9-L131 HydrophobicContact CG2-CD2 3.64Å; V9-L131 HydrophobicContact CG2-CG 3.79Å; V9-V147 HydrophobicContact CG1-CG1 4.16Å; V9-V147 HydrophobicContact CG1-CG2 4.26Å; V9-V147 HydrophobicContact CG2-CG1 4.09Å
10G98.3Very high97.2Very high27 Ų2743.3 Ų43.328%0.27822%0.219SC..EExtended strand (participates in β ladder)trans135.3-174.9179.200000113.1T7 T127T7-G10 WeakPolarHBondContact CA-O 3.31Å; T7-G10 VanDerWaalsContact CB-O 3.32Å; T7-G10 WeakPolarHBondContact CB-O 3.24Å; T7-G10 PolarHBondContact N-O 2.64Å; T7-G10 PolarHBondContact OG1-N 2.82Å; T7-G10 PolarHBondContact OG1-O 2.8Å; G10-T127 VanDerWaalsContact C-CG2 3.48Å
11D98.5Very high97.2Very high80 Ų8041.2 Ų41.243%0.42821%0.208SC..EExtended strand (participates in β ladder)trans-95.3146.1-179.5-71.1-7.8000111T4 L5 H6 G124 T127T4-D11 HydrophobicContact CG2-CB 3.81Å; L5-D11 WeakPolarHBondContact O-CA 3.28Å; H6-D11 WeakPolarHBondContact CA-OD1 3.31Å; H6-D11 IonicContact CE1-OD1 3.96Å; H6-D11 IonicContact CE1-OD2 3.83Å; H6-D11 PolarHBondContact CE1-OD2 3.12Å; H6-D11 IonicContact CG-OD1 2.84Å; H6-D11 IonicContact ND1-OD1 3.41Å; H6-D11 PolarHBondContact ND1-OD1 3.48Å; H6-D11 IonicContact ND1-OD2 2.82Å; H6-D11 PolarHBondContact ND1-OD2 3.27Å; H6-D11 VanDerWaalsContact ND1-OD2 3.14Å; D11-G124 WeakPolarHBondContact O-CA 3.3Å; D11-T127 PolarHBondContact N-OG1 2.97Å; D11-T127 VanDerWaalsContact O-CB 3.3Å; D11-T127 WeakPolarHBondContact O-CB 3.45Å; D11-T127 PolarHBondContact O-OG1 3.4Å
12I98.5Very high97.6Very high0 Ų040.3 Ų40.30%021%0.209CC..EExtended strand (participates in β ladder)trans-128.3116.2170.7-59.1176.9000108.4T4 L5 I14 I103 V121 T127 L131T4-I12 WeakPolarHBondContact CA-O 3.18Å; L5-I12 HydrophobicContact CB-CB 4.44Å; L5-I12 PolarHBondContact N-O 3.28Å; L5-I12 PolarHBondContact O-N 3.37Å; I12-I14 HydrophobicContact CG2-CD1 4.48Å; I12-I14 HydrophobicContact CG2-CG1 4.1Å; I12-I103 HydrophobicContact CD1-CD1 4.25Å; I12-I103 HydrophobicContact CG2-CD1 4.22Å; I12-V121 HydrophobicContact CG2-CB 4.43Å; I12-V121 HydrophobicContact CG2-CG1 3.89Å; I12-V121 HydrophobicContact CG2-CG2 3.7Å; I12-T127 HydrophobicContact CD1-CG2 3.98Å; I12-T127 HydrophobicContact CG1-CG2 3.6Å; I12-L131 HydrophobicContact CD1-CD1 3.73Å
13K97.9Very high97.7Very high18 Ų1842.9 Ų42.98%0.07822%0.221CC..EExtended strand (participates in β ladder)trans-98.1127.5177.5-163.9171.9175.9177.70111S2 V3 V121 I122 D123 P158 A160S2-K13 WeakPolarHBondContact OG-CE 3.38Å; V3-K13 CarbonylContact O-C 3.47Å; V3-K13 WeakPolarHBondContact O-CA 3.26Å; K13-V121 CarbonylContact O-C 3.49Å; K13-V121 VanDerWaalsContact O-CA 3.3Å; K13-V121 WeakPolarHBondContact O-CA 3.36Å; K13-I122 HydrophobicContact CB-CG1 4.14Å; K13-I122 HydrophobicContact CD-CD1 4.13Å; K13-I122 HydrophobicContact CD-CG1 4.34Å; K13-I122 HydrophobicContact CG-CD1 4.03Å; K13-I122 HydrophobicContact CG-CG1 3.93Å; K13-I122 WeakPolarHBondContact O-CG1 3.45Å; K13-I122 PolarHBondContact O-N 2.97Å; K13-D123 HydrophobicContact CB-CB 3.69Å; K13-D123 HydrophobicContact CD-CB 4.33Å; K13-D123 PolarHBondContact N-O 2.86Å; K13-D123 PolarHBondContact O-N 3.12Å; K13-P158 WeakPolarHBondContact CE-O 3.48Å; K13-P158 PolarHBondContact NZ-O 3.08Å; K13-A160 PolarHBondContact NZ-O 3.42Å
14I98.4Very high97.7Very high0 Ų042.9 Ų42.90%022%0.221CC..EExtended strand (participates in β ladder)trans-118.6123.3-174.6-60.6168000109.4S2 V3 L5 I12 V16 V87 I103 K120 V121S2-I14 CarbonylContact C-O 3.59Å; S2-I14 WeakPolarHBondContact CA-O 3.45Å; S2-I14 WeakPolarHBondContact CB-O 3.39Å; V3-I14 HydrophobicContact CG2-CB 4.04Å; V3-I14 PolarHBondContact N-O 3.21Å; V3-I14 PolarHBondContact O-N 2.8Å; L5-I14 HydrophobicContact CD1-CD1 3.7Å; L5-I14 HydrophobicContact CG-CD1 4.04Å; I12-I14 HydrophobicContact CG2-CD1 4.48Å; I12-I14 HydrophobicContact CG2-CG1 4.1Å; I14-V16 HydrophobicContact CG2-CG2 4.26Å; I14-V87 HydrophobicContact CD1-CG1 4.4Å; I14-V87 HydrophobicContact CD1-CG2 4.04Å; I14-V87 HydrophobicContact CG1-CG2 4.09Å; I14-V87 HydrophobicContact CG2-CB 4.4Å; I14-V87 HydrophobicContact CG2-CG2 3.79Å; I14-I103 HydrophobicContact CD1-CD1 4.43Å; I14-K120 CarbonylContact C-O 3.52Å; I14-K120 WeakPolarHBondContact CA-O 3.27Å; I14-V121 HydrophobicContact CG1-CG2 4.31Å
15E97.5Very high97.7Very high71 Ų7142.5 Ų42.533%0.33222%0.218SC..EExtended strand (participates in β ladder)trans-75.9133.6161.9-177.9179.8-164.600109.7F17 G119 K120 I122E15-F17 HydrophobicContact CB-CE1 4.48Å; E15-F17 HydrophobicContact CG-CD1 4.3Å; E15-F17 HydrophobicContact CG-CE1 4Å; E15-G119 CarbonylContact O-C 3.54Å; E15-G119 WeakPolarHBondContact O-CA 3.28Å; E15-K120 PolarHBondContact N-O 2.78Å; E15-K120 PolarHBondContact O-N 3.25Å; E15-I122 HydrophobicContact CB-CD1 4.23Å; E15-I122 HydrophobicContact CB-CG1 4.48Å; E15-I122 HydrophobicContact CB-CG2 3.63Å
16V97.4Very high97.7Very high6 Ų647.7 Ų47.74%0.03624%0.242CC..EExtended strand (participates in β ladder)trans-111.6122.8-174.7-178.20000110.3M1 I14 C18 C25 F28 F118M1-V16 PolarHBondContact O-N 3.35Å; M1-V16 VanDerWaalsContact O-N 3.12Å; I14-V16 HydrophobicContact CG2-CG2 4.26Å; V16-C18 VanDerWaalsContact C-N 3.33Å; V16-C18 PolarHBondContact O-N 3.49Å; V16-C25 HydrophobicContact CG1-CB 3.7Å; V16-C25 WeakPolarHBondContact CG1-SG 3.23Å; V16-F28 HydrophobicContact CG2-CD1 4.26Å; V16-F28 HydrophobicContact CG2-CE1 4.09Å; V16-F118 HydrophobicContact CG1-CD2 4.47Å
17F96.9Very high97.7Very high44 Ų4445.7 Ų45.719%0.19323%0.233CC..  trans-86.962.1-170.6-55.8-38.6000113.3E15 E19 R20 T21 C25 L79 V117 F118 K120E15-F17 HydrophobicContact CB-CE1 4.48Å; E15-F17 HydrophobicContact CG-CD1 4.3Å; E15-F17 HydrophobicContact CG-CE1 4Å; F17-E19 VanDerWaalsContact C-N 3.27Å; F17-E19 PolarHBondContact O-N 3.37Å; F17-R20 PolarHBondContact O-N 2.81Å; F17-R20 VanDerWaalsContact O-N 3.08Å; F17-T21 PolarHBondContact O-N 3.07Å; F17-T21 PolarHBondContact O-OG1 2.76Å; F17-C25 VanDerWaalsContact C-SG 3.53Å; F17-L79 HydrophobicContact CB-CD1 4.2Å; F17-L79 HydrophobicContact CD2-CD1 3.83Å; F17-L79 HydrophobicContact CD2-CD2 3.58Å; F17-L79 HydrophobicContact CD2-CG 4.33Å; F17-L79 HydrophobicContact CE2-CD2 3.77Å; F17-L79 HydrophobicContact CG-CD1 4.39Å; F17-L79 HydrophobicContact CG-CD2 4.24Å; F17-V117 HydrophobicContact CE2-CG1 4.45Å; F17-F118 PolarHBondContact N-O 3.33Å; F17-K120 HydrophobicContact CE2-CB 4.13Å; F17-K120 HydrophobicContact CZ-CB 3.61Å
18C95.2Very high97.7Very high36 Ų3645.5 Ų45.524%0.24323%0.232CC..THydrogen-bonded Turntrans-59.8-31.7-172.6-58.60000114.1M1 V16 R20 P22 C25M1-C18 HydrophobicContact CE-CB 4.46Å; M1-C18 WeakPolarHBondContact CE-SG 3.32Å; V16-C18 VanDerWaalsContact C-N 3.33Å; V16-C18 PolarHBondContact O-N 3.49Å; C18-R20 VanDerWaalsContact C-N 3.31Å; C18-R20 PolarHBondContact O-N 2.9Å; C18-P22 WeakPolarHBondContact O-CA 3.31Å; C18-C25 VanDerWaalsContact CA-SG 3.57Å; C18-C25 HydrophobicContact CB-CB 4.14Å; C18-C25 VanDerWaalsContact SG-CB 3.6Å
19E95.1Very high97.7Very high194 Ų19443.2 Ų43.291%0.90722%0.219SC*.THydrogen-bonded Turntrans-69.4-28.4179.2-65.1-177172.400113.2F17F17-E19 VanDerWaalsContact C-N 3.27Å; F17-E19 PolarHBondContact O-N 3.37Å
20R96Very high97.7Very high118 Ų11842.5 Ų42.545%0.44522%0.219SC..THydrogen-bonded Turntrans-101-25.4-175.7-66-174.6-177.6-832.9113.2F17 C18 P22 L79F17-R20 PolarHBondContact O-N 2.81Å; F17-R20 VanDerWaalsContact O-N 3.08Å; C18-R20 VanDerWaalsContact C-N 3.31Å; C18-R20 PolarHBondContact O-N 2.9Å; R20-P22 VanDerWaalsContact C-CD 3.49Å; R20-L79 HydrophobicContact CB-CD1 3.8Å; R20-L79 HydrophobicContact CG-CD1 4.47Å
21T97.3Very high97.7Very high0 Ų041.5 Ų41.50%021%0.207CC..  trans-135.557.1-177.354.50000110.8F17 K23 T24 C25 E74 L79 T116 V117 F118F17-T21 PolarHBondContact O-N 3.07Å; F17-T21 PolarHBondContact O-OG1 2.76Å; T21-K23 VanDerWaalsContact C-N 3.32Å; T21-K23 PolarHBondContact O-N 3.11Å; T21-T24 PolarHBondContact O-N 2.97Å; T21-C25 VanDerWaalsContact O-CB 3.28Å; T21-C25 WeakPolarHBondContact O-CB 3.34Å; T21-C25 PolarHBondContact O-N 3.01Å; T21-C25 PolarHBondContact O-SG 3.08Å; T21-C25 PolarHBondContact OG1-SG 3.17Å; T21-E74 VanDerWaalsContact CA-OE2 3.24Å; T21-E74 WeakPolarHBondContact CA-OE2 3.48Å; T21-E74 WeakPolarHBondContact CB-OE2 3.35Å; T21-E74 HydrophobicContact CG2-CB 3.88Å; T21-L79 HydrophobicContact CG2-CD1 4.15Å; T21-T116 HydrophobicContact CG2-CG2 3.8Å; T21-V117 WeakPolarHBondContact CG2-O 3.29Å; T21-F118 WeakPolarHBondContact OG1-CB 3.29Å
22P97.6Very high97.7Very high74 Ų7437.7 Ų37.748%0.48119%0.187SC..Hα-helixtrans-56.5-42.6-17022.1-34.1000113.1C18 R20 E26 E74C18-P22 WeakPolarHBondContact O-CA 3.31Å; R20-P22 VanDerWaalsContact C-CD 3.49Å; P22-E26 VanDerWaalsContact O-CB 3.29Å; P22-E26 WeakPolarHBondContact O-CB 3.44Å; P22-E26 PolarHBondContact O-N 3.4Å; P22-E74 WeakPolarHBondContact CD-OE1 3.41Å; P22-E74 WeakPolarHBondContact CG-OE1 3.24Å
23K98.1Very high97.6Very high54 Ų5441 Ų4124%0.23521%0.214CC..Hα-helixtrans-71.3-42.8-177.5-168.6173.1-162.8170.10111.9T21 C25 E26 N27 W67 F71 E72 E74T21-K23 VanDerWaalsContact C-N 3.32Å; T21-K23 PolarHBondContact O-N 3.11Å; K23-C25 VanDerWaalsContact C-N 3.3Å; K23-C25 PolarHBondContact O-N 2.8Å; K23-E26 PolarHBondContact O-N 3.36Å; K23-N27 WeakPolarHBondContact O-CB 3.45Å; K23-N27 PolarHBondContact O-N 3.49Å; K23-W67 HydrophobicContact CD-CH2 4.17Å; K23-W67 HydrophobicContact CD-CZ3 4.46Å; K23-W67 HydrophobicContact CG-CH2 3.31Å; K23-W67 HydrophobicContact CG-CZ2 3.96Å; K23-W67 HydrophobicContact CG-CZ3 3.92Å; K23-W67 WeakPolarHBondContact O-CH2 3.47Å; K23-F71 HydrophobicContact CD-CB 4.32Å; K23-F71 HydrophobicContact CD-CD2 4.2Å; K23-F71 HydrophobicContact CG-CD2 4.2Å; K23-E72 HydrophobicContact CD-CG 4.32Å; K23-E72 WeakPolarHBondContact CD-OE1 3.4Å; K23-E72 WeakPolarHBondContact CE-OE1 3.2Å; K23-E72 WeakPolarHBondContact CE-OE2 3.42Å; K23-E72 IonicContact NZ-OE1 3.24Å; K23-E72 PolarHBondContact NZ-OE1 3.37Å; K23-E72 IonicContact NZ-OE2 2.7Å; K23-E72 PolarHBondContact NZ-OE2 2.78Å; K23-E74 WeakPolarHBondContact CB-OE1 3.22Å; K23-E74 PolarHBondContact N-OE1 2.71Å; K23-E74 PolarHBondContact N-OE2 2.54Å
24T98.6Very high97.6Very high0 Ų043.6 Ų43.60%024%0.235CC..Hα-helixtrans-63.2-42.5177.6-53.60000110.7T21 N27 F28 F71 E74 M89 T116 F118T21-T24 PolarHBondContact O-N 2.97Å; T24-N27 PolarHBondContact O-N 3.43Å; T24-F28 WeakPolarHBondContact O-CB 2.82Å; T24-F28 PolarHBondContact O-N 2.74Å; T24-F71 HydrophobicContact CG2-CE2 4.39Å; T24-F71 HydrophobicContact CG2-CZ 4.36Å; T24-E74 VanDerWaalsContact CB-OE2 3.23Å; T24-E74 WeakPolarHBondContact CB-OE2 3.47Å; T24-E74 PolarHBondContact N-OE2 2.9Å; T24-E74 PolarHBondContact OG1-OE2 3.11Å; T24-M89 HydrophobicContact CG2-CG 3.34Å; T24-M89 HydrophobicContact CG2-SD 3.72Å; T24-T116 HydrophobicContact CG2-CG2 4.04Å; T24-T116 WeakPolarHBondContact OG1-CG2 3.34Å; T24-F118 HydrophobicContact CG2-CB 3.54Å; T24-F118 HydrophobicContact CG2-CD1 3.78Å; T24-F118 HydrophobicContact CG2-CD2 4.36Å; T24-F118 HydrophobicContact CG2-CG 3.64Å
25C98.1Very high97.6Very high1 Ų148.1 Ų48.11%0.00726%0.259CS..Hα-helixtrans-68.2-42.1177.9-65.40000112.1V16 F17 C18 T21 K23 N27 F28 L29V16-C25 HydrophobicContact CG1-CB 3.7Å; V16-C25 WeakPolarHBondContact CG1-SG 3.23Å; F17-C25 VanDerWaalsContact C-SG 3.53Å; C18-C25 VanDerWaalsContact CA-SG 3.57Å; C18-C25 HydrophobicContact CB-CB 4.14Å; C18-C25 VanDerWaalsContact SG-CB 3.6Å; T21-C25 VanDerWaalsContact O-CB 3.28Å; T21-C25 WeakPolarHBondContact O-CB 3.34Å; T21-C25 PolarHBondContact O-N 3.01Å; T21-C25 PolarHBondContact O-SG 3.08Å; T21-C25 PolarHBondContact OG1-SG 3.17Å; K23-C25 VanDerWaalsContact C-N 3.3Å; K23-C25 PolarHBondContact O-N 2.8Å; C25-N27 PolarHBondContact O-N 3.06Å; C25-F28 PolarHBondContact O-N 2.85Å; C25-L29 VanDerWaalsContact O-CB 3.29Å; C25-L29 WeakPolarHBondContact O-CB 3.18Å; C25-L29 VanDerWaalsContact O-CG 3.23Å; C25-L29 WeakPolarHBondContact O-CG 3.44Å; C25-L29 PolarHBondContact O-N 3.21Å
26E98.2Very high97.6Very high109 Ų10947.8 Ų47.851%0.50926%0.255SS..Hα-helixtrans-55.8-51172.9-178.4-174.7-179.800110.7P22 K23 F28 A30 I66 W67P22-E26 VanDerWaalsContact O-CB 3.29Å; P22-E26 WeakPolarHBondContact O-CB 3.44Å; P22-E26 PolarHBondContact O-N 3.4Å; K23-E26 PolarHBondContact O-N 3.36Å; E26-F28 PolarHBondContact O-N 3.1Å; E26-A30 WeakPolarHBondContact O-CB 3.42Å; E26-A30 PolarHBondContact O-N 2.98Å; E26-I66 HydrophobicContact CG-CD1 4.2Å; E26-W67 HydrophobicContact CG-CZ2 4.41Å
27N98.7Very high97.7Very high0 Ų047.5 Ų47.50%025%0.253CS..Hα-helixtrans-57.6-51.7176.8175.668.2000111.9K23 T24 C25 A30 L31 S65 I66 W67 F71 G98K23-N27 WeakPolarHBondContact O-CB 3.45Å; K23-N27 PolarHBondContact O-N 3.49Å; T24-N27 PolarHBondContact O-N 3.43Å; C25-N27 PolarHBondContact O-N 3.06Å; N27-A30 PolarHBondContact O-N 2.94Å; N27-L31 WeakPolarHBondContact O-CB 3.46Å; N27-L31 VanDerWaalsContact O-CG 3.24Å; N27-L31 WeakPolarHBondContact O-CG 3.44Å; N27-L31 PolarHBondContact O-N 3.21Å; N27-S65 WeakPolarHBondContact OD1-CA 3.4Å; N27-S65 WeakPolarHBondContact OD1-CB 3.43Å; N27-I66 PolarHBondContact OD1-N 3.31Å; N27-W67 HydrophobicContact CB-CH2 3.75Å; N27-W67 HydrophobicContact CB-CZ3 3.73Å; N27-F71 HydrophobicContact CB-CE1 4.21Å; N27-F71 HydrophobicContact CB-CZ 4.2Å; N27-F71 WeakPolarHBondContact ND2-CE1 3.24Å; N27-G98 PolarHBondContact ND2-O 3.29Å
28F98.7Very high97.8Very high0 Ų048.1 Ų48.10%026%0.259CS..Hα-helixtrans-61.5-49.1-177.1177.5-103.9000111.8V3 V16 T24 C25 E26 A30 L31 C32 Y37 F101 F118V3-F28 HydrophobicContact CB-CE1 4.49Å; V3-F28 HydrophobicContact CG1-CE1 4.15Å; V3-F28 HydrophobicContact CG2-CE1 3.55Å; V3-F28 HydrophobicContact CG2-CZ 3.82Å; V16-F28 HydrophobicContact CG2-CD1 4.26Å; V16-F28 HydrophobicContact CG2-CE1 4.09Å; T24-F28 WeakPolarHBondContact O-CB 2.82Å; T24-F28 PolarHBondContact O-N 2.74Å; C25-F28 PolarHBondContact O-N 2.85Å; E26-F28 PolarHBondContact O-N 3.1Å; F28-A30 PolarHBondContact O-N 2.77Å; F28-L31 PolarHBondContact O-N 2.73Å; F28-C32 PolarHBondContact O-N 3.21Å; F28-C32 PolarHBondContact O-SG 3.34Å; F28-Y37 AromaticContact CD2-CE2 3.94Å; F28-Y37 HydrophobicContact CD2-CE2 3.94Å; F28-Y37 AromaticContact CE2-CE2 3.99Å; F28-Y37 HydrophobicContact CE2-CE2 3.99Å; F28-F101 HydrophobicContact CD2-CD1 4.45Å; F28-F101 HydrophobicContact CE2-CD1 4.09Å; F28-F101 AromaticContact CE2-CE1 3.82Å; F28-F101 HydrophobicContact CE2-CE1 3.82Å; F28-F101 HydrophobicContact CE2-CZ 4.08Å; F28-F118 HydrophobicContact CB-CD2 4.41Å; F28-F118 HydrophobicContact CB-CE2 3.96Å; F28-F118 HydrophobicContact CD1-CD2 4.44Å; F28-F118 AromaticContact CD1-CE2 3.71Å; F28-F118 HydrophobicContact CD1-CE2 3.71Å; F28-F118 AromaticContact CD2-CE2 3.66Å; F28-F118 HydrophobicContact CD2-CE2 3.66Å; F28-F118 AromaticContact CD2-CZ 3.77Å; F28-F118 HydrophobicContact CD2-CZ 3.77Å; F28-F118 HydrophobicContact CE1-CE2 4.05Å; F28-F118 HydrophobicContact CE2-CE2 4.03Å; F28-F118 HydrophobicContact CE2-CZ 4.05Å; F28-F118 HydrophobicContact CG-CD2 4.32Å; F28-F118 AromaticContact CG-CE2 3.49Å; F28-F118 HydrophobicContact CG-CE2 3.49Å; F28-F118 VanDerWaalsContact CG-CE2 3.49Å; F28-F118 HydrophobicContact CG-CZ 4.07Å; F28-F118 HydrophobicContact CZ-CE2 4.21Å
29L98Very high97.9Very high23 Ų2348.6 Ų48.612%0.1227%0.27CS..Hα-helixtrans-66.2-38.7-178.1-69.2168.4000112.3M1 V3 C25 C32 A33 I154M1-L29 HydrophobicContact CE-CD1 3.36Å; M1-L29 HydrophobicContact SD-CD1 4.25Å; V3-L29 HydrophobicContact CG1-CD2 3.63Å; C25-L29 VanDerWaalsContact O-CB 3.29Å; C25-L29 WeakPolarHBondContact O-CB 3.18Å; C25-L29 VanDerWaalsContact O-CG 3.23Å; C25-L29 WeakPolarHBondContact O-CG 3.44Å; C25-L29 PolarHBondContact O-N 3.21Å; L29-C32 WeakPolarHBondContact O-CB 3.47Å; L29-C32 PolarHBondContact O-N 3.28Å; L29-A33 WeakPolarHBondContact O-CB 3.43Å; L29-A33 PolarHBondContact O-N 3.04Å; L29-I154 HydrophobicContact CD2-CG2 4.38Å
30A98.2Very high98.1Very high38 Ų3839.4 Ų39.431%0.31423%0.227SC..Hα-helixtrans-68.6-37.7176.200000112.1E26 N27 F28 A33 S34 I66E26-A30 WeakPolarHBondContact O-CB 3.42Å; E26-A30 PolarHBondContact O-N 2.98Å; N27-A30 PolarHBondContact O-N 2.94Å; F28-A30 PolarHBondContact O-N 2.77Å; A30-A33 PolarHBondContact O-N 3.35Å; A30-S34 WeakPolarHBondContact O-CB 3.3Å; A30-S34 PolarHBondContact O-N 2.81Å; A30-S34 PolarHBondContact O-OG 3.1Å; A30-I66 HydrophobicContact CB-CD1 3.95Å; A30-I66 HydrophobicContact CB-CG2 3.7Å
31L98.5Very high98.2Very high5 Ų534.4 Ų34.43%0.02621%0.209CC..Hα-helixtrans-63.6-43.9171.6-68.9172.3000111.3N27 F28 A33 S34 N35 Y36 Y37 I66N27-L31 WeakPolarHBondContact O-CB 3.46Å; N27-L31 VanDerWaalsContact O-CG 3.24Å; N27-L31 WeakPolarHBondContact O-CG 3.44Å; N27-L31 PolarHBondContact O-N 3.21Å; F28-L31 PolarHBondContact O-N 2.73Å; L31-A33 PolarHBondContact O-N 3.3Å; L31-S34 PolarHBondContact O-N 2.92Å; L31-S34 PolarHBondContact O-OG 3.02Å; L31-N35 PolarHBondContact O-N 3.11Å; L31-Y36 HydrophobicContact CB-CD1 4.28Å; L31-Y36 HydrophobicContact CB-CG 4.33Å; L31-Y36 HydrophobicContact CD1-CD1 4.4Å; L31-Y36 HydrophobicContact CD2-CD1 3.8Å; L31-Y36 HydrophobicContact CD2-CD2 3.74Å; L31-Y36 HydrophobicContact CD2-CE1 4.18Å; L31-Y36 HydrophobicContact CD2-CE2 4.12Å; L31-Y36 HydrophobicContact CD2-CG 3.56Å; L31-Y36 HydrophobicContact CG-CD1 4.37Å; L31-Y36 HydrophobicContact CG-CG 4.44Å; L31-Y36 VanDerWaalsContact O-CB 3.26Å; L31-Y36 WeakPolarHBondContact O-CB 2.99Å; L31-Y36 PolarHBondContact O-N 2.65Å; L31-Y36 VanDerWaalsContact O-N 3.08Å; L31-Y37 HydrophobicContact CB-CD2 4.24Å; L31-Y37 HydrophobicContact CB-CE2 3.53Å; L31-Y37 HydrophobicContact CD1-CE2 4.45Å; L31-Y37 WeakPolarHBondContact CD1-OH 3.36Å; L31-I66 HydrophobicContact CD2-CG2 3.73Å; L31-I66 HydrophobicContact CG-CG2 3.68Å
32C98.1Very high98.3Very high1 Ų134.5 Ų34.51%0.00721%0.209CC..Hα-helixtrans-56.8-49.8172.5-65.70000111.8F28 L29 S34 N35 I152 I154F28-C32 PolarHBondContact O-N 3.21Å; F28-C32 PolarHBondContact O-SG 3.34Å; L29-C32 WeakPolarHBondContact O-CB 3.47Å; L29-C32 PolarHBondContact O-N 3.28Å; C32-S34 PolarHBondContact O-N 3.27Å; C32-N35 PolarHBondContact O-N 3.48Å; C32-N35 VanDerWaalsContact O-N 3.08Å; C32-I152 HydrophobicContact CB-CB 4.45Å; C32-I152 HydrophobicContact CB-CD1 4.22Å; C32-I152 HydrophobicContact CB-CG2 3.92Å; C32-I154 HydrophobicContact CB-CD1 3.95Å; C32-I154 HydrophobicContact CB-CG1 4.24Å
33A97.4Very high98.3Very high68 Ų6831.6 Ų31.656%0.56219%0.189SC*.Hα-helixtrans-63.9-25.7-177.900000113.4L29 A30 L31 N35 I154L29-A33 WeakPolarHBondContact O-CB 3.43Å; L29-A33 PolarHBondContact O-N 3.04Å; A30-A33 PolarHBondContact O-N 3.35Å; L31-A33 PolarHBondContact O-N 3.3Å; A33-N35 VanDerWaalsContact C-N 3.34Å; A33-I154 HydrophobicContact CB-CD1 3.83Å
34S97.7Very high98.3Very high73 Ų7333.7 Ų33.751%0.5120%0.196SC..THydrogen-bonded Turntrans-89.16.8177.567.50000114.3A30 L31 C32 Y36A30-S34 WeakPolarHBondContact O-CB 3.3Å; A30-S34 PolarHBondContact O-N 2.81Å; A30-S34 PolarHBondContact O-OG 3.1Å; L31-S34 PolarHBondContact O-N 2.92Å; L31-S34 PolarHBondContact O-OG 3.02Å; C32-S34 PolarHBondContact O-N 3.27Å; S34-Y36 PolarHBondContact O-N 2.69Å
35N98.1Very high98.3Very high96 Ų9633.8 Ų33.851%0.51320%0.196SC..THydrogen-bonded Turntrans59.520.1-173.9-62.2-48.3000113.9L31 C32 A33 Y37 N38L31-N35 PolarHBondContact O-N 3.11Å; C32-N35 PolarHBondContact O-N 3.48Å; C32-N35 VanDerWaalsContact O-N 3.08Å; A33-N35 VanDerWaalsContact C-N 3.34Å; N35-Y37 PolarHBondContact O-N 2.93Å; N35-N38 HydrophobicContact CB-CB 4.43Å; N35-N38 WeakPolarHBondContact CB-ND2 3.31Å; N35-N38 WeakPolarHBondContact O-CB 3.36Å; N35-N38 PolarHBondContact O-N 3.4Å; N35-N38 PolarHBondContact OD1-ND2 3.16Å
36Y98.6Very high98.3Very high63 Ų6335.2 Ų35.225%0.24720%0.203CC..THydrogen-bonded Turntrans-60.6-30.3-175.4-178.1-88.2000112.8L31 S34 P56 G63 N64 S99L31-Y36 HydrophobicContact CB-CD1 4.28Å; L31-Y36 HydrophobicContact CB-CG 4.33Å; L31-Y36 HydrophobicContact CD1-CD1 4.4Å; L31-Y36 HydrophobicContact CD2-CD1 3.8Å; L31-Y36 HydrophobicContact CD2-CD2 3.74Å; L31-Y36 HydrophobicContact CD2-CE1 4.18Å; L31-Y36 HydrophobicContact CD2-CE2 4.12Å; L31-Y36 HydrophobicContact CD2-CG 3.56Å; L31-Y36 HydrophobicContact CG-CD1 4.37Å; L31-Y36 HydrophobicContact CG-CG 4.44Å; L31-Y36 VanDerWaalsContact O-CB 3.26Å; L31-Y36 WeakPolarHBondContact O-CB 2.99Å; L31-Y36 PolarHBondContact O-N 2.65Å; L31-Y36 VanDerWaalsContact O-N 3.08Å; S34-Y36 PolarHBondContact O-N 2.69Å; Y36-P56 HydrophobicContact CD1-CG 3.91Å; Y36-P56 HydrophobicContact CE1-CG 3.25Å; Y36-P56 HydrophobicContact CE2-CG 3.97Å; Y36-P56 HydrophobicContact CG-CG 4.5Å; Y36-P56 WeakPolarHBondContact OH-CG 3.32Å; Y36-G63 WeakPolarHBondContact OH-CA 3.47Å; Y36-N64 PolarHBondContact OH-N 3.05Å; Y36-S99 VanDerWaalsContact CE1-CB 3.42Å; Y36-S99 WeakPolarHBondContact CE1-OG 3.35Å; Y36-S99 PolarHBondContact OH-OG 3.1Å
37Y98.7Very high98.3Very high0 Ų037.8 Ų37.80%021%0.213CC..THydrogen-bonded Turntrans-88.5-6.4179.9-63.3-56000114.1F28 L31 N35 G39 C40 S99 F101 I152F28-Y37 AromaticContact CD2-CE2 3.94Å; F28-Y37 HydrophobicContact CD2-CE2 3.94Å; F28-Y37 AromaticContact CE2-CE2 3.99Å; F28-Y37 HydrophobicContact CE2-CE2 3.99Å; L31-Y37 HydrophobicContact CB-CD2 4.24Å; L31-Y37 HydrophobicContact CB-CE2 3.53Å; L31-Y37 HydrophobicContact CD1-CE2 4.45Å; L31-Y37 WeakPolarHBondContact CD1-OH 3.36Å; N35-Y37 PolarHBondContact O-N 2.93Å; Y37-G39 PolarHBondContact O-N 3.12Å; Y37-C40 WeakPolarHBondContact O-CB 3.39Å; Y37-C40 PolarHBondContact O-N 2.96Å; Y37-S99 WeakPolarHBondContact CE1-O 3.44Å; Y37-S99 PolarHBondContact OH-O 3.48Å; Y37-S99 VanDerWaalsContact OH-O 3.05Å; Y37-F101 HydrophobicContact CD1-CE1 4.35Å; Y37-F101 HydrophobicContact CE1-CD1 4.35Å; Y37-F101 HydrophobicContact CE1-CE1 4.02Å; Y37-F101 HydrophobicContact CE2-CE1 4.48Å; Y37-I152 HydrophobicContact CD2-CD1 3.64Å; Y37-I152 HydrophobicContact CG-CD1 4.06Å
38N98.3Very high98.3Very high57 Ų5739.8 Ų39.831%0.30523%0.234SC..THydrogen-bonded Turntrans-66.6127.4-179.8-62.715.4000109.2N35 C40 K150N35-N38 HydrophobicContact CB-CB 4.43Å; N35-N38 WeakPolarHBondContact CB-ND2 3.31Å; N35-N38 WeakPolarHBondContact O-CB 3.36Å; N35-N38 PolarHBondContact O-N 3.4Å; N35-N38 PolarHBondContact OD1-ND2 3.16Å; N38-C40 PolarHBondContact O-N 3.29Å; N38-K150 WeakPolarHBondContact CB-O 3.39Å
39G98.1Very high98.2Very high46 Ų4642 Ų4247%0.47424%0.244SC..THydrogen-bonded Turntrans76.90.9-172.300000114.8Y37 I41 H148 I149Y37-G39 PolarHBondContact O-N 3.12Å; G39-I41 PolarHBondContact O-N 3.21Å; G39-H148 PolarHBondContact O-CD2 3.45Å; G39-I149 WeakPolarHBondContact CA-O 2.98Å; G39-I149 PolarHBondContact N-O 3.08Å
40C98.6Very high98.3Very high2 Ų241.1 Ų41.11%0.01424%0.239CC..  trans-65.5132.5171.6-77.60000110Y37 N38 H148 I149Y37-C40 WeakPolarHBondContact O-CB 3.39Å; Y37-C40 PolarHBondContact O-N 2.96Å; N38-C40 PolarHBondContact O-N 3.29Å; C40-H148 CarbonylContact O-C 3.51Å; C40-H148 WeakPolarHBondContact O-CA 3.28Å; C40-I149 HydrophobicContact CB-CD1 4.46Å; C40-I149 PolarHBondContact O-N 3.04Å
41I98.6Very high98.3Very high12 Ų1239.4 Ų39.46%0.06222%0.224CC..BIsolated β-bridgetrans-88.8156.8175.956.9168000112.1G39 H43 T53 R142 D146 V147 H148G39-I41 PolarHBondContact O-N 3.21Å; I41-H43 HydrophobicContact CD1-CB 4.01Å; I41-H43 HydrophobicContact CG1-CB 4.12Å; I41-H43 PolarHBondContact O-N 2.95Å; I41-H43 VanDerWaalsContact O-N 3.11Å; I41-T53 PolarHBondContact O-OG1 3.45Å; I41-R142 VanDerWaalsContact CD1-NH1 3.31Å; I41-D146 HydrophobicContact CG2-CB 3.93Å; I41-V147 CarbonylContact C-O 3.59Å; I41-V147 VanDerWaalsContact CA-O 3.23Å; I41-V147 WeakPolarHBondContact CA-O 3.36Å; I41-H148 WeakPolarHBondContact CG2-CD2 3.45Å; I41-H148 WeakPolarHBondContact CG2-NE2 3.32Å
42F98.6Very high98.3Very high3 Ų340.1 Ų40.11%0.01323%0.228CC..  trans-78.886.1162.8-62.2-87.5000109.8T7 R44 V51 Q52 T53 L131 P143 V147 I149T7-F42 HydrophobicContact CG2-CE2 3.96Å; T7-F42 HydrophobicContact CG2-CZ 3.88Å; F42-R44 VanDerWaalsContact C-N 3.31Å; F42-R44 PolarHBondContact O-N 3.2Å; F42-V51 HydrophobicContact CB-CG2 3.86Å; F42-V51 HydrophobicContact CD1-CG2 3.6Å; F42-V51 HydrophobicContact CG-CG2 4.04Å; F42-Q52 CarbonylContact C-O 3.57Å; F42-Q52 WeakPolarHBondContact CA-O 3.48Å; F42-T53 HydrophobicContact CD1-CG2 3.94Å; F42-T53 HydrophobicContact CE1-CG2 3.76Å; F42-L131 HydrophobicContact CD1-CD1 4.46Å; F42-L131 HydrophobicContact CD2-CD2 3.97Å; F42-L131 HydrophobicContact CE1-CD1 4.08Å; F42-L131 HydrophobicContact CE2-CD2 4.15Å; F42-L131 HydrophobicContact CG-CD2 4.23Å; F42-L131 HydrophobicContact CZ-CD1 4.11Å; F42-P143 VanDerWaalsContact O-CD 3.24Å; F42-P143 WeakPolarHBondContact O-CD 3.24Å; F42-P143 WeakPolarHBondContact O-CG 3.44Å; F42-V147 HydrophobicContact CD2-CB 4.19Å; F42-V147 HydrophobicContact CD2-CG1 3.77Å; F42-V147 WeakPolarHBondContact CD2-O 3.32Å; F42-V147 HydrophobicContact CE2-CG1 4.05Å; F42-V147 PolarHBondContact N-O 3.02Å; F42-I149 HydrophobicContact CE2-CG1 4.14Å; F42-I149 HydrophobicContact CZ-CG1 3.99Å
43H98.5Very high98.3Very high13 Ų1340.1 Ų40.16%0.0623%0.228CC..  trans-76.3-11.3-169.957.1-88.7000115.1I41 Q52 G60 Q100I41-H43 HydrophobicContact CD1-CB 4.01Å; I41-H43 HydrophobicContact CG1-CB 4.12Å; I41-H43 PolarHBondContact O-N 2.95Å; I41-H43 VanDerWaalsContact O-N 3.11Å; H43-Q52 PolarHBondContact N-O 3.25Å; H43-G60 WeakPolarHBondContact CD2-CA 3.31Å; H43-G60 WeakPolarHBondContact NE2-CA 3.46Å; H43-Q100 PolarHBondContact CE1-OE1 3.39Å; H43-Q100 PolarHBondContact NE2-OE1 2.85Å
44R98.5Very high98.4Very high98 Ų9836.9 Ų36.937%0.3720%0.201SC..EExtended strand (participates in β ladder)trans-147.9129.5176.9-173.7-176.5178.4-161.73.3110.9F42 M50 Q52F42-R44 VanDerWaalsContact C-N 3.31Å; F42-R44 PolarHBondContact O-N 3.2Å; R44-M50 HydrophobicContact CG-CE 3.9Å; R44-Q52 HydrophobicContact CB-CB 4.18Å; R44-Q52 PolarHBondContact O-N 2.93Å
45N98.6Very high98.4Very high2 Ų233.4 Ų33.41%0.01118%0.177CC..EExtended strand (participates in β ladder)trans-142.1118-174.9-176.8-3.3000110.1V51 Y105 L131 V136 Y141 P143N45-V51 HydrophobicContact CB-CG2 4.15Å; N45-Y105 VanDerWaalsContact OD1-CE2 3.3Å; N45-Y105 WeakPolarHBondContact OD1-CE2 3.26Å; N45-Y105 PolarHBondContact OD1-OH 3.29Å; N45-L131 PolarHBondContact ND2-O 2.94Å; N45-V136 HydrophobicContact CB-CG1 4Å; N45-Y141 PolarHBondContact N-O 3.35Å; N45-P143 HydrophobicContact CB-CG 4.04Å
46I98.4Very high98.4Very high30 Ų3032 Ų3215%0.15417%0.172CC..EExtended strand (participates in β ladder)trans-123.8107.9-178.8-57.8176.8000107.9G48 F49 M50 Y105 Y141I46-G48 PolarHBondContact O-N 3.17Å; I46-F49 HydrophobicContact CB-CB 3.98Å; I46-F49 HydrophobicContact CB-CD1 4.04Å; I46-F49 HydrophobicContact CD1-CD1 3.96Å; I46-F49 HydrophobicContact CD1-CE1 4.47Å; I46-F49 HydrophobicContact CG2-CB 3.72Å; I46-F49 HydrophobicContact CG2-CD1 4.14Å; I46-F49 HydrophobicContact CG2-CG 4.41Å; I46-F49 WeakPolarHBondContact O-CA 3.26Å; I46-F49 WeakPolarHBondContact O-CB 3.21Å; I46-F49 PolarHBondContact O-N 3.27Å; I46-M50 HydrophobicContact CB-CE 4.5Å; I46-M50 HydrophobicContact CD1-CE 3.83Å; I46-M50 HydrophobicContact CG1-CE 4.05Å; I46-M50 PolarHBondContact N-O 2.69Å; I46-M50 PolarHBondContact O-N 3.08Å; I46-M50 VanDerWaalsContact O-N 3.14Å; I46-Y105 WeakPolarHBondContact O-CD2 3.22Å; I46-Y141 HydrophobicContact CD1-CD1 4.47Å; I46-Y141 HydrophobicContact CD1-CD2 3.96Å; I46-Y141 HydrophobicContact CD1-CE2 4.35Å; I46-Y141 HydrophobicContact CD1-CG 4.01Å; I46-Y141 HydrophobicContact CG1-CD1 3.88Å; I46-Y141 HydrophobicContact CG1-CD2 4.14Å; I46-Y141 HydrophobicContact CG1-CG 3.65Å
47K97.7Very high98.4Very high163 Ų16333 Ų3371%0.70919%0.185SC*.THydrogen-bonded Turntrans-50.9133.6178.9-175.2171.1-174175.80111.9F49 E132K47-F49 PolarHBondContact O-N 3.08Å; K47-E132 HydrophobicContact CB-CG 4.44Å; K47-E132 HydrophobicContact CG-CG 3.92Å
48G97.5Very high98.3Very high43 Ų4333.5 Ų33.544%0.44319%0.191SC..THydrogen-bonded Turntrans73.7-5-176.500000115.1I46 Q108 E132I46-G48 PolarHBondContact O-N 3.17Å; G48-Q108 PolarHBondContact O-NE2 3.01Å; G48-E132 WeakPolarHBondContact CA-OE1 3.48Å; G48-E132 PolarHBondContact N-OE1 2.62Å
49F98.5Very high98.2Very high47 Ų4735.1 Ų35.121%0.20620%0.203CC..THydrogen-bonded Turntrans-113.6-80-177.7-177.3-135.5000112I46 K47 Y105 Q108 H110 L111I46-F49 HydrophobicContact CB-CB 3.98Å; I46-F49 HydrophobicContact CB-CD1 4.04Å; I46-F49 HydrophobicContact CD1-CD1 3.96Å; I46-F49 HydrophobicContact CD1-CE1 4.47Å; I46-F49 HydrophobicContact CG2-CB 3.72Å; I46-F49 HydrophobicContact CG2-CD1 4.14Å; I46-F49 HydrophobicContact CG2-CG 4.41Å; I46-F49 WeakPolarHBondContact O-CA 3.26Å; I46-F49 WeakPolarHBondContact O-CB 3.21Å; I46-F49 PolarHBondContact O-N 3.27Å; K47-F49 PolarHBondContact O-N 3.08Å; F49-Y105 PolarHBondContact O-N 3.48Å; F49-Q108 VanDerWaalsContact CD2-CD 3.44Å; F49-Q108 HydrophobicContact CD2-CG 3.88Å; F49-Q108 HydrophobicContact CE2-CB 4.45Å; F49-Q108 HydrophobicContact CE2-CG 4.03Å; F49-H110 AromaticContact CE2-CE1 3.75Å; F49-H110 AromaticContact CE2-NE2 3.49Å; F49-H110 WeakPolarHBondContact CE2-NE2 3.44Å; F49-H110 AromaticContact CZ-NE2 3.97Å; F49-L111 HydrophobicContact CE2-CD1 3.91Å; F49-L111 HydrophobicContact CE2-CD2 4.3Å; F49-L111 HydrophobicContact CE2-CG 4.37Å; F49-L111 HydrophobicContact CZ-CD1 4.22Å; F49-L111 HydrophobicContact CZ-CD2 4.14Å
50M98.5Very high98.2Very high4 Ų434.1 Ų34.12%0.0219%0.193CC..EExtended strand (participates in β ladder)trans-163.3163.3-17663.785.7-147.700112.4R44 I46 Q52 F102 I103 Y105R44-M50 HydrophobicContact CG-CE 3.9Å; I46-M50 HydrophobicContact CB-CE 4.5Å; I46-M50 HydrophobicContact CD1-CE 3.83Å; I46-M50 HydrophobicContact CG1-CE 4.05Å; I46-M50 PolarHBondContact N-O 2.69Å; I46-M50 PolarHBondContact O-N 3.08Å; I46-M50 VanDerWaalsContact O-N 3.14Å; M50-Q52 HydrophobicContact CE-CB 4.43Å; M50-Q52 HydrophobicContact SD-CB 3.83Å; M50-F102 HydrophobicContact CB-CB 4.41Å; M50-F102 HydrophobicContact CB-CD2 3.94Å; M50-F102 HydrophobicContact CG-CD2 4.31Å; M50-F102 HydrophobicContact SD-CB 3.87Å; M50-F102 HydrophobicContact SD-CG 4.37Å; M50-I103 CarbonylContact C-O 3.55Å; M50-I103 VanDerWaalsContact CA-O 3.22Å; M50-I103 WeakPolarHBondContact CA-O 3.37Å; M50-I103 WeakPolarHBondContact CB-O 3.23Å; M50-Y105 VanDerWaalsContact C-CE2 3.44Å
51V98.8Very high98Very high1 Ų144.9 Ų44.91%0.00623%0.233CC..EExtended strand (participates in β ladder)trans-120.4134.7166.1630000110.2F42 N45 F102 I103 Y105 L128 L131F42-V51 HydrophobicContact CB-CG2 3.86Å; F42-V51 HydrophobicContact CD1-CG2 3.6Å; F42-V51 HydrophobicContact CG-CG2 4.04Å; N45-V51 HydrophobicContact CB-CG2 4.15Å; V51-F102 CarbonylContact O-C 3.53Å; V51-F102 WeakPolarHBondContact O-CA 3.23Å; V51-F102 VanDerWaalsContact O-CB 3.24Å; V51-F102 WeakPolarHBondContact O-CB 3.47Å; V51-I103 HydrophobicContact CG1-CB 4.13Å; V51-I103 PolarHBondContact N-O 2.89Å; V51-I103 PolarHBondContact O-N 2.88Å; V51-Y105 HydrophobicContact CB-CE2 3.95Å; V51-Y105 VanDerWaalsContact CB-OH 3.28Å; V51-Y105 WeakPolarHBondContact CB-OH 3.24Å; V51-Y105 HydrophobicContact CG1-CE1 4.21Å; V51-Y105 HydrophobicContact CG1-CE2 4.42Å; V51-L128 HydrophobicContact CG1-CD1 3.96Å; V51-L131 HydrophobicContact CG1-CD1 4.32Å
52Q98.8Very high97.9Very high21 Ų2145.1 Ų45.110%0.09824%0.239CC..EExtended strand (participates in β ladder)trans-119.2139.4-173.2-171.5179.2-17.100111F42 H43 R44 M50 A90 F101 F102F42-Q52 CarbonylContact C-O 3.57Å; F42-Q52 WeakPolarHBondContact CA-O 3.48Å; H43-Q52 PolarHBondContact N-O 3.25Å; R44-Q52 HydrophobicContact CB-CB 4.18Å; R44-Q52 PolarHBondContact O-N 2.93Å; M50-Q52 HydrophobicContact CE-CB 4.43Å; M50-Q52 HydrophobicContact SD-CB 3.83Å; Q52-A90 HydrophobicContact CG-CB 4.44Å; Q52-F101 WeakPolarHBondContact CA-O 3.46Å; Q52-F102 HydrophobicContact CB-CB 4.04Å; Q52-F102 HydrophobicContact CG-CB 4.26Å
53T98.8Very high97.9Very high1 Ų145.3 Ų45.31%0.00624%0.242CC..EExtended strand (participates in β ladder)trans-148.7-167.3-178.6-173.40000110.1I41 F42 Q100 F101 I149I41-T53 PolarHBondContact O-OG1 3.45Å; F42-T53 HydrophobicContact CD1-CG2 3.94Å; F42-T53 HydrophobicContact CE1-CG2 3.76Å; T53-Q100 VanDerWaalsContact O-CA 3.31Å; T53-Q100 WeakPolarHBondContact O-CA 3.3Å; T53-F101 HydrophobicContact CG2-CD1 4.31Å; T53-F101 HydrophobicContact CG2-CD2 4.11Å; T53-F101 HydrophobicContact CG2-CE1 3.76Å; T53-F101 HydrophobicContact CG2-CE2 3.54Å; T53-F101 HydrophobicContact CG2-CG 4.47Å; T53-F101 HydrophobicContact CG2-CZ 3.34Å; T53-F101 PolarHBondContact N-O 3.18Å; T53-F101 PolarHBondContact O-N 3.29Å; T53-F101 VanDerWaalsContact O-N 3.1Å; T53-I149 HydrophobicContact CG2-CD1 4.06Å
54G98.5Very high97.8Very high0 Ų049 Ų490%026%0.261CS..  trans87.216.7174.200000114.6S99G54-S99 CarbonylContact O-C 3.15Å; G54-S99 WeakPolarHBondContact O-CB 3.35Å; G54-S99 PolarHBondContact O-OG 3.38Å
55D98.5Very high97.8Very high0 Ų044.6 Ų44.60%025%0.246CC..  trans-105.6106.2169.9-177.4-0.1000110.3T57 G58 T59 G60 R61 G62 Q100D55-T57 PolarHBondContact O-N 3.06Å; D55-T57 VanDerWaalsContact O-N 3.11Å; D55-T57 WeakPolarHBondContact OD1-CB 3.47Å; D55-T57 PolarHBondContact OD1-N 3.22Å; D55-T57 PolarHBondContact OD1-OG1 3.49Å; D55-T57 PolarHBondContact OD2-OG1 3.02Å; D55-G58 PolarHBondContact O-N 2.82Å; D55-T59 PolarHBondContact OD2-N 2.94Å; D55-T59 PolarHBondContact OD2-OG1 2.99Å; D55-G60 VanDerWaalsContact OD2-CA 3.28Å; D55-G60 WeakPolarHBondContact OD2-CA 3.45Å; D55-G60 PolarHBondContact OD2-N 3.37Å; D55-R61 PolarHBondContact OD2-N 3.31Å; D55-R61 VanDerWaalsContact OD2-N 3.07Å; D55-G62 WeakPolarHBondContact OD1-CA 3.27Å; D55-G62 PolarHBondContact OD1-N 2.81Å; D55-G62 PolarHBondContact OD2-N 2.63Å; D55-Q100 HydrophobicContact CB-CG 3.9Å
56P97.9Very high97.8Very high65 Ų6547.5 Ų47.542%0.42226%0.261SS..THydrogen-bonded Turntrans-62.4-18.5178.1-22.632.5000114.3Y36 G58Y36-P56 HydrophobicContact CD1-CG 3.91Å; Y36-P56 HydrophobicContact CE1-CG 3.25Å; Y36-P56 HydrophobicContact CE2-CG 3.97Å; Y36-P56 HydrophobicContact CG-CG 4.5Å; Y36-P56 WeakPolarHBondContact OH-CG 3.32Å; P56-G58 VanDerWaalsContact C-N 3.33Å
57T97.5Very high97.8Very high84 Ų8450.1 Ų50.152%0.51527%0.269SS..THydrogen-bonded Turntrans-82.5-15.3175.373.30000112.4D55 T59D55-T57 PolarHBondContact O-N 3.06Å; D55-T57 VanDerWaalsContact O-N 3.11Å; D55-T57 WeakPolarHBondContact OD1-CB 3.47Å; D55-T57 PolarHBondContact OD1-N 3.22Å; D55-T57 PolarHBondContact OD1-OG1 3.49Å; D55-T57 PolarHBondContact OD2-OG1 3.02Å; T57-T59 PolarHBondContact O-N 2.93Å; T57-T59 VanDerWaalsContact O-N 3.12Å; T57-T59 PolarHBondContact OG1-N 2.84Å; T57-T59 PolarHBondContact OG1-OG1 3.41Å
58G97.3Very high97.7Very high12 Ų1245.2 Ų45.212%0.12427%0.265CS..SBendtrans65.76.3-175.400000115.1D55 P56 R142D55-G58 PolarHBondContact O-N 2.82Å; P56-G58 VanDerWaalsContact C-N 3.33Å; G58-R142 PolarHBondContact O-NH1 3.31Å
59T96.9Very high97.7Very high91 Ų9150.2 Ų50.256%0.55827%0.274SS*.SBendtrans-85.4-16.5-175.164.80000113.5D55 T57 R61D55-T59 PolarHBondContact OD2-N 2.94Å; D55-T59 PolarHBondContact OD2-OG1 2.99Å; T57-T59 PolarHBondContact O-N 2.93Å; T57-T59 VanDerWaalsContact O-N 3.12Å; T57-T59 PolarHBondContact OG1-N 2.84Å; T57-T59 PolarHBondContact OG1-OG1 3.41Å; T59-R61 PolarHBondContact OG1-N 3.14Å
60G96.7Very high97.7Very high25 Ų2552.2 Ų52.226%0.25828%0.283SS..SBendtrans78.22.5-168.900000114.1H43 D55 Q100H43-G60 WeakPolarHBondContact CD2-CA 3.31Å; H43-G60 WeakPolarHBondContact NE2-CA 3.46Å; D55-G60 VanDerWaalsContact OD2-CA 3.28Å; D55-G60 WeakPolarHBondContact OD2-CA 3.45Å; D55-G60 PolarHBondContact OD2-N 3.37Å; G60-Q100 VanDerWaalsContact C-NE2 3.33Å; G60-Q100 PolarHBondContact O-NE2 3.36Å; G60-Q100 VanDerWaalsContact O-NE2 3.08Å
61R95.8Very high97.7Very high227 Ų22752.2 Ų52.286%0.85728%0.283SS*.SBendtrans-117.7-12-178.5-58.9-175.4-177.1-151.40.1113.3D55 T59D55-R61 PolarHBondContact OD2-N 3.31Å; D55-R61 VanDerWaalsContact OD2-N 3.07Å; T59-R61 PolarHBondContact OG1-N 3.14Å
62G96.3Very high97.7Very high18 Ų1856.1 Ų56.119%0.18630%0.301CS..  trans-87.3-167.9179.700000112.9D55 Q100D55-G62 WeakPolarHBondContact OD1-CA 3.27Å; D55-G62 PolarHBondContact OD1-N 2.81Å; D55-G62 PolarHBondContact OD2-N 2.63Å; G62-Q100 PolarHBondContact O-NE2 3.18Å
63G97.2Very high97.7Very high7 Ų756 Ų567%0.07230%0.301CS..  trans99.1125.7176.800000114.8Y36 K70 S99Y36-G63 WeakPolarHBondContact OH-CA 3.47Å; G63-K70 PolarHBondContact O-NZ 2.97Å; G63-S99 WeakPolarHBondContact CA-OG 3.39Å
64N97.3Very high97.6Very high89 Ų8957.5 Ų57.548%0.47631%0.308SS..  trans-121.3150.7179.1-66.1-53000110.8Y36 S99Y36-N64 PolarHBondContact OH-N 3.05Å; N64-S99 PolarHBondContact N-OG 2.87Å; N64-S99 WeakPolarHBondContact O-CB 3.5Å
65S98.5Very high97.6Very high6 Ų661.7 Ų61.74%0.04232%0.324CS..  trans-71.6169.7166.975.10000110.7N27 W67 G68 K69N27-S65 WeakPolarHBondContact OD1-CA 3.4Å; N27-S65 WeakPolarHBondContact OD1-CB 3.43Å; S65-W67 PolarHBondContact O-N 3.23Å; S65-W67 VanDerWaalsContact O-N 3.11Å; S65-W67 PolarHBondContact OG-N 2.93Å; S65-W67 VanDerWaalsContact OG-N 3.15Å; S65-G68 PolarHBondContact O-N 3.12Å; S65-K69 WeakPolarHBondContact CB-O 3.44Å; S65-K69 PolarHBondContact OG-O 2.91Å
66I98.4Very high97.3Very high63 Ų6362.8 Ų62.832%0.32333%0.332SS..THydrogen-bonded Turntrans-59-21171.664.3173.1000113.8E26 N27 A30 L31 G68E26-I66 HydrophobicContact CG-CD1 4.2Å; N27-I66 PolarHBondContact OD1-N 3.31Å; A30-I66 HydrophobicContact CB-CD1 3.95Å; A30-I66 HydrophobicContact CB-CG2 3.7Å; L31-I66 HydrophobicContact CD2-CG2 3.73Å; L31-I66 HydrophobicContact CG-CG2 3.68Å; I66-G68 VanDerWaalsContact C-N 3.35Å
67W98.2Very high97.1Very high86 Ų8666.9 Ų66.933%0.32635%0.345SS..THydrogen-bonded Turntrans-90.32.5179.1-52.8-72000113.2K23 E26 N27 S65 K69 F71K23-W67 HydrophobicContact CD-CH2 4.17Å; K23-W67 HydrophobicContact CD-CZ3 4.46Å; K23-W67 HydrophobicContact CG-CH2 3.31Å; K23-W67 HydrophobicContact CG-CZ2 3.96Å; K23-W67 HydrophobicContact CG-CZ3 3.92Å; K23-W67 WeakPolarHBondContact O-CH2 3.47Å; E26-W67 HydrophobicContact CG-CZ2 4.41Å; N27-W67 HydrophobicContact CB-CH2 3.75Å; N27-W67 HydrophobicContact CB-CZ3 3.73Å; S65-W67 PolarHBondContact O-N 3.23Å; S65-W67 VanDerWaalsContact O-N 3.11Å; S65-W67 PolarHBondContact OG-N 2.93Å; S65-W67 VanDerWaalsContact OG-N 3.15Å; W67-K69 HydrophobicContact CB-CG 4.11Å; W67-K69 PolarHBondContact O-N 3.1Å; W67-K69 VanDerWaalsContact O-N 3.1Å; W67-F71 HydrophobicContact CE3-CB 4.15Å; W67-F71 HydrophobicContact CE3-CD1 4.16Å; W67-F71 HydrophobicContact CE3-CG 4.29Å; W67-F71 HydrophobicContact CZ3-CB 3.98Å; W67-F71 AromaticContact CZ3-CD1 3.74Å; W67-F71 HydrophobicContact CZ3-CD1 3.74Å; W67-F71 HydrophobicContact CZ3-CD2 4.28Å; W67-F71 HydrophobicContact CZ3-CE1 4.24Å; W67-F71 AromaticContact CZ3-CG 3.75Å; W67-F71 HydrophobicContact CZ3-CG 3.75Å
68G96.9Very high97Very high60 Ų6070.8 Ų70.862%0.61935%0.352SS*.SBendtrans67.37.3-178.500000114.8S65 I66S65-G68 PolarHBondContact O-N 3.12Å; I66-G68 VanDerWaalsContact C-N 3.35Å
69K96.9Very high97Very high147 Ų14771.4 Ų71.464%0.63935%0.352SS*.SBendtrans-137168.1179.763.8-180178.4-179.10110.8S65 W67S65-K69 WeakPolarHBondContact CB-O 3.44Å; S65-K69 PolarHBondContact OG-O 2.91Å; W67-K69 HydrophobicContact CB-CG 4.11Å; W67-K69 PolarHBondContact O-N 3.1Å; W67-K69 VanDerWaalsContact O-N 3.1Å
70K98Very high97.1Very high89 Ų8971.9 Ų71.939%0.38735%0.347SS..  trans-71.8154.1172.7-55.8-52.2-172.4178.40111.5G63 T96 N97G63-K70 PolarHBondContact O-NZ 2.97Å; K70-T96 WeakPolarHBondContact CD-O 3.45Å; K70-N97 VanDerWaalsContact CA-O 3.27Å; K70-N97 WeakPolarHBondContact CA-O 3.09Å; K70-N97 WeakPolarHBondContact CD-O 3.27Å
71F98.6Very high97.2Very high5 Ų570.7 Ų70.72%0.02233%0.334CS..BIsolated β-bridgetrans-129162.317870.3-86.4000112.5K23 T24 N27 W67 M89 N95 N97 G98K23-F71 HydrophobicContact CD-CB 4.32Å; K23-F71 HydrophobicContact CD-CD2 4.2Å; K23-F71 HydrophobicContact CG-CD2 4.2Å; T24-F71 HydrophobicContact CG2-CE2 4.39Å; T24-F71 HydrophobicContact CG2-CZ 4.36Å; N27-F71 HydrophobicContact CB-CE1 4.21Å; N27-F71 HydrophobicContact CB-CZ 4.2Å; N27-F71 WeakPolarHBondContact ND2-CE1 3.24Å; W67-F71 HydrophobicContact CE3-CB 4.15Å; W67-F71 HydrophobicContact CE3-CD1 4.16Å; W67-F71 HydrophobicContact CE3-CG 4.29Å; W67-F71 HydrophobicContact CZ3-CB 3.98Å; W67-F71 AromaticContact CZ3-CD1 3.74Å; W67-F71 HydrophobicContact CZ3-CD1 3.74Å; W67-F71 HydrophobicContact CZ3-CD2 4.28Å; W67-F71 HydrophobicContact CZ3-CE1 4.24Å; W67-F71 AromaticContact CZ3-CG 3.75Å; W67-F71 HydrophobicContact CZ3-CG 3.75Å; F71-M89 HydrophobicContact CE1-CE 4.32Å; F71-M89 HydrophobicContact CZ-CE 4.04Å; F71-N95 CarbonylContact O-C 3.52Å; F71-N97 HydrophobicContact CD1-CB 3.74Å; F71-N97 VanDerWaalsContact CD1-O 3.24Å; F71-N97 WeakPolarHBondContact CD1-O 3.35Å; F71-N97 HydrophobicContact CD2-CB 3.86Å; F71-N97 HydrophobicContact CE1-CB 3.41Å; F71-N97 VanDerWaalsContact CE1-CB 3.41Å; F71-N97 HydrophobicContact CE2-CB 3.53Å; F71-N97 HydrophobicContact CG-CB 3.96Å; F71-N97 HydrophobicContact CZ-CB 3.31Å; F71-N97 PolarHBondContact N-O 2.72Å; F71-N97 VanDerWaalsContact N-O 3.12Å; F71-N97 PolarHBondContact O-N 3.2Å; F71-N97 VanDerWaalsContact O-N 3.1Å; F71-N97 PolarHBondContact O-ND2 3.14Å; F71-G98 WeakPolarHBondContact CE1-O 3.45Å
72E98.4Very high97.3Very high82 Ų8264 Ų6438%0.38332%0.315SS..  trans-63.2158.7-174.764.1-88-154.600114K23 N95 N97K23-E72 HydrophobicContact CD-CG 4.32Å; K23-E72 WeakPolarHBondContact CD-OE1 3.4Å; K23-E72 WeakPolarHBondContact CE-OE1 3.2Å; K23-E72 WeakPolarHBondContact CE-OE2 3.42Å; K23-E72 IonicContact NZ-OE1 3.24Å; K23-E72 PolarHBondContact NZ-OE1 3.37Å; K23-E72 IonicContact NZ-OE2 2.7Å; K23-E72 PolarHBondContact NZ-OE2 2.78Å; E72-N95 VanDerWaalsContact CA-OD1 3.27Å; E72-N95 WeakPolarHBondContact CA-OD1 3.35Å; E72-N95 HydrophobicContact CB-CB 4.45Å; E72-N95 WeakPolarHBondContact CB-OD1 3.23Å; E72-N97 PolarHBondContact O-ND2 3.44Å
73D98.6Very high97.3Very high19 Ų1965.5 Ų65.510%0.10232%0.321CS..  trans-80.8138.6170.6-61.6-55.6000111.2Y75 N91 P94 N95 N97 T116D73-Y75 HydrophobicContact CB-CD1 4.03Å; D73-Y75 HydrophobicContact CB-CE1 3.41Å; D73-Y75 VanDerWaalsContact CB-CE1 3.41Å; D73-Y75 HydrophobicContact CB-CE2 3.99Å; D73-Y75 VanDerWaalsContact CG-OH 3.23Å; D73-Y75 PolarHBondContact OD2-OH 2.86Å; D73-N91 PolarHBondContact OD1-ND2 2.99Å; D73-P94 WeakPolarHBondContact OD2-CA 3.5Å; D73-N95 PolarHBondContact N-OD1 3.49Å; D73-N95 PolarHBondContact OD2-N 3.48Å; D73-N97 PolarHBondContact OD1-ND2 3.35Å; D73-T116 WeakPolarHBondContact CA-OG1 3.33Å
74E98.3Very high97.4Very high33 Ų3368.1 Ų68.115%0.15433%0.328CS..  trans-111.587.2171.9-64.7175.4122.700109.9T21 P22 K23 T24 T116T21-E74 VanDerWaalsContact CA-OE2 3.24Å; T21-E74 WeakPolarHBondContact CA-OE2 3.48Å; T21-E74 WeakPolarHBondContact CB-OE2 3.35Å; T21-E74 HydrophobicContact CG2-CB 3.88Å; P22-E74 WeakPolarHBondContact CD-OE1 3.41Å; P22-E74 WeakPolarHBondContact CG-OE1 3.24Å; K23-E74 WeakPolarHBondContact CB-OE1 3.22Å; K23-E74 PolarHBondContact N-OE1 2.71Å; K23-E74 PolarHBondContact N-OE2 2.54Å; T24-E74 VanDerWaalsContact CB-OE2 3.23Å; T24-E74 WeakPolarHBondContact CB-OE2 3.47Å; T24-E74 PolarHBondContact N-OE2 2.9Å; T24-E74 PolarHBondContact OG1-OE2 3.11Å; E74-T116 HydrophobicContact CB-CG2 3.96Å; E74-T116 PolarHBondContact N-OG1 2.63Å; E74-T116 VanDerWaalsContact O-CG2 3.31Å; E74-T116 WeakPolarHBondContact O-CG2 3.49Å
75Y96.5Very high97.4Very high87 Ų8763.9 Ų63.934%0.34131%0.306SS..  trans-83149179.7-54.8-41.2000112.6D73 M113D73-Y75 HydrophobicContact CB-CD1 4.03Å; D73-Y75 HydrophobicContact CB-CE1 3.41Å; D73-Y75 VanDerWaalsContact CB-CE1 3.41Å; D73-Y75 HydrophobicContact CB-CE2 3.99Å; D73-Y75 VanDerWaalsContact CG-OH 3.23Å; D73-Y75 PolarHBondContact OD2-OH 2.86Å; Y75-M113 VanDerWaalsContact CB-CE 3.48Å; Y75-M113 HydrophobicContact CD2-CE 3.97Å; Y75-M113 HydrophobicContact CG-CE 4.01Å; Y75-M113 HydrophobicContact CG-SD 4.36Å
76S93.9Very high97.4Very high23 Ų2363.8 Ų63.816%0.16131%0.305CS..  trans-140.9133.8176.7-172.10000111.2Y78 L79S76-Y78 PolarHBondContact O-N 3.15Å; S76-Y78 VanDerWaalsContact O-N 3.17Å; S76-Y78 PolarHBondContact OG-N 2.98Å; S76-L79 PolarHBondContact O-N 2.89Å
77E93.9Very high97.5Very high151 Ų15160.8 Ų60.871%0.70629%0.29SS*.THydrogen-bonded Turntrans-64.8-17.4174.1-62.3-170.9158.300113.2K80E77-K80 WeakPolarHBondContact O-CE 3.48Å
78Y95.5Very high97.5Very high166 Ų16656.7 Ų56.765%0.65127%0.274SS*.THydrogen-bonded Turntrans-94.4-22.4-178.3-56.3-78.2000113.1S76S76-Y78 PolarHBondContact O-N 3.15Å; S76-Y78 VanDerWaalsContact O-N 3.17Å; S76-Y78 PolarHBondContact OG-N 2.98Å
79L97.3Very high97.6Very high26 Ų2653.9 Ų53.914%0.13625%0.245CC..  trans-101.9100.3-178.4-57.1-177.8000109.1F17 R20 T21 S76 V117F17-L79 HydrophobicContact CB-CD1 4.2Å; F17-L79 HydrophobicContact CD2-CD1 3.83Å; F17-L79 HydrophobicContact CD2-CD2 3.58Å; F17-L79 HydrophobicContact CD2-CG 4.33Å; F17-L79 HydrophobicContact CE2-CD2 3.77Å; F17-L79 HydrophobicContact CG-CD1 4.39Å; F17-L79 HydrophobicContact CG-CD2 4.24Å; R20-L79 HydrophobicContact CB-CD1 3.8Å; R20-L79 HydrophobicContact CG-CD1 4.47Å; T21-L79 HydrophobicContact CG2-CD1 4.15Å; S76-L79 PolarHBondContact O-N 2.89Å; L79-V117 HydrophobicContact CB-CB 3.8Å; L79-V117 HydrophobicContact CB-CG1 3.83Å; L79-V117 VanDerWaalsContact CD1-O 3.29Å; L79-V117 WeakPolarHBondContact CD1-O 3.22Å
80K97.9Very high97.7Very high101 Ų10147.5 Ų47.544%0.43922%0.22SC..  trans-122.7154.2-175.4-59.5-169.7-174.3-173.30111.3E77 N82E77-K80 WeakPolarHBondContact O-CE 3.48Å; K80-N82 HydrophobicContact CB-CB 4.21Å; K80-N82 PolarHBondContact O-N 2.86Å; K80-N82 PolarHBondContact O-OD1 2.97Å
81H98.5Very high97.6Very high0 Ų044.4 Ų44.40%021%0.207CC..SBendtrans-79.257.2172.1-55.484.4000110.4S88 F102 K107 Q108 L111 D112 V117H81-S88 PolarHBondContact NE2-OG 2.91Å; H81-F102 AromaticContact NE2-CZ 3.99Å; H81-K107 CarbonylContact O-C 3.46Å; H81-K107 WeakPolarHBondContact O-CA 3.37Å; H81-Q108 HydrophobicContact CB-CB 4Å; H81-Q108 WeakPolarHBondContact CB-O 3.5Å; H81-Q108 PolarHBondContact O-N 3.3Å; H81-L111 PolarHBondContact CE1-O 2.93Å; H81-D112 IonicContact CE1-OD1 3.99Å; H81-D112 IonicContact CG-OD1 3.56Å; H81-D112 PolarHBondContact N-OD1 3.21Å; H81-D112 IonicContact ND1-OD1 2.85Å; H81-D112 PolarHBondContact ND1-OD1 3.17Å; H81-V117 WeakPolarHBondContact CE1-CG2 3.23Å
82N97.5Very high97.4Very high86 Ų8651 Ų5146%0.4624%0.243SC..  trans-101.8-1.5-170.668.2-8.5000114.3K80 K107K80-N82 HydrophobicContact CB-CB 4.21Å; K80-N82 PolarHBondContact O-N 2.86Å; K80-N82 PolarHBondContact O-OD1 2.97Å; N82-K107 VanDerWaalsContact O-CD 3.27Å; N82-K107 WeakPolarHBondContact O-CD 3.47Å; N82-K107 WeakPolarHBondContact O-CE 3.4Å; N82-K107 VanDerWaalsContact O-CG 3.22Å; N82-K107 WeakPolarHBondContact O-CG 3.16Å
83V97.5Very high97.2Very high49 Ų4948.3 Ų48.330%0.29724%0.237SC..SBendtrans-145.3169.4-179.1-65.20000110.6V86 T104V83-V86 HydrophobicContact CG2-CG2 3.76Å; V83-V86 WeakPolarHBondContact O-CG2 3.21Å; V83-T104 PolarHBondContact O-OG1 2.77Å
84R98.4Very high97.1Very high62 Ų6252.2 Ų52.223%0.23426%0.263CS..THydrogen-bonded Turntrans-67.3147.9167.2-179.8175.8-171.583.9-4.4110.1Y105 L125 L128 D129 E132R84-Y105 WeakPolarHBondContact CG-O 3.47Å; R84-Y105 VanDerWaalsContact NH1-CA 3.3Å; R84-Y105 PolarHBondContact NH1-O 2.85Å; R84-L125 HydrophobicContact CG-CD2 4.44Å; R84-L128 HydrophobicContact CG-CD2 3.87Å; R84-D129 IonicContact CZ-OD1 3.47Å; R84-D129 VanDerWaalsContact CZ-OD1 3.29Å; R84-D129 IonicContact NE-OD1 2.62Å; R84-D129 PolarHBondContact NE-OD1 2.91Å; R84-D129 IonicContact NH2-OD1 3.29Å; R84-D129 PolarHBondContact NH2-OD1 2.82Å; R84-E132 IonicContact CZ-OE2 2.71Å; R84-E132 VanDerWaalsContact CZ-OE2 3.25Å; R84-E132 IonicContact NH1-OE2 2.67Å; R84-E132 PolarHBondContact NH1-OE2 2.88Å; R84-E132 IonicContact NH2-OE2 3.25Å; R84-E132 PolarHBondContact NH2-OE2 3.09Å
85G98.6Very high97Very high0 Ų054.9 Ų54.90%028%0.279CS..THydrogen-bonded Turntrans82.518.6173.600000114.3T104 K120 V121G85-T104 PolarHBondContact N-O 3.43Å; G85-K120 CarbonylContact O-C 3.44Å; G85-K120 WeakPolarHBondContact O-CA 3.15Å; G85-V121 PolarHBondContact O-N 2.86Å
86V98.7Very high97.1Very high5 Ų552.5 Ų52.53%0.0327%0.273CS..EExtended strand (participates in β ladder)trans-76.7131.61741790000108.9V83 I103 T104 V117V83-V86 HydrophobicContact CG2-CG2 3.76Å; V83-V86 WeakPolarHBondContact O-CG2 3.21Å; V86-I103 CarbonylContact O-C 3.53Å; V86-I103 WeakPolarHBondContact O-CA 3.27Å; V86-T104 HydrophobicContact CB-CG2 4.38Å; V86-T104 WeakPolarHBondContact CB-OG1 3.49Å; V86-T104 PolarHBondContact N-OG1 3.43Å; V86-T104 VanDerWaalsContact N-OG1 3.17Å; V86-T104 PolarHBondContact O-N 2.99Å; V86-V117 HydrophobicContact CG1-CB 4.29Å; V86-V117 HydrophobicContact CG1-CG1 3.49Å; V86-V117 VanDerWaalsContact CG1-CG1 3.49Å; V86-V117 HydrophobicContact CG1-CG2 3.85Å
87V98.8Very high97.3Very high0 Ų051.4 Ų51.40%027%0.265CS..EExtended strand (participates in β ladder)trans-107.1123.8-177.5-166.60000110I14 F101 F102 I103 F118 G119 V121I14-V87 HydrophobicContact CD1-CG1 4.4Å; I14-V87 HydrophobicContact CD1-CG2 4.04Å; I14-V87 HydrophobicContact CG1-CG2 4.09Å; I14-V87 HydrophobicContact CG2-CB 4.4Å; I14-V87 HydrophobicContact CG2-CG2 3.79Å; V87-F101 HydrophobicContact CG1-CD2 3.82Å; V87-F101 HydrophobicContact CG1-CE2 4.42Å; V87-F102 WeakPolarHBondContact CA-O 3.34Å; V87-I103 HydrophobicContact CG1-CG1 4.39Å; V87-I103 HydrophobicContact CG2-CG1 4.21Å; V87-F118 HydrophobicContact CB-CZ 4.47Å; V87-F118 HydrophobicContact CG1-CE1 3.76Å; V87-F118 HydrophobicContact CG1-CE2 4.14Å; V87-F118 HydrophobicContact CG1-CZ 3.49Å; V87-F118 VanDerWaalsContact CG1-CZ 3.49Å; V87-F118 PolarHBondContact O-N 3.47Å; V87-G119 PolarHBondContact N-O 2.67Å; V87-G119 PolarHBondContact O-N 3.11Å; V87-V121 HydrophobicContact CG2-CG2 4.3Å
88S98.8Very high97.6Very high0 Ų044.3 Ų44.30%023%0.233CC..EExtended strand (participates in β ladder)trans-139.2150.5-172.6-59.30000112.6H81 F101 F102 T116 V117H81-S88 PolarHBondContact NE2-OG 2.91Å; S88-F101 CarbonylContact O-C 3.52Å; S88-F101 VanDerWaalsContact O-CA 3.23Å; S88-F101 WeakPolarHBondContact O-CA 3.37Å; S88-F101 WeakPolarHBondContact O-CB 3.48Å; S88-F102 VanDerWaalsContact CB-CZ 3.42Å; S88-F102 PolarHBondContact N-O 2.99Å; S88-F102 WeakPolarHBondContact O-CD1 3.4Å; S88-F102 PolarHBondContact O-N 2.81Å; S88-T116 CarbonylContact C-O 3.44Å; S88-T116 WeakPolarHBondContact CA-O 3.23Å; S88-T116 WeakPolarHBondContact CB-O 3.49Å; S88-V117 WeakPolarHBondContact OG-CG2 3.18Å
89M98.7Very high97.7Very high0 Ų036.4 Ų36.40%020%0.202CC..EExtended strand (participates in β ladder)trans-69136.9174.9-67.6-56.7-62.400111T24 F71 N97 G98 Q100 F101 F102 Y115 T116 F118T24-M89 HydrophobicContact CG2-CG 3.34Å; T24-M89 HydrophobicContact CG2-SD 3.72Å; F71-M89 HydrophobicContact CE1-CE 4.32Å; F71-M89 HydrophobicContact CZ-CE 4.04Å; M89-N97 HydrophobicContact CB-CB 4.48Å; M89-N97 VanDerWaalsContact CB-OD1 3.22Å; M89-N97 WeakPolarHBondContact CB-OD1 3.29Å; M89-N97 HydrophobicContact CE-CB 4.3Å; M89-G98 WeakPolarHBondContact CE-O 3.34Å; M89-Q100 WeakPolarHBondContact CE-O 3.42Å; M89-F101 HydrophobicContact SD-CB 4.41Å; M89-F102 WeakPolarHBondContact O-CE1 3.38Å; M89-Y115 VanDerWaalsContact O-CD1 3.23Å; M89-Y115 WeakPolarHBondContact O-CD1 3.37Å; M89-T116 PolarHBondContact N-O 2.7Å; M89-F118 HydrophobicContact CG-CD1 3.96Å; M89-F118 HydrophobicContact CG-CE1 4.13Å; M89-F118 HydrophobicContact SD-CD1 4.02Å; M89-F118 HydrophobicContact SD-CE1 3.67Å; M89-F118 HydrophobicContact SD-CZ 4.31Å
90A98.4Very high97.8Very high13 Ų1336.2 Ų36.211%0.10720%0.201CC..  trans-84.6139.8164.400000109.4Q52 Q100 F102Q52-A90 HydrophobicContact CG-CB 4.44Å; A90-Q100 HydrophobicContact CB-CB 3.88Å; A90-Q100 PolarHBondContact N-O 3.31Å; A90-F102 HydrophobicContact CB-CD1 4.22Å
91N97.2Very high97.8Very high25 Ų2531.4 Ų31.413%0.13418%0.18CC..  trans-140.3168.1179.869.339.1000111.2D73 G93 K114 Y115D73-N91 PolarHBondContact OD1-ND2 2.99Å; N91-G93 PolarHBondContact OD1-N 2.93Å; N91-K114 PolarHBondContact ND2-O 2.88Å; N91-Y115 WeakPolarHBondContact OD1-CE1 3.35Å
92N94.1Very high97.8Very high143 Ų14331.8 Ų31.877%0.76518%0.181SC*.SBendtrans-107.834.1175.4-68.3-38.7000111T96N92-T96 VanDerWaalsContact C-OG1 3.31Å; N92-T96 WeakPolarHBondContact CA-OG1 3.39Å; N92-T96 PolarHBondContact N-OG1 3.49Å
93G94.5Very high97.9Very high25 Ų2527.8 Ų27.826%0.25816%0.16SC..SBendtrans115177.1-171.500000113N91 N95 T96N91-G93 PolarHBondContact OD1-N 2.93Å; G93-N95 PolarHBondContact O-N 3.16Å; G93-T96 PolarHBondContact N-OG1 3.23Å; G93-T96 PolarHBondContact O-N 3.35Å; G93-T96 PolarHBondContact O-OG1 3.41Å
94P95.9Very high98Very high101 Ų10125.4 Ų25.466%0.65615%0.146SC*.THydrogen-bonded Turntrans-55.5135.7-172.9-26.334.9000113D73 T96D73-P94 WeakPolarHBondContact OD2-CA 3.5Å; P94-T96 VanDerWaalsContact C-N 3.3Å; P94-T96 PolarHBondContact O-N 2.91Å
95N97.1Very high98Very high90 Ų9022.9 Ų22.948%0.48114%0.136SC..THydrogen-bonded Turntrans58.934.8176.8-53.6-53.2000114.5F71 E72 D73 G93F71-N95 CarbonylContact O-C 3.52Å; E72-N95 VanDerWaalsContact CA-OD1 3.27Å; E72-N95 WeakPolarHBondContact CA-OD1 3.35Å; E72-N95 HydrophobicContact CB-CB 4.45Å; E72-N95 WeakPolarHBondContact CB-OD1 3.23Å; D73-N95 PolarHBondContact N-OD1 3.49Å; D73-N95 PolarHBondContact OD2-N 3.48Å; G93-N95 PolarHBondContact O-N 3.16Å
96T98.1Very high97.9Very high36 Ų3623.7 Ų23.722%0.22115%0.145CC..  trans-116.227.1179.965.70000114.1K70 N92 G93 P94K70-T96 WeakPolarHBondContact CD-O 3.45Å; N92-T96 VanDerWaalsContact C-OG1 3.31Å; N92-T96 WeakPolarHBondContact CA-OG1 3.39Å; N92-T96 PolarHBondContact N-OG1 3.49Å; G93-T96 PolarHBondContact N-OG1 3.23Å; G93-T96 PolarHBondContact O-N 3.35Å; G93-T96 PolarHBondContact O-OG1 3.41Å; P94-T96 VanDerWaalsContact C-N 3.3Å; P94-T96 PolarHBondContact O-N 2.91Å
97N98.6Very high97.9Very high0 Ų030.8 Ų30.80%018%0.175CC..BIsolated β-bridgetrans-65145.3-179.2-62.1-57.8000111.8K70 F71 E72 D73 M89K70-N97 VanDerWaalsContact CA-O 3.27Å; K70-N97 WeakPolarHBondContact CA-O 3.09Å; K70-N97 WeakPolarHBondContact CD-O 3.27Å; F71-N97 HydrophobicContact CD1-CB 3.74Å; F71-N97 VanDerWaalsContact CD1-O 3.24Å; F71-N97 WeakPolarHBondContact CD1-O 3.35Å; F71-N97 HydrophobicContact CD2-CB 3.86Å; F71-N97 HydrophobicContact CE1-CB 3.41Å; F71-N97 VanDerWaalsContact CE1-CB 3.41Å; F71-N97 HydrophobicContact CE2-CB 3.53Å; F71-N97 HydrophobicContact CG-CB 3.96Å; F71-N97 HydrophobicContact CZ-CB 3.31Å; F71-N97 PolarHBondContact N-O 2.72Å; F71-N97 VanDerWaalsContact N-O 3.12Å; F71-N97 PolarHBondContact O-N 3.2Å; F71-N97 VanDerWaalsContact O-N 3.1Å; F71-N97 PolarHBondContact O-ND2 3.14Å; E72-N97 PolarHBondContact O-ND2 3.44Å; D73-N97 PolarHBondContact OD1-ND2 3.35Å; M89-N97 HydrophobicContact CB-CB 4.48Å; M89-N97 VanDerWaalsContact CB-OD1 3.22Å; M89-N97 WeakPolarHBondContact CB-OD1 3.29Å; M89-N97 HydrophobicContact CE-CB 4.3Å
98G98.6Very high97.9Very high3 Ų331.9 Ų31.93%0.03118%0.18CC..  trans-137.9-120.7-178.500000111.6N27 F71 M89N27-G98 PolarHBondContact ND2-O 3.29Å; F71-G98 WeakPolarHBondContact CE1-O 3.45Å; M89-G98 WeakPolarHBondContact CE-O 3.34Å
99S98.7Very high97.8Very high0 Ų036.1 Ų36.10%021%0.207CC..SBendtrans-107.8-17.2173.860.60000114.2Y36 Y37 G54 G63 N64Y36-S99 VanDerWaalsContact CE1-CB 3.42Å; Y36-S99 WeakPolarHBondContact CE1-OG 3.35Å; Y36-S99 PolarHBondContact OH-OG 3.1Å; Y37-S99 WeakPolarHBondContact CE1-O 3.44Å; Y37-S99 PolarHBondContact OH-O 3.48Å; Y37-S99 VanDerWaalsContact OH-O 3.05Å; G54-S99 CarbonylContact O-C 3.15Å; G54-S99 WeakPolarHBondContact O-CB 3.35Å; G54-S99 PolarHBondContact O-OG 3.38Å; G63-S99 WeakPolarHBondContact CA-OG 3.39Å; N64-S99 PolarHBondContact N-OG 2.87Å; N64-S99 WeakPolarHBondContact O-CB 3.5Å
100Q98.8Very high97.8Very high21 Ų2140.8 Ų40.810%0.09823%0.229CC..  trans-72.9138.2-176.7-66.8-169.942.500111H43 T53 D55 G60 G62 M89 A90H43-Q100 PolarHBondContact CE1-OE1 3.39Å; H43-Q100 PolarHBondContact NE2-OE1 2.85Å; T53-Q100 VanDerWaalsContact O-CA 3.31Å; T53-Q100 WeakPolarHBondContact O-CA 3.3Å; D55-Q100 HydrophobicContact CB-CG 3.9Å; G60-Q100 VanDerWaalsContact C-NE2 3.33Å; G60-Q100 PolarHBondContact O-NE2 3.36Å; G60-Q100 VanDerWaalsContact O-NE2 3.08Å; G62-Q100 PolarHBondContact O-NE2 3.18Å; M89-Q100 WeakPolarHBondContact CE-O 3.42Å; A90-Q100 HydrophobicContact CB-CB 3.88Å; A90-Q100 PolarHBondContact N-O 3.31Å
101F98.9Very high97.7Very high0 Ų040.7 Ų40.70%023%0.227CC..EExtended strand (participates in β ladder)trans-141164.317666.8-87.8000110.3L5 F28 Y37 Q52 T53 V87 S88 M89 F118 I149L5-F101 HydrophobicContact CD1-CE2 4.15Å; L5-F101 HydrophobicContact CD1-CZ 3.99Å; F28-F101 HydrophobicContact CD2-CD1 4.45Å; F28-F101 HydrophobicContact CE2-CD1 4.09Å; F28-F101 AromaticContact CE2-CE1 3.82Å; F28-F101 HydrophobicContact CE2-CE1 3.82Å; F28-F101 HydrophobicContact CE2-CZ 4.08Å; Y37-F101 HydrophobicContact CD1-CE1 4.35Å; Y37-F101 HydrophobicContact CE1-CD1 4.35Å; Y37-F101 HydrophobicContact CE1-CE1 4.02Å; Y37-F101 HydrophobicContact CE2-CE1 4.48Å; Q52-F101 WeakPolarHBondContact CA-O 3.46Å; T53-F101 HydrophobicContact CG2-CD1 4.31Å; T53-F101 HydrophobicContact CG2-CD2 4.11Å; T53-F101 HydrophobicContact CG2-CE1 3.76Å; T53-F101 HydrophobicContact CG2-CE2 3.54Å; T53-F101 HydrophobicContact CG2-CG 4.47Å; T53-F101 HydrophobicContact CG2-CZ 3.34Å; T53-F101 PolarHBondContact N-O 3.18Å; T53-F101 PolarHBondContact O-N 3.29Å; T53-F101 VanDerWaalsContact O-N 3.1Å; V87-F101 HydrophobicContact CG1-CD2 3.82Å; V87-F101 HydrophobicContact CG1-CE2 4.42Å; S88-F101 CarbonylContact O-C 3.52Å; S88-F101 VanDerWaalsContact O-CA 3.23Å; S88-F101 WeakPolarHBondContact O-CA 3.37Å; S88-F101 WeakPolarHBondContact O-CB 3.48Å; M89-F101 HydrophobicContact SD-CB 4.41Å; F101-F118 HydrophobicContact CB-CE1 3.94Å; F101-F118 HydrophobicContact CB-CZ 4.05Å; F101-F118 HydrophobicContact CG-CZ 4.3Å; F101-I149 HydrophobicContact CZ-CD1 4.35Å
102F98.9Very high97.7Very high9 Ų941.3 Ų41.34%0.03923%0.23CC..EExtended strand (participates in β ladder)trans-135.4157.3175.863.8-92.9000111.8M50 V51 Q52 H81 V87 S88 M89 A90 T104 L111 Y115M50-F102 HydrophobicContact CB-CB 4.41Å; M50-F102 HydrophobicContact CB-CD2 3.94Å; M50-F102 HydrophobicContact CG-CD2 4.31Å; M50-F102 HydrophobicContact SD-CB 3.87Å; M50-F102 HydrophobicContact SD-CG 4.37Å; V51-F102 CarbonylContact O-C 3.53Å; V51-F102 WeakPolarHBondContact O-CA 3.23Å; V51-F102 VanDerWaalsContact O-CB 3.24Å; V51-F102 WeakPolarHBondContact O-CB 3.47Å; Q52-F102 HydrophobicContact CB-CB 4.04Å; Q52-F102 HydrophobicContact CG-CB 4.26Å; H81-F102 AromaticContact NE2-CZ 3.99Å; V87-F102 WeakPolarHBondContact CA-O 3.34Å; S88-F102 VanDerWaalsContact CB-CZ 3.42Å; S88-F102 PolarHBondContact N-O 2.99Å; S88-F102 WeakPolarHBondContact O-CD1 3.4Å; S88-F102 PolarHBondContact O-N 2.81Å; M89-F102 WeakPolarHBondContact O-CE1 3.38Å; A90-F102 HydrophobicContact CB-CD1 4.22Å; F102-T104 HydrophobicContact CD2-CG2 4.26Å; F102-T104 HydrophobicContact CE2-CG2 3.99Å; F102-L111 HydrophobicContact CE2-CD1 3.8Å; F102-L111 HydrophobicContact CZ-CD1 3.98Å; F102-Y115 AromaticContact CE1-CD1 3.95Å; F102-Y115 HydrophobicContact CE1-CD1 3.95Å; F102-Y115 AromaticContact CE1-CG 3.96Å; F102-Y115 HydrophobicContact CE1-CG 3.96Å; F102-Y115 HydrophobicContact CZ-CD1 4.42Å; F102-Y115 HydrophobicContact CZ-CD2 4.31Å; F102-Y115 AromaticContact CZ-CG 3.98Å; F102-Y115 HydrophobicContact CZ-CG 3.98Å
103I98.9Very high97.9Very high1 Ų139.6 Ų39.61%0.00522%0.219CC..EExtended strand (participates in β ladder)trans-116.8128.2175.2-52177.2000108I12 I14 M50 V51 V86 V87 V121 L128I12-I103 HydrophobicContact CD1-CD1 4.25Å; I12-I103 HydrophobicContact CG2-CD1 4.22Å; I14-I103 HydrophobicContact CD1-CD1 4.43Å; M50-I103 CarbonylContact C-O 3.55Å; M50-I103 VanDerWaalsContact CA-O 3.22Å; M50-I103 WeakPolarHBondContact CA-O 3.37Å; M50-I103 WeakPolarHBondContact CB-O 3.23Å; V51-I103 HydrophobicContact CG1-CB 4.13Å; V51-I103 PolarHBondContact N-O 2.89Å; V51-I103 PolarHBondContact O-N 2.88Å; V86-I103 CarbonylContact O-C 3.53Å; V86-I103 WeakPolarHBondContact O-CA 3.27Å; V87-I103 HydrophobicContact CG1-CG1 4.39Å; V87-I103 HydrophobicContact CG2-CG1 4.21Å; I103-V121 HydrophobicContact CD1-CG2 4.35Å; I103-V121 HydrophobicContact CG2-CG2 3.76Å; I103-L128 HydrophobicContact CB-CD1 4.2Å; I103-L128 HydrophobicContact CG2-CD1 3.81Å; I103-L128 HydrophobicContact CG2-CD2 3.91Å
104T98.8Very high98Very high0 Ų044 Ų440%023%0.231CC..EExtended strand (participates in β ladder)trans-78.6141.1179.863.70000112.5V83 G85 V86 F102 G106 Q108V83-T104 PolarHBondContact O-OG1 2.77Å; G85-T104 PolarHBondContact N-O 3.43Å; V86-T104 HydrophobicContact CB-CG2 4.38Å; V86-T104 WeakPolarHBondContact CB-OG1 3.49Å; V86-T104 PolarHBondContact N-OG1 3.43Å; V86-T104 VanDerWaalsContact N-OG1 3.17Å; V86-T104 PolarHBondContact O-N 2.99Å; F102-T104 HydrophobicContact CD2-CG2 4.26Å; F102-T104 HydrophobicContact CE2-CG2 3.99Å; T104-G106 WeakPolarHBondContact CB-O 3.35Å; T104-G106 PolarHBondContact OG1-O 3.05Å; T104-Q108 HydrophobicContact CG2-CG 4.13Å
105Y98.7Very high98.1Very high9 Ų942.4 Ų42.44%0.03521%0.212CC..SBendtrans-85-11172-68.3-51.3000113.2N45 I46 F49 M50 V51 R84 L128 L131 E132N45-Y105 VanDerWaalsContact OD1-CE2 3.3Å; N45-Y105 WeakPolarHBondContact OD1-CE2 3.26Å; N45-Y105 PolarHBondContact OD1-OH 3.29Å; I46-Y105 WeakPolarHBondContact O-CD2 3.22Å; F49-Y105 PolarHBondContact O-N 3.48Å; M50-Y105 VanDerWaalsContact C-CE2 3.44Å; V51-Y105 HydrophobicContact CB-CE2 3.95Å; V51-Y105 VanDerWaalsContact CB-OH 3.28Å; V51-Y105 WeakPolarHBondContact CB-OH 3.24Å; V51-Y105 HydrophobicContact CG1-CE1 4.21Å; V51-Y105 HydrophobicContact CG1-CE2 4.42Å; R84-Y105 WeakPolarHBondContact CG-O 3.47Å; R84-Y105 VanDerWaalsContact NH1-CA 3.3Å; R84-Y105 PolarHBondContact NH1-O 2.85Å; Y105-L128 HydrophobicContact CD1-CD1 3.83Å; Y105-L128 HydrophobicContact CD1-CD2 4.13Å; Y105-L128 HydrophobicContact CD1-CG 3.65Å; Y105-L128 HydrophobicContact CE1-CD1 3.32Å; Y105-L128 HydrophobicContact CE1-CD2 4.43Å; Y105-L128 HydrophobicContact CE1-CG 3.51Å; Y105-L128 VanDerWaalsContact CE1-O 3.29Å; Y105-L128 WeakPolarHBondContact CE1-O 3.33Å; Y105-L131 VanDerWaalsContact OH-C 3.26Å; Y105-L131 WeakPolarHBondContact OH-CB 3.1Å; Y105-E132 HydrophobicContact CD1-CB 3.94Å; Y105-E132 HydrophobicContact CD1-CG 4.13Å; Y105-E132 WeakPolarHBondContact CD1-OE2 3.36Å; Y105-E132 HydrophobicContact CD2-CB 4.45Å; Y105-E132 HydrophobicContact CD2-CG 4.03Å; Y105-E132 HydrophobicContact CE1-CB 3.56Å; Y105-E132 HydrophobicContact CE1-CG 4.15Å; Y105-E132 HydrophobicContact CE2-CB 4.13Å; Y105-E132 HydrophobicContact CE2-CG 4.07Å; Y105-E132 HydrophobicContact CG-CB 4.36Å; Y105-E132 HydrophobicContact CG-CG 4.05Å; Y105-E132 WeakPolarHBondContact OH-CA 3.35Å; Y105-E132 PolarHBondContact OH-N 2.83Å; Y105-E132 VanDerWaalsContact OH-N 3.12Å
106G97.8Very high98.2Very high17 Ų1738.1 Ų38.118%0.17519%0.189CC..SBendtrans-170.4-164.5-179.800000112.1T104 Q108T104-G106 WeakPolarHBondContact CB-O 3.35Å; T104-G106 PolarHBondContact OG1-O 3.05Å; G106-Q108 PolarHBondContact O-N 3.05Å
107K98.1Very high98.2Very high154 Ų15436.9 Ų36.967%0.6718%0.181SC*.  trans-69.7126.1179.3-48.1-164.4176.4173.20110.4H81 N82H81-K107 CarbonylContact O-C 3.46Å; H81-K107 WeakPolarHBondContact O-CA 3.37Å; N82-K107 VanDerWaalsContact O-CD 3.27Å; N82-K107 WeakPolarHBondContact O-CD 3.47Å; N82-K107 WeakPolarHBondContact O-CE 3.4Å; N82-K107 VanDerWaalsContact O-CG 3.22Å; N82-K107 WeakPolarHBondContact O-CG 3.16Å
108Q98.3Very high98.2Very high23 Ų2336.9 Ų36.911%0.10718%0.181CC..  trans-133.359.5179.6-55-54.6-23.300111.9G48 F49 H81 T104 G106 H110 L111G48-Q108 PolarHBondContact O-NE2 3.01Å; F49-Q108 VanDerWaalsContact CD2-CD 3.44Å; F49-Q108 HydrophobicContact CD2-CG 3.88Å; F49-Q108 HydrophobicContact CE2-CB 4.45Å; F49-Q108 HydrophobicContact CE2-CG 4.03Å; H81-Q108 HydrophobicContact CB-CB 4Å; H81-Q108 WeakPolarHBondContact CB-O 3.5Å; H81-Q108 PolarHBondContact O-N 3.3Å; T104-Q108 HydrophobicContact CG2-CG 4.13Å; G106-Q108 PolarHBondContact O-N 3.05Å; Q108-H110 PolarHBondContact O-N 2.62Å; Q108-H110 PolarHBondContact OE1-CE1 2.97Å; Q108-L111 HydrophobicContact CB-CB 4.49Å; Q108-L111 HydrophobicContact CB-CD1 3.56Å; Q108-L111 HydrophobicContact CB-CG 3.84Å; Q108-L111 HydrophobicContact CG-CD1 4.17Å; Q108-L111 WeakPolarHBondContact O-CB 3.42Å; Q108-L111 PolarHBondContact O-N 3.4Å
109P97.6Very high98.2Very high88 Ų8836.7 Ų36.757%0.57118%0.18SC*.G310 helixtrans-59.8-20-173.525.3-35.7000114.1L111 D112P109-L111 PolarHBondContact O-N 2.78Å; P109-D112 WeakPolarHBondContact O-CB 3.42Å; P109-D112 PolarHBondContact O-N 2.76Å
110H97.4Very high98.2Very high99 Ų9940.7 Ų40.746%0.45820%0.197SC..G310 helixtrans-70.5-10.5175.867.2-95.7000114F49 Q108 K114F49-H110 AromaticContact CE2-CE1 3.75Å; F49-H110 AromaticContact CE2-NE2 3.49Å; F49-H110 WeakPolarHBondContact CE2-NE2 3.44Å; F49-H110 AromaticContact CZ-NE2 3.97Å; Q108-H110 PolarHBondContact O-N 2.62Å; Q108-H110 PolarHBondContact OE1-CE1 2.97Å; H110-K114 WeakPolarHBondContact O-CD 3.48Å; H110-K114 WeakPolarHBondContact O-CE 3.06Å; H110-K114 PolarHBondContact O-NZ 2.95Å
111L97.9Very high98.2Very high10 Ų1040.1 Ų40.15%0.05220%0.195CC..G310 helixtrans-91.6-14.1174-57-177.1000112.8F49 H81 F102 Q108 P109 K114 Y115F49-L111 HydrophobicContact CE2-CD1 3.91Å; F49-L111 HydrophobicContact CE2-CD2 4.3Å; F49-L111 HydrophobicContact CE2-CG 4.37Å; F49-L111 HydrophobicContact CZ-CD1 4.22Å; F49-L111 HydrophobicContact CZ-CD2 4.14Å; H81-L111 PolarHBondContact CE1-O 2.93Å; F102-L111 HydrophobicContact CE2-CD1 3.8Å; F102-L111 HydrophobicContact CZ-CD1 3.98Å; Q108-L111 HydrophobicContact CB-CB 4.49Å; Q108-L111 HydrophobicContact CB-CD1 3.56Å; Q108-L111 HydrophobicContact CB-CG 3.84Å; Q108-L111 HydrophobicContact CG-CD1 4.17Å; Q108-L111 WeakPolarHBondContact O-CB 3.42Å; Q108-L111 PolarHBondContact O-N 3.4Å; P109-L111 PolarHBondContact O-N 2.78Å; L111-K114 PolarHBondContact O-N 3.39Å; L111-Y115 HydrophobicContact CB-CD2 3.94Å; L111-Y115 HydrophobicContact CD2-CD2 3.84Å; L111-Y115 HydrophobicContact CD2-CE2 3.56Å; L111-Y115 HydrophobicContact CG-CD2 4.39Å; L111-Y115 PolarHBondContact O-N 2.74Å
112D97.2Very high98.1Very high39 Ų3943.4 Ų43.421%0.20921%0.212CC..THydrogen-bonded Turntrans-59.9141178.9-66-13.2000110.5H81 P109 K114H81-D112 IonicContact CE1-OD1 3.99Å; H81-D112 IonicContact CG-OD1 3.56Å; H81-D112 PolarHBondContact N-OD1 3.21Å; H81-D112 IonicContact ND1-OD1 2.85Å; H81-D112 PolarHBondContact ND1-OD1 3.17Å; P109-D112 WeakPolarHBondContact O-CB 3.42Å; P109-D112 PolarHBondContact O-N 2.76Å; D112-K114 PolarHBondContact O-N 2.93Å; D112-K114 VanDerWaalsContact O-N 3.09Å
113M96.3Very high98Very high107 Ų10747.5 Ų47.553%0.52723%0.234SC..THydrogen-bonded Turntrans57.318.9-177-51.5-60.5-6700114.6Y75Y75-M113 VanDerWaalsContact CB-CE 3.48Å; Y75-M113 HydrophobicContact CD2-CE 3.97Å; Y75-M113 HydrophobicContact CG-CE 4.01Å; Y75-M113 HydrophobicContact CG-SD 4.36Å
114K97.3Very high97.9Very high116 Ų11647.6 Ų47.650%0.50424%0.236SC..THydrogen-bonded Turntrans-121.8-32.3173.2-62.5-179.5-173.1163.10112.8N91 H110 L111 D112N91-K114 PolarHBondContact ND2-O 2.88Å; H110-K114 WeakPolarHBondContact O-CD 3.48Å; H110-K114 WeakPolarHBondContact O-CE 3.06Å; H110-K114 PolarHBondContact O-NZ 2.95Å; L111-K114 PolarHBondContact O-N 3.39Å; D112-K114 PolarHBondContact O-N 2.93Å; D112-K114 VanDerWaalsContact O-N 3.09Å
115Y98.4Very high97.9Very high69 Ų6951.3 Ų51.327%0.27126%0.255SS..SBendtrans-126.2134.1178.1-59.4-82.2000109.1M89 N91 F102 L111 V117M89-Y115 VanDerWaalsContact O-CD1 3.23Å; M89-Y115 WeakPolarHBondContact O-CD1 3.37Å; N91-Y115 WeakPolarHBondContact OD1-CE1 3.35Å; F102-Y115 AromaticContact CE1-CD1 3.95Å; F102-Y115 HydrophobicContact CE1-CD1 3.95Å; F102-Y115 AromaticContact CE1-CG 3.96Å; F102-Y115 HydrophobicContact CE1-CG 3.96Å; F102-Y115 HydrophobicContact CZ-CD1 4.42Å; F102-Y115 HydrophobicContact CZ-CD2 4.31Å; F102-Y115 AromaticContact CZ-CG 3.98Å; F102-Y115 HydrophobicContact CZ-CG 3.98Å; L111-Y115 HydrophobicContact CB-CD2 3.94Å; L111-Y115 HydrophobicContact CD2-CD2 3.84Å; L111-Y115 HydrophobicContact CD2-CE2 3.56Å; L111-Y115 HydrophobicContact CG-CD2 4.39Å; L111-Y115 PolarHBondContact O-N 2.74Å; Y115-V117 PolarHBondContact O-N 2.78Å
116T98.6Very high97.8Very high0 Ų056.3 Ų56.30%028%0.279CS..  trans-69.5111.6177.6-66.40000110.5T21 T24 D73 E74 S88 M89T21-T116 HydrophobicContact CG2-CG2 3.8Å; T24-T116 HydrophobicContact CG2-CG2 4.04Å; T24-T116 WeakPolarHBondContact OG1-CG2 3.34Å; D73-T116 WeakPolarHBondContact CA-OG1 3.33Å; E74-T116 HydrophobicContact CB-CG2 3.96Å; E74-T116 PolarHBondContact N-OG1 2.63Å; E74-T116 VanDerWaalsContact O-CG2 3.31Å; E74-T116 WeakPolarHBondContact O-CG2 3.49Å; S88-T116 CarbonylContact C-O 3.44Å; S88-T116 WeakPolarHBondContact CA-O 3.23Å; S88-T116 WeakPolarHBondContact CB-O 3.49Å; M89-T116 PolarHBondContact N-O 2.7Å
117V98.7Very high97.9Very high9 Ų955.9 Ų55.96%0.05527%0.272CS..EExtended strand (participates in β ladder)trans-76.4118.1168.2177.10000108F17 T21 L79 H81 V86 S88 Y115F17-V117 HydrophobicContact CE2-CG1 4.45Å; T21-V117 WeakPolarHBondContact CG2-O 3.29Å; L79-V117 HydrophobicContact CB-CB 3.8Å; L79-V117 HydrophobicContact CB-CG1 3.83Å; L79-V117 VanDerWaalsContact CD1-O 3.29Å; L79-V117 WeakPolarHBondContact CD1-O 3.22Å; H81-V117 WeakPolarHBondContact CE1-CG2 3.23Å; V86-V117 HydrophobicContact CG1-CB 4.29Å; V86-V117 HydrophobicContact CG1-CG1 3.49Å; V86-V117 VanDerWaalsContact CG1-CG1 3.49Å; V86-V117 HydrophobicContact CG1-CG2 3.85Å; S88-V117 WeakPolarHBondContact OG-CG2 3.18Å; Y115-V117 PolarHBondContact O-N 2.78Å
118F98.6Very high97.8Very high0 Ų048.5 Ų48.50%024%0.241CC..EExtended strand (participates in β ladder)trans-123.5-4.1-177.472.7-87.5000113.6V16 F17 T21 T24 F28 V87 M89 F101V16-F118 HydrophobicContact CG1-CD2 4.47Å; F17-F118 PolarHBondContact N-O 3.33Å; T21-F118 WeakPolarHBondContact OG1-CB 3.29Å; T24-F118 HydrophobicContact CG2-CB 3.54Å; T24-F118 HydrophobicContact CG2-CD1 3.78Å; T24-F118 HydrophobicContact CG2-CD2 4.36Å; T24-F118 HydrophobicContact CG2-CG 3.64Å; F28-F118 HydrophobicContact CB-CD2 4.41Å; F28-F118 HydrophobicContact CB-CE2 3.96Å; F28-F118 HydrophobicContact CD1-CD2 4.44Å; F28-F118 AromaticContact CD1-CE2 3.71Å; F28-F118 HydrophobicContact CD1-CE2 3.71Å; F28-F118 AromaticContact CD2-CE2 3.66Å; F28-F118 HydrophobicContact CD2-CE2 3.66Å; F28-F118 AromaticContact CD2-CZ 3.77Å; F28-F118 HydrophobicContact CD2-CZ 3.77Å; F28-F118 HydrophobicContact CE1-CE2 4.05Å; F28-F118 HydrophobicContact CE2-CE2 4.03Å; F28-F118 HydrophobicContact CE2-CZ 4.05Å; F28-F118 HydrophobicContact CG-CD2 4.32Å; F28-F118 AromaticContact CG-CE2 3.49Å; F28-F118 HydrophobicContact CG-CE2 3.49Å; F28-F118 VanDerWaalsContact CG-CE2 3.49Å; F28-F118 HydrophobicContact CG-CZ 4.07Å; F28-F118 HydrophobicContact CZ-CE2 4.21Å; V87-F118 HydrophobicContact CB-CZ 4.47Å; V87-F118 HydrophobicContact CG1-CE1 3.76Å; V87-F118 HydrophobicContact CG1-CE2 4.14Å; V87-F118 HydrophobicContact CG1-CZ 3.49Å; V87-F118 VanDerWaalsContact CG1-CZ 3.49Å; V87-F118 PolarHBondContact O-N 3.47Å; M89-F118 HydrophobicContact CG-CD1 3.96Å; M89-F118 HydrophobicContact CG-CE1 4.13Å; M89-F118 HydrophobicContact SD-CD1 4.02Å; M89-F118 HydrophobicContact SD-CE1 3.67Å; M89-F118 HydrophobicContact SD-CZ 4.31Å; F101-F118 HydrophobicContact CB-CE1 3.94Å; F101-F118 HydrophobicContact CB-CZ 4.05Å; F101-F118 HydrophobicContact CG-CZ 4.3Å
119G98.4Very high97.8Very high0 Ų050.5 Ų50.50%025%0.252CS..EExtended strand (participates in β ladder)trans-164.4179.217700000114.3E15 V87E15-G119 CarbonylContact O-C 3.54Å; E15-G119 WeakPolarHBondContact O-CA 3.28Å; V87-G119 PolarHBondContact N-O 2.67Å; V87-G119 PolarHBondContact O-N 3.11Å
120K98.3Very high97.9Very high84 Ų8450.6 Ų50.637%0.36525%0.245SC..EExtended strand (participates in β ladder)trans-147138.2177.1-173.6-176.1174.1-173.10110.6I14 E15 F17 G85 I122I14-K120 CarbonylContact C-O 3.52Å; I14-K120 WeakPolarHBondContact CA-O 3.27Å; E15-K120 PolarHBondContact N-O 2.78Å; E15-K120 PolarHBondContact O-N 3.25Å; F17-K120 HydrophobicContact CE2-CB 4.13Å; F17-K120 HydrophobicContact CZ-CB 3.61Å; G85-K120 CarbonylContact O-C 3.44Å; G85-K120 WeakPolarHBondContact O-CA 3.15Å; K120-I122 PolarHBondContact O-N 2.9Å
121V98.4Very high97.9Very high8 Ų845.9 Ų45.95%0.04822%0.223CC..EExtended strand (participates in β ladder)trans-63.2123.2169.8-178.70000109.1I12 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 3.7Å; K13-V121 CarbonylContact O-C 3.49Å; K13-V121 VanDerWaalsContact O-CA 3.3Å; K13-V121 WeakPolarHBondContact O-CA 3.36Å; I14-V121 HydrophobicContact CG1-CG2 4.31Å; G85-V121 PolarHBondContact O-N 2.86Å; V87-V121 HydrophobicContact CG2-CG2 4.3Å; I103-V121 HydrophobicContact CD1-CG2 4.35Å; I103-V121 HydrophobicContact CG2-CG2 3.76Å; V121-D123 WeakPolarHBondContact CG1-O 3.22Å; V121-L125 HydrophobicContact CB-CD2 4.4Å; V121-L125 HydrophobicContact CG1-CD2 3.96Å
122I97.2Very high97.9Very high69 Ų6946.9 Ų46.935%0.35423%0.227SC..EExtended strand (participates in β ladder)trans-111.3-16.4178.256.4166.2000112.7K13 E15 K120K13-I122 HydrophobicContact CB-CG1 4.14Å; K13-I122 HydrophobicContact CD-CD1 4.13Å; K13-I122 HydrophobicContact CD-CG1 4.34Å; K13-I122 HydrophobicContact CG-CD1 4.03Å; K13-I122 HydrophobicContact CG-CG1 3.93Å; K13-I122 WeakPolarHBondContact O-CG1 3.45Å; K13-I122 PolarHBondContact O-N 2.97Å; E15-I122 HydrophobicContact CB-CD1 4.23Å; E15-I122 HydrophobicContact CB-CG1 4.48Å; E15-I122 HydrophobicContact CB-CG2 3.63Å; K120-I122 PolarHBondContact O-N 2.9Å
123D97.3Very high98Very high96 Ų9651.2 Ų51.251%0.51324%0.244SC..EExtended strand (participates in β ladder)trans-152.6154.3173.5-159.88.8000110.4K13 V121K13-D123 HydrophobicContact CB-CB 3.69Å; K13-D123 HydrophobicContact CD-CB 4.33Å; K13-D123 PolarHBondContact N-O 2.86Å; K13-D123 PolarHBondContact O-N 3.12Å; V121-D123 WeakPolarHBondContact CG1-O 3.22Å
124G97.5Very high98.1Very high3 Ų347.9 Ų47.93%0.03123%0.228CC..  trans84.836.3-177.900000114.8D11 E126 T127 L128D11-G124 WeakPolarHBondContact O-CA 3.3Å; G124-E126 VanDerWaalsContact C-N 3.26Å; G124-E126 PolarHBondContact O-N 2.82Å; G124-T127 WeakPolarHBondContact O-CB 3.16Å; G124-T127 PolarHBondContact O-N 2.78Å; G124-L128 PolarHBondContact O-N 3.46Å
125L97.5Very high98.1Very high78 Ų7845.8 Ų45.841%0.40823%0.226SC..Hα-helixtrans-67.7-29.5175-71.3178.5000112R84 V121 L128 D129R84-L125 HydrophobicContact CG-CD2 4.44Å; V121-L125 HydrophobicContact CB-CD2 4.4Å; V121-L125 HydrophobicContact CG1-CD2 3.96Å; L125-L128 HydrophobicContact CD2-CD2 4.44Å; L125-L128 CarbonylContact O-C 3.47Å; L125-L128 WeakPolarHBondContact O-CB 3.08Å; L125-L128 PolarHBondContact O-N 3.5Å; L125-D129 PolarHBondContact O-N 2.99Å
126E97.7Very high98.1Very high114 Ų11444.6 Ų44.653%0.53323%0.226SC..Hα-helixtrans-64-39.2171.665.5-76.3-175.500111.9G124 L128 D129 E130G124-E126 VanDerWaalsContact C-N 3.26Å; G124-E126 PolarHBondContact O-N 2.82Å; E126-L128 VanDerWaalsContact C-N 3.26Å; E126-L128 PolarHBondContact O-N 3.46Å; E126-D129 WeakPolarHBondContact O-CA 3.43Å; E126-D129 WeakPolarHBondContact O-CB 3.2Å; E126-D129 PolarHBondContact O-N 2.86Å; E126-D129 VanDerWaalsContact O-N 3.11Å; E126-E130 PolarHBondContact O-N 2.81Å
127T98.3Very high98.1Very high7 Ų747.8 Ų47.84%0.04324%0.244CC..Hα-helixtrans-62.1-39.3171.9-52.80000110.5V9 G10 D11 I12 G124 D129 E130 L131V9-T127 HydrophobicContact CG2-CG2 3.92Å; G10-T127 VanDerWaalsContact C-CG2 3.48Å; D11-T127 PolarHBondContact N-OG1 2.97Å; D11-T127 VanDerWaalsContact O-CB 3.3Å; D11-T127 WeakPolarHBondContact O-CB 3.45Å; D11-T127 PolarHBondContact O-OG1 3.4Å; I12-T127 HydrophobicContact CD1-CG2 3.98Å; I12-T127 HydrophobicContact CG1-CG2 3.6Å; G124-T127 WeakPolarHBondContact O-CB 3.16Å; G124-T127 PolarHBondContact O-N 2.78Å; T127-D129 VanDerWaalsContact C-N 3.33Å; T127-E130 PolarHBondContact O-N 3.33Å; T127-L131 WeakPolarHBondContact O-CG 3.39Å; T127-L131 PolarHBondContact O-N 3.39Å
128L97.9Very high98Very high0 Ų055.6 Ų55.60%028%0.279CS..Hα-helixtrans-65.8-36.4174.8-166.964.3000111.5V51 R84 I103 Y105 G124 L125 E126 L131 E132V51-L128 HydrophobicContact CG1-CD1 3.96Å; R84-L128 HydrophobicContact CG-CD2 3.87Å; I103-L128 HydrophobicContact CB-CD1 4.2Å; I103-L128 HydrophobicContact CG2-CD1 3.81Å; I103-L128 HydrophobicContact CG2-CD2 3.91Å; Y105-L128 HydrophobicContact CD1-CD1 3.83Å; Y105-L128 HydrophobicContact CD1-CD2 4.13Å; Y105-L128 HydrophobicContact CD1-CG 3.65Å; Y105-L128 HydrophobicContact CE1-CD1 3.32Å; Y105-L128 HydrophobicContact CE1-CD2 4.43Å; Y105-L128 HydrophobicContact CE1-CG 3.51Å; Y105-L128 VanDerWaalsContact CE1-O 3.29Å; Y105-L128 WeakPolarHBondContact CE1-O 3.33Å; G124-L128 PolarHBondContact O-N 3.46Å; L125-L128 HydrophobicContact CD2-CD2 4.44Å; L125-L128 CarbonylContact O-C 3.47Å; L125-L128 WeakPolarHBondContact O-CB 3.08Å; L125-L128 PolarHBondContact O-N 3.5Å; E126-L128 VanDerWaalsContact C-N 3.26Å; E126-L128 PolarHBondContact O-N 3.46Å; L128-L131 HydrophobicContact CD1-CD1 4.42Å; L128-L131 PolarHBondContact O-N 2.91Å; L128-E132 WeakPolarHBondContact O-CB 3.28Å; L128-E132 PolarHBondContact O-N 3.19Å
129D98.2Very high97.9Very high64 Ų6464.7 Ų64.734%0.34232%0.319SS..Hα-helixtrans-63.7-40.6172.4-66-14.4000112.1R84 L125 E126 T127 E132 K133R84-D129 IonicContact CZ-OD1 3.47Å; R84-D129 VanDerWaalsContact CZ-OD1 3.29Å; R84-D129 IonicContact NE-OD1 2.62Å; R84-D129 PolarHBondContact NE-OD1 2.91Å; R84-D129 IonicContact NH2-OD1 3.29Å; R84-D129 PolarHBondContact NH2-OD1 2.82Å; L125-D129 PolarHBondContact O-N 2.99Å; E126-D129 WeakPolarHBondContact O-CA 3.43Å; E126-D129 WeakPolarHBondContact O-CB 3.2Å; E126-D129 PolarHBondContact O-N 2.86Å; E126-D129 VanDerWaalsContact O-N 3.11Å; T127-D129 VanDerWaalsContact C-N 3.33Å; D129-E132 PolarHBondContact O-N 2.6Å; D129-K133 WeakPolarHBondContact O-CD 3.48Å; D129-K133 VanDerWaalsContact O-CG 3.26Å; D129-K133 WeakPolarHBondContact O-CG 3.46Å; D129-K133 PolarHBondContact O-N 3.18Å
130E98.3Very high97.8Very high90 Ų9068.7 Ų68.742%0.42134%0.343SS..Hα-helixtrans-66.1-42.7175.8-68.5-49.5118.900111.9V9 E126 T127 E132 K133V9-E130 HydrophobicContact CB-CB 4.26Å; E126-E130 PolarHBondContact O-N 2.81Å; T127-E130 PolarHBondContact O-N 3.33Å; E130-E132 VanDerWaalsContact C-N 3.3Å; E130-E132 PolarHBondContact O-N 3.07Å; E130-K133 PolarHBondContact O-N 3.2Å; E130-K133 IonicContact OE1-NZ 2.69Å; E130-K133 PolarHBondContact OE1-NZ 3.49Å
131L98.5Very high97.8Very high0 Ų069.4 Ų69.40%035%0.345CS..Hα-helixtrans-56.9-45.6171.3-71.4172.7000110.7V9 I12 F42 N45 V51 Y105 T127 L128 K133 L134 V147V9-L131 HydrophobicContact CG2-CD2 3.64Å; V9-L131 HydrophobicContact CG2-CG 3.79Å; I12-L131 HydrophobicContact CD1-CD1 3.73Å; F42-L131 HydrophobicContact CD1-CD1 4.46Å; F42-L131 HydrophobicContact CD2-CD2 3.97Å; F42-L131 HydrophobicContact CE1-CD1 4.08Å; F42-L131 HydrophobicContact CE2-CD2 4.15Å; F42-L131 HydrophobicContact CG-CD2 4.23Å; F42-L131 HydrophobicContact CZ-CD1 4.11Å; N45-L131 PolarHBondContact ND2-O 2.94Å; V51-L131 HydrophobicContact CG1-CD1 4.32Å; Y105-L131 VanDerWaalsContact OH-C 3.26Å; Y105-L131 WeakPolarHBondContact OH-CB 3.1Å; T127-L131 WeakPolarHBondContact O-CG 3.39Å; T127-L131 PolarHBondContact O-N 3.39Å; L128-L131 HydrophobicContact CD1-CD1 4.42Å; L128-L131 PolarHBondContact O-N 2.91Å; L131-K133 PolarHBondContact O-N 2.79Å; L131-L134 HydrophobicContact CD2-CD1 3.99Å; L131-L134 WeakPolarHBondContact O-CB 3.31Å; L131-L134 VanDerWaalsContact O-CG 3.31Å; L131-L134 WeakPolarHBondContact O-CG 3.37Å; L131-L134 PolarHBondContact O-N 3.05Å; L131-L134 VanDerWaalsContact O-N 3.16Å; L131-V147 HydrophobicContact CD2-CG1 3.77Å
132E98.4Very high97.8Very high32 Ų3272.7 Ų72.715%0.1536%0.356CS..Hα-helixtrans-64.7-24.5-176.8-170.3165.7-17000113.8K47 G48 R84 Y105 L128 D129 E130K47-E132 HydrophobicContact CB-CG 4.44Å; K47-E132 HydrophobicContact CG-CG 3.92Å; G48-E132 WeakPolarHBondContact CA-OE1 3.48Å; G48-E132 PolarHBondContact N-OE1 2.62Å; R84-E132 IonicContact CZ-OE2 2.71Å; R84-E132 VanDerWaalsContact CZ-OE2 3.25Å; R84-E132 IonicContact NH1-OE2 2.67Å; R84-E132 PolarHBondContact NH1-OE2 2.88Å; R84-E132 IonicContact NH2-OE2 3.25Å; R84-E132 PolarHBondContact NH2-OE2 3.09Å; Y105-E132 HydrophobicContact CD1-CB 3.94Å; Y105-E132 HydrophobicContact CD1-CG 4.13Å; Y105-E132 WeakPolarHBondContact CD1-OE2 3.36Å; Y105-E132 HydrophobicContact CD2-CB 4.45Å; Y105-E132 HydrophobicContact CD2-CG 4.03Å; Y105-E132 HydrophobicContact CE1-CB 3.56Å; Y105-E132 HydrophobicContact CE1-CG 4.15Å; Y105-E132 HydrophobicContact CE2-CB 4.13Å; Y105-E132 HydrophobicContact CE2-CG 4.07Å; Y105-E132 HydrophobicContact CG-CB 4.36Å; Y105-E132 HydrophobicContact CG-CG 4.05Å; Y105-E132 WeakPolarHBondContact OH-CA 3.35Å; Y105-E132 PolarHBondContact OH-N 2.83Å; Y105-E132 VanDerWaalsContact OH-N 3.12Å; L128-E132 WeakPolarHBondContact O-CB 3.28Å; L128-E132 PolarHBondContact O-N 3.19Å; D129-E132 PolarHBondContact O-N 2.6Å; E130-E132 VanDerWaalsContact C-N 3.3Å; E130-E132 PolarHBondContact O-N 3.07Å
133K97.9Very high97.8Very high130 Ų13069.6 Ų69.657%0.56534%0.341SS*.Hα-helixtrans-84.6-11.2179.1-68.7165.6-162.5166.70113.5D129 E130 L131D129-K133 WeakPolarHBondContact O-CD 3.48Å; D129-K133 VanDerWaalsContact O-CG 3.26Å; D129-K133 WeakPolarHBondContact O-CG 3.46Å; D129-K133 PolarHBondContact O-N 3.18Å; E130-K133 PolarHBondContact O-N 3.2Å; E130-K133 IonicContact OE1-NZ 2.69Å; E130-K133 PolarHBondContact OE1-NZ 3.49Å; L131-K133 PolarHBondContact O-N 2.79Å
134L98Very high97.9Very high36 Ų3670.3 Ų70.319%0.18834%0.344CS..SBendtrans-57.4133.2-177.1-67.2174.9000111L131 V136 P143 V147L131-L134 HydrophobicContact CD2-CD1 3.99Å; L131-L134 WeakPolarHBondContact O-CB 3.31Å; L131-L134 VanDerWaalsContact O-CG 3.31Å; L131-L134 WeakPolarHBondContact O-CG 3.37Å; L131-L134 PolarHBondContact O-N 3.05Å; L131-L134 VanDerWaalsContact O-N 3.16Å; L134-V136 PolarHBondContact O-N 3.26Å; L134-P143 HydrophobicContact CD1-CB 4.38Å; L134-P143 HydrophobicContact CD1-CG 4.36Å; L134-V147 HydrophobicContact CD1-CB 4.31Å; L134-V147 HydrophobicContact CD1-CG2 3.74Å; L134-V147 HydrophobicContact CD2-CG2 4.22Å
135P98.1Very high97.9Very high72 Ų7275.9 Ų75.947%0.46837%0.373SS..  trans-66.8136.8171.629.2-34000109.3P143 L144P135-P143 WeakPolarHBondContact O-CA 3.37Å; P135-L144 HydrophobicContact CB-CD1 3.89Å; P135-L144 HydrophobicContact CB-CG 4.26Å; P135-L144 HydrophobicContact CG-CB 4.47Å; P135-L144 HydrophobicContact CG-CD1 4.28Å; P135-L144 PolarHBondContact O-N 3.16Å
136V98.5Very high97.9Very high44 Ų4476 Ų7627%0.26737%0.374SS..BIsolated β-bridgetrans-123.9155.3-177.6-60.10000111.3N45 L134 E138 R142 P143N45-V136 HydrophobicContact CB-CG1 4Å; L134-V136 PolarHBondContact O-N 3.26Å; V136-E138 PolarHBondContact O-N 2.76Å; V136-R142 CarbonylContact C-O 3.59Å; V136-R142 VanDerWaalsContact CA-O 3.27Å; V136-R142 WeakPolarHBondContact CA-O 3.22Å; V136-R142 WeakPolarHBondContact CB-O 3.34Å; V136-P143 HydrophobicContact CG1-CG 4.45Å
137N98.1Very high97.9Very high68 Ų6870.9 Ų70.936%0.36435%0.351SS..  trans-65.9122165.2177.6-77.7000109.8K139 T140 Y141 R142 L144N137-K139 PolarHBondContact O-N 3.44Å; N137-K139 VanDerWaalsContact O-N 3.12Å; N137-K139 PolarHBondContact OD1-N 2.88Å; N137-K139 VanDerWaalsContact OD1-N 3.08Å; N137-T140 WeakPolarHBondContact CB-OG1 3.48Å; N137-T140 VanDerWaalsContact CG-OG1 3.3Å; N137-T140 PolarHBondContact O-N 3.19Å; N137-T140 PolarHBondContact OD1-N 2.97Å; N137-T140 PolarHBondContact OD1-OG1 2.85Å; N137-Y141 VanDerWaalsContact O-CA 3.26Å; N137-Y141 WeakPolarHBondContact O-CA 3.36Å; N137-Y141 PolarHBondContact O-N 2.89Å; N137-R142 PolarHBondContact N-O 2.94Å; N137-L144 HydrophobicContact CB-CD2 4.24Å
138E96.1Very high97.9Very high172 Ų17273.4 Ų73.480%0.80436%0.362SS*.THydrogen-bonded Turntrans-60.6-27-172.8-63.6-177.6168.500114.7V136V136-E138 PolarHBondContact O-N 2.76Å
139K96.5Very high98Very high191 Ų19173.4 Ų73.483%0.8336%0.362SS*.THydrogen-bonded Turntrans-88-37.2-177.2-64.8-175.4179.9179.60112.9N137N137-K139 PolarHBondContact O-N 3.44Å; N137-K139 VanDerWaalsContact O-N 3.12Å; N137-K139 PolarHBondContact OD1-N 2.88Å; N137-K139 VanDerWaalsContact OD1-N 3.08Å
140T97.1Very high98Very high84 Ų8475.7 Ų75.752%0.51537%0.368SS..THydrogen-bonded Turntrans-104.2-15.6-17359.10000112.8N137 R142N137-T140 WeakPolarHBondContact CB-OG1 3.48Å; N137-T140 VanDerWaalsContact CG-OG1 3.3Å; N137-T140 PolarHBondContact O-N 3.19Å; N137-T140 PolarHBondContact OD1-N 2.97Å; N137-T140 PolarHBondContact OD1-OG1 2.85Å; T140-R142 PolarHBondContact O-N 2.91Å; T140-R142 PolarHBondContact OG1-N 2.8Å
141Y98.1Very high98Very high100 Ų10074.9 Ų74.939%0.39237%0.367SS..  trans5819.3-170.9-53.6-74.5000113.8N45 I46 N137N45-Y141 PolarHBondContact N-O 3.35Å; I46-Y141 HydrophobicContact CD1-CD1 4.47Å; I46-Y141 HydrophobicContact CD1-CD2 3.96Å; I46-Y141 HydrophobicContact CD1-CE2 4.35Å; I46-Y141 HydrophobicContact CD1-CG 4.01Å; I46-Y141 HydrophobicContact CG1-CD1 3.88Å; I46-Y141 HydrophobicContact CG1-CD2 4.14Å; I46-Y141 HydrophobicContact CG1-CG 3.65Å; N137-Y141 VanDerWaalsContact O-CA 3.26Å; N137-Y141 WeakPolarHBondContact O-CA 3.36Å; N137-Y141 PolarHBondContact O-N 2.89Å
142R98.2Very high98Very high76 Ų7675.7 Ų75.729%0.28737%0.371SS..  trans-77.8132.7173.4-171.7-173.5177.493.6-5.1109.7I41 G58 V136 N137 T140 D146I41-R142 VanDerWaalsContact CD1-NH1 3.31Å; G58-R142 PolarHBondContact O-NH1 3.31Å; V136-R142 CarbonylContact C-O 3.59Å; V136-R142 VanDerWaalsContact CA-O 3.27Å; V136-R142 WeakPolarHBondContact CA-O 3.22Å; V136-R142 WeakPolarHBondContact CB-O 3.34Å; N137-R142 PolarHBondContact N-O 2.94Å; T140-R142 PolarHBondContact O-N 2.91Å; T140-R142 PolarHBondContact OG1-N 2.8Å; R142-D146 IonicContact CZ-OD1 3.54Å; R142-D146 IonicContact NE-OD1 3.58Å; R142-D146 IonicContact NH2-OD1 2.82Å; R142-D146 PolarHBondContact NH2-OD1 3.02Å; R142-D146 IonicContact NH2-OD2 3.63Å
143P98.3Very high97.9Very high5 Ų577 Ų773%0.03238%0.381CS..BIsolated β-bridgetrans-50.1141.5169-2937.8000112.6F42 N45 L134 P135 V136 N145F42-P143 VanDerWaalsContact O-CD 3.24Å; F42-P143 WeakPolarHBondContact O-CD 3.24Å; F42-P143 WeakPolarHBondContact O-CG 3.44Å; N45-P143 HydrophobicContact CB-CG 4.04Å; L134-P143 HydrophobicContact CD1-CB 4.38Å; L134-P143 HydrophobicContact CD1-CG 4.36Å; P135-P143 WeakPolarHBondContact O-CA 3.37Å; V136-P143 HydrophobicContact CG1-CG 4.45Å; P143-N145 VanDerWaalsContact C-N 3.29Å; P143-N145 VanDerWaalsContact CB-O 3.31Å; P143-N145 WeakPolarHBondContact CB-O 3.11Å
144L98.1Very high97.9Very high110 Ų11074.2 Ų74.258%0.57637%0.372SS*.SBendtrans-69.9-29.7179.1-63.7-174.9000112.3P135 N137P135-L144 HydrophobicContact CB-CD1 3.89Å; P135-L144 HydrophobicContact CB-CG 4.26Å; P135-L144 HydrophobicContact CG-CB 4.47Å; P135-L144 HydrophobicContact CG-CD1 4.28Å; P135-L144 PolarHBondContact O-N 3.16Å; N137-L144 HydrophobicContact CB-CD2 4.24Å
145N97.5Very high97.7Very high121 Ų12173.4 Ų73.465%0.64737%0.367SS*.SBendtrans-115.1134.9170.3-60-55.4000108.4P143P143-N145 VanDerWaalsContact C-N 3.29Å; P143-N145 VanDerWaalsContact CB-O 3.31Å; P143-N145 WeakPolarHBondContact CB-O 3.11Å
146D98Very high97Very high79 Ų7974.4 Ų74.442%0.42238%0.381SS..  trans-66.8135.3177.3-71.3-26.1000109.8I41 R142I41-D146 HydrophobicContact CG2-CB 3.93Å; R142-D146 IonicContact CZ-OD1 3.54Å; R142-D146 IonicContact NE-OD1 3.58Å; R142-D146 IonicContact NH2-OD1 2.82Å; R142-D146 PolarHBondContact NH2-OD1 3.02Å; R142-D146 IonicContact NH2-OD2 3.63Å
147V98.3Very high96Very high8 Ų876.5 Ų76.55%0.04839%0.391CS..  trans-122.4130.4172.8170.50000106.6D8 V9 I41 F42 L131 L134D8-V147 HydrophobicContact CB-CG1 4.15Å; V9-V147 HydrophobicContact CG1-CG1 4.16Å; V9-V147 HydrophobicContact CG1-CG2 4.26Å; V9-V147 HydrophobicContact CG2-CG1 4.09Å; I41-V147 CarbonylContact C-O 3.59Å; I41-V147 VanDerWaalsContact CA-O 3.23Å; I41-V147 WeakPolarHBondContact CA-O 3.36Å; F42-V147 HydrophobicContact CD2-CB 4.19Å; F42-V147 HydrophobicContact CD2-CG1 3.77Å; F42-V147 WeakPolarHBondContact CD2-O 3.32Å; F42-V147 HydrophobicContact CE2-CG1 4.05Å; F42-V147 PolarHBondContact N-O 3.02Å; L131-V147 HydrophobicContact CD2-CG1 3.77Å; L134-V147 HydrophobicContact CD1-CB 4.31Å; L134-V147 HydrophobicContact CD1-CG2 3.74Å; L134-V147 HydrophobicContact CD2-CG2 4.22Å
148H98.6Very high94.4Very high59 Ų5974.5 Ų74.527%0.27338%0.382SS..BIsolated β-bridgetrans-113.7154.7-168.8-52.376.9000111.6T7 D8 G39 C40 I41T7-H148 CarbonylContact C-O 3.57Å; T7-H148 WeakPolarHBondContact CA-O 3.28Å; T7-H148 WeakPolarHBondContact CB-O 3.21Å; D8-H148 PolarHBondContact N-O 3.07Å; D8-H148 VanDerWaalsContact N-O 3.1Å; D8-H148 WeakPolarHBondContact OD2-CB 3.29Å; D8-H148 IonicContact OD2-CG 3.52Å; D8-H148 PolarHBondContact OD2-N 3.29Å; D8-H148 IonicContact OD2-ND1 2.86Å; D8-H148 PolarHBondContact OD2-ND1 2.83Å; G39-H148 PolarHBondContact O-CD2 3.45Å; C40-H148 CarbonylContact O-C 3.51Å; C40-H148 WeakPolarHBondContact O-CA 3.28Å; I41-H148 WeakPolarHBondContact CG2-CD2 3.45Å; I41-H148 WeakPolarHBondContact CG2-NE2 3.32Å
149I98.7Very high93.2Very high0 Ų074.5 Ų74.50%038%0.379CS..EExtended strand (participates in β ladder)trans-81.2117.9153.7-59.2170.2000106.4H6 G39 C40 F42 T53 F101 I152H6-I149 CarbonylContact O-C 3.5Å; G39-I149 WeakPolarHBondContact CA-O 2.98Å; G39-I149 PolarHBondContact N-O 3.08Å; C40-I149 HydrophobicContact CB-CD1 4.46Å; C40-I149 PolarHBondContact O-N 3.04Å; F42-I149 HydrophobicContact CE2-CG1 4.14Å; F42-I149 HydrophobicContact CZ-CG1 3.99Å; T53-I149 HydrophobicContact CG2-CD1 4.06Å; F101-I149 HydrophobicContact CZ-CD1 4.35Å; I149-I152 HydrophobicContact CG2-CD1 4.21Å; I149-I152 HydrophobicContact CG2-CG1 3.83Å
150K98.4Very high91.5Very high112 Ų11267.1 Ų67.149%0.48736%0.355SS..EExtended strand (participates in β ladder)trans-77.1-53.5179.9-64.2177.1-178.7162.60110.7H6 T7 D8 N38H6-K150 PolarHBondContact O-N 3.2Å; T7-K150 WeakPolarHBondContact O-CE 3.37Å; T7-K150 PolarHBondContact O-NZ 2.93Å; D8-K150 WeakPolarHBondContact OD1-CE 3.19Å; D8-K150 IonicContact OD1-NZ 3.71Å; N38-K150 WeakPolarHBondContact CB-O 3.39Å
151D98Very high89.2Confident73 Ų7374.4 Ų74.439%0.3938%0.382SS..EExtended strand (participates in β ladder)trans-156.3177.3175.558.342.4000110.4H6H6-D151 VanDerWaalsContact CB-OD1 3.27Å; H6-D151 WeakPolarHBondContact CB-OD1 3.49Å; H6-D151 IonicContact CD2-OD1 3.14Å; H6-D151 PolarHBondContact CD2-OD1 3.06Å; H6-D151 IonicContact CG-OD1 3.6Å; H6-D151 VanDerWaalsContact CG-OD1 3.24Å; H6-D151 PolarHBondContact N-O 3.12Å; H6-D151 IonicContact NE2-OD1 2.86Å
152I98.4Very high88.7Confident18 Ų1873.1 Ų73.19%0.09238%0.382CS..EExtended strand (participates in β ladder)trans-135.6128.5-179.2-60.1179.9000110V3 T4 L5 C32 Y37 I149V3-I152 HydrophobicContact CB-CG2 4Å; T4-I152 VanDerWaalsContact O-CA 3.31Å; T4-I152 WeakPolarHBondContact O-CA 3.27Å; L5-I152 HydrophobicContact CD2-CB 4.5Å; L5-I152 HydrophobicContact CD2-CD1 3.45Å; L5-I152 VanDerWaalsContact CD2-CD1 3.45Å; L5-I152 HydrophobicContact CD2-CG1 3.64Å; L5-I152 HydrophobicContact CD2-CG2 4.14Å; C32-I152 HydrophobicContact CB-CB 4.45Å; C32-I152 HydrophobicContact CB-CD1 4.22Å; C32-I152 HydrophobicContact CB-CG2 3.92Å; Y37-I152 HydrophobicContact CD2-CD1 3.64Å; Y37-I152 HydrophobicContact CG-CD1 4.06Å; I149-I152 HydrophobicContact CG2-CD1 4.21Å; I149-I152 HydrophobicContact CG2-CG1 3.83Å
153T97.8Very high88.2Confident58 Ų5872.9 Ų72.936%0.35639%0.387SS..EExtended strand (participates in β ladder)trans-97.5129.3170.7-59.90000110V3 T4 H6V3-T153 CarbonylContact C-O 3.56Å; V3-T153 VanDerWaalsContact CA-O 3.23Å; V3-T153 WeakPolarHBondContact CA-O 2.91Å; T4-T153 PolarHBondContact N-O 3.04Å; T4-T153 PolarHBondContact O-N 2.83Å; H6-T153 PolarHBondContact NE2-OG1 3Å
154I96.6Very high87.7Confident72 Ų7276.7 Ų76.737%0.36941%0.407SS..EExtended strand (participates in β ladder)trans-99.9125.8175.5-57178000109.6V3 L29 C32 A33V3-I154 HydrophobicContact CG1-CG1 4.16Å; V3-I154 HydrophobicContact CG1-CG2 4.49Å; L29-I154 HydrophobicContact CD2-CG2 4.38Å; C32-I154 HydrophobicContact CB-CD1 3.95Å; C32-I154 HydrophobicContact CB-CG1 4.24Å; A33-I154 HydrophobicContact CB-CD1 3.83Å
155H94.9Very high87.1Confident19 Ų1974.8 Ų74.89%0.08840%0.397CS..EExtended strand (participates in β ladder)trans-109119.9-177-56-81.8000111.4S2 T4S2-H155 PolarHBondContact N-O 2.96Å; S2-H155 WeakPolarHBondContact O-CB 3.34Å; S2-H155 PolarHBondContact O-N 3.44Å; S2-H155 WeakPolarHBondContact OG-CB 3.39Å; T4-H155 PolarHBondContact OG1-NE2 3.18Å
156A82.6Confident86.4Confident93 Ų9371.9 Ų71.977%0.76938%0.381SS*.SBendtrans-64.5-43.2172.600000111.4
157N78.2Confident85.6Confident88 Ų8871.4 Ų71.447%0.47138%0.378SS..SBendtrans-93.7116.4172177.2-1.7000109.3F159 A160N157-F159 PolarHBondContact O-N 3.46Å; N157-F159 PolarHBondContact OD1-N 3.17Å; N157-A160 HydrophobicContact CB-CB 3.92Å; N157-A160 PolarHBondContact O-N 3.07Å; N157-A160 VanDerWaalsContact O-N 3.07Å
158P65.1Low84.7Confident26 Ų2675.9 Ų75.917%0.16940%0.402CS..THydrogen-bonded Turntrans-59.2-24.8-176.222.7-32000113.9S2 K13S2-P158 VanDerWaalsContact OG-CA 3.28Å; S2-P158 WeakPolarHBondContact OG-CA 3.33Å; S2-P158 PolarHBondContact OG-O 3.01Å; S2-P158 VanDerWaalsContact OG-O 3.05Å; K13-P158 WeakPolarHBondContact CE-O 3.48Å; K13-P158 PolarHBondContact NZ-O 3.08Å
159F70.2Confident83.7Confident172 Ų17277.2 Ų77.275%0.75441%0.412SS*.THydrogen-bonded Turntrans-96.8-6.5-178.3-53.6-70.2000114.3N157 Q161N157-F159 PolarHBondContact O-N 3.46Å; N157-F159 PolarHBondContact OD1-N 3.17Å; F159-Q161 PolarHBondContact O-N 3.31Å
160A60.9Low82.4Confident37 Ų3783.7 Ų83.731%0.30645%0.446SS..  trans-66.6132.4174.900000109.9K13 N157K13-A160 PolarHBondContact NZ-O 3.42Å; N157-A160 HydrophobicContact CB-CB 3.92Å; N157-A160 PolarHBondContact O-N 3.07Å; N157-A160 VanDerWaalsContact O-N 3.07Å
161Q47.8Very low80.9Confident236 Ų23681.1 Ų81.1100%1.10344%0.442SS*.  trans-73.20172.2-70.2-176.6-7.500109.9F159F159-Q161 PolarHBondContact O-N 3.31Å

Retrieved 161 of 161 residues in 341.7 ms (Link to these results)

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