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Peptidyl-prolyl cis-trans isomerase

PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides.

AlphaFold DB , UniProt , Accession Q26565, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 161 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M64.4Low93.4Very high229 Ų22944.7 Ų44.7100%1.12823%0.231SC*.  0140.70-74.7-158.5-77.100107.9
2A80.2Confident93.6Very high30 Ų3043.6 Ų43.625%0.24824%0.238CC..  trans-66137.117400000109.9E22A2-E22 HydrophobicContact CB-CG 3.76Å
3A94.2Very high93.7Very high30 Ų3051.7 Ų51.725%0.24828%0.281CS..  trans-65147176.400000110L23A3-L23 HydrophobicContact CB-CB 4.41Å; A3-L23 HydrophobicContact CB-CD1 4.4Å; A3-L23 WeakPolarHBondContact O-CB 3.39Å; A3-L23 PolarHBondContact O-N 2.83Å
4K97.9Very high94Very high99 Ų9955.1 Ų55.143%0.4329%0.294SS..EExtended strand (participates in β ladder)trans-122.9142.9176.8-73-178.9-177.2178.30110.2I20 F21 E160 C161K4-I20 HydrophobicContact CB-CG2 4.46Å; K4-I20 HydrophobicContact CD-CG2 4.34Å; K4-F21 WeakPolarHBondContact CA-O 3.29Å; K4-E160 WeakPolarHBondContact O-CA 2.98Å; K4-E160 WeakPolarHBondContact O-CG 3.29Å; K4-C161 HydrophobicContact CB-CB 3.78Å; K4-C161 PolarHBondContact O-N 3.35Å
5A98.4Very high94.3Very high0 Ų063.2 Ų63.20%032%0.319CS..EExtended strand (participates in β ladder)trans-129.1158.7173.600000109.7I20 F21 L23 F34 C38 G159A5-I20 WeakPolarHBondContact O-CA 3.46Å; A5-F21 PolarHBondContact N-O 3Å; A5-F21 VanDerWaalsContact N-O 3.09Å; A5-F21 PolarHBondContact O-N 3.32Å; A5-L23 HydrophobicContact CB-CD1 4.33Å; A5-F34 HydrophobicContact CB-CE1 4.22Å; A5-C38 HydrophobicContact CB-CB 4.39Å; A5-G159 CarbonylContact C-O 3.59Å; A5-G159 WeakPolarHBondContact CA-O 3.24Å; A5-G159 WeakPolarHBondContact CB-O 3.3Å
6F98.8Very high94.5Very high24 Ų2460 Ų6011%0.10530%0.303CS..EExtended strand (participates in β ladder)trans-131.6154.6176.973.7-89000112.6R18 I19 I20 C158 G159F6-R18 HydrophobicContact CB-CG 4.08Å; F6-R18 HydrophobicContact CD2-CG 4.43Å; F6-I19 CarbonylContact C-O 3.54Å; F6-I19 WeakPolarHBondContact CA-O 3.29Å; F6-I19 WeakPolarHBondContact CB-O 3.43Å; F6-I20 HydrophobicContact CB-CG1 4.44Å; F6-C158 VanDerWaalsContact O-CA 3.27Å; F6-C158 WeakPolarHBondContact O-CA 3.45Å; F6-C158 WeakPolarHBondContact O-CB 3.45Å; F6-G159 WeakPolarHBondContact CD1-O 3.05Å; F6-G159 VanDerWaalsContact CE1-CA 3.44Å; F6-G159 PolarHBondContact N-O 2.99Å; F6-G159 PolarHBondContact O-N 3.18Å
7F98.9Very high94.8Very high0 Ų058.3 Ų58.30%030%0.304CS..EExtended strand (participates in β ladder)trans-125.1131.6163.9-66-27000110.3I9 R18 I19 F21 F34 C38 Y46 F51 F109 I155 C158F7-I9 HydrophobicContact CB-CD1 3.73Å; F7-I9 HydrophobicContact CB-CG1 4.37Å; F7-R18 CarbonylContact O-C 3.44Å; F7-R18 VanDerWaalsContact O-CA 3.3Å; F7-R18 WeakPolarHBondContact O-CA 3.36Å; F7-I19 PolarHBondContact N-O 3.01Å; F7-I19 PolarHBondContact O-N 2.85Å; F7-F21 HydrophobicContact CB-CE2 4.23Å; F7-F21 HydrophobicContact CD1-CE2 4.43Å; F7-F21 AromaticContact CD2-CE2 3.35Å; F7-F21 HydrophobicContact CD2-CE2 3.35Å; F7-F21 AromaticContact CD2-CZ 3.55Å; F7-F21 HydrophobicContact CD2-CZ 3.55Å; F7-F21 AromaticContact CE2-CE2 3.7Å; F7-F21 HydrophobicContact CE2-CE2 3.7Å; F7-F21 AromaticContact CE2-CZ 3.88Å; F7-F21 HydrophobicContact CE2-CZ 3.88Å; F7-F21 AromaticContact CG-CE2 3.76Å; F7-F21 HydrophobicContact CG-CE2 3.76Å; F7-F21 HydrophobicContact CG-CZ 4.34Å; F7-F21 HydrophobicContact CZ-CE2 4.42Å; F7-F34 HydrophobicContact CE1-CZ 4.25Å; F7-F34 HydrophobicContact CE2-CE2 4.36Å; F7-F34 AromaticContact CE2-CZ 3.71Å; F7-F34 HydrophobicContact CE2-CZ 3.71Å; F7-F34 HydrophobicContact CZ-CE1 4.08Å; F7-F34 AromaticContact CZ-CE2 3.93Å; F7-F34 HydrophobicContact CZ-CE2 3.93Å; F7-F34 AromaticContact CZ-CZ 3.32Å; F7-F34 HydrophobicContact CZ-CZ 3.32Å; F7-C38 WeakPolarHBondContact CE1-SG 3.49Å; F7-Y46 AromaticContact CE1-CD2 3.78Å; F7-Y46 HydrophobicContact CE1-CD2 3.78Å; F7-Y46 HydrophobicContact CE1-CG 4.2Å; F7-Y46 AromaticContact CZ-CD2 3.7Å; F7-Y46 HydrophobicContact CZ-CD2 3.7Å; F7-Y46 HydrophobicContact CZ-CE2 4.22Å; F7-Y46 HydrophobicContact CZ-CG 4.1Å; F7-F51 HydrophobicContact CD2-CZ 4.35Å; F7-F109 HydrophobicContact CD2-CZ 4.32Å; F7-F109 HydrophobicContact CE2-CE1 4.04Å; F7-F109 AromaticContact CE2-CE2 3.81Å; F7-F109 HydrophobicContact CE2-CE2 3.81Å; F7-F109 AromaticContact CE2-CZ 3.33Å; F7-F109 HydrophobicContact CE2-CZ 3.33Å; F7-F109 HydrophobicContact CZ-CE1 4.1Å; F7-F109 AromaticContact CZ-CZ 3.86Å; F7-F109 HydrophobicContact CZ-CZ 3.86Å; F7-I155 HydrophobicContact CB-CG2 4.21Å; F7-I155 HydrophobicContact CD1-CD1 4.33Å; F7-I155 HydrophobicContact CD1-CG2 3.75Å; F7-I155 HydrophobicContact CD2-CD1 4.04Å; F7-I155 HydrophobicContact CD2-CG1 4.41Å; F7-I155 HydrophobicContact CE1-CD1 4.21Å; F7-I155 HydrophobicContact CE1-CG2 4.31Å; F7-I155 HydrophobicContact CE2-CD1 3.95Å; F7-I155 HydrophobicContact CG-CD1 4.26Å; F7-I155 HydrophobicContact CG-CG1 4.37Å; F7-I155 HydrophobicContact CG-CG2 4.04Å; F7-I155 HydrophobicContact CZ-CD1 4.02Å; F7-C158 HydrophobicContact CD1-CB 3.43Å; F7-C158 VanDerWaalsContact CD1-CB 3.43Å; F7-C158 HydrophobicContact CE1-CB 3.73Å
8D98.8Very high95Very high29 Ų2961.3 Ų61.316%0.15531%0.311CS..EExtended strand (participates in β ladder)trans-92.5123163.3-68.1-39.7000108.8R18 I155 E156 D157D8-R18 VanDerWaalsContact OD1-CB 3.31Å; D8-R18 WeakPolarHBondContact OD1-CB 3.43Å; D8-R18 WeakPolarHBondContact OD1-CG 3.41Å; D8-R18 IonicContact OD1-CZ 3.51Å; D8-R18 IonicContact OD1-NE 2.82Å; D8-R18 PolarHBondContact OD1-NE 2.79Å; D8-R18 IonicContact OD1-NH2 3.51Å; D8-R18 PolarHBondContact OD1-NH2 3.18Å; D8-R18 IonicContact OD2-CZ 3.95Å; D8-R18 IonicContact OD2-NE 3.57Å; D8-R18 IonicContact OD2-NH2 2.83Å; D8-R18 PolarHBondContact OD2-NH2 3.43Å; D8-I155 CarbonylContact O-C 3.52Å; D8-E156 PolarHBondContact O-N 3.3Å; D8-D157 HydrophobicContact CB-CB 4.21Å; D8-D157 PolarHBondContact N-O 3.15Å
9I98.8Very high95.2Very high2 Ų258.1 Ų58.11%0.0129%0.294CS..EExtended strand (participates in β ladder)trans-108.8134.1-170.2-56.4-59.1000111.2F7 L16 G17 I19 F51 V135 M139 I153 I155F7-I9 HydrophobicContact CB-CD1 3.73Å; F7-I9 HydrophobicContact CB-CG1 4.37Å; I9-L16 HydrophobicContact CB-CB 4.39Å; I9-L16 HydrophobicContact CG2-CB 4.24Å; I9-L16 HydrophobicContact CG2-CD1 3.99Å; I9-L16 HydrophobicContact CG2-CG 4.36Å; I9-L16 PolarHBondContact O-N 2.82Å; I9-G17 PolarHBondContact N-O 2.78Å; I9-I19 HydrophobicContact CD1-CD1 4.31Å; I9-I19 HydrophobicContact CG1-CD1 3.76Å; I9-I19 HydrophobicContact CG1-CG1 4.22Å; I9-F51 HydrophobicContact CD1-CE2 3.74Å; I9-V135 HydrophobicContact CB-CG1 3.94Å; I9-V135 HydrophobicContact CG1-CG1 4.03Å; I9-V135 HydrophobicContact CG2-CG1 4.46Å; I9-M139 HydrophobicContact CB-SD 4.46Å; I9-M139 HydrophobicContact CD1-SD 4.45Å; I9-M139 HydrophobicContact CG1-SD 4.03Å; I9-M139 HydrophobicContact CG2-CG 4.01Å; I9-M139 HydrophobicContact CG2-SD 3.84Å; I9-I153 HydrophobicContact CG2-CG2 3.59Å; I9-I155 HydrophobicContact CD1-CG1 4.05Å
10K98.5Very high95.4Very high49 Ų4957.3 Ų57.321%0.21329%0.291CS..EExtended strand (participates in β ladder)trans-122.3137.7173-163.1-172.9-174.7-143.10110.5G12 D13 E14 I153 I154 E156K10-G12 VanDerWaalsContact CD-O 3.3Å; K10-G12 WeakPolarHBondContact CD-O 3.46Å; K10-G12 WeakPolarHBondContact CE-O 3.35Å; K10-G12 WeakPolarHBondContact CG-O 3.3Å; K10-G12 PolarHBondContact NZ-O 3.17Å; K10-D13 VanDerWaalsContact CE-C 3.47Å; K10-D13 VanDerWaalsContact CE-CA 3.42Å; K10-D13 WeakPolarHBondContact CE-O 3.28Å; K10-D13 IonicContact NZ-OD1 2.8Å; K10-D13 PolarHBondContact NZ-OD1 3.41Å; K10-E14 CarbonylContact C-O 3.55Å; K10-E14 VanDerWaalsContact CA-O 3.3Å; K10-E14 WeakPolarHBondContact CA-O 3.44Å; K10-E14 VanDerWaalsContact CG-O 3.28Å; K10-E14 WeakPolarHBondContact CG-O 3.28Å; K10-I153 CarbonylContact O-C 3.51Å; K10-I153 WeakPolarHBondContact O-CA 3.35Å; K10-I154 PolarHBondContact N-O 3.46Å; K10-I154 PolarHBondContact O-N 3.18Å; K10-E156 HydrophobicContact CB-CB 4.37Å
11A98.4Very high95.5Very high0 Ų054.6 Ų54.60%028%0.277CS..EExtended strand (participates in β ladder)trans-116.9102.9171.700000110.3D13 E14 L16 L142 K151 K152 I153A11-D13 PolarHBondContact O-N 2.8Å; A11-E14 PolarHBondContact N-O 2.93Å; A11-E14 PolarHBondContact O-N 2.83Å; A11-L16 HydrophobicContact CB-CD1 3.83Å; A11-L16 HydrophobicContact CB-CD2 4.03Å; A11-L16 HydrophobicContact CB-CG 3.9Å; A11-L142 HydrophobicContact CB-CD1 3.68Å; A11-K151 HydrophobicContact CB-CB 4.37Å; A11-K151 HydrophobicContact CB-CD 4.26Å; A11-K152 WeakPolarHBondContact CA-O 3.49Å; A11-I153 HydrophobicContact CB-CG1 4.41Å
12G96.1Very high97.2Very high31 Ų3146.2 Ų46.232%0.3224%0.235SC..THydrogen-bonded Turntrans62.5-113.4-167.600000110.8K10 K152K10-G12 VanDerWaalsContact CD-O 3.3Å; K10-G12 WeakPolarHBondContact CD-O 3.46Å; K10-G12 WeakPolarHBondContact CE-O 3.35Å; K10-G12 WeakPolarHBondContact CG-O 3.3Å; K10-G12 PolarHBondContact NZ-O 3.17Å; G12-K152 PolarHBondContact N-O 3.22Å
13D94.5Very high98Very high149 Ų14944.8 Ų44.880%0.79722%0.223SC*.THydrogen-bonded Turntrans-98-7.7177-69.2-45000115.2K10 A11K10-D13 VanDerWaalsContact CE-C 3.47Å; K10-D13 VanDerWaalsContact CE-CA 3.42Å; K10-D13 WeakPolarHBondContact CE-O 3.28Å; K10-D13 IonicContact NZ-OD1 2.8Å; K10-D13 PolarHBondContact NZ-OD1 3.41Å; A11-D13 PolarHBondContact O-N 2.8Å
14E97.9Very high98.2Very high99 Ų9944.9 Ų44.946%0.46322%0.218SC..EExtended strand (participates in β ladder)trans-90.6125.9-176.9-172.9-174166.400111.2K10 A11 L16 K151K10-E14 CarbonylContact C-O 3.55Å; K10-E14 VanDerWaalsContact CA-O 3.3Å; K10-E14 WeakPolarHBondContact CA-O 3.44Å; K10-E14 VanDerWaalsContact CG-O 3.28Å; K10-E14 WeakPolarHBondContact CG-O 3.28Å; A11-E14 PolarHBondContact N-O 2.93Å; A11-E14 PolarHBondContact O-N 2.83Å; E14-L16 HydrophobicContact CG-CD2 4.22Å; E14-L16 PolarHBondContact O-N 3.46Å; E14-K151 IonicContact OE2-NZ 3.01Å; E14-K151 PolarHBondContact OE2-NZ 2.92Å
15R98.3Very high98.1Very high177 Ų17745.4 Ų45.467%0.66823%0.226SC*.EExtended strand (participates in β ladder)trans-77.6116.8168.4-75.3-176169.9163.13.2109.4E156R15-E156 IonicContact CZ-OE1 2.82Å; R15-E156 IonicContact CZ-OE2 3.17Å; R15-E156 IonicContact NE-OE1 3.85Å; R15-E156 PolarHBondContact NE-OE1 3.15Å; R15-E156 IonicContact NE-OE2 3.39Å; R15-E156 PolarHBondContact NE-OE2 3.3Å; R15-E156 IonicContact NH2-OE1 3.78Å; R15-E156 PolarHBondContact NH2-OE1 2.84Å; R15-E156 IonicContact NH2-OE2 3.56Å
16L98.6Very high98.1Very high12 Ų1248.3 Ų48.36%0.06324%0.241CC..EExtended strand (participates in β ladder)trans-81.1-33.9-179.6-62.5-169.4000112.4I9 A11 E14 V135 K138 M139 L142I9-L16 HydrophobicContact CB-CB 4.39Å; I9-L16 HydrophobicContact CG2-CB 4.24Å; I9-L16 HydrophobicContact CG2-CD1 3.99Å; I9-L16 HydrophobicContact CG2-CG 4.36Å; I9-L16 PolarHBondContact O-N 2.82Å; A11-L16 HydrophobicContact CB-CD1 3.83Å; A11-L16 HydrophobicContact CB-CD2 4.03Å; A11-L16 HydrophobicContact CB-CG 3.9Å; E14-L16 HydrophobicContact CG-CD2 4.22Å; E14-L16 PolarHBondContact O-N 3.46Å; L16-V135 HydrophobicContact CB-CG1 3.91Å; L16-K138 HydrophobicContact CD1-CB 4.23Å; L16-K138 HydrophobicContact CD2-CD 4.5Å; L16-M139 HydrophobicContact CD1-CG 3.85Å; L16-L142 HydrophobicContact CD1-CD1 4.42Å
17G98.7Very high98Very high31 Ų3147.2 Ų47.232%0.3224%0.236SC..EExtended strand (participates in β ladder)trans135.1-166.8178.600000113I9I9-G17 PolarHBondContact N-O 2.78Å
18R98.8Very high98Very high112 Ų11250.6 Ų50.642%0.42326%0.258SS..EExtended strand (participates in β ladder)trans-104.5137.5-179.1-178.5168.5-73.4-169.1-5.3111.5F6 F7 D8 I20 G132F6-R18 HydrophobicContact CB-CG 4.08Å; F6-R18 HydrophobicContact CD2-CG 4.43Å; F7-R18 CarbonylContact O-C 3.44Å; F7-R18 VanDerWaalsContact O-CA 3.3Å; F7-R18 WeakPolarHBondContact O-CA 3.36Å; D8-R18 VanDerWaalsContact OD1-CB 3.31Å; D8-R18 WeakPolarHBondContact OD1-CB 3.43Å; D8-R18 WeakPolarHBondContact OD1-CG 3.41Å; D8-R18 IonicContact OD1-CZ 3.51Å; D8-R18 IonicContact OD1-NE 2.82Å; D8-R18 PolarHBondContact OD1-NE 2.79Å; D8-R18 IonicContact OD1-NH2 3.51Å; D8-R18 PolarHBondContact OD1-NH2 3.18Å; D8-R18 IonicContact OD2-CZ 3.95Å; D8-R18 IonicContact OD2-NE 3.57Å; D8-R18 IonicContact OD2-NH2 2.83Å; D8-R18 PolarHBondContact OD2-NH2 3.43Å; R18-I20 HydrophobicContact CG-CG1 4.18Å; R18-G132 WeakPolarHBondContact O-CA 3.46Å
19I98.9Very high97.9Very high0 Ų052.3 Ų52.30%027%0.268CS..EExtended strand (participates in β ladder)trans-105.8133.7166.4-53.7167.5000107.8F6 F7 I9 F21 I111 V129 S131 V135 V136 M139F6-I19 CarbonylContact C-O 3.54Å; F6-I19 WeakPolarHBondContact CA-O 3.29Å; F6-I19 WeakPolarHBondContact CB-O 3.43Å; F7-I19 PolarHBondContact N-O 3.01Å; F7-I19 PolarHBondContact O-N 2.85Å; I9-I19 HydrophobicContact CD1-CD1 4.31Å; I9-I19 HydrophobicContact CG1-CD1 3.76Å; I9-I19 HydrophobicContact CG1-CG1 4.22Å; I19-F21 HydrophobicContact CB-CE2 4.15Å; I19-F21 HydrophobicContact CB-CZ 3.92Å; I19-F21 HydrophobicContact CG2-CD1 4.2Å; I19-F21 HydrophobicContact CG2-CD2 4.48Å; I19-F21 HydrophobicContact CG2-CE1 3.55Å; I19-F21 HydrophobicContact CG2-CE2 3.86Å; I19-F21 HydrophobicContact CG2-CZ 3.35Å; I19-I111 HydrophobicContact CD1-CD1 4.32Å; I19-V129 HydrophobicContact CG2-CG1 3.77Å; I19-V129 HydrophobicContact CG2-CG2 4.06Å; I19-S131 WeakPolarHBondContact CA-O 3.25Å; I19-V135 HydrophobicContact CD1-CB 4.49Å; I19-V135 HydrophobicContact CD1-CG1 4.11Å; I19-V135 HydrophobicContact CG1-CB 3.9Å; I19-V135 HydrophobicContact CG1-CG1 3.83Å; I19-V136 HydrophobicContact CD1-CG2 3.68Å; I19-V136 HydrophobicContact CG1-CG2 4.11Å; I19-V136 HydrophobicContact CG2-CG2 4.27Å; I19-M139 HydrophobicContact CD1-SD 3.79Å
20I98.7Very high97.9Very high43 Ų4352.2 Ų52.222%0.22127%0.267CS..EExtended strand (participates in β ladder)trans-114130.2171.9-54.9179.2000108.5K4 A5 F6 R18 V130 S131K4-I20 HydrophobicContact CB-CG2 4.46Å; K4-I20 HydrophobicContact CD-CG2 4.34Å; A5-I20 WeakPolarHBondContact O-CA 3.46Å; F6-I20 HydrophobicContact CB-CG1 4.44Å; R18-I20 HydrophobicContact CG-CG1 4.18Å; I20-V130 HydrophobicContact CB-CG2 4.11Å; I20-V130 HydrophobicContact CG2-CG2 3.75Å; I20-V130 WeakPolarHBondContact O-CG2 3.27Å; I20-V130 PolarHBondContact O-N 2.91Å; I20-S131 PolarHBondContact N-O 2.61Å; I20-S131 PolarHBondContact O-N 3.26Å
21F98.7Very high97.9Very high0 Ų050.7 Ų50.70%026%0.262CS..EExtended strand (participates in β ladder)trans-107.1138.4177-50.5-83.2000110.2K4 A5 F7 I19 L23 F34 L95 I111 K128 V129K4-F21 WeakPolarHBondContact CA-O 3.29Å; A5-F21 PolarHBondContact N-O 3Å; A5-F21 VanDerWaalsContact N-O 3.09Å; A5-F21 PolarHBondContact O-N 3.32Å; F7-F21 HydrophobicContact CB-CE2 4.23Å; F7-F21 HydrophobicContact CD1-CE2 4.43Å; F7-F21 AromaticContact CD2-CE2 3.35Å; F7-F21 HydrophobicContact CD2-CE2 3.35Å; F7-F21 AromaticContact CD2-CZ 3.55Å; F7-F21 HydrophobicContact CD2-CZ 3.55Å; F7-F21 AromaticContact CE2-CE2 3.7Å; F7-F21 HydrophobicContact CE2-CE2 3.7Å; F7-F21 AromaticContact CE2-CZ 3.88Å; F7-F21 HydrophobicContact CE2-CZ 3.88Å; F7-F21 AromaticContact CG-CE2 3.76Å; F7-F21 HydrophobicContact CG-CE2 3.76Å; F7-F21 HydrophobicContact CG-CZ 4.34Å; F7-F21 HydrophobicContact CZ-CE2 4.42Å; I19-F21 HydrophobicContact CB-CE2 4.15Å; I19-F21 HydrophobicContact CB-CZ 3.92Å; I19-F21 HydrophobicContact CG2-CD1 4.2Å; I19-F21 HydrophobicContact CG2-CD2 4.48Å; I19-F21 HydrophobicContact CG2-CE1 3.55Å; I19-F21 HydrophobicContact CG2-CE2 3.86Å; I19-F21 HydrophobicContact CG2-CZ 3.35Å; F21-L23 HydrophobicContact CB-CD2 4.28Å; F21-F34 HydrophobicContact CD2-CE1 4.41Å; F21-L95 HydrophobicContact CB-CD2 4.17Å; F21-L95 HydrophobicContact CD1-CB 4.42Å; F21-L95 HydrophobicContact CD1-CD1 4.31Å; F21-L95 HydrophobicContact CD1-CD2 3.85Å; F21-L95 HydrophobicContact CD1-CG 4.43Å; F21-L95 HydrophobicContact CE1-CD1 4.18Å; F21-L95 HydrophobicContact CE1-CD2 4.48Å; F21-L95 HydrophobicContact CG-CD2 4.04Å; F21-I111 HydrophobicContact CE1-CD1 3.66Å; F21-I111 HydrophobicContact CE1-CG1 4.05Å; F21-I111 HydrophobicContact CZ-CD1 3.83Å; F21-K128 CarbonylContact C-O 3.43Å; F21-K128 VanDerWaalsContact CA-O 3.27Å; F21-K128 WeakPolarHBondContact CA-O 3.38Å; F21-V129 HydrophobicContact CD1-CG2 4.01Å; F21-V129 HydrophobicContact CE1-CG2 3.84Å
22E98.4Very high97.9Very high53 Ų5356.1 Ų56.125%0.24828%0.282CS..EExtended strand (participates in β ladder)trans-91.8132158.9-178.7-174.3165.500108.4A2 G127 K128 V130A2-E22 HydrophobicContact CB-CG 3.76Å; E22-G127 CarbonylContact O-C 3.49Å; E22-G127 WeakPolarHBondContact O-CA 3.48Å; E22-K128 HydrophobicContact CB-CG 4.34Å; E22-K128 PolarHBondContact N-O 2.98Å; E22-K128 PolarHBondContact O-N 2.95Å; E22-K128 WeakPolarHBondContact OE2-CE 3.32Å; E22-K128 IonicContact OE2-NZ 3.6Å; E22-K128 PolarHBondContact OE2-NZ 2.86Å; E22-V130 HydrophobicContact CB-CG1 3.57Å; E22-V130 HydrophobicContact CB-CG2 4.41Å
23L98.4Very high98Very high1 Ų154.6 Ų54.61%0.00527%0.267CS..EExtended strand (participates in β ladder)trans-103.7132.7180-55.1-176.3000110.2A3 A5 F21 T31 F34 R35 L95 F126A3-L23 HydrophobicContact CB-CB 4.41Å; A3-L23 HydrophobicContact CB-CD1 4.4Å; A3-L23 WeakPolarHBondContact O-CB 3.39Å; A3-L23 PolarHBondContact O-N 2.83Å; A5-L23 HydrophobicContact CB-CD1 4.33Å; F21-L23 HydrophobicContact CB-CD2 4.28Å; L23-T31 HydrophobicContact CB-CG2 3.73Å; L23-F34 HydrophobicContact CD1-CD1 4.41Å; L23-F34 HydrophobicContact CD2-CD1 3.96Å; L23-F34 HydrophobicContact CD2-CE1 4.32Å; L23-R35 HydrophobicContact CD1-CB 4.01Å; L23-L95 HydrophobicContact CD2-CD2 4.05Å; L23-F126 HydrophobicContact CD2-CD2 4.32Å; L23-F126 HydrophobicContact CD2-CE2 4.32Å
24F97.9Very high98.2Very high31 Ų3147.5 Ų47.514%0.13623%0.229CC..PPolyproline II helixtrans-80.4136.7-173.6-60.6-24.6000113.4D26 V27 T31 H88 V125 F126 K128F24-D26 WeakPolarHBondContact CB-OD1 3.28Å; F24-D26 PolarHBondContact O-N 3.49Å; F24-V27 HydrophobicContact CB-CG2 4.1Å; F24-T31 WeakPolarHBondContact O-CG2 3.43Å; F24-H88 HydrophobicContact CD2-CB 4.49Å; F24-H88 AromaticContact CD2-CD2 3.5Å; F24-H88 AromaticContact CD2-CE1 3.57Å; F24-H88 AromaticContact CD2-CG 3.67Å; F24-H88 AromaticContact CD2-ND1 3.73Å; F24-H88 AromaticContact CD2-NE2 3.43Å; F24-H88 WeakPolarHBondContact CD2-NE2 3.44Å; F24-H88 HydrophobicContact CE2-CB 4.22Å; F24-H88 AromaticContact CE2-CD2 4Å; F24-H88 AromaticContact CE2-CE1 3.79Å; F24-H88 AromaticContact CE2-CG 3.66Å; F24-H88 AromaticContact CE2-ND1 3.53Å; F24-H88 AromaticContact CG-NE2 3.93Å; F24-V125 HydrophobicContact CE2-CG1 3.97Å; F24-F126 PolarHBondContact N-O 3.29Å; F24-K128 HydrophobicContact CE1-CD 4.18Å; F24-K128 HydrophobicContact CE1-CG 4.1Å; F24-K128 HydrophobicContact CZ-CB 4.28Å; F24-K128 HydrophobicContact CZ-CD 4.28Å; F24-K128 HydrophobicContact CZ-CG 4.24Å
25N96.9Very high98.2Very high111 Ų11146.3 Ų46.359%0.59422%0.22SC*.THydrogen-bonded Turntrans-78.6-17.5-173.7-62.7-41.1000114.2V27N25-V27 VanDerWaalsContact C-N 3.28Å
26D96.9Very high98.2Very high61 Ų6138.1 Ų38.133%0.32619%0.189SC..THydrogen-bonded Turntrans-86.41-177.666.5-43.2000113.5F24 N85 N87 H88F24-D26 WeakPolarHBondContact CB-OD1 3.28Å; F24-D26 PolarHBondContact O-N 3.49Å; D26-N85 PolarHBondContact O-ND2 3.07Å; D26-N87 PolarHBondContact OD2-ND2 2.71Å; D26-H88 VanDerWaalsContact CG-NE2 3.27Å; D26-H88 IonicContact OD1-CD2 2.73Å; D26-H88 IonicContact OD1-CE1 3.44Å; D26-H88 IonicContact OD1-NE2 3.64Å; D26-H88 PolarHBondContact OD1-NE2 2.85Å; D26-H88 IonicContact OD2-CD2 3.31Å; D26-H88 IonicContact OD2-NE2 2.73Å; D26-H88 PolarHBondContact OD2-NE2 2.91Å
27V97.7Very high98.2Very high0 Ų037.5 Ų37.50%019%0.186CC..  trans-126.862.9168.6-76.10000110.3F24 N25 D29 T30 T31 E84 N85 V124 F126F24-V27 HydrophobicContact CB-CG2 4.1Å; N25-V27 VanDerWaalsContact C-N 3.28Å; V27-D29 PolarHBondContact O-N 3.27Å; V27-T30 PolarHBondContact O-N 3.02Å; V27-T31 HydrophobicContact CG2-CG2 4.05Å; V27-T31 WeakPolarHBondContact O-CB 3.25Å; V27-T31 WeakPolarHBondContact O-CG2 3.36Å; V27-T31 PolarHBondContact O-N 3.11Å; V27-T31 PolarHBondContact O-OG1 2.91Å; V27-E84 WeakPolarHBondContact CA-OE2 3.26Å; V27-E84 HydrophobicContact CB-CG 4.36Å; V27-E84 WeakPolarHBondContact CB-OE2 3.22Å; V27-E84 HydrophobicContact CG1-CB 4.13Å; V27-E84 HydrophobicContact CG1-CG 4.15Å; V27-N85 WeakPolarHBondContact CG1-ND2 3.32Å; V27-V124 HydrophobicContact CG1-CG1 3.98Å; V27-F126 HydrophobicContact CG2-CB 3.7Å
28P97.5Very high98.2Very high72 Ų7236.1 Ų36.147%0.46817%0.171SC..Hα-helixtrans-60.3-35.8-172.524.2-36.2000114.5T31 R32 E84P28-T31 WeakPolarHBondContact CA-OG1 3.33Å; P28-T31 PolarHBondContact O-OG1 3.34Å; P28-R32 WeakPolarHBondContact O-CB 3.43Å; P28-R32 PolarHBondContact O-N 3.22Å; P28-E84 WeakPolarHBondContact CD-OE1 3.44Å; P28-E84 VanDerWaalsContact CG-OE1 3.29Å; P28-E84 WeakPolarHBondContact CG-OE1 3.11Å; P28-E84 VanDerWaalsContact N-OE1 3.08Å
29D98.2Very high98.1Very high65 Ų6533.3 Ų33.335%0.34817%0.167SC..Hα-helixtrans-71.8-43.6178.8-79-35.2000111.3V27 R32 N33 Y77 E84V27-D29 PolarHBondContact O-N 3.27Å; D29-R32 PolarHBondContact O-N 2.87Å; D29-N33 WeakPolarHBondContact O-CB 3.24Å; D29-N33 PolarHBondContact O-N 3.19Å; D29-Y77 VanDerWaalsContact CA-OH 3.29Å; D29-Y77 WeakPolarHBondContact CA-OH 3.5Å; D29-Y77 HydrophobicContact CB-CE2 4.24Å; D29-Y77 WeakPolarHBondContact O-CE2 3.24Å; D29-Y77 PolarHBondContact O-OH 3.49Å; D29-Y77 PolarHBondContact OD1-OH 3.14Å; D29-Y77 VanDerWaalsContact OD1-OH 3.11Å; D29-E84 PolarHBondContact N-OE1 3.29Å; D29-E84 PolarHBondContact N-OE2 3.31Å
30T98.5Very high98Very high0 Ų036.2 Ų36.20%018%0.18CC..Hα-helixtrans-63.6-45.3179-50.30000110.8V27 N33 F34 F81 E84 M97 V124 F126V27-T30 PolarHBondContact O-N 3.02Å; T30-N33 WeakPolarHBondContact O-CB 3.4Å; T30-N33 PolarHBondContact O-N 3.28Å; T30-F34 PolarHBondContact O-N 3.37Å; T30-F34 VanDerWaalsContact O-N 3.14Å; T30-F81 HydrophobicContact CG2-CE2 4.35Å; T30-F81 HydrophobicContact CG2-CZ 4.25Å; T30-E84 WeakPolarHBondContact CB-OE2 3.47Å; T30-E84 PolarHBondContact N-OE2 3.45Å; T30-E84 PolarHBondContact OG1-OE2 2.8Å; T30-M97 HydrophobicContact CG2-CG 3.6Å; T30-M97 HydrophobicContact CG2-SD 4.04Å; T30-V124 HydrophobicContact CG2-CG1 4.12Å; T30-F126 HydrophobicContact CG2-CB 3.59Å; T30-F126 HydrophobicContact CG2-CD1 3.79Å; T30-F126 HydrophobicContact CG2-CD2 4.36Å; T30-F126 HydrophobicContact CG2-CG 3.67Å
31T98.1Very high98Very high16 Ų1640.5 Ų40.510%0.09820%0.198CC..Hα-helixtrans-70.4-38.7178.451.30000112.8L23 F24 V27 P28 N33 F34 R35 F126L23-T31 HydrophobicContact CB-CG2 3.73Å; F24-T31 WeakPolarHBondContact O-CG2 3.43Å; V27-T31 HydrophobicContact CG2-CG2 4.05Å; V27-T31 WeakPolarHBondContact O-CB 3.25Å; V27-T31 WeakPolarHBondContact O-CG2 3.36Å; V27-T31 PolarHBondContact O-N 3.11Å; V27-T31 PolarHBondContact O-OG1 2.91Å; P28-T31 WeakPolarHBondContact CA-OG1 3.33Å; P28-T31 PolarHBondContact O-OG1 3.34Å; T31-N33 VanDerWaalsContact C-N 3.33Å; T31-N33 PolarHBondContact O-N 2.74Å; T31-F34 PolarHBondContact O-N 2.97Å; T31-R35 WeakPolarHBondContact O-CB 3.22Å; T31-R35 PolarHBondContact O-N 3.18Å; T31-F126 HydrophobicContact CG2-CB 4.15Å; T31-F126 HydrophobicContact CG2-CD2 4.23Å; T31-F126 WeakPolarHBondContact CG2-O 3.19Å
32R97.8Very high97.9Very high114 Ų11443.3 Ų43.343%0.4321%0.213SC..Hα-helixtrans-59.5-45.5173.2-179.7-177174.8-167.3-6.4111.1P28 D29 R35 E36 I76P28-R32 WeakPolarHBondContact O-CB 3.43Å; P28-R32 PolarHBondContact O-N 3.22Å; D29-R32 PolarHBondContact O-N 2.87Å; R32-R35 PolarHBondContact O-N 2.97Å; R32-E36 HydrophobicContact CG-CG 4.29Å; R32-E36 IonicContact CZ-OE1 2.83Å; R32-E36 IonicContact NE-OE1 3.55Å; R32-E36 PolarHBondContact NE-OE1 3.23Å; R32-E36 IonicContact NH2-OE1 3.86Å; R32-E36 PolarHBondContact NH2-OE1 2.79Å; R32-E36 WeakPolarHBondContact O-CB 3.46Å; R32-E36 WeakPolarHBondContact O-CG 3.18Å; R32-E36 PolarHBondContact O-N 2.95Å; R32-I76 HydrophobicContact CG-CD1 3.89Å
33N98.5Very high97.8Very high0 Ų048.3 Ų48.30%024%0.241CC..Hα-helixtrans-54.8-54.6175.9175.160.5000111.5D29 T30 T31 R35 E36 L37 S75 I76 Y77 F81 G106D29-N33 WeakPolarHBondContact O-CB 3.24Å; D29-N33 PolarHBondContact O-N 3.19Å; T30-N33 WeakPolarHBondContact O-CB 3.4Å; T30-N33 PolarHBondContact O-N 3.28Å; T31-N33 VanDerWaalsContact C-N 3.33Å; T31-N33 PolarHBondContact O-N 2.74Å; N33-R35 PolarHBondContact O-N 3.11Å; N33-E36 PolarHBondContact O-N 2.96Å; N33-L37 WeakPolarHBondContact O-CB 3.46Å; N33-L37 WeakPolarHBondContact O-CG 3.46Å; N33-L37 PolarHBondContact O-N 3.09Å; N33-S75 WeakPolarHBondContact OD1-CA 3.29Å; N33-S75 WeakPolarHBondContact OD1-CB 3.49Å; N33-I76 HydrophobicContact CB-CG1 4.27Å; N33-I76 PolarHBondContact OD1-N 3.09Å; N33-Y77 HydrophobicContact CB-CE2 3.9Å; N33-F81 HydrophobicContact CB-CE1 4.46Å; N33-F81 HydrophobicContact CB-CZ 4.4Å; N33-G106 PolarHBondContact ND2-O 2.76Å
34F98.6Very high97.8Very high0 Ų050.5 Ų50.50%025%0.251CS..Hα-helixtrans-60.9-44.3-179.1-172.4-92.5000112.2A5 F7 F21 L23 T30 T31 L37 C38 Y46 L95 F109 F126A5-F34 HydrophobicContact CB-CE1 4.22Å; F7-F34 HydrophobicContact CE1-CZ 4.25Å; F7-F34 HydrophobicContact CE2-CE2 4.36Å; F7-F34 AromaticContact CE2-CZ 3.71Å; F7-F34 HydrophobicContact CE2-CZ 3.71Å; F7-F34 HydrophobicContact CZ-CE1 4.08Å; F7-F34 AromaticContact CZ-CE2 3.93Å; F7-F34 HydrophobicContact CZ-CE2 3.93Å; F7-F34 AromaticContact CZ-CZ 3.32Å; F7-F34 HydrophobicContact CZ-CZ 3.32Å; F21-F34 HydrophobicContact CD2-CE1 4.41Å; L23-F34 HydrophobicContact CD1-CD1 4.41Å; L23-F34 HydrophobicContact CD2-CD1 3.96Å; L23-F34 HydrophobicContact CD2-CE1 4.32Å; T30-F34 PolarHBondContact O-N 3.37Å; T30-F34 VanDerWaalsContact O-N 3.14Å; T31-F34 PolarHBondContact O-N 2.97Å; F34-L37 PolarHBondContact O-N 3.42Å; F34-C38 WeakPolarHBondContact CE1-SG 3.05Å; F34-C38 PolarHBondContact O-N 2.88Å; F34-C38 PolarHBondContact O-SG 2.97Å; F34-Y46 AromaticContact CD2-CE2 3.58Å; F34-Y46 HydrophobicContact CD2-CE2 3.58Å; F34-Y46 AromaticContact CD2-CZ 3.8Å; F34-Y46 WeakPolarHBondContact CD2-OH 3.31Å; F34-Y46 HydrophobicContact CE2-CD2 4.5Å; F34-Y46 AromaticContact CE2-CE2 3.67Å; F34-Y46 HydrophobicContact CE2-CE2 3.67Å; F34-Y46 AromaticContact CE2-CZ 3.98Å; F34-Y46 HydrophobicContact CG-CE2 4.06Å; F34-Y46 HydrophobicContact CZ-CE2 4.22Å; F34-L95 HydrophobicContact CD1-CD2 4.37Å; F34-L95 HydrophobicContact CE1-CD2 3.9Å; F34-L95 HydrophobicContact CE2-CD1 4.26Å; F34-L95 HydrophobicContact CE2-CD2 4.14Å; F34-L95 HydrophobicContact CZ-CD1 4.27Å; F34-L95 HydrophobicContact CZ-CD2 3.77Å; F34-F109 HydrophobicContact CD2-CD1 4.35Å; F34-F109 HydrophobicContact CE2-CB 4.34Å; F34-F109 AromaticContact CE2-CD1 3.67Å; F34-F109 HydrophobicContact CE2-CD1 3.67Å; F34-F109 HydrophobicContact CE2-CD2 4.22Å; F34-F109 AromaticContact CE2-CE1 4Å; F34-F109 HydrophobicContact CE2-CE1 4Å; F34-F109 AromaticContact CE2-CG 3.81Å; F34-F109 HydrophobicContact CE2-CG 3.81Å; F34-F109 HydrophobicContact CE2-CZ 4.43Å; F34-F126 HydrophobicContact CB-CD2 4.33Å; F34-F126 HydrophobicContact CB-CE2 3.56Å; F34-F126 HydrophobicContact CB-CZ 4.14Å; F34-F126 AromaticContact CD1-CE2 3.99Å; F34-F126 HydrophobicContact CD1-CE2 3.99Å; F34-F126 AromaticContact CD2-CE2 3.55Å; F34-F126 HydrophobicContact CD2-CE2 3.55Å; F34-F126 AromaticContact CD2-CZ 3.44Å; F34-F126 HydrophobicContact CD2-CZ 3.44Å; F34-F126 VanDerWaalsContact CD2-CZ 3.44Å; F34-F126 HydrophobicContact CE2-CE2 4.18Å; F34-F126 AromaticContact CE2-CZ 3.94Å; F34-F126 HydrophobicContact CE2-CZ 3.94Å; F34-F126 AromaticContact CG-CE2 3.43Å; F34-F126 HydrophobicContact CG-CE2 3.43Å; F34-F126 VanDerWaalsContact CG-CE2 3.43Å; F34-F126 AromaticContact CG-CZ 3.86Å; F34-F126 HydrophobicContact CG-CZ 3.86Å
35R97.8Very high97.8Very high73 Ų7349.3 Ų49.328%0.27525%0.247SC..Hα-helixtrans-62.7-44.6-179.8-173.5179.277115.2-0.9113L23 T31 R32 N33 L37 C38 T39 E160L23-R35 HydrophobicContact CD1-CB 4.01Å; T31-R35 WeakPolarHBondContact O-CB 3.22Å; T31-R35 PolarHBondContact O-N 3.18Å; R32-R35 PolarHBondContact O-N 2.97Å; N33-R35 PolarHBondContact O-N 3.11Å; R35-L37 VanDerWaalsContact C-N 3.31Å; R35-L37 PolarHBondContact O-N 2.64Å; R35-C38 WeakPolarHBondContact O-CB 3.39Å; R35-C38 PolarHBondContact O-N 2.93Å; R35-T39 WeakPolarHBondContact O-CG2 3.46Å; R35-T39 PolarHBondContact O-N 3.27Å; R35-T39 PolarHBondContact O-OG1 3.18Å; R35-E160 VanDerWaalsContact CD-OE1 3.32Å; R35-E160 WeakPolarHBondContact CD-OE1 3.47Å; R35-E160 HydrophobicContact CG-CG 4.42Å; R35-E160 IonicContact CZ-OE1 3.43Å; R35-E160 IonicContact NH1-OE1 2.79Å; R35-E160 PolarHBondContact NH1-OE1 3.1Å; R35-E160 IonicContact NH1-OE2 2.99Å; R35-E160 PolarHBondContact NH1-OE2 2.83Å; R35-E160 VanDerWaalsContact NH1-OE2 3.17Å
36E98.2Very high97.9Very high5 Ų544 Ų442%0.02322%0.218CC..Hα-helixtrans-69.5-29.9178-71-167-161.500112.2R32 N33 T39 H40 K41 N42 I76R32-E36 HydrophobicContact CG-CG 4.29Å; R32-E36 IonicContact CZ-OE1 2.83Å; R32-E36 IonicContact NE-OE1 3.55Å; R32-E36 PolarHBondContact NE-OE1 3.23Å; R32-E36 IonicContact NH2-OE1 3.86Å; R32-E36 PolarHBondContact NH2-OE1 2.79Å; R32-E36 WeakPolarHBondContact O-CB 3.46Å; R32-E36 WeakPolarHBondContact O-CG 3.18Å; R32-E36 PolarHBondContact O-N 2.95Å; N33-E36 PolarHBondContact O-N 2.96Å; E36-T39 WeakPolarHBondContact CA-OG1 3.33Å; E36-T39 PolarHBondContact O-OG1 3.27Å; E36-H40 PolarHBondContact O-N 3.09Å; E36-H40 VanDerWaalsContact O-N 3.1Å; E36-K41 HydrophobicContact CB-CB 4.41Å; E36-K41 HydrophobicContact CG-CB 4.48Å; E36-K41 HydrophobicContact CG-CD 4.05Å; E36-K41 PolarHBondContact O-N 2.84Å; E36-K41 IonicContact OE1-NZ 3.69Å; E36-N42 PolarHBondContact OE2-ND2 2.83Å; E36-I76 HydrophobicContact CB-CD1 4.2Å; E36-I76 HydrophobicContact CB-CG2 3.88Å; E36-I76 HydrophobicContact CG-CD1 4.28Å
37L98.6Very high98Very high0 Ų046.3 Ų46.30%023%0.226CC..Hα-helixtrans-72.6-32.2170.6-68.6171.2000112.9N33 F34 R35 F44 G45 Y46 F65 I76N33-L37 WeakPolarHBondContact O-CB 3.46Å; N33-L37 WeakPolarHBondContact O-CG 3.46Å; N33-L37 PolarHBondContact O-N 3.09Å; F34-L37 PolarHBondContact O-N 3.42Å; R35-L37 VanDerWaalsContact C-N 3.31Å; R35-L37 PolarHBondContact O-N 2.64Å; L37-F44 HydrophobicContact CD2-CD2 3.61Å; L37-F44 HydrophobicContact CD2-CE2 3.61Å; L37-G45 CarbonylContact O-C 3.57Å; L37-G45 WeakPolarHBondContact O-CA 3.46Å; L37-Y46 HydrophobicContact CB-CD2 3.75Å; L37-Y46 HydrophobicContact CB-CE1 4.26Å; L37-Y46 HydrophobicContact CB-CE2 3.36Å; L37-Y46 HydrophobicContact CB-CG 4.36Å; L37-Y46 HydrophobicContact CD1-CE1 4.14Å; L37-Y46 HydrophobicContact CD1-CE2 4.21Å; L37-Y46 VanDerWaalsContact CD1-OH 3.26Å; L37-Y46 WeakPolarHBondContact CD1-OH 3.45Å; L37-Y46 HydrophobicContact CG-CE2 4.43Å; L37-Y46 PolarHBondContact O-N 2.81Å; L37-F65 HydrophobicContact CD1-CE1 4.41Å; L37-F65 HydrophobicContact CD2-CE1 3.71Å; L37-F65 HydrophobicContact CD2-CZ 4.04Å; L37-I76 HydrophobicContact CD2-CG2 4.33Å; L37-I76 HydrophobicContact CG-CG2 4.2Å
38C98.6Very high98Very high1 Ų148.7 Ų48.71%0.00725%0.25CS..Hα-helixtrans-66.8-43.3170.8-68.70000111.5A5 F7 F34 R35 H40 C158A5-C38 HydrophobicContact CB-CB 4.39Å; F7-C38 WeakPolarHBondContact CE1-SG 3.49Å; F34-C38 WeakPolarHBondContact CE1-SG 3.05Å; F34-C38 PolarHBondContact O-N 2.88Å; F34-C38 PolarHBondContact O-SG 2.97Å; R35-C38 WeakPolarHBondContact O-CB 3.39Å; R35-C38 PolarHBondContact O-N 2.93Å; C38-H40 VanDerWaalsContact C-N 3.31Å; C38-H40 PolarHBondContact O-N 3.21Å; C38-C158 HydrophobicContact CB-CB 4.47Å; C38-C158 CarbonylContact O-C 3.49Å; C38-C158 VanDerWaalsContact O-C 3.29Å; C38-C158 VanDerWaalsContact O-O 3.08Å; C38-C158 PolarHBondContact O-SG 3.45Å
39T98.3Very high98.1Very high53 Ų5345.7 Ų45.733%0.32523%0.231SC..Hα-helixtrans-82.5-6.4-17651.70000114.2R35 E36 K41 E160R35-T39 WeakPolarHBondContact O-CG2 3.46Å; R35-T39 PolarHBondContact O-N 3.27Å; R35-T39 PolarHBondContact O-OG1 3.18Å; E36-T39 WeakPolarHBondContact CA-OG1 3.33Å; E36-T39 PolarHBondContact O-OG1 3.27Å; T39-K41 PolarHBondContact O-N 2.79Å; T39-K41 VanDerWaalsContact O-N 3.14Å; T39-E160 HydrophobicContact CG2-CB 3.7Å
40H96.8Very high98.1Very high62 Ų6243.7 Ų43.729%0.28722%0.221SC..THydrogen-bonded Turntrans55.925.3-173.7-84.8-117.5000113.5E36 C38 N42 N43 G45 Y46 K47E36-H40 PolarHBondContact O-N 3.09Å; E36-H40 VanDerWaalsContact O-N 3.1Å; C38-H40 VanDerWaalsContact C-N 3.31Å; C38-H40 PolarHBondContact O-N 3.21Å; H40-N42 PolarHBondContact O-N 2.85Å; H40-N43 PolarHBondContact O-N 2.73Å; H40-G45 PolarHBondContact CE1-N 3.26Å; H40-G45 VanDerWaalsContact NE2-CA 3.34Å; H40-G45 WeakPolarHBondContact NE2-CA 3.37Å; H40-Y46 PolarHBondContact NE2-N 3.41Å; H40-K47 WeakPolarHBondContact NE2-CB 3.24Å; H40-K47 PolarHBondContact NE2-N 2.88Å
41K97.5Very high98.1Very high133 Ų13343.7 Ų43.758%0.57822%0.221SC*.THydrogen-bonded Turntrans-55.7-30.3-176.3-177177.8176-173.80113.1E36 T39E36-K41 HydrophobicContact CB-CB 4.41Å; E36-K41 HydrophobicContact CG-CB 4.48Å; E36-K41 HydrophobicContact CG-CD 4.05Å; E36-K41 PolarHBondContact O-N 2.84Å; E36-K41 IonicContact OE1-NZ 3.69Å; T39-K41 PolarHBondContact O-N 2.79Å; T39-K41 VanDerWaalsContact O-N 3.14Å
42N96.8Very high98.1Very high59 Ų5944.3 Ų44.332%0.31622%0.222SC..THydrogen-bonded Turntrans-99.719.7-179.5-60.3-73.1000113.3E36 H40 F44 I76E36-N42 PolarHBondContact OE2-ND2 2.83Å; H40-N42 PolarHBondContact O-N 2.85Å; N42-F44 HydrophobicContact CB-CD1 4.18Å; N42-F44 HydrophobicContact CB-CE1 3.64Å; N42-F44 HydrophobicContact CB-CZ 3.92Å; N42-F44 WeakPolarHBondContact O-CD1 3.37Å; N42-F44 VanDerWaalsContact O-CE1 3.3Å; N42-F44 WeakPolarHBondContact O-CE1 3.41Å; N42-F44 PolarHBondContact O-N 2.73Å; N42-I76 WeakPolarHBondContact ND2-CG2 3.36Å
43N97.1Very high98.2Very high158 Ų15843.2 Ų43.285%0.84522%0.218SC*.SBendtrans6415.9-177.3-54.4-54.5000115.4H40H40-N43 PolarHBondContact O-N 2.73Å
44F98.1Very high98.2Very high47 Ų4743.2 Ų43.221%0.20622%0.218CC..  trans-148.1157.7169.258.3-91.6000109L37 N42 F65 K74L37-F44 HydrophobicContact CD2-CD2 3.61Å; L37-F44 HydrophobicContact CD2-CE2 3.61Å; N42-F44 HydrophobicContact CB-CD1 4.18Å; N42-F44 HydrophobicContact CB-CE1 3.64Å; N42-F44 HydrophobicContact CB-CZ 3.92Å; N42-F44 WeakPolarHBondContact O-CD1 3.37Å; N42-F44 VanDerWaalsContact O-CE1 3.3Å; N42-F44 WeakPolarHBondContact O-CE1 3.41Å; N42-F44 PolarHBondContact O-N 2.73Å; F44-F65 HydrophobicContact CB-CE2 4.39Å; F44-F65 HydrophobicContact CD2-CE1 4.43Å; F44-F65 AromaticContact CD2-CE2 3.97Å; F44-F65 HydrophobicContact CD2-CE2 3.97Å; F44-F65 AromaticContact CD2-CZ 3.61Å; F44-F65 HydrophobicContact CD2-CZ 3.61Å; F44-F65 HydrophobicContact CE2-CZ 4.19Å; F44-K74 HydrophobicContact CD2-CG 4.5Å; F44-K74 HydrophobicContact CE2-CD 4.44Å; F44-K74 HydrophobicContact CE2-CG 4.2Å
45G98.3Very high98.2Very high5 Ų544.5 Ų44.55%0.05223%0.225CC..SBendtrans166.3-162-174.900000114.1L37 H40 F65L37-G45 CarbonylContact O-C 3.57Å; L37-G45 WeakPolarHBondContact O-CA 3.46Å; H40-G45 PolarHBondContact CE1-N 3.26Å; H40-G45 VanDerWaalsContact NE2-CA 3.34Å; H40-G45 WeakPolarHBondContact NE2-CA 3.37Å; G45-F65 WeakPolarHBondContact O-CB 3.46Å
46Y98.8Very high98.3Very high0 Ų044.1 Ų44.10%023%0.232CC..SBendtrans-82.4-25.8-168.1-61.9-51.6000115.4F7 F34 L37 H40 G48 S49 F65 S107 F109F7-Y46 AromaticContact CE1-CD2 3.78Å; F7-Y46 HydrophobicContact CE1-CD2 3.78Å; F7-Y46 HydrophobicContact CE1-CG 4.2Å; F7-Y46 AromaticContact CZ-CD2 3.7Å; F7-Y46 HydrophobicContact CZ-CD2 3.7Å; F7-Y46 HydrophobicContact CZ-CE2 4.22Å; F7-Y46 HydrophobicContact CZ-CG 4.1Å; F34-Y46 AromaticContact CD2-CE2 3.58Å; F34-Y46 HydrophobicContact CD2-CE2 3.58Å; F34-Y46 AromaticContact CD2-CZ 3.8Å; F34-Y46 WeakPolarHBondContact CD2-OH 3.31Å; F34-Y46 HydrophobicContact CE2-CD2 4.5Å; F34-Y46 AromaticContact CE2-CE2 3.67Å; F34-Y46 HydrophobicContact CE2-CE2 3.67Å; F34-Y46 AromaticContact CE2-CZ 3.98Å; F34-Y46 HydrophobicContact CG-CE2 4.06Å; F34-Y46 HydrophobicContact CZ-CE2 4.22Å; L37-Y46 HydrophobicContact CB-CD2 3.75Å; L37-Y46 HydrophobicContact CB-CE1 4.26Å; L37-Y46 HydrophobicContact CB-CE2 3.36Å; L37-Y46 HydrophobicContact CB-CG 4.36Å; L37-Y46 HydrophobicContact CD1-CE1 4.14Å; L37-Y46 HydrophobicContact CD1-CE2 4.21Å; L37-Y46 VanDerWaalsContact CD1-OH 3.26Å; L37-Y46 WeakPolarHBondContact CD1-OH 3.45Å; L37-Y46 HydrophobicContact CG-CE2 4.43Å; L37-Y46 PolarHBondContact O-N 2.81Å; H40-Y46 PolarHBondContact NE2-N 3.41Å; Y46-G48 PolarHBondContact O-N 2.98Å; Y46-S49 VanDerWaalsContact O-CB 3.22Å; Y46-S49 WeakPolarHBondContact O-CB 3.28Å; Y46-S49 PolarHBondContact O-N 2.91Å; Y46-S49 PolarHBondContact O-OG 3.29Å; Y46-F65 HydrophobicContact CD1-CD1 4.26Å; Y46-F65 HydrophobicContact CE1-CD1 4.38Å; Y46-S107 VanDerWaalsContact CE1-O 3.29Å; Y46-S107 WeakPolarHBondContact CE1-O 3.04Å; Y46-S107 PolarHBondContact OH-O 3.47Å; Y46-F109 HydrophobicContact CD1-CE1 4.08Å; Y46-F109 AromaticContact CE1-CD1 4Å; Y46-F109 HydrophobicContact CE1-CD1 4Å; Y46-F109 AromaticContact CE1-CE1 3.85Å; Y46-F109 HydrophobicContact CE1-CE1 3.85Å
47K98.5Very high98.2Very high110 Ų11046 Ų4648%0.47825%0.252SS..THydrogen-bonded Turntrans-49124.7175.4-169.3171.8-175.4150.10111.9H40 S49 D157 C158H40-K47 WeakPolarHBondContact NE2-CB 3.24Å; H40-K47 PolarHBondContact NE2-N 2.88Å; K47-S49 VanDerWaalsContact C-N 3.27Å; K47-S49 PolarHBondContact O-N 3.39Å; K47-D157 WeakPolarHBondContact CD-OD1 3.34Å; K47-D157 VanDerWaalsContact CE-OD1 3.28Å; K47-D157 WeakPolarHBondContact CE-OD1 3.44Å; K47-D157 IonicContact NZ-OD1 2.89Å; K47-D157 PolarHBondContact NZ-OD1 2.87Å; K47-C158 PolarHBondContact N-SG 2.76Å
48G98.1Very high98.2Very high50 Ų5047.8 Ų47.852%0.51526%0.26SS..THydrogen-bonded Turntrans82.5-11.3-177.600000115.3Y46 I155Y46-G48 PolarHBondContact O-N 2.98Å; G48-I155 PolarHBondContact N-O 3.19Å
49S98.6Very high98.2Very high9 Ų947.9 Ų47.96%0.06326%0.261CS..  trans-75.2168.1175.576.80000112Y46 K47 I154 I155Y46-S49 VanDerWaalsContact O-CB 3.22Å; Y46-S49 WeakPolarHBondContact O-CB 3.28Å; Y46-S49 PolarHBondContact O-N 2.91Å; Y46-S49 PolarHBondContact O-OG 3.29Å; K47-S49 VanDerWaalsContact C-N 3.27Å; K47-S49 PolarHBondContact O-N 3.39Å; S49-I154 WeakPolarHBondContact O-CA 3.34Å; S49-I155 PolarHBondContact O-N 3.37Å
50V98.6Very high98.3Very high22 Ų2245.4 Ų45.413%0.13325%0.245CC..EExtended strand (participates in β ladder)trans-116.9154.3-172.3-63.90000113.2H52 G62 K152 I153 I154V50-H52 HydrophobicContact CG2-CB 4.13Å; V50-H52 PolarHBondContact O-N 2.67Å; V50-G62 WeakPolarHBondContact O-CA 3.3Å; V50-K152 HydrophobicContact CG1-CD 4.4Å; V50-K152 VanDerWaalsContact CG1-CE 3.48Å; V50-K152 HydrophobicContact CG1-CG 4.01Å; V50-I153 CarbonylContact C-O 3.55Å; V50-I153 WeakPolarHBondContact CA-O 3.48Å; V50-I153 WeakPolarHBondContact CB-O 3.45Å; V50-I154 HydrophobicContact CG1-CG1 4.13Å
51F98.8Very high98.4Very high1 Ų143.7 Ų43.70%0.00424%0.237CC..EExtended strand (participates in β ladder)trans-8297.6156.5-73-97.1000108.3F7 I9 I54 C60 Q61 F109 I111 M139 I153 I155F7-F51 HydrophobicContact CD2-CZ 4.35Å; I9-F51 HydrophobicContact CD1-CE2 3.74Å; F51-I54 HydrophobicContact CB-CD1 3.98Å; F51-I54 HydrophobicContact CB-CG1 4.23Å; F51-C60 HydrophobicContact CD1-CB 3.99Å; F51-C60 HydrophobicContact CE1-CB 4.23Å; F51-Q61 CarbonylContact C-O 3.53Å; F51-Q61 VanDerWaalsContact CA-O 3.24Å; F51-Q61 WeakPolarHBondContact CA-O 3.02Å; F51-F109 AromaticContact CE1-CE2 3.7Å; F51-F109 HydrophobicContact CE1-CE2 3.7Å; F51-F109 HydrophobicContact CE1-CZ 4.02Å; F51-F109 AromaticContact CZ-CE2 3.78Å; F51-F109 HydrophobicContact CZ-CE2 3.78Å; F51-F109 AromaticContact CZ-CZ 3.8Å; F51-F109 HydrophobicContact CZ-CZ 3.8Å; F51-I111 HydrophobicContact CE1-CD1 4.21Å; F51-I111 HydrophobicContact CZ-CD1 4.29Å; F51-M139 HydrophobicContact CB-CE 4.31Å; F51-M139 HydrophobicContact CD1-CE 3.52Å; F51-M139 HydrophobicContact CD2-CE 3.5Å; F51-M139 HydrophobicContact CE1-CE 3.55Å; F51-M139 HydrophobicContact CE2-CE 3.54Å; F51-M139 HydrophobicContact CG-CE 3.49Å; F51-M139 VanDerWaalsContact CG-CE 3.49Å; F51-M139 HydrophobicContact CZ-CE 3.56Å; F51-I153 HydrophobicContact CB-CB 4.18Å; F51-I153 HydrophobicContact CB-CG2 4.27Å; F51-I153 HydrophobicContact CD2-CG2 4.02Å; F51-I153 HydrophobicContact CG-CG2 4.46Å; F51-I153 PolarHBondContact N-O 2.91Å; F51-I155 HydrophobicContact CD2-CG1 4.25Å; F51-I155 HydrophobicContact CE2-CD1 3.93Å; F51-I155 HydrophobicContact CE2-CG1 3.68Å; F51-I155 HydrophobicContact CZ-CD1 4.48Å
52H98.6Very high98.4Very high28 Ų2837.3 Ų37.313%0.1321%0.21CC..  trans-83.2-21.4-172.859-89.6000112.9V50 Q61 G68 G70V50-H52 HydrophobicContact CG2-CB 4.13Å; V50-H52 PolarHBondContact O-N 2.67Å; H52-Q61 PolarHBondContact N-O 3.09Å; H52-G68 VanDerWaalsContact CB-O 3.29Å; H52-G68 WeakPolarHBondContact CB-O 3.35Å; H52-G70 WeakPolarHBondContact NE2-CA 3.5Å
53R98.7Very high98.5Very high91 Ų9134.5 Ų34.534%0.34320%0.195SC..EExtended strand (participates in β ladder)trans-137.7114.2-177.1-172.7177.4175.3-1103.7111.6M59 Q61 G147R53-M59 HydrophobicContact CG-CE 4.08Å; R53-Q61 HydrophobicContact CB-CB 4.21Å; R53-Q61 PolarHBondContact N-O 2.96Å; R53-Q61 WeakPolarHBondContact O-CA 3.1Å; R53-Q61 WeakPolarHBondContact O-CB 3.27Å; R53-Q61 PolarHBondContact O-N 3.4Å; R53-G147 CarbonylContact C-O 3.56Å; R53-G147 VanDerWaalsContact CA-O 3.25Å; R53-G147 WeakPolarHBondContact CA-O 3.34Å
54I98.8Very high98.6Very high0 Ų027 Ų270%016%0.155CC..EExtended strand (participates in β ladder)trans-131117.7179.7-55.2-179.3000109.1F51 C60 M139 G143 S144 G147 P149 I153F51-I54 HydrophobicContact CB-CD1 3.98Å; F51-I54 HydrophobicContact CB-CG1 4.23Å; I54-C60 HydrophobicContact CG1-CB 4.31Å; I54-C60 HydrophobicContact CG2-CB 4.5Å; I54-M139 HydrophobicContact CD1-CB 4.34Å; I54-G143 WeakPolarHBondContact O-CA 3.07Å; I54-S144 PolarHBondContact O-N 3.46Å; I54-S144 VanDerWaalsContact O-N 3.11Å; I54-G147 PolarHBondContact N-O 3.23Å; I54-G147 CarbonylContact O-C 3.29Å; I54-G147 WeakPolarHBondContact O-CA 3.44Å; I54-P149 HydrophobicContact CD1-CB 4.2Å; I54-I153 HydrophobicContact CD1-CD1 3.42Å; I54-I153 VanDerWaalsContact CD1-CD1 3.42Å; I54-I153 HydrophobicContact CD1-CG1 4.21Å
55I98.8Very high98.6Very high28 Ų2827 Ų2714%0.14415%0.154CC..EExtended strand (participates in β ladder)trans-116.4112.6179.5-62176.2000108F58 M59I55-F58 HydrophobicContact CB-CB 4.05Å; I55-F58 HydrophobicContact CB-CD1 4.07Å; I55-F58 HydrophobicContact CD1-CD1 4.04Å; I55-F58 HydrophobicContact CG2-CB 3.87Å; I55-F58 HydrophobicContact CG2-CD1 4.18Å; I55-F58 WeakPolarHBondContact O-CB 3.34Å; I55-F58 PolarHBondContact O-N 3.38Å; I55-F58 VanDerWaalsContact O-N 3.09Å; I55-M59 HydrophobicContact CB-CE 3.92Å; I55-M59 HydrophobicContact CD1-CE 3.97Å; I55-M59 HydrophobicContact CG1-CE 3.79Å; I55-M59 PolarHBondContact N-O 3.02Å; I55-M59 PolarHBondContact O-N 3.11Å; I55-M59 VanDerWaalsContact O-N 3.14Å
56P98.6Very high98.5Very high64 Ų6430.1 Ų30.142%0.41617%0.173SC..THydrogen-bonded Turntrans-56.6138176-23.532.6000112.1F58 E140P56-F58 PolarHBondContact O-N 3.48Å; P56-E140 HydrophobicContact CB-CG 4.28Å
57G98.1Very high98.5Very high44 Ų4434.6 Ų34.645%0.45420%0.197SC..THydrogen-bonded Turntrans71.618.7-174.900000113.6V114 E140G57-V114 WeakPolarHBondContact O-CG2 3.15Å; G57-E140 PolarHBondContact N-OE1 2.86Å
58F98.5Very high98.4Very high39 Ų3930.7 Ų30.717%0.17119%0.188CC..THydrogen-bonded Turntrans-141.8-78.9178-178.1-156.7000112I55 P56 T113 W118 L119I55-F58 HydrophobicContact CB-CB 4.05Å; I55-F58 HydrophobicContact CB-CD1 4.07Å; I55-F58 HydrophobicContact CD1-CD1 4.04Å; I55-F58 HydrophobicContact CG2-CB 3.87Å; I55-F58 HydrophobicContact CG2-CD1 4.18Å; I55-F58 WeakPolarHBondContact O-CB 3.34Å; I55-F58 PolarHBondContact O-N 3.38Å; I55-F58 VanDerWaalsContact O-N 3.09Å; P56-F58 PolarHBondContact O-N 3.48Å; F58-T113 PolarHBondContact N-OG1 2.99Å; F58-T113 PolarHBondContact O-N 3.32Å; F58-T113 PolarHBondContact O-OG1 3.26Å; F58-W118 HydrophobicContact CD2-CH2 4.48Å; F58-W118 AromaticContact CD2-CZ2 3.65Å; F58-W118 HydrophobicContact CD2-CZ2 3.65Å; F58-W118 AromaticContact CE2-CZ2 3.55Å; F58-W118 HydrophobicContact CE2-CZ2 3.55Å; F58-W118 AromaticContact CE2-NE1 3.86Å; F58-W118 HydrophobicContact CZ-CZ2 4.44Å; F58-L119 HydrophobicContact CE2-CD1 3.96Å; F58-L119 HydrophobicContact CZ-CD1 4.33Å
59M98.6Very high98.4Very high3 Ų333 Ų332%0.01519%0.188CC..EExtended strand (participates in β ladder)trans-164.2165-172.560.778.1-12100114.1R53 I55 Q61 F110 I111R53-M59 HydrophobicContact CG-CE 4.08Å; I55-M59 HydrophobicContact CB-CE 3.92Å; I55-M59 HydrophobicContact CD1-CE 3.97Å; I55-M59 HydrophobicContact CG1-CE 3.79Å; I55-M59 PolarHBondContact N-O 3.02Å; I55-M59 PolarHBondContact O-N 3.11Å; I55-M59 VanDerWaalsContact O-N 3.14Å; M59-Q61 HydrophobicContact CE-CB 4.37Å; M59-Q61 HydrophobicContact SD-CB 3.54Å; M59-Q61 VanDerWaalsContact SD-CB 3.54Å; M59-F110 HydrophobicContact CB-CB 4.23Å; M59-F110 HydrophobicContact CB-CD2 4.07Å; M59-F110 HydrophobicContact CG-CB 4.31Å; M59-F110 HydrophobicContact CG-CD2 4.38Å; M59-F110 HydrophobicContact SD-CB 3.97Å; M59-I111 CarbonylContact C-O 3.57Å; M59-I111 WeakPolarHBondContact CA-O 3.32Å; M59-I111 WeakPolarHBondContact CB-O 3.45Å
60C98.8Very high98.3Very high0 Ų033.9 Ų33.90%020%0.199CC..EExtended strand (participates in β ladder)trans-115.2110.9169.2-57.80000109.4F51 I54 F110 I111 M139F51-C60 HydrophobicContact CD1-CB 3.99Å; F51-C60 HydrophobicContact CE1-CB 4.23Å; I54-C60 HydrophobicContact CG1-CB 4.31Å; I54-C60 HydrophobicContact CG2-CB 4.5Å; C60-F110 CarbonylContact O-C 3.39Å; C60-F110 VanDerWaalsContact O-CA 3.24Å; C60-F110 WeakPolarHBondContact O-CA 3.37Å; C60-I111 PolarHBondContact N-O 2.98Å; C60-I111 PolarHBondContact O-N 2.87Å; C60-M139 HydrophobicContact CB-CE 4.16Å
61Q98.9Very high98.3Very high26 Ų2637.8 Ų37.812%0.12122%0.223CC..EExtended strand (participates in β ladder)trans-103.3136.2-178.3176.8-179.9-400111.9F51 H52 R53 M59 F109 F110F51-Q61 CarbonylContact C-O 3.53Å; F51-Q61 VanDerWaalsContact CA-O 3.24Å; F51-Q61 WeakPolarHBondContact CA-O 3.02Å; H52-Q61 PolarHBondContact N-O 3.09Å; R53-Q61 HydrophobicContact CB-CB 4.21Å; R53-Q61 PolarHBondContact N-O 2.96Å; R53-Q61 WeakPolarHBondContact O-CA 3.1Å; R53-Q61 WeakPolarHBondContact O-CB 3.27Å; R53-Q61 PolarHBondContact O-N 3.4Å; M59-Q61 HydrophobicContact CE-CB 4.37Å; M59-Q61 HydrophobicContact SD-CB 3.54Å; M59-Q61 VanDerWaalsContact SD-CB 3.54Å; Q61-F109 WeakPolarHBondContact CA-O 3.44Å; Q61-F110 HydrophobicContact CB-CB 4.07Å
62G98.8Very high98.2Very high0 Ų038.5 Ų38.50%023%0.23CC..EExtended strand (participates in β ladder)trans-150.7-161.6179.700000111.8V50 Q108 F109V50-G62 WeakPolarHBondContact O-CA 3.3Å; G62-Q108 VanDerWaalsContact O-CA 3.28Å; G62-Q108 WeakPolarHBondContact O-CA 3.47Å; G62-F109 PolarHBondContact N-O 3.24Å; G62-F109 PolarHBondContact O-N 2.92Å; G62-F109 VanDerWaalsContact O-N 3.09Å
63G98.6Very high98.1Very high0 Ų038 Ų380%023%0.233CC..  trans87.2-1.3173.700000115.8F65 S107G63-F65 VanDerWaalsContact C-N 3.34Å; G63-F65 WeakPolarHBondContact O-CD1 3.49Å; G63-F65 PolarHBondContact O-N 2.92Å; G63-F65 VanDerWaalsContact O-N 3.09Å; G63-S107 WeakPolarHBondContact O-CB 3.49Å; G63-S107 PolarHBondContact O-OG 3.09Å
64D98.6Very high98.1Very high1 Ų137.3 Ų37.31%0.00523%0.232CC..  trans-79.186.1164.8-176.4-2.3000109.2T66 N67 G68 D69 G70 T71 G72 G73 Q108D64-T66 VanDerWaalsContact C-N 3.34Å; D64-T66 PolarHBondContact OD1-N 3.23Å; D64-T66 PolarHBondContact OD1-OG1 3.02Å; D64-N67 PolarHBondContact OD1-N 3.14Å; D64-G68 VanDerWaalsContact O-CA 3.29Å; D64-G68 WeakPolarHBondContact O-CA 3.17Å; D64-G68 PolarHBondContact O-N 3.25Å; D64-G68 PolarHBondContact OD1-N 3.01Å; D64-G68 PolarHBondContact OD2-N 3.01Å; D64-D69 PolarHBondContact OD2-N 2.88Å; D64-D69 VanDerWaalsContact OD2-N 3.11Å; D64-G70 WeakPolarHBondContact OD2-CA 3.34Å; D64-G70 PolarHBondContact OD2-N 2.9Å; D64-T71 PolarHBondContact OD2-N 2.94Å; D64-G72 VanDerWaalsContact OD1-C 3.31Å; D64-G72 VanDerWaalsContact OD1-CA 3.27Å; D64-G72 WeakPolarHBondContact OD1-CA 3.3Å; D64-G72 PolarHBondContact OD2-N 3.34Å; D64-G73 PolarHBondContact OD1-N 3.41Å; D64-Q108 HydrophobicContact CB-CG 3.94Å
65F98.1Very high98.1Very high45 Ų4537.3 Ų37.320%0.19723%0.233CC..  trans-87-1.8178.559.1-108.1000113.5L37 F44 G45 Y46 G63 K74 S107L37-F65 HydrophobicContact CD1-CE1 4.41Å; L37-F65 HydrophobicContact CD2-CE1 3.71Å; L37-F65 HydrophobicContact CD2-CZ 4.04Å; F44-F65 HydrophobicContact CB-CE2 4.39Å; F44-F65 HydrophobicContact CD2-CE1 4.43Å; F44-F65 AromaticContact CD2-CE2 3.97Å; F44-F65 HydrophobicContact CD2-CE2 3.97Å; F44-F65 AromaticContact CD2-CZ 3.61Å; F44-F65 HydrophobicContact CD2-CZ 3.61Å; F44-F65 HydrophobicContact CE2-CZ 4.19Å; G45-F65 WeakPolarHBondContact O-CB 3.46Å; Y46-F65 HydrophobicContact CD1-CD1 4.26Å; Y46-F65 HydrophobicContact CE1-CD1 4.38Å; G63-F65 VanDerWaalsContact C-N 3.34Å; G63-F65 WeakPolarHBondContact O-CD1 3.49Å; G63-F65 PolarHBondContact O-N 2.92Å; G63-F65 VanDerWaalsContact O-N 3.09Å; F65-K74 HydrophobicContact CE2-CG 3.9Å; F65-K74 HydrophobicContact CZ-CG 3.64Å; F65-K74 WeakPolarHBondContact CZ-O 3.19Å; F65-S107 VanDerWaalsContact CE1-OG 3.24Å; F65-S107 WeakPolarHBondContact CE1-OG 3.31Å
66T97.6Very high98.1Very high72 Ų7237.5 Ų37.544%0.44223%0.233SC..SBendtrans-98.4-46.218066.50000111.6D64 G72 G73D64-T66 VanDerWaalsContact C-N 3.34Å; D64-T66 PolarHBondContact OD1-N 3.23Å; D64-T66 PolarHBondContact OD1-OG1 3.02Å; T66-G72 VanDerWaalsContact OG1-CA 3.25Å; T66-G72 WeakPolarHBondContact OG1-CA 3.47Å; T66-G73 PolarHBondContact OG1-N 3.22Å
67N97.5Very high98Very high94 Ų9438.4 Ų38.450%0.50323%0.229SC..SBendtrans-113-27.6-175.3-59.3-0.7000111.7D64 D69 T71D64-N67 PolarHBondContact OD1-N 3.14Å; N67-D69 VanDerWaalsContact C-N 3.28Å; N67-D69 WeakPolarHBondContact CB-OD1 3.2Å; N67-D69 PolarHBondContact O-N 3.1Å; N67-T71 PolarHBondContact ND2-OG1 3.46Å
68G97.2Very high98Very high28 Ų2838 Ų3829%0.28922%0.224SC..SBendtrans72.816.1177.800000114.7H52 D64H52-G68 VanDerWaalsContact CB-O 3.29Å; H52-G68 WeakPolarHBondContact CB-O 3.35Å; D64-G68 VanDerWaalsContact O-CA 3.29Å; D64-G68 WeakPolarHBondContact O-CA 3.17Å; D64-G68 PolarHBondContact O-N 3.25Å; D64-G68 PolarHBondContact OD1-N 3.01Å; D64-G68 PolarHBondContact OD2-N 3.01Å
69D97.8Very high97.8Very high98 Ų9842.4 Ų42.452%0.52425%0.25SC..SBendtrans-131.3-2.9-173.167.65.1000114.4D64 N67 T71D64-D69 PolarHBondContact OD2-N 2.88Å; D64-D69 VanDerWaalsContact OD2-N 3.11Å; N67-D69 VanDerWaalsContact C-N 3.28Å; N67-D69 WeakPolarHBondContact CB-OD1 3.2Å; N67-D69 PolarHBondContact O-N 3.1Å; D69-T71 WeakPolarHBondContact OD1-CB 3.5Å; D69-T71 WeakPolarHBondContact OD1-CG2 3.42Å; D69-T71 PolarHBondContact OD1-N 3.26Å; D69-T71 PolarHBondContact OD1-OG1 3.23Å
70G96.9Very high97.7Very high27 Ų2748.2 Ų48.228%0.27828%0.275SS..SBendtrans98.7-1.3-179.900000114H52 D64 Q108H52-G70 WeakPolarHBondContact NE2-CA 3.5Å; D64-G70 WeakPolarHBondContact OD2-CA 3.34Å; D64-G70 PolarHBondContact OD2-N 2.9Å; G70-Q108 PolarHBondContact O-NE2 2.89Å
71T97.2Very high97.7Very high105 Ų10549.2 Ų49.264%0.64428%0.279SS*.SBendtrans-93.2-14.3177.565.20000113.5D64 N67 D69D64-T71 PolarHBondContact OD2-N 2.94Å; N67-T71 PolarHBondContact ND2-OG1 3.46Å; D69-T71 WeakPolarHBondContact OD1-CB 3.5Å; D69-T71 WeakPolarHBondContact OD1-CG2 3.42Å; D69-T71 PolarHBondContact OD1-N 3.26Å; D69-T71 PolarHBondContact OD1-OG1 3.23Å
72G97.1Very high97.7Very high16 Ų1654 Ų5417%0.16530%0.3CS..  trans-108.9-154.8-174.200000114.9D64 T66 Q108D64-G72 VanDerWaalsContact OD1-C 3.31Å; D64-G72 VanDerWaalsContact OD1-CA 3.27Å; D64-G72 WeakPolarHBondContact OD1-CA 3.3Å; D64-G72 PolarHBondContact OD2-N 3.34Å; T66-G72 VanDerWaalsContact OG1-CA 3.25Å; T66-G72 WeakPolarHBondContact OG1-CA 3.47Å; G72-Q108 PolarHBondContact O-NE2 2.82Å
73G97.7Very high97.7Very high18 Ų1855.2 Ų55.219%0.18631%0.306CS..  trans92.6153.5-175.600000113.6D64 T66 S107D64-G73 PolarHBondContact OD1-N 3.41Å; T66-G73 PolarHBondContact OG1-N 3.22Å; G73-S107 WeakPolarHBondContact CA-OG 3.2Å
74K98.2Very high97.7Very high75 Ų7557.3 Ų57.333%0.32632%0.316SS..  trans-151.1150.3176.864177-176.8178.20110.4F44 F65 S107F44-K74 HydrophobicContact CD2-CG 4.5Å; F44-K74 HydrophobicContact CE2-CD 4.44Å; F44-K74 HydrophobicContact CE2-CG 4.2Å; F65-K74 HydrophobicContact CE2-CG 3.9Å; F65-K74 HydrophobicContact CZ-CG 3.64Å; F65-K74 WeakPolarHBondContact CZ-O 3.19Å; K74-S107 PolarHBondContact N-OG 2.82Å; K74-S107 VanDerWaalsContact O-CB 3.31Å; K74-S107 WeakPolarHBondContact O-CB 3.33Å
75S98.5Very high97.6Very high1 Ų158.9 Ų58.91%0.00733%0.325CS..BIsolated β-bridgetrans-84.9172.5175.476.20000111.4N33 Y77 G78N33-S75 WeakPolarHBondContact OD1-CA 3.29Å; N33-S75 WeakPolarHBondContact OD1-CB 3.49Å; S75-Y77 PolarHBondContact O-N 3.31Å; S75-Y77 WeakPolarHBondContact OG-CB 3.25Å; S75-Y77 PolarHBondContact OG-N 2.73Å; S75-G78 PolarHBondContact N-O 3.26Å; S75-G78 PolarHBondContact O-N 3.09Å; S75-G78 VanDerWaalsContact O-O 3.13Å; S75-G78 PolarHBondContact OG-N 3.48Å; S75-G78 PolarHBondContact OG-O 2.76Å
76I98.5Very high97.6Very high31 Ų3160.6 Ų60.616%0.15933%0.332CS..THydrogen-bonded Turntrans-67.8-13.8168.868.6171.4000112.8R32 N33 E36 L37 N42R32-I76 HydrophobicContact CG-CD1 3.89Å; N33-I76 HydrophobicContact CB-CG1 4.27Å; N33-I76 PolarHBondContact OD1-N 3.09Å; E36-I76 HydrophobicContact CB-CD1 4.2Å; E36-I76 HydrophobicContact CB-CG2 3.88Å; E36-I76 HydrophobicContact CG-CD1 4.28Å; L37-I76 HydrophobicContact CD2-CG2 4.33Å; L37-I76 HydrophobicContact CG-CG2 4.2Å; N42-I76 WeakPolarHBondContact ND2-CG2 3.36Å
77Y98.1Very high97.7Very high84 Ų8462.7 Ų62.733%0.32934%0.34SS..THydrogen-bonded Turntrans-97.3-5.2-177.4-50.1-62.9000113D29 N33 S75 F81D29-Y77 VanDerWaalsContact CA-OH 3.29Å; D29-Y77 WeakPolarHBondContact CA-OH 3.5Å; D29-Y77 HydrophobicContact CB-CE2 4.24Å; D29-Y77 WeakPolarHBondContact O-CE2 3.24Å; D29-Y77 PolarHBondContact O-OH 3.49Å; D29-Y77 PolarHBondContact OD1-OH 3.14Å; D29-Y77 VanDerWaalsContact OD1-OH 3.11Å; N33-Y77 HydrophobicContact CB-CE2 3.9Å; S75-Y77 PolarHBondContact O-N 3.31Å; S75-Y77 WeakPolarHBondContact OG-CB 3.25Å; S75-Y77 PolarHBondContact OG-N 2.73Å; Y77-F81 HydrophobicContact CD2-CB 4.08Å; Y77-F81 HydrophobicContact CD2-CD1 4.26Å; Y77-F81 HydrophobicContact CD2-CD2 4.48Å; Y77-F81 HydrophobicContact CD2-CG 4.03Å
78G96.9Very high97.7Very high34 Ų3461 Ų6135%0.35133%0.33SS..BIsolated β-bridgetrans132-156.9-173.900000111.7S75S75-G78 PolarHBondContact N-O 3.26Å; S75-G78 PolarHBondContact O-N 3.09Å; S75-G78 VanDerWaalsContact O-O 3.13Å; S75-G78 PolarHBondContact OG-N 3.48Å; S75-G78 PolarHBondContact OG-O 2.76Å
79N94.8Very high97.8Very high132 Ų13266.2 Ų66.271%0.70634%0.344SS*.SBendtrans-68.7-37.6-178.4-70.4-15.5000112.5
80K96.5Very high97.8Very high126 Ų12661.8 Ų61.855%0.54832%0.32SS..  trans-142.5153.7-176-67.1177.3175.3-174.80111.4T104 N105K80-T104 HydrophobicContact CD-CG2 3.91Å; K80-N105 CarbonylContact C-O 3.37Å; K80-N105 WeakPolarHBondContact CA-O 3.16Å
81F98.5Very high97.9Very high20 Ų2066 Ų669%0.08833%0.333CS..BIsolated β-bridgetrans-138.7163.5169.171-79.5000111.7T30 N33 Y77 M97 N103 N105 G106T30-F81 HydrophobicContact CG2-CE2 4.35Å; T30-F81 HydrophobicContact CG2-CZ 4.25Å; N33-F81 HydrophobicContact CB-CE1 4.46Å; N33-F81 HydrophobicContact CB-CZ 4.4Å; Y77-F81 HydrophobicContact CD2-CB 4.08Å; Y77-F81 HydrophobicContact CD2-CD1 4.26Å; Y77-F81 HydrophobicContact CD2-CD2 4.48Å; Y77-F81 HydrophobicContact CD2-CG 4.03Å; F81-M97 HydrophobicContact CE1-CE 4.1Å; F81-M97 HydrophobicContact CZ-CE 4.06Å; F81-N103 CarbonylContact O-C 3.57Å; F81-N105 HydrophobicContact CD1-CB 3.69Å; F81-N105 WeakPolarHBondContact CD1-O 3.42Å; F81-N105 HydrophobicContact CD2-CB 4.14Å; F81-N105 HydrophobicContact CE1-CB 3.34Å; F81-N105 WeakPolarHBondContact CE1-O 3.22Å; F81-N105 HydrophobicContact CE2-CB 3.83Å; F81-N105 HydrophobicContact CG-CB 4.08Å; F81-N105 HydrophobicContact CZ-CB 3.42Å; F81-N105 VanDerWaalsContact CZ-CB 3.42Å; F81-N105 PolarHBondContact N-O 3.22Å; F81-N105 PolarHBondContact O-N 3.41Å; F81-N105 PolarHBondContact O-ND2 3.02Å; F81-G106 WeakPolarHBondContact CE1-O 3.49Å
82K98.3Very high97.9Very high128 Ų12862.8 Ų62.856%0.55732%0.317SS*.  trans-66.1159.1-173.865.2179.4-179.4178.60113.4E84 N103 N105K82-E84 PolarHBondContact O-N 2.85Å; K82-N103 WeakPolarHBondContact CA-OD1 3.36Å; K82-N103 WeakPolarHBondContact CB-OD1 3.21Å; K82-N105 PolarHBondContact O-ND2 3.29Å; K82-N105 VanDerWaalsContact O-ND2 3.09Å
83D98.6Very high98Very high24 Ų2464 Ų6413%0.12832%0.318CS..  trans-71.1122.3164.2-61.7-46.9000108.5F86 P102 N103 N105 V124D83-F86 HydrophobicContact CB-CE1 4.23Å; D83-F86 HydrophobicContact CB-CE2 4.18Å; D83-F86 HydrophobicContact CB-CZ 3.59Å; D83-P102 WeakPolarHBondContact OD2-CA 3.47Å; D83-N103 PolarHBondContact N-OD1 2.65Å; D83-N103 PolarHBondContact OD2-N 3.09Å; D83-N105 PolarHBondContact N-ND2 2.82Å; D83-N105 PolarHBondContact OD1-ND2 3.19Å; D83-V124 HydrophobicContact CB-CG2 3.89Å
84E98.2Very high98Very high45 Ų4563.4 Ų63.421%0.2131%0.311CS..  trans-80.1-49.5-171.4-170.6165.6-164.300112.3V27 P28 D29 T30 K82V27-E84 WeakPolarHBondContact CA-OE2 3.26Å; V27-E84 HydrophobicContact CB-CG 4.36Å; V27-E84 WeakPolarHBondContact CB-OE2 3.22Å; V27-E84 HydrophobicContact CG1-CB 4.13Å; V27-E84 HydrophobicContact CG1-CG 4.15Å; P28-E84 WeakPolarHBondContact CD-OE1 3.44Å; P28-E84 VanDerWaalsContact CG-OE1 3.29Å; P28-E84 WeakPolarHBondContact CG-OE1 3.11Å; P28-E84 VanDerWaalsContact N-OE1 3.08Å; D29-E84 PolarHBondContact N-OE1 3.29Å; D29-E84 PolarHBondContact N-OE2 3.31Å; T30-E84 WeakPolarHBondContact CB-OE2 3.47Å; T30-E84 PolarHBondContact N-OE2 3.45Å; T30-E84 PolarHBondContact OG1-OE2 2.8Å; K82-E84 PolarHBondContact O-N 2.85Å
85N98.1Very high98.1Very high34 Ų3459.9 Ų59.918%0.18230%0.296CS..  trans-166.2176.816462.370.8000110D26 V27 N87D26-N85 PolarHBondContact O-ND2 3.07Å; V27-N85 WeakPolarHBondContact CG1-ND2 3.32Å; N85-N87 WeakPolarHBondContact OD1-CB 3.39Å; N85-N87 VanDerWaalsContact OD1-CG 3.29Å; N85-N87 PolarHBondContact OD1-N 3.29Å; N85-N87 VanDerWaalsContact OD1-N 3.15Å; N85-N87 PolarHBondContact OD1-ND2 2.95Å
86F98.2Very high98.1Very high81 Ų8159.8 Ų59.836%0.35530%0.295SS..  trans-125.837.6177.5-56.2-70.2000111.7D83 H88 G121 V124D83-F86 HydrophobicContact CB-CE1 4.23Å; D83-F86 HydrophobicContact CB-CE2 4.18Å; D83-F86 HydrophobicContact CB-CZ 3.59Å; F86-H88 VanDerWaalsContact C-N 3.29Å; F86-H88 PolarHBondContact O-N 3Å; F86-G121 WeakPolarHBondContact CZ-O 3.49Å; F86-V124 HydrophobicContact CD1-CG2 4.37Å; F86-V124 HydrophobicContact CE1-CG2 3.94Å
87N98Very high98.1Very high115 Ų11558.3 Ų58.362%0.61529%0.288SS*.  trans-66.5-33.3-177.1-66.8-18.2000112.5D26 N85D26-N87 PolarHBondContact OD2-ND2 2.71Å; N85-N87 WeakPolarHBondContact OD1-CB 3.39Å; N85-N87 VanDerWaalsContact OD1-CG 3.29Å; N85-N87 PolarHBondContact OD1-N 3.29Å; N85-N87 VanDerWaalsContact OD1-N 3.15Å; N85-N87 PolarHBondContact OD1-ND2 2.95Å
88H98.3Very high98.1Very high60 Ų6054.8 Ų54.828%0.27828%0.276SS..SBendtrans-93.8140.6-179-63.7-79.9000111.2F24 D26 F86 V125F24-H88 HydrophobicContact CD2-CB 4.49Å; F24-H88 AromaticContact CD2-CD2 3.5Å; F24-H88 AromaticContact CD2-CE1 3.57Å; F24-H88 AromaticContact CD2-CG 3.67Å; F24-H88 AromaticContact CD2-ND1 3.73Å; F24-H88 AromaticContact CD2-NE2 3.43Å; F24-H88 WeakPolarHBondContact CD2-NE2 3.44Å; F24-H88 HydrophobicContact CE2-CB 4.22Å; F24-H88 AromaticContact CE2-CD2 4Å; F24-H88 AromaticContact CE2-CE1 3.79Å; F24-H88 AromaticContact CE2-CG 3.66Å; F24-H88 AromaticContact CE2-ND1 3.53Å; F24-H88 AromaticContact CG-NE2 3.93Å; D26-H88 VanDerWaalsContact CG-NE2 3.27Å; D26-H88 IonicContact OD1-CD2 2.73Å; D26-H88 IonicContact OD1-CE1 3.44Å; D26-H88 IonicContact OD1-NE2 3.64Å; D26-H88 PolarHBondContact OD1-NE2 2.85Å; D26-H88 IonicContact OD2-CD2 3.31Å; D26-H88 IonicContact OD2-NE2 2.73Å; D26-H88 PolarHBondContact OD2-NE2 2.91Å; F86-H88 VanDerWaalsContact C-N 3.29Å; F86-H88 PolarHBondContact O-N 3Å; H88-V125 HydrophobicContact CB-CB 3.73Å; H88-V125 HydrophobicContact CB-CG1 3.79Å
89K98.4Very high98.2Very high136 Ų13655 Ų5559%0.59127%0.269SS*.  trans-95.5160.3176.3-62.3-173.5-179.9-178.80111.6E91 D120K89-E91 PolarHBondContact O-N 2.89Å; K89-E91 VanDerWaalsContact O-N 3.11Å; K89-D120 WeakPolarHBondContact CA-OD1 3.41Å
90H98.7Very high98.2Very high5 Ų553 Ų532%0.02327%0.271CS..  trans-82.386.2178.8-65.281.3000111.7S96 F110 P115 C116 L119 D120 H123 V125H90-S96 PolarHBondContact NE2-OG 2.59Å; H90-F110 AromaticContact CD2-CE2 3.86Å; H90-F110 AromaticContact CD2-CZ 3.94Å; H90-F110 AromaticContact NE2-CZ 3.71Å; H90-P115 CarbonylContact O-C 3.55Å; H90-P115 WeakPolarHBondContact O-CA 3.44Å; H90-C116 HydrophobicContact CB-CB 3.9Å; H90-C116 WeakPolarHBondContact CB-O 3.45Å; H90-C116 PolarHBondContact O-N 3.19Å; H90-L119 PolarHBondContact CE1-O 2.89Å; H90-L119 VanDerWaalsContact CE1-O 3.24Å; H90-D120 IonicContact CE1-OD1 3.18Å; H90-D120 IonicContact CG-OD1 2.73Å; H90-D120 PolarHBondContact N-OD1 2.95Å; H90-D120 IonicContact ND1-OD1 3.93Å; H90-D120 PolarHBondContact ND1-OD1 2.8Å; H90-H123 PolarHBondContact CE1-O 3.14Å; H90-H123 VanDerWaalsContact CE1-O 3.32Å; H90-V125 VanDerWaalsContact CE1-CG2 3.5Å; H90-V125 WeakPolarHBondContact CE1-CG2 3.37Å; H90-V125 WeakPolarHBondContact NE2-CG2 3.4Å
91E98.4Very high98.2Very high115 Ų11548.2 Ų48.254%0.53726%0.257SS..  trans-79.7178.2168.1-62.1-63.4164.100111.1K89 S94 T112K89-E91 PolarHBondContact O-N 2.89Å; K89-E91 VanDerWaalsContact O-N 3.11Å; E91-S94 PolarHBondContact N-OG 3.41Å; E91-S94 VanDerWaalsContact N-OG 3.17Å; E91-S94 PolarHBondContact O-OG 3.44Å; E91-T112 PolarHBondContact O-OG1 2.97Å
92A98.3Very high98.2Very high39 Ų3952.2 Ų52.232%0.32229%0.285SS..THydrogen-bonded Turntrans-66.7138.3169.500000110.8S94A92-S94 PolarHBondContact O-N 2.95Å
93F98.7Very high98.1Very high40 Ų4050.3 Ų50.318%0.17528%0.281CS..THydrogen-bonded Turntrans6422.9-179.5-43.1-69.9000115.2T112 K128 V129 I133 V136F93-T112 WeakPolarHBondContact CA-O 3.4Å; F93-T112 PolarHBondContact N-O 3.2Å; F93-T112 PolarHBondContact N-OG1 3.32Å; F93-K128 WeakPolarHBondContact O-CA 3.27Å; F93-V129 HydrophobicContact CB-CB 4.04Å; F93-V129 HydrophobicContact CB-CG2 4.22Å; F93-V129 PolarHBondContact O-N 3.21Å; F93-I133 HydrophobicContact CD1-CG1 4.37Å; F93-I133 HydrophobicContact CD1-CG2 4.3Å; F93-I133 HydrophobicContact CD2-CD1 4.06Å; F93-I133 HydrophobicContact CD2-CG1 4.38Å; F93-I133 HydrophobicContact CE1-CG2 3.64Å; F93-I133 HydrophobicContact CE2-CD1 4.18Å; F93-I133 HydrophobicContact CE2-CG2 3.97Å; F93-I133 HydrophobicContact CG-CD1 4.42Å; F93-I133 HydrophobicContact CG-CG1 4.29Å; F93-I133 HydrophobicContact CZ-CG2 3.44Å; F93-I133 VanDerWaalsContact CZ-CG2 3.44Å; F93-V136 HydrophobicContact CD1-CG1 4.37Å
94S98.8Very high98.1Very high7 Ų750.4 Ų50.45%0.04928%0.283CS..EExtended strand (participates in β ladder)trans-68.6142.6165.8-67.70000110.6E91 A92 I111 T112E91-S94 PolarHBondContact N-OG 3.41Å; E91-S94 VanDerWaalsContact N-OG 3.17Å; E91-S94 PolarHBondContact O-OG 3.44Å; A92-S94 PolarHBondContact O-N 2.95Å; S94-I111 WeakPolarHBondContact O-CA 3.43Å; S94-T112 PolarHBondContact N-OG1 2.96Å; S94-T112 PolarHBondContact O-N 3.07Å; S94-T112 PolarHBondContact O-OG1 3.43Å
95L98.8Very high98.1Very high0 Ų048.3 Ų48.30%027%0.273CS..EExtended strand (participates in β ladder)trans-100.9121169.9-178.967.4000108.4F21 L23 F34 F109 I111 F126 G127F21-L95 HydrophobicContact CB-CD2 4.17Å; F21-L95 HydrophobicContact CD1-CB 4.42Å; F21-L95 HydrophobicContact CD1-CD1 4.31Å; F21-L95 HydrophobicContact CD1-CD2 3.85Å; F21-L95 HydrophobicContact CD1-CG 4.43Å; F21-L95 HydrophobicContact CE1-CD1 4.18Å; F21-L95 HydrophobicContact CE1-CD2 4.48Å; F21-L95 HydrophobicContact CG-CD2 4.04Å; L23-L95 HydrophobicContact CD2-CD2 4.05Å; F34-L95 HydrophobicContact CD1-CD2 4.37Å; F34-L95 HydrophobicContact CE1-CD2 3.9Å; F34-L95 HydrophobicContact CE2-CD1 4.26Å; F34-L95 HydrophobicContact CE2-CD2 4.14Å; F34-L95 HydrophobicContact CZ-CD1 4.27Å; F34-L95 HydrophobicContact CZ-CD2 3.77Å; L95-F109 HydrophobicContact CD1-CB 4.38Å; L95-F109 HydrophobicContact CD1-CD2 3.59Å; L95-F109 HydrophobicContact CD1-CE2 4.27Å; L95-F109 HydrophobicContact CD1-CG 4.24Å; L95-I111 HydrophobicContact CD1-CG1 4.06Å; L95-F126 HydrophobicContact CD1-CZ 4.07Å; L95-F126 HydrophobicContact CD2-CD2 4.05Å; L95-F126 HydrophobicContact CD2-CE2 3.29Å; L95-F126 HydrophobicContact CD2-CZ 3.59Å; L95-F126 HydrophobicContact CG-CD2 4.35Å; L95-F126 HydrophobicContact CG-CE1 3.95Å; L95-F126 HydrophobicContact CG-CE2 3.64Å; L95-F126 HydrophobicContact CG-CZ 3.42Å; L95-F126 VanDerWaalsContact CG-CZ 3.42Å; L95-F126 PolarHBondContact O-N 3.49Å; L95-G127 PolarHBondContact N-O 2.78Å; L95-G127 PolarHBondContact O-N 3.27Å
96S98.9Very high98.2Very high0 Ų047.1 Ų47.10%027%0.269CS..EExtended strand (participates in β ladder)trans-140.8151.2-170.7-172.80000112.3H90 F109 F110 H123 V124 F126H90-S96 PolarHBondContact NE2-OG 2.59Å; S96-F109 CarbonylContact O-C 3.53Å; S96-F109 VanDerWaalsContact O-CA 3.25Å; S96-F109 WeakPolarHBondContact O-CA 3.48Å; S96-F109 WeakPolarHBondContact O-CB 3.41Å; S96-F110 PolarHBondContact N-O 2.93Å; S96-F110 PolarHBondContact O-N 3.48Å; S96-F110 WeakPolarHBondContact OG-CZ 3.18Å; S96-H123 WeakPolarHBondContact OG-CB 3.19Å; S96-V124 WeakPolarHBondContact CA-O 3.49Å; S96-V124 PolarHBondContact OG-O 3.26Å; S96-F126 VanDerWaalsContact C-CE1 3.48Å
97M98.7Very high98.2Very high0 Ų043.3 Ų43.30%025%0.252CS..EExtended strand (participates in β ladder)trans-75.7128.8-178.4-71.3-56.2-62.800111.2T30 F81 N105 Q108 F110 H123 V124 F126T30-M97 HydrophobicContact CG2-CG 3.6Å; T30-M97 HydrophobicContact CG2-SD 4.04Å; F81-M97 HydrophobicContact CE1-CE 4.1Å; F81-M97 HydrophobicContact CZ-CE 4.06Å; M97-N105 WeakPolarHBondContact CB-OD1 3.48Å; M97-N105 HydrophobicContact CE-CB 4Å; M97-Q108 WeakPolarHBondContact CE-O 3.34Å; M97-F110 WeakPolarHBondContact O-CE1 3.48Å; M97-H123 WeakPolarHBondContact O-CB 3.45Å; M97-H123 PolarHBondContact O-ND1 2.95Å; M97-V124 HydrophobicContact CG-CB 4.45Å; M97-V124 PolarHBondContact N-O 2.95Å; M97-F126 HydrophobicContact CG-CD1 3.76Å; M97-F126 HydrophobicContact CG-CE1 3.74Å; M97-F126 HydrophobicContact SD-CD1 3.99Å; M97-F126 HydrophobicContact SD-CE1 3.43Å; M97-F126 WeakPolarHBondContact SD-CE1 3.44Å; M97-F126 HydrophobicContact SD-CZ 3.98Å
98A98.5Very high98.2Very high10 Ų1038.9 Ų38.98%0.08323%0.228CC..  trans-78144.2163.400000109.1Q108 F110A98-Q108 HydrophobicContact CB-CB 3.72Å; A98-Q108 PolarHBondContact N-O 2.91Å; A98-F110 HydrophobicContact CB-CD1 4.19Å
99N97.6Very high98.2Very high38 Ų3836 Ų3620%0.20322%0.215CC..  trans-148.3168.1179.268.137.6000110.7G101 K122 H123N99-G101 PolarHBondContact OD1-N 3.36Å; N99-K122 PolarHBondContact ND2-O 3.38Å; N99-H123 PolarHBondContact ND2-ND1 2.81Å; N99-H123 PolarHBondContact OD1-CE1 2.91Å; N99-H123 VanDerWaalsContact OD1-CE1 3.29Å
100A96.4Very high98.3Very high90 Ų9030 Ų3074%0.74419%0.189SC*.SBendtrans-109.137.3175.200000110.9T104A100-T104 WeakPolarHBondContact CA-OG1 3.16Å; A100-T104 PolarHBondContact N-OG1 3.39Å
101G96.1Very high98.3Very high25 Ų2529.8 Ų29.826%0.25819%0.187SC..SBendtrans110.3179-172.400000113.4N99 N103 T104N99-G101 PolarHBondContact OD1-N 3.36Å; G101-N103 PolarHBondContact O-N 3.17Å; G101-T104 PolarHBondContact N-OG1 2.84Å; G101-T104 PolarHBondContact O-N 2.96Å; G101-T104 PolarHBondContact O-OG1 3.48Å
102P97.5Very high98.3Very high105 Ų10524.3 Ų24.368%0.68216%0.162SC*.THydrogen-bonded Turntrans-54.8137.7-173-26.334.5000113.2D83 T104D83-P102 WeakPolarHBondContact OD2-CA 3.47Å; P102-T104 VanDerWaalsContact C-N 3.31Å; P102-T104 WeakPolarHBondContact O-CG2 3.36Å; P102-T104 PolarHBondContact O-N 2.91Å
103N97.7Very high98.3Very high88 Ų8822.6 Ų22.647%0.47115%0.148SC..THydrogen-bonded Turntrans5835.7176.5-55.4-61.5000114.7F81 K82 D83 G101F81-N103 CarbonylContact O-C 3.57Å; K82-N103 WeakPolarHBondContact CA-OD1 3.36Å; K82-N103 WeakPolarHBondContact CB-OD1 3.21Å; D83-N103 PolarHBondContact N-OD1 2.65Å; D83-N103 PolarHBondContact OD2-N 3.09Å; G101-N103 PolarHBondContact O-N 3.17Å
104T98.1Very high98.3Very high26 Ų2622.8 Ų22.816%0.1615%0.152CC..  trans-119.627.5179.266.10000114K80 A100 G101 P102 G106K80-T104 HydrophobicContact CD-CG2 3.91Å; A100-T104 WeakPolarHBondContact CA-OG1 3.16Å; A100-T104 PolarHBondContact N-OG1 3.39Å; G101-T104 PolarHBondContact N-OG1 2.84Å; G101-T104 PolarHBondContact O-N 2.96Å; G101-T104 PolarHBondContact O-OG1 3.48Å; P102-T104 VanDerWaalsContact C-N 3.31Å; P102-T104 WeakPolarHBondContact O-CG2 3.36Å; P102-T104 PolarHBondContact O-N 2.91Å; T104-G106 PolarHBondContact O-N 3.42Å
105N98.6Very high98.3Very high0 Ų026 Ų260%017%0.173CC..BIsolated β-bridgetrans-65.1133.7178.2-58.4-58.8000110.4K80 F81 K82 D83 M97K80-N105 CarbonylContact C-O 3.37Å; K80-N105 WeakPolarHBondContact CA-O 3.16Å; F81-N105 HydrophobicContact CD1-CB 3.69Å; F81-N105 WeakPolarHBondContact CD1-O 3.42Å; F81-N105 HydrophobicContact CD2-CB 4.14Å; F81-N105 HydrophobicContact CE1-CB 3.34Å; F81-N105 WeakPolarHBondContact CE1-O 3.22Å; F81-N105 HydrophobicContact CE2-CB 3.83Å; F81-N105 HydrophobicContact CG-CB 4.08Å; F81-N105 HydrophobicContact CZ-CB 3.42Å; F81-N105 VanDerWaalsContact CZ-CB 3.42Å; F81-N105 PolarHBondContact N-O 3.22Å; F81-N105 PolarHBondContact O-N 3.41Å; F81-N105 PolarHBondContact O-ND2 3.02Å; K82-N105 PolarHBondContact O-ND2 3.29Å; K82-N105 VanDerWaalsContact O-ND2 3.09Å; D83-N105 PolarHBondContact N-ND2 2.82Å; D83-N105 PolarHBondContact OD1-ND2 3.19Å; M97-N105 WeakPolarHBondContact CB-OD1 3.48Å; M97-N105 HydrophobicContact CE-CB 4Å
106G98.5Very high98.3Very high10 Ų1026 Ų2610%0.10317%0.173CC..  trans-125.8-110.6178.100000110.8N33 F81 T104N33-G106 PolarHBondContact ND2-O 2.76Å; F81-G106 WeakPolarHBondContact CE1-O 3.49Å; T104-G106 PolarHBondContact O-N 3.42Å
107S98.7Very high98.2Very high1 Ų130 Ų301%0.00720%0.2CC..SBendtrans-116.8-11.317156.10000113.9Y46 G63 F65 G73 K74Y46-S107 VanDerWaalsContact CE1-O 3.29Å; Y46-S107 WeakPolarHBondContact CE1-O 3.04Å; Y46-S107 PolarHBondContact OH-O 3.47Å; G63-S107 WeakPolarHBondContact O-CB 3.49Å; G63-S107 PolarHBondContact O-OG 3.09Å; F65-S107 VanDerWaalsContact CE1-OG 3.24Å; F65-S107 WeakPolarHBondContact CE1-OG 3.31Å; G73-S107 WeakPolarHBondContact CA-OG 3.2Å; K74-S107 PolarHBondContact N-OG 2.82Å; K74-S107 VanDerWaalsContact O-CB 3.31Å; K74-S107 WeakPolarHBondContact O-CB 3.33Å
108Q98.8Very high98.2Very high22 Ų2236.1 Ų36.110%0.10322%0.224CC..  trans-71.3139.4-179.3-66.6-172.549.300110.8G62 D64 G70 G72 M97 A98G62-Q108 VanDerWaalsContact O-CA 3.28Å; G62-Q108 WeakPolarHBondContact O-CA 3.47Å; D64-Q108 HydrophobicContact CB-CG 3.94Å; G70-Q108 PolarHBondContact O-NE2 2.89Å; G72-Q108 PolarHBondContact O-NE2 2.82Å; M97-Q108 WeakPolarHBondContact CE-O 3.34Å; A98-Q108 HydrophobicContact CB-CB 3.72Å; A98-Q108 PolarHBondContact N-O 2.91Å
109F98.9Very high98.2Very high0 Ų036.5 Ų36.50%022%0.224CC..EExtended strand (participates in β ladder)trans-141.6166.1-179.466.6-90.2000109.3F7 F34 Y46 F51 Q61 G62 L95 S96 I111 F126 I155F7-F109 HydrophobicContact CD2-CZ 4.32Å; F7-F109 HydrophobicContact CE2-CE1 4.04Å; F7-F109 AromaticContact CE2-CE2 3.81Å; F7-F109 HydrophobicContact CE2-CE2 3.81Å; F7-F109 AromaticContact CE2-CZ 3.33Å; F7-F109 HydrophobicContact CE2-CZ 3.33Å; F7-F109 HydrophobicContact CZ-CE1 4.1Å; F7-F109 AromaticContact CZ-CZ 3.86Å; F7-F109 HydrophobicContact CZ-CZ 3.86Å; F34-F109 HydrophobicContact CD2-CD1 4.35Å; F34-F109 HydrophobicContact CE2-CB 4.34Å; F34-F109 AromaticContact CE2-CD1 3.67Å; F34-F109 HydrophobicContact CE2-CD1 3.67Å; F34-F109 HydrophobicContact CE2-CD2 4.22Å; F34-F109 AromaticContact CE2-CE1 4Å; F34-F109 HydrophobicContact CE2-CE1 4Å; F34-F109 AromaticContact CE2-CG 3.81Å; F34-F109 HydrophobicContact CE2-CG 3.81Å; F34-F109 HydrophobicContact CE2-CZ 4.43Å; Y46-F109 HydrophobicContact CD1-CE1 4.08Å; Y46-F109 AromaticContact CE1-CD1 4Å; Y46-F109 HydrophobicContact CE1-CD1 4Å; Y46-F109 AromaticContact CE1-CE1 3.85Å; Y46-F109 HydrophobicContact CE1-CE1 3.85Å; F51-F109 AromaticContact CE1-CE2 3.7Å; F51-F109 HydrophobicContact CE1-CE2 3.7Å; F51-F109 HydrophobicContact CE1-CZ 4.02Å; F51-F109 AromaticContact CZ-CE2 3.78Å; F51-F109 HydrophobicContact CZ-CE2 3.78Å; F51-F109 AromaticContact CZ-CZ 3.8Å; F51-F109 HydrophobicContact CZ-CZ 3.8Å; Q61-F109 WeakPolarHBondContact CA-O 3.44Å; G62-F109 PolarHBondContact N-O 3.24Å; G62-F109 PolarHBondContact O-N 2.92Å; G62-F109 VanDerWaalsContact O-N 3.09Å; L95-F109 HydrophobicContact CD1-CB 4.38Å; L95-F109 HydrophobicContact CD1-CD2 3.59Å; L95-F109 HydrophobicContact CD1-CE2 4.27Å; L95-F109 HydrophobicContact CD1-CG 4.24Å; S96-F109 CarbonylContact O-C 3.53Å; S96-F109 VanDerWaalsContact O-CA 3.25Å; S96-F109 WeakPolarHBondContact O-CA 3.48Å; S96-F109 WeakPolarHBondContact O-CB 3.41Å; F109-I111 HydrophobicContact CE2-CG1 4.43Å; F109-F126 HydrophobicContact CB-CE1 4.44Å; F109-F126 HydrophobicContact CB-CZ 4.3Å; F109-I155 HydrophobicContact CZ-CD1 4.22Å
110F98.9Very high98.2Very high9 Ų936.9 Ų36.94%0.03923%0.226CC..EExtended strand (participates in β ladder)trans-137.4152.7168.260.5-89.1000111.8M59 C60 Q61 H90 S96 M97 A98 T112 L119 H123M59-F110 HydrophobicContact CB-CB 4.23Å; M59-F110 HydrophobicContact CB-CD2 4.07Å; M59-F110 HydrophobicContact CG-CB 4.31Å; M59-F110 HydrophobicContact CG-CD2 4.38Å; M59-F110 HydrophobicContact SD-CB 3.97Å; C60-F110 CarbonylContact O-C 3.39Å; C60-F110 VanDerWaalsContact O-CA 3.24Å; C60-F110 WeakPolarHBondContact O-CA 3.37Å; Q61-F110 HydrophobicContact CB-CB 4.07Å; H90-F110 AromaticContact CD2-CE2 3.86Å; H90-F110 AromaticContact CD2-CZ 3.94Å; H90-F110 AromaticContact NE2-CZ 3.71Å; S96-F110 PolarHBondContact N-O 2.93Å; S96-F110 PolarHBondContact O-N 3.48Å; S96-F110 WeakPolarHBondContact OG-CZ 3.18Å; M97-F110 WeakPolarHBondContact O-CE1 3.48Å; A98-F110 HydrophobicContact CB-CD1 4.19Å; F110-T112 HydrophobicContact CD2-CG2 3.91Å; F110-T112 HydrophobicContact CE2-CG2 3.68Å; F110-L119 HydrophobicContact CE2-CD1 3.69Å; F110-L119 HydrophobicContact CZ-CD1 3.62Å; F110-H123 HydrophobicContact CE1-CB 4.18Å; F110-H123 AromaticContact CE1-ND1 3.88Å; F110-H123 HydrophobicContact CZ-CB 4.03Å
111I98.9Very high98.3Very high0 Ų034.7 Ų34.70%021%0.212CC..EExtended strand (participates in β ladder)trans-105.9118.1170-53.4167.7000106.7I19 F21 F51 M59 C60 S94 L95 F109 V129 V136I19-I111 HydrophobicContact CD1-CD1 4.32Å; F21-I111 HydrophobicContact CE1-CD1 3.66Å; F21-I111 HydrophobicContact CE1-CG1 4.05Å; F21-I111 HydrophobicContact CZ-CD1 3.83Å; F51-I111 HydrophobicContact CE1-CD1 4.21Å; F51-I111 HydrophobicContact CZ-CD1 4.29Å; M59-I111 CarbonylContact C-O 3.57Å; M59-I111 WeakPolarHBondContact CA-O 3.32Å; M59-I111 WeakPolarHBondContact CB-O 3.45Å; C60-I111 PolarHBondContact N-O 2.98Å; C60-I111 PolarHBondContact O-N 2.87Å; S94-I111 WeakPolarHBondContact O-CA 3.43Å; L95-I111 HydrophobicContact CD1-CG1 4.06Å; F109-I111 HydrophobicContact CE2-CG1 4.43Å; I111-V129 HydrophobicContact CG2-CG2 3.72Å; I111-V136 HydrophobicContact CD1-CG2 4.26Å; I111-V136 HydrophobicContact CG2-CG1 3.96Å; I111-V136 HydrophobicContact CG2-CG2 4.3Å
112T98.8Very high98.4Very high0 Ų039.4 Ų39.40%023%0.226CC..EExtended strand (participates in β ladder)trans-70.2143.8175.456.30000110.4E91 F93 S94 F110 V114 C116E91-T112 PolarHBondContact O-OG1 2.97Å; F93-T112 WeakPolarHBondContact CA-O 3.4Å; F93-T112 PolarHBondContact N-O 3.2Å; F93-T112 PolarHBondContact N-OG1 3.32Å; S94-T112 PolarHBondContact N-OG1 2.96Å; S94-T112 PolarHBondContact O-N 3.07Å; S94-T112 PolarHBondContact O-OG1 3.43Å; F110-T112 HydrophobicContact CD2-CG2 3.91Å; F110-T112 HydrophobicContact CE2-CG2 3.68Å; T112-V114 WeakPolarHBondContact CB-O 3.47Å; T112-C116 HydrophobicContact CG2-CB 4.21Å
113T98.6Very high98.4Very high4 Ų435.9 Ų35.93%0.02520%0.2CC..SBendtrans-109.1-8.917660.60000113.3F58 V136 K137 E140F58-T113 PolarHBondContact N-OG1 2.99Å; F58-T113 PolarHBondContact O-N 3.32Å; F58-T113 PolarHBondContact O-OG1 3.26Å; T113-V136 HydrophobicContact CG2-CG1 4.07Å; T113-K137 PolarHBondContact O-NZ 3.24Å; T113-E140 VanDerWaalsContact CB-CD 3.42Å; T113-E140 WeakPolarHBondContact CB-OE1 3.45Å; T113-E140 WeakPolarHBondContact CB-OE2 3.35Å; T113-E140 HydrophobicContact CG2-CB 4.16Å; T113-E140 HydrophobicContact CG2-CG 4.06Å; T113-E140 PolarHBondContact OG1-OE1 3.32Å
114V98.6Very high98.5Very high44 Ų4431.7 Ų31.727%0.26718%0.178SC..SBendtrans-143.3164.6173.8-600000109G57 T112 C116G57-V114 WeakPolarHBondContact O-CG2 3.15Å; T112-V114 WeakPolarHBondContact CB-O 3.47Å; V114-C116 PolarHBondContact O-N 3Å; V114-C116 PolarHBondContact O-SG 3.42Å
115P98.6Very high98.5Very high75 Ų7530.6 Ų30.649%0.48717%0.171SC..  trans-59.8133.8169.4-22.935.1000111.7H90H90-P115 CarbonylContact O-C 3.55Å; H90-P115 WeakPolarHBondContact O-CA 3.44Å
116C98.1Very high98.5Very high0 Ų030.6 Ų30.60%017%0.171CC..  trans-127.453.9-172.9-62.30000112.3H90 T112 V114 W118 L119H90-C116 HydrophobicContact CB-CB 3.9Å; H90-C116 WeakPolarHBondContact CB-O 3.45Å; H90-C116 PolarHBondContact O-N 3.19Å; T112-C116 HydrophobicContact CG2-CB 4.21Å; V114-C116 PolarHBondContact O-N 3Å; V114-C116 PolarHBondContact O-SG 3.42Å; C116-W118 HydrophobicContact CB-CD2 4.48Å; C116-W118 HydrophobicContact CB-CH2 3.96Å; C116-W118 HydrophobicContact CB-CZ2 3.83Å; C116-W118 HydrophobicContact CB-CZ3 4.34Å; C116-W118 PolarHBondContact O-N 2.6Å; C116-L119 HydrophobicContact CB-CD1 3.87Å; C116-L119 HydrophobicContact CB-CG 4.15Å; C116-L119 WeakPolarHBondContact O-CB 3.47Å; C116-L119 PolarHBondContact O-N 2.94Å
117S98Very high98.5Very high83 Ų8330.1 Ų30.158%0.5817%0.166SC*.G310 helixtrans-57.8-20.6-172.258.70000115.4L119 D120S117-L119 PolarHBondContact O-N 3.17Å; S117-D120 WeakPolarHBondContact O-CB 3.29Å; S117-D120 PolarHBondContact O-N 3Å; S117-D120 VanDerWaalsContact O-N 3.15Å
118W98Very high98.5Very high129 Ų12934.1 Ų34.149%0.48918%0.183SC..G310 helixtrans-68.5-12.9174.761.889.4000114.1F58 C116 K122F58-W118 HydrophobicContact CD2-CH2 4.48Å; F58-W118 AromaticContact CD2-CZ2 3.65Å; F58-W118 HydrophobicContact CD2-CZ2 3.65Å; F58-W118 AromaticContact CE2-CZ2 3.55Å; F58-W118 HydrophobicContact CE2-CZ2 3.55Å; F58-W118 AromaticContact CE2-NE1 3.86Å; F58-W118 HydrophobicContact CZ-CZ2 4.44Å; C116-W118 HydrophobicContact CB-CD2 4.48Å; C116-W118 HydrophobicContact CB-CH2 3.96Å; C116-W118 HydrophobicContact CB-CZ2 3.83Å; C116-W118 HydrophobicContact CB-CZ3 4.34Å; C116-W118 PolarHBondContact O-N 2.6Å; W118-K122 PolarHBondContact O-NZ 3.43Å
119L98.2Very high98.5Very high17 Ų1733.6 Ų33.69%0.08918%0.182CC..G310 helixtrans-92.2-11.1174.5-57.4-176000113F58 H90 F110 C116 S117 G121 K122 H123F58-L119 HydrophobicContact CE2-CD1 3.96Å; F58-L119 HydrophobicContact CZ-CD1 4.33Å; H90-L119 PolarHBondContact CE1-O 2.89Å; H90-L119 VanDerWaalsContact CE1-O 3.24Å; F110-L119 HydrophobicContact CE2-CD1 3.69Å; F110-L119 HydrophobicContact CZ-CD1 3.62Å; C116-L119 HydrophobicContact CB-CD1 3.87Å; C116-L119 HydrophobicContact CB-CG 4.15Å; C116-L119 WeakPolarHBondContact O-CB 3.47Å; C116-L119 PolarHBondContact O-N 2.94Å; S117-L119 PolarHBondContact O-N 3.17Å; L119-G121 PolarHBondContact O-N 3.11Å; L119-K122 WeakPolarHBondContact O-CB 3.38Å; L119-K122 PolarHBondContact O-N 3.48Å; L119-K122 VanDerWaalsContact O-N 3.08Å; L119-H123 PolarHBondContact O-N 3.44Å
120D98.1Very high98.5Very high46 Ų4636.5 Ų36.525%0.24620%0.199CC..THydrogen-bonded Turntrans-59.4137178.7-66.8-12.6000110.6K89 H90 S117 K122K89-D120 WeakPolarHBondContact CA-OD1 3.41Å; H90-D120 IonicContact CE1-OD1 3.18Å; H90-D120 IonicContact CG-OD1 2.73Å; H90-D120 PolarHBondContact N-OD1 2.95Å; H90-D120 IonicContact ND1-OD1 3.93Å; H90-D120 PolarHBondContact ND1-OD1 2.8Å; S117-D120 WeakPolarHBondContact O-CB 3.29Å; S117-D120 PolarHBondContact O-N 3Å; S117-D120 VanDerWaalsContact O-N 3.15Å; D120-K122 PolarHBondContact O-N 3.04Å
121G97.7Very high98.4Very high44 Ų4439 Ų3945%0.45422%0.218SC..THydrogen-bonded Turntrans742.8-176.400000115.4F86 L119F86-G121 WeakPolarHBondContact CZ-O 3.49Å; L119-G121 PolarHBondContact O-N 3.11Å
122K98.2Very high98.4Very high124 Ų12439.2 Ų39.254%0.53922%0.221SC..THydrogen-bonded Turntrans-121.1-28.7-179.4-60.2173.6-171.7159.50113.6N99 W118 L119 D120N99-K122 PolarHBondContact ND2-O 3.38Å; W118-K122 PolarHBondContact O-NZ 3.43Å; L119-K122 WeakPolarHBondContact O-CB 3.38Å; L119-K122 PolarHBondContact O-N 3.48Å; L119-K122 VanDerWaalsContact O-N 3.08Å; D120-K122 PolarHBondContact O-N 3.04Å
123H98.7Very high98.4Very high31 Ų3142.7 Ų42.714%0.14424%0.238CC..SBendtrans-127.6131.4-179.8-64.8-86.4000109.3H90 S96 M97 N99 F110 L119 V125H90-H123 PolarHBondContact CE1-O 3.14Å; H90-H123 VanDerWaalsContact CE1-O 3.32Å; S96-H123 WeakPolarHBondContact OG-CB 3.19Å; M97-H123 WeakPolarHBondContact O-CB 3.45Å; M97-H123 PolarHBondContact O-ND1 2.95Å; N99-H123 PolarHBondContact ND2-ND1 2.81Å; N99-H123 PolarHBondContact OD1-CE1 2.91Å; N99-H123 VanDerWaalsContact OD1-CE1 3.29Å; F110-H123 HydrophobicContact CE1-CB 4.18Å; F110-H123 AromaticContact CE1-ND1 3.88Å; F110-H123 HydrophobicContact CZ-CB 4.03Å; L119-H123 PolarHBondContact O-N 3.44Å; H123-V125 PolarHBondContact O-N 3.37Å
124V98.7Very high98.4Very high0 Ų046.9 Ų46.90%026%0.261CS..  trans-74.7111.7179.9-179.40000108.6V27 T30 D83 F86 S96 M97V27-V124 HydrophobicContact CG1-CG1 3.98Å; T30-V124 HydrophobicContact CG2-CG1 4.12Å; D83-V124 HydrophobicContact CB-CG2 3.89Å; F86-V124 HydrophobicContact CD1-CG2 4.37Å; F86-V124 HydrophobicContact CE1-CG2 3.94Å; S96-V124 WeakPolarHBondContact CA-O 3.49Å; S96-V124 PolarHBondContact OG-O 3.26Å; M97-V124 HydrophobicContact CG-CB 4.45Å; M97-V124 PolarHBondContact N-O 2.95Å
125V98.8Very high98.4Very high3 Ų345 Ų452%0.01825%0.249CC..EExtended strand (participates in β ladder)trans-78.5125.9168.4177.60000108.2F24 H88 H90 H123F24-V125 HydrophobicContact CE2-CG1 3.97Å; H88-V125 HydrophobicContact CB-CB 3.73Å; H88-V125 HydrophobicContact CB-CG1 3.79Å; H90-V125 VanDerWaalsContact CE1-CG2 3.5Å; H90-V125 WeakPolarHBondContact CE1-CG2 3.37Å; H90-V125 WeakPolarHBondContact NE2-CG2 3.4Å; H123-V125 PolarHBondContact O-N 3.37Å
126F98.7Very high98.5Very high0 Ų041.4 Ų41.40%023%0.226CC..EExtended strand (participates in β ladder)trans-131.85.1-171.868.6-89.9000114.4L23 F24 V27 T30 T31 F34 L95 S96 M97 F109L23-F126 HydrophobicContact CD2-CD2 4.32Å; L23-F126 HydrophobicContact CD2-CE2 4.32Å; F24-F126 PolarHBondContact N-O 3.29Å; V27-F126 HydrophobicContact CG2-CB 3.7Å; T30-F126 HydrophobicContact CG2-CB 3.59Å; T30-F126 HydrophobicContact CG2-CD1 3.79Å; T30-F126 HydrophobicContact CG2-CD2 4.36Å; T30-F126 HydrophobicContact CG2-CG 3.67Å; T31-F126 HydrophobicContact CG2-CB 4.15Å; T31-F126 HydrophobicContact CG2-CD2 4.23Å; T31-F126 WeakPolarHBondContact CG2-O 3.19Å; F34-F126 HydrophobicContact CB-CD2 4.33Å; F34-F126 HydrophobicContact CB-CE2 3.56Å; F34-F126 HydrophobicContact CB-CZ 4.14Å; F34-F126 AromaticContact CD1-CE2 3.99Å; F34-F126 HydrophobicContact CD1-CE2 3.99Å; F34-F126 AromaticContact CD2-CE2 3.55Å; F34-F126 HydrophobicContact CD2-CE2 3.55Å; F34-F126 AromaticContact CD2-CZ 3.44Å; F34-F126 HydrophobicContact CD2-CZ 3.44Å; F34-F126 VanDerWaalsContact CD2-CZ 3.44Å; F34-F126 HydrophobicContact CE2-CE2 4.18Å; F34-F126 AromaticContact CE2-CZ 3.94Å; F34-F126 HydrophobicContact CE2-CZ 3.94Å; F34-F126 AromaticContact CG-CE2 3.43Å; F34-F126 HydrophobicContact CG-CE2 3.43Å; F34-F126 VanDerWaalsContact CG-CE2 3.43Å; F34-F126 AromaticContact CG-CZ 3.86Å; F34-F126 HydrophobicContact CG-CZ 3.86Å; L95-F126 HydrophobicContact CD1-CZ 4.07Å; L95-F126 HydrophobicContact CD2-CD2 4.05Å; L95-F126 HydrophobicContact CD2-CE2 3.29Å; L95-F126 HydrophobicContact CD2-CZ 3.59Å; L95-F126 HydrophobicContact CG-CD2 4.35Å; L95-F126 HydrophobicContact CG-CE1 3.95Å; L95-F126 HydrophobicContact CG-CE2 3.64Å; L95-F126 HydrophobicContact CG-CZ 3.42Å; L95-F126 VanDerWaalsContact CG-CZ 3.42Å; L95-F126 PolarHBondContact O-N 3.49Å; S96-F126 VanDerWaalsContact C-CE1 3.48Å; M97-F126 HydrophobicContact CG-CD1 3.76Å; M97-F126 HydrophobicContact CG-CE1 3.74Å; M97-F126 HydrophobicContact SD-CD1 3.99Å; M97-F126 HydrophobicContact SD-CE1 3.43Å; M97-F126 WeakPolarHBondContact SD-CE1 3.44Å; M97-F126 HydrophobicContact SD-CZ 3.98Å; F109-F126 HydrophobicContact CB-CE1 4.44Å; F109-F126 HydrophobicContact CB-CZ 4.3Å
127G98.6Very high98.5Very high0 Ų045.1 Ų45.10%024%0.242CC..EExtended strand (participates in β ladder)trans-178.3-169.817500000112.6E22 L95E22-G127 CarbonylContact O-C 3.49Å; E22-G127 WeakPolarHBondContact O-CA 3.48Å; L95-G127 PolarHBondContact N-O 2.78Å; L95-G127 PolarHBondContact O-N 3.27Å
128K98.6Very high98.5Very high85 Ų8545.6 Ų45.637%0.3723%0.234SC..EExtended strand (participates in β ladder)trans-152.4156.6176.164.6-176178.8-173.40111.3F21 E22 F24 F93 V130F21-K128 CarbonylContact C-O 3.43Å; F21-K128 VanDerWaalsContact CA-O 3.27Å; F21-K128 WeakPolarHBondContact CA-O 3.38Å; E22-K128 HydrophobicContact CB-CG 4.34Å; E22-K128 PolarHBondContact N-O 2.98Å; E22-K128 PolarHBondContact O-N 2.95Å; E22-K128 WeakPolarHBondContact OE2-CE 3.32Å; E22-K128 IonicContact OE2-NZ 3.6Å; E22-K128 PolarHBondContact OE2-NZ 2.86Å; F24-K128 HydrophobicContact CE1-CD 4.18Å; F24-K128 HydrophobicContact CE1-CG 4.1Å; F24-K128 HydrophobicContact CZ-CB 4.28Å; F24-K128 HydrophobicContact CZ-CD 4.28Å; F24-K128 HydrophobicContact CZ-CG 4.24Å; F93-K128 WeakPolarHBondContact O-CA 3.27Å; K128-V130 HydrophobicContact CG-CG1 4.11Å
129V98.7Very high98.5Very high11 Ų1139.5 Ų39.57%0.06721%0.21CC..EExtended strand (participates in β ladder)trans-71.9127.4169.6-177.30000109.3I19 F21 F93 I111 S131 I133 V136I19-V129 HydrophobicContact CG2-CG1 3.77Å; I19-V129 HydrophobicContact CG2-CG2 4.06Å; F21-V129 HydrophobicContact CD1-CG2 4.01Å; F21-V129 HydrophobicContact CE1-CG2 3.84Å; F93-V129 HydrophobicContact CB-CB 4.04Å; F93-V129 HydrophobicContact CB-CG2 4.22Å; F93-V129 PolarHBondContact O-N 3.21Å; I111-V129 HydrophobicContact CG2-CG2 3.72Å; V129-S131 WeakPolarHBondContact CG1-O 3.21Å; V129-I133 HydrophobicContact CG1-CG1 3.97Å; V129-V136 HydrophobicContact CG2-CG2 4.25Å
130V98.2Very high98.6Very high61 Ų6139.6 Ų39.637%0.3721%0.211SC..EExtended strand (participates in β ladder)trans-113.8-14.3175.7-65.20000113.2I20 E22 K128I20-V130 HydrophobicContact CB-CG2 4.11Å; I20-V130 HydrophobicContact CG2-CG2 3.75Å; I20-V130 WeakPolarHBondContact O-CG2 3.27Å; I20-V130 PolarHBondContact O-N 2.91Å; E22-V130 HydrophobicContact CB-CG1 3.57Å; E22-V130 HydrophobicContact CB-CG2 4.41Å; K128-V130 HydrophobicContact CG-CG1 4.11Å
131S98.5Very high98.6Very high61 Ų6141.9 Ų41.943%0.42723%0.23SC..EExtended strand (participates in β ladder)trans-152.3152.1170.2-172.60000110.1I19 I20 V129I19-S131 WeakPolarHBondContact CA-O 3.25Å; I20-S131 PolarHBondContact N-O 2.61Å; I20-S131 PolarHBondContact O-N 3.26Å; V129-S131 WeakPolarHBondContact CG1-O 3.21Å
132G98.6Very high98.6Very high6 Ų641 Ų416%0.06222%0.215CC..  trans84.627.9-178.800000114.7R18 D134 V135 V136R18-G132 WeakPolarHBondContact O-CA 3.46Å; G132-D134 PolarHBondContact O-N 3.36Å; G132-V135 WeakPolarHBondContact O-CB 3.49Å; G132-V135 PolarHBondContact O-N 3.39Å; G132-V135 VanDerWaalsContact O-N 3.09Å; G132-V136 PolarHBondContact O-N 2.84Å; G132-V136 VanDerWaalsContact O-N 3.11Å
133I98.7Very high98.6Very high72 Ų7235.9 Ų35.937%0.36920%0.197SC..Hα-helixtrans-58.2-37.5173.7-72.3174.3000111.1F93 V129 V135 V136 K137F93-I133 HydrophobicContact CD1-CG1 4.37Å; F93-I133 HydrophobicContact CD1-CG2 4.3Å; F93-I133 HydrophobicContact CD2-CD1 4.06Å; F93-I133 HydrophobicContact CD2-CG1 4.38Å; F93-I133 HydrophobicContact CE1-CG2 3.64Å; F93-I133 HydrophobicContact CE2-CD1 4.18Å; F93-I133 HydrophobicContact CE2-CG2 3.97Å; F93-I133 HydrophobicContact CG-CD1 4.42Å; F93-I133 HydrophobicContact CG-CG1 4.29Å; F93-I133 HydrophobicContact CZ-CG2 3.44Å; F93-I133 VanDerWaalsContact CZ-CG2 3.44Å; V129-I133 HydrophobicContact CG1-CG1 3.97Å; I133-V135 VanDerWaalsContact C-N 3.3Å; I133-V135 PolarHBondContact O-N 2.93Å; I133-V136 PolarHBondContact O-N 2.89Å; I133-K137 HydrophobicContact CG2-CG 4.38Å; I133-K137 WeakPolarHBondContact O-CG 3.44Å; I133-K137 PolarHBondContact O-N 3.36Å
134D98.7Very high98.6Very high93 Ų9336.1 Ų36.150%0.49720%0.202SC..Hα-helixtrans-62.4-36.6175.266-57.7000112G132 K137 K138G132-D134 PolarHBondContact O-N 3.36Å; D134-K137 PolarHBondContact O-N 2.96Å; D134-K138 WeakPolarHBondContact O-CG 3.37Å; D134-K138 PolarHBondContact O-N 2.95Å; D134-K138 IonicContact OD2-NZ 3.41Å
135V98.8Very high98.6Very high3 Ų342.8 Ų42.82%0.01824%0.243CC..Hα-helixtrans-64.4-45.9173.7-175.50000110.4I9 L16 I19 G132 I133 K137 K138 M139I9-V135 HydrophobicContact CB-CG1 3.94Å; I9-V135 HydrophobicContact CG1-CG1 4.03Å; I9-V135 HydrophobicContact CG2-CG1 4.46Å; L16-V135 HydrophobicContact CB-CG1 3.91Å; I19-V135 HydrophobicContact CD1-CB 4.49Å; I19-V135 HydrophobicContact CD1-CG1 4.11Å; I19-V135 HydrophobicContact CG1-CB 3.9Å; I19-V135 HydrophobicContact CG1-CG1 3.83Å; G132-V135 WeakPolarHBondContact O-CB 3.49Å; G132-V135 PolarHBondContact O-N 3.39Å; G132-V135 VanDerWaalsContact O-N 3.09Å; I133-V135 VanDerWaalsContact C-N 3.3Å; I133-V135 PolarHBondContact O-N 2.93Å; V135-K137 VanDerWaalsContact C-N 3.31Å; V135-K137 PolarHBondContact O-N 2.82Å; V135-K138 PolarHBondContact O-N 2.9Å; V135-M139 HydrophobicContact CG1-SD 4.38Å; V135-M139 WeakPolarHBondContact O-CG 3.37Å; V135-M139 PolarHBondContact O-N 3.32Å
136V98.8Very high98.5Very high0 Ų047 Ų470%027%0.272CS..Hα-helixtrans-60.2-41.9175.3178.40000110.9I19 F93 I111 T113 V129 G132 I133 M139 E140I19-V136 HydrophobicContact CD1-CG2 3.68Å; I19-V136 HydrophobicContact CG1-CG2 4.11Å; I19-V136 HydrophobicContact CG2-CG2 4.27Å; F93-V136 HydrophobicContact CD1-CG1 4.37Å; I111-V136 HydrophobicContact CD1-CG2 4.26Å; I111-V136 HydrophobicContact CG2-CG1 3.96Å; I111-V136 HydrophobicContact CG2-CG2 4.3Å; T113-V136 HydrophobicContact CG2-CG1 4.07Å; V129-V136 HydrophobicContact CG2-CG2 4.25Å; G132-V136 PolarHBondContact O-N 2.84Å; G132-V136 VanDerWaalsContact O-N 3.11Å; I133-V136 PolarHBondContact O-N 2.89Å; V136-M139 WeakPolarHBondContact O-CB 3.45Å; V136-M139 PolarHBondContact O-N 2.8Å; V136-E140 WeakPolarHBondContact O-CB 3.39Å; V136-E140 PolarHBondContact O-N 2.94Å
137K98.7Very high98.5Very high79 Ų7947 Ų4734%0.34327%0.273SS..Hα-helixtrans-67.1-36.1177.1-71.3-66.2177.3-171.20113.1T113 I133 D134 V135 E140 S141T113-K137 PolarHBondContact O-NZ 3.24Å; I133-K137 HydrophobicContact CG2-CG 4.38Å; I133-K137 WeakPolarHBondContact O-CG 3.44Å; I133-K137 PolarHBondContact O-N 3.36Å; D134-K137 PolarHBondContact O-N 2.96Å; V135-K137 VanDerWaalsContact C-N 3.31Å; V135-K137 PolarHBondContact O-N 2.82Å; K137-E140 WeakPolarHBondContact CD-OE2 3.2Å; K137-E140 IonicContact NZ-OE2 3.37Å; K137-E140 PolarHBondContact NZ-OE2 3.28Å; K137-E140 WeakPolarHBondContact O-CB 3.5Å; K137-E140 PolarHBondContact O-N 3.25Å; K137-S141 PolarHBondContact O-N 3.08Å
138K98.6Very high98.5Very high93 Ų9354.6 Ų54.640%0.40431%0.306SS..Hα-helixtrans-65.7-38.4170.8-73.1171.7-174.9169.10112L16 D134 V135 S141 L142L16-K138 HydrophobicContact CD1-CB 4.23Å; L16-K138 HydrophobicContact CD2-CD 4.5Å; D134-K138 WeakPolarHBondContact O-CG 3.37Å; D134-K138 PolarHBondContact O-N 2.95Å; D134-K138 IonicContact OD2-NZ 3.41Å; V135-K138 PolarHBondContact O-N 2.9Å; K138-S141 PolarHBondContact O-OG 3.24Å; K138-L142 WeakPolarHBondContact O-CG 3.32Å
139M98.7Very high98.4Very high0 Ų051.6 Ų51.60%030%0.295CS..Hα-helixtrans-64.5-44.8173.1-66.5164.455.900111I9 L16 I19 F51 I54 C60 V135 V136 S141 L142 I153I9-M139 HydrophobicContact CB-SD 4.46Å; I9-M139 HydrophobicContact CD1-SD 4.45Å; I9-M139 HydrophobicContact CG1-SD 4.03Å; I9-M139 HydrophobicContact CG2-CG 4.01Å; I9-M139 HydrophobicContact CG2-SD 3.84Å; L16-M139 HydrophobicContact CD1-CG 3.85Å; I19-M139 HydrophobicContact CD1-SD 3.79Å; F51-M139 HydrophobicContact CB-CE 4.31Å; F51-M139 HydrophobicContact CD1-CE 3.52Å; F51-M139 HydrophobicContact CD2-CE 3.5Å; F51-M139 HydrophobicContact CE1-CE 3.55Å; F51-M139 HydrophobicContact CE2-CE 3.54Å; F51-M139 HydrophobicContact CG-CE 3.49Å; F51-M139 VanDerWaalsContact CG-CE 3.49Å; F51-M139 HydrophobicContact CZ-CE 3.56Å; I54-M139 HydrophobicContact CD1-CB 4.34Å; C60-M139 HydrophobicContact CB-CE 4.16Å; V135-M139 HydrophobicContact CG1-SD 4.38Å; V135-M139 WeakPolarHBondContact O-CG 3.37Å; V135-M139 PolarHBondContact O-N 3.32Å; V136-M139 WeakPolarHBondContact O-CB 3.45Å; V136-M139 PolarHBondContact O-N 2.8Å; M139-S141 VanDerWaalsContact C-N 3.32Å; M139-S141 PolarHBondContact O-N 2.99Å; M139-L142 WeakPolarHBondContact O-CB 3.34Å; M139-L142 PolarHBondContact O-N 3.47Å; M139-L142 VanDerWaalsContact O-N 3.1Å; M139-I153 HydrophobicContact CB-CD1 3.87Å; M139-I153 HydrophobicContact CE-CG2 4.14Å; M139-I153 HydrophobicContact CG-CD1 3.97Å; M139-I153 HydrophobicContact CG-CG2 4.04Å; M139-I153 HydrophobicContact SD-CG2 4.48Å
140E98.7Very high98.4Very high20 Ų2055.4 Ų55.49%0.09332%0.323CS..Hα-helixtrans-56.2-44.8177.8-176178.5-151.300111.7P56 G57 T113 V136 K137 L142 G143P56-E140 HydrophobicContact CB-CG 4.28Å; G57-E140 PolarHBondContact N-OE1 2.86Å; T113-E140 VanDerWaalsContact CB-CD 3.42Å; T113-E140 WeakPolarHBondContact CB-OE1 3.45Å; T113-E140 WeakPolarHBondContact CB-OE2 3.35Å; T113-E140 HydrophobicContact CG2-CB 4.16Å; T113-E140 HydrophobicContact CG2-CG 4.06Å; T113-E140 PolarHBondContact OG1-OE1 3.32Å; V136-E140 WeakPolarHBondContact O-CB 3.39Å; V136-E140 PolarHBondContact O-N 2.94Å; K137-E140 WeakPolarHBondContact CD-OE2 3.2Å; K137-E140 IonicContact NZ-OE2 3.37Å; K137-E140 PolarHBondContact NZ-OE2 3.28Å; K137-E140 WeakPolarHBondContact O-CB 3.5Å; K137-E140 PolarHBondContact O-N 3.25Å; E140-L142 PolarHBondContact O-N 2.9Å; E140-G143 PolarHBondContact O-N 2.85Å
141S98.5Very high98.4Very high93 Ų9356.7 Ų56.765%0.6532%0.323SS*.Hα-helixtrans-66.3-17.4-179.872.40000114.1K137 K138 M139K137-S141 PolarHBondContact O-N 3.08Å; K138-S141 PolarHBondContact O-OG 3.24Å; M139-S141 VanDerWaalsContact C-N 3.32Å; M139-S141 PolarHBondContact O-N 2.99Å
142L98.5Very high98.4Very high26 Ų2660.2 Ų60.214%0.13633%0.331CS..THydrogen-bonded Turntrans-87.7-6.5174.1-63.6171.3000112.6A11 L16 K138 M139 E140 P149 S150 K151 I153A11-L142 HydrophobicContact CB-CD1 3.68Å; L16-L142 HydrophobicContact CD1-CD1 4.42Å; K138-L142 WeakPolarHBondContact O-CG 3.32Å; M139-L142 WeakPolarHBondContact O-CB 3.34Å; M139-L142 PolarHBondContact O-N 3.47Å; M139-L142 VanDerWaalsContact O-N 3.1Å; E140-L142 PolarHBondContact O-N 2.9Å; L142-P149 CarbonylContact O-C 3.53Å; L142-P149 VanDerWaalsContact O-CA 3.28Å; L142-P149 WeakPolarHBondContact O-CA 3.49Å; L142-S150 PolarHBondContact O-N 3.37Å; L142-S150 PolarHBondContact O-OG 2.83Å; L142-K151 HydrophobicContact CD1-CB 4.48Å; L142-K151 HydrophobicContact CD1-CD 4.46Å; L142-K151 HydrophobicContact CD2-CD 4.18Å; L142-K151 HydrophobicContact CD2-CG 4.36Å; L142-I153 HydrophobicContact CB-CD1 4.1Å; L142-I153 HydrophobicContact CD1-CD1 3.81Å; L142-I153 HydrophobicContact CD1-CG1 4.41Å
143G98.5Very high98.4Very high16 Ų1660 Ų6017%0.16533%0.328CS..  trans-74.2-177.7178.600000114.6I54 E140I54-G143 WeakPolarHBondContact O-CA 3.07Å; E140-G143 PolarHBondContact O-N 2.85Å
144S98.5Very high98.4Very high36 Ų3658.3 Ų58.325%0.25232%0.319SS..  trans-147.7168.3174.168.80000111.4I54 S146 G147 K148I54-S144 PolarHBondContact O-N 3.46Å; I54-S144 VanDerWaalsContact O-N 3.11Å; S144-S146 PolarHBondContact O-N 3.24Å; S144-S146 PolarHBondContact OG-OG 3.17Å; S144-G147 WeakPolarHBondContact O-CA 3.14Å; S144-G147 PolarHBondContact O-N 3.11Å; S144-G147 PolarHBondContact OG-N 3.47Å; S144-K148 WeakPolarHBondContact CB-O 3.4Å; S144-K148 PolarHBondContact OG-N 3.36Å; S144-K148 PolarHBondContact OG-O 2.68Å
145T97.5Very high98.4Very high141 Ų14153.9 Ų53.987%0.86530%0.296SS*.THydrogen-bonded Turntrans-61.5-29.6175.252.10000112.8G147T145-G147 PolarHBondContact O-N 2.84Å
146S97.7Very high98.4Very high90 Ų9056.7 Ų56.763%0.62931%0.309SS*.THydrogen-bonded Turntrans-72.8-14.4172.674.20000113.5S144 K148S144-S146 PolarHBondContact O-N 3.24Å; S144-S146 PolarHBondContact OG-OG 3.17Å; S146-K148 VanDerWaalsContact C-N 3.3Å; S146-K148 PolarHBondContact OG-N 2.92Å
147G98.2Very high98.3Very high2 Ų259.4 Ų59.42%0.02132%0.323CS..SBendtrans87.2-18.3-171.700000114.4R53 I54 S144 T145 P149R53-G147 CarbonylContact C-O 3.56Å; R53-G147 VanDerWaalsContact CA-O 3.25Å; R53-G147 WeakPolarHBondContact CA-O 3.34Å; I54-G147 PolarHBondContact N-O 3.23Å; I54-G147 CarbonylContact O-C 3.29Å; I54-G147 WeakPolarHBondContact O-CA 3.44Å; S144-G147 WeakPolarHBondContact O-CA 3.14Å; S144-G147 PolarHBondContact O-N 3.11Å; S144-G147 PolarHBondContact OG-N 3.47Å; T145-G147 PolarHBondContact O-N 2.84Å; G147-P149 WeakPolarHBondContact O-CD 3.43Å
148K98.1Very high98.3Very high158 Ų15856.1 Ų56.169%0.68731%0.31SS*.  trans-69.7125178.4-174.1175.2-179.6177.80110.6S144 S146S144-K148 WeakPolarHBondContact CB-O 3.4Å; S144-K148 PolarHBondContact OG-N 3.36Å; S144-K148 PolarHBondContact OG-O 2.68Å; S146-K148 VanDerWaalsContact C-N 3.3Å; S146-K148 PolarHBondContact OG-N 2.92Å
149P98.1Very high98.3Very high22 Ų2252.1 Ų52.114%0.14330%0.295CS..  trans-76149175.931.5-34.9000111.8I54 L142 G147 K151I54-P149 HydrophobicContact CD1-CB 4.2Å; L142-P149 CarbonylContact O-C 3.53Å; L142-P149 VanDerWaalsContact O-CA 3.28Å; L142-P149 WeakPolarHBondContact O-CA 3.49Å; G147-P149 WeakPolarHBondContact O-CD 3.43Å; P149-K151 VanDerWaalsContact C-N 3.31Å; P149-K151 WeakPolarHBondContact CB-O 3.01Å
150S98.1Very high98.2Very high92 Ų9256 Ų5664%0.64331%0.313SS*.SBendtrans-71.4-22.8178.556.70000113.7L142L142-S150 PolarHBondContact O-N 3.37Å; L142-S150 PolarHBondContact O-OG 2.83Å
151K97.9Very high97.7Very high87 Ų8760.4 Ų60.438%0.37835%0.345SS..SBendtrans-127.9151.3171.8-66.9-176.6-179.4-179.60109.4A11 E14 L142 P149 I153A11-K151 HydrophobicContact CB-CB 4.37Å; A11-K151 HydrophobicContact CB-CD 4.26Å; E14-K151 IonicContact OE2-NZ 3.01Å; E14-K151 PolarHBondContact OE2-NZ 2.92Å; L142-K151 HydrophobicContact CD1-CB 4.48Å; L142-K151 HydrophobicContact CD1-CD 4.46Å; L142-K151 HydrophobicContact CD2-CD 4.18Å; L142-K151 HydrophobicContact CD2-CG 4.36Å; P149-K151 VanDerWaalsContact C-N 3.31Å; P149-K151 WeakPolarHBondContact CB-O 3.01Å; K151-I153 WeakPolarHBondContact O-CG1 2.91Å; K151-I153 PolarHBondContact O-N 2.82Å
152K98.2Very high97.7Very high136 Ų13658.8 Ų58.859%0.59133%0.33SS*.  trans-67.6113.5170.9-171.5178.8179.1-1790109.1A11 G12 V50 I154A11-K152 WeakPolarHBondContact CA-O 3.49Å; G12-K152 PolarHBondContact N-O 3.22Å; V50-K152 HydrophobicContact CG1-CD 4.4Å; V50-K152 VanDerWaalsContact CG1-CE 3.48Å; V50-K152 HydrophobicContact CG1-CG 4.01Å; K152-I154 HydrophobicContact CD-CD1 3.92Å; K152-I154 HydrophobicContact CD-CG1 4.14Å; K152-I154 HydrophobicContact CG-CD1 4.14Å; K152-I154 HydrophobicContact CG-CG1 3.86Å
153I98.7Very high97.7Very high1 Ų160.5 Ų60.51%0.00534%0.34CS..EExtended strand (participates in β ladder)trans-98.2117.6177.3-51.4-159.7000108.9I9 K10 A11 V50 F51 I54 M139 L142 K151I9-I153 HydrophobicContact CG2-CG2 3.59Å; K10-I153 CarbonylContact O-C 3.51Å; K10-I153 WeakPolarHBondContact O-CA 3.35Å; A11-I153 HydrophobicContact CB-CG1 4.41Å; V50-I153 CarbonylContact C-O 3.55Å; V50-I153 WeakPolarHBondContact CA-O 3.48Å; V50-I153 WeakPolarHBondContact CB-O 3.45Å; F51-I153 HydrophobicContact CB-CB 4.18Å; F51-I153 HydrophobicContact CB-CG2 4.27Å; F51-I153 HydrophobicContact CD2-CG2 4.02Å; F51-I153 HydrophobicContact CG-CG2 4.46Å; F51-I153 PolarHBondContact N-O 2.91Å; I54-I153 HydrophobicContact CD1-CD1 3.42Å; I54-I153 VanDerWaalsContact CD1-CD1 3.42Å; I54-I153 HydrophobicContact CD1-CG1 4.21Å; M139-I153 HydrophobicContact CB-CD1 3.87Å; M139-I153 HydrophobicContact CE-CG2 4.14Å; M139-I153 HydrophobicContact CG-CD1 3.97Å; M139-I153 HydrophobicContact CG-CG2 4.04Å; M139-I153 HydrophobicContact SD-CG2 4.48Å; L142-I153 HydrophobicContact CB-CD1 4.1Å; L142-I153 HydrophobicContact CD1-CD1 3.81Å; L142-I153 HydrophobicContact CD1-CG1 4.41Å; K151-I153 WeakPolarHBondContact O-CG1 2.91Å; K151-I153 PolarHBondContact O-N 2.82Å
154I98.6Very high97.6Very high36 Ų3662.9 Ų62.919%0.18535%0.349CS..EExtended strand (participates in β ladder)trans-117.6140.8-171.7-54.6174.1000109.2K10 S49 V50 K152 E156K10-I154 PolarHBondContact N-O 3.46Å; K10-I154 PolarHBondContact O-N 3.18Å; S49-I154 WeakPolarHBondContact O-CA 3.34Å; V50-I154 HydrophobicContact CG1-CG1 4.13Å; K152-I154 HydrophobicContact CD-CD1 3.92Å; K152-I154 HydrophobicContact CD-CG1 4.14Å; K152-I154 HydrophobicContact CG-CD1 4.14Å; K152-I154 HydrophobicContact CG-CG1 3.86Å; I154-E156 PolarHBondContact O-N 2.89Å
155I98.8Very high97.6Very high0 Ų064.5 Ų64.50%036%0.355CS..EExtended strand (participates in β ladder)trans-79.494.8163-59.7172.3000106.8F7 D8 I9 G48 S49 F51 F109 D157 C158F7-I155 HydrophobicContact CB-CG2 4.21Å; F7-I155 HydrophobicContact CD1-CD1 4.33Å; F7-I155 HydrophobicContact CD1-CG2 3.75Å; F7-I155 HydrophobicContact CD2-CD1 4.04Å; F7-I155 HydrophobicContact CD2-CG1 4.41Å; F7-I155 HydrophobicContact CE1-CD1 4.21Å; F7-I155 HydrophobicContact CE1-CG2 4.31Å; F7-I155 HydrophobicContact CE2-CD1 3.95Å; F7-I155 HydrophobicContact CG-CD1 4.26Å; F7-I155 HydrophobicContact CG-CG1 4.37Å; F7-I155 HydrophobicContact CG-CG2 4.04Å; F7-I155 HydrophobicContact CZ-CD1 4.02Å; D8-I155 CarbonylContact O-C 3.52Å; I9-I155 HydrophobicContact CD1-CG1 4.05Å; G48-I155 PolarHBondContact N-O 3.19Å; S49-I155 PolarHBondContact O-N 3.37Å; F51-I155 HydrophobicContact CD2-CG1 4.25Å; F51-I155 HydrophobicContact CE2-CD1 3.93Å; F51-I155 HydrophobicContact CE2-CG1 3.68Å; F51-I155 HydrophobicContact CZ-CD1 4.48Å; F109-I155 HydrophobicContact CZ-CD1 4.22Å; I155-D157 WeakPolarHBondContact CG2-O 3.33Å; I155-C158 HydrophobicContact CG2-CB 3.86Å
156E98.4Very high97.6Very high62 Ų6259.8 Ų59.829%0.2932%0.323SS..EExtended strand (participates in β ladder)trans-64.3-44.2-177.8-179.6177.7-14400110.9D8 K10 R15 I154D8-E156 PolarHBondContact O-N 3.3Å; K10-E156 HydrophobicContact CB-CB 4.37Å; R15-E156 IonicContact CZ-OE1 2.82Å; R15-E156 IonicContact CZ-OE2 3.17Å; R15-E156 IonicContact NE-OE1 3.85Å; R15-E156 PolarHBondContact NE-OE1 3.15Å; R15-E156 IonicContact NE-OE2 3.39Å; R15-E156 PolarHBondContact NE-OE2 3.3Å; R15-E156 IonicContact NH2-OE1 3.78Å; R15-E156 PolarHBondContact NH2-OE1 2.84Å; R15-E156 IonicContact NH2-OE2 3.56Å; I154-E156 PolarHBondContact O-N 2.89Å
157D98.5Very high97.5Very high57 Ų5757.7 Ų57.731%0.30530%0.303SS..EExtended strand (participates in β ladder)trans-146.1158.2174.8-15320.7000110.9D8 K47 I155D8-D157 HydrophobicContact CB-CB 4.21Å; D8-D157 PolarHBondContact N-O 3.15Å; K47-D157 WeakPolarHBondContact CD-OD1 3.34Å; K47-D157 VanDerWaalsContact CE-OD1 3.28Å; K47-D157 WeakPolarHBondContact CE-OD1 3.44Å; K47-D157 IonicContact NZ-OD1 2.89Å; K47-D157 PolarHBondContact NZ-OD1 2.87Å; I155-D157 WeakPolarHBondContact CG2-O 3.33Å
158C98.7Very high97.5Very high11 Ų1161.7 Ų61.77%0.07432%0.323CS..EExtended strand (participates in β ladder)trans-155.7156.3179.658.10000111.5F6 F7 C38 K47 I155F6-C158 VanDerWaalsContact O-CA 3.27Å; F6-C158 WeakPolarHBondContact O-CA 3.45Å; F6-C158 WeakPolarHBondContact O-CB 3.45Å; F7-C158 HydrophobicContact CD1-CB 3.43Å; F7-C158 VanDerWaalsContact CD1-CB 3.43Å; F7-C158 HydrophobicContact CE1-CB 3.73Å; C38-C158 HydrophobicContact CB-CB 4.47Å; C38-C158 CarbonylContact O-C 3.49Å; C38-C158 VanDerWaalsContact O-C 3.29Å; C38-C158 VanDerWaalsContact O-O 3.08Å; C38-C158 PolarHBondContact O-SG 3.45Å; K47-C158 PolarHBondContact N-SG 2.76Å; I155-C158 HydrophobicContact CG2-CB 3.86Å
159G98.4Very high97.5Very high8 Ų854.3 Ų54.38%0.08230%0.295CS..EExtended strand (participates in β ladder)trans-178.7-173.317900000113.6A5 F6A5-G159 CarbonylContact C-O 3.59Å; A5-G159 WeakPolarHBondContact CA-O 3.24Å; A5-G159 WeakPolarHBondContact CB-O 3.3Å; F6-G159 WeakPolarHBondContact CD1-O 3.05Å; F6-G159 VanDerWaalsContact CE1-CA 3.44Å; F6-G159 PolarHBondContact N-O 2.99Å; F6-G159 PolarHBondContact O-N 3.18Å
160E94.9Very high97.4Very high82 Ų8257 Ų5738%0.38331%0.308SS..EExtended strand (participates in β ladder)trans-91.9149.3169.6-170169.8-162.900109.2K4 R35 T39K4-E160 WeakPolarHBondContact O-CA 2.98Å; K4-E160 WeakPolarHBondContact O-CG 3.29Å; R35-E160 VanDerWaalsContact CD-OE1 3.32Å; R35-E160 WeakPolarHBondContact CD-OE1 3.47Å; R35-E160 HydrophobicContact CG-CG 4.42Å; R35-E160 IonicContact CZ-OE1 3.43Å; R35-E160 IonicContact NH1-OE1 2.79Å; R35-E160 PolarHBondContact NH1-OE1 3.1Å; R35-E160 IonicContact NH1-OE2 2.99Å; R35-E160 PolarHBondContact NH1-OE2 2.83Å; R35-E160 VanDerWaalsContact NH1-OE2 3.17Å; T39-E160 HydrophobicContact CG2-CB 3.7Å
161C89.7Confident97.3Very high112 Ų11253.8 Ų53.876%0.75728%0.277SS*.  trans-98.50178-56.30000112.7K4K4-C161 HydrophobicContact CB-CB 3.78Å; K4-C161 PolarHBondContact O-N 3.35Å

Retrieved 161 of 161 residues in 44.3 ms (Link to these results)

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