G4LXF8_SCHMA Loading...

glutathione transferase

Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. GST isoenzymes appear to play a central role in the parasite detoxification system. Other functions are also suspected including a role in increasing the solubility of haematin in the parasite gut.

AlphaFold DB , UniProt , Accession G4LXF8, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 218 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
1M83.8Confident96.9Very high212 Ų21244.7 Ų44.7100%1.04421%0.214SC*.  0135.90-164168.8-15200106.2
2A95Very high97Very high28 Ų2841.3 Ų41.323%0.23120%0.199CC..  trans-61.9139.1176.500000109.2E29A2-E29 HydrophobicContact CB-CG 4.29Å
3P98Very high97.1Very high10 Ų1042.4 Ų42.47%0.06521%0.206CC..  trans-56.3145174-26.934.7000112.2T27 Y28 E29 Y58 I59 D60P3-T27 WeakPolarHBondContact CD-O 3.39Å; P3-Y28 CarbonylContact O-C 3.6Å; P3-Y28 WeakPolarHBondContact O-CA 3.12Å; P3-E29 PolarHBondContact O-N 3.04Å; P3-Y58 HydrophobicContact CB-CE1 3.97Å; P3-Y58 HydrophobicContact CB-CE2 3.7Å; P3-Y58 WeakPolarHBondContact CB-OH 3.47Å; P3-Y58 VanDerWaalsContact CG-OH 3.31Å; P3-Y58 WeakPolarHBondContact CG-OH 3.43Å; P3-I59 CarbonylContact C-O 3.51Å; P3-I59 VanDerWaalsContact CA-O 3.23Å; P3-I59 WeakPolarHBondContact CA-O 3.4Å; P3-D60 HydrophobicContact CB-CB 4.2Å; P3-D60 HydrophobicContact CG-CB 4.21Å
4K98.4Very high97.2Very high65 Ų6539.4 Ų39.428%0.28319%0.191SC..EExtended strand (participates in β ladder)trans-104.4119-178.5-173.6178.7-179.5179.30111.1E29 Y57 Y58 I59K4-E29 CarbonylContact C-O 3.43Å; K4-E29 WeakPolarHBondContact CA-O 3.22Å; K4-Y57 HydrophobicContact CD-CE2 4.36Å; K4-Y57 HydrophobicContact CG-CE2 4.34Å; K4-Y58 CarbonylContact O-C 3.59Å; K4-Y58 VanDerWaalsContact O-CA 3.32Å; K4-Y58 WeakPolarHBondContact O-CA 3.29Å; K4-I59 HydrophobicContact CB-CB 4.44Å; K4-I59 PolarHBondContact N-O 2.8Å; K4-I59 PolarHBondContact O-N 2.96Å
5L98.8Very high97.3Very high0 Ų036.9 Ų36.90%018%0.179CC..EExtended strand (participates in β ladder)trans-96.9119.9171.3-176.664.3000109.6V14 T17 R18 L21 Y28 E29 E30 R31 Y58 I71L5-V14 HydrophobicContact CD1-CG2 3.65Å; L5-V14 HydrophobicContact CD2-CG2 3.79Å; L5-V14 HydrophobicContact CG-CG2 3.99Å; L5-T17 HydrophobicContact CD1-CG2 4.4Å; L5-T17 HydrophobicContact CD2-CG2 4.48Å; L5-R18 HydrophobicContact CD2-CG 4.09Å; L5-L21 HydrophobicContact CD2-CD1 4.19Å; L5-Y28 HydrophobicContact CB-CD2 4.19Å; L5-Y28 HydrophobicContact CD2-CD2 4.41Å; L5-Y28 HydrophobicContact CD2-CE2 4.24Å; L5-E29 PolarHBondContact N-O 3.33Å; L5-E30 CarbonylContact O-C 3.59Å; L5-E30 VanDerWaalsContact O-CA 3.27Å; L5-E30 WeakPolarHBondContact O-CA 3.32Å; L5-R31 PolarHBondContact O-N 3.13Å; L5-Y58 HydrophobicContact CB-CD2 4.35Å; L5-Y58 HydrophobicContact CD1-CD2 4.1Å; L5-I71 HydrophobicContact CD1-CG2 4.37Å
6G98.7Very high97.4Very high0 Ų035.3 Ų35.30%017%0.173CC..EExtended strand (participates in β ladder)trans-109.4125.9177.500000112.1P56 Y57G6-P56 CarbonylContact O-C 3.59Å; G6-P56 WeakPolarHBondContact O-CA 3.35Å; G6-P56 WeakPolarHBondContact O-CB 3.49Å; G6-Y57 VanDerWaalsContact CA-CZ 3.44Å; G6-Y57 PolarHBondContact N-O 3.07Å; G6-Y57 PolarHBondContact O-N 3Å
7Y98.8Very high97.5Very high19 Ų1933.3 Ų33.38%0.07516%0.163CC..EExtended strand (participates in β ladder)trans-158.6171.9175-159.8-125000112V10 L13 V14 R31 A32 Y33 L55 P56Y7-V10 HydrophobicContact CD1-CG2 4.28Å; Y7-V10 HydrophobicContact CE1-CG2 3.74Å; Y7-L13 WeakPolarHBondContact OH-CB 3.34Å; Y7-L13 WeakPolarHBondContact OH-CG 3.44Å; Y7-L13 PolarHBondContact OH-N 2.94Å; Y7-V14 HydrophobicContact CD1-CB 3.73Å; Y7-V14 HydrophobicContact CD1-CG1 3.23Å; Y7-V14 HydrophobicContact CD2-CB 4.46Å; Y7-V14 HydrophobicContact CE1-CB 4.14Å; Y7-V14 HydrophobicContact CE1-CG1 3.91Å; Y7-V14 HydrophobicContact CG-CB 3.89Å; Y7-V14 HydrophobicContact CG-CG1 3.68Å; Y7-R31 PolarHBondContact N-O 3.1Å; Y7-R31 VanDerWaalsContact N-O 3.1Å; Y7-R31 VanDerWaalsContact O-O 3.1Å; Y7-A32 CarbonylContact O-C 3.53Å; Y7-A32 VanDerWaalsContact O-CA 3.3Å; Y7-A32 WeakPolarHBondContact O-CA 3.45Å; Y7-Y33 WeakPolarHBondContact O-CD2 3.37Å; Y7-Y33 PolarHBondContact O-N 3.38Å; Y7-L55 HydrophobicContact CD2-CB 3.89Å; Y7-L55 HydrophobicContact CE2-CB 4.17Å; Y7-P56 HydrophobicContact CD2-CB 3.58Å; Y7-P56 HydrophobicContact CD2-CG 4.16Å; Y7-P56 HydrophobicContact CE2-CB 4.24Å; Y7-P56 HydrophobicContact CE2-CG 4.33Å; Y7-P56 HydrophobicContact CG-CB 4.19Å
8W98.6Very high97.6Very high60 Ų6031.4 Ų31.423%0.22715%0.154CC..EExtended strand (participates in β ladder)trans-63.1149.7164.6-59.5116.9000110.3V10 R18 Y33 I38 W41 L55 W206W8-V10 HydrophobicContact CB-CG1 4.14Å; W8-V10 HydrophobicContact CB-CG2 3.93Å; W8-V10 PolarHBondContact O-N 2.99Å; W8-R18 PolarHBondContact O-NH2 3.17Å; W8-Y33 CarbonylContact C-O 3.54Å; W8-Y33 WeakPolarHBondContact CA-O 3.49Å; W8-Y33 VanDerWaalsContact CE3-CB 3.45Å; W8-Y33 HydrophobicContact CE3-CG 4.48Å; W8-Y33 HydrophobicContact CZ3-CG 4.35Å; W8-I38 HydrophobicContact CH2-CG1 4.46Å; W8-W41 HydrophobicContact CH2-CB 3.74Å; W8-W41 AromaticContact CH2-CD1 3.75Å; W8-W41 AromaticContact CH2-CG 3.99Å; W8-W41 HydrophobicContact CH2-CG 3.99Å; W8-W41 HydrophobicContact CZ2-CB 4.44Å; W8-W41 AromaticContact CZ2-CD1 3.68Å; W8-W41 HydrophobicContact CZ2-CG 4.2Å; W8-W41 HydrophobicContact CZ3-CB 4.3Å; W8-L55 HydrophobicContact CD2-CD1 3.92Å; W8-L55 HydrophobicContact CG-CD1 4.33Å; W8-L55 HydrophobicContact CH2-CD1 4.24Å; W8-L55 HydrophobicContact CZ2-CD1 3.58Å; W8-W206 HydrophobicContact CB-CH2 4.18Å; W8-W206 HydrophobicContact CB-CZ3 4.16Å; W8-W206 HydrophobicContact CD2-CZ3 4.43Å; W8-W206 HydrophobicContact CE3-CH2 4.47Å; W8-W206 HydrophobicContact CE3-CZ3 4.14Å; W8-W206 HydrophobicContact CG-CZ3 4.46Å
9K98.4Very high97.7Very high95 Ų9529.8 Ų29.841%0.41315%0.146SC..SBendtrans-74.457.2176-163.7179.4176.2-1760112.2A32 Y33 D34 I199 W206K9-A32 HydrophobicContact CB-CB 3.91Å; K9-A32 HydrophobicContact CD-CB 4.46Å; K9-A32 HydrophobicContact CG-CB 3.96Å; K9-Y33 PolarHBondContact N-O 2.98Å; K9-D34 WeakPolarHBondContact CD-OD2 3.3Å; K9-D34 IonicContact NZ-OD2 2.89Å; K9-D34 PolarHBondContact NZ-OD2 3.43Å; K9-D34 VanDerWaalsContact NZ-OD2 3.15Å; K9-I199 HydrophobicContact CG-CD1 3.87Å; K9-I199 HydrophobicContact CG-CG1 4.31Å; K9-W206 HydrophobicContact CB-CH2 4.36Å; K9-W206 HydrophobicContact CB-CZ2 4.19Å
10V98.5Very high97.7Very high2 Ų228.3 Ų28.31%0.01214%0.139CC..SBendtrans-137.3165.5-179.1-48.60000108.3Y7 W8 R18 P202 Q204 W206Y7-V10 HydrophobicContact CD1-CG2 4.28Å; Y7-V10 HydrophobicContact CE1-CG2 3.74Å; W8-V10 HydrophobicContact CB-CG1 4.14Å; W8-V10 HydrophobicContact CB-CG2 3.93Å; W8-V10 PolarHBondContact O-N 2.99Å; V10-R18 PolarHBondContact O-NH1 3.17Å; V10-R18 PolarHBondContact O-NH2 3.27Å; V10-P202 HydrophobicContact CB-CG 3.92Å; V10-P202 HydrophobicContact CG1-CG 3.5Å; V10-P202 VanDerWaalsContact CG1-CG 3.5Å; V10-Q204 WeakPolarHBondContact CB-O 3.46Å; V10-Q204 WeakPolarHBondContact CG1-O 3.32Å; V10-W206 HydrophobicContact CG1-CD2 4.16Å; V10-W206 HydrophobicContact CG1-CE3 4.19Å; V10-W206 HydrophobicContact CG1-CH2 3.78Å; V10-W206 HydrophobicContact CG1-CZ2 3.74Å; V10-W206 HydrophobicContact CG1-CZ3 4.01Å
11K98.7Very high97.8Very high1 Ų127 Ų270%0.00413%0.132CC..SBendtrans-62.7-66.3169.3-75.5-174.4168.6166.80110.8V14 Q15 R18 D160 Y198 I199 K200 P202 L203K11-V14 PolarHBondContact O-N 3.3Å; K11-Q15 HydrophobicContact CB-CB 3.88Å; K11-Q15 HydrophobicContact CB-CG 4.14Å; K11-Q15 HydrophobicContact CD-CG 4.23Å; K11-Q15 HydrophobicContact CG-CB 4.27Å; K11-Q15 HydrophobicContact CG-CG 3.98Å; K11-Q15 PolarHBondContact O-N 3.24Å; K11-Q15 VanDerWaalsContact O-N 3.14Å; K11-R18 PolarHBondContact O-NH1 3.42Å; K11-D160 IonicContact NZ-OD2 3.15Å; K11-D160 PolarHBondContact NZ-OD2 2.92Å; K11-Y198 VanDerWaalsContact CE-OH 3.29Å; K11-Y198 WeakPolarHBondContact CE-OH 3.39Å; K11-Y198 PolarHBondContact NZ-OH 2.6Å; K11-I199 VanDerWaalsContact CE-O 3.25Å; K11-I199 WeakPolarHBondContact CE-O 3.34Å; K11-I199 VanDerWaalsContact CG-O 3.24Å; K11-I199 WeakPolarHBondContact CG-O 3.45Å; K11-K200 VanDerWaalsContact CE-O 3.26Å; K11-K200 WeakPolarHBondContact CE-O 3.37Å; K11-K200 PolarHBondContact NZ-O 3.34Å; K11-P202 PolarHBondContact N-O 2.95Å; K11-L203 HydrophobicContact CD-CD2 3.9Å
12G98.3Very high98.5Very high3 Ų317.8 Ų17.83%0.0319%0.087CC..THydrogen-bonded Turntrans50.2-140.1172.500000113.9V14 R103 L203G12-V14 VanDerWaalsContact C-N 3.3Å; G12-V14 PolarHBondContact O-N 3.12Å; G12-R103 PolarHBondContact O-NH2 3.42Å; G12-L203 WeakPolarHBondContact CA-O 3.38Å; G12-L203 PolarHBondContact N-O 3.1Å
13L98.5Very high98.6Very high56 Ų5618.2 Ų18.229%0.2938%0.084SC..THydrogen-bonded Turntrans-77.5-14.4-175.8-61.7175000113.9Y7 M104 L107Y7-L13 WeakPolarHBondContact OH-CB 3.34Å; Y7-L13 WeakPolarHBondContact OH-CG 3.44Å; Y7-L13 PolarHBondContact OH-N 2.94Å; L13-M104 HydrophobicContact CD2-SD 4.12Å; L13-L107 HydrophobicContact CD2-CD2 4.31Å
14V98.7Very high98.7Very high0 Ų019.8 Ų19.80%09%0.091CC..THydrogen-bonded Turntrans-104.3-11.5-168.6880000113L5 Y7 K11 G12 P16 T17 R18 P56L5-V14 HydrophobicContact CD1-CG2 3.65Å; L5-V14 HydrophobicContact CD2-CG2 3.79Å; L5-V14 HydrophobicContact CG-CG2 3.99Å; Y7-V14 HydrophobicContact CD1-CB 3.73Å; Y7-V14 HydrophobicContact CD1-CG1 3.23Å; Y7-V14 HydrophobicContact CD2-CB 4.46Å; Y7-V14 HydrophobicContact CE1-CB 4.14Å; Y7-V14 HydrophobicContact CE1-CG1 3.91Å; Y7-V14 HydrophobicContact CG-CB 3.89Å; Y7-V14 HydrophobicContact CG-CG1 3.68Å; K11-V14 PolarHBondContact O-N 3.3Å; G12-V14 VanDerWaalsContact C-N 3.3Å; G12-V14 PolarHBondContact O-N 3.12Å; V14-P16 VanDerWaalsContact C-N 3.34Å; V14-T17 WeakPolarHBondContact O-CA 3.4Å; V14-T17 VanDerWaalsContact O-CB 3.27Å; V14-T17 WeakPolarHBondContact O-CB 3.36Å; V14-T17 PolarHBondContact O-N 2.96Å; V14-R18 HydrophobicContact CG1-CG 4.35Å; V14-R18 VanDerWaalsContact CG1-NH2 3.28Å; V14-R18 PolarHBondContact O-N 2.83Å; V14-P56 HydrophobicContact CB-CB 4.37Å; V14-P56 HydrophobicContact CG2-CB 3.93Å; V14-P56 HydrophobicContact CG2-CG 4.29Å
15Q98.9Very high98.6Very high2 Ų223.5 Ų23.51%0.00911%0.11CC..Hα-helixtrans-55.8-41.9-179.7-172.263.716.900113.4K11 T17 R18 L19 D157K11-Q15 HydrophobicContact CB-CB 3.88Å; K11-Q15 HydrophobicContact CB-CG 4.14Å; K11-Q15 HydrophobicContact CD-CG 4.23Å; K11-Q15 HydrophobicContact CG-CB 4.27Å; K11-Q15 HydrophobicContact CG-CG 3.98Å; K11-Q15 PolarHBondContact O-N 3.24Å; K11-Q15 VanDerWaalsContact O-N 3.14Å; Q15-T17 VanDerWaalsContact C-N 3.27Å; Q15-T17 PolarHBondContact O-N 2.77Å; Q15-R18 PolarHBondContact O-N 3.35Å; Q15-L19 HydrophobicContact CG-CD1 4.3Å; Q15-L19 WeakPolarHBondContact O-CG 3.24Å; Q15-L19 PolarHBondContact O-N 3.13Å; Q15-D157 WeakPolarHBondContact CB-OD1 3.39Å; Q15-D157 WeakPolarHBondContact CG-OD1 3.45Å
16P98.9Very high98.6Very high12 Ų1226 Ų268%0.07812%0.122CC..Hα-helixtrans-58.3-37.2172.2-27.237.7000113.4V14 L19 L20 I72 F153 M154 D157V14-P16 VanDerWaalsContact C-N 3.34Å; P16-L19 PolarHBondContact O-N 3.12Å; P16-L20 WeakPolarHBondContact O-CB 3.39Å; P16-L20 PolarHBondContact O-N 3.39Å; P16-I72 HydrophobicContact CB-CD1 3.77Å; P16-F153 HydrophobicContact CB-CB 4.49Å; P16-M154 HydrophobicContact CB-CB 4.37Å; P16-M154 HydrophobicContact CB-CG 3.77Å; P16-M154 HydrophobicContact CG-CB 4.44Å; P16-M154 HydrophobicContact CG-CG 4.19Å; P16-D157 HydrophobicContact CG-CB 3.85Å
17T98.9Very high98.5Very high1 Ų130.7 Ų30.71%0.00615%0.15CC..Hα-helixtrans-68.1-42.4176.9-53.70000112L5 V14 Q15 L19 L20 L21 I71 I75L5-T17 HydrophobicContact CD1-CG2 4.4Å; L5-T17 HydrophobicContact CD2-CG2 4.48Å; V14-T17 WeakPolarHBondContact O-CA 3.4Å; V14-T17 VanDerWaalsContact O-CB 3.27Å; V14-T17 WeakPolarHBondContact O-CB 3.36Å; V14-T17 PolarHBondContact O-N 2.96Å; Q15-T17 VanDerWaalsContact C-N 3.27Å; Q15-T17 PolarHBondContact O-N 2.77Å; T17-L19 VanDerWaalsContact C-N 3.33Å; T17-L19 PolarHBondContact O-N 3.34Å; T17-L20 PolarHBondContact O-N 3.29Å; T17-L21 HydrophobicContact CG2-CD1 4.12Å; T17-L21 WeakPolarHBondContact O-CG 3.36Å; T17-L21 PolarHBondContact O-N 3.07Å; T17-I71 HydrophobicContact CG2-CG2 3.92Å; T17-I75 HydrophobicContact CG2-CD1 3.52Å
18R98.8Very high98.5Very high0 Ų030.9 Ų30.90%015%0.151CC..Hα-helixtrans-58.3-47.8174.3-63.5-175.3-172.3114.8-0.7110.3L5 W8 V10 K11 V14 Q15 L20 L21 E22 E30 Y192L5-R18 HydrophobicContact CD2-CG 4.09Å; W8-R18 PolarHBondContact O-NH2 3.17Å; V10-R18 PolarHBondContact O-NH1 3.17Å; V10-R18 PolarHBondContact O-NH2 3.27Å; K11-R18 PolarHBondContact O-NH1 3.42Å; V14-R18 HydrophobicContact CG1-CG 4.35Å; V14-R18 VanDerWaalsContact CG1-NH2 3.28Å; V14-R18 PolarHBondContact O-N 2.83Å; Q15-R18 PolarHBondContact O-N 3.35Å; R18-L20 VanDerWaalsContact C-N 3.34Å; R18-L20 PolarHBondContact O-N 3.48Å; R18-L21 PolarHBondContact O-N 2.87Å; R18-E22 WeakPolarHBondContact O-CB 3.34Å; R18-E22 WeakPolarHBondContact O-CG 3.4Å; R18-E22 PolarHBondContact O-N 3.18Å; R18-E30 IonicContact CZ-OE1 3.84Å; R18-E30 IonicContact NE-OE1 3.02Å; R18-E30 PolarHBondContact NE-OE1 3.42Å; R18-E30 IonicContact NE-OE2 2.85Å; R18-E30 PolarHBondContact NE-OE2 3.03Å; R18-E30 VanDerWaalsContact NE-OE2 3.09Å; R18-E30 IonicContact NH2-OE1 3.22Å; R18-E30 PolarHBondContact NH2-OE1 3.34Å; R18-Y192 VanDerWaalsContact CD-OH 3.27Å; R18-Y192 WeakPolarHBondContact CD-OH 3.42Å
19L98.9Very high98.5Very high0 Ų033.1 Ų33.10%016%0.164CC..Hα-helixtrans-60.5-41.9178.1-66.9165.2000112.3Q15 P16 T17 E22 H23 F153 Y156 I189 Y192Q15-L19 HydrophobicContact CG-CD1 4.3Å; Q15-L19 WeakPolarHBondContact O-CG 3.24Å; Q15-L19 PolarHBondContact O-N 3.13Å; P16-L19 PolarHBondContact O-N 3.12Å; T17-L19 VanDerWaalsContact C-N 3.33Å; T17-L19 PolarHBondContact O-N 3.34Å; L19-E22 PolarHBondContact O-N 3.47Å; L19-H23 WeakPolarHBondContact O-CB 3.41Å; L19-H23 PolarHBondContact O-N 3.5Å; L19-F153 HydrophobicContact CB-CB 4Å; L19-F153 HydrophobicContact CB-CD1 3.74Å; L19-F153 HydrophobicContact CB-CE1 4.5Å; L19-F153 HydrophobicContact CB-CG 3.95Å; L19-F153 HydrophobicContact CD1-CB 4.38Å; L19-Y156 HydrophobicContact CD1-CD1 3.43Å; L19-Y156 VanDerWaalsContact CD1-CD1 3.43Å; L19-Y156 HydrophobicContact CD1-CE1 3.75Å; L19-Y156 HydrophobicContact CD2-CE1 4.26Å; L19-I189 HydrophobicContact CB-CD1 4.24Å; L19-I189 HydrophobicContact CD2-CD1 4.06Å; L19-I189 HydrophobicContact CD2-CG2 4.16Å; L19-I189 VanDerWaalsContact O-CD1 3.31Å; L19-I189 WeakPolarHBondContact O-CD1 3.35Å; L19-Y192 HydrophobicContact CD2-CD1 3.86Å; L19-Y192 HydrophobicContact CD2-CE1 3.83Å; L19-Y192 HydrophobicContact CG-CE1 4.46Å
20L98.8Very high98.5Very high0 Ų031.3 Ų31.30%016%0.157CC..Hα-helixtrans-62.8-46.9176.417962.7000111.9P16 T17 R18 E22 H23 L24 I72 I75 A76 M81 H150 F153P16-L20 WeakPolarHBondContact O-CB 3.39Å; P16-L20 PolarHBondContact O-N 3.39Å; T17-L20 PolarHBondContact O-N 3.29Å; R18-L20 VanDerWaalsContact C-N 3.34Å; R18-L20 PolarHBondContact O-N 3.48Å; L20-E22 VanDerWaalsContact C-N 3.35Å; L20-E22 PolarHBondContact O-N 2.93Å; L20-H23 PolarHBondContact O-N 3.28Å; L20-L24 HydrophobicContact CD1-CD1 3.73Å; L20-L24 HydrophobicContact CD1-CG 4.14Å; L20-L24 HydrophobicContact CG-CD1 3.83Å; L20-L24 WeakPolarHBondContact O-CB 3.48Å; L20-L24 VanDerWaalsContact O-CG 3.23Å; L20-L24 WeakPolarHBondContact O-CG 3.26Å; L20-L24 PolarHBondContact O-N 3.5Å; L20-I72 HydrophobicContact CD2-CD1 4.44Å; L20-I72 HydrophobicContact CD2-CG1 3.6Å; L20-I75 HydrophobicContact CD2-CB 4.11Å; L20-I75 HydrophobicContact CD2-CG2 3.78Å; L20-I75 HydrophobicContact CG-CG2 4.03Å; L20-A76 HydrophobicContact CD2-CB 4.28Å; L20-M81 HydrophobicContact CD1-CE 4.07Å; L20-M81 HydrophobicContact CD1-SD 4.14Å; L20-H150 HydrophobicContact CD2-CB 3.97Å; L20-F153 HydrophobicContact CB-CD2 3.9Å; L20-F153 HydrophobicContact CB-CE2 4.29Å; L20-F153 HydrophobicContact CD1-CD2 3.88Å; L20-F153 HydrophobicContact CD1-CE2 3.67Å; L20-F153 HydrophobicContact CG-CD2 4.5Å
21L98.8Very high98.4Very high0 Ų034.1 Ų34.10%017%0.167CC..Hα-helixtrans-60.4-44.5177.6-73.9163.4000111.7L5 T17 R18 L24 E25 E26 Y28 I75L5-L21 HydrophobicContact CD2-CD1 4.19Å; T17-L21 HydrophobicContact CG2-CD1 4.12Å; T17-L21 WeakPolarHBondContact O-CG 3.36Å; T17-L21 PolarHBondContact O-N 3.07Å; R18-L21 PolarHBondContact O-N 2.87Å; L21-L24 CarbonylContact O-C 3.59Å; L21-L24 PolarHBondContact O-N 2.86Å; L21-E25 PolarHBondContact O-N 3.34Å; L21-E25 VanDerWaalsContact O-N 3.09Å; L21-E26 HydrophobicContact CD2-CB 3.76Å; L21-E26 HydrophobicContact CD2-CG 4.4Å; L21-E26 PolarHBondContact O-N 3.4Å; L21-Y28 HydrophobicContact CB-CD1 3.85Å; L21-Y28 HydrophobicContact CB-CE1 3.85Å; L21-Y28 HydrophobicContact CD1-CD1 3.96Å; L21-Y28 HydrophobicContact CD1-CD2 4Å; L21-Y28 HydrophobicContact CD1-CE1 4.27Å; L21-Y28 HydrophobicContact CD1-CE2 4.29Å; L21-Y28 HydrophobicContact CD1-CG 3.82Å; L21-Y28 HydrophobicContact CG-CD1 4.35Å; L21-I75 HydrophobicContact CD1-CD1 4.17Å; L21-I75 HydrophobicContact CD2-CD1 3.87Å; L21-I75 HydrophobicContact CD2-CG1 4.26Å; L21-I75 HydrophobicContact CD2-CG2 3.99Å; L21-I75 HydrophobicContact CG-CD1 4Å
22E98.7Very high98.4Very high19 Ų1935.2 Ų35.29%0.08918%0.177CC..Hα-helixtrans-64.6-42.8177.9-65.6-79.2-175.100111.3R18 L19 L20 L24 E25 Y28 Q188 Y192 R197R18-E22 WeakPolarHBondContact O-CB 3.34Å; R18-E22 WeakPolarHBondContact O-CG 3.4Å; R18-E22 PolarHBondContact O-N 3.18Å; L19-E22 PolarHBondContact O-N 3.47Å; L20-E22 VanDerWaalsContact C-N 3.35Å; L20-E22 PolarHBondContact O-N 2.93Å; E22-L24 VanDerWaalsContact C-N 3.29Å; E22-L24 PolarHBondContact O-N 3.03Å; E22-E25 PolarHBondContact O-N 3.36Å; E22-E25 VanDerWaalsContact O-N 3.08Å; E22-Y28 HydrophobicContact CG-CE1 4.44Å; E22-Y28 PolarHBondContact OE1-OH 3.18Å; E22-Q188 WeakPolarHBondContact O-CB 3.31Å; E22-Y192 HydrophobicContact CB-CD1 4.43Å; E22-Y192 HydrophobicContact CB-CG 4.1Å; E22-Y192 HydrophobicContact CG-CD1 4.01Å; E22-Y192 HydrophobicContact CG-CD2 3.57Å; E22-Y192 HydrophobicContact CG-CE1 4.41Å; E22-Y192 HydrophobicContact CG-CE2 4.03Å; E22-Y192 HydrophobicContact CG-CG 3.54Å; E22-Y192 WeakPolarHBondContact OE1-CD2 3.35Å; E22-Y192 WeakPolarHBondContact OE1-CE2 3.26Å; E22-R197 IonicContact OE1-CZ 2.61Å; E22-R197 IonicContact OE1-NE 2.69Å; E22-R197 PolarHBondContact OE1-NE 3.08Å; E22-R197 IonicContact OE1-NH2 3.19Å; E22-R197 PolarHBondContact OE1-NH2 2.76Å; E22-R197 IonicContact OE2-CZ 2.6Å; E22-R197 IonicContact OE2-NH2 2.59Å; E22-R197 PolarHBondContact OE2-NH2 2.9Å
23H98.5Very high98.4Very high38 Ų3835.1 Ų35.118%0.17618%0.175CC..Hα-helixtrans-60.2-38.4175.2177.661.6000113.2L19 L20 E25 F153 I189L19-H23 WeakPolarHBondContact O-CB 3.41Å; L19-H23 PolarHBondContact O-N 3.5Å; L20-H23 PolarHBondContact O-N 3.28Å; H23-E25 PolarHBondContact O-N 2.98Å; H23-F153 HydrophobicContact CB-CE1 4.1Å; H23-F153 HydrophobicContact CB-CE2 4Å; H23-F153 HydrophobicContact CB-CZ 3.39Å; H23-F153 AromaticContact CD2-CE2 3.91Å; H23-F153 AromaticContact CD2-CZ 3.58Å; H23-F153 AromaticContact CG-CZ 3.41Å; H23-F153 VanDerWaalsContact CG-CZ 3.41Å; H23-I189 HydrophobicContact CB-CD1 4.01Å
24L98.3Very high98.3Very high42 Ų4235 Ų3522%0.2218%0.175CC..THydrogen-bonded Turntrans-80.6-3.5178.3-66.1170.6000113.1L20 L21 E22 E26 I75 H79 M81L20-L24 HydrophobicContact CD1-CD1 3.73Å; L20-L24 HydrophobicContact CD1-CG 4.14Å; L20-L24 HydrophobicContact CG-CD1 3.83Å; L20-L24 WeakPolarHBondContact O-CB 3.48Å; L20-L24 VanDerWaalsContact O-CG 3.23Å; L20-L24 WeakPolarHBondContact O-CG 3.26Å; L20-L24 PolarHBondContact O-N 3.5Å; L21-L24 CarbonylContact O-C 3.59Å; L21-L24 PolarHBondContact O-N 2.86Å; E22-L24 VanDerWaalsContact C-N 3.29Å; E22-L24 PolarHBondContact O-N 3.03Å; L24-E26 HydrophobicContact CB-CG 3.97Å; L24-E26 PolarHBondContact O-N 2.94Å; L24-I75 HydrophobicContact CD1-CG2 3.8Å; L24-H79 HydrophobicContact CD1-CB 4.39Å; L24-H79 HydrophobicContact CD2-CB 4.2Å; L24-M81 HydrophobicContact CD1-SD 4.35Å; L24-M81 HydrophobicContact CD2-SD 3.83Å
25E98Very high98.2Very high143 Ų14339.7 Ų39.767%0.66819%0.193SC*.THydrogen-bonded Turntrans53.930.9-174.5-56.9-176.577.300112.5L21 E22 H23 Q188L21-E25 PolarHBondContact O-N 3.34Å; L21-E25 VanDerWaalsContact O-N 3.09Å; E22-E25 PolarHBondContact O-N 3.36Å; E22-E25 VanDerWaalsContact O-N 3.08Å; H23-E25 PolarHBondContact O-N 2.98Å; E25-Q188 HydrophobicContact CG-CG 3.54Å; E25-Q188 PolarHBondContact OE2-NE2 2.75Å
26E97.9Very high98.1Very high54 Ų5446.2 Ų46.225%0.25223%0.228SC..  trans-73.5135.3179.3-85-76.1-157.400110.7L21 L24 Y28 H79L21-E26 HydrophobicContact CD2-CB 3.76Å; L21-E26 HydrophobicContact CD2-CG 4.4Å; L21-E26 PolarHBondContact O-N 3.4Å; L24-E26 HydrophobicContact CB-CG 3.97Å; L24-E26 PolarHBondContact O-N 2.94Å; E26-Y28 PolarHBondContact O-N 3.13Å; E26-H79 IonicContact OE1-CE1 3.94Å; E26-H79 PolarHBondContact OE1-CE1 2.98Å; E26-H79 IonicContact OE1-NE2 2.92Å; E26-H79 PolarHBondContact OE1-NE2 3.3Å
27T97.4Very high98Very high97 Ų9748.1 Ų48.160%0.59524%0.236SC*.  trans-75.4125.6173.158.10000109.3P3P3-T27 WeakPolarHBondContact CD-O 3.39Å
28Y98.5Very high97.7Very high24 Ų2452.8 Ų52.89%0.09426%0.259CS..  trans-145.5153.1173.973-78.4000111.1P3 L5 L21 E22 E26 E30P3-Y28 CarbonylContact O-C 3.6Å; P3-Y28 WeakPolarHBondContact O-CA 3.12Å; L5-Y28 HydrophobicContact CB-CD2 4.19Å; L5-Y28 HydrophobicContact CD2-CD2 4.41Å; L5-Y28 HydrophobicContact CD2-CE2 4.24Å; L21-Y28 HydrophobicContact CB-CD1 3.85Å; L21-Y28 HydrophobicContact CB-CE1 3.85Å; L21-Y28 HydrophobicContact CD1-CD1 3.96Å; L21-Y28 HydrophobicContact CD1-CD2 4Å; L21-Y28 HydrophobicContact CD1-CE1 4.27Å; L21-Y28 HydrophobicContact CD1-CE2 4.29Å; L21-Y28 HydrophobicContact CD1-CG 3.82Å; L21-Y28 HydrophobicContact CG-CD1 4.35Å; E22-Y28 HydrophobicContact CG-CE1 4.44Å; E22-Y28 PolarHBondContact OE1-OH 3.18Å; E26-Y28 PolarHBondContact O-N 3.13Å; Y28-E30 HydrophobicContact CE2-CB 4.23Å
29E97.9Very high97.6Very high107 Ų10758.5 Ų58.550%0.529%0.29SS..EExtended strand (participates in β ladder)trans-105.4135.6170.4-71.4179.1-169.100109.6A2 P3 K4 L5A2-E29 HydrophobicContact CB-CG 4.29Å; P3-E29 PolarHBondContact O-N 3.04Å; K4-E29 CarbonylContact C-O 3.43Å; K4-E29 WeakPolarHBondContact CA-O 3.22Å; L5-E29 PolarHBondContact N-O 3.33Å
30E98.3Very high97.5Very high56 Ų5659.9 Ų59.926%0.26230%0.301SS..EExtended strand (participates in β ladder)trans-106.1120.7176.6-167.9172.6172.600111.7L5 R18 Y28 A32L5-E30 CarbonylContact O-C 3.59Å; L5-E30 VanDerWaalsContact O-CA 3.27Å; L5-E30 WeakPolarHBondContact O-CA 3.32Å; R18-E30 IonicContact CZ-OE1 3.84Å; R18-E30 IonicContact NE-OE1 3.02Å; R18-E30 PolarHBondContact NE-OE1 3.42Å; R18-E30 IonicContact NE-OE2 2.85Å; R18-E30 PolarHBondContact NE-OE2 3.03Å; R18-E30 VanDerWaalsContact NE-OE2 3.09Å; R18-E30 IonicContact NH2-OE1 3.22Å; R18-E30 PolarHBondContact NH2-OE1 3.34Å; Y28-E30 HydrophobicContact CE2-CB 4.23Å; E30-A32 HydrophobicContact CG-CB 4.22Å; E30-A32 PolarHBondContact O-N 3.16Å
31R97.8Very high97.4Very high61 Ų6160.9 Ų60.923%0.2331%0.305CS..EExtended strand (participates in β ladder)trans-88.986.4160.9177.557.8177.7127.8-7.7108.3L5 Y7 Y33 E37L5-R31 PolarHBondContact O-N 3.13Å; Y7-R31 PolarHBondContact N-O 3.1Å; Y7-R31 VanDerWaalsContact N-O 3.1Å; Y7-R31 VanDerWaalsContact O-O 3.1Å; R31-Y33 HydrophobicContact CG-CD2 4.2Å; R31-Y33 HydrophobicContact CG-CE1 4.02Å; R31-Y33 HydrophobicContact CG-CE2 3.63Å; R31-Y33 PolarHBondContact O-N 3.46Å; R31-E37 IonicContact CZ-OE1 3.47Å; R31-E37 IonicContact CZ-OE2 3.59Å; R31-E37 IonicContact NH1-OE1 3.24Å; R31-E37 PolarHBondContact NH1-OE1 3.19Å; R31-E37 IonicContact NH1-OE2 2.77Å; R31-E37 PolarHBondContact NH1-OE2 2.61Å; R31-E37 IonicContact NH2-OE1 2.75Å; R31-E37 PolarHBondContact NH2-OE1 3.11Å; R31-E37 IonicContact NH2-OE2 3.54Å
32A97.8Very high97.3Very high25 Ų2563.9 Ų63.921%0.20733%0.326CS..EExtended strand (participates in β ladder)trans-81.6107.9172.100000109.1Y7 K9 E30Y7-A32 CarbonylContact O-C 3.53Å; Y7-A32 VanDerWaalsContact O-CA 3.3Å; Y7-A32 WeakPolarHBondContact O-CA 3.45Å; K9-A32 HydrophobicContact CB-CB 3.91Å; K9-A32 HydrophobicContact CD-CB 4.46Å; K9-A32 HydrophobicContact CG-CB 3.96Å; E30-A32 HydrophobicContact CG-CB 4.22Å; E30-A32 PolarHBondContact O-N 3.16Å
33Y98.4Very high97.2Very high0 Ų067.6 Ų67.60%035%0.346CS..EExtended strand (participates in β ladder)trans-76.8122.2173.4-62.6-87.8000109Y7 W8 K9 R31 E37 A40 W41 D44 L55 Y57 W206Y7-Y33 WeakPolarHBondContact O-CD2 3.37Å; Y7-Y33 PolarHBondContact O-N 3.38Å; W8-Y33 CarbonylContact C-O 3.54Å; W8-Y33 WeakPolarHBondContact CA-O 3.49Å; W8-Y33 VanDerWaalsContact CE3-CB 3.45Å; W8-Y33 HydrophobicContact CE3-CG 4.48Å; W8-Y33 HydrophobicContact CZ3-CG 4.35Å; K9-Y33 PolarHBondContact N-O 2.98Å; R31-Y33 HydrophobicContact CG-CD2 4.2Å; R31-Y33 HydrophobicContact CG-CE1 4.02Å; R31-Y33 HydrophobicContact CG-CE2 3.63Å; R31-Y33 PolarHBondContact O-N 3.46Å; Y33-E37 WeakPolarHBondContact CA-OE2 3.46Å; Y33-E37 HydrophobicContact CD1-CB 4.48Å; Y33-A40 HydrophobicContact CD1-CB 4.35Å; Y33-A40 HydrophobicContact CE1-CB 4.47Å; Y33-W41 HydrophobicContact CD1-CB 3.97Å; Y33-W41 HydrophobicContact CE1-CB 4.07Å; Y33-W41 HydrophobicContact CE2-CE3 4.2Å; Y33-W41 HydrophobicContact CG-CB 4.31Å; Y33-D44 WeakPolarHBondContact CE1-OD2 3.49Å; Y33-D44 PolarHBondContact OH-OD2 3.24Å; Y33-L55 HydrophobicContact CD2-CD1 4.34Å; Y33-L55 HydrophobicContact CD2-CD2 4.12Å; Y33-L55 HydrophobicContact CE2-CD2 3.88Å; Y33-Y57 AromaticContact CE2-CE1 3.84Å; Y33-Y57 HydrophobicContact CE2-CE1 3.84Å; Y33-Y57 PolarHBondContact OH-OH 3.21Å; Y33-W206 WeakPolarHBondContact O-CH2 3.23Å
34D97.2Very high97.2Very high53 Ų5368 Ų6828%0.28335%0.35SS..  trans-77170.8177.7-141.6-47.8000111.7K9 N36 E37K9-D34 WeakPolarHBondContact CD-OD2 3.3Å; K9-D34 IonicContact NZ-OD2 2.89Å; K9-D34 PolarHBondContact NZ-OD2 3.43Å; K9-D34 VanDerWaalsContact NZ-OD2 3.15Å; D34-N36 PolarHBondContact O-N 3.44Å; D34-N36 VanDerWaalsContact O-N 3.16Å; D34-E37 HydrophobicContact CB-CG 4.13Å; D34-E37 PolarHBondContact N-OE2 3.44Å; D34-E37 WeakPolarHBondContact O-CB 3.33Å; D34-E37 PolarHBondContact O-N 2.89Å
35R95.9Very high97.1Very high100 Ų10069 Ų6938%0.37735%0.353SS..THydrogen-bonded Turntrans-55.8-36.8-173.4-172179-175.5176.82.5113.3E37 W206 D207 D214R35-E37 VanDerWaalsContact C-N 3.33Å; R35-W206 HydrophobicContact CB-CD2 3.63Å; R35-W206 HydrophobicContact CB-CE3 3.88Å; R35-W206 HydrophobicContact CB-CG 4.08Å; R35-W206 HydrophobicContact CB-CH2 4.21Å; R35-W206 HydrophobicContact CB-CZ2 3.98Å; R35-W206 HydrophobicContact CB-CZ3 4.16Å; R35-W206 HydrophobicContact CG-CB 4.06Å; R35-W206 HydrophobicContact CG-CD2 3.68Å; R35-W206 HydrophobicContact CG-CE3 3.86Å; R35-W206 HydrophobicContact CG-CG 3.76Å; R35-D207 IonicContact CZ-OD1 3.11Å; R35-D207 IonicContact NE-OD1 3.56Å; R35-D207 IonicContact NH2-OD1 3.57Å; R35-D207 PolarHBondContact NH2-OD1 3.26Å; R35-D214 IonicContact NH1-OD1 2.91Å; R35-D214 PolarHBondContact NH1-OD1 3.34Å; R35-D214 IonicContact NH1-OD2 2.67Å
36N95.8Very high97.1Very high139 Ų13969.6 Ų69.674%0.74335%0.353SS*.THydrogen-bonded Turntrans-895-179.363.1-19.5000113.5D34D34-N36 PolarHBondContact O-N 3.44Å; D34-N36 VanDerWaalsContact O-N 3.16Å
37E96.6Very high97.1Very high52 Ų5274.6 Ų74.624%0.24337%0.374CS..  trans-100.126.5-176.7-65-162.3101.100113.5R31 Y33 D34 R35 D39 A40 W41R31-E37 IonicContact CZ-OE1 3.47Å; R31-E37 IonicContact CZ-OE2 3.59Å; R31-E37 IonicContact NH1-OE1 3.24Å; R31-E37 PolarHBondContact NH1-OE1 3.19Å; R31-E37 IonicContact NH1-OE2 2.77Å; R31-E37 PolarHBondContact NH1-OE2 2.61Å; R31-E37 IonicContact NH2-OE1 2.75Å; R31-E37 PolarHBondContact NH2-OE1 3.11Å; R31-E37 IonicContact NH2-OE2 3.54Å; Y33-E37 WeakPolarHBondContact CA-OE2 3.46Å; Y33-E37 HydrophobicContact CD1-CB 4.48Å; D34-E37 HydrophobicContact CB-CG 4.13Å; D34-E37 PolarHBondContact N-OE2 3.44Å; D34-E37 WeakPolarHBondContact O-CB 3.33Å; D34-E37 PolarHBondContact O-N 2.89Å; R35-E37 VanDerWaalsContact C-N 3.33Å; E37-D39 VanDerWaalsContact C-N 3.26Å; E37-D39 PolarHBondContact O-N 3.4Å; E37-A40 HydrophobicContact CB-CB 4Å; E37-A40 WeakPolarHBondContact O-CB 3.5Å; E37-A40 PolarHBondContact O-N 2.98Å; E37-A40 VanDerWaalsContact O-N 3.1Å; E37-W41 PolarHBondContact O-N 3.24Å
38I93.5Very high97.1Very high98 Ų9871.4 Ų71.450%0.50335%0.353SS..Hα-helixtrans-57.3-41.6176.5-62.6173.7000111W8 W41 S42W8-I38 HydrophobicContact CH2-CG1 4.46Å; I38-W41 PolarHBondContact O-N 3.06Å; I38-S42 WeakPolarHBondContact O-CB 3.4Å; I38-S42 PolarHBondContact O-N 3.45Å; I38-S42 PolarHBondContact O-OG 3.09Å
39D96.2Very high97.1Very high121 Ų12172.5 Ų72.565%0.64737%0.372SS*.Hα-helixtrans-69.4-35.1177.6-68.8-20.3000111.8E37 S42 N43E37-D39 VanDerWaalsContact C-N 3.26Å; E37-D39 PolarHBondContact O-N 3.4Å; D39-S42 PolarHBondContact O-N 2.92Å; D39-N43 WeakPolarHBondContact O-CB 3.28Å; D39-N43 VanDerWaalsContact O-CG 3.23Å; D39-N43 PolarHBondContact O-N 3.36Å; D39-N43 PolarHBondContact O-ND2 3.33Å
40A97.2Very high97.1Very high28 Ų2868.1 Ų68.123%0.23135%0.352CS..Hα-helixtrans-64.2-45.5176.100000110.9Y33 E37 N43 D44Y33-A40 HydrophobicContact CD1-CB 4.35Å; Y33-A40 HydrophobicContact CE1-CB 4.47Å; E37-A40 HydrophobicContact CB-CB 4Å; E37-A40 WeakPolarHBondContact O-CB 3.5Å; E37-A40 PolarHBondContact O-N 2.98Å; E37-A40 VanDerWaalsContact O-N 3.1Å; A40-N43 PolarHBondContact O-N 3.49Å; A40-D44 PolarHBondContact O-N 3.41Å
41W97.7Very high97.1Very high22 Ų2273.8 Ų73.88%0.08338%0.378CS..Hα-helixtrans-61.1-46172.5165.7-126.8000111.7W8 Y33 E37 I38 N43 D44 K45 L48 L55 Y57W8-W41 HydrophobicContact CH2-CB 3.74Å; W8-W41 AromaticContact CH2-CD1 3.75Å; W8-W41 AromaticContact CH2-CG 3.99Å; W8-W41 HydrophobicContact CH2-CG 3.99Å; W8-W41 HydrophobicContact CZ2-CB 4.44Å; W8-W41 AromaticContact CZ2-CD1 3.68Å; W8-W41 HydrophobicContact CZ2-CG 4.2Å; W8-W41 HydrophobicContact CZ3-CB 4.3Å; Y33-W41 HydrophobicContact CD1-CB 3.97Å; Y33-W41 HydrophobicContact CE1-CB 4.07Å; Y33-W41 HydrophobicContact CE2-CE3 4.2Å; Y33-W41 HydrophobicContact CG-CB 4.31Å; E37-W41 PolarHBondContact O-N 3.24Å; I38-W41 PolarHBondContact O-N 3.06Å; W41-N43 PolarHBondContact O-N 2.96Å; W41-D44 HydrophobicContact CE3-CB 4.35Å; W41-D44 PolarHBondContact O-N 3.19Å; W41-D44 VanDerWaalsContact O-N 3.07Å; W41-K45 HydrophobicContact CD2-CB 4.21Å; W41-K45 HydrophobicContact CE3-CB 4.18Å; W41-K45 HydrophobicContact CH2-CB 3.77Å; W41-K45 HydrophobicContact CH2-CD 4.37Å; W41-K45 HydrophobicContact CH2-CG 3.69Å; W41-K45 HydrophobicContact CZ2-CB 3.78Å; W41-K45 HydrophobicContact CZ2-CD 3.66Å; W41-K45 HydrophobicContact CZ2-CG 3.5Å; W41-K45 HydrophobicContact CZ3-CB 3.97Å; W41-K45 HydrophobicContact CZ3-CG 4.4Å; W41-K45 WeakPolarHBondContact O-CB 3.38Å; W41-K45 PolarHBondContact O-N 3.35Å; W41-L48 HydrophobicContact CZ3-CD1 4.21Å; W41-L55 HydrophobicContact CD2-CD1 3.71Å; W41-L55 HydrophobicContact CD2-CD2 4.31Å; W41-L55 HydrophobicContact CD2-CG 3.93Å; W41-L55 HydrophobicContact CE3-CD1 4.25Å; W41-L55 HydrophobicContact CE3-CD2 4.03Å; W41-L55 HydrophobicContact CE3-CG 4.12Å; W41-L55 HydrophobicContact CG-CD1 3.84Å; W41-L55 HydrophobicContact CH2-CD2 4.22Å; W41-L55 HydrophobicContact CH2-CG 4.02Å; W41-L55 HydrophobicContact CZ2-CD1 4.36Å; W41-L55 HydrophobicContact CZ2-CD2 4.5Å; W41-L55 HydrophobicContact CZ2-CG 3.81Å; W41-L55 HydrophobicContact CZ3-CD2 3.98Å; W41-L55 HydrophobicContact CZ3-CG 4.17Å; W41-Y57 HydrophobicContact CE3-CE1 4.44Å; W41-Y57 HydrophobicContact CH2-CD1 4.42Å; W41-Y57 AromaticContact CZ3-CD1 3.97Å; W41-Y57 HydrophobicContact CZ3-CD1 3.97Å; W41-Y57 AromaticContact CZ3-CE1 3.89Å; W41-Y57 HydrophobicContact CZ3-CE1 3.89Å
42S96.3Very high97.1Very high63 Ų6378.3 Ų78.344%0.44140%0.4SS..Hα-helixtrans-58.2-36.9179.3-60.30000112.2I38 D39I38-S42 WeakPolarHBondContact O-CB 3.4Å; I38-S42 PolarHBondContact O-N 3.45Å; I38-S42 PolarHBondContact O-OG 3.09Å; D39-S42 PolarHBondContact O-N 2.92Å
43N96.7Very high97.2Very high96 Ų9678.7 Ų78.751%0.51340%0.401SS..Hα-helixtrans-71.3-35.8175.6-76.7-39.4000113.6D39 A40 W41 K47D39-N43 WeakPolarHBondContact O-CB 3.28Å; D39-N43 VanDerWaalsContact O-CG 3.23Å; D39-N43 PolarHBondContact O-N 3.36Å; D39-N43 PolarHBondContact O-ND2 3.33Å; A40-N43 PolarHBondContact O-N 3.49Å; W41-N43 PolarHBondContact O-N 2.96Å; N43-K47 WeakPolarHBondContact O-CD 3.5Å; N43-K47 WeakPolarHBondContact O-CE 3.25Å; N43-K47 WeakPolarHBondContact O-CG 3.48Å; N43-K47 PolarHBondContact O-NZ 2.7Å
44D97.1Very high97.2Very high48 Ų4882.2 Ų82.226%0.25742%0.419SS..Hα-helixtrans-79.5-35.7-179.8-74.5-9.9000112.6Y33 A40 W41 F46 K47 L48Y33-D44 WeakPolarHBondContact CE1-OD2 3.49Å; Y33-D44 PolarHBondContact OH-OD2 3.24Å; A40-D44 PolarHBondContact O-N 3.41Å; W41-D44 HydrophobicContact CE3-CB 4.35Å; W41-D44 PolarHBondContact O-N 3.19Å; W41-D44 VanDerWaalsContact O-N 3.07Å; D44-F46 VanDerWaalsContact C-N 3.29Å; D44-F46 PolarHBondContact O-N 3.4Å; D44-K47 PolarHBondContact O-N 2.85Å; D44-L48 HydrophobicContact CB-CD1 4.26Å; D44-L48 HydrophobicContact CB-CG 4.45Å; D44-L48 WeakPolarHBondContact O-CG 3.36Å; D44-L48 PolarHBondContact O-N 3.06Å
45K97.7Very high97.2Very high63 Ų6380.3 Ų80.327%0.27441%0.409SS..THydrogen-bonded Turntrans-44.1-48.3-166.4179.9170.7-177.2177.90114.1W41 P53W41-K45 HydrophobicContact CD2-CB 4.21Å; W41-K45 HydrophobicContact CE3-CB 4.18Å; W41-K45 HydrophobicContact CH2-CB 3.77Å; W41-K45 HydrophobicContact CH2-CD 4.37Å; W41-K45 HydrophobicContact CH2-CG 3.69Å; W41-K45 HydrophobicContact CZ2-CB 3.78Å; W41-K45 HydrophobicContact CZ2-CD 3.66Å; W41-K45 HydrophobicContact CZ2-CG 3.5Å; W41-K45 HydrophobicContact CZ3-CB 3.97Å; W41-K45 HydrophobicContact CZ3-CG 4.4Å; W41-K45 WeakPolarHBondContact O-CB 3.38Å; W41-K45 PolarHBondContact O-N 3.35Å; K45-P53 HydrophobicContact CD-CB 4.46Å; K45-P53 WeakPolarHBondContact CE-O 3.31Å; K45-P53 HydrophobicContact CG-CB 3.61Å; K45-P53 WeakPolarHBondContact O-CB 3.49Å
46F97.4Very high97.4Very high154 Ų15475.7 Ų75.768%0.67539%0.392SS*.THydrogen-bonded Turntrans-98.93.3-176.4-57.5-71.8000114.1D44 P53D44-F46 VanDerWaalsContact C-N 3.29Å; D44-F46 PolarHBondContact O-N 3.4Å; F46-P53 HydrophobicContact CD1-CB 4.21Å; F46-P53 HydrophobicContact CD1-CG 3.87Å; F46-P53 HydrophobicContact CE1-CB 4.16Å; F46-P53 HydrophobicContact CE1-CG 4.04Å
47K97.6Very high97.5Very high159 Ų15969.1 Ų69.169%0.69136%0.357SS*.THydrogen-bonded Turntrans-105.3-11.8-178.8-61.2-178.5-168.5160.20113.7N43 D44 G49N43-K47 WeakPolarHBondContact O-CD 3.5Å; N43-K47 WeakPolarHBondContact O-CE 3.25Å; N43-K47 WeakPolarHBondContact O-CG 3.48Å; N43-K47 PolarHBondContact O-NZ 2.7Å; D44-K47 PolarHBondContact O-N 2.85Å; K47-G49 VanDerWaalsContact C-N 3.27Å; K47-G49 PolarHBondContact O-N 2.9Å
48L97.5Very high97.6Very high30 Ų3066.8 Ų66.816%0.15735%0.346CS..SBendtrans-77.8-9.7179.3-67.1169.9000113.4W41 D44 L50 Y57 I59 K64W41-L48 HydrophobicContact CZ3-CD1 4.21Å; D44-L48 HydrophobicContact CB-CD1 4.26Å; D44-L48 HydrophobicContact CB-CG 4.45Å; D44-L48 WeakPolarHBondContact O-CG 3.36Å; D44-L48 PolarHBondContact O-N 3.06Å; L48-L50 HydrophobicContact CB-CD1 4.1Å; L48-L50 HydrophobicContact CB-CG 3.88Å; L48-L50 HydrophobicContact CD1-CD1 4.1Å; L48-Y57 HydrophobicContact CD1-CD1 3.88Å; L48-Y57 HydrophobicContact CD1-CD2 4.44Å; L48-Y57 HydrophobicContact CD1-CE1 3.49Å; L48-Y57 VanDerWaalsContact CD1-CE1 3.49Å; L48-Y57 HydrophobicContact CD1-CE2 4.11Å; L48-Y57 HydrophobicContact CD1-CG 4.34Å; L48-I59 HydrophobicContact CB-CD1 4.39Å; L48-I59 HydrophobicContact CD2-CD1 4.17Å; L48-K64 WeakPolarHBondContact O-CD 3.45Å; L48-K64 WeakPolarHBondContact O-CE 3.4Å; L48-K64 PolarHBondContact O-NZ 2.92Å
49G97.8Very high97.9Very high48 Ų4863.5 Ų63.550%0.49533%0.329SS..  trans69.533.6-176.300000113.2K47 K64K47-G49 VanDerWaalsContact C-N 3.27Å; K47-G49 PolarHBondContact O-N 2.9Å; G49-K64 VanDerWaalsContact O-CD 3.23Å; G49-K64 WeakPolarHBondContact O-CD 3.29Å
50L98.3Very high98Very high15 Ų1559.5 Ų59.58%0.07931%0.307CS..  trans-80.4132174.4-57.5170000109.3L48 F52 P53 Y57 K64 T66L48-L50 HydrophobicContact CB-CD1 4.1Å; L48-L50 HydrophobicContact CB-CG 3.88Å; L48-L50 HydrophobicContact CD1-CD1 4.1Å; L50-F52 VanDerWaalsContact C-N 3.34Å; L50-P53 HydrophobicContact CB-CB 4.44Å; L50-P53 HydrophobicContact CB-CG 4.2Å; L50-P53 WeakPolarHBondContact O-CD 3.48Å; L50-P53 WeakPolarHBondContact O-CG 3.3Å; L50-Y57 HydrophobicContact CD1-CD1 4.33Å; L50-Y57 HydrophobicContact CD1-CG 4.25Å; L50-K64 HydrophobicContact CD2-CB 4.16Å; L50-T66 HydrophobicContact CB-CG2 4.24Å; L50-T66 HydrophobicContact CD1-CG2 3.86Å; L50-T66 HydrophobicContact CD2-CG2 3.99Å; L50-T66 HydrophobicContact CG-CG2 4.24Å
51E98.4Very high97.9Very high174 Ų17460.7 Ų60.781%0.81332%0.323SS*.SBendtrans-67.3-36175.3-66.9-174.3-93.600112.2P53E51-P53 WeakPolarHBondContact O-CD 3.27Å
52F98.5Very high97.9Very high156 Ų15667.6 Ų67.668%0.68436%0.361SS*.SBendtrans-123.476.5175.7-61-89000110.5L50 N54 T66L50-F52 VanDerWaalsContact C-N 3.34Å; F52-N54 PolarHBondContact O-N 2.86Å; F52-N54 VanDerWaalsContact O-N 3.09Å; F52-T66 WeakPolarHBondContact O-CB 3.35Å; F52-T66 WeakPolarHBondContact O-CG2 3.31Å; F52-T66 PolarHBondContact O-OG1 3.18Å
53P98.4Very high98Very high34 Ų3469.1 Ų69.122%0.22136%0.36CS..  trans-55.2112.7-172.6-28.536.3000114.4K45 F46 L50 E51K45-P53 HydrophobicContact CD-CB 4.46Å; K45-P53 WeakPolarHBondContact CE-O 3.31Å; K45-P53 HydrophobicContact CG-CB 3.61Å; K45-P53 WeakPolarHBondContact O-CB 3.49Å; F46-P53 HydrophobicContact CD1-CB 4.21Å; F46-P53 HydrophobicContact CD1-CG 3.87Å; F46-P53 HydrophobicContact CE1-CB 4.16Å; F46-P53 HydrophobicContact CE1-CG 4.04Å; L50-P53 HydrophobicContact CB-CB 4.44Å; L50-P53 HydrophobicContact CB-CG 4.2Å; L50-P53 WeakPolarHBondContact O-CD 3.48Å; L50-P53 WeakPolarHBondContact O-CG 3.3Å; E51-P53 WeakPolarHBondContact O-CD 3.27Å
54N98.7Very high98Very high73 Ų7368.2 Ų68.239%0.3935%0.352SS..  trans-157.8170.6-177.6-150.2-9.4000111.9F52 T66F52-N54 PolarHBondContact O-N 2.86Å; F52-N54 VanDerWaalsContact O-N 3.09Å; N54-T66 HydrophobicContact CB-CG2 4.37Å
55L98.6Very high98.1Very high14 Ų1467.6 Ų67.67%0.07335%0.348CS..SBendtrans-112.4133.4167.1-70.5171.3000109.4Y7 W8 Y33 W41 Y57Y7-L55 HydrophobicContact CD2-CB 3.89Å; Y7-L55 HydrophobicContact CE2-CB 4.17Å; W8-L55 HydrophobicContact CD2-CD1 3.92Å; W8-L55 HydrophobicContact CG-CD1 4.33Å; W8-L55 HydrophobicContact CH2-CD1 4.24Å; W8-L55 HydrophobicContact CZ2-CD1 3.58Å; Y33-L55 HydrophobicContact CD2-CD1 4.34Å; Y33-L55 HydrophobicContact CD2-CD2 4.12Å; Y33-L55 HydrophobicContact CE2-CD2 3.88Å; W41-L55 HydrophobicContact CD2-CD1 3.71Å; W41-L55 HydrophobicContact CD2-CD2 4.31Å; W41-L55 HydrophobicContact CD2-CG 3.93Å; W41-L55 HydrophobicContact CE3-CD1 4.25Å; W41-L55 HydrophobicContact CE3-CD2 4.03Å; W41-L55 HydrophobicContact CE3-CG 4.12Å; W41-L55 HydrophobicContact CG-CD1 3.84Å; W41-L55 HydrophobicContact CH2-CD2 4.22Å; W41-L55 HydrophobicContact CH2-CG 4.02Å; W41-L55 HydrophobicContact CZ2-CD1 4.36Å; W41-L55 HydrophobicContact CZ2-CD2 4.5Å; W41-L55 HydrophobicContact CZ2-CG 3.81Å; W41-L55 HydrophobicContact CZ3-CD2 3.98Å; W41-L55 HydrophobicContact CZ3-CG 4.17Å; L55-Y57 HydrophobicContact CD2-CD1 3.59Å; L55-Y57 HydrophobicContact CD2-CE1 3.72Å
56P98.9Very high98.2Very high3 Ų365.2 Ų65.22%0.01934%0.339CS..SBendcis-74.1157.1-1.730.5-33.2000113.4G6 Y7 V14 T66 I71G6-P56 CarbonylContact O-C 3.59Å; G6-P56 WeakPolarHBondContact O-CA 3.35Å; G6-P56 WeakPolarHBondContact O-CB 3.49Å; Y7-P56 HydrophobicContact CD2-CB 3.58Å; Y7-P56 HydrophobicContact CD2-CG 4.16Å; Y7-P56 HydrophobicContact CE2-CB 4.24Å; Y7-P56 HydrophobicContact CE2-CG 4.33Å; Y7-P56 HydrophobicContact CG-CB 4.19Å; V14-P56 HydrophobicContact CB-CB 4.37Å; V14-P56 HydrophobicContact CG2-CB 3.93Å; V14-P56 HydrophobicContact CG2-CG 4.29Å; P56-T66 WeakPolarHBondContact O-CA 3.42Å; P56-I71 HydrophobicContact CB-CD1 4.08Å; P56-I71 HydrophobicContact CG-CD1 4.03Å
57Y98.9Very high98.2Very high0 Ų063.3 Ų63.30%033%0.332CS..EExtended strand (participates in β ladder)trans-119.9155.516564.6-105.9000110.6K4 G6 Y33 W41 L48 L50 L55 I59 L65K4-Y57 HydrophobicContact CD-CE2 4.36Å; K4-Y57 HydrophobicContact CG-CE2 4.34Å; G6-Y57 VanDerWaalsContact CA-CZ 3.44Å; G6-Y57 PolarHBondContact N-O 3.07Å; G6-Y57 PolarHBondContact O-N 3Å; Y33-Y57 AromaticContact CE2-CE1 3.84Å; Y33-Y57 HydrophobicContact CE2-CE1 3.84Å; Y33-Y57 PolarHBondContact OH-OH 3.21Å; W41-Y57 HydrophobicContact CE3-CE1 4.44Å; W41-Y57 HydrophobicContact CH2-CD1 4.42Å; W41-Y57 AromaticContact CZ3-CD1 3.97Å; W41-Y57 HydrophobicContact CZ3-CD1 3.97Å; W41-Y57 AromaticContact CZ3-CE1 3.89Å; W41-Y57 HydrophobicContact CZ3-CE1 3.89Å; L48-Y57 HydrophobicContact CD1-CD1 3.88Å; L48-Y57 HydrophobicContact CD1-CD2 4.44Å; L48-Y57 HydrophobicContact CD1-CE1 3.49Å; L48-Y57 VanDerWaalsContact CD1-CE1 3.49Å; L48-Y57 HydrophobicContact CD1-CE2 4.11Å; L48-Y57 HydrophobicContact CD1-CG 4.34Å; L50-Y57 HydrophobicContact CD1-CD1 4.33Å; L50-Y57 HydrophobicContact CD1-CG 4.25Å; L55-Y57 HydrophobicContact CD2-CD1 3.59Å; L55-Y57 HydrophobicContact CD2-CE1 3.72Å; Y57-I59 HydrophobicContact CD2-CD1 4.13Å; Y57-I59 HydrophobicContact CD2-CG1 4.16Å; Y57-I59 HydrophobicContact CE2-CD1 4.21Å; Y57-L65 CarbonylContact C-O 3.52Å; Y57-L65 VanDerWaalsContact CA-O 3.26Å; Y57-L65 WeakPolarHBondContact CA-O 3.39Å
58Y98.9Very high98.3Very high3 Ų356.5 Ų56.51%0.01231%0.305CS..EExtended strand (participates in β ladder)trans-137.3128.3174.6-172.8-99.5000109.9P3 K4 L5 D60 L65 I71 Y74 I75P3-Y58 HydrophobicContact CB-CE1 3.97Å; P3-Y58 HydrophobicContact CB-CE2 3.7Å; P3-Y58 WeakPolarHBondContact CB-OH 3.47Å; P3-Y58 VanDerWaalsContact CG-OH 3.31Å; P3-Y58 WeakPolarHBondContact CG-OH 3.43Å; K4-Y58 CarbonylContact O-C 3.59Å; K4-Y58 VanDerWaalsContact O-CA 3.32Å; K4-Y58 WeakPolarHBondContact O-CA 3.29Å; L5-Y58 HydrophobicContact CB-CD2 4.35Å; L5-Y58 HydrophobicContact CD1-CD2 4.1Å; Y58-D60 HydrophobicContact CD1-CB 4.37Å; Y58-D60 HydrophobicContact CE1-CB 3.77Å; Y58-L65 PolarHBondContact N-O 3.15Å; Y58-L65 PolarHBondContact O-N 2.93Å; Y58-I71 HydrophobicContact CD2-CG2 4.13Å; Y58-I71 HydrophobicContact CG-CG2 3.93Å; Y58-Y74 HydrophobicContact CD1-CD1 4.17Å; Y58-Y74 HydrophobicContact CD1-CE1 4.27Å; Y58-Y74 AromaticContact CE1-CD1 3.94Å; Y58-Y74 HydrophobicContact CE1-CD1 3.94Å; Y58-Y74 AromaticContact CE1-CE1 3.78Å; Y58-Y74 HydrophobicContact CE1-CE1 3.78Å; Y58-I75 HydrophobicContact CD2-CD1 4.47Å; Y58-I75 HydrophobicContact CE2-CD1 4.06Å; Y58-I75 HydrophobicContact CE2-CG1 4.49Å
59I98.6Very high98.4Very high30 Ų3057 Ų5715%0.15431%0.307CS..EExtended strand (participates in β ladder)trans-123.7114.5-177.8-59.4174.5000108.5P3 K4 L48 Y57 K64P3-I59 CarbonylContact C-O 3.51Å; P3-I59 VanDerWaalsContact CA-O 3.23Å; P3-I59 WeakPolarHBondContact CA-O 3.4Å; K4-I59 HydrophobicContact CB-CB 4.44Å; K4-I59 PolarHBondContact N-O 2.8Å; K4-I59 PolarHBondContact O-N 2.96Å; L48-I59 HydrophobicContact CB-CD1 4.39Å; L48-I59 HydrophobicContact CD2-CD1 4.17Å; Y57-I59 HydrophobicContact CD2-CD1 4.13Å; Y57-I59 HydrophobicContact CD2-CG1 4.16Å; Y57-I59 HydrophobicContact CE2-CD1 4.21Å; I59-K64 HydrophobicContact CG1-CG 4.25Å; I59-K64 HydrophobicContact CG2-CG 4.23Å
60D98.1Very high98.4Very high36 Ų3656.7 Ų56.719%0.19330%0.299CS..EExtended strand (participates in β ladder)trans-120.590.7177.4-171-2.7000108.6P3 Y58 D62 F63 Y74 K78P3-D60 HydrophobicContact CB-CB 4.2Å; P3-D60 HydrophobicContact CG-CB 4.21Å; Y58-D60 HydrophobicContact CD1-CB 4.37Å; Y58-D60 HydrophobicContact CE1-CB 3.77Å; D60-D62 PolarHBondContact O-N 2.93Å; D60-F63 PolarHBondContact N-O 3.36Å; D60-F63 WeakPolarHBondContact O-CB 3.43Å; D60-F63 PolarHBondContact O-N 3.5Å; D60-F63 VanDerWaalsContact O-N 3.08Å; D60-Y74 HydrophobicContact CB-CE1 4.46Å; D60-Y74 PolarHBondContact OD2-OH 3.44Å; D60-K78 IonicContact OD2-NZ 2.82Å; D60-K78 PolarHBondContact OD2-NZ 3.42Å
61G96.7Very high98.4Very high54 Ų5456 Ų5656%0.55730%0.295SS*.THydrogen-bonded Turntrans62-123.7-170.300000112F63G61-F63 VanDerWaalsContact C-N 3.3Å
62D96.4Very high98.5Very high167 Ų16747.8 Ų47.889%0.89326%0.257SS*.THydrogen-bonded Turntrans-80.8-12.6177.6-64.9-33.5000112.9D60D60-D62 PolarHBondContact O-N 2.93Å
63F98Very high98.5Very high94 Ų9443.3 Ų43.341%0.41224%0.236SC..EExtended strand (participates in β ladder)trans-86.6126.5-179.2-172.8-116.9000111.1D60 G61 L65 Y74D60-F63 PolarHBondContact N-O 3.36Å; D60-F63 WeakPolarHBondContact O-CB 3.43Å; D60-F63 PolarHBondContact O-N 3.5Å; D60-F63 VanDerWaalsContact O-N 3.08Å; G61-F63 VanDerWaalsContact C-N 3.3Å; F63-L65 HydrophobicContact CD1-CD1 4.41Å; F63-L65 HydrophobicContact CD1-CG 4.31Å; F63-L65 HydrophobicContact CE1-CD1 3.45Å; F63-L65 VanDerWaalsContact CE1-CD1 3.45Å; F63-L65 HydrophobicContact CE1-CD2 4.09Å; F63-L65 HydrophobicContact CE1-CG 3.55Å; F63-L65 HydrophobicContact CE2-CD2 4.39Å; F63-L65 HydrophobicContact CZ-CD1 3.85Å; F63-L65 HydrophobicContact CZ-CD2 3.69Å; F63-L65 HydrophobicContact CZ-CG 3.7Å; F63-Y74 HydrophobicContact CD1-CD2 4.43Å; F63-Y74 AromaticContact CD1-CE1 3.95Å; F63-Y74 HydrophobicContact CD1-CE1 3.95Å; F63-Y74 AromaticContact CD1-CE2 3.79Å; F63-Y74 HydrophobicContact CD1-CE2 3.79Å; F63-Y74 AromaticContact CD1-CZ 3.5Å; F63-Y74 VanDerWaalsContact CD1-CZ 3.5Å; F63-Y74 HydrophobicContact CE1-CD1 4.19Å; F63-Y74 AromaticContact CE1-CD2 3.62Å; F63-Y74 HydrophobicContact CE1-CD2 3.62Å; F63-Y74 AromaticContact CE1-CE1 3.97Å; F63-Y74 HydrophobicContact CE1-CE1 3.97Å; F63-Y74 AromaticContact CE1-CE2 3.35Å; F63-Y74 HydrophobicContact CE1-CE2 3.35Å; F63-Y74 HydrophobicContact CE1-CG 4.01Å; F63-Y74 AromaticContact CE1-CZ 3.53Å; F63-Y74 HydrophobicContact CZ-CD2 4.35Å; F63-Y74 HydrophobicContact CZ-CE2 4.24Å
64K98.6Very high98.5Very high78 Ų7844.4 Ų44.434%0.33924%0.236SC..EExtended strand (participates in β ladder)trans-133.2120.8-168.8-61.6178.3-175.4-177.80110.8L48 G49 L50 I59L48-K64 WeakPolarHBondContact O-CD 3.45Å; L48-K64 WeakPolarHBondContact O-CE 3.4Å; L48-K64 PolarHBondContact O-NZ 2.92Å; G49-K64 VanDerWaalsContact O-CD 3.23Å; G49-K64 WeakPolarHBondContact O-CD 3.29Å; L50-K64 HydrophobicContact CD2-CB 4.16Å; I59-K64 HydrophobicContact CG1-CG 4.25Å; I59-K64 HydrophobicContact CG2-CG 4.23Å
65L98.7Very high98.5Very high35 Ų3541 Ų4118%0.18322%0.218CC..EExtended strand (participates in β ladder)trans-121.1150.6-179.3-72178000111.9Y57 Y58 F63 I71 Y74Y57-L65 CarbonylContact C-O 3.52Å; Y57-L65 VanDerWaalsContact CA-O 3.26Å; Y57-L65 WeakPolarHBondContact CA-O 3.39Å; Y58-L65 PolarHBondContact N-O 3.15Å; Y58-L65 PolarHBondContact O-N 2.93Å; F63-L65 HydrophobicContact CD1-CD1 4.41Å; F63-L65 HydrophobicContact CD1-CG 4.31Å; F63-L65 HydrophobicContact CE1-CD1 3.45Å; F63-L65 VanDerWaalsContact CE1-CD1 3.45Å; F63-L65 HydrophobicContact CE1-CD2 4.09Å; F63-L65 HydrophobicContact CE1-CG 3.55Å; F63-L65 HydrophobicContact CE2-CD2 4.39Å; F63-L65 HydrophobicContact CZ-CD1 3.85Å; F63-L65 HydrophobicContact CZ-CD2 3.69Å; F63-L65 HydrophobicContact CZ-CG 3.7Å; L65-I71 HydrophobicContact CB-CG1 3.97Å; L65-Y74 HydrophobicContact CD1-CD1 4.06Å; L65-Y74 HydrophobicContact CD1-CD2 4.37Å; L65-Y74 HydrophobicContact CD1-CG 3.77Å
66T98.9Very high98.5Very high13 Ų1340.4 Ų40.48%0.0822%0.215CC..EExtended strand (participates in β ladder)trans-124.5-172.2157.263.10000108.2L50 F52 N54 P56L50-T66 HydrophobicContact CB-CG2 4.24Å; L50-T66 HydrophobicContact CD1-CG2 3.86Å; L50-T66 HydrophobicContact CD2-CG2 3.99Å; L50-T66 HydrophobicContact CG-CG2 4.24Å; F52-T66 WeakPolarHBondContact O-CB 3.35Å; F52-T66 WeakPolarHBondContact O-CG2 3.31Å; F52-T66 PolarHBondContact O-OG1 3.18Å; N54-T66 HydrophobicContact CB-CG2 4.37Å; P56-T66 WeakPolarHBondContact O-CA 3.42Å
67Q98.8Very high98.5Very high114 Ų11444.7 Ų44.753%0.53324%0.238SC..SBendtrans68.7111.4-170.3-60.1-70.2-18.100112.4M69 A70 I71Q67-M69 PolarHBondContact O-N 3.39Å; Q67-M69 VanDerWaalsContact O-N 3.11Å; Q67-A70 HydrophobicContact CB-CB 4Å; Q67-A70 PolarHBondContact O-N 2.69Å; Q67-I71 WeakPolarHBondContact O-CG1 3.33Å; Q67-I71 PolarHBondContact O-N 2.59Å
68S98.8Very high98.5Very high16 Ų1649.1 Ų49.111%0.11226%0.257CS..Hα-helixtrans-52-39.9-177.553.40000112.9I71 I72S68-I71 PolarHBondContact O-N 3.44Å; S68-I72 PolarHBondContact O-N 3.08Å
69M98.8Very high98.4Very high40 Ų4051.8 Ų51.820%0.19727%0.269CS..Hα-helixtrans-71.5-35.3179.3-61.1-44.3-57.500113.3Q67 I71 I72 R73 E96 L100 M154Q67-M69 PolarHBondContact O-N 3.39Å; Q67-M69 VanDerWaalsContact O-N 3.11Å; M69-I71 VanDerWaalsContact C-N 3.35Å; M69-I72 HydrophobicContact CE-CG2 3.86Å; M69-I72 WeakPolarHBondContact O-CG2 3.45Å; M69-I72 HydrophobicContact SD-CG2 4.33Å; M69-R73 VanDerWaalsContact O-CB 3.23Å; M69-R73 WeakPolarHBondContact O-CB 3.35Å; M69-R73 WeakPolarHBondContact O-CD 3.26Å; M69-R73 WeakPolarHBondContact O-CG 3.01Å; M69-R73 PolarHBondContact O-N 3.07Å; M69-R73 VanDerWaalsContact O-N 3.14Å; M69-E96 HydrophobicContact CE-CG 3.24Å; M69-E96 VanDerWaalsContact CE-OE1 3.29Å; M69-E96 WeakPolarHBondContact CE-OE1 3.21Å; M69-L100 HydrophobicContact CE-CD1 4.32Å; M69-L100 HydrophobicContact CG-CD1 4.24Å; M69-L100 HydrophobicContact SD-CD1 4.21Å; M69-L100 HydrophobicContact SD-CD2 4.08Å; M69-M154 HydrophobicContact CE-CE 3.53Å; M69-M154 HydrophobicContact CE-SD 3.76Å; M69-M154 HydrophobicContact SD-CE 3.98Å
70A98.8Very high98.4Very high41 Ų4157.4 Ų57.434%0.33930%0.299SS..Hα-helixtrans-67.3-40.7173.500000110.8Q67 Y74Q67-A70 HydrophobicContact CB-CB 4Å; Q67-A70 PolarHBondContact O-N 2.69Å; A70-Y74 VanDerWaalsContact O-CB 3.26Å; A70-Y74 WeakPolarHBondContact O-CB 3.02Å; A70-Y74 PolarHBondContact O-N 2.78Å
71I98.9Very high98.4Very high0 Ų056.9 Ų56.90%030%0.296CS..Hα-helixtrans-63.4-52.6179.2-65.2166.7000111.3L5 T17 P56 Y58 L65 Q67 S68 M69 R73 Y74 I75L5-I71 HydrophobicContact CD1-CG2 4.37Å; T17-I71 HydrophobicContact CG2-CG2 3.92Å; P56-I71 HydrophobicContact CB-CD1 4.08Å; P56-I71 HydrophobicContact CG-CD1 4.03Å; Y58-I71 HydrophobicContact CD2-CG2 4.13Å; Y58-I71 HydrophobicContact CG-CG2 3.93Å; L65-I71 HydrophobicContact CB-CG1 3.97Å; Q67-I71 WeakPolarHBondContact O-CG1 3.33Å; Q67-I71 PolarHBondContact O-N 2.59Å; S68-I71 PolarHBondContact O-N 3.44Å; M69-I71 VanDerWaalsContact C-N 3.35Å; I71-R73 VanDerWaalsContact C-N 3.31Å; I71-R73 PolarHBondContact O-N 3.34Å; I71-Y74 PolarHBondContact O-N 2.84Å; I71-I75 HydrophobicContact CG2-CD1 4Å; I71-I75 WeakPolarHBondContact O-CG1 3.48Å; I71-I75 PolarHBondContact O-N 2.93Å; I71-I75 VanDerWaalsContact O-N 3.1Å
72I98.9Very high98.5Very high2 Ų255.1 Ų55.11%0.0127%0.274CS..Hα-helixtrans-64.4-38.5-178.7-164175.6000111.6P16 L20 S68 M69 I75 A76 H150 M154P16-I72 HydrophobicContact CB-CD1 3.77Å; L20-I72 HydrophobicContact CD2-CD1 4.44Å; L20-I72 HydrophobicContact CD2-CG1 3.6Å; S68-I72 PolarHBondContact O-N 3.08Å; M69-I72 HydrophobicContact CE-CG2 3.86Å; M69-I72 WeakPolarHBondContact O-CG2 3.45Å; M69-I72 HydrophobicContact SD-CG2 4.33Å; I72-I75 PolarHBondContact O-N 3.47Å; I72-A76 WeakPolarHBondContact O-CB 3.37Å; I72-A76 PolarHBondContact O-N 2.88Å; I72-H150 HydrophobicContact CD1-CB 3.9Å; I72-H150 HydrophobicContact CG1-CB 3.91Å; I72-M154 HydrophobicContact CD1-CG 4.06Å
73R98.9Very high98.5Very high63 Ų6347.8 Ų47.824%0.23824%0.238CC..Hα-helixtrans-68.1-37.3176.6-70.1174.769.489.52.4111.9M69 I71 A76 D77 L82 S93 E96M69-R73 VanDerWaalsContact O-CB 3.23Å; M69-R73 WeakPolarHBondContact O-CB 3.35Å; M69-R73 WeakPolarHBondContact O-CD 3.26Å; M69-R73 WeakPolarHBondContact O-CG 3.01Å; M69-R73 PolarHBondContact O-N 3.07Å; M69-R73 VanDerWaalsContact O-N 3.14Å; I71-R73 VanDerWaalsContact C-N 3.31Å; I71-R73 PolarHBondContact O-N 3.34Å; R73-A76 PolarHBondContact O-N 3.34Å; R73-D77 WeakPolarHBondContact O-CB 3.46Å; R73-D77 PolarHBondContact O-N 3.33Å; R73-L82 HydrophobicContact CB-CD2 4.11Å; R73-L82 HydrophobicContact CG-CD2 4.22Å; R73-S93 PolarHBondContact NH1-OG 3.2Å; R73-S93 PolarHBondContact NH2-OG 3.29Å; R73-E96 WeakPolarHBondContact CD-OE2 3.45Å; R73-E96 WeakPolarHBondContact CG-OE2 3.25Å; R73-E96 IonicContact CZ-OE2 3.81Å; R73-E96 IonicContact NH1-OE1 3.82Å; R73-E96 IonicContact NH1-OE2 2.84Å; R73-E96 PolarHBondContact NH1-OE2 3.04Å
74Y98.8Very high98.4Very high56 Ų5647.7 Ų47.722%0.2226%0.255CS..Hα-helixtrans-61.6-45.8175172.4-109.5000112Y58 D60 F63 L65 A70 I71 A76 D77 K78Y58-Y74 HydrophobicContact CD1-CD1 4.17Å; Y58-Y74 HydrophobicContact CD1-CE1 4.27Å; Y58-Y74 AromaticContact CE1-CD1 3.94Å; Y58-Y74 HydrophobicContact CE1-CD1 3.94Å; Y58-Y74 AromaticContact CE1-CE1 3.78Å; Y58-Y74 HydrophobicContact CE1-CE1 3.78Å; D60-Y74 HydrophobicContact CB-CE1 4.46Å; D60-Y74 PolarHBondContact OD2-OH 3.44Å; F63-Y74 HydrophobicContact CD1-CD2 4.43Å; F63-Y74 AromaticContact CD1-CE1 3.95Å; F63-Y74 HydrophobicContact CD1-CE1 3.95Å; F63-Y74 AromaticContact CD1-CE2 3.79Å; F63-Y74 HydrophobicContact CD1-CE2 3.79Å; F63-Y74 AromaticContact CD1-CZ 3.5Å; F63-Y74 VanDerWaalsContact CD1-CZ 3.5Å; F63-Y74 HydrophobicContact CE1-CD1 4.19Å; F63-Y74 AromaticContact CE1-CD2 3.62Å; F63-Y74 HydrophobicContact CE1-CD2 3.62Å; F63-Y74 AromaticContact CE1-CE1 3.97Å; F63-Y74 HydrophobicContact CE1-CE1 3.97Å; F63-Y74 AromaticContact CE1-CE2 3.35Å; F63-Y74 HydrophobicContact CE1-CE2 3.35Å; F63-Y74 HydrophobicContact CE1-CG 4.01Å; F63-Y74 AromaticContact CE1-CZ 3.53Å; F63-Y74 HydrophobicContact CZ-CD2 4.35Å; F63-Y74 HydrophobicContact CZ-CE2 4.24Å; L65-Y74 HydrophobicContact CD1-CD1 4.06Å; L65-Y74 HydrophobicContact CD1-CD2 4.37Å; L65-Y74 HydrophobicContact CD1-CG 3.77Å; A70-Y74 VanDerWaalsContact O-CB 3.26Å; A70-Y74 WeakPolarHBondContact O-CB 3.02Å; A70-Y74 PolarHBondContact O-N 2.78Å; I71-Y74 PolarHBondContact O-N 2.84Å; Y74-A76 VanDerWaalsContact C-N 3.35Å; Y74-D77 PolarHBondContact O-N 3.48Å; Y74-K78 HydrophobicContact CD1-CD 4.44Å; Y74-K78 HydrophobicContact CE1-CD 3.74Å; Y74-K78 HydrophobicContact CE1-CG 4.44Å; Y74-K78 HydrophobicContact CE2-CD 4.26Å; Y74-K78 HydrophobicContact CE2-CG 4.22Å; Y74-K78 PolarHBondContact O-N 3.27Å
75I98.8Very high98.4Very high3 Ų346.6 Ų46.62%0.01526%0.256CS..Hα-helixtrans-62.8-44.2176.4-66.7157.9000110.3T17 L20 L21 L24 Y58 I71 I72 D77 K78 H79T17-I75 HydrophobicContact CG2-CD1 3.52Å; L20-I75 HydrophobicContact CD2-CB 4.11Å; L20-I75 HydrophobicContact CD2-CG2 3.78Å; L20-I75 HydrophobicContact CG-CG2 4.03Å; L21-I75 HydrophobicContact CD1-CD1 4.17Å; L21-I75 HydrophobicContact CD2-CD1 3.87Å; L21-I75 HydrophobicContact CD2-CG1 4.26Å; L21-I75 HydrophobicContact CD2-CG2 3.99Å; L21-I75 HydrophobicContact CG-CD1 4Å; L24-I75 HydrophobicContact CD1-CG2 3.8Å; Y58-I75 HydrophobicContact CD2-CD1 4.47Å; Y58-I75 HydrophobicContact CE2-CD1 4.06Å; Y58-I75 HydrophobicContact CE2-CG1 4.49Å; I71-I75 HydrophobicContact CG2-CD1 4Å; I71-I75 WeakPolarHBondContact O-CG1 3.48Å; I71-I75 PolarHBondContact O-N 2.93Å; I71-I75 VanDerWaalsContact O-N 3.1Å; I72-I75 PolarHBondContact O-N 3.47Å; I75-D77 VanDerWaalsContact C-N 3.34Å; I75-D77 PolarHBondContact O-N 2.87Å; I75-K78 PolarHBondContact O-N 3.43Å; I75-H79 PolarHBondContact O-ND1 2.93Å
76A98.8Very high98.4Very high0 Ų049.5 Ų49.50%028%0.277CS..Hα-helixtrans-61.3-39.8174.800000112.4L20 I72 R73 Y74 H79 N80 M81 L82 H150L20-A76 HydrophobicContact CD2-CB 4.28Å; I72-A76 WeakPolarHBondContact O-CB 3.37Å; I72-A76 PolarHBondContact O-N 2.88Å; R73-A76 PolarHBondContact O-N 3.34Å; Y74-A76 VanDerWaalsContact C-N 3.35Å; A76-H79 CarbonylContact O-C 3.53Å; A76-H79 PolarHBondContact O-N 3.44Å; A76-H79 VanDerWaalsContact O-N 3.14Å; A76-N80 PolarHBondContact O-N 3.1Å; A76-M81 HydrophobicContact CB-CB 4.03Å; A76-M81 WeakPolarHBondContact O-CB 3.24Å; A76-M81 PolarHBondContact O-N 3.41Å; A76-L82 HydrophobicContact CB-CD2 3.84Å; A76-L82 HydrophobicContact CB-CG 4.34Å; A76-H150 HydrophobicContact CB-CB 4.22Å
77D98.6Very high98.3Very high94 Ų9456 Ų5650%0.50330%0.304SS..Hα-helixtrans-66.5-43.1-179.6-156.817.8000111.9R73 Y74 I75 H79 N80 L82R73-D77 WeakPolarHBondContact O-CB 3.46Å; R73-D77 PolarHBondContact O-N 3.33Å; Y74-D77 PolarHBondContact O-N 3.48Å; I75-D77 VanDerWaalsContact C-N 3.34Å; I75-D77 PolarHBondContact O-N 2.87Å; D77-H79 PolarHBondContact O-N 3.31Å; D77-N80 PolarHBondContact O-N 3.42Å; D77-L82 HydrophobicContact CB-CD1 3.57Å; D77-L82 HydrophobicContact CB-CG 3.95Å
78K98.1Very high98.3Very high92 Ų9253.6 Ų53.640%0.429%0.293SS..Hα-helixtrans-54.5-23.7172.7-75.1-175.570.6179.90113D60 Y74 I75D60-K78 IonicContact OD2-NZ 2.82Å; D60-K78 PolarHBondContact OD2-NZ 3.42Å; Y74-K78 HydrophobicContact CD1-CD 4.44Å; Y74-K78 HydrophobicContact CE1-CD 3.74Å; Y74-K78 HydrophobicContact CE1-CG 4.44Å; Y74-K78 HydrophobicContact CE2-CD 4.26Å; Y74-K78 HydrophobicContact CE2-CG 4.22Å; Y74-K78 PolarHBondContact O-N 3.27Å; I75-K78 PolarHBondContact O-N 3.43Å
79H98.2Very high98.3Very high59 Ų5957.7 Ų57.727%0.27331%0.306SS..THydrogen-bonded Turntrans-108.113.8-179.1-64.782.1000113.5L24 E26 I75 A76 D77 M81L24-H79 HydrophobicContact CD1-CB 4.39Å; L24-H79 HydrophobicContact CD2-CB 4.2Å; E26-H79 IonicContact OE1-CE1 3.94Å; E26-H79 PolarHBondContact OE1-CE1 2.98Å; E26-H79 IonicContact OE1-NE2 2.92Å; E26-H79 PolarHBondContact OE1-NE2 3.3Å; I75-H79 PolarHBondContact O-ND1 2.93Å; A76-H79 CarbonylContact O-C 3.53Å; A76-H79 PolarHBondContact O-N 3.44Å; A76-H79 VanDerWaalsContact O-N 3.14Å; D77-H79 PolarHBondContact O-N 3.31Å; H79-M81 HydrophobicContact CB-CG 3.94Å; H79-M81 HydrophobicContact CB-SD 3.91Å; H79-M81 WeakPolarHBondContact O-CG 3.26Å; H79-M81 PolarHBondContact O-N 3.35Å
80N97.7Very high98.3Very high148 Ų14858.7 Ų58.779%0.79132%0.32SS*.THydrogen-bonded Turntrans58.228.7-178.7-54.5-68.7000114.1A76 D77A76-N80 PolarHBondContact O-N 3.1Å; D77-N80 PolarHBondContact O-N 3.42Å
81M98.3Very high98.2Very high26 Ų2659.3 Ų59.313%0.12832%0.316CS..  trans-96.42.6-175.7-59.9174.576.200113.9L20 L24 A76 H79 V148L20-M81 HydrophobicContact CD1-CE 4.07Å; L20-M81 HydrophobicContact CD1-SD 4.14Å; L24-M81 HydrophobicContact CD1-SD 4.35Å; L24-M81 HydrophobicContact CD2-SD 3.83Å; A76-M81 HydrophobicContact CB-CB 4.03Å; A76-M81 WeakPolarHBondContact O-CB 3.24Å; A76-M81 PolarHBondContact O-N 3.41Å; H79-M81 HydrophobicContact CB-CG 3.94Å; H79-M81 HydrophobicContact CB-SD 3.91Å; H79-M81 WeakPolarHBondContact O-CG 3.26Å; H79-M81 PolarHBondContact O-N 3.35Å; M81-V148 HydrophobicContact CE-CG1 4.43Å; M81-V148 WeakPolarHBondContact CE-O 3.41Å
82L98.1Very high98.2Very high16 Ų1659.3 Ų59.38%0.08432%0.317CS..SBendtrans-81.2-13.4177.6-71.6-168.6000114R73 A76 D77 R89 I92R73-L82 HydrophobicContact CB-CD2 4.11Å; R73-L82 HydrophobicContact CG-CD2 4.22Å; A76-L82 HydrophobicContact CB-CD2 3.84Å; A76-L82 HydrophobicContact CB-CG 4.34Å; D77-L82 HydrophobicContact CB-CD1 3.57Å; D77-L82 HydrophobicContact CB-CG 3.95Å; L82-R89 WeakPolarHBondContact O-CA 3.29Å; L82-R89 VanDerWaalsContact O-CG 3.25Å; L82-R89 WeakPolarHBondContact O-CG 3.28Å; L82-I92 VanDerWaalsContact C-CD1 3.5Å; L82-I92 VanDerWaalsContact O-CD1 3.3Å; L82-I92 WeakPolarHBondContact O-CD1 3.48Å
83G97.1Very high98.2Very high14 Ų1461.3 Ų61.314%0.14433%0.331CS..  trans111138.4-17900000113.3C85 E88 R89G83-C85 PolarHBondContact O-N 2.96Å; G83-E88 WeakPolarHBondContact CA-OE2 3.5Å; G83-R89 WeakPolarHBondContact O-CG 3.41Å; G83-R89 PolarHBondContact O-NH1 3.26Å
84A96.1Very high98.2Very high92 Ų9264.1 Ų64.176%0.7635%0.348SS*.SBendtrans-76.2-23.1-170.300000113.6E88 R89A84-E88 PolarHBondContact N-OE2 3.42Å; A84-R89 PolarHBondContact O-NH1 2.93Å
85C97.9Very high98.2Very high55 Ų5562 Ų6237%0.37234%0.34SS..SBendtrans-135.6164.8-177.670.40000112.1G83 K87 E88 R89G83-C85 PolarHBondContact O-N 2.96Å; C85-K87 PolarHBondContact O-N 3.25Å; C85-E88 PolarHBondContact O-N 2.92Å; C85-E88 VanDerWaalsContact O-N 3.16Å; C85-E88 PolarHBondContact SG-N 2.95Å; C85-R89 PolarHBondContact O-N 3.02Å
86P98.5Very high98.2Very high95 Ų9563 Ų6362%0.61735%0.345SS*.Hα-helixtrans-53.9-38.3179.1-27.935.7000113.8A90P86-A90 WeakPolarHBondContact O-CB 3.47Å; P86-A90 PolarHBondContact O-N 2.98Å
87K98.3Very high98.2Very high151 Ų15164.4 Ų64.466%0.65736%0.36SS*.Hα-helixtrans-62.8-49.6177.9-177-177.6175.1-173.60111.6C85 A90 E91C85-K87 PolarHBondContact O-N 3.25Å; K87-A90 WeakPolarHBondContact O-CB 3.43Å; K87-A90 PolarHBondContact O-N 3.21Å; K87-E91 WeakPolarHBondContact CE-OE1 3.48Å; K87-E91 PolarHBondContact O-N 3.2Å
88E97.8Very high98.2Very high62 Ų6261.4 Ų61.429%0.2935%0.348SS..Hα-helixtrans-67.1-40.3-179.3-171.5175.7-151.800112G83 A84 C85 A90 E91 I92 N144G83-E88 WeakPolarHBondContact CA-OE2 3.5Å; A84-E88 PolarHBondContact N-OE2 3.42Å; C85-E88 PolarHBondContact O-N 2.92Å; C85-E88 VanDerWaalsContact O-N 3.16Å; C85-E88 PolarHBondContact SG-N 2.95Å; E88-A90 VanDerWaalsContact C-N 3.25Å; E88-A90 PolarHBondContact O-N 3.33Å; E88-E91 PolarHBondContact O-N 3.42Å; E88-E91 VanDerWaalsContact O-N 3.15Å; E88-I92 HydrophobicContact CG-CD1 4.11Å; E88-I92 PolarHBondContact O-N 3.38Å; E88-N144 PolarHBondContact OE1-ND2 2.85Å
89R98.5Very high98.2Very high102 Ų10257 Ų5739%0.38533%0.329SS..Hα-helixtrans-58.1-39.1172.6-72-169-74.7-84.89.5112.3L82 G83 A84 C85 S93L82-R89 WeakPolarHBondContact O-CA 3.29Å; L82-R89 VanDerWaalsContact O-CG 3.25Å; L82-R89 WeakPolarHBondContact O-CG 3.28Å; G83-R89 WeakPolarHBondContact O-CG 3.41Å; G83-R89 PolarHBondContact O-NH1 3.26Å; A84-R89 PolarHBondContact O-NH1 2.93Å; C85-R89 PolarHBondContact O-N 3.02Å; R89-S93 WeakPolarHBondContact O-CB 3.47Å; R89-S93 PolarHBondContact O-N 2.84Å; R89-S93 PolarHBondContact O-OG 2.97Å
90A98.6Very high98.3Very high61 Ų6156.4 Ų56.450%0.50433%0.327SS..Hα-helixtrans-69.2-40.8175.500000112P86 K87 E88 S93 M94P86-A90 WeakPolarHBondContact O-CB 3.47Å; P86-A90 PolarHBondContact O-N 2.98Å; K87-A90 WeakPolarHBondContact O-CB 3.43Å; K87-A90 PolarHBondContact O-N 3.21Å; E88-A90 VanDerWaalsContact C-N 3.25Å; E88-A90 PolarHBondContact O-N 3.33Å; A90-S93 PolarHBondContact O-N 3.17Å; A90-M94 WeakPolarHBondContact O-CB 3.38Å; A90-M94 PolarHBondContact O-N 3.36Å
91E98.2Very high98.3Very high54 Ų5453.5 Ų53.525%0.25231%0.312SS..Hα-helixtrans-61.2-46.9174.3-73.6-169-151.900111.9K87 E88 S93 M94 L95 R136K87-E91 WeakPolarHBondContact CE-OE1 3.48Å; K87-E91 PolarHBondContact O-N 3.2Å; E88-E91 PolarHBondContact O-N 3.42Å; E88-E91 VanDerWaalsContact O-N 3.15Å; E91-S93 VanDerWaalsContact C-N 3.34Å; E91-S93 PolarHBondContact O-N 3.08Å; E91-M94 WeakPolarHBondContact O-CB 3.46Å; E91-M94 PolarHBondContact O-N 3.22Å; E91-L95 WeakPolarHBondContact O-CG 3.07Å; E91-L95 PolarHBondContact O-N 3.37Å; E91-R136 IonicContact OE2-CZ 3.9Å; E91-R136 IonicContact OE2-NH1 3.06Å; E91-R136 IonicContact OE2-NH2 3.17Å; E91-R136 PolarHBondContact OE2-NH2 2.95Å; E91-R136 VanDerWaalsContact OE2-NH2 3.11Å
92I98.5Very high98.3Very high1 Ų152.3 Ų52.31%0.00531%0.306CS..Hα-helixtrans-62-42177.2-72.5167.1000111.1L82 E88 M94 L95 E96 T149 H150 P151L82-I92 VanDerWaalsContact C-CD1 3.5Å; L82-I92 VanDerWaalsContact O-CD1 3.3Å; L82-I92 WeakPolarHBondContact O-CD1 3.48Å; E88-I92 HydrophobicContact CG-CD1 4.11Å; E88-I92 PolarHBondContact O-N 3.38Å; I92-M94 VanDerWaalsContact C-N 3.32Å; I92-M94 PolarHBondContact O-N 3.42Å; I92-L95 PolarHBondContact O-N 3.06Å; I92-E96 WeakPolarHBondContact O-CB 3.44Å; I92-E96 PolarHBondContact O-N 2.72Å; I92-T149 HydrophobicContact CD1-CG2 4.11Å; I92-T149 HydrophobicContact CG1-CG2 4.43Å; I92-H150 VanDerWaalsContact CG2-CE1 3.44Å; I92-H150 WeakPolarHBondContact CG2-CE1 3.34Å; I92-P151 HydrophobicContact CG2-CG 3.99Å
93S98.7Very high98.3Very high44 Ų4452.1 Ų52.131%0.30830%0.304SS..Hα-helixtrans-70.1-29.3178.1-53.80000112.6R73 R89 A90 E91 E96 G97R73-S93 PolarHBondContact NH1-OG 3.2Å; R73-S93 PolarHBondContact NH2-OG 3.29Å; R89-S93 WeakPolarHBondContact O-CB 3.47Å; R89-S93 PolarHBondContact O-N 2.84Å; R89-S93 PolarHBondContact O-OG 2.97Å; A90-S93 PolarHBondContact O-N 3.17Å; E91-S93 VanDerWaalsContact C-N 3.34Å; E91-S93 PolarHBondContact O-N 3.08Å; S93-E96 WeakPolarHBondContact O-CB 3.33Å; S93-G97 PolarHBondContact O-N 3.47Å
94M98.7Very high98.4Very high122 Ų12254.3 Ų54.360%0.60131%0.311SS*.Hα-helixtrans-68.5-42.4171.9179.8175.364.200111.5A90 E91 I92 E96 G97 A98A90-M94 WeakPolarHBondContact O-CB 3.38Å; A90-M94 PolarHBondContact O-N 3.36Å; E91-M94 WeakPolarHBondContact O-CB 3.46Å; E91-M94 PolarHBondContact O-N 3.22Å; I92-M94 VanDerWaalsContact C-N 3.32Å; I92-M94 PolarHBondContact O-N 3.42Å; M94-E96 VanDerWaalsContact C-N 3.34Å; M94-G97 PolarHBondContact O-N 3.48Å; M94-A98 WeakPolarHBondContact O-CB 3.37Å; M94-A98 PolarHBondContact O-N 3.25Å
95L98.7Very high98.5Very high11 Ų1150.2 Ų50.26%0.05828%0.278CS..Hα-helixtrans-60.3-45.8173.4-67.3168.5000110.9E91 I92 G97 A98 V99 R136 L143 P151E91-L95 WeakPolarHBondContact O-CG 3.07Å; E91-L95 PolarHBondContact O-N 3.37Å; I92-L95 PolarHBondContact O-N 3.06Å; L95-G97 PolarHBondContact O-N 3.31Å; L95-A98 PolarHBondContact O-N 3.34Å; L95-V99 WeakPolarHBondContact O-CG2 3.16Å; L95-V99 PolarHBondContact O-N 3.34Å; L95-R136 HydrophobicContact CD2-CG 4.11Å; L95-L143 HydrophobicContact CD1-CB 3.8Å; L95-L143 HydrophobicContact CD2-CB 4.18Å; L95-P151 HydrophobicContact CB-CB 3.9Å; L95-P151 HydrophobicContact CB-CG 4.11Å
96E98.7Very high98.5Very high23 Ų2347.6 Ų47.611%0.10726%0.261CS..Hα-helixtrans-52.8-52174.8-175.1-175.8117.200111.7M69 R73 I92 S93 M94 A98 V99 L100 H150 P151 M154M69-E96 HydrophobicContact CE-CG 3.24Å; M69-E96 VanDerWaalsContact CE-OE1 3.29Å; M69-E96 WeakPolarHBondContact CE-OE1 3.21Å; R73-E96 WeakPolarHBondContact CD-OE2 3.45Å; R73-E96 WeakPolarHBondContact CG-OE2 3.25Å; R73-E96 IonicContact CZ-OE2 3.81Å; R73-E96 IonicContact NH1-OE1 3.82Å; R73-E96 IonicContact NH1-OE2 2.84Å; R73-E96 PolarHBondContact NH1-OE2 3.04Å; I92-E96 WeakPolarHBondContact O-CB 3.44Å; I92-E96 PolarHBondContact O-N 2.72Å; S93-E96 WeakPolarHBondContact O-CB 3.33Å; M94-E96 VanDerWaalsContact C-N 3.34Å; E96-A98 PolarHBondContact O-N 3.25Å; E96-V99 PolarHBondContact O-N 2.91Å; E96-L100 HydrophobicContact CG-CD1 4.37Å; E96-L100 WeakPolarHBondContact O-CG 3.44Å; E96-L100 PolarHBondContact O-N 2.96Å; E96-H150 IonicContact OE2-CD2 3.83Å; E96-H150 IonicContact OE2-CE1 3.77Å; E96-H150 IonicContact OE2-NE2 2.78Å; E96-H150 PolarHBondContact OE2-NE2 2.99Å; E96-P151 HydrophobicContact CB-CG 4.44Å; E96-M154 HydrophobicContact CG-CE 3.76Å; E96-M154 HydrophobicContact CG-SD 3.93Å
97G98.7Very high98.5Very high31 Ų3145 Ų4532%0.3224%0.241SC..Hα-helixtrans-61-44.9178.500000113.3S93 M94 L95 V99 L100 D101S93-G97 PolarHBondContact O-N 3.47Å; M94-G97 PolarHBondContact O-N 3.48Å; L95-G97 PolarHBondContact O-N 3.31Å; G97-V99 VanDerWaalsContact C-N 3.28Å; G97-V99 PolarHBondContact O-N 3.35Å; G97-L100 WeakPolarHBondContact O-CB 3.47Å; G97-L100 PolarHBondContact O-N 2.78Å; G97-L100 VanDerWaalsContact O-N 3.16Å; G97-D101 PolarHBondContact O-N 3.45Å
98A98.7Very high98.5Very high30 Ų3046.8 Ų46.825%0.24824%0.244CC..Hα-helixtrans-62.6-35.617900000112.3M94 L95 E96 F133M94-A98 WeakPolarHBondContact O-CB 3.37Å; M94-A98 PolarHBondContact O-N 3.25Å; L95-A98 PolarHBondContact O-N 3.34Å; E96-A98 PolarHBondContact O-N 3.25Å; A98-F133 HydrophobicContact CB-CE1 4.28Å; A98-F133 HydrophobicContact CB-CE2 4.27Å; A98-F133 HydrophobicContact CB-CZ 3.58Å
99V98.9Very high98.5Very high1 Ų144.7 Ų44.71%0.00623%0.234CC..Hα-helixtrans-70.7-40.5176.3174.90000110.4L95 E96 G97 D101 I102 R103 F133 M154 L155 A158L95-V99 WeakPolarHBondContact O-CG2 3.16Å; L95-V99 PolarHBondContact O-N 3.34Å; E96-V99 PolarHBondContact O-N 2.91Å; G97-V99 VanDerWaalsContact C-N 3.28Å; G97-V99 PolarHBondContact O-N 3.35Å; V99-D101 VanDerWaalsContact C-N 3.26Å; V99-D101 PolarHBondContact O-N 2.84Å; V99-I102 WeakPolarHBondContact O-CB 3.36Å; V99-I102 PolarHBondContact O-N 2.97Å; V99-R103 PolarHBondContact O-N 3.09Å; V99-F133 HydrophobicContact CB-CZ 4.29Å; V99-F133 HydrophobicContact CG2-CE1 3.64Å; V99-F133 HydrophobicContact CG2-CE2 4.49Å; V99-F133 HydrophobicContact CG2-CZ 3.48Å; V99-F133 VanDerWaalsContact CG2-CZ 3.48Å; V99-M154 HydrophobicContact CB-CB 4.34Å; V99-M154 HydrophobicContact CB-CE 4.43Å; V99-M154 VanDerWaalsContact CG1-C 3.47Å; V99-M154 HydrophobicContact CG1-CB 3.63Å; V99-M154 HydrophobicContact CG1-CE 4.4Å; V99-M154 WeakPolarHBondContact CG1-O 3.37Å; V99-L155 HydrophobicContact CG2-CB 3.89Å; V99-L155 HydrophobicContact CG2-CD1 4.32Å; V99-A158 HydrophobicContact CG1-CB 4.09Å
100L98.6Very high98.5Very high45 Ų4539.8 Ų39.824%0.23622%0.216CC..Hα-helixtrans-61.4-33.6177-72.4172.3000112.3M69 E96 G97 I102 R103 M104 M154M69-L100 HydrophobicContact CE-CD1 4.32Å; M69-L100 HydrophobicContact CG-CD1 4.24Å; M69-L100 HydrophobicContact SD-CD1 4.21Å; M69-L100 HydrophobicContact SD-CD2 4.08Å; E96-L100 HydrophobicContact CG-CD1 4.37Å; E96-L100 WeakPolarHBondContact O-CG 3.44Å; E96-L100 PolarHBondContact O-N 2.96Å; G97-L100 WeakPolarHBondContact O-CB 3.47Å; G97-L100 PolarHBondContact O-N 2.78Å; G97-L100 VanDerWaalsContact O-N 3.16Å; L100-I102 PolarHBondContact O-N 3.48Å; L100-R103 PolarHBondContact O-N 3.31Å; L100-M104 HydrophobicContact CB-CG 4.36Å; L100-M104 HydrophobicContact CD2-CG 4.19Å; L100-M104 WeakPolarHBondContact O-CA 3.44Å; L100-M104 WeakPolarHBondContact O-CB 3.46Å; L100-M104 WeakPolarHBondContact O-CG 3.34Å; L100-M104 PolarHBondContact O-N 3.34Å; L100-M154 HydrophobicContact CD1-CE 4.44Å; L100-M154 HydrophobicContact CD2-CE 3.93Å; L100-M154 HydrophobicContact CG-CE 3.83Å
101D98.6Very high98.5Very high87 Ų8742.4 Ų42.447%0.46521%0.214SC..Hα-helixtrans-58.1-34.5174.1-82.4-30.4000112.7G97 V99 G105 R129G97-D101 PolarHBondContact O-N 3.45Å; V99-D101 VanDerWaalsContact C-N 3.26Å; V99-D101 PolarHBondContact O-N 2.84Å; D101-G105 PolarHBondContact O-N 2.89Å; D101-R129 PolarHBondContact O-NH1 3.2Å
102I98.8Very high98.5Very high1 Ų142.9 Ų42.91%0.00522%0.218CC..Hα-helixtrans-75.4-58.8173.6-59.3175.5000109.7V99 L100 M104 G105 V106 F122 L126 R129 L130 F133 A158 V162V99-I102 WeakPolarHBondContact O-CB 3.36Å; V99-I102 PolarHBondContact O-N 2.97Å; L100-I102 PolarHBondContact O-N 3.48Å; I102-M104 PolarHBondContact O-N 3.47Å; I102-G105 WeakPolarHBondContact O-CA 3.23Å; I102-G105 PolarHBondContact O-N 3.01Å; I102-V106 PolarHBondContact O-N 2.97Å; I102-F122 HydrophobicContact CG2-CZ 4.41Å; I102-L126 HydrophobicContact CG2-CD1 4.03Å; I102-R129 HydrophobicContact CD1-CB 4.12Å; I102-R129 HydrophobicContact CG1-CB 3.97Å; I102-L130 HydrophobicContact CD1-CD2 4.13Å; I102-F133 HydrophobicContact CD1-CD2 4.04Å; I102-F133 HydrophobicContact CD1-CE2 3.66Å; I102-A158 HydrophobicContact CB-CB 4.48Å; I102-A158 HydrophobicContact CG2-CB 4.15Å; I102-V162 HydrophobicContact CG2-CG1 3.87Å
103R98.6Very high98.4Very high12 Ų1252.6 Ų52.65%0.04526%0.26CS..Hα-helixtrans-65-40.6-170.3-176.260.6-17886.9-6.4113.3G12 V99 L100 L107 D157 A158 L203 Q204G12-R103 PolarHBondContact O-NH2 3.42Å; V99-R103 PolarHBondContact O-N 3.09Å; L100-R103 PolarHBondContact O-N 3.31Å; R103-L107 PolarHBondContact O-N 3.3Å; R103-D157 WeakPolarHBondContact CD-OD2 3.44Å; R103-D157 IonicContact CZ-OD2 2.72Å; R103-D157 IonicContact NE-OD2 3.83Å; R103-D157 PolarHBondContact NE-OD2 2.77Å; R103-A158 HydrophobicContact CB-CB 4.32Å; R103-L203 PolarHBondContact NH2-O 3.47Å; R103-Q204 VanDerWaalsContact NH1-NE2 3.15Å
104M98.1Very high98.3Very high60 Ų6056.7 Ų56.730%0.29627%0.274SS..Hα-helixtrans-75.9-27.4174.4-61-58-66.400111.7L13 L100 I102 L107 R108L13-M104 HydrophobicContact CD2-SD 4.12Å; L100-M104 HydrophobicContact CB-CG 4.36Å; L100-M104 HydrophobicContact CD2-CG 4.19Å; L100-M104 WeakPolarHBondContact O-CA 3.44Å; L100-M104 WeakPolarHBondContact O-CB 3.46Å; L100-M104 WeakPolarHBondContact O-CG 3.34Å; L100-M104 PolarHBondContact O-N 3.34Å; I102-M104 PolarHBondContact O-N 3.47Å; M104-L107 HydrophobicContact CE-CD2 3.61Å; M104-L107 PolarHBondContact O-N 2.85Å; M104-L107 HydrophobicContact SD-CD2 3.89Å; M104-R108 WeakPolarHBondContact O-CB 3.18Å; M104-R108 WeakPolarHBondContact O-CG 3.28Å; M104-R108 PolarHBondContact O-N 2.75Å
105G98.3Very high98.3Very high7 Ų751.1 Ų51.17%0.07225%0.247CC..Hα-helixtrans-58.6-46.2170.300000111.9D101 I102D101-G105 PolarHBondContact O-N 2.89Å; I102-G105 WeakPolarHBondContact O-CA 3.23Å; I102-G105 PolarHBondContact O-N 3.01Å
106V98.6Very high98.2Very high0 Ų056.5 Ų56.50%027%0.272CS..Hα-helixtrans-61.6-49.2172.1177.20000111I102 R108 I109 A110 F122 V161 V162 M165 F210I102-V106 PolarHBondContact O-N 2.97Å; V106-R108 VanDerWaalsContact C-N 3.27Å; V106-R108 PolarHBondContact O-N 3.02Å; V106-I109 VanDerWaalsContact O-CG1 3.29Å; V106-I109 WeakPolarHBondContact O-CG1 3.31Å; V106-I109 PolarHBondContact O-N 3.29Å; V106-I109 VanDerWaalsContact O-N 3.16Å; V106-A110 WeakPolarHBondContact O-CB 3.15Å; V106-A110 PolarHBondContact O-N 3.29Å; V106-F122 HydrophobicContact CG2-CE1 3.84Å; V106-F122 HydrophobicContact CG2-CE2 4.04Å; V106-F122 HydrophobicContact CG2-CZ 3.42Å; V106-F122 VanDerWaalsContact CG2-CZ 3.42Å; V106-V161 HydrophobicContact CB-CG1 4.33Å; V106-V161 HydrophobicContact CG1-CG1 3.76Å; V106-V161 HydrophobicContact CG2-CG1 4.23Å; V106-V162 HydrophobicContact CG2-CG1 3.92Å; V106-M165 HydrophobicContact CB-CE 4.25Å; V106-M165 HydrophobicContact CG1-CE 3.65Å; V106-M165 HydrophobicContact CG2-CE 3.92Å; V106-F210 HydrophobicContact CG1-CD1 3.9Å; V106-F210 HydrophobicContact CG1-CE1 3.71Å
107L97.8Very high98.2Very high39 Ų3960 Ų6020%0.20430%0.295CS..Hα-helixtrans-58.6-39.3-175.9-170.970.1000112.5L13 R103 M104 I109 A110 Y111L13-L107 HydrophobicContact CD2-CD2 4.31Å; R103-L107 PolarHBondContact O-N 3.3Å; M104-L107 HydrophobicContact CE-CD2 3.61Å; M104-L107 PolarHBondContact O-N 2.85Å; M104-L107 HydrophobicContact SD-CD2 3.89Å; L107-I109 PolarHBondContact O-N 3.01Å; L107-A110 PolarHBondContact O-N 3.23Å; L107-Y111 HydrophobicContact CD1-CE2 3.77Å
108R97.8Very high98.2Very high189 Ų18960.9 Ų60.971%0.71329%0.292SS*.Hα-helixtrans-60.6-30.1180-78.3170.3-175.3171.25.1113.5M104 V106M104-R108 WeakPolarHBondContact O-CB 3.18Å; M104-R108 WeakPolarHBondContact O-CG 3.28Å; M104-R108 PolarHBondContact O-N 2.75Å; V106-R108 VanDerWaalsContact C-N 3.27Å; V106-R108 PolarHBondContact O-N 3.02Å
109I98.4Very high98.1Very high18 Ų1861.7 Ų61.79%0.09229%0.289CS..Hα-helixtrans-102-22.1-177.567.9167.1000112.6V106 L107 Y111 N112 Y115 L118 K119 F122 M165V106-I109 VanDerWaalsContact O-CG1 3.29Å; V106-I109 WeakPolarHBondContact O-CG1 3.31Å; V106-I109 PolarHBondContact O-N 3.29Å; V106-I109 VanDerWaalsContact O-N 3.16Å; L107-I109 PolarHBondContact O-N 3.01Å; I109-Y111 VanDerWaalsContact C-N 3.27Å; I109-Y111 PolarHBondContact O-N 3.18Å; I109-Y111 VanDerWaalsContact O-N 3.17Å; I109-N112 WeakPolarHBondContact O-CB 3.45Å; I109-N112 PolarHBondContact O-N 3.25Å; I109-Y115 HydrophobicContact CD1-CD2 4.22Å; I109-Y115 HydrophobicContact CD1-CE2 3.98Å; I109-Y115 HydrophobicContact CG1-CD2 4.19Å; I109-Y115 HydrophobicContact CG1-CE2 4.21Å; I109-L118 HydrophobicContact CB-CB 3.96Å; I109-L118 HydrophobicContact CB-CD1 4.28Å; I109-L118 HydrophobicContact CG2-CB 3.78Å; I109-L118 HydrophobicContact CG2-CD1 4.16Å; I109-K119 HydrophobicContact CD1-CB 4.48Å; I109-F122 HydrophobicContact CD1-CB 3.86Å; I109-F122 HydrophobicContact CD1-CG 4.2Å; I109-M165 HydrophobicContact CD1-CE 4.22Å
110A98.4Very high98.1Very high0 Ų065.5 Ų65.50%031%0.313CS..Hα-helixtrans-64.3-23.9-168.800000115.2V106 L107 Q204 A208 T209 F210V106-A110 WeakPolarHBondContact O-CB 3.15Å; V106-A110 PolarHBondContact O-N 3.29Å; L107-A110 PolarHBondContact O-N 3.23Å; A110-Q204 HydrophobicContact CB-CG 3.98Å; A110-A208 CarbonylContact O-C 3.54Å; A110-T209 WeakPolarHBondContact O-CA 3.18Å; A110-T209 WeakPolarHBondContact O-CB 3.17Å; A110-T209 PolarHBondContact O-N 3.31Å; A110-F210 HydrophobicContact CB-CB 4.32Å; A110-F210 HydrophobicContact CB-CD1 4.35Å; A110-F210 PolarHBondContact O-N 3.07Å
111Y98.2Very high98.1Very high116 Ų11667.7 Ų67.746%0.45533%0.325SS..THydrogen-bonded Turntrans-100.6-1.2178.3-66.4-93.8000113.2L107 I109 Q204 G205 A208L107-Y111 HydrophobicContact CD1-CE2 3.77Å; I109-Y111 VanDerWaalsContact C-N 3.27Å; I109-Y111 PolarHBondContact O-N 3.18Å; I109-Y111 VanDerWaalsContact O-N 3.17Å; Y111-Q204 HydrophobicContact CE2-CB 4.27Å; Y111-G205 WeakPolarHBondContact OH-CA 3.47Å; Y111-G205 PolarHBondContact OH-N 3.01Å; Y111-A208 HydrophobicContact CD1-CB 3.86Å; Y111-A208 HydrophobicContact CD2-CB 4.37Å; Y111-A208 HydrophobicContact CE1-CB 3.7Å; Y111-A208 HydrophobicContact CE2-CB 4.21Å; Y111-A208 HydrophobicContact CG-CB 4.21Å
112N97.9Very high98Very high64 Ų6464.2 Ų64.234%0.34231%0.306SS..  trans-78.1141.4-177.6-161.8-48.4000110I109 E114 Y115 L118 T209I109-N112 WeakPolarHBondContact O-CB 3.45Å; I109-N112 PolarHBondContact O-N 3.25Å; N112-E114 PolarHBondContact O-N 2.81Å; N112-E114 WeakPolarHBondContact OD1-CB 3.39Å; N112-E114 PolarHBondContact OD1-N 3.11Å; N112-Y115 WeakPolarHBondContact O-CB 3.45Å; N112-Y115 PolarHBondContact O-N 3.08Å; N112-L118 HydrophobicContact CB-CD1 3.71Å; N112-L118 WeakPolarHBondContact ND2-CD1 3.2Å; N112-T209 PolarHBondContact O-OG1 2.83Å
113K96.8Very high98Very high205 Ų20566 Ų6689%0.89132%0.315SS*.THydrogen-bonded Turntrans-66.2-25.9173.4-64.9-177.3180-179.80112Y115K113-Y115 VanDerWaalsContact C-N 3.28Å; K113-Y115 PolarHBondContact O-N 3.31Å
114E97.2Very high98Very high129 Ų12971.1 Ų71.160%0.60334%0.343SS*.THydrogen-bonded Turntrans-92.526.1175.1-58.9177.4-167.800112.3N112 E116 T117 L118N112-E114 PolarHBondContact O-N 2.81Å; N112-E114 WeakPolarHBondContact OD1-CB 3.39Å; N112-E114 PolarHBondContact OD1-N 3.11Å; E114-E116 VanDerWaalsContact C-N 3.28Å; E114-E116 PolarHBondContact O-N 3.2Å; E114-T117 PolarHBondContact O-N 3.49Å; E114-T117 VanDerWaalsContact O-N 3.08Å; E114-L118 PolarHBondContact O-N 3.06Å; E114-L118 VanDerWaalsContact O-N 3.13Å
115Y98.1Very high98Very high6 Ų674.6 Ų74.62%0.02436%0.357CS..Hα-helixtrans-49.2-45.6-176.8165.3-102.5000113I109 N112 K113 T117 L118 K119 M165 T209 F210I109-Y115 HydrophobicContact CD1-CD2 4.22Å; I109-Y115 HydrophobicContact CD1-CE2 3.98Å; I109-Y115 HydrophobicContact CG1-CD2 4.19Å; I109-Y115 HydrophobicContact CG1-CE2 4.21Å; N112-Y115 WeakPolarHBondContact O-CB 3.45Å; N112-Y115 PolarHBondContact O-N 3.08Å; K113-Y115 VanDerWaalsContact C-N 3.28Å; K113-Y115 PolarHBondContact O-N 3.31Å; Y115-T117 VanDerWaalsContact C-N 3.29Å; Y115-T117 PolarHBondContact O-N 3.06Å; Y115-L118 PolarHBondContact O-N 2.83Å; Y115-K119 HydrophobicContact CE1-CB 4.47Å; Y115-K119 HydrophobicContact CE1-CD 3.98Å; Y115-K119 HydrophobicContact CE2-CB 4.22Å; Y115-K119 WeakPolarHBondContact O-CB 3.33Å; Y115-K119 PolarHBondContact O-N 3.49Å; Y115-M165 HydrophobicContact CE2-CE 4.11Å; Y115-M165 WeakPolarHBondContact OH-CG 3.33Å; Y115-T209 HydrophobicContact CD1-CG2 4.16Å; Y115-T209 HydrophobicContact CG-CG2 4.17Å; Y115-F210 HydrophobicContact CD1-CB 4.17Å; Y115-F210 HydrophobicContact CD2-CB 3.79Å; Y115-F210 HydrophobicContact CE1-CB 3.75Å; Y115-F210 HydrophobicContact CE1-CD2 4.24Å; Y115-F210 HydrophobicContact CE1-CG 4.26Å; Y115-F210 HydrophobicContact CE2-CB 3.3Å; Y115-F210 HydrophobicContact CE2-CD1 4.23Å; Y115-F210 HydrophobicContact CE2-CD2 4.35Å; Y115-F210 AromaticContact CE2-CG 3.71Å; Y115-F210 HydrophobicContact CE2-CG 3.71Å; Y115-F210 HydrophobicContact CG-CB 4.2Å; Y115-F210 AromaticContact CZ-CD2 3.67Å; Y115-F210 AromaticContact CZ-CG 3.49Å; Y115-F210 VanDerWaalsContact CZ-CG 3.49Å; Y115-F210 WeakPolarHBondContact OH-CD2 3.43Å; Y115-F210 WeakPolarHBondContact OH-CG 3.21Å
116E97.3Very high98Very high124 Ų12474.4 Ų74.458%0.57935%0.354SS*.Hα-helixtrans-61.8-35.3-177.6-66.6-58.3153.300112.8E114E114-E116 VanDerWaalsContact C-N 3.28Å; E114-E116 PolarHBondContact O-N 3.2Å
117T97.8Very high98Very high96 Ų9677 Ų7759%0.58937%0.371SS*.Hα-helixtrans-71-47.9175-54.40000110.9E114 Y115 K119 V120E114-T117 PolarHBondContact O-N 3.49Å; E114-T117 VanDerWaalsContact O-N 3.08Å; Y115-T117 VanDerWaalsContact C-N 3.29Å; Y115-T117 PolarHBondContact O-N 3.06Å; T117-K119 VanDerWaalsContact C-N 3.28Å; T117-K119 PolarHBondContact O-N 3.44Å; T117-V120 PolarHBondContact O-N 3.37Å
118L98.4Very high98Very high49 Ų4977.4 Ų77.426%0.25738%0.384SS..Hα-helixtrans-67.9-28.6-178.4-65.1172.7000112.9I109 N112 E114 Y115 V120 D121 F122I109-L118 HydrophobicContact CB-CB 3.96Å; I109-L118 HydrophobicContact CB-CD1 4.28Å; I109-L118 HydrophobicContact CG2-CB 3.78Å; I109-L118 HydrophobicContact CG2-CD1 4.16Å; N112-L118 HydrophobicContact CB-CD1 3.71Å; N112-L118 WeakPolarHBondContact ND2-CD1 3.2Å; E114-L118 PolarHBondContact O-N 3.06Å; E114-L118 VanDerWaalsContact O-N 3.13Å; Y115-L118 PolarHBondContact O-N 2.83Å; L118-V120 VanDerWaalsContact C-N 3.3Å; L118-V120 PolarHBondContact O-N 3.22Å; L118-D121 PolarHBondContact O-N 3.15Å; L118-F122 PolarHBondContact O-N 2.83Å; L118-F122 VanDerWaalsContact O-N 3.08Å
119K98.4Very high98Very high47 Ų4771.2 Ų71.220%0.20436%0.36CS..Hα-helixtrans-58.1-41.8174.5175.7-175.3172.9173.60111.2I109 Y115 T117 D121 F122 L123 M165I109-K119 HydrophobicContact CD1-CB 4.48Å; Y115-K119 HydrophobicContact CE1-CB 4.47Å; Y115-K119 HydrophobicContact CE1-CD 3.98Å; Y115-K119 HydrophobicContact CE2-CB 4.22Å; Y115-K119 WeakPolarHBondContact O-CB 3.33Å; Y115-K119 PolarHBondContact O-N 3.49Å; T117-K119 VanDerWaalsContact C-N 3.28Å; T117-K119 PolarHBondContact O-N 3.44Å; K119-D121 PolarHBondContact O-N 3.06Å; K119-F122 PolarHBondContact O-N 2.81Å; K119-L123 HydrophobicContact CD-CD1 4.38Å; K119-L123 HydrophobicContact CG-CD1 3.83Å; K119-L123 HydrophobicContact CG-CG 4.22Å; K119-L123 WeakPolarHBondContact O-CB 3.38Å; K119-L123 WeakPolarHBondContact O-CG 3.33Å; K119-L123 PolarHBondContact O-N 2.79Å; K119-M165 HydrophobicContact CD-CG 4.16Å; K119-M165 WeakPolarHBondContact CE-O 3.45Å; K119-M165 HydrophobicContact CG-CG 4.04Å; K119-M165 HydrophobicContact CG-SD 4.03Å; K119-M165 PolarHBondContact NZ-O 2.94Å
120V98.1Very high98Very high82 Ų8270.4 Ų70.450%0.49736%0.356SS..Hα-helixtrans-59.2-48.6179.1177.30000110.8T117 L118 F122 L123 N124T117-V120 PolarHBondContact O-N 3.37Å; L118-V120 VanDerWaalsContact C-N 3.3Å; L118-V120 PolarHBondContact O-N 3.22Å; V120-F122 VanDerWaalsContact C-N 3.34Å; V120-F122 PolarHBondContact O-N 3.37Å; V120-L123 PolarHBondContact O-N 3.46Å; V120-N124 WeakPolarHBondContact O-CB 3.46Å; V120-N124 VanDerWaalsContact O-CG 3.24Å; V120-N124 PolarHBondContact O-N 3.27Å; V120-N124 PolarHBondContact O-ND2 3.08Å
121D97.6Very high98.1Very high91 Ų9175 Ų7549%0.48738%0.376SS..Hα-helixtrans-64.2-37.9178.6-78.7-12.6000112.9L118 K119 K125L118-D121 PolarHBondContact O-N 3.15Å; K119-D121 PolarHBondContact O-N 3.06Å; D121-K125 WeakPolarHBondContact O-CG 3.45Å; D121-K125 PolarHBondContact O-N 3.01Å
122F98.4Very high98.1Very high14 Ų1475.3 Ų75.36%0.06138%0.383CS..Hα-helixtrans-64.7-49.4175.5175.3-93000111.2I102 V106 I109 L118 K119 V120 N124 K125 L126 V162 M165I102-F122 HydrophobicContact CG2-CZ 4.41Å; V106-F122 HydrophobicContact CG2-CE1 3.84Å; V106-F122 HydrophobicContact CG2-CE2 4.04Å; V106-F122 HydrophobicContact CG2-CZ 3.42Å; V106-F122 VanDerWaalsContact CG2-CZ 3.42Å; I109-F122 HydrophobicContact CD1-CB 3.86Å; I109-F122 HydrophobicContact CD1-CG 4.2Å; L118-F122 PolarHBondContact O-N 2.83Å; L118-F122 VanDerWaalsContact O-N 3.08Å; K119-F122 PolarHBondContact O-N 2.81Å; V120-F122 VanDerWaalsContact C-N 3.34Å; V120-F122 PolarHBondContact O-N 3.37Å; F122-N124 VanDerWaalsContact C-N 3.31Å; F122-N124 PolarHBondContact O-N 2.86Å; F122-K125 PolarHBondContact O-N 3.16Å; F122-K125 VanDerWaalsContact O-N 3.1Å; F122-L126 HydrophobicContact CE1-CB 4.41Å; F122-L126 HydrophobicContact CE1-CD1 4.21Å; F122-L126 HydrophobicContact CE1-CD2 4.09Å; F122-L126 HydrophobicContact CE1-CG 4.48Å; F122-L126 HydrophobicContact CZ-CD1 4.07Å; F122-L126 PolarHBondContact O-N 3.31Å; F122-V162 HydrophobicContact CE1-CG1 4.1Å; F122-V162 HydrophobicContact CZ-CG1 4.14Å; F122-M165 HydrophobicContact CD1-CE 4.36Å; F122-M165 HydrophobicContact CD1-SD 3.5Å; F122-M165 VanDerWaalsContact CD1-SD 3.5Å; F122-M165 HydrophobicContact CE1-CE 4.37Å; F122-M165 HydrophobicContact CE1-SD 3.76Å
123L98.3Very high98.1Very high37 Ų3772.5 Ų72.519%0.19437%0.368CS..Hα-helixtrans-64.8-33.6-179.8-70.5178.8000112.1K119 V120 K125 L126 P127 M165 D166K119-L123 HydrophobicContact CD-CD1 4.38Å; K119-L123 HydrophobicContact CG-CD1 3.83Å; K119-L123 HydrophobicContact CG-CG 4.22Å; K119-L123 WeakPolarHBondContact O-CB 3.38Å; K119-L123 WeakPolarHBondContact O-CG 3.33Å; K119-L123 PolarHBondContact O-N 2.79Å; V120-L123 PolarHBondContact O-N 3.46Å; L123-K125 VanDerWaalsContact C-N 3.25Å; L123-K125 PolarHBondContact O-N 3.27Å; L123-L126 HydrophobicContact CD2-CD2 3.9Å; L123-L126 PolarHBondContact O-N 3Å; L123-P127 WeakPolarHBondContact O-CD 3.38Å; L123-M165 HydrophobicContact CD2-CG 4.19Å; L123-M165 HydrophobicContact CD2-SD 4.05Å; L123-M165 HydrophobicContact CG-SD 4.31Å; L123-D166 HydrophobicContact CD1-CB 4.07Å; L123-D166 HydrophobicContact CD2-CB 3.92Å
124N97.9Very high98.2Very high120 Ų12063.6 Ų63.664%0.64233%0.33SS*.Hα-helixtrans-63.3-29.4173.5-75.6-22.8000113.3V120 F122V120-N124 WeakPolarHBondContact O-CB 3.46Å; V120-N124 VanDerWaalsContact O-CG 3.24Å; V120-N124 PolarHBondContact O-N 3.27Å; V120-N124 PolarHBondContact O-ND2 3.08Å; F122-N124 VanDerWaalsContact C-N 3.31Å; F122-N124 PolarHBondContact O-N 2.86Å
125K97.9Very high98.2Very high134 Ų13461.7 Ų61.758%0.58332%0.324SS*.Hα-helixtrans-93.4-20.7179.5-67.1171.8-174.91680113.1D121 F122 L123 G128D121-K125 WeakPolarHBondContact O-CG 3.45Å; D121-K125 PolarHBondContact O-N 3.01Å; F122-K125 PolarHBondContact O-N 3.16Å; F122-K125 VanDerWaalsContact O-N 3.1Å; L123-K125 VanDerWaalsContact C-N 3.25Å; L123-K125 PolarHBondContact O-N 3.27Å; K125-G128 PolarHBondContact O-N 2.99Å
126L98.5Very high98.2Very high2 Ų264.2 Ų64.21%0.0133%0.333CS..Hα-helixtrans-58.7-45.8-174.6-179.964.7000112.9I102 F122 L123 G128 R129 L130 V162 C169I102-L126 HydrophobicContact CG2-CD1 4.03Å; F122-L126 HydrophobicContact CE1-CB 4.41Å; F122-L126 HydrophobicContact CE1-CD1 4.21Å; F122-L126 HydrophobicContact CE1-CD2 4.09Å; F122-L126 HydrophobicContact CE1-CG 4.48Å; F122-L126 HydrophobicContact CZ-CD1 4.07Å; F122-L126 PolarHBondContact O-N 3.31Å; L123-L126 HydrophobicContact CD2-CD2 3.9Å; L123-L126 PolarHBondContact O-N 3Å; L126-G128 VanDerWaalsContact C-N 3.27Å; L126-G128 PolarHBondContact O-N 2.78Å; L126-R129 WeakPolarHBondContact O-CB 3.35Å; L126-R129 PolarHBondContact O-N 2.78Å; L126-L130 HydrophobicContact CD1-CD1 4.18Å; L126-L130 HydrophobicContact CD1-CD2 4.11Å; L126-L130 HydrophobicContact CD1-CG 3.9Å; L126-L130 HydrophobicContact CD2-CD1 4.18Å; L126-L130 HydrophobicContact CG-CD1 3.73Å; L126-L130 HydrophobicContact CG-CG 3.94Å; L126-L130 WeakPolarHBondContact O-CG 3.29Å; L126-L130 PolarHBondContact O-N 2.91Å; L126-V162 HydrophobicContact CD1-CG1 4.27Å; L126-V162 HydrophobicContact CD2-CB 4.05Å; L126-V162 HydrophobicContact CD2-CG1 4.19Å; L126-V162 HydrophobicContact CD2-CG2 4.4Å; L126-C169 HydrophobicContact CD2-CB 4.07Å
127P98.6Very high98.3Very high56 Ų5658.8 Ų58.836%0.36431%0.308SS..Hα-helixtrans-54.4-40.3178.7-29.535.3000113.6L123 R129 L130 K131 F173L123-P127 WeakPolarHBondContact O-CD 3.38Å; P127-R129 VanDerWaalsContact C-N 3.29Å; P127-R129 PolarHBondContact O-N 2.95Å; P127-L130 PolarHBondContact O-N 3.17Å; P127-K131 VanDerWaalsContact O-CB 3.31Å; P127-K131 WeakPolarHBondContact O-CB 3.42Å; P127-K131 PolarHBondContact O-N 2.73Å; P127-F173 HydrophobicContact CB-CE2 4.46Å; P127-F173 HydrophobicContact CB-CZ 4.03Å
128G98.2Very high98.2Very high46 Ų4656.5 Ų56.547%0.47430%0.296SS..Hα-helixtrans-62.9-35177.700000113.1K125 L126K125-G128 PolarHBondContact O-N 2.99Å; L126-G128 VanDerWaalsContact C-N 3.27Å; L126-G128 PolarHBondContact O-N 2.78Å
129R98.3Very high97.9Very high59 Ų5961.8 Ų61.822%0.22333%0.325CS..Hα-helixtrans-75.3-44.9175.9-62.7172.6175.8-174.8-13.8111.4D101 I102 L126 P127 K131 M132 F133D101-R129 PolarHBondContact O-NH1 3.2Å; I102-R129 HydrophobicContact CD1-CB 4.12Å; I102-R129 HydrophobicContact CG1-CB 3.97Å; L126-R129 WeakPolarHBondContact O-CB 3.35Å; L126-R129 PolarHBondContact O-N 2.78Å; P127-R129 VanDerWaalsContact C-N 3.29Å; P127-R129 PolarHBondContact O-N 2.95Å; R129-K131 VanDerWaalsContact C-N 3.28Å; R129-K131 PolarHBondContact O-N 3.09Å; R129-M132 WeakPolarHBondContact O-CB 3.5Å; R129-M132 PolarHBondContact O-N 3.23Å; R129-F133 WeakPolarHBondContact O-CD2 3.43Å
130L98.7Very high97.8Very high1 Ų163 Ų631%0.00533%0.33CS..Hα-helixtrans-60.8-38.8177.1-65.4178.2000111.4I102 L126 P127 M132 F133 E134 L159 L170 F173 L176I102-L130 HydrophobicContact CD1-CD2 4.13Å; L126-L130 HydrophobicContact CD1-CD1 4.18Å; L126-L130 HydrophobicContact CD1-CD2 4.11Å; L126-L130 HydrophobicContact CD1-CG 3.9Å; L126-L130 HydrophobicContact CD2-CD1 4.18Å; L126-L130 HydrophobicContact CG-CD1 3.73Å; L126-L130 HydrophobicContact CG-CG 3.94Å; L126-L130 WeakPolarHBondContact O-CG 3.29Å; L126-L130 PolarHBondContact O-N 2.91Å; P127-L130 PolarHBondContact O-N 3.17Å; L130-M132 VanDerWaalsContact C-N 3.25Å; L130-M132 PolarHBondContact O-N 3.05Å; L130-F133 PolarHBondContact O-N 3.07Å; L130-E134 PolarHBondContact O-N 3.42Å; L130-L159 HydrophobicContact CD2-CD2 3.93Å; L130-L170 HydrophobicContact CD1-CD2 3.73Å; L130-L170 HydrophobicContact CD2-CD2 4.19Å; L130-F173 HydrophobicContact CB-CD1 4.22Å; L130-F173 HydrophobicContact CB-CD2 4.09Å; L130-F173 HydrophobicContact CB-CE1 4Å; L130-F173 HydrophobicContact CB-CE2 3.86Å; L130-F173 HydrophobicContact CB-CG 4.26Å; L130-F173 HydrophobicContact CB-CZ 3.81Å; L130-F173 HydrophobicContact CD1-CD2 3.91Å; L130-F173 HydrophobicContact CD1-CE2 3.74Å; L130-F173 HydrophobicContact CD1-CZ 4.46Å; L130-F173 HydrophobicContact CG-CE2 4.48Å; L130-L176 HydrophobicContact CB-CD1 3.78Å; L130-L176 HydrophobicContact CD2-CD1 3.86Å; L130-L176 HydrophobicContact CG-CD1 4.31Å
131K98.6Very high97.6Very high97 Ų9762.3 Ų62.342%0.42233%0.326SS..Hα-helixtrans-56.6-37177-173.559.616777.20113.1P127 R129 F133 E134 D135 F173P127-K131 VanDerWaalsContact O-CB 3.31Å; P127-K131 WeakPolarHBondContact O-CB 3.42Å; P127-K131 PolarHBondContact O-N 2.73Å; R129-K131 VanDerWaalsContact C-N 3.28Å; R129-K131 PolarHBondContact O-N 3.09Å; K131-F133 VanDerWaalsContact C-N 3.31Å; K131-F133 PolarHBondContact O-N 2.67Å; K131-E134 PolarHBondContact O-N 3.42Å; K131-D135 IonicContact NZ-OD1 3.09Å; K131-D135 PolarHBondContact NZ-OD1 3.07Å; K131-D135 IonicContact NZ-OD2 3.98Å; K131-D135 PolarHBondContact NZ-OD2 3.25Å; K131-D135 WeakPolarHBondContact O-CB 3.27Å; K131-D135 VanDerWaalsContact O-CG 3.29Å; K131-D135 PolarHBondContact O-N 3.01Å; K131-F173 HydrophobicContact CB-CE1 4.09Å; K131-F173 HydrophobicContact CD-CE1 4.3Å
132M98.5Very high97.7Very high122 Ų12259.2 Ų59.260%0.60131%0.308SS*.Hα-helixtrans-62.8-39.7177.8-57.5179.3-158.100111.7R129 L130 R136R129-M132 WeakPolarHBondContact O-CB 3.5Å; R129-M132 PolarHBondContact O-N 3.23Å; L130-M132 VanDerWaalsContact C-N 3.25Å; L130-M132 PolarHBondContact O-N 3.05Å; M132-R136 WeakPolarHBondContact O-CB 3.27Å; M132-R136 PolarHBondContact O-N 2.91Å
133F98.8Very high97.7Very high5 Ų558.6 Ų58.62%0.02231%0.305CS..Hα-helixtrans-76.2-40.3177.5-67.6-73.9000112.4A98 V99 I102 R129 L130 K131 D135 R136 L137 L143 L155 L176A98-F133 HydrophobicContact CB-CE1 4.28Å; A98-F133 HydrophobicContact CB-CE2 4.27Å; A98-F133 HydrophobicContact CB-CZ 3.58Å; V99-F133 HydrophobicContact CB-CZ 4.29Å; V99-F133 HydrophobicContact CG2-CE1 3.64Å; V99-F133 HydrophobicContact CG2-CE2 4.49Å; V99-F133 HydrophobicContact CG2-CZ 3.48Å; V99-F133 VanDerWaalsContact CG2-CZ 3.48Å; I102-F133 HydrophobicContact CD1-CD2 4.04Å; I102-F133 HydrophobicContact CD1-CE2 3.66Å; R129-F133 WeakPolarHBondContact O-CD2 3.43Å; L130-F133 PolarHBondContact O-N 3.07Å; K131-F133 VanDerWaalsContact C-N 3.31Å; K131-F133 PolarHBondContact O-N 2.67Å; F133-D135 VanDerWaalsContact C-N 3.25Å; F133-D135 PolarHBondContact O-N 3.34Å; F133-R136 PolarHBondContact O-N 3.47Å; F133-L137 WeakPolarHBondContact O-CB 3.34Å; F133-L137 VanDerWaalsContact O-CG 3.29Å; F133-L137 WeakPolarHBondContact O-CG 3.48Å; F133-L137 PolarHBondContact O-N 3.14Å; F133-L143 HydrophobicContact CD1-CD1 4.43Å; F133-L143 HydrophobicContact CD1-CD2 3.76Å; F133-L143 HydrophobicContact CE1-CD1 4.34Å; F133-L143 HydrophobicContact CE1-CD2 4.4Å; F133-L155 HydrophobicContact CB-CD2 4.21Å; F133-L155 HydrophobicContact CD1-CD1 4.27Å; F133-L155 HydrophobicContact CD1-CD2 3.77Å; F133-L155 HydrophobicContact CD2-CD1 4.16Å; F133-L155 HydrophobicContact CE1-CD1 4.41Å; F133-L155 HydrophobicContact CE1-CD2 4.35Å; F133-L155 HydrophobicContact CE2-CD1 4.32Å; F133-L155 HydrophobicContact CG-CD1 4.13Å; F133-L155 HydrophobicContact CG-CD2 4.05Å; F133-L155 HydrophobicContact CZ-CD1 4.43Å; F133-L176 HydrophobicContact CB-CD2 3.75Å
134E98.6Very high97.6Very high19 Ų1958.2 Ų58.29%0.08930%0.303CS..Hα-helixtrans-53.7-45.6171.7-176.670.3-16600110.5L130 K131 L137 S138 F173 P174 K175 L176L130-E134 PolarHBondContact O-N 3.42Å; K131-E134 PolarHBondContact O-N 3.42Å; E134-L137 PolarHBondContact O-N 2.89Å; E134-S138 PolarHBondContact O-N 3.48Å; E134-F173 HydrophobicContact CB-CD1 3.86Å; E134-F173 HydrophobicContact CG-CD1 4Å; E134-F173 VanDerWaalsContact OE2-C 3.24Å; E134-F173 WeakPolarHBondContact OE2-CA 3.3Å; E134-F173 WeakPolarHBondContact OE2-CB 3.45Å; E134-P174 WeakPolarHBondContact OE1-CD 3.47Å; E134-K175 WeakPolarHBondContact OE1-CB 3.15Å; E134-K175 VanDerWaalsContact OE1-CG 3.26Å; E134-K175 WeakPolarHBondContact OE1-CG 3.29Å; E134-K175 PolarHBondContact OE1-N 3.03Å; E134-K175 WeakPolarHBondContact OE2-CA 3.38Å; E134-K175 WeakPolarHBondContact OE2-CB 3.32Å; E134-K175 PolarHBondContact OE2-N 3.02Å; E134-K175 VanDerWaalsContact OE2-N 3.13Å; E134-L176 PolarHBondContact OE2-N 2.81Å
135D98.4Very high97.5Very high88 Ų8853.2 Ų53.247%0.47128%0.28SS..Hα-helixtrans-69-41.6176.6-71.6-22.3000112.7K131 F133 L137 S138K131-D135 IonicContact NZ-OD1 3.09Å; K131-D135 PolarHBondContact NZ-OD1 3.07Å; K131-D135 IonicContact NZ-OD2 3.98Å; K131-D135 PolarHBondContact NZ-OD2 3.25Å; K131-D135 WeakPolarHBondContact O-CB 3.27Å; K131-D135 VanDerWaalsContact O-CG 3.29Å; K131-D135 PolarHBondContact O-N 3.01Å; F133-D135 VanDerWaalsContact C-N 3.25Å; F133-D135 PolarHBondContact O-N 3.34Å; D135-L137 VanDerWaalsContact C-N 3.25Å; D135-L137 PolarHBondContact O-N 2.93Å; D135-S138 WeakPolarHBondContact O-CB 3.4Å; D135-S138 PolarHBondContact O-N 3.16Å
136R98Very high97.2Very high60 Ų6053 Ų5323%0.22629%0.286CS..Hα-helixtrans-59-39.9177.4179.262.6-179.6-168.3-2.7111.4E91 L95 M132 F133 S138 K140 L143E91-R136 IonicContact OE2-CZ 3.9Å; E91-R136 IonicContact OE2-NH1 3.06Å; E91-R136 IonicContact OE2-NH2 3.17Å; E91-R136 PolarHBondContact OE2-NH2 2.95Å; E91-R136 VanDerWaalsContact OE2-NH2 3.11Å; L95-R136 HydrophobicContact CD2-CG 4.11Å; M132-R136 WeakPolarHBondContact O-CB 3.27Å; M132-R136 PolarHBondContact O-N 2.91Å; F133-R136 PolarHBondContact O-N 3.47Å; R136-S138 PolarHBondContact O-N 3.3Å; R136-K140 WeakPolarHBondContact O-CD 3.27Å; R136-K140 PolarHBondContact O-NZ 3.34Å; R136-L143 HydrophobicContact CG-CD2 4.25Å; R136-L143 PolarHBondContact NE-O 3.44Å; R136-L143 PolarHBondContact NH2-O 2.89Å
137L98.1Very high96.8Very high9 Ų957.3 Ų57.35%0.04731%0.314CS..THydrogen-bonded Turntrans-74.7-4.1178.5-70.3167.6000113.4F133 E134 D135 N139 K140 L143 K175 L176 F179F133-L137 WeakPolarHBondContact O-CB 3.34Å; F133-L137 VanDerWaalsContact O-CG 3.29Å; F133-L137 WeakPolarHBondContact O-CG 3.48Å; F133-L137 PolarHBondContact O-N 3.14Å; E134-L137 PolarHBondContact O-N 2.89Å; D135-L137 VanDerWaalsContact C-N 3.25Å; D135-L137 PolarHBondContact O-N 2.93Å; L137-N139 PolarHBondContact O-N 2.97Å; L137-N139 VanDerWaalsContact O-N 3.1Å; L137-K140 PolarHBondContact O-N 3.04Å; L137-K140 VanDerWaalsContact O-N 3.13Å; L137-L143 HydrophobicContact CD2-CD2 4.05Å; L137-L143 HydrophobicContact CG-CD2 4.16Å; L137-K175 HydrophobicContact CB-CB 4.14Å; L137-K175 HydrophobicContact CB-CD 4.41Å; L137-L176 HydrophobicContact CD1-CD2 3.74Å; L137-L176 HydrophobicContact CD1-CG 4.48Å; L137-F179 HydrophobicContact CD1-CB 3.72Å; L137-F179 HydrophobicContact CD1-CD2 4.18Å; L137-F179 HydrophobicContact CD1-CG 3.96Å; L137-F179 HydrophobicContact CD2-CB 4.48Å; L137-F179 HydrophobicContact CD2-CD2 3.72Å; L137-F179 HydrophobicContact CD2-CE2 4.37Å; L137-F179 HydrophobicContact CD2-CG 4.33Å
138S95.1Very high96.8Very high49 Ų4955.5 Ų55.534%0.34330%0.302SS..THydrogen-bonded Turntrans-59.6118.7170.3-163.90000110.1E134 D135 R136 K140E134-S138 PolarHBondContact O-N 3.48Å; D135-S138 WeakPolarHBondContact O-CB 3.4Å; D135-S138 PolarHBondContact O-N 3.16Å; R136-S138 PolarHBondContact O-N 3.3Å; S138-K140 VanDerWaalsContact C-N 3.29Å; S138-K140 PolarHBondContact O-N 3.35Å; S138-K140 PolarHBondContact O-NZ 3.02Å
139N92Very high96.8Very high160 Ų16053.6 Ų53.686%0.85628%0.281SS*.THydrogen-bonded Turntrans59.130.3-175.9-51.6-42.8000114.9L137L137-N139 PolarHBondContact O-N 2.97Å; L137-N139 VanDerWaalsContact O-N 3.1Å
140K96.6Very high96.8Very high73 Ų7350.8 Ų50.832%0.31727%0.271SS..  trans-133.8149.9172.8-57.1-177.6-167.862.20110.8R136 L137 S138 Y142R136-K140 WeakPolarHBondContact O-CD 3.27Å; R136-K140 PolarHBondContact O-NZ 3.34Å; L137-K140 PolarHBondContact O-N 3.04Å; L137-K140 VanDerWaalsContact O-N 3.13Å; S138-K140 VanDerWaalsContact C-N 3.29Å; S138-K140 PolarHBondContact O-N 3.35Å; S138-K140 PolarHBondContact O-NZ 3.02Å; K140-Y142 VanDerWaalsContact CB-O 3.26Å; K140-Y142 WeakPolarHBondContact CB-O 3.48Å
141T95.5Very high96.8Very high67 Ų6750.7 Ų50.741%0.41127%0.271SS..SBendtrans-81.4-44.7172.8-53.30000110.6G145T141-G145 PolarHBondContact N-O 3.5Å; T141-G145 VanDerWaalsContact N-O 3.16Å
142Y98.4Very high96.8Very high26 Ų2646.1 Ų46.110%0.10225%0.25CS..BIsolated β-bridgetrans-121.5171.3179.3-57-65.3000110.4K140 N144 G145 V148 D152 F179 I183K140-Y142 VanDerWaalsContact CB-O 3.26Å; K140-Y142 WeakPolarHBondContact CB-O 3.48Å; Y142-N144 PolarHBondContact O-N 3.29Å; Y142-G145 PolarHBondContact N-O 3.32Å; Y142-G145 PolarHBondContact O-N 2.95Å; Y142-V148 HydrophobicContact CD1-CG2 3.94Å; Y142-V148 HydrophobicContact CD2-CG2 3.87Å; Y142-V148 HydrophobicContact CE1-CG2 3.6Å; Y142-V148 HydrophobicContact CE2-CG2 3.52Å; Y142-V148 HydrophobicContact CG-CG2 4.06Å; Y142-D152 WeakPolarHBondContact CB-OD1 3.33Å; Y142-F179 HydrophobicContact CD1-CE2 4.38Å; Y142-I183 HydrophobicContact CD1-CD1 4.06Å; Y142-I183 HydrophobicContact CE1-CD1 3.89Å
143L98.5Very high96.9Very high0 Ų040.3 Ų40.30%022%0.222CC..THydrogen-bonded Turntrans-61.7-29.9-176.6-67177.3000113.3L95 F133 R136 L137 P151 D152 L155 F179L95-L143 HydrophobicContact CD1-CB 3.8Å; L95-L143 HydrophobicContact CD2-CB 4.18Å; F133-L143 HydrophobicContact CD1-CD1 4.43Å; F133-L143 HydrophobicContact CD1-CD2 3.76Å; F133-L143 HydrophobicContact CE1-CD1 4.34Å; F133-L143 HydrophobicContact CE1-CD2 4.4Å; R136-L143 HydrophobicContact CG-CD2 4.25Å; R136-L143 PolarHBondContact NE-O 3.44Å; R136-L143 PolarHBondContact NH2-O 2.89Å; L137-L143 HydrophobicContact CD2-CD2 4.05Å; L137-L143 HydrophobicContact CG-CD2 4.16Å; L143-P151 HydrophobicContact CD1-CB 4.09Å; L143-D152 WeakPolarHBondContact CB-OD1 3.43Å; L143-D152 VanDerWaalsContact CG-OD1 3.28Å; L143-D152 WeakPolarHBondContact CG-OD1 3.46Å; L143-D152 PolarHBondContact N-OD1 3Å; L143-L155 HydrophobicContact CD1-CB 4.03Å; L143-L155 HydrophobicContact CD1-CD2 3.83Å; L143-L155 HydrophobicContact CD2-CD2 3.76Å; L143-L155 HydrophobicContact CG-CD2 4.11Å; L143-F179 HydrophobicContact CG-CE2 4.41Å
144N97.3Very high96.9Very high29 Ų2940.4 Ų40.416%0.15522%0.223CC..THydrogen-bonded Turntrans-105.730.6175.1-157.341000113.7E88 Y142 T149E88-N144 PolarHBondContact OE1-ND2 2.85Å; Y142-N144 PolarHBondContact O-N 3.29Å; N144-T149 HydrophobicContact CB-CG2 3.72Å
145G94.5Very high96.9Very high16 Ų1639.5 Ų39.517%0.16522%0.218CC..BIsolated β-bridgetrans101.1-11717400000112.5T141 Y142T141-G145 PolarHBondContact N-O 3.5Å; T141-G145 VanDerWaalsContact N-O 3.16Å; Y142-G145 PolarHBondContact N-O 3.32Å; Y142-G145 PolarHBondContact O-N 2.95Å
146N91.5Very high96.9Very high130 Ų13035.6 Ų35.670%0.69520%0.197SC*.SBendtrans-101.1-9.9-175.4-65.8-23.7000113.6
147C91.5Very high97Very high91 Ų9132.9 Ų32.962%0.61519%0.187SC*.SBendtrans-106.4139.3178.6-60.20000110.1
148V97.5Very high97Very high18 Ų1832.5 Ų32.511%0.10919%0.185CC..  trans-66.8141.9171.6178.40000109.5M81 Y142 D152 F153 L186M81-V148 HydrophobicContact CE-CG1 4.43Å; M81-V148 WeakPolarHBondContact CE-O 3.41Å; Y142-V148 HydrophobicContact CD1-CG2 3.94Å; Y142-V148 HydrophobicContact CD2-CG2 3.87Å; Y142-V148 HydrophobicContact CE1-CG2 3.6Å; Y142-V148 HydrophobicContact CE2-CG2 3.52Å; Y142-V148 HydrophobicContact CG-CG2 4.06Å; V148-D152 HydrophobicContact CG1-CB 4.39Å; V148-F153 HydrophobicContact CG1-CD2 4.43Å; V148-F153 HydrophobicContact CG1-CE1 4.43Å; V148-F153 HydrophobicContact CG1-CE2 3.5Å; V148-F153 VanDerWaalsContact CG1-CE2 3.5Å; V148-F153 HydrophobicContact CG1-CZ 3.49Å; V148-F153 VanDerWaalsContact CG1-CZ 3.49Å; V148-L186 HydrophobicContact CG2-CD1 4.41Å
149T98.5Very high97.2Very high6 Ų630.2 Ų30.24%0.03717%0.169CC..  trans-132.8163.3173.354.30000109.6I92 N144 P151 D152I92-T149 HydrophobicContact CD1-CG2 4.11Å; I92-T149 HydrophobicContact CG1-CG2 4.43Å; N144-T149 HydrophobicContact CB-CG2 3.72Å; T149-P151 VanDerWaalsContact C-N 3.32Å; T149-P151 WeakPolarHBondContact OG1-CD 3.35Å; T149-D152 PolarHBondContact N-OD2 3.02Å; T149-D152 VanDerWaalsContact O-CB 3.31Å; T149-D152 WeakPolarHBondContact O-CB 3.48Å; T149-D152 PolarHBondContact O-N 3.47Å; T149-D152 PolarHBondContact OG1-OD2 3.35Å
150H98.8Very high97.5Very high0 Ų023.4 Ų23.40%013%0.133CC..Hα-helixtrans-60-30.2-179.169.8-82.9000115L20 I72 A76 I92 E96 D152 F153 M154L20-H150 HydrophobicContact CD2-CB 3.97Å; I72-H150 HydrophobicContact CD1-CB 3.9Å; I72-H150 HydrophobicContact CG1-CB 3.91Å; A76-H150 HydrophobicContact CB-CB 4.22Å; I92-H150 VanDerWaalsContact CG2-CE1 3.44Å; I92-H150 WeakPolarHBondContact CG2-CE1 3.34Å; E96-H150 IonicContact OE2-CD2 3.83Å; E96-H150 IonicContact OE2-CE1 3.77Å; E96-H150 IonicContact OE2-NE2 2.78Å; E96-H150 PolarHBondContact OE2-NE2 2.99Å; H150-D152 PolarHBondContact O-N 3.22Å; H150-F153 PolarHBondContact O-N 3.48Å; H150-M154 WeakPolarHBondContact O-CG 3.46Å; H150-M154 PolarHBondContact O-N 2.84Å
151P98.8Very high97.6Very high0 Ų019.9 Ų19.90%012%0.117CC..Hα-helixtrans-62.3-22.1172.8-24.837.6000114.1I92 L95 E96 L143 T149 M154 L155I92-P151 HydrophobicContact CG2-CG 3.99Å; L95-P151 HydrophobicContact CB-CB 3.9Å; L95-P151 HydrophobicContact CB-CG 4.11Å; E96-P151 HydrophobicContact CB-CG 4.44Å; L143-P151 HydrophobicContact CD1-CB 4.09Å; T149-P151 VanDerWaalsContact C-N 3.32Å; T149-P151 WeakPolarHBondContact OG1-CD 3.35Å; P151-M154 PolarHBondContact O-N 3.46Å; P151-L155 WeakPolarHBondContact O-CB 3.37Å; P151-L155 PolarHBondContact O-N 2.9Å
152D98.9Very high97.7Very high0 Ų016.7 Ų16.70%010%0.098CC..Hα-helixtrans-65.7-44177-64.4-65.6000111.2Y142 L143 V148 T149 H150 M154 L155 Y156 F179 I183Y142-D152 WeakPolarHBondContact CB-OD1 3.33Å; L143-D152 WeakPolarHBondContact CB-OD1 3.43Å; L143-D152 VanDerWaalsContact CG-OD1 3.28Å; L143-D152 WeakPolarHBondContact CG-OD1 3.46Å; L143-D152 PolarHBondContact N-OD1 3Å; V148-D152 HydrophobicContact CG1-CB 4.39Å; T149-D152 PolarHBondContact N-OD2 3.02Å; T149-D152 VanDerWaalsContact O-CB 3.31Å; T149-D152 WeakPolarHBondContact O-CB 3.48Å; T149-D152 PolarHBondContact O-N 3.47Å; T149-D152 PolarHBondContact OG1-OD2 3.35Å; H150-D152 PolarHBondContact O-N 3.22Å; D152-M154 VanDerWaalsContact C-N 3.33Å; D152-L155 PolarHBondContact O-N 3.45Å; D152-Y156 WeakPolarHBondContact O-CB 3.46Å; D152-Y156 PolarHBondContact O-N 2.93Å; D152-F179 HydrophobicContact CB-CE2 4.19Å; D152-F179 HydrophobicContact CB-CZ 3.92Å; D152-F179 WeakPolarHBondContact O-CZ 3.49Å; D152-F179 WeakPolarHBondContact OD1-CE2 3.1Å; D152-I183 HydrophobicContact CB-CD1 4.06Å
153F98.9Very high97.7Very high0 Ų017.5 Ų17.50%010%0.104CC..Hα-helixtrans-69.2-31.9174.7-59.5-59000112.7P16 L19 L20 H23 V148 H150 D157 I183 L186 I189P16-F153 HydrophobicContact CB-CB 4.49Å; L19-F153 HydrophobicContact CB-CB 4Å; L19-F153 HydrophobicContact CB-CD1 3.74Å; L19-F153 HydrophobicContact CB-CE1 4.5Å; L19-F153 HydrophobicContact CB-CG 3.95Å; L19-F153 HydrophobicContact CD1-CB 4.38Å; L20-F153 HydrophobicContact CB-CD2 3.9Å; L20-F153 HydrophobicContact CB-CE2 4.29Å; L20-F153 HydrophobicContact CD1-CD2 3.88Å; L20-F153 HydrophobicContact CD1-CE2 3.67Å; L20-F153 HydrophobicContact CG-CD2 4.5Å; H23-F153 HydrophobicContact CB-CE1 4.1Å; H23-F153 HydrophobicContact CB-CE2 4Å; H23-F153 HydrophobicContact CB-CZ 3.39Å; H23-F153 AromaticContact CD2-CE2 3.91Å; H23-F153 AromaticContact CD2-CZ 3.58Å; H23-F153 AromaticContact CG-CZ 3.41Å; H23-F153 VanDerWaalsContact CG-CZ 3.41Å; V148-F153 HydrophobicContact CG1-CD2 4.43Å; V148-F153 HydrophobicContact CG1-CE1 4.43Å; V148-F153 HydrophobicContact CG1-CE2 3.5Å; V148-F153 VanDerWaalsContact CG1-CE2 3.5Å; V148-F153 HydrophobicContact CG1-CZ 3.49Å; V148-F153 VanDerWaalsContact CG1-CZ 3.49Å; H150-F153 PolarHBondContact O-N 3.48Å; F153-D157 PolarHBondContact O-N 3.26Å; F153-D157 VanDerWaalsContact O-N 3.08Å; F153-I183 HydrophobicContact CD1-CG2 4.19Å; F153-I183 HydrophobicContact CE1-CG2 4.26Å; F153-L186 HydrophobicContact CE1-CD1 4.3Å; F153-I189 HydrophobicContact CD1-CD1 4.4Å; F153-I189 HydrophobicContact CE1-CD1 3.8Å; F153-I189 HydrophobicContact CE1-CG1 4.04Å
154M98.9Very high97.7Very high8 Ų821.4 Ų21.44%0.03912%0.119CC..Hα-helixtrans-66.2-44.9172.9-61.4172.861.300111.2P16 M69 I72 E96 V99 L100 H150 P151 D152 D157 A158P16-M154 HydrophobicContact CB-CB 4.37Å; P16-M154 HydrophobicContact CB-CG 3.77Å; P16-M154 HydrophobicContact CG-CB 4.44Å; P16-M154 HydrophobicContact CG-CG 4.19Å; M69-M154 HydrophobicContact CE-CE 3.53Å; M69-M154 HydrophobicContact CE-SD 3.76Å; M69-M154 HydrophobicContact SD-CE 3.98Å; I72-M154 HydrophobicContact CD1-CG 4.06Å; E96-M154 HydrophobicContact CG-CE 3.76Å; E96-M154 HydrophobicContact CG-SD 3.93Å; V99-M154 HydrophobicContact CB-CB 4.34Å; V99-M154 HydrophobicContact CB-CE 4.43Å; V99-M154 VanDerWaalsContact CG1-C 3.47Å; V99-M154 HydrophobicContact CG1-CB 3.63Å; V99-M154 HydrophobicContact CG1-CE 4.4Å; V99-M154 WeakPolarHBondContact CG1-O 3.37Å; L100-M154 HydrophobicContact CD1-CE 4.44Å; L100-M154 HydrophobicContact CD2-CE 3.93Å; L100-M154 HydrophobicContact CG-CE 3.83Å; H150-M154 WeakPolarHBondContact O-CG 3.46Å; H150-M154 PolarHBondContact O-N 2.84Å; P151-M154 PolarHBondContact O-N 3.46Å; D152-M154 VanDerWaalsContact C-N 3.33Å; M154-D157 PolarHBondContact O-N 2.85Å; M154-A158 WeakPolarHBondContact O-CB 3.3Å; M154-A158 PolarHBondContact O-N 3.16Å
155L98.9Very high97.7Very high0 Ų020.3 Ų20.30%011%0.113CC..Hα-helixtrans-66.2-42178.6179.560.1000110.1V99 F133 L143 P151 D152 D157 A158 L159 L176 F179V99-L155 HydrophobicContact CG2-CB 3.89Å; V99-L155 HydrophobicContact CG2-CD1 4.32Å; F133-L155 HydrophobicContact CB-CD2 4.21Å; F133-L155 HydrophobicContact CD1-CD1 4.27Å; F133-L155 HydrophobicContact CD1-CD2 3.77Å; F133-L155 HydrophobicContact CD2-CD1 4.16Å; F133-L155 HydrophobicContact CE1-CD1 4.41Å; F133-L155 HydrophobicContact CE1-CD2 4.35Å; F133-L155 HydrophobicContact CE2-CD1 4.32Å; F133-L155 HydrophobicContact CG-CD1 4.13Å; F133-L155 HydrophobicContact CG-CD2 4.05Å; F133-L155 HydrophobicContact CZ-CD1 4.43Å; L143-L155 HydrophobicContact CD1-CB 4.03Å; L143-L155 HydrophobicContact CD1-CD2 3.83Å; L143-L155 HydrophobicContact CD2-CD2 3.76Å; L143-L155 HydrophobicContact CG-CD2 4.11Å; P151-L155 WeakPolarHBondContact O-CB 3.37Å; P151-L155 PolarHBondContact O-N 2.9Å; D152-L155 PolarHBondContact O-N 3.45Å; L155-D157 PolarHBondContact O-N 3.24Å; L155-A158 PolarHBondContact O-N 3.48Å; L155-L159 HydrophobicContact CD1-CD1 4.39Å; L155-L159 HydrophobicContact CD1-CD2 4.27Å; L155-L159 HydrophobicContact CD1-CG 4.02Å; L155-L159 HydrophobicContact CG-CD1 4.06Å; L155-L159 HydrophobicContact CG-CG 4.16Å; L155-L159 WeakPolarHBondContact O-CB 3.49Å; L155-L159 VanDerWaalsContact O-CG 3.25Å; L155-L159 WeakPolarHBondContact O-CG 3.25Å; L155-L159 PolarHBondContact O-N 3.48Å; L155-L176 HydrophobicContact CD2-CD2 4.09Å; L155-F179 HydrophobicContact CB-CE1 4Å; L155-F179 HydrophobicContact CB-CZ 4.26Å; L155-F179 HydrophobicContact CD2-CD1 4.08Å; L155-F179 HydrophobicContact CD2-CE1 3.7Å; L155-F179 HydrophobicContact CD2-CZ 4.06Å; L155-F179 HydrophobicContact CG-CD1 4.39Å; L155-F179 HydrophobicContact CG-CE1 3.8Å; L155-F179 HydrophobicContact CG-CZ 4.4Å
156Y98.9Very high97.8Very high6 Ų622.1 Ų22.12%0.02412%0.119CC..Hα-helixtrans-54.1-49.2173.6170.5-94.2000112.3L19 D152 A158 L159 D160 K180 I183 E184 L193L19-Y156 HydrophobicContact CD1-CD1 3.43Å; L19-Y156 VanDerWaalsContact CD1-CD1 3.43Å; L19-Y156 HydrophobicContact CD1-CE1 3.75Å; L19-Y156 HydrophobicContact CD2-CE1 4.26Å; D152-Y156 WeakPolarHBondContact O-CB 3.46Å; D152-Y156 PolarHBondContact O-N 2.93Å; Y156-A158 PolarHBondContact O-N 3.15Å; Y156-L159 PolarHBondContact O-N 2.99Å; Y156-D160 WeakPolarHBondContact O-CB 3.37Å; Y156-D160 PolarHBondContact O-N 3.14Å; Y156-K180 HydrophobicContact CD2-CG 3.97Å; Y156-K180 HydrophobicContact CE2-CG 3.95Å; Y156-I183 HydrophobicContact CD1-CG2 4.34Å; Y156-I183 HydrophobicContact CD2-CB 3.86Å; Y156-I183 HydrophobicContact CD2-CG2 3.69Å; Y156-I183 HydrophobicContact CE2-CG2 4.31Å; Y156-I183 HydrophobicContact CG-CB 4.27Å; Y156-I183 HydrophobicContact CG-CG2 3.7Å; Y156-E184 HydrophobicContact CE2-CG 3.57Å; Y156-L193 WeakPolarHBondContact OH-CD1 3.34Å
157D98.9Very high98.1Very high2 Ų220.3 Ų20.31%0.01112%0.117CC..Hα-helixtrans-60.5-45.1175.5178.675.4000111.6Q15 P16 R103 F153 M154 L155 L159 D160 V161Q15-D157 WeakPolarHBondContact CB-OD1 3.39Å; Q15-D157 WeakPolarHBondContact CG-OD1 3.45Å; P16-D157 HydrophobicContact CG-CB 3.85Å; R103-D157 WeakPolarHBondContact CD-OD2 3.44Å; R103-D157 IonicContact CZ-OD2 2.72Å; R103-D157 IonicContact NE-OD2 3.83Å; R103-D157 PolarHBondContact NE-OD2 2.77Å; F153-D157 PolarHBondContact O-N 3.26Å; F153-D157 VanDerWaalsContact O-N 3.08Å; M154-D157 PolarHBondContact O-N 2.85Å; L155-D157 PolarHBondContact O-N 3.24Å; D157-L159 VanDerWaalsContact C-N 3.35Å; D157-L159 PolarHBondContact O-N 2.94Å; D157-D160 PolarHBondContact O-N 3.4Å; D157-V161 WeakPolarHBondContact O-CB 3.36Å; D157-V161 VanDerWaalsContact O-CG2 3.28Å; D157-V161 WeakPolarHBondContact O-CG2 3.49Å; D157-V161 PolarHBondContact O-N 3.05Å
158A98.9Very high98.4Very high1 Ų122.1 Ų22.11%0.00812%0.116CC..Hα-helixtrans-60.7-42.9178.900000112.2V99 I102 R103 M154 L155 Y156 V161 V162V99-A158 HydrophobicContact CG1-CB 4.09Å; I102-A158 HydrophobicContact CB-CB 4.48Å; I102-A158 HydrophobicContact CG2-CB 4.15Å; R103-A158 HydrophobicContact CB-CB 4.32Å; M154-A158 WeakPolarHBondContact O-CB 3.3Å; M154-A158 PolarHBondContact O-N 3.16Å; L155-A158 PolarHBondContact O-N 3.48Å; Y156-A158 PolarHBondContact O-N 3.15Å; A158-V161 PolarHBondContact O-N 3.09Å; A158-V162 WeakPolarHBondContact O-CG2 3.4Å; A158-V162 PolarHBondContact O-N 2.93Å
159L98.8Very high98.5Very high1 Ų122 Ų221%0.00512%0.116CC..Hα-helixtrans-64.4-46176.7-67.7176.5000111.6L130 L155 Y156 D157 V161 V162 L163 L170 L176 F179 K180L130-L159 HydrophobicContact CD2-CD2 3.93Å; L155-L159 HydrophobicContact CD1-CD1 4.39Å; L155-L159 HydrophobicContact CD1-CD2 4.27Å; L155-L159 HydrophobicContact CD1-CG 4.02Å; L155-L159 HydrophobicContact CG-CD1 4.06Å; L155-L159 HydrophobicContact CG-CG 4.16Å; L155-L159 WeakPolarHBondContact O-CB 3.49Å; L155-L159 VanDerWaalsContact O-CG 3.25Å; L155-L159 WeakPolarHBondContact O-CG 3.25Å; L155-L159 PolarHBondContact O-N 3.48Å; Y156-L159 PolarHBondContact O-N 2.99Å; D157-L159 VanDerWaalsContact C-N 3.35Å; D157-L159 PolarHBondContact O-N 2.94Å; L159-V161 VanDerWaalsContact C-N 3.3Å; L159-V161 PolarHBondContact O-N 3.23Å; L159-V162 WeakPolarHBondContact O-CG2 3.39Å; L159-V162 PolarHBondContact O-N 2.83Å; L159-L163 WeakPolarHBondContact O-CB 3.48Å; L159-L163 VanDerWaalsContact O-CG 3.3Å; L159-L163 WeakPolarHBondContact O-CG 3.31Å; L159-L163 PolarHBondContact O-N 3.17Å; L159-L170 HydrophobicContact CD2-CD1 4.11Å; L159-L170 HydrophobicContact CD2-CD2 3.86Å; L159-L176 HydrophobicContact CD1-CB 4.5Å; L159-L176 HydrophobicContact CD1-CD2 4.16Å; L159-L176 HydrophobicContact CD2-CD1 4.26Å; L159-L176 HydrophobicContact CD2-CD2 4.29Å; L159-F179 HydrophobicContact CD1-CD1 3.89Å; L159-F179 HydrophobicContact CD1-CE1 4.29Å; L159-K180 HydrophobicContact CD1-CB 4.29Å
160D98.6Very high98.5Very high17 Ų1722.1 Ų22.19%0.09112%0.116CC..Hα-helixtrans-57.5-45.4176.2-173.760.1000110.9K11 Y156 D157 L163 Y164K11-D160 IonicContact NZ-OD2 3.15Å; K11-D160 PolarHBondContact NZ-OD2 2.92Å; Y156-D160 WeakPolarHBondContact O-CB 3.37Å; Y156-D160 PolarHBondContact O-N 3.14Å; D157-D160 PolarHBondContact O-N 3.4Å; D160-L163 PolarHBondContact O-N 3.13Å; D160-Y164 WeakPolarHBondContact O-CD2 3.33Å; D160-Y164 PolarHBondContact O-N 2.94Å
161V98.6Very high98.4Very high0 Ų028 Ų280%015%0.147CC..Hα-helixtrans-64.8-45.9179.3171.10000112.7V106 D157 A158 L159 L163 Y164 M165 L203 F210V106-V161 HydrophobicContact CB-CG1 4.33Å; V106-V161 HydrophobicContact CG1-CG1 3.76Å; V106-V161 HydrophobicContact CG2-CG1 4.23Å; D157-V161 WeakPolarHBondContact O-CB 3.36Å; D157-V161 VanDerWaalsContact O-CG2 3.28Å; D157-V161 WeakPolarHBondContact O-CG2 3.49Å; D157-V161 PolarHBondContact O-N 3.05Å; A158-V161 PolarHBondContact O-N 3.09Å; L159-V161 VanDerWaalsContact C-N 3.3Å; L159-V161 PolarHBondContact O-N 3.23Å; V161-L163 VanDerWaalsContact C-N 3.3Å; V161-L163 PolarHBondContact O-N 3.16Å; V161-Y164 PolarHBondContact O-N 2.85Å; V161-M165 PolarHBondContact O-N 3.28Å; V161-L203 HydrophobicContact CG1-CD1 4.36Å; V161-L203 HydrophobicContact CG2-CB 4.38Å; V161-L203 HydrophobicContact CG2-CD1 4.45Å; V161-F210 HydrophobicContact CG1-CE1 4.18Å
162V98.6Very high98.4Very high0 Ų035.5 Ų35.50%018%0.183CC..Hα-helixtrans-70.9-26.5-178.8-62.40000112.6I102 V106 F122 L126 A158 L159 Y164 M165 D166I102-V162 HydrophobicContact CG2-CG1 3.87Å; V106-V162 HydrophobicContact CG2-CG1 3.92Å; F122-V162 HydrophobicContact CE1-CG1 4.1Å; F122-V162 HydrophobicContact CZ-CG1 4.14Å; L126-V162 HydrophobicContact CD1-CG1 4.27Å; L126-V162 HydrophobicContact CD2-CB 4.05Å; L126-V162 HydrophobicContact CD2-CG1 4.19Å; L126-V162 HydrophobicContact CD2-CG2 4.4Å; A158-V162 WeakPolarHBondContact O-CG2 3.4Å; A158-V162 PolarHBondContact O-N 2.93Å; L159-V162 WeakPolarHBondContact O-CG2 3.39Å; L159-V162 PolarHBondContact O-N 2.83Å; V162-Y164 VanDerWaalsContact C-N 3.3Å; V162-Y164 PolarHBondContact O-N 3.43Å; V162-M165 WeakPolarHBondContact O-CA 3.4Å; V162-M165 WeakPolarHBondContact O-CB 3.42Å; V162-M165 PolarHBondContact O-N 3.06Å; V162-D166 PolarHBondContact O-N 2.77Å
163L98.2Very high98.4Very high43 Ų4336 Ų3623%0.22519%0.185CC..Hα-helixtrans-65.9-29.7172.6-77.8167.8000113L159 D160 V161 M165 D166 S167 L170 K180L159-L163 WeakPolarHBondContact O-CB 3.48Å; L159-L163 VanDerWaalsContact O-CG 3.3Å; L159-L163 WeakPolarHBondContact O-CG 3.31Å; L159-L163 PolarHBondContact O-N 3.17Å; D160-L163 PolarHBondContact O-N 3.13Å; V161-L163 VanDerWaalsContact C-N 3.3Å; V161-L163 PolarHBondContact O-N 3.16Å; L163-M165 VanDerWaalsContact C-N 3.3Å; L163-D166 CarbonylContact O-C 3.38Å; L163-S167 VanDerWaalsContact O-CA 3.29Å; L163-S167 WeakPolarHBondContact O-CA 3.45Å; L163-S167 PolarHBondContact O-N 3.24Å; L163-L170 HydrophobicContact CD1-CD1 3.82Å; L163-L170 HydrophobicContact CD2-CB 4.36Å; L163-L170 HydrophobicContact CD2-CD1 3.91Å; L163-L170 HydrophobicContact CD2-CG 3.84Å; L163-L170 HydrophobicContact CG-CD1 3.93Å; L163-L170 HydrophobicContact CG-CG 4.23Å; L163-K180 HydrophobicContact CD1-CD 3.78Å
164Y97.8Very high98.3Very high81 Ų8139.8 Ų39.832%0.31821%0.209SC..Hα-helixtrans-71.7-25.3168.8-83.1-87.3000112.6D160 V161 V162 W201 L203 P216D160-Y164 WeakPolarHBondContact O-CD2 3.33Å; D160-Y164 PolarHBondContact O-N 2.94Å; V161-Y164 PolarHBondContact O-N 2.85Å; V162-Y164 VanDerWaalsContact C-N 3.3Å; V162-Y164 PolarHBondContact O-N 3.43Å; Y164-W201 HydrophobicContact CD1-CH2 4.38Å; Y164-W201 AromaticContact CD1-CZ3 3.65Å; Y164-W201 HydrophobicContact CD1-CZ3 3.65Å; Y164-W201 HydrophobicContact CE1-CE3 4.19Å; Y164-W201 AromaticContact CE1-CZ3 3.7Å; Y164-W201 HydrophobicContact CE1-CZ3 3.7Å; Y164-W201 HydrophobicContact CG-CZ3 4.16Å; Y164-L203 HydrophobicContact CD2-CD1 3.9Å; Y164-L203 HydrophobicContact CD2-CD2 4.15Å; Y164-L203 HydrophobicContact CE2-CD2 4.24Å; Y164-L203 HydrophobicContact CG-CD1 3.85Å; Y164-P216 HydrophobicContact CE1-CB 4.32Å
165M97.7Very high98.3Very high7 Ų743.5 Ų43.53%0.03423%0.225CC..Hα-helixtrans-79.4-43.2178.4-175.3173.7-61.500111.6V106 I109 Y115 K119 F122 L123 V161 V162 L163 F210V106-M165 HydrophobicContact CB-CE 4.25Å; V106-M165 HydrophobicContact CG1-CE 3.65Å; V106-M165 HydrophobicContact CG2-CE 3.92Å; I109-M165 HydrophobicContact CD1-CE 4.22Å; Y115-M165 HydrophobicContact CE2-CE 4.11Å; Y115-M165 WeakPolarHBondContact OH-CG 3.33Å; K119-M165 HydrophobicContact CD-CG 4.16Å; K119-M165 WeakPolarHBondContact CE-O 3.45Å; K119-M165 HydrophobicContact CG-CG 4.04Å; K119-M165 HydrophobicContact CG-SD 4.03Å; K119-M165 PolarHBondContact NZ-O 2.94Å; F122-M165 HydrophobicContact CD1-CE 4.36Å; F122-M165 HydrophobicContact CD1-SD 3.5Å; F122-M165 VanDerWaalsContact CD1-SD 3.5Å; F122-M165 HydrophobicContact CE1-CE 4.37Å; F122-M165 HydrophobicContact CE1-SD 3.76Å; L123-M165 HydrophobicContact CD2-CG 4.19Å; L123-M165 HydrophobicContact CD2-SD 4.05Å; L123-M165 HydrophobicContact CG-SD 4.31Å; V161-M165 PolarHBondContact O-N 3.28Å; V162-M165 WeakPolarHBondContact O-CA 3.4Å; V162-M165 WeakPolarHBondContact O-CB 3.42Å; V162-M165 PolarHBondContact O-N 3.06Å; L163-M165 VanDerWaalsContact C-N 3.3Å; M165-F210 HydrophobicContact CB-CE1 4.27Å; M165-F210 HydrophobicContact CB-CE2 3.91Å; M165-F210 HydrophobicContact CB-CZ 3.59Å; M165-F210 HydrophobicContact CE-CD1 3.8Å; M165-F210 HydrophobicContact CE-CE1 3.61Å; M165-F210 HydrophobicContact CE-CG 4.41Å; M165-F210 HydrophobicContact CE-CZ 4.08Å; M165-F210 HydrophobicContact CG-CE2 4.46Å; M165-F210 HydrophobicContact CG-CZ 4.4Å
166D97.8Very high98.3Very high53 Ų5343.5 Ų43.528%0.28323%0.225SC..  trans-147.7107.1174.5173.413.4000109.4L123 V162 L163 Q168 C169L123-D166 HydrophobicContact CD1-CB 4.07Å; L123-D166 HydrophobicContact CD2-CB 3.92Å; V162-D166 PolarHBondContact O-N 2.77Å; L163-D166 CarbonylContact O-C 3.38Å; D166-Q168 PolarHBondContact O-N 2.75Å; D166-Q168 PolarHBondContact OD1-N 2.85Å; D166-C169 HydrophobicContact CB-CB 4.1Å; D166-C169 WeakPolarHBondContact O-CB 3.38Å; D166-C169 PolarHBondContact O-N 3.46Å; D166-C169 PolarHBondContact O-SG 2.86Å
167S97.2Very high98.3Very high93 Ų9346.8 Ų46.865%0.6525%0.246SC*.THydrogen-bonded Turntrans-62.3-14.9-178.6650000114.5L163L163-S167 VanDerWaalsContact O-CA 3.29Å; L163-S167 WeakPolarHBondContact O-CA 3.45Å; L163-S167 PolarHBondContact O-N 3.24Å
168Q97.9Very high98.2Very high129 Ų12950.4 Ų50.460%0.60327%0.271SS*.THydrogen-bonded Turntrans-104.2-3.2-177.1-63.5-176-21.500113.1D166 L170 N171D166-Q168 PolarHBondContact O-N 2.75Å; D166-Q168 PolarHBondContact OD1-N 2.85Å; Q168-L170 PolarHBondContact O-N 2.85Å; Q168-N171 WeakPolarHBondContact O-CB 3.21Å; Q168-N171 VanDerWaalsContact O-CG 3.29Å; Q168-N171 PolarHBondContact O-N 3.31Å
169C98.3Very high98.2Very high16 Ų1650.6 Ų50.611%0.10827%0.272CS..THydrogen-bonded Turntrans-61.9-16.8-172.968.80000114.8L126 D166 F173L126-C169 HydrophobicContact CD2-CB 4.07Å; D166-C169 HydrophobicContact CB-CB 4.1Å; D166-C169 WeakPolarHBondContact O-CB 3.38Å; D166-C169 PolarHBondContact O-N 3.46Å; D166-C169 PolarHBondContact O-SG 2.86Å; C169-F173 WeakPolarHBondContact O-CD2 3.47Å; C169-F173 WeakPolarHBondContact O-CE2 3.43Å
170L98.5Very high98.2Very high8 Ų852 Ų524%0.04228%0.278CS..THydrogen-bonded Turntrans-100.30.9178.2-57.1-169.9000114.4L130 L159 L163 Q168 E172 F173 L176 V177L130-L170 HydrophobicContact CD1-CD2 3.73Å; L130-L170 HydrophobicContact CD2-CD2 4.19Å; L159-L170 HydrophobicContact CD2-CD1 4.11Å; L159-L170 HydrophobicContact CD2-CD2 3.86Å; L163-L170 HydrophobicContact CD1-CD1 3.82Å; L163-L170 HydrophobicContact CD2-CB 4.36Å; L163-L170 HydrophobicContact CD2-CD1 3.91Å; L163-L170 HydrophobicContact CD2-CG 3.84Å; L163-L170 HydrophobicContact CG-CD1 3.93Å; L163-L170 HydrophobicContact CG-CG 4.23Å; Q168-L170 PolarHBondContact O-N 2.85Å; L170-E172 PolarHBondContact O-N 3.41Å; L170-E172 VanDerWaalsContact O-N 3.17Å; L170-F173 PolarHBondContact O-N 3.29Å; L170-L176 HydrophobicContact CD2-CD1 4.37Å; L170-V177 HydrophobicContact CB-CG2 3.88Å
171N98.1Very high98.2Very high122 Ų12257.2 Ų57.265%0.65230%0.3SS*.THydrogen-bonded Turntrans-59-31.7-174.8-76.9-6.2000113.5Q168Q168-N171 WeakPolarHBondContact O-CB 3.21Å; Q168-N171 VanDerWaalsContact O-CG 3.29Å; Q168-N171 PolarHBondContact O-N 3.31Å
172E97.8Very high98.1Very high159 Ų15959 Ų5974%0.74331%0.312SS*.THydrogen-bonded Turntrans-91.13.2178.4-59.6-171.2150.300113.5L170 P174L170-E172 PolarHBondContact O-N 3.41Å; L170-E172 VanDerWaalsContact O-N 3.17Å; E172-P174 VanDerWaalsContact C-CD 3.49Å; E172-P174 WeakPolarHBondContact O-CD 3.47Å
173F98.5Very high98.1Very high11 Ų1159 Ų595%0.04831%0.312CS..  trans-126.167.5-171.9-55.2-74.2000112P127 L130 K131 E134 C169 L170 K175 L176 V177P127-F173 HydrophobicContact CB-CE2 4.46Å; P127-F173 HydrophobicContact CB-CZ 4.03Å; L130-F173 HydrophobicContact CB-CD1 4.22Å; L130-F173 HydrophobicContact CB-CD2 4.09Å; L130-F173 HydrophobicContact CB-CE1 4Å; L130-F173 HydrophobicContact CB-CE2 3.86Å; L130-F173 HydrophobicContact CB-CG 4.26Å; L130-F173 HydrophobicContact CB-CZ 3.81Å; L130-F173 HydrophobicContact CD1-CD2 3.91Å; L130-F173 HydrophobicContact CD1-CE2 3.74Å; L130-F173 HydrophobicContact CD1-CZ 4.46Å; L130-F173 HydrophobicContact CG-CE2 4.48Å; K131-F173 HydrophobicContact CB-CE1 4.09Å; K131-F173 HydrophobicContact CD-CE1 4.3Å; E134-F173 HydrophobicContact CB-CD1 3.86Å; E134-F173 HydrophobicContact CG-CD1 4Å; E134-F173 VanDerWaalsContact OE2-C 3.24Å; E134-F173 WeakPolarHBondContact OE2-CA 3.3Å; E134-F173 WeakPolarHBondContact OE2-CB 3.45Å; C169-F173 WeakPolarHBondContact O-CD2 3.47Å; C169-F173 WeakPolarHBondContact O-CE2 3.43Å; L170-F173 PolarHBondContact O-N 3.29Å; F173-K175 VanDerWaalsContact C-N 3.27Å; F173-K175 PolarHBondContact O-N 3.33Å; F173-L176 HydrophobicContact CB-CB 3.99Å; F173-L176 HydrophobicContact CB-CD1 3.81Å; F173-L176 HydrophobicContact CB-CG 4.17Å; F173-L176 HydrophobicContact CD1-CD1 4.48Å; F173-L176 HydrophobicContact CG-CD1 4.13Å; F173-L176 WeakPolarHBondContact O-CB 3.15Å; F173-L176 PolarHBondContact O-N 3.1Å; F173-L176 VanDerWaalsContact O-N 3.12Å; F173-V177 PolarHBondContact O-N 3.05Å; F173-V177 VanDerWaalsContact O-N 3.1Å
174P98.1Very high98.1Very high79 Ų7959.7 Ų59.751%0.51331%0.314SS..Hα-helixtrans-62.8-27.7-17425.5-35.5000114E134 E172 S178E134-P174 WeakPolarHBondContact OE1-CD 3.47Å; E172-P174 VanDerWaalsContact C-CD 3.49Å; E172-P174 WeakPolarHBondContact O-CD 3.47Å; P174-S178 WeakPolarHBondContact O-CB 3.48Å; P174-S178 PolarHBondContact O-N 2.85Å; P174-S178 PolarHBondContact O-OG 3.11Å
175K98.4Very high98.2Very high86 Ų8660 Ų6037%0.37432%0.321SS..Hα-helixtrans-73.1-36.3175-59.7-178.8-164.2-47.50111.4E134 L137 F173 S178 F179E134-K175 WeakPolarHBondContact OE1-CB 3.15Å; E134-K175 VanDerWaalsContact OE1-CG 3.26Å; E134-K175 WeakPolarHBondContact OE1-CG 3.29Å; E134-K175 PolarHBondContact OE1-N 3.03Å; E134-K175 WeakPolarHBondContact OE2-CA 3.38Å; E134-K175 WeakPolarHBondContact OE2-CB 3.32Å; E134-K175 PolarHBondContact OE2-N 3.02Å; E134-K175 VanDerWaalsContact OE2-N 3.13Å; L137-K175 HydrophobicContact CB-CB 4.14Å; L137-K175 HydrophobicContact CB-CD 4.41Å; F173-K175 VanDerWaalsContact C-N 3.27Å; F173-K175 PolarHBondContact O-N 3.33Å; K175-S178 PolarHBondContact O-N 2.82Å; K175-F179 VanDerWaalsContact O-CB 3.24Å; K175-F179 WeakPolarHBondContact O-CB 3.23Å; K175-F179 PolarHBondContact O-N 3.41Å
176L98.7Very high98.2Very high0 Ų060.7 Ų60.70%033%0.325CS..Hα-helixtrans-63.4-40.6171.6-73.1178000112.6L130 F133 E134 L137 L155 L159 L170 F173 S178 F179 K180L130-L176 HydrophobicContact CB-CD1 3.78Å; L130-L176 HydrophobicContact CD2-CD1 3.86Å; L130-L176 HydrophobicContact CG-CD1 4.31Å; F133-L176 HydrophobicContact CB-CD2 3.75Å; E134-L176 PolarHBondContact OE2-N 2.81Å; L137-L176 HydrophobicContact CD1-CD2 3.74Å; L137-L176 HydrophobicContact CD1-CG 4.48Å; L155-L176 HydrophobicContact CD2-CD2 4.09Å; L159-L176 HydrophobicContact CD1-CB 4.5Å; L159-L176 HydrophobicContact CD1-CD2 4.16Å; L159-L176 HydrophobicContact CD2-CD1 4.26Å; L159-L176 HydrophobicContact CD2-CD2 4.29Å; L170-L176 HydrophobicContact CD2-CD1 4.37Å; F173-L176 HydrophobicContact CB-CB 3.99Å; F173-L176 HydrophobicContact CB-CD1 3.81Å; F173-L176 HydrophobicContact CB-CG 4.17Å; F173-L176 HydrophobicContact CD1-CD1 4.48Å; F173-L176 HydrophobicContact CG-CD1 4.13Å; F173-L176 WeakPolarHBondContact O-CB 3.15Å; F173-L176 PolarHBondContact O-N 3.1Å; F173-L176 VanDerWaalsContact O-N 3.12Å; L176-S178 VanDerWaalsContact C-N 3.33Å; L176-S178 PolarHBondContact O-N 2.87Å; L176-F179 PolarHBondContact O-N 2.99Å; L176-K180 PolarHBondContact O-N 3.37Å
177V98.4Very high98.2Very high75 Ų7562 Ų6246%0.45534%0.336SS..Hα-helixtrans-59.9-46172.6175.90000110.7L170 F173 K180 K181L170-V177 HydrophobicContact CB-CG2 3.88Å; F173-V177 PolarHBondContact O-N 3.05Å; F173-V177 VanDerWaalsContact O-N 3.1Å; V177-K180 PolarHBondContact O-N 2.94Å; V177-K181 PolarHBondContact O-N 3.26Å
178S97.6Very high98.3Very high77 Ų7759.9 Ų59.954%0.53832%0.316SS..Hα-helixtrans-64.7-40.4178.1-57.10000112.3P174 K175 L176 K181 C182P174-S178 WeakPolarHBondContact O-CB 3.48Å; P174-S178 PolarHBondContact O-N 2.85Å; P174-S178 PolarHBondContact O-OG 3.11Å; K175-S178 PolarHBondContact O-N 2.82Å; L176-S178 VanDerWaalsContact C-N 3.33Å; L176-S178 PolarHBondContact O-N 2.87Å; S178-K181 PolarHBondContact O-N 3.42Å; S178-C182 WeakPolarHBondContact O-CB 3.32Å; S178-C182 PolarHBondContact O-N 2.99Å
179F98.6Very high98.3Very high5 Ų553.7 Ų53.72%0.02229%0.287CS..Hα-helixtrans-62.4-48.3176.6169.3-92.2000111.5L137 Y142 L143 D152 L155 L159 K175 L176 K181 C182 I183L137-F179 HydrophobicContact CD1-CB 3.72Å; L137-F179 HydrophobicContact CD1-CD2 4.18Å; L137-F179 HydrophobicContact CD1-CG 3.96Å; L137-F179 HydrophobicContact CD2-CB 4.48Å; L137-F179 HydrophobicContact CD2-CD2 3.72Å; L137-F179 HydrophobicContact CD2-CE2 4.37Å; L137-F179 HydrophobicContact CD2-CG 4.33Å; Y142-F179 HydrophobicContact CD1-CE2 4.38Å; L143-F179 HydrophobicContact CG-CE2 4.41Å; D152-F179 HydrophobicContact CB-CE2 4.19Å; D152-F179 HydrophobicContact CB-CZ 3.92Å; D152-F179 WeakPolarHBondContact O-CZ 3.49Å; D152-F179 WeakPolarHBondContact OD1-CE2 3.1Å; L155-F179 HydrophobicContact CB-CE1 4Å; L155-F179 HydrophobicContact CB-CZ 4.26Å; L155-F179 HydrophobicContact CD2-CD1 4.08Å; L155-F179 HydrophobicContact CD2-CE1 3.7Å; L155-F179 HydrophobicContact CD2-CZ 4.06Å; L155-F179 HydrophobicContact CG-CD1 4.39Å; L155-F179 HydrophobicContact CG-CE1 3.8Å; L155-F179 HydrophobicContact CG-CZ 4.4Å; L159-F179 HydrophobicContact CD1-CD1 3.89Å; L159-F179 HydrophobicContact CD1-CE1 4.29Å; K175-F179 VanDerWaalsContact O-CB 3.24Å; K175-F179 WeakPolarHBondContact O-CB 3.23Å; K175-F179 PolarHBondContact O-N 3.41Å; L176-F179 PolarHBondContact O-N 2.99Å; F179-K181 VanDerWaalsContact C-N 3.28Å; F179-K181 PolarHBondContact O-N 3.14Å; F179-C182 WeakPolarHBondContact O-CB 3.5Å; F179-C182 PolarHBondContact O-N 2.84Å; F179-I183 HydrophobicContact CE1-CG1 4.05Å; F179-I183 HydrophobicContact CE2-CD1 4.23Å; F179-I183 HydrophobicContact CE2-CG1 4.19Å; F179-I183 HydrophobicContact CZ-CD1 4.1Å; F179-I183 HydrophobicContact CZ-CG1 3.85Å; F179-I183 PolarHBondContact O-N 3.05Å
180K98.7Very high98.3Very high30 Ų3058.1 Ų58.113%0.1330%0.304CS..Hα-helixtrans-55.3-47.5176.9-175.8177-172.2-71.80110.7Y156 L159 L163 L176 V177 C182 I183 E184Y156-K180 HydrophobicContact CD2-CG 3.97Å; Y156-K180 HydrophobicContact CE2-CG 3.95Å; L159-K180 HydrophobicContact CD1-CB 4.29Å; L163-K180 HydrophobicContact CD1-CD 3.78Å; L176-K180 PolarHBondContact O-N 3.37Å; V177-K180 PolarHBondContact O-N 2.94Å; K180-C182 PolarHBondContact O-N 2.85Å; K180-I183 PolarHBondContact O-N 3.1Å; K180-E184 IonicContact NZ-OE1 3.49Å; K180-E184 PolarHBondContact NZ-OE1 3.46Å; K180-E184 WeakPolarHBondContact O-CG 3.23Å; K180-E184 PolarHBondContact O-N 3.21Å; K180-E184 VanDerWaalsContact O-N 3.12Å
181K98.2Very high98.3Very high127 Ų12763.1 Ų63.155%0.55233%0.331SS*.Hα-helixtrans-62.4-41.4176.2-174.3177.6-179-178.10112.4V177 S178 F179 I183 E184 D185V177-K181 PolarHBondContact O-N 3.26Å; S178-K181 PolarHBondContact O-N 3.42Å; F179-K181 VanDerWaalsContact C-N 3.28Å; F179-K181 PolarHBondContact O-N 3.14Å; K181-I183 VanDerWaalsContact C-N 3.28Å; K181-I183 PolarHBondContact O-N 3.46Å; K181-E184 PolarHBondContact O-N 2.88Å; K181-E184 VanDerWaalsContact O-N 3.13Å; K181-D185 WeakPolarHBondContact CE-OD2 3.34Å; K181-D185 WeakPolarHBondContact CG-OD2 3.36Å; K181-D185 WeakPolarHBondContact O-CB 3.49Å; K181-D185 PolarHBondContact O-N 2.82Å
182C97.5Very high98.4Very high37 Ų3757.4 Ų57.425%0.2530%0.301CS..Hα-helixtrans-58.7-39.5177.4-170.30000112.1S178 F179 K180 L186S178-C182 WeakPolarHBondContact O-CB 3.32Å; S178-C182 PolarHBondContact O-N 2.99Å; F179-C182 WeakPolarHBondContact O-CB 3.5Å; F179-C182 PolarHBondContact O-N 2.84Å; K180-C182 PolarHBondContact O-N 2.85Å; C182-L186 PolarHBondContact O-N 3.24Å
183I98.7Very high98.4Very high0 Ų051.4 Ų51.40%027%0.273CS..Hα-helixtrans-68-41.7175.1-61.3-64.4000111.2Y142 D152 F153 Y156 F179 K180 K181 D185 L186 I189Y142-I183 HydrophobicContact CD1-CD1 4.06Å; Y142-I183 HydrophobicContact CE1-CD1 3.89Å; D152-I183 HydrophobicContact CB-CD1 4.06Å; F153-I183 HydrophobicContact CD1-CG2 4.19Å; F153-I183 HydrophobicContact CE1-CG2 4.26Å; Y156-I183 HydrophobicContact CD1-CG2 4.34Å; Y156-I183 HydrophobicContact CD2-CB 3.86Å; Y156-I183 HydrophobicContact CD2-CG2 3.69Å; Y156-I183 HydrophobicContact CE2-CG2 4.31Å; Y156-I183 HydrophobicContact CG-CB 4.27Å; Y156-I183 HydrophobicContact CG-CG2 3.7Å; F179-I183 HydrophobicContact CE1-CG1 4.05Å; F179-I183 HydrophobicContact CE2-CD1 4.23Å; F179-I183 HydrophobicContact CE2-CG1 4.19Å; F179-I183 HydrophobicContact CZ-CD1 4.1Å; F179-I183 HydrophobicContact CZ-CG1 3.85Å; F179-I183 PolarHBondContact O-N 3.05Å; K180-I183 PolarHBondContact O-N 3.1Å; K181-I183 VanDerWaalsContact C-N 3.28Å; K181-I183 PolarHBondContact O-N 3.46Å; I183-D185 VanDerWaalsContact C-N 3.28Å; I183-D185 PolarHBondContact O-N 3.02Å; I183-L186 HydrophobicContact CD1-CD1 4.26Å; I183-L186 WeakPolarHBondContact O-CB 3.43Å; I183-L186 PolarHBondContact O-N 2.8Å; I183-I189 HydrophobicContact CG2-CG2 4.41Å; I183-I189 WeakPolarHBondContact O-CB 3.39Å; I183-I189 WeakPolarHBondContact O-CG2 3.32Å
184E98.6Very high98.4Very high59 Ų5957.2 Ų57.228%0.27631%0.305SS..Hα-helixtrans-66.1-29.4177.5-68.3170160.200113.3Y156 K180 K181 K190 L193Y156-E184 HydrophobicContact CE2-CG 3.57Å; K180-E184 IonicContact NZ-OE1 3.49Å; K180-E184 PolarHBondContact NZ-OE1 3.46Å; K180-E184 WeakPolarHBondContact O-CG 3.23Å; K180-E184 PolarHBondContact O-N 3.21Å; K180-E184 VanDerWaalsContact O-N 3.12Å; K181-E184 PolarHBondContact O-N 2.88Å; K181-E184 VanDerWaalsContact O-N 3.13Å; E184-K190 WeakPolarHBondContact O-CB 3.38Å; E184-L193 HydrophobicContact CG-CD1 4.21Å
185D98.3Very high98.4Very high87 Ų8755.3 Ų55.347%0.46529%0.294SS..THydrogen-bonded Turntrans-83.6-8.3180-78.1-27.4000113.2K181 I183K181-D185 WeakPolarHBondContact CE-OD2 3.34Å; K181-D185 WeakPolarHBondContact CG-OD2 3.36Å; K181-D185 WeakPolarHBondContact O-CB 3.49Å; K181-D185 PolarHBondContact O-N 2.82Å; I183-D185 VanDerWaalsContact C-N 3.28Å; I183-D185 PolarHBondContact O-N 3.02Å
186L98.2Very high98.3Very high21 Ų2157.5 Ų57.511%0.1132%0.32CS..SBendtrans-59.6125.4168.9-72.2171.4000109.3V148 F153 C182 I183 Q188 I189 K190V148-L186 HydrophobicContact CG2-CD1 4.41Å; F153-L186 HydrophobicContact CE1-CD1 4.3Å; C182-L186 PolarHBondContact O-N 3.24Å; I183-L186 HydrophobicContact CD1-CD1 4.26Å; I183-L186 WeakPolarHBondContact O-CB 3.43Å; I183-L186 PolarHBondContact O-N 2.8Å; L186-Q188 VanDerWaalsContact C-N 3.3Å; L186-Q188 PolarHBondContact O-N 3.07Å; L186-I189 HydrophobicContact CB-CB 4.04Å; L186-I189 HydrophobicContact CB-CG1 3.86Å; L186-I189 HydrophobicContact CD1-CG1 4.05Å; L186-I189 PolarHBondContact O-N 3.48Å; L186-K190 WeakPolarHBondContact O-CB 3.47Å; L186-K190 PolarHBondContact O-N 3.03Å
187P98.4Very high98.2Very high81 Ų8164 Ų6453%0.52634%0.344SS..Hα-helixtrans-53.4-44.3-172.5-29.335.4000114K190 N191P187-K190 PolarHBondContact O-N 3.37Å; P187-N191 WeakPolarHBondContact O-CB 3.32Å; P187-N191 PolarHBondContact O-N 3.33Å; P187-N191 PolarHBondContact O-ND2 3Å
188Q98.4Very high98.2Very high48 Ų4862.5 Ų62.522%0.22433%0.331CS..Hα-helixtrans-63.6-44.7178.8-64.880.3300112E22 E25 L186 N191 Y192E22-Q188 WeakPolarHBondContact O-CB 3.31Å; E25-Q188 HydrophobicContact CG-CG 3.54Å; E25-Q188 PolarHBondContact OE2-NE2 2.75Å; L186-Q188 VanDerWaalsContact C-N 3.3Å; L186-Q188 PolarHBondContact O-N 3.07Å; Q188-N191 PolarHBondContact O-N 3.02Å; Q188-Y192 WeakPolarHBondContact O-CB 3.45Å; Q188-Y192 PolarHBondContact O-N 3.46Å
189I98.7Very high98.2Very high0 Ų059.8 Ų59.80%031%0.31CS..Hα-helixtrans-67.3-45.5178.9-59.5-54.9000110.4L19 H23 F153 I183 L186 N191 Y192 L193L19-I189 HydrophobicContact CB-CD1 4.24Å; L19-I189 HydrophobicContact CD2-CD1 4.06Å; L19-I189 HydrophobicContact CD2-CG2 4.16Å; L19-I189 VanDerWaalsContact O-CD1 3.31Å; L19-I189 WeakPolarHBondContact O-CD1 3.35Å; H23-I189 HydrophobicContact CB-CD1 4.01Å; F153-I189 HydrophobicContact CD1-CD1 4.4Å; F153-I189 HydrophobicContact CE1-CD1 3.8Å; F153-I189 HydrophobicContact CE1-CG1 4.04Å; I183-I189 HydrophobicContact CG2-CG2 4.41Å; I183-I189 WeakPolarHBondContact O-CB 3.39Å; I183-I189 WeakPolarHBondContact O-CG2 3.32Å; L186-I189 HydrophobicContact CB-CB 4.04Å; L186-I189 HydrophobicContact CB-CG1 3.86Å; L186-I189 HydrophobicContact CD1-CG1 4.05Å; L186-I189 PolarHBondContact O-N 3.48Å; I189-N191 VanDerWaalsContact C-N 3.28Å; I189-N191 PolarHBondContact O-N 3.23Å; I189-Y192 PolarHBondContact O-N 2.97Å; I189-Y192 VanDerWaalsContact O-N 3.15Å; I189-L193 HydrophobicContact CG2-CD1 3.78Å; I189-L193 HydrophobicContact CG2-CG 4.04Å; I189-L193 WeakPolarHBondContact O-CB 3.47Å; I189-L193 VanDerWaalsContact O-CG 3.27Å; I189-L193 WeakPolarHBondContact O-CG 3.06Å; I189-L193 PolarHBondContact O-N 3.2Å
190K98.6Very high98.2Very high108 Ų10865.4 Ų65.447%0.4733%0.334SS..Hα-helixtrans-55.8-44.7175.4-170.6170.7-178.4168.30111.6E184 L186 P187 N194E184-K190 WeakPolarHBondContact O-CB 3.38Å; L186-K190 WeakPolarHBondContact O-CB 3.47Å; L186-K190 PolarHBondContact O-N 3.03Å; P187-K190 PolarHBondContact O-N 3.37Å; K190-N194 PolarHBondContact O-N 3.4Å; K190-N194 PolarHBondContact O-ND2 2.63Å
191N98.5Very high98.2Very high114 Ų11465.3 Ų65.361%0.6133%0.333SS*.Hα-helixtrans-63.5-46.6176.6-70.9-16.4000111.2P187 Q188 I189 N194 S195P187-N191 WeakPolarHBondContact O-CB 3.32Å; P187-N191 PolarHBondContact O-N 3.33Å; P187-N191 PolarHBondContact O-ND2 3Å; Q188-N191 PolarHBondContact O-N 3.02Å; I189-N191 VanDerWaalsContact C-N 3.28Å; I189-N191 PolarHBondContact O-N 3.23Å; N191-N194 PolarHBondContact O-N 3.01Å; N191-S195 PolarHBondContact O-N 2.94Å; N191-S195 VanDerWaalsContact O-N 3.09Å
192Y98.7Very high98.2Very high2 Ų259.4 Ų59.41%0.00831%0.308CS..Hα-helixtrans-59.6-48.9177.8169.7-120.4000112.5R18 L19 E22 Q188 I189 N194 S195 R197 Y198R18-Y192 VanDerWaalsContact CD-OH 3.27Å; R18-Y192 WeakPolarHBondContact CD-OH 3.42Å; L19-Y192 HydrophobicContact CD2-CD1 3.86Å; L19-Y192 HydrophobicContact CD2-CE1 3.83Å; L19-Y192 HydrophobicContact CG-CE1 4.46Å; E22-Y192 HydrophobicContact CB-CD1 4.43Å; E22-Y192 HydrophobicContact CB-CG 4.1Å; E22-Y192 HydrophobicContact CG-CD1 4.01Å; E22-Y192 HydrophobicContact CG-CD2 3.57Å; E22-Y192 HydrophobicContact CG-CE1 4.41Å; E22-Y192 HydrophobicContact CG-CE2 4.03Å; E22-Y192 HydrophobicContact CG-CG 3.54Å; E22-Y192 WeakPolarHBondContact OE1-CD2 3.35Å; E22-Y192 WeakPolarHBondContact OE1-CE2 3.26Å; Q188-Y192 WeakPolarHBondContact O-CB 3.45Å; Q188-Y192 PolarHBondContact O-N 3.46Å; I189-Y192 PolarHBondContact O-N 2.97Å; I189-Y192 VanDerWaalsContact O-N 3.15Å; Y192-N194 PolarHBondContact O-N 3.1Å; Y192-N194 VanDerWaalsContact O-N 3.17Å; Y192-S195 VanDerWaalsContact O-CB 3.3Å; Y192-S195 WeakPolarHBondContact O-CB 3.41Å; Y192-S195 PolarHBondContact O-N 2.85Å; Y192-S195 PolarHBondContact O-OG 3.01Å; Y192-R197 HydrophobicContact CD2-CB 4.45Å; Y192-R197 HydrophobicContact CE2-CB 4.1Å; Y192-Y198 AromaticContact CE1-CD2 3.99Å; Y192-Y198 HydrophobicContact CE1-CD2 3.99Å; Y192-Y198 WeakPolarHBondContact O-CB 3.26Å
193L98.5Very high98.2Very high32 Ų3257.6 Ų57.617%0.16830%0.296CS..Hα-helixtrans-62.5-23-179.2-66177000113.4Y156 E184 I189 Y198Y156-L193 WeakPolarHBondContact OH-CD1 3.34Å; E184-L193 HydrophobicContact CG-CD1 4.21Å; I189-L193 HydrophobicContact CG2-CD1 3.78Å; I189-L193 HydrophobicContact CG2-CG 4.04Å; I189-L193 WeakPolarHBondContact O-CB 3.47Å; I189-L193 VanDerWaalsContact O-CG 3.27Å; I189-L193 WeakPolarHBondContact O-CG 3.06Å; I189-L193 PolarHBondContact O-N 3.2Å; L193-Y198 HydrophobicContact CD2-CD1 4.27Å; L193-Y198 HydrophobicContact CD2-CD2 3.86Å; L193-Y198 HydrophobicContact CD2-CE1 4Å; L193-Y198 HydrophobicContact CD2-CE2 3.61Å; L193-Y198 HydrophobicContact CD2-CG 4.2Å; L193-Y198 VanDerWaalsContact O-CD1 3.28Å; L193-Y198 WeakPolarHBondContact O-CD1 3.47Å
194N98.4Very high98.2Very high133 Ų13357.7 Ų57.771%0.71130%0.296SS*.THydrogen-bonded Turntrans-97.3-1.8174.5-70-68.3000113.4K190 N191 Y192K190-N194 PolarHBondContact O-N 3.4Å; K190-N194 PolarHBondContact O-ND2 2.63Å; N191-N194 PolarHBondContact O-N 3.01Å; Y192-N194 PolarHBondContact O-N 3.1Å; Y192-N194 VanDerWaalsContact O-N 3.17Å
195S98.1Very high98.2Very high40 Ų4055.6 Ų55.628%0.2829%0.29SS..SBendtrans-84.2162.2-179.880.20000112.1N191 Y192 R197 Y198N191-S195 PolarHBondContact O-N 2.94Å; N191-S195 VanDerWaalsContact O-N 3.09Å; Y192-S195 VanDerWaalsContact O-CB 3.3Å; Y192-S195 WeakPolarHBondContact O-CB 3.41Å; Y192-S195 PolarHBondContact O-N 2.85Å; Y192-S195 PolarHBondContact O-OG 3.01Å; S195-R197 PolarHBondContact O-N 2.85Å; S195-R197 PolarHBondContact OG-N 2.87Å; S195-Y198 PolarHBondContact O-N 2.98Å
196S97.2Very high98.1Very high132 Ų13252.8 Ų52.892%0.92327%0.274SS*.THydrogen-bonded Turntrans-68.7-10.8171.460.30000113.9
197R96.5Very high98.1Very high135 Ų13557.7 Ų57.751%0.50930%0.3SS..THydrogen-bonded Turntrans-79.9-20.8177-59.8-161.3-63.9-141.4-4.1112.5E22 Y192 S195 I199E22-R197 IonicContact OE1-CZ 2.61Å; E22-R197 IonicContact OE1-NE 2.69Å; E22-R197 PolarHBondContact OE1-NE 3.08Å; E22-R197 IonicContact OE1-NH2 3.19Å; E22-R197 PolarHBondContact OE1-NH2 2.76Å; E22-R197 IonicContact OE2-CZ 2.6Å; E22-R197 IonicContact OE2-NH2 2.59Å; E22-R197 PolarHBondContact OE2-NH2 2.9Å; Y192-R197 HydrophobicContact CD2-CB 4.45Å; Y192-R197 HydrophobicContact CE2-CB 4.1Å; S195-R197 PolarHBondContact O-N 2.85Å; S195-R197 PolarHBondContact OG-N 2.87Å; R197-I199 PolarHBondContact O-N 3.33Å
198Y98.3Very high98Very high44 Ų4454.3 Ų54.317%0.17328%0.278CS..  trans-71115.6-174.8173.7-130.5000112.1K11 Y192 L193 S195 K200K11-Y198 VanDerWaalsContact CE-OH 3.29Å; K11-Y198 WeakPolarHBondContact CE-OH 3.39Å; K11-Y198 PolarHBondContact NZ-OH 2.6Å; Y192-Y198 AromaticContact CE1-CD2 3.99Å; Y192-Y198 HydrophobicContact CE1-CD2 3.99Å; Y192-Y198 WeakPolarHBondContact O-CB 3.26Å; L193-Y198 HydrophobicContact CD2-CD1 4.27Å; L193-Y198 HydrophobicContact CD2-CD2 3.86Å; L193-Y198 HydrophobicContact CD2-CE1 4Å; L193-Y198 HydrophobicContact CD2-CE2 3.61Å; L193-Y198 HydrophobicContact CD2-CG 4.2Å; L193-Y198 VanDerWaalsContact O-CD1 3.28Å; L193-Y198 WeakPolarHBondContact O-CD1 3.47Å; S195-Y198 PolarHBondContact O-N 2.98Å; Y198-K200 HydrophobicContact CD1-CB 4.13Å; Y198-K200 HydrophobicContact CE1-CB 3.65Å; Y198-K200 HydrophobicContact CE1-CD 4.41Å; Y198-K200 HydrophobicContact CE1-CG 3.9Å; Y198-K200 PolarHBondContact O-N 2.85Å
199I98.2Very high98Very high21 Ų2155.9 Ų55.911%0.10829%0.292CS..  trans-83.198.5170.3-62.3162.9000108.3K9 K11 R197K9-I199 HydrophobicContact CG-CD1 3.87Å; K9-I199 HydrophobicContact CG-CG1 4.31Å; K11-I199 VanDerWaalsContact CE-O 3.25Å; K11-I199 WeakPolarHBondContact CE-O 3.34Å; K11-I199 VanDerWaalsContact CG-O 3.24Å; K11-I199 WeakPolarHBondContact CG-O 3.45Å; R197-I199 PolarHBondContact O-N 3.33Å
200K97.6Very high98Very high122 Ų12256.8 Ų56.853%0.5330%0.296SS..  trans-74.7-34.5178.4-172.9174.4179.3178.20113K11 Y198K11-K200 VanDerWaalsContact CE-O 3.26Å; K11-K200 WeakPolarHBondContact CE-O 3.37Å; K11-K200 PolarHBondContact NZ-O 3.34Å; Y198-K200 HydrophobicContact CD1-CB 4.13Å; Y198-K200 HydrophobicContact CE1-CB 3.65Å; Y198-K200 HydrophobicContact CE1-CD 4.41Å; Y198-K200 HydrophobicContact CE1-CG 3.9Å; Y198-K200 PolarHBondContact O-N 2.85Å
201W98.4Very high98Very high28 Ų2851.9 Ų51.911%0.10628%0.276CS..SBendtrans-150.9149.7-174.7-166.9-91.7000109.9Y164 L203 G212 G213 T215 P216Y164-W201 HydrophobicContact CD1-CH2 4.38Å; Y164-W201 AromaticContact CD1-CZ3 3.65Å; Y164-W201 HydrophobicContact CD1-CZ3 3.65Å; Y164-W201 HydrophobicContact CE1-CE3 4.19Å; Y164-W201 AromaticContact CE1-CZ3 3.7Å; Y164-W201 HydrophobicContact CE1-CZ3 3.7Å; Y164-W201 HydrophobicContact CG-CZ3 4.16Å; W201-L203 HydrophobicContact CE3-CD2 3.91Å; W201-L203 HydrophobicContact CE3-CG 3.8Å; W201-L203 HydrophobicContact CH2-CD1 4.22Å; W201-L203 HydrophobicContact CH2-CG 4.13Å; W201-L203 HydrophobicContact CZ3-CD1 3.75Å; W201-L203 HydrophobicContact CZ3-CD2 3.97Å; W201-L203 HydrophobicContact CZ3-CG 3.5Å; W201-G212 VanDerWaalsContact CE2-O 3.22Å; W201-G212 WeakPolarHBondContact CZ2-O 3.43Å; W201-G212 PolarHBondContact NE1-O 3.09Å; W201-G213 VanDerWaalsContact CD1-O 3.29Å; W201-G213 PolarHBondContact NE1-O 2.9Å; W201-T215 VanDerWaalsContact CD1-C 3.45Å; W201-T215 VanDerWaalsContact NE1-C 3.27Å; W201-T215 PolarHBondContact NE1-O 3.43Å; W201-P216 HydrophobicContact CB-CG 4.14Å; W201-P216 HydrophobicContact CD2-CB 4.05Å; W201-P216 HydrophobicContact CD2-CG 3.65Å; W201-P216 HydrophobicContact CE3-CB 3.92Å; W201-P216 HydrophobicContact CE3-CG 3.67Å; W201-P216 HydrophobicContact CG-CG 3.85Å; W201-P216 HydrophobicContact CH2-CB 4.29Å; W201-P216 HydrophobicContact CZ2-CB 4.46Å; W201-P216 HydrophobicContact CZ3-CB 4.03Å; W201-P216 HydrophobicContact CZ3-CG 4.28Å
202P98.4Very high97.9Very high3 Ų346.9 Ų46.92%0.01925%0.251CS..  cis-75.3161.8-2.928.9-32.5000114.7V10 K11 Q204 W206 G211V10-P202 HydrophobicContact CB-CG 3.92Å; V10-P202 HydrophobicContact CG1-CG 3.5Å; V10-P202 VanDerWaalsContact CG1-CG 3.5Å; K11-P202 PolarHBondContact N-O 2.95Å; P202-Q204 WeakPolarHBondContact CB-O 3.13Å; P202-Q204 WeakPolarHBondContact CG-O 3.34Å; P202-W206 HydrophobicContact CG-CG 4.28Å; P202-G211 WeakPolarHBondContact CB-O 3.43Å
203L98.5Very high97.9Very high0 Ų048.1 Ų48.10%026%0.264CS..SBendtrans-74.8-39.1175.3-52.1-178.4000111K11 G12 R103 V161 Y164 W201 F210 G211K11-L203 HydrophobicContact CD-CD2 3.9Å; G12-L203 WeakPolarHBondContact CA-O 3.38Å; G12-L203 PolarHBondContact N-O 3.1Å; R103-L203 PolarHBondContact NH2-O 3.47Å; V161-L203 HydrophobicContact CG1-CD1 4.36Å; V161-L203 HydrophobicContact CG2-CB 4.38Å; V161-L203 HydrophobicContact CG2-CD1 4.45Å; Y164-L203 HydrophobicContact CD2-CD1 3.9Å; Y164-L203 HydrophobicContact CD2-CD2 4.15Å; Y164-L203 HydrophobicContact CE2-CD2 4.24Å; Y164-L203 HydrophobicContact CG-CD1 3.85Å; W201-L203 HydrophobicContact CE3-CD2 3.91Å; W201-L203 HydrophobicContact CE3-CG 3.8Å; W201-L203 HydrophobicContact CH2-CD1 4.22Å; W201-L203 HydrophobicContact CH2-CG 4.13Å; W201-L203 HydrophobicContact CZ3-CD1 3.75Å; W201-L203 HydrophobicContact CZ3-CD2 3.97Å; W201-L203 HydrophobicContact CZ3-CG 3.5Å; L203-F210 HydrophobicContact CD1-CE1 4.34Å; L203-F210 HydrophobicContact CD1-CZ 4.13Å; L203-G211 PolarHBondContact N-O 2.85Å
204Q98.2Very high97.8Very high1 Ų151.7 Ų51.71%0.00528%0.284CS..SBendtrans-114-163176.4-46.9-6011.200109.7V10 R103 A110 Y111 P202 A208 F210 G211V10-Q204 WeakPolarHBondContact CB-O 3.46Å; V10-Q204 WeakPolarHBondContact CG1-O 3.32Å; R103-Q204 VanDerWaalsContact NH1-NE2 3.15Å; A110-Q204 HydrophobicContact CB-CG 3.98Å; Y111-Q204 HydrophobicContact CE2-CB 4.27Å; P202-Q204 WeakPolarHBondContact CB-O 3.13Å; P202-Q204 WeakPolarHBondContact CG-O 3.34Å; Q204-A208 HydrophobicContact CB-CB 3.75Å; Q204-A208 HydrophobicContact CG-CB 4.28Å; Q204-F210 WeakPolarHBondContact CG-O 3.49Å; Q204-G211 PolarHBondContact N-O 3.03Å
205G97.6Very high97.6Very high15 Ų1550.5 Ų50.516%0.15528%0.281CS..  trans-68.7154.9166.600000111.9Y111 D207 A208 G212Y111-G205 WeakPolarHBondContact OH-CA 3.47Å; Y111-G205 PolarHBondContact OH-N 3.01Å; G205-D207 PolarHBondContact O-N 3.32Å; G205-D207 VanDerWaalsContact O-N 3.09Å; G205-A208 VanDerWaalsContact O-CB 3.31Å; G205-A208 WeakPolarHBondContact O-CB 3.43Å; G205-A208 PolarHBondContact O-N 2.9Å; G205-G212 WeakPolarHBondContact O-CA 3.49Å
206W97.9Very high97.3Very high29 Ų2950.9 Ų50.911%0.1128%0.283CS..THydrogen-bonded Turntrans-56.1-29.6-174.3-61.7-89.2000114.9W8 K9 V10 Y33 R35 P202 A208 G213W8-W206 HydrophobicContact CB-CH2 4.18Å; W8-W206 HydrophobicContact CB-CZ3 4.16Å; W8-W206 HydrophobicContact CD2-CZ3 4.43Å; W8-W206 HydrophobicContact CE3-CH2 4.47Å; W8-W206 HydrophobicContact CE3-CZ3 4.14Å; W8-W206 HydrophobicContact CG-CZ3 4.46Å; K9-W206 HydrophobicContact CB-CH2 4.36Å; K9-W206 HydrophobicContact CB-CZ2 4.19Å; V10-W206 HydrophobicContact CG1-CD2 4.16Å; V10-W206 HydrophobicContact CG1-CE3 4.19Å; V10-W206 HydrophobicContact CG1-CH2 3.78Å; V10-W206 HydrophobicContact CG1-CZ2 3.74Å; V10-W206 HydrophobicContact CG1-CZ3 4.01Å; Y33-W206 WeakPolarHBondContact O-CH2 3.23Å; R35-W206 HydrophobicContact CB-CD2 3.63Å; R35-W206 HydrophobicContact CB-CE3 3.88Å; R35-W206 HydrophobicContact CB-CG 4.08Å; R35-W206 HydrophobicContact CB-CH2 4.21Å; R35-W206 HydrophobicContact CB-CZ2 3.98Å; R35-W206 HydrophobicContact CB-CZ3 4.16Å; R35-W206 HydrophobicContact CG-CB 4.06Å; R35-W206 HydrophobicContact CG-CD2 3.68Å; R35-W206 HydrophobicContact CG-CE3 3.86Å; R35-W206 HydrophobicContact CG-CG 3.76Å; P202-W206 HydrophobicContact CG-CG 4.28Å; W206-A208 VanDerWaalsContact C-N 3.32Å; W206-A208 PolarHBondContact O-N 3.25Å; W206-G213 PolarHBondContact O-N 2.72Å
207D96.2Very high97Very high123 Ų12349.6 Ų49.666%0.65827%0.271SS*.THydrogen-bonded Turntrans-89.57.4-177.4-53.3-39.6000113.6R35 G205R35-D207 IonicContact CZ-OD1 3.11Å; R35-D207 IonicContact NE-OD1 3.56Å; R35-D207 IonicContact NH2-OD1 3.57Å; R35-D207 PolarHBondContact NH2-OD1 3.26Å; G205-D207 PolarHBondContact O-N 3.32Å; G205-D207 VanDerWaalsContact O-N 3.09Å
208A98Very high96Very high10 Ų1056.6 Ų56.68%0.08331%0.306CS..  trans-70.6137.6174.100000111.4A110 Y111 Q204 G205 W206 F210A110-A208 CarbonylContact O-C 3.54Å; Y111-A208 HydrophobicContact CD1-CB 3.86Å; Y111-A208 HydrophobicContact CD2-CB 4.37Å; Y111-A208 HydrophobicContact CE1-CB 3.7Å; Y111-A208 HydrophobicContact CE2-CB 4.21Å; Y111-A208 HydrophobicContact CG-CB 4.21Å; Q204-A208 HydrophobicContact CB-CB 3.75Å; Q204-A208 HydrophobicContact CG-CB 4.28Å; G205-A208 VanDerWaalsContact O-CB 3.31Å; G205-A208 WeakPolarHBondContact O-CB 3.43Å; G205-A208 PolarHBondContact O-N 2.9Å; W206-A208 VanDerWaalsContact C-N 3.32Å; W206-A208 PolarHBondContact O-N 3.25Å; A208-F210 VanDerWaalsContact C-N 3.28Å; A208-F210 WeakPolarHBondContact CB-O 3.42Å; A208-F210 PolarHBondContact O-N 3.02Å
209T97.7Very high95.9Very high82 Ų8257.3 Ų57.350%0.50331%0.312SS..THydrogen-bonded Turntrans-58.7-40.6170.9-47.10000111.4A110 N112 Y115A110-T209 WeakPolarHBondContact O-CA 3.18Å; A110-T209 WeakPolarHBondContact O-CB 3.17Å; A110-T209 PolarHBondContact O-N 3.31Å; N112-T209 PolarHBondContact O-OG1 2.83Å; Y115-T209 HydrophobicContact CD1-CG2 4.16Å; Y115-T209 HydrophobicContact CG-CG2 4.17Å
210F98.2Very high95.8Very high18 Ų1859.2 Ų59.28%0.07932%0.323CS..THydrogen-bonded Turntrans-113.5132174.9170.8-103.4000112V106 A110 Y115 V161 M165 L203 Q204 A208 G212V106-F210 HydrophobicContact CG1-CD1 3.9Å; V106-F210 HydrophobicContact CG1-CE1 3.71Å; A110-F210 HydrophobicContact CB-CB 4.32Å; A110-F210 HydrophobicContact CB-CD1 4.35Å; A110-F210 PolarHBondContact O-N 3.07Å; Y115-F210 HydrophobicContact CD1-CB 4.17Å; Y115-F210 HydrophobicContact CD2-CB 3.79Å; Y115-F210 HydrophobicContact CE1-CB 3.75Å; Y115-F210 HydrophobicContact CE1-CD2 4.24Å; Y115-F210 HydrophobicContact CE1-CG 4.26Å; Y115-F210 HydrophobicContact CE2-CB 3.3Å; Y115-F210 HydrophobicContact CE2-CD1 4.23Å; Y115-F210 HydrophobicContact CE2-CD2 4.35Å; Y115-F210 AromaticContact CE2-CG 3.71Å; Y115-F210 HydrophobicContact CE2-CG 3.71Å; Y115-F210 HydrophobicContact CG-CB 4.2Å; Y115-F210 AromaticContact CZ-CD2 3.67Å; Y115-F210 AromaticContact CZ-CG 3.49Å; Y115-F210 VanDerWaalsContact CZ-CG 3.49Å; Y115-F210 WeakPolarHBondContact OH-CD2 3.43Å; Y115-F210 WeakPolarHBondContact OH-CG 3.21Å; V161-F210 HydrophobicContact CG1-CE1 4.18Å; M165-F210 HydrophobicContact CB-CE1 4.27Å; M165-F210 HydrophobicContact CB-CE2 3.91Å; M165-F210 HydrophobicContact CB-CZ 3.59Å; M165-F210 HydrophobicContact CE-CD1 3.8Å; M165-F210 HydrophobicContact CE-CE1 3.61Å; M165-F210 HydrophobicContact CE-CG 4.41Å; M165-F210 HydrophobicContact CE-CZ 4.08Å; M165-F210 HydrophobicContact CG-CE2 4.46Å; M165-F210 HydrophobicContact CG-CZ 4.4Å; L203-F210 HydrophobicContact CD1-CE1 4.34Å; L203-F210 HydrophobicContact CD1-CZ 4.13Å; Q204-F210 WeakPolarHBondContact CG-O 3.49Å; A208-F210 VanDerWaalsContact C-N 3.28Å; A208-F210 WeakPolarHBondContact CB-O 3.42Å; A208-F210 PolarHBondContact O-N 3.02Å; F210-G212 PolarHBondContact O-N 3.29Å
211G98.2Very high95.7Very high5 Ų555.7 Ų55.75%0.05231%0.312CS..THydrogen-bonded Turntrans71.413.1177.100000114P202 L203 Q204P202-G211 WeakPolarHBondContact CB-O 3.43Å; L203-G211 PolarHBondContact N-O 2.85Å; Q204-G211 PolarHBondContact N-O 3.03Å
212G97.9Very high95.5Very high10 Ų1057.3 Ų57.310%0.10332%0.324CS..  trans-97.1-161.4172.900000112.8W201 G205 F210W201-G212 VanDerWaalsContact CE2-O 3.22Å; W201-G212 WeakPolarHBondContact CZ2-O 3.43Å; W201-G212 PolarHBondContact NE1-O 3.09Å; G205-G212 WeakPolarHBondContact O-CA 3.49Å; F210-G212 PolarHBondContact O-N 3.29Å
213G97.3Very high95.3Very high27 Ų2760.7 Ų60.728%0.27834%0.343SS..SBendtrans70.4171.9-174.300000113.9W201 W206W201-G213 VanDerWaalsContact CD1-O 3.29Å; W201-G213 PolarHBondContact NE1-O 2.9Å; W206-G213 PolarHBondContact O-N 2.72Å
214D96.1Very high95.1Very high107 Ų10764.7 Ų64.757%0.57237%0.366SS*.SBendtrans-84.1-19.1-175.7-55.3-38.5000112.6R35R35-D214 IonicContact NH1-OD1 2.91Å; R35-D214 PolarHBondContact NH1-OD1 3.34Å; R35-D214 IonicContact NH1-OD2 2.67Å
215T94.5Very high94.9Very high108 Ų10869.3 Ų69.366%0.66339%0.391SS*.SBendtrans-136.4150.6177.759.90000111W201W201-T215 VanDerWaalsContact CD1-C 3.45Å; W201-T215 VanDerWaalsContact NE1-C 3.27Å; W201-T215 PolarHBondContact NE1-O 3.43Å
216P93.6Very high94.7Very high48 Ų4873.5 Ų73.531%0.31241%0.41SS..  trans-54.6148.9171.1-19.929.4000111.9Y164 W201Y164-P216 HydrophobicContact CE1-CB 4.32Å; W201-P216 HydrophobicContact CB-CG 4.14Å; W201-P216 HydrophobicContact CD2-CB 4.05Å; W201-P216 HydrophobicContact CD2-CG 3.65Å; W201-P216 HydrophobicContact CE3-CB 3.92Å; W201-P216 HydrophobicContact CE3-CG 3.67Å; W201-P216 HydrophobicContact CG-CG 3.85Å; W201-P216 HydrophobicContact CH2-CB 4.29Å; W201-P216 HydrophobicContact CZ2-CB 4.46Å; W201-P216 HydrophobicContact CZ3-CB 4.03Å; W201-P216 HydrophobicContact CZ3-CG 4.28Å
217P89.1Confident94.5Very high105 Ų10577.2 Ų77.268%0.68244%0.435SS*.  trans-59.8149.4169.327.7-33.6000110.1
218K76.7Confident94.3Very high283 Ų28373 Ų73100%1.2341%0.414SS*.  trans-76.20175.8-70.3-175.5179.8178.80111.8

Retrieved 218 of 218 residues in 78.1 ms (Link to these results)

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