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FMN-dependent NADPH-azoreductase

Catalyzes the reductive cleavage of azo bond in aromatic azo compounds to the corresponding amines. Requires NADPH, but not NADH, as an electron donor for its activity (By similarity).

AlphaFold DB , UniProt , Accession Q2G0L7, Species STAA8 (Staphylococcus aureus (strain NCTC 8325 / PS 47)), Gene azo1, Length 188 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
1M91.1Very high97.1Very high72 Ų7236.9 Ų36.936%0.35520%0.196SC..  0137.20-175.4-172.9-5700107.9I32 D74 F75 V179 N180M1-I32 HydrophobicContact CB-CG1 4.17Å; M1-I32 HydrophobicContact CB-CG2 4.37Å; M1-I32 HydrophobicContact CE-CD1 4.02Å; M1-I32 HydrophobicContact CG-CG2 4.38Å; M1-I32 HydrophobicContact SD-CD1 3.52Å; M1-I32 VanDerWaalsContact SD-CD1 3.52Å; M1-I32 HydrophobicContact SD-CG1 4.09Å; M1-I32 HydrophobicContact SD-CG2 4.3Å; M1-D74 VanDerWaalsContact C-OD2 3.28Å; M1-D74 WeakPolarHBondContact CA-OD2 3.1Å; M1-D74 HydrophobicContact CG-CB 3.73Å; M1-D74 WeakPolarHBondContact CG-OD2 3.3Å; M1-F75 HydrophobicContact CG-CD1 4.15Å; M1-F75 HydrophobicContact CG-CE1 4.03Å; M1-F75 HydrophobicContact SD-CD1 3.95Å; M1-F75 HydrophobicContact SD-CE1 3.83Å; M1-V179 HydrophobicContact CE-CB 3.63Å; M1-V179 HydrophobicContact CE-CG1 3.35Å; M1-V179 HydrophobicContact CE-CG2 4.5Å; M1-V179 HydrophobicContact CG-CG1 3.94Å; M1-V179 HydrophobicContact SD-CB 3.69Å; M1-V179 HydrophobicContact SD-CG1 3.53Å; M1-V179 VanDerWaalsContact SD-CG1 3.53Å; M1-V179 HydrophobicContact SD-CG2 3.9Å; M1-N180 WeakPolarHBondContact CE-OD1 3.45Å
2K95.1Very high97.1Very high128 Ų12839.9 Ų39.956%0.55722%0.216SC*.EExtended strand (participates in β ladder)trans-116.5124.4-178.7-65.9-178.4178.7-176.80110.4A73 D74K2-A73 CarbonylContact O-C 3.44Å; K2-A73 WeakPolarHBondContact O-CA 3.25Å; K2-D74 PolarHBondContact N-OD2 3Å; K2-D74 PolarHBondContact O-N 3.27Å
3G98.2Very high97Very high6 Ų640.2 Ų40.26%0.06222%0.218CC..EExtended strand (participates in β ladder)trans-100.1145170.500000111.8E33 A34 E35 F75G3-E33 PolarHBondContact N-O 3.26Å; G3-A34 WeakPolarHBondContact O-CA 3.44Å; G3-E35 PolarHBondContact O-N 2.82Å; G3-F75 VanDerWaalsContact CA-CE1 3.46Å
4L98.8Very high97.1Very high2 Ų237.9 Ų37.91%0.0121%0.206CC..EExtended strand (participates in β ladder)trans-120.5123.8166.2-179.765.4000110.3I6 F37 L66 K69 A70 A73 F75 L76 I77L4-I6 HydrophobicContact CD2-CD1 4.1Å; L4-I6 HydrophobicContact CD2-CG1 3.96Å; L4-I6 HydrophobicContact CG-CG1 4Å; L4-F37 HydrophobicContact CD1-CB 3.9Å; L4-L66 HydrophobicContact CD2-CD1 4.34Å; L4-K69 HydrophobicContact CD1-CB 3.94Å; L4-K69 HydrophobicContact CD1-CD 4.41Å; L4-K69 HydrophobicContact CD2-CB 3.98Å; L4-A70 HydrophobicContact CD2-CB 3.79Å; L4-A73 HydrophobicContact CB-CB 3.81Å; L4-F75 PolarHBondContact N-O 2.92Å; L4-F75 VanDerWaalsContact N-O 3.13Å; L4-L76 HydrophobicContact CD2-CD2 4.32Å; L4-L76 CarbonylContact O-C 3.5Å; L4-L76 VanDerWaalsContact O-CA 3.25Å; L4-L76 WeakPolarHBondContact O-CA 3.48Å; L4-I77 PolarHBondContact O-N 2.82Å
5I98.9Very high97.2Very high0 Ų037.1 Ų37.10%020%0.2CC..EExtended strand (participates in β ladder)trans-108.3108.3175.9-48-173000108.8I7 A20 L23 T24 A34 E35 I36 F37 I77I5-I7 HydrophobicContact CG2-CD1 3.71Å; I5-I7 HydrophobicContact CG2-CG1 4.3Å; I5-A20 HydrophobicContact CG2-CB 3.92Å; I5-L23 HydrophobicContact CD1-CB 4.49Å; I5-T24 HydrophobicContact CD1-CG2 3.68Å; I5-A34 HydrophobicContact CD1-CB 4.12Å; I5-A34 HydrophobicContact CG1-CB 4.28Å; I5-E35 PolarHBondContact N-O 3.31Å; I5-I36 HydrophobicContact CB-CG1 4.28Å; I5-I36 HydrophobicContact CD1-CG1 4.4Å; I5-I36 CarbonylContact O-C 3.44Å; I5-I36 WeakPolarHBondContact O-CA 3.23Å; I5-F37 PolarHBondContact O-N 3.14Å; I5-I77 CarbonylContact C-O 3.56Å; I5-I77 WeakPolarHBondContact CA-O 3.46Å; I5-I77 HydrophobicContact CB-CB 4.28Å; I5-I77 HydrophobicContact CD1-CD1 3.98Å; I5-I77 HydrophobicContact CG1-CB 4.07Å; I5-I77 HydrophobicContact CG1-CD1 4Å; I5-I77 HydrophobicContact CG1-CG1 4.47Å; I5-I77 HydrophobicContact CG2-CB 3.94Å; I5-I77 HydrophobicContact CG2-CG2 3.92Å
6I98.9Very high97.3Very high1 Ų134.9 Ų34.91%0.00519%0.188CC..EExtended strand (participates in β ladder)trans-93.6118.3179.2-54.8172.1000108.8L4 F37 L39 L66 L76 I77 L78 G79 L91 L98L4-I6 HydrophobicContact CD2-CD1 4.1Å; L4-I6 HydrophobicContact CD2-CG1 3.96Å; L4-I6 HydrophobicContact CG-CG1 4Å; I6-F37 WeakPolarHBondContact CA-O 3.37Å; I6-L39 HydrophobicContact CG2-CD1 3.87Å; I6-L39 HydrophobicContact CG2-CG 4.24Å; I6-L66 HydrophobicContact CD1-CD1 3.9Å; I6-L66 HydrophobicContact CG1-CD1 4.18Å; I6-L76 HydrophobicContact CD1-CD2 4.33Å; I6-I77 PolarHBondContact N-O 2.8Å; I6-L78 HydrophobicContact CB-CD2 4.23Å; I6-L78 HydrophobicContact CD1-CD2 4.04Å; I6-L78 HydrophobicContact CG1-CD2 4.48Å; I6-G79 PolarHBondContact O-N 3.04Å; I6-L91 HydrophobicContact CB-CD1 4.46Å; I6-L91 HydrophobicContact CG2-CD1 3.76Å; I6-L98 HydrophobicContact CD1-CD1 4.34Å
7I98.8Very high97.3Very high0 Ų032.9 Ų32.90%018%0.178CC..EExtended strand (participates in β ladder)trans-103.4118.3-178.9-55.4-60.7000111I5 T16 A20 I36 F37 D38 L39 I111I5-I7 HydrophobicContact CG2-CD1 3.71Å; I5-I7 HydrophobicContact CG2-CG1 4.3Å; I7-T16 HydrophobicContact CD1-CG2 4.14Å; I7-T16 HydrophobicContact CG2-CG2 4.05Å; I7-A20 HydrophobicContact CD1-CB 3.5Å; I7-A20 HydrophobicContact CG1-CB 3.98Å; I7-I36 HydrophobicContact CG1-CG2 3.84Å; I7-F37 PolarHBondContact N-O 3.15Å; I7-D38 HydrophobicContact CB-CB 4.41Å; I7-L39 VanDerWaalsContact O-CB 3.29Å; I7-L39 WeakPolarHBondContact O-CB 3.31Å; I7-L39 WeakPolarHBondContact O-CG 3.35Å; I7-L39 PolarHBondContact O-N 3.14Å; I7-I111 HydrophobicContact CD1-CD1 4.43Å
8G98.7Very high97.4Very high0 Ų031.2 Ų31.20%017%0.169CC..  trans-92.415.6-179.100000115.6G79 P81 S88 I90G8-G79 WeakPolarHBondContact CA-O 3.34Å; G8-G79 PolarHBondContact N-O 3.13Å; G8-P81 VanDerWaalsContact O-CD 3.28Å; G8-P81 WeakPolarHBondContact O-CD 3.48Å; G8-S88 WeakPolarHBondContact O-CB 3.25Å; G8-S88 PolarHBondContact O-OG 3.2Å; G8-I90 WeakPolarHBondContact O-CG2 3.37Å
9S98.3Very high97.4Very high5 Ų529.5 Ų29.54%0.03516%0.16CC..  trans-68.4141.7171.11780000109.7Q11 S14S9-Q11 PolarHBondContact OG-N 3.33Å; S9-Q11 PolarHBondContact OG-O 3.2Å; S9-S14 WeakPolarHBondContact CB-OG 3.41Å; S9-S14 WeakPolarHBondContact OG-CB 3.06Å; S9-S14 PolarHBondContact OG-OG 3.1Å
10A95.9Very high97.5Very high65 Ų6528.1 Ų28.154%0.53715%0.152SC..SBendtrans-83.2-0.5170.500000112.8
11Q95.5Very high97.5Very high127 Ų12730.6 Ų30.659%0.59316%0.159SC*.SBendtrans-120.8130.5-179.3-177.6-178.60.100110.3S9 S14S9-Q11 PolarHBondContact OG-N 3.33Å; S9-Q11 PolarHBondContact OG-O 3.2Å; Q11-S14 WeakPolarHBondContact O-CB 3.44Å
12V96.7Very high97.9Very high73 Ų7329.6 Ų29.644%0.44215%0.152SC..SBendtrans-62.6141169.8179.10000109.7A40 E41V12-A40 HydrophobicContact CG2-CB 3.82Å; V12-E41 HydrophobicContact CG1-CG 4.08Å; V12-E41 HydrophobicContact CG2-CG 4Å
13N96.2Very high98.1Very high44 Ų4423.5 Ų23.524%0.23513%0.126CC..SBendtrans55.854.3-176.3-178.242.5000112.9R21 G155 S156 Y157N13-R21 PolarHBondContact OD1-NH2 3.46Å; N13-G155 PolarHBondContact ND2-O 3.3Å; N13-S156 WeakPolarHBondContact ND2-CA 3.27Å; N13-S156 WeakPolarHBondContact OD1-CA 3.02Å; N13-Y157 WeakPolarHBondContact O-CD2 3.48Å; N13-Y157 WeakPolarHBondContact O-CE2 3.47Å
14S98.1Very high98.1Very high8 Ų823.9 Ų23.96%0.05613%0.127CC..  trans-86.1165.3174.862.90000112.4S9 Q11 T16 S17 A18S9-S14 WeakPolarHBondContact CB-OG 3.41Å; S9-S14 WeakPolarHBondContact OG-CB 3.06Å; S9-S14 PolarHBondContact OG-OG 3.1Å; Q11-S14 WeakPolarHBondContact O-CB 3.44Å; S14-T16 PolarHBondContact O-N 3.43Å; S14-T16 PolarHBondContact OG-N 3.35Å; S14-S17 PolarHBondContact N-OG 3.3Å; S14-S17 VanDerWaalsContact N-OG 3.08Å; S14-S17 PolarHBondContact O-N 3.15Å; S14-S17 PolarHBondContact O-OG 2.93Å; S14-S17 PolarHBondContact OG-N 2.71Å; S14-S17 VanDerWaalsContact OG-N 3.08Å; S14-S17 PolarHBondContact OG-OG 2.76Å; S14-A18 PolarHBondContact O-N 2.98Å
15H98.5Very high98Very high25 Ų2528.9 Ų28.912%0.11615%0.15CC..Hα-helixtrans-56.8-35.7167.9-60.6114.5000112.2A18 L19 N113 D146 F149 Y157H15-A18 WeakPolarHBondContact O-CB 3.49Å; H15-A18 PolarHBondContact O-N 3.42Å; H15-L19 PolarHBondContact O-N 3.01Å; H15-N113 HydrophobicContact CB-CB 4.1Å; H15-N113 VanDerWaalsContact CB-CG 3.43Å; H15-N113 WeakPolarHBondContact CB-ND2 3.33Å; H15-D146 IonicContact CE1-OD1 2.79Å; H15-D146 PolarHBondContact CE1-OD1 3.15Å; H15-D146 VanDerWaalsContact CE1-OD1 3.27Å; H15-D146 IonicContact CE1-OD2 3.73Å; H15-D146 IonicContact CG-OD1 3.35Å; H15-D146 VanDerWaalsContact ND1-CG 3.26Å; H15-D146 IonicContact ND1-OD1 3.62Å; H15-D146 PolarHBondContact ND1-OD1 3.1Å; H15-D146 IonicContact ND1-OD2 3.27Å; H15-F149 HydrophobicContact CB-CD1 4.5Å; H15-F149 HydrophobicContact CB-CD2 3.95Å; H15-F149 HydrophobicContact CB-CE1 4.38Å; H15-F149 HydrophobicContact CB-CE2 3.82Å; H15-F149 HydrophobicContact CB-CG 4.31Å; H15-F149 HydrophobicContact CB-CZ 4.05Å; H15-F149 AromaticContact CD2-CD2 3.62Å; H15-F149 AromaticContact CD2-CG 3.54Å; H15-F149 AromaticContact CG-CD2 3.99Å; H15-F149 WeakPolarHBondContact O-CE1 3.33Å; H15-F149 WeakPolarHBondContact O-CZ 3.41Å; H15-Y157 AromaticContact CD2-CD1 3.63Å; H15-Y157 AromaticContact CD2-CG 3.68Å; H15-Y157 AromaticContact NE2-CD1 3.34Å; H15-Y157 VanDerWaalsContact NE2-CD1 3.34Å; H15-Y157 WeakPolarHBondContact NE2-CD1 3.44Å; H15-Y157 AromaticContact NE2-CE1 3.26Å; H15-Y157 VanDerWaalsContact NE2-CE1 3.26Å; H15-Y157 WeakPolarHBondContact NE2-CE1 3.32Å; H15-Y157 AromaticContact NE2-CG 3.81Å; H15-Y157 AromaticContact NE2-CZ 3.69Å
16T98.5Very high97.9Very high2 Ų230.3 Ų30.31%0.01216%0.156CC..Hα-helixtrans-64.8-43175.6-47.80000111.7I7 S14 L19 A20I7-T16 HydrophobicContact CD1-CG2 4.14Å; I7-T16 HydrophobicContact CG2-CG2 4.05Å; S14-T16 PolarHBondContact O-N 3.43Å; S14-T16 PolarHBondContact OG-N 3.35Å; T16-L19 PolarHBondContact O-N 2.88Å; T16-A20 PolarHBondContact O-N 2.8Å
17S98.2Very high97.9Very high1 Ų130.2 Ų30.21%0.00716%0.156CC..Hα-helixtrans-73.1-27.3174.962.20000112.9S14 A20 R21 D38S14-S17 PolarHBondContact N-OG 3.3Å; S14-S17 VanDerWaalsContact N-OG 3.08Å; S14-S17 PolarHBondContact O-N 3.15Å; S14-S17 PolarHBondContact O-OG 2.93Å; S14-S17 PolarHBondContact OG-N 2.71Å; S14-S17 VanDerWaalsContact OG-N 3.08Å; S14-S17 PolarHBondContact OG-OG 2.76Å; S17-A20 WeakPolarHBondContact O-CB 3.19Å; S17-A20 PolarHBondContact O-N 3.34Å; S17-R21 WeakPolarHBondContact O-CG 3.49Å; S17-R21 PolarHBondContact O-N 3.14Å; S17-R21 PolarHBondContact OG-NH1 3.07Å; S17-D38 WeakPolarHBondContact CB-OD2 3.37Å
18A98.5Very high97.8Very high2 Ų235.7 Ų35.72%0.01718%0.18CC..Hα-helixtrans-64-44.2169.400000112.8S14 H15 A20 R21 Y22 F149 Y157S14-A18 PolarHBondContact O-N 2.98Å; H15-A18 WeakPolarHBondContact O-CB 3.49Å; H15-A18 PolarHBondContact O-N 3.42Å; A18-A20 VanDerWaalsContact C-N 3.3Å; A18-A20 PolarHBondContact O-N 3.45Å; A18-R21 PolarHBondContact O-N 3.36Å; A18-Y22 PolarHBondContact O-N 3.03Å; A18-F149 HydrophobicContact CB-CD1 4Å; A18-F149 HydrophobicContact CB-CE1 3.96Å; A18-Y157 WeakPolarHBondContact CB-O 3.11Å
19L98.7Very high97.7Very high0 Ų040.2 Ų40.20%021%0.208CC..Hα-helixtrans-61.4-41.4172.7-18057.7000111H15 T16 R21 Y22 L23 I111 I142 T144 F149 L159H15-L19 PolarHBondContact O-N 3.01Å; T16-L19 PolarHBondContact O-N 2.88Å; L19-R21 PolarHBondContact O-N 3.03Å; L19-Y22 WeakPolarHBondContact O-CB 3.42Å; L19-Y22 PolarHBondContact O-N 2.81Å; L19-L23 HydrophobicContact CG-CD1 4.44Å; L19-L23 WeakPolarHBondContact O-CG 3.32Å; L19-L23 PolarHBondContact O-N 3.15Å; L19-I111 HydrophobicContact CD2-CB 3.84Å; L19-I111 HydrophobicContact CD2-CD1 4.14Å; L19-I111 HydrophobicContact CD2-CG1 4.36Å; L19-I111 HydrophobicContact CD2-CG2 4.34Å; L19-I111 HydrophobicContact CG-CD1 4.12Å; L19-I142 HydrophobicContact CD1-CD1 4.35Å; L19-I142 HydrophobicContact CD1-CG2 4.28Å; L19-I142 HydrophobicContact CD2-CB 4.16Å; L19-I142 HydrophobicContact CD2-CG2 3.8Å; L19-T144 HydrophobicContact CD2-CG2 4.13Å; L19-F149 HydrophobicContact CB-CE1 4.16Å; L19-F149 HydrophobicContact CB-CZ 4.09Å; L19-L159 HydrophobicContact CD1-CD2 3.93Å
20A98.6Very high97.6Very high0 Ų042.9 Ų42.90%022%0.22CC..Hα-helixtrans-58.5-47.3175.100000112.5I5 I7 T16 S17 A18 Y22 L23 T24 I36I5-A20 HydrophobicContact CG2-CB 3.92Å; I7-A20 HydrophobicContact CD1-CB 3.5Å; I7-A20 HydrophobicContact CG1-CB 3.98Å; T16-A20 PolarHBondContact O-N 2.8Å; S17-A20 WeakPolarHBondContact O-CB 3.19Å; S17-A20 PolarHBondContact O-N 3.34Å; A18-A20 VanDerWaalsContact C-N 3.3Å; A18-A20 PolarHBondContact O-N 3.45Å; A20-Y22 VanDerWaalsContact C-N 3.31Å; A20-Y22 PolarHBondContact O-N 3.03Å; A20-L23 WeakPolarHBondContact O-CB 3.24Å; A20-L23 PolarHBondContact O-N 2.97Å; A20-L23 VanDerWaalsContact O-N 3.13Å; A20-T24 WeakPolarHBondContact O-CG2 3.43Å; A20-T24 PolarHBondContact O-N 3.49Å; A20-I36 HydrophobicContact CB-CD1 3.82Å; A20-I36 HydrophobicContact CB-CG1 4.2Å
21R98.2Very high97.6Very high81 Ų8147.3 Ų47.331%0.30623%0.234SC..Hα-helixtrans-60.7-39.6175.4-71.9-174.3-61.8-94.27.9112.1N13 S17 A18 L19 L23 T24 E25 I36 Y157N13-R21 PolarHBondContact OD1-NH2 3.46Å; S17-R21 WeakPolarHBondContact O-CG 3.49Å; S17-R21 PolarHBondContact O-N 3.14Å; S17-R21 PolarHBondContact OG-NH1 3.07Å; A18-R21 PolarHBondContact O-N 3.36Å; L19-R21 PolarHBondContact O-N 3.03Å; R21-L23 VanDerWaalsContact C-N 3.32Å; R21-L23 PolarHBondContact O-N 2.92Å; R21-T24 WeakPolarHBondContact CA-OG1 3.48Å; R21-T24 PolarHBondContact O-N 3.35Å; R21-T24 PolarHBondContact O-OG1 3.41Å; R21-E25 PolarHBondContact O-N 3.08Å; R21-E25 VanDerWaalsContact O-N 3.16Å; R21-I36 HydrophobicContact CB-CD1 4.45Å; R21-I36 HydrophobicContact CG-CD1 3.72Å; R21-Y157 PolarHBondContact NH2-O 2.83Å
22Y98.2Very high97.7Very high52 Ų5241.7 Ų41.720%0.20421%0.208CC..Hα-helixtrans-60.6-43.9174-172.2-84.7000111.5A18 L19 A20 E25 H26 L159 Q165 A168A18-Y22 PolarHBondContact O-N 3.03Å; L19-Y22 WeakPolarHBondContact O-CB 3.42Å; L19-Y22 PolarHBondContact O-N 2.81Å; A20-Y22 VanDerWaalsContact C-N 3.31Å; A20-Y22 PolarHBondContact O-N 3.03Å; Y22-E25 PolarHBondContact O-N 3.39Å; Y22-H26 PolarHBondContact O-N 3.46Å; Y22-L159 HydrophobicContact CD1-CD2 4.04Å; Y22-L159 HydrophobicContact CD2-CB 4.01Å; Y22-L159 HydrophobicContact CD2-CD2 4.39Å; Y22-L159 HydrophobicContact CE1-CD2 4.29Å; Y22-L159 HydrophobicContact CG-CB 4.19Å; Y22-L159 HydrophobicContact CG-CD2 4.1Å; Y22-Q165 HydrophobicContact CE1-CG 4.45Å; Y22-Q165 HydrophobicContact CE2-CG 3.87Å; Y22-Q165 WeakPolarHBondContact OH-CB 3.31Å; Y22-Q165 WeakPolarHBondContact OH-CG 3.32Å; Y22-A168 HydrophobicContact CD1-CB 3.87Å; Y22-A168 HydrophobicContact CE1-CB 3.74Å
23L98.7Very high97.6Very high0 Ų045.8 Ų45.80%022%0.222CC..Hα-helixtrans-65-39.8177.6-64.9170.8000112.2I5 L19 A20 R21 E25 H26 F27 I77 I111 I142 A168 F171 V172I5-L23 HydrophobicContact CD1-CB 4.49Å; L19-L23 HydrophobicContact CG-CD1 4.44Å; L19-L23 WeakPolarHBondContact O-CG 3.32Å; L19-L23 PolarHBondContact O-N 3.15Å; A20-L23 WeakPolarHBondContact O-CB 3.24Å; A20-L23 PolarHBondContact O-N 2.97Å; A20-L23 VanDerWaalsContact O-N 3.13Å; R21-L23 VanDerWaalsContact C-N 3.32Å; R21-L23 PolarHBondContact O-N 2.92Å; L23-E25 VanDerWaalsContact C-N 3.32Å; L23-E25 PolarHBondContact O-N 3.25Å; L23-H26 CarbonylContact O-C 3.49Å; L23-H26 PolarHBondContact O-N 3.47Å; L23-H26 VanDerWaalsContact O-N 3.1Å; L23-F27 HydrophobicContact CB-CE2 4.39Å; L23-F27 WeakPolarHBondContact O-CD2 3.29Å; L23-F27 PolarHBondContact O-N 2.97Å; L23-I77 HydrophobicContact CD1-CD1 4.44Å; L23-I111 HydrophobicContact CD1-CD1 3.83Å; L23-I111 HydrophobicContact CD1-CG2 3.92Å; L23-I142 HydrophobicContact CD2-CD1 3.99Å; L23-A168 HydrophobicContact CD2-CB 3.8Å; L23-F171 HydrophobicContact CD1-CD1 4.36Å; L23-F171 HydrophobicContact CD1-CE1 4.01Å; L23-F171 HydrophobicContact CD2-CD1 3.91Å; L23-F171 HydrophobicContact CD2-CE1 4.38Å; L23-V172 HydrophobicContact CD2-CG2 3.84Å
24T98.3Very high97.7Very high14 Ų1444.4 Ų44.49%0.08622%0.217CC..Hα-helixtrans-61.8-40.1177.1560000112.1I5 A20 R21 H26 F27 K28 A34 I36I5-T24 HydrophobicContact CD1-CG2 3.68Å; A20-T24 WeakPolarHBondContact O-CG2 3.43Å; A20-T24 PolarHBondContact O-N 3.49Å; R21-T24 WeakPolarHBondContact CA-OG1 3.48Å; R21-T24 PolarHBondContact O-N 3.35Å; R21-T24 PolarHBondContact O-OG1 3.41Å; T24-H26 PolarHBondContact O-N 2.94Å; T24-F27 PolarHBondContact O-N 3.16Å; T24-K28 WeakPolarHBondContact O-CG 3.47Å; T24-K28 PolarHBondContact O-N 3.48Å; T24-K28 VanDerWaalsContact O-N 3.14Å; T24-A34 HydrophobicContact CG2-CB 4.19Å; T24-A34 VanDerWaalsContact CG2-O 3.22Å; T24-A34 WeakPolarHBondContact CG2-O 3.47Å; T24-I36 HydrophobicContact CG2-CD1 3.86Å; T24-I36 HydrophobicContact CG2-CG1 3.77Å
25E97.4Very high97.7Very high107 Ų10748 Ų4850%0.523%0.233SC..Hα-helixtrans-62.3-33.7175.2-67-45.1113.200112R21 Y22 L23 K28R21-E25 PolarHBondContact O-N 3.08Å; R21-E25 VanDerWaalsContact O-N 3.16Å; Y22-E25 PolarHBondContact O-N 3.39Å; L23-E25 VanDerWaalsContact C-N 3.32Å; L23-E25 PolarHBondContact O-N 3.25Å; E25-K28 IonicContact OE1-NZ 2.76Å; E25-K28 PolarHBondContact OE1-NZ 3.05Å; E25-K28 IonicContact OE2-NZ 2.9Å; E25-K28 PolarHBondContact OE2-NZ 3.2Å
26H97.3Very high97.7Very high29 Ų2948.9 Ų48.913%0.13424%0.238CC..Hα-helixtrans-79.3-34.6176.6-168.333000113.5Y22 L23 T24 K28 T29 H30 R169 V172Y22-H26 PolarHBondContact O-N 3.46Å; L23-H26 CarbonylContact O-C 3.49Å; L23-H26 PolarHBondContact O-N 3.47Å; L23-H26 VanDerWaalsContact O-N 3.1Å; T24-H26 PolarHBondContact O-N 2.94Å; H26-K28 PolarHBondContact O-N 3.44Å; H26-T29 PolarHBondContact CE1-OG1 3.28Å; H26-T29 PolarHBondContact ND1-OG1 3.16Å; H26-T29 PolarHBondContact O-N 3.01Å; H26-T29 PolarHBondContact O-OG1 3.06Å; H26-H30 AromaticContact CE1-NE2 3.84Å; H26-H30 PolarHBondContact O-CD2 2.98Å; H26-R169 VanDerWaalsContact CD2-CA 3.44Å; H26-R169 WeakPolarHBondContact CD2-CA 3.44Å; H26-R169 VanDerWaalsContact NE2-CA 3.26Å; H26-R169 WeakPolarHBondContact NE2-CA 3.45Å; H26-R169 WeakPolarHBondContact NE2-CB 3.36Å; H26-R169 WeakPolarHBondContact NE2-CG 3.34Å; H26-V172 HydrophobicContact CB-CG2 4.25Å; H26-V172 WeakPolarHBondContact CD2-CB 3.21Å
27F98.2Very high97.7Very high0 Ų048.8 Ų48.80%024%0.238CC..Hα-helixtrans-59.1-35.1170.6-81.9-69.4000112.4L23 T24 T29 H30 I32 A34 F75 I77 V172 I175 V176L23-F27 HydrophobicContact CB-CE2 4.39Å; L23-F27 WeakPolarHBondContact O-CD2 3.29Å; L23-F27 PolarHBondContact O-N 2.97Å; T24-F27 PolarHBondContact O-N 3.16Å; F27-T29 PolarHBondContact O-N 3.08Å; F27-H30 PolarHBondContact O-N 3.2Å; F27-I32 CarbonylContact C-O 3.55Å; F27-I32 VanDerWaalsContact C-O 3.3Å; F27-I32 HydrophobicContact CB-CB 4.29Å; F27-I32 HydrophobicContact CB-CG2 4.34Å; F27-I32 HydrophobicContact CD1-CB 4.29Å; F27-I32 HydrophobicContact CD1-CD1 4.5Å; F27-I32 HydrophobicContact CD1-CG2 3.97Å; F27-I32 HydrophobicContact CG-CG2 4.45Å; F27-I32 PolarHBondContact O-N 2.91Å; F27-I32 VanDerWaalsContact O-N 3.16Å; F27-A34 HydrophobicContact CB-CB 4.19Å; F27-A34 HydrophobicContact CD2-CB 3.75Å; F27-A34 HydrophobicContact CE2-CB 4.4Å; F27-A34 HydrophobicContact CG-CB 4.05Å; F27-F75 HydrophobicContact CD1-CE2 4.35Å; F27-F75 AromaticContact CD1-CZ 3.74Å; F27-F75 HydrophobicContact CD1-CZ 3.74Å; F27-F75 HydrophobicContact CD2-CZ 4.48Å; F27-F75 HydrophobicContact CE1-CE1 4.2Å; F27-F75 AromaticContact CE1-CE2 3.65Å; F27-F75 HydrophobicContact CE1-CE2 3.65Å; F27-F75 AromaticContact CE1-CZ 3.39Å; F27-F75 HydrophobicContact CE1-CZ 3.39Å; F27-F75 AromaticContact CE2-CE2 3.92Å; F27-F75 HydrophobicContact CE2-CE2 3.92Å; F27-F75 HydrophobicContact CE2-CZ 4.2Å; F27-F75 HydrophobicContact CG-CZ 4.29Å; F27-F75 HydrophobicContact CZ-CD2 4.32Å; F27-F75 AromaticContact CZ-CE2 3.4Å; F27-F75 HydrophobicContact CZ-CE2 3.4Å; F27-F75 VanDerWaalsContact CZ-CE2 3.4Å; F27-F75 AromaticContact CZ-CZ 3.66Å; F27-F75 HydrophobicContact CZ-CZ 3.66Å; F27-I77 HydrophobicContact CE2-CD1 3.47Å; F27-I77 VanDerWaalsContact CE2-CD1 3.47Å; F27-I77 HydrophobicContact CZ-CD1 3.8Å; F27-V172 HydrophobicContact CD1-CG1 3.71Å; F27-V172 HydrophobicContact CD2-CG2 4.12Å; F27-V172 HydrophobicContact CE1-CB 4.38Å; F27-V172 HydrophobicContact CE1-CG1 3.75Å; F27-V172 HydrophobicContact CE1-CG2 4.35Å; F27-V172 HydrophobicContact CE2-CG2 3.8Å; F27-V172 HydrophobicContact CG-CG1 4.12Å; F27-V172 HydrophobicContact CG-CG2 4.5Å; F27-V172 HydrophobicContact CZ-CB 4.36Å; F27-V172 HydrophobicContact CZ-CG1 4.18Å; F27-V172 HydrophobicContact CZ-CG2 3.93Å; F27-I175 HydrophobicContact CE1-CB 4.39Å; F27-I175 HydrophobicContact CE1-CG2 4.03Å; F27-I175 HydrophobicContact CZ-CB 4.3Å; F27-I175 HydrophobicContact CZ-CD1 4.11Å; F27-I175 HydrophobicContact CZ-CG2 4.05Å; F27-V176 HydrophobicContact CD1-CG2 4.19Å; F27-V176 HydrophobicContact CE1-CG2 4.03Å
28K97.2Very high97.8Very high114 Ų11449 Ų4950%0.49624%0.239SC..Hα-helixtrans-60.2-28.7174.6-70.6171.8-176.1170.20113.1T24 E25 H26 H30 D31T24-K28 WeakPolarHBondContact O-CG 3.47Å; T24-K28 PolarHBondContact O-N 3.48Å; T24-K28 VanDerWaalsContact O-N 3.14Å; E25-K28 IonicContact OE1-NZ 2.76Å; E25-K28 PolarHBondContact OE1-NZ 3.05Å; E25-K28 IonicContact OE2-NZ 2.9Å; E25-K28 PolarHBondContact OE2-NZ 3.2Å; H26-K28 PolarHBondContact O-N 3.44Å; K28-H30 PolarHBondContact O-N 3.23Å; K28-D31 PolarHBondContact O-N 3.49Å
29T96.2Very high97.8Very high95 Ų9548.9 Ų48.958%0.58324%0.238SC*.THydrogen-bonded Turntrans-70.4-9.4175.670.50000113.3H26 F27H26-T29 PolarHBondContact CE1-OG1 3.28Å; H26-T29 PolarHBondContact ND1-OG1 3.16Å; H26-T29 PolarHBondContact O-N 3.01Å; H26-T29 PolarHBondContact O-OG1 3.06Å; F27-T29 PolarHBondContact O-N 3.08Å
30H96.3Very high97.7Very high62 Ų6250.2 Ų50.229%0.28725%0.249SC..THydrogen-bonded Turntrans-108.214.1171.6-62.4-91.1000112.6H26 F27 K28 I32 D173 V176H26-H30 AromaticContact CE1-NE2 3.84Å; H26-H30 PolarHBondContact O-CD2 2.98Å; F27-H30 PolarHBondContact O-N 3.2Å; K28-H30 PolarHBondContact O-N 3.23Å; H30-I32 HydrophobicContact CB-CD1 3.88Å; H30-I32 HydrophobicContact CB-CG1 4.22Å; H30-I32 PolarHBondContact O-N 2.79Å; H30-D173 IonicContact CE1-OD1 3.35Å; H30-D173 PolarHBondContact CE1-OD1 2.91Å; H30-D173 IonicContact NE2-OD1 2.6Å; H30-D173 PolarHBondContact NE2-OD1 2.8Å; H30-V176 HydrophobicContact CB-CG2 4.44Å
31D96.5Very high97.7Very high158 Ų15855.6 Ų55.685%0.84527%0.274SS*.THydrogen-bonded Turntrans57.332.6-174.1-56.9-58.7000113.3K28K28-D31 PolarHBondContact O-N 3.49Å
32I97.3Very high97.7Very high8 Ų854 Ų544%0.04127%0.269CS..  trans-110.7127.1179.3-64.8166.6000109.6M1 F27 H30 F75 V176M1-I32 HydrophobicContact CB-CG1 4.17Å; M1-I32 HydrophobicContact CB-CG2 4.37Å; M1-I32 HydrophobicContact CE-CD1 4.02Å; M1-I32 HydrophobicContact CG-CG2 4.38Å; M1-I32 HydrophobicContact SD-CD1 3.52Å; M1-I32 VanDerWaalsContact SD-CD1 3.52Å; M1-I32 HydrophobicContact SD-CG1 4.09Å; M1-I32 HydrophobicContact SD-CG2 4.3Å; F27-I32 CarbonylContact C-O 3.55Å; F27-I32 VanDerWaalsContact C-O 3.3Å; F27-I32 HydrophobicContact CB-CB 4.29Å; F27-I32 HydrophobicContact CB-CG2 4.34Å; F27-I32 HydrophobicContact CD1-CB 4.29Å; F27-I32 HydrophobicContact CD1-CD1 4.5Å; F27-I32 HydrophobicContact CD1-CG2 3.97Å; F27-I32 HydrophobicContact CG-CG2 4.45Å; F27-I32 PolarHBondContact O-N 2.91Å; F27-I32 VanDerWaalsContact O-N 3.16Å; H30-I32 HydrophobicContact CB-CD1 3.88Å; H30-I32 HydrophobicContact CB-CG1 4.22Å; H30-I32 PolarHBondContact O-N 2.79Å; I32-F75 HydrophobicContact CG2-CE1 3.73Å; I32-F75 HydrophobicContact CG2-CZ 3.91Å; I32-V176 HydrophobicContact CD1-CB 4.3Å; I32-V176 HydrophobicContact CD1-CG1 3.97Å; I32-V176 HydrophobicContact CD1-CG2 3.46Å; I32-V176 VanDerWaalsContact CD1-CG2 3.46Å
33E94.8Very high97.7Very high159 Ų15954 Ų5474%0.74328%0.275SS*.EExtended strand (participates in β ladder)trans-86.8119.3170.3-67.4-175169.700109.8G3G3-E33 PolarHBondContact N-O 3.26Å
34A98.2Very high97.6Very high16 Ų1655 Ų5513%0.13228%0.281CS..EExtended strand (participates in β ladder)trans-113.6118.2170.200000109G3 I5 T24 F27 F75G3-A34 WeakPolarHBondContact O-CA 3.44Å; I5-A34 HydrophobicContact CD1-CB 4.12Å; I5-A34 HydrophobicContact CG1-CB 4.28Å; T24-A34 HydrophobicContact CG2-CB 4.19Å; T24-A34 VanDerWaalsContact CG2-O 3.22Å; T24-A34 WeakPolarHBondContact CG2-O 3.47Å; F27-A34 HydrophobicContact CB-CB 4.19Å; F27-A34 HydrophobicContact CD2-CB 3.75Å; F27-A34 HydrophobicContact CE2-CB 4.4Å; F27-A34 HydrophobicContact CG-CB 4.05Å; A34-F75 HydrophobicContact CB-CZ 4.24Å
35E98.4Very high97.5Very high82 Ų8256.6 Ų56.638%0.38329%0.289SS..EExtended strand (participates in β ladder)trans-92.4137.2-179.3-171.7178.5167.200111.1G3 I5 K69G3-E35 PolarHBondContact O-N 2.82Å; I5-E35 PolarHBondContact N-O 3.31Å; E35-K69 VanDerWaalsContact CD-CE 3.44Å; E35-K69 VanDerWaalsContact CD-NZ 3.32Å; E35-K69 VanDerWaalsContact OE1-CE 3.23Å; E35-K69 WeakPolarHBondContact OE1-CE 3.47Å; E35-K69 IonicContact OE1-NZ 3.38Å; E35-K69 PolarHBondContact OE1-NZ 2.91Å; E35-K69 WeakPolarHBondContact OE2-CD 3.44Å; E35-K69 WeakPolarHBondContact OE2-CE 3.37Å; E35-K69 IonicContact OE2-NZ 3.37Å; E35-K69 PolarHBondContact OE2-NZ 3.41Å
36I98.7Very high97.4Very high44 Ų4459 Ų5923%0.22630%0.3CS..EExtended strand (participates in β ladder)trans-90.8124.2173.7-59.6172.1000109.7I5 I7 A20 R21 T24 D38I5-I36 HydrophobicContact CB-CG1 4.28Å; I5-I36 HydrophobicContact CD1-CG1 4.4Å; I5-I36 CarbonylContact O-C 3.44Å; I5-I36 WeakPolarHBondContact O-CA 3.23Å; I7-I36 HydrophobicContact CG1-CG2 3.84Å; A20-I36 HydrophobicContact CB-CD1 3.82Å; A20-I36 HydrophobicContact CB-CG1 4.2Å; R21-I36 HydrophobicContact CB-CD1 4.45Å; R21-I36 HydrophobicContact CG-CD1 3.72Å; T24-I36 HydrophobicContact CG2-CD1 3.86Å; T24-I36 HydrophobicContact CG2-CG1 3.77Å; I36-D38 HydrophobicContact CG2-CB 4.34Å
37F98.7Very high97.3Very high0 Ų060.2 Ų60.20%031%0.307CS..EExtended strand (participates in β ladder)trans-106.294166-164.2-73.9000108.5L4 I5 I6 I7 L39 K42 N62 D65 L66 K69L4-F37 HydrophobicContact CD1-CB 3.9Å; I5-F37 PolarHBondContact O-N 3.14Å; I6-F37 WeakPolarHBondContact CA-O 3.37Å; I7-F37 PolarHBondContact N-O 3.15Å; F37-L39 HydrophobicContact CD1-CD2 4.1Å; F37-L39 HydrophobicContact CD1-CG 4.49Å; F37-L39 HydrophobicContact CE1-CD2 3.84Å; F37-K42 HydrophobicContact CD1-CB 4.43Å; F37-K42 HydrophobicContact CD1-CD 4.45Å; F37-K42 HydrophobicContact CD2-CD 3.92Å; F37-K42 HydrophobicContact CE1-CB 3.7Å; F37-K42 HydrophobicContact CE1-CD 4.14Å; F37-K42 HydrophobicContact CE2-CB 4.46Å; F37-K42 HydrophobicContact CE2-CD 3.57Å; F37-K42 HydrophobicContact CG-CD 4.34Å; F37-K42 HydrophobicContact CZ-CB 3.71Å; F37-K42 HydrophobicContact CZ-CD 3.68Å; F37-K42 HydrophobicContact CZ-CG 4.37Å; F37-N62 HydrophobicContact CZ-CB 4.39Å; F37-N62 WeakPolarHBondContact CZ-O 3.27Å; F37-D65 HydrophobicContact CE2-CB 4.12Å; F37-D65 WeakPolarHBondContact CE2-OD2 3.39Å; F37-L66 HydrophobicContact CD1-CD1 4.09Å; F37-L66 HydrophobicContact CD2-CB 4.36Å; F37-L66 HydrophobicContact CD2-CD1 4.28Å; F37-L66 HydrophobicContact CE1-CB 4.22Å; F37-L66 HydrophobicContact CE1-CD1 4.29Å; F37-L66 HydrophobicContact CE2-CB 3.77Å; F37-L66 HydrophobicContact CE2-CD1 4.47Å; F37-L66 HydrophobicContact CG-CD1 4.1Å; F37-L66 HydrophobicContact CZ-CB 3.7Å; F37-L66 HydrophobicContact CZ-CD1 4.48Å; F37-K69 HydrophobicContact CD2-CD 4.42Å
38D98.7Very high97.1Very high5 Ų562.4 Ų62.43%0.02732%0.319CS..EExtended strand (participates in β ladder)trans-85.8117.3178.6-163.9-36000110.5I7 S17 I36 A40 E41 K42I7-D38 HydrophobicContact CB-CB 4.41Å; S17-D38 WeakPolarHBondContact CB-OD2 3.37Å; I36-D38 HydrophobicContact CG2-CB 4.34Å; D38-A40 PolarHBondContact O-N 3.28Å; D38-A40 WeakPolarHBondContact OD1-CB 3.18Å; D38-A40 PolarHBondContact OD1-N 3.05Å; D38-E41 HydrophobicContact CB-CB 4.28Å; D38-E41 HydrophobicContact CB-CG 4.17Å; D38-E41 PolarHBondContact O-N 3.46Å; D38-E41 VanDerWaalsContact O-N 3.16Å; D38-K42 PolarHBondContact O-N 3.23Å
39L98.7Very high96.8Very high1 Ų165.9 Ų65.91%0.00533%0.334CS..THydrogen-bonded Turntrans-71.6-17.7-177.6-66.7163.4000112.9I6 I7 F37 K42 P43 L44 I90 L91 A94I6-L39 HydrophobicContact CG2-CD1 3.87Å; I6-L39 HydrophobicContact CG2-CG 4.24Å; I7-L39 VanDerWaalsContact O-CB 3.29Å; I7-L39 WeakPolarHBondContact O-CB 3.31Å; I7-L39 WeakPolarHBondContact O-CG 3.35Å; I7-L39 PolarHBondContact O-N 3.14Å; F37-L39 HydrophobicContact CD1-CD2 4.1Å; F37-L39 HydrophobicContact CD1-CG 4.49Å; F37-L39 HydrophobicContact CE1-CD2 3.84Å; L39-K42 CarbonylContact O-C 3.45Å; L39-P43 WeakPolarHBondContact O-CA 3.46Å; L39-L44 HydrophobicContact CD2-CD1 3.59Å; L39-L44 HydrophobicContact CD2-CG 3.95Å; L39-I90 HydrophobicContact CB-CD1 3.63Å; L39-I90 HydrophobicContact CB-CG1 3.85Å; L39-I90 HydrophobicContact CD1-CG1 4.35Å; L39-I90 WeakPolarHBondContact O-CD1 3.24Å; L39-L91 HydrophobicContact CD1-CD1 4.21Å; L39-A94 HydrophobicContact CD1-CB 3.63Å; L39-A94 HydrophobicContact CD2-CB 3.67Å; L39-A94 HydrophobicContact CG-CB 4.33Å
40A98.1Very high96.6Very high27 Ų2765.1 Ų65.122%0.22333%0.333CS..THydrogen-bonded Turntrans-74-31.9170.800000112V12 D38V12-A40 HydrophobicContact CG2-CB 3.82Å; D38-A40 PolarHBondContact O-N 3.28Å; D38-A40 WeakPolarHBondContact OD1-CB 3.18Å; D38-A40 PolarHBondContact OD1-N 3.05Å
41E98Very high96.3Very high114 Ų11465.2 Ų65.253%0.53335%0.351SS..THydrogen-bonded Turntrans-86.7-33.3176.1-63.5-177.9177.100112.1V12 D38 P43V12-E41 HydrophobicContact CG1-CG 4.08Å; V12-E41 HydrophobicContact CG2-CG 4Å; D38-E41 HydrophobicContact CB-CB 4.28Å; D38-E41 HydrophobicContact CB-CG 4.17Å; D38-E41 PolarHBondContact O-N 3.46Å; D38-E41 VanDerWaalsContact O-N 3.16Å; E41-P43 VanDerWaalsContact C-CD 3.44Å; E41-P43 VanDerWaalsContact O-CD 3.28Å; E41-P43 WeakPolarHBondContact O-CD 3.42Å
42K98.2Very high96Very high47 Ų4762.8 Ų62.820%0.20434%0.342CS..SBendtrans-119.472.5-178.7-64-178.2179.5-179.10110.3F37 D38 L39 N62 D65F37-K42 HydrophobicContact CD1-CB 4.43Å; F37-K42 HydrophobicContact CD1-CD 4.45Å; F37-K42 HydrophobicContact CD2-CD 3.92Å; F37-K42 HydrophobicContact CE1-CB 3.7Å; F37-K42 HydrophobicContact CE1-CD 4.14Å; F37-K42 HydrophobicContact CE2-CB 4.46Å; F37-K42 HydrophobicContact CE2-CD 3.57Å; F37-K42 HydrophobicContact CG-CD 4.34Å; F37-K42 HydrophobicContact CZ-CB 3.71Å; F37-K42 HydrophobicContact CZ-CD 3.68Å; F37-K42 HydrophobicContact CZ-CG 4.37Å; D38-K42 PolarHBondContact O-N 3.23Å; L39-K42 CarbonylContact O-C 3.45Å; K42-N62 WeakPolarHBondContact CA-ND2 3.42Å; K42-N62 HydrophobicContact CB-CB 4.26Å; K42-D65 IonicContact NZ-OD2 3.39Å; K42-D65 PolarHBondContact NZ-OD2 3.36Å
43P97.3Very high95.8Very high51 Ų5165.4 Ų65.433%0.33136%0.358SS..  trans-62.3153.8-17824.7-33.1000111.7L39 E41 I59 N62L39-P43 WeakPolarHBondContact O-CA 3.46Å; E41-P43 VanDerWaalsContact C-CD 3.44Å; E41-P43 VanDerWaalsContact O-CD 3.28Å; E41-P43 WeakPolarHBondContact O-CD 3.42Å; P43-I59 HydrophobicContact CB-CD1 3.96Å; P43-I59 HydrophobicContact CG-CD1 3.72Å; P43-I59 WeakPolarHBondContact O-CD1 3.31Å; P43-N62 PolarHBondContact O-ND2 3.44Å; P43-N62 VanDerWaalsContact O-ND2 3.17Å
44L97.4Very high95.6Very high23 Ų2363.4 Ų63.412%0.1236%0.359CS..  trans-126.5148.2178.2-53.7177000109.9L39 N62 M63 L66 A94L39-L44 HydrophobicContact CD2-CD1 3.59Å; L39-L44 HydrophobicContact CD2-CG 3.95Å; L44-N62 HydrophobicContact CD2-CB 3.77Å; L44-M63 HydrophobicContact CB-CE 3.93Å; L44-M63 HydrophobicContact CD1-CE 3.95Å; L44-M63 HydrophobicContact CD2-CB 4.41Å; L44-M63 HydrophobicContact CD2-CE 3.93Å; L44-M63 HydrophobicContact CG-CE 4.15Å; L44-L66 HydrophobicContact CD1-CD2 3.6Å; L44-A94 HydrophobicContact CD1-CB 3.69Å
45N95.5Very high95.3Very high47 Ų4764.2 Ų64.225%0.25136%0.364SS..PPolyproline II helixtrans-65.6157167.9-85.4-1.7000111.2P54 S55 I59 N93 H97N45-P54 PolarHBondContact ND2-O 3.32Å; N45-S55 WeakPolarHBondContact ND2-CB 3.41Å; N45-I59 HydrophobicContact CB-CG2 4.13Å; N45-N93 PolarHBondContact O-ND2 3.25Å; N45-H97 PolarHBondContact O-NE2 2.89Å; N45-H97 VanDerWaalsContact O-NE2 3.1Å
46Q95.3Very high95.1Very high156 Ų15665.5 Ų65.573%0.72937%0.372SS*.PPolyproline II helixtrans-57.1146.8166.5-73.5-176.6-20.300110.7D48 N93Q46-D48 PolarHBondContact O-N 3.31Å; Q46-N93 WeakPolarHBondContact CA-OD1 3.26Å
47L94.7Very high95Very high56 Ų5669.2 Ų69.229%0.29339%0.392SS..PPolyproline II helixtrans-60.1120.5173.4178.466.3000110.3F49 N93 D96 H97L47-F49 HydrophobicContact CD1-CE1 4.16Å; L47-F49 HydrophobicContact CD1-CZ 4.18Å; L47-F49 HydrophobicContact CD2-CD2 4.39Å; L47-F49 HydrophobicContact CD2-CE1 4.39Å; L47-F49 HydrophobicContact CD2-CE2 3.59Å; L47-F49 HydrophobicContact CD2-CZ 3.6Å; L47-F49 HydrophobicContact CG-CD2 4.43Å; L47-F49 HydrophobicContact CG-CE2 4.09Å; L47-F49 HydrophobicContact CG-CZ 4.18Å; L47-N93 PolarHBondContact N-OD1 2.96Å; L47-N93 VanDerWaalsContact N-OD1 3.1Å; L47-D96 HydrophobicContact CB-CB 4.37Å; L47-D96 HydrophobicContact CD2-CB 3.77Å; L47-D96 WeakPolarHBondContact CD2-O 3.37Å; L47-H97 PolarHBondContact N-NE2 2.73Å
48D94.2Very high94.9Very high45 Ų4574.7 Ų74.724%0.24142%0.418CS..  trans-134.6101.7177.9175.517000110.1Q46 S50 G51 T52 T53Q46-D48 PolarHBondContact O-N 3.31Å; D48-S50 VanDerWaalsContact CG-OG 3.26Å; D48-S50 PolarHBondContact O-N 3.04Å; D48-S50 WeakPolarHBondContact OD1-CA 3.49Å; D48-S50 VanDerWaalsContact OD1-CB 3.32Å; D48-S50 WeakPolarHBondContact OD1-CB 3.39Å; D48-S50 PolarHBondContact OD1-N 2.86Å; D48-S50 PolarHBondContact OD1-OG 2.84Å; D48-S50 PolarHBondContact OD2-OG 3.02Å; D48-G51 PolarHBondContact O-N 3.33Å; D48-T52 PolarHBondContact OD2-N 3.37Å; D48-T52 PolarHBondContact OD2-OG1 3.31Å; D48-T53 WeakPolarHBondContact CB-OG1 3.34Å; D48-T53 WeakPolarHBondContact OD2-CB 3.46Å; D48-T53 PolarHBondContact OD2-N 3.42Å; D48-T53 PolarHBondContact OD2-OG1 3.33Å
49F91.4Very high94.9Very high187 Ų18775.4 Ų75.482%0.8242%0.422SS*.THydrogen-bonded Turntrans-70-18.6177-68.9-65.9000113.8L47 G51L47-F49 HydrophobicContact CD1-CE1 4.16Å; L47-F49 HydrophobicContact CD1-CZ 4.18Å; L47-F49 HydrophobicContact CD2-CD2 4.39Å; L47-F49 HydrophobicContact CD2-CE1 4.39Å; L47-F49 HydrophobicContact CD2-CE2 3.59Å; L47-F49 HydrophobicContact CD2-CZ 3.6Å; L47-F49 HydrophobicContact CG-CD2 4.43Å; L47-F49 HydrophobicContact CG-CE2 4.09Å; L47-F49 HydrophobicContact CG-CZ 4.18Å; F49-G51 VanDerWaalsContact C-N 3.25Å
50S93.3Very high94.7Very high79 Ų7980.8 Ų80.855%0.55245%0.445SS*.THydrogen-bonded Turntrans-75.5-19.6176.274.10000112.3D48 T52D48-S50 VanDerWaalsContact CG-OG 3.26Å; D48-S50 PolarHBondContact O-N 3.04Å; D48-S50 WeakPolarHBondContact OD1-CA 3.49Å; D48-S50 VanDerWaalsContact OD1-CB 3.32Å; D48-S50 WeakPolarHBondContact OD1-CB 3.39Å; D48-S50 PolarHBondContact OD1-N 2.86Å; D48-S50 PolarHBondContact OD1-OG 2.84Å; D48-S50 PolarHBondContact OD2-OG 3.02Å; S50-T52 PolarHBondContact O-N 3.38Å; S50-T52 WeakPolarHBondContact OG-CB 3.23Å; S50-T52 VanDerWaalsContact OG-CG2 3.31Å; S50-T52 WeakPolarHBondContact OG-CG2 3.41Å; S50-T52 PolarHBondContact OG-N 2.91Å; S50-T52 PolarHBondContact OG-OG1 2.86Å
51G88.3Confident94.7Very high65 Ų6584.2 Ų84.267%0.6746%0.457SS*.  trans6522-175.800000113.4D48 F49D48-G51 PolarHBondContact O-N 3.33Å; F49-G51 VanDerWaalsContact C-N 3.25Å
52T91.8Very high94.7Very high106 Ų10679.6 Ų79.665%0.6544%0.436SS*.  trans-89-19.8-177.459.30000112.8D48 S50 P54D48-T52 PolarHBondContact OD2-N 3.37Å; D48-T52 PolarHBondContact OD2-OG1 3.31Å; S50-T52 PolarHBondContact O-N 3.38Å; S50-T52 WeakPolarHBondContact OG-CB 3.23Å; S50-T52 VanDerWaalsContact OG-CG2 3.31Å; S50-T52 WeakPolarHBondContact OG-CG2 3.41Å; S50-T52 PolarHBondContact OG-N 2.91Å; S50-T52 PolarHBondContact OG-OG1 2.86Å; T52-P54 VanDerWaalsContact O-CD 3.27Å; T52-P54 WeakPolarHBondContact O-CD 3.47Å
53T91.9Very high94.7Very high64 Ų6478.7 Ų78.739%0.39343%0.432SS..SBendtrans-69.3117.4177.6-56.20000110.2D48 S55D48-T53 WeakPolarHBondContact CB-OG1 3.34Å; D48-T53 WeakPolarHBondContact OD2-CB 3.46Å; D48-T53 PolarHBondContact OD2-N 3.42Å; D48-T53 PolarHBondContact OD2-OG1 3.33Å; T53-S55 PolarHBondContact O-N 3.05Å
54P90.9Very high94.7Very high117 Ų11781.5 Ų81.576%0.7644%0.439SS*.  trans-60.4139.8175.4-22.334.2000111N45 T52N45-P54 PolarHBondContact ND2-O 3.32Å; T52-P54 VanDerWaalsContact O-CD 3.27Å; T52-P54 WeakPolarHBondContact O-CD 3.47Å
55S91.2Very high94.8Very high33 Ų3381.6 Ų81.623%0.23144%0.44CS..  trans-130.8128.1175.4-1740000109.3N45 T53 I59 K60N45-S55 WeakPolarHBondContact ND2-CB 3.41Å; T53-S55 PolarHBondContact O-N 3.05Å; S55-I59 WeakPolarHBondContact OG-CB 3.25Å; S55-I59 WeakPolarHBondContact OG-CG2 3.27Å; S55-K60 WeakPolarHBondContact O-CE 3.44Å; S55-K60 PolarHBondContact O-NZ 2.92Å; S55-K60 WeakPolarHBondContact OG-CG 3.43Å
56I94.9Very high94.9Very high109 Ų10979.4 Ų79.456%0.55943%0.428SS*.  trans-69159.9167.164.9172.3000109.8E58 I59 K60I56-E58 VanDerWaalsContact C-N 3.29Å; I56-E58 HydrophobicContact CD1-CB 4.14Å; I56-E58 HydrophobicContact CG1-CB 4.32Å; I56-E58 PolarHBondContact O-N 3.48Å; I56-I59 HydrophobicContact CD1-CG1 4.13Å; I56-I59 HydrophobicContact CG1-CB 4.18Å; I56-I59 HydrophobicContact CG1-CG1 3.58Å; I56-I59 PolarHBondContact O-N 3.02Å; I56-K60 PolarHBondContact O-N 3.09Å; I56-K60 VanDerWaalsContact O-N 3.16Å
57D96.5Very high95.1Very high121 Ų12175.3 Ų75.365%0.64741%0.408SS*.Hα-helixtrans-64.4-33.3-173.5-67-24.3000112.8I59 K60 Q61D57-I59 PolarHBondContact O-N 2.92Å; D57-K60 PolarHBondContact O-N 3.04Å; D57-K60 IonicContact OD1-NZ 2.73Å; D57-K60 PolarHBondContact OD1-NZ 3.19Å; D57-Q61 WeakPolarHBondContact O-CB 3.43Å; D57-Q61 PolarHBondContact O-N 2.89Å
58E97.4Very high95.3Very high116 Ų11677.7 Ų77.754%0.54242%0.417SS..Hα-helixtrans-57.7-48.3173.4-174.1-176.5167.100112I56 K60 Q61 N62I56-E58 VanDerWaalsContact C-N 3.29Å; I56-E58 HydrophobicContact CD1-CB 4.14Å; I56-E58 HydrophobicContact CG1-CB 4.32Å; I56-E58 PolarHBondContact O-N 3.48Å; E58-K60 VanDerWaalsContact C-N 3.35Å; E58-K60 PolarHBondContact O-N 3.25Å; E58-Q61 PolarHBondContact O-N 2.9Å; E58-N62 VanDerWaalsContact O-CG 3.24Å; E58-N62 PolarHBondContact O-N 3.19Å; E58-N62 PolarHBondContact O-OD1 2.9Å
59I97.2Very high95.5Very high19 Ų1977.5 Ų77.510%0.09742%0.415CS..Hα-helixtrans-65.5-38.9178.9-61-66000111.2P43 N45 S55 I56 D57 Q61 N62 M63P43-I59 HydrophobicContact CB-CD1 3.96Å; P43-I59 HydrophobicContact CG-CD1 3.72Å; P43-I59 WeakPolarHBondContact O-CD1 3.31Å; N45-I59 HydrophobicContact CB-CG2 4.13Å; S55-I59 WeakPolarHBondContact OG-CB 3.25Å; S55-I59 WeakPolarHBondContact OG-CG2 3.27Å; I56-I59 HydrophobicContact CD1-CG1 4.13Å; I56-I59 HydrophobicContact CG1-CB 4.18Å; I56-I59 HydrophobicContact CG1-CG1 3.58Å; I56-I59 PolarHBondContact O-N 3.02Å; D57-I59 PolarHBondContact O-N 2.92Å; I59-Q61 VanDerWaalsContact C-N 3.3Å; I59-Q61 PolarHBondContact O-N 3Å; I59-N62 PolarHBondContact O-N 3.44Å; I59-M63 WeakPolarHBondContact O-CB 3.44Å; I59-M63 PolarHBondContact O-N 3Å
60K96Very high95.8Very high114 Ų11468.6 Ų68.650%0.49638%0.376SS..Hα-helixtrans-62.6-41.3174.4-66.7176.5-171.7155.10110.9S55 I56 D57 E58 M63 K64S55-K60 WeakPolarHBondContact O-CE 3.44Å; S55-K60 PolarHBondContact O-NZ 2.92Å; S55-K60 WeakPolarHBondContact OG-CG 3.43Å; I56-K60 PolarHBondContact O-N 3.09Å; I56-K60 VanDerWaalsContact O-N 3.16Å; D57-K60 PolarHBondContact O-N 3.04Å; D57-K60 IonicContact OD1-NZ 2.73Å; D57-K60 PolarHBondContact OD1-NZ 3.19Å; E58-K60 VanDerWaalsContact C-N 3.35Å; E58-K60 PolarHBondContact O-N 3.25Å; K60-M63 PolarHBondContact O-N 3.12Å; K60-K64 WeakPolarHBondContact O-CB 3.26Å; K60-K64 PolarHBondContact O-N 3.28Å
61Q98.1Very high96Very high100 Ų10069.1 Ų69.147%0.46737%0.37SS..Hα-helixtrans-68.2-41.9178.7-173.45552.300111.4D57 E58 I59 M63 K64 D65D57-Q61 WeakPolarHBondContact O-CB 3.43Å; D57-Q61 PolarHBondContact O-N 2.89Å; E58-Q61 PolarHBondContact O-N 2.9Å; I59-Q61 VanDerWaalsContact C-N 3.3Å; I59-Q61 PolarHBondContact O-N 3Å; Q61-M63 VanDerWaalsContact C-N 3.33Å; Q61-M63 PolarHBondContact O-N 3.07Å; Q61-K64 PolarHBondContact O-N 3.42Å; Q61-D65 WeakPolarHBondContact O-CB 3.46Å; Q61-D65 PolarHBondContact O-N 3.39Å
62N98.5Very high96.4Very high17 Ų1768.6 Ų68.69%0.09136%0.36CS..Hα-helixtrans-59.3-43.6173.2-68.3-16.7000111.4F37 K42 P43 L44 E58 I59 D65 L66F37-N62 HydrophobicContact CZ-CB 4.39Å; F37-N62 WeakPolarHBondContact CZ-O 3.27Å; K42-N62 WeakPolarHBondContact CA-ND2 3.42Å; K42-N62 HydrophobicContact CB-CB 4.26Å; P43-N62 PolarHBondContact O-ND2 3.44Å; P43-N62 VanDerWaalsContact O-ND2 3.17Å; L44-N62 HydrophobicContact CD2-CB 3.77Å; E58-N62 VanDerWaalsContact O-CG 3.24Å; E58-N62 PolarHBondContact O-N 3.19Å; E58-N62 PolarHBondContact O-OD1 2.9Å; I59-N62 PolarHBondContact O-N 3.44Å; N62-D65 PolarHBondContact O-N 3.39Å; N62-L66 WeakPolarHBondContact O-CB 3.44Å; N62-L66 PolarHBondContact O-N 3.12Å
63M97.7Very high96.7Very high27 Ų2763.8 Ų63.813%0.13333%0.33CS..Hα-helixtrans-63.7-43.9177.3-175.756.165.400112.3L44 I59 K60 Q61 K67 H97L44-M63 HydrophobicContact CB-CE 3.93Å; L44-M63 HydrophobicContact CD1-CE 3.95Å; L44-M63 HydrophobicContact CD2-CB 4.41Å; L44-M63 HydrophobicContact CD2-CE 3.93Å; L44-M63 HydrophobicContact CG-CE 4.15Å; I59-M63 WeakPolarHBondContact O-CB 3.44Å; I59-M63 PolarHBondContact O-N 3Å; K60-M63 PolarHBondContact O-N 3.12Å; Q61-M63 VanDerWaalsContact C-N 3.33Å; Q61-M63 PolarHBondContact O-N 3.07Å; M63-K67 WeakPolarHBondContact O-CG 3.46Å; M63-K67 PolarHBondContact O-N 3.17Å; M63-K67 VanDerWaalsContact O-N 3.15Å; M63-H97 HydrophobicContact CE-CB 4.02Å; M63-H97 WeakPolarHBondContact CE-CD2 3.48Å; M63-H97 VanDerWaalsContact CE-CE1 3.45Å; M63-H97 WeakPolarHBondContact CE-CE1 3.38Å; M63-H97 WeakPolarHBondContact CE-ND1 3.36Å; M63-H97 WeakPolarHBondContact CE-NE2 3.32Å; M63-H97 HydrophobicContact SD-CB 3.68Å
64K97.6Very high97Very high110 Ų11063.2 Ų63.248%0.47833%0.325SS..Hα-helixtrans-61.9-48175.7-178.4-179171-175.60110.7K60 Q61 L66 K67 E68K60-K64 WeakPolarHBondContact O-CB 3.26Å; K60-K64 PolarHBondContact O-N 3.28Å; Q61-K64 PolarHBondContact O-N 3.42Å; K64-L66 PolarHBondContact O-N 2.81Å; K64-K67 PolarHBondContact O-N 3.49Å; K64-E68 WeakPolarHBondContact CE-OE1 3.26Å; K64-E68 HydrophobicContact CG-CG 4.39Å; K64-E68 IonicContact NZ-OE1 2.76Å; K64-E68 WeakPolarHBondContact O-CB 3.13Å; K64-E68 WeakPolarHBondContact O-CG 3.28Å; K64-E68 PolarHBondContact O-N 2.92Å
65D98.4Very high97.3Very high26 Ų2657.6 Ų57.614%0.13929%0.289CS..Hα-helixtrans-57.9-46.8178.8-170.648.5000111.6F37 K42 Q61 N62 K67 E68 K69F37-D65 HydrophobicContact CE2-CB 4.12Å; F37-D65 WeakPolarHBondContact CE2-OD2 3.39Å; K42-D65 IonicContact NZ-OD2 3.39Å; K42-D65 PolarHBondContact NZ-OD2 3.36Å; Q61-D65 WeakPolarHBondContact O-CB 3.46Å; Q61-D65 PolarHBondContact O-N 3.39Å; N62-D65 PolarHBondContact O-N 3.39Å; D65-K67 PolarHBondContact O-N 3.47Å; D65-E68 PolarHBondContact O-N 3.45Å; D65-K69 VanDerWaalsContact O-CB 3.32Å; D65-K69 WeakPolarHBondContact O-CB 3.42Å; D65-K69 VanDerWaalsContact O-CG 3.28Å; D65-K69 WeakPolarHBondContact O-CG 3.42Å; D65-K69 PolarHBondContact O-N 3.06Å; D65-K69 WeakPolarHBondContact OD1-CE 3.35Å; D65-K69 IonicContact OD1-NZ 3.51Å; D65-K69 PolarHBondContact OD1-NZ 3.45Å; D65-K69 IonicContact OD2-NZ 2.59Å; D65-K69 PolarHBondContact OD2-NZ 2.89Å
66L98.7Very high97.7Very high0 Ų056 Ų560%028%0.278CS..Hα-helixtrans-58.1-48.7176.1177.461.2000111.7L4 I6 F37 L44 N62 K64 K69 A70 A94 L98L4-L66 HydrophobicContact CD2-CD1 4.34Å; I6-L66 HydrophobicContact CD1-CD1 3.9Å; I6-L66 HydrophobicContact CG1-CD1 4.18Å; F37-L66 HydrophobicContact CD1-CD1 4.09Å; F37-L66 HydrophobicContact CD2-CB 4.36Å; F37-L66 HydrophobicContact CD2-CD1 4.28Å; F37-L66 HydrophobicContact CE1-CB 4.22Å; F37-L66 HydrophobicContact CE1-CD1 4.29Å; F37-L66 HydrophobicContact CE2-CB 3.77Å; F37-L66 HydrophobicContact CE2-CD1 4.47Å; F37-L66 HydrophobicContact CG-CD1 4.1Å; F37-L66 HydrophobicContact CZ-CB 3.7Å; F37-L66 HydrophobicContact CZ-CD1 4.48Å; L44-L66 HydrophobicContact CD1-CD2 3.6Å; N62-L66 WeakPolarHBondContact O-CB 3.44Å; N62-L66 PolarHBondContact O-N 3.12Å; K64-L66 PolarHBondContact O-N 2.81Å; L66-K69 PolarHBondContact O-N 3.11Å; L66-A70 WeakPolarHBondContact O-CB 3.43Å; L66-A70 PolarHBondContact O-N 3.28Å; L66-A94 HydrophobicContact CD2-CB 4.2Å; L66-L98 HydrophobicContact CG-CD2 4.4Å
67K98.5Very high97.8Very high71 Ų7150.9 Ų50.931%0.30925%0.251SS..Hα-helixtrans-64.7-46.2-178.5-75.2-179.8176.6-174.90111.7M63 K64 D65 K69 A70 M71 H97 L98 Y102M63-K67 WeakPolarHBondContact O-CG 3.46Å; M63-K67 PolarHBondContact O-N 3.17Å; M63-K67 VanDerWaalsContact O-N 3.15Å; K64-K67 PolarHBondContact O-N 3.49Å; D65-K67 PolarHBondContact O-N 3.47Å; K67-K69 PolarHBondContact O-N 2.84Å; K67-A70 PolarHBondContact O-N 3.44Å; K67-M71 VanDerWaalsContact O-CB 3.24Å; K67-M71 WeakPolarHBondContact O-CB 3.33Å; K67-M71 PolarHBondContact O-N 3.31Å; K67-H97 VanDerWaalsContact CE-O 3.28Å; K67-H97 WeakPolarHBondContact CE-O 3.48Å; K67-L98 HydrophobicContact CG-CD2 3.94Å; K67-Y102 HydrophobicContact CB-CE1 3.86Å; K67-Y102 HydrophobicContact CG-CE1 4.06Å; K67-Y102 VanDerWaalsContact O-CE1 3.3Å; K67-Y102 WeakPolarHBondContact O-CE1 3.32Å
68E98.4Very high98Very high105 Ų10545.1 Ų45.149%0.49122%0.22SC..Hα-helixtrans-62.1-44.1179.3-73.1177.2169.500111.2K64 D65 M71 A72K64-E68 WeakPolarHBondContact CE-OE1 3.26Å; K64-E68 HydrophobicContact CG-CG 4.39Å; K64-E68 IonicContact NZ-OE1 2.76Å; K64-E68 WeakPolarHBondContact O-CB 3.13Å; K64-E68 WeakPolarHBondContact O-CG 3.28Å; K64-E68 PolarHBondContact O-N 2.92Å; D65-E68 PolarHBondContact O-N 3.45Å; E68-M71 PolarHBondContact O-N 3.28Å; E68-A72 VanDerWaalsContact O-CB 3.32Å; E68-A72 WeakPolarHBondContact O-CB 3.46Å; E68-A72 PolarHBondContact O-N 2.8Å
69K98.6Very high98Very high42 Ų4239.6 Ų39.618%0.18319%0.194CC..Hα-helixtrans-67.4-45.2177.8-72.7172.5178.1167.40112.6L4 E35 F37 D65 L66 K67 M71 A72 A73L4-K69 HydrophobicContact CD1-CB 3.94Å; L4-K69 HydrophobicContact CD1-CD 4.41Å; L4-K69 HydrophobicContact CD2-CB 3.98Å; E35-K69 VanDerWaalsContact CD-CE 3.44Å; E35-K69 VanDerWaalsContact CD-NZ 3.32Å; E35-K69 VanDerWaalsContact OE1-CE 3.23Å; E35-K69 WeakPolarHBondContact OE1-CE 3.47Å; E35-K69 IonicContact OE1-NZ 3.38Å; E35-K69 PolarHBondContact OE1-NZ 2.91Å; E35-K69 WeakPolarHBondContact OE2-CD 3.44Å; E35-K69 WeakPolarHBondContact OE2-CE 3.37Å; E35-K69 IonicContact OE2-NZ 3.37Å; E35-K69 PolarHBondContact OE2-NZ 3.41Å; F37-K69 HydrophobicContact CD2-CD 4.42Å; D65-K69 VanDerWaalsContact O-CB 3.32Å; D65-K69 WeakPolarHBondContact O-CB 3.42Å; D65-K69 VanDerWaalsContact O-CG 3.28Å; D65-K69 WeakPolarHBondContact O-CG 3.42Å; D65-K69 PolarHBondContact O-N 3.06Å; D65-K69 WeakPolarHBondContact OD1-CE 3.35Å; D65-K69 IonicContact OD1-NZ 3.51Å; D65-K69 PolarHBondContact OD1-NZ 3.45Å; D65-K69 IonicContact OD2-NZ 2.59Å; D65-K69 PolarHBondContact OD2-NZ 2.89Å; L66-K69 PolarHBondContact O-N 3.11Å; K67-K69 PolarHBondContact O-N 2.84Å; K69-M71 VanDerWaalsContact C-N 3.28Å; K69-M71 PolarHBondContact O-N 2.89Å; K69-A72 PolarHBondContact O-N 2.88Å; K69-A73 WeakPolarHBondContact O-CB 3.26Å; K69-A73 PolarHBondContact O-N 3.48Å
70A98.6Very high98.1Very high0 Ų038.7 Ų38.70%019%0.19CC..Hα-helixtrans-64.6-36.9179.500000111.3L4 L66 K67 L76 L98 Y102 K106L4-A70 HydrophobicContact CD2-CB 3.79Å; L66-A70 WeakPolarHBondContact O-CB 3.43Å; L66-A70 PolarHBondContact O-N 3.28Å; K67-A70 PolarHBondContact O-N 3.44Å; A70-L76 HydrophobicContact CB-CD2 4.29Å; A70-L98 HydrophobicContact CB-CD1 4.18Å; A70-L98 HydrophobicContact CB-CD2 4.35Å; A70-Y102 HydrophobicContact CB-CD1 3.8Å; A70-Y102 HydrophobicContact CB-CG 4.42Å; A70-K106 PolarHBondContact O-NZ 3.43Å
71M97.7Very high98.2Very high90 Ų9033.9 Ų33.944%0.44317%0.17SC..Hα-helixtrans-65.3-46.3175.1-172.261.371.200111.1K67 E68 K69 A73 D101 Y102 K106K67-M71 VanDerWaalsContact O-CB 3.24Å; K67-M71 WeakPolarHBondContact O-CB 3.33Å; K67-M71 PolarHBondContact O-N 3.31Å; E68-M71 PolarHBondContact O-N 3.28Å; K69-M71 VanDerWaalsContact C-N 3.28Å; K69-M71 PolarHBondContact O-N 2.89Å; M71-A73 PolarHBondContact O-N 2.92Å; M71-D101 HydrophobicContact CE-CB 4.06Å; M71-Y102 HydrophobicContact CB-CD1 4.12Å; M71-Y102 HydrophobicContact CB-CE1 4.19Å; M71-Y102 HydrophobicContact CE-CD1 3.94Å; M71-Y102 HydrophobicContact CE-CE1 3.74Å; M71-Y102 HydrophobicContact CE-CE2 4.43Å; M71-Y102 HydrophobicContact CE-CG 4.37Å; M71-K106 PolarHBondContact O-NZ 3.42Å
72A97.1Very high98.2Very high54 Ų5430.7 Ų30.745%0.44616%0.156SC..Hα-helixtrans-77.9-13.2-17700000115.2E68 K69E68-A72 VanDerWaalsContact O-CB 3.32Å; E68-A72 WeakPolarHBondContact O-CB 3.46Å; E68-A72 PolarHBondContact O-N 2.8Å; K69-A72 PolarHBondContact O-N 2.88Å
73A98Very high98.1Very high4 Ų434.4 Ų34.43%0.03317%0.17CC..  trans-73.5138.2-178.400000112.1K2 L4 K69 M71 F75 K106K2-A73 CarbonylContact O-C 3.44Å; K2-A73 WeakPolarHBondContact O-CA 3.25Å; L4-A73 HydrophobicContact CB-CB 3.81Å; K69-A73 WeakPolarHBondContact O-CB 3.26Å; K69-A73 PolarHBondContact O-N 3.48Å; M71-A73 PolarHBondContact O-N 2.92Å; A73-F75 WeakPolarHBondContact CB-O 3.46Å; A73-K106 VanDerWaalsContact O-CD 3.31Å; A73-K106 WeakPolarHBondContact O-CD 3.37Å; A73-K106 WeakPolarHBondContact O-CE 3.49Å; A73-K106 PolarHBondContact O-NZ 3.35Å
74D96.4Very high98Very high52 Ų5242.8 Ų42.828%0.27821%0.208SC..SBendtrans-80-28173.2-64.2-57000112M1 K2 P107 V179M1-D74 VanDerWaalsContact C-OD2 3.28Å; M1-D74 WeakPolarHBondContact CA-OD2 3.1Å; M1-D74 HydrophobicContact CG-CB 3.73Å; M1-D74 WeakPolarHBondContact CG-OD2 3.3Å; K2-D74 PolarHBondContact N-OD2 3Å; K2-D74 PolarHBondContact O-N 3.27Å; D74-P107 WeakPolarHBondContact O-CD 3.44Å; D74-V179 HydrophobicContact CB-CG1 3.98Å
75F97.8Very high97.9Very high0 Ų038.9 Ų38.90%020%0.2CC..EExtended strand (participates in β ladder)trans-145.7156.8173.965.7-87.4000110.4M1 G3 L4 F27 I32 A34 A73 I77 P107 I175 V179M1-F75 HydrophobicContact CG-CD1 4.15Å; M1-F75 HydrophobicContact CG-CE1 4.03Å; M1-F75 HydrophobicContact SD-CD1 3.95Å; M1-F75 HydrophobicContact SD-CE1 3.83Å; G3-F75 VanDerWaalsContact CA-CE1 3.46Å; L4-F75 PolarHBondContact N-O 2.92Å; L4-F75 VanDerWaalsContact N-O 3.13Å; F27-F75 HydrophobicContact CD1-CE2 4.35Å; F27-F75 AromaticContact CD1-CZ 3.74Å; F27-F75 HydrophobicContact CD1-CZ 3.74Å; F27-F75 HydrophobicContact CD2-CZ 4.48Å; F27-F75 HydrophobicContact CE1-CE1 4.2Å; F27-F75 AromaticContact CE1-CE2 3.65Å; F27-F75 HydrophobicContact CE1-CE2 3.65Å; F27-F75 AromaticContact CE1-CZ 3.39Å; F27-F75 HydrophobicContact CE1-CZ 3.39Å; F27-F75 AromaticContact CE2-CE2 3.92Å; F27-F75 HydrophobicContact CE2-CE2 3.92Å; F27-F75 HydrophobicContact CE2-CZ 4.2Å; F27-F75 HydrophobicContact CG-CZ 4.29Å; F27-F75 HydrophobicContact CZ-CD2 4.32Å; F27-F75 AromaticContact CZ-CE2 3.4Å; F27-F75 HydrophobicContact CZ-CE2 3.4Å; F27-F75 VanDerWaalsContact CZ-CE2 3.4Å; F27-F75 AromaticContact CZ-CZ 3.66Å; F27-F75 HydrophobicContact CZ-CZ 3.66Å; I32-F75 HydrophobicContact CG2-CE1 3.73Å; I32-F75 HydrophobicContact CG2-CZ 3.91Å; A34-F75 HydrophobicContact CB-CZ 4.24Å; A73-F75 WeakPolarHBondContact CB-O 3.46Å; F75-I77 HydrophobicContact CD2-CG1 4.41Å; F75-I77 HydrophobicContact CE2-CD1 4.19Å; F75-I77 HydrophobicContact CE2-CG1 4.49Å; F75-P107 WeakPolarHBondContact CA-O 3.28Å; F75-P107 HydrophobicContact CB-CB 4.26Å; F75-P107 WeakPolarHBondContact CB-O 3.3Å; F75-I175 HydrophobicContact CB-CG2 3.92Å; F75-I175 HydrophobicContact CD1-CG2 4.13Å; F75-I175 HydrophobicContact CD2-CG2 3.53Å; F75-I175 HydrophobicContact CE2-CG2 3.99Å; F75-I175 HydrophobicContact CG-CG2 3.59Å; F75-I175 HydrophobicContact CZ-CG2 4.45Å; F75-V179 HydrophobicContact CB-CG2 3.82Å; F75-V179 HydrophobicContact CD1-CG2 3.89Å; F75-V179 HydrophobicContact CG-CG2 4.22Å
76L98.8Very high97.9Very high0 Ų039 Ų390%020%0.202CC..EExtended strand (participates in β ladder)trans-119.5154.1174.9-61.397.3000110.5L4 I6 A70 F103 K106 P107 V108 G109L4-L76 HydrophobicContact CD2-CD2 4.32Å; L4-L76 CarbonylContact O-C 3.5Å; L4-L76 VanDerWaalsContact O-CA 3.25Å; L4-L76 WeakPolarHBondContact O-CA 3.48Å; I6-L76 HydrophobicContact CD1-CD2 4.33Å; A70-L76 HydrophobicContact CB-CD2 4.29Å; L76-F103 HydrophobicContact CB-CE1 4.43Å; L76-F103 HydrophobicContact CD1-CD1 4.12Å; L76-F103 HydrophobicContact CD1-CE1 4.32Å; L76-F103 HydrophobicContact CD2-CD1 4.38Å; L76-F103 HydrophobicContact CD2-CE1 3.83Å; L76-F103 HydrophobicContact CD2-CZ 3.92Å; L76-F103 HydrophobicContact CG-CE1 4.43Å; L76-K106 HydrophobicContact CD1-CB 4.1Å; L76-K106 HydrophobicContact CD1-CD 3.79Å; L76-P107 PolarHBondContact N-O 3.12Å; L76-V108 HydrophobicContact CB-CG1 4.37Å; L76-V108 HydrophobicContact CB-CG2 4.48Å; L76-V108 CarbonylContact O-C 3.3Å; L76-V108 VanDerWaalsContact O-CA 3.23Å; L76-V108 WeakPolarHBondContact O-CA 3.24Å; L76-G109 PolarHBondContact O-N 2.86Å
77I98.9Very high97.9Very high0 Ų041.2 Ų41.20%021%0.211CC..EExtended strand (participates in β ladder)trans-126.1128164.5-64.7166.9000107.5L4 I5 I6 L23 F27 F75 G109 I111 F171 I175L4-I77 PolarHBondContact O-N 2.82Å; I5-I77 CarbonylContact C-O 3.56Å; I5-I77 WeakPolarHBondContact CA-O 3.46Å; I5-I77 HydrophobicContact CB-CB 4.28Å; I5-I77 HydrophobicContact CD1-CD1 3.98Å; I5-I77 HydrophobicContact CG1-CB 4.07Å; I5-I77 HydrophobicContact CG1-CD1 4Å; I5-I77 HydrophobicContact CG1-CG1 4.47Å; I5-I77 HydrophobicContact CG2-CB 3.94Å; I5-I77 HydrophobicContact CG2-CG2 3.92Å; I6-I77 PolarHBondContact N-O 2.8Å; L23-I77 HydrophobicContact CD1-CD1 4.44Å; F27-I77 HydrophobicContact CE2-CD1 3.47Å; F27-I77 VanDerWaalsContact CE2-CD1 3.47Å; F27-I77 HydrophobicContact CZ-CD1 3.8Å; F75-I77 HydrophobicContact CD2-CG1 4.41Å; F75-I77 HydrophobicContact CE2-CD1 4.19Å; F75-I77 HydrophobicContact CE2-CG1 4.49Å; I77-G109 CarbonylContact C-O 3.6Å; I77-G109 VanDerWaalsContact CA-O 3.29Å; I77-G109 WeakPolarHBondContact CA-O 3.33Å; I77-I111 HydrophobicContact CG2-CD1 3.95Å; I77-I111 HydrophobicContact CG2-CG1 4.02Å; I77-I111 HydrophobicContact CG2-CG2 4.14Å; I77-F171 HydrophobicContact CD1-CE1 3.8Å; I77-F171 HydrophobicContact CD1-CZ 4.47Å; I77-F171 HydrophobicContact CG1-CE1 4.13Å; I77-F171 HydrophobicContact CG1-CZ 4.32Å; I77-F171 HydrophobicContact CG2-CE1 4.49Å; I77-F171 HydrophobicContact CG2-CZ 4.31Å; I77-I175 HydrophobicContact CD1-CD1 3.96Å; I77-I175 HydrophobicContact CG1-CD1 3.92Å
78L98.9Very high97.9Very high0 Ų037.8 Ų37.80%020%0.196CC..EExtended strand (participates in β ladder)trans-103.5115.6175.5-54.5-178.1000108.6I6 L95 F103 V108 G109 L110 I111 L126 V130I6-L78 HydrophobicContact CB-CD2 4.23Å; I6-L78 HydrophobicContact CD1-CD2 4.04Å; I6-L78 HydrophobicContact CG1-CD2 4.48Å; L78-L95 HydrophobicContact CD1-CD1 4.27Å; L78-L95 HydrophobicContact CD1-CD2 4.22Å; L78-L95 HydrophobicContact CD2-CD2 4.03Å; L78-F103 HydrophobicContact CD1-CE1 4.4Å; L78-F103 HydrophobicContact CD2-CE1 4.33Å; L78-F103 HydrophobicContact CD2-CZ 4.45Å; L78-V108 HydrophobicContact CD1-CG1 4.07Å; L78-V108 HydrophobicContact CG-CG1 3.87Å; L78-G109 PolarHBondContact N-O 2.8Å; L78-L110 HydrophobicContact CB-CD2 4.07Å; L78-L110 HydrophobicContact CD1-CD2 4.26Å; L78-L110 HydrophobicContact CG-CD2 4.44Å; L78-I111 PolarHBondContact O-N 3.44Å; L78-L126 HydrophobicContact CB-CD1 4.18Å; L78-L126 HydrophobicContact CD1-CD2 4.4Å; L78-V130 HydrophobicContact CD1-CG2 3.82Å
79G98.8Very high97.9Very high0 Ų035.5 Ų35.50%020%0.2CC..EExtended strand (participates in β ladder)trans-107.9130.6178.100000112.3I6 G8 I111I6-G79 PolarHBondContact O-N 3.04Å; G8-G79 WeakPolarHBondContact CA-O 3.34Å; G8-G79 PolarHBondContact N-O 3.13Å; G79-I111 VanDerWaalsContact CA-CG1 3.42Å; G79-I111 VanDerWaalsContact CA-O 3.3Å; G79-I111 WeakPolarHBondContact CA-O 3.32Å
80T98.8Very high97.9Very high0 Ų035.8 Ų35.80%020%0.204CC..EExtended strand (participates in β ladder)trans-138.5144.8179.4-172.70000113.1Y87 S88 I111 G112 N113 P122 L123 L126T80-Y87 VanDerWaalsContact OG1-CA 3.25Å; T80-Y87 WeakPolarHBondContact OG1-CA 3.38Å; T80-S88 PolarHBondContact OG1-N 3.33Å; T80-I111 PolarHBondContact N-O 3.18Å; T80-G112 CarbonylContact O-C 3.53Å; T80-G112 WeakPolarHBondContact O-CA 3.46Å; T80-N113 PolarHBondContact O-N 2.77Å; T80-P122 HydrophobicContact CG2-CB 3.89Å; T80-L123 HydrophobicContact CG2-CD2 4.28Å; T80-L126 HydrophobicContact CG2-CD1 3.76Å
81P98.5Very high97.9Very high13 Ų1335.8 Ų35.88%0.08420%0.204CC..EExtended strand (participates in β ladder)trans-68.1161.9156.732.8-35.9000110.3G8 Y83 N113G8-P81 VanDerWaalsContact O-CD 3.28Å; G8-P81 WeakPolarHBondContact O-CD 3.48Å; P81-Y83 HydrophobicContact CB-CD1 4.07Å; P81-Y83 HydrophobicContact CB-CE1 3.66Å; P81-Y83 HydrophobicContact CG-CD1 4.03Å; P81-Y83 HydrophobicContact CG-CD2 4.32Å; P81-Y83 HydrophobicContact CG-CE1 3.57Å; P81-Y83 HydrophobicContact CG-CE2 3.88Å; P81-Y83 HydrophobicContact CG-CG 4.38Å; P81-Y83 VanDerWaalsContact CG-CZ 3.47Å; P81-N113 CarbonylContact C-O 3.55Å; P81-N113 VanDerWaalsContact CA-O 3.24Å; P81-N113 WeakPolarHBondContact CA-O 3.49Å
82N98.1Very high97.9Very high33 Ų3334.4 Ų34.418%0.17620%0.195CC..  trans-84.7104.9168.2176.97.7000110.2G85 N113 S114 I117 S119 P122N82-G85 VanDerWaalsContact OD1-CA 3.24Å; N82-G85 WeakPolarHBondContact OD1-CA 3.37Å; N82-G85 PolarHBondContact OD1-N 3.05Å; N82-N113 PolarHBondContact N-O 2.87Å; N82-S114 WeakPolarHBondContact CB-OG 3.46Å; N82-S114 PolarHBondContact ND2-OG 2.97Å; N82-I117 PolarHBondContact ND2-O 3.2Å; N82-S119 WeakPolarHBondContact ND2-CB 3.44Å; N82-P122 HydrophobicContact CB-CG 3.9Å
83Y96.6Very high98Very high96 Ų9633.1 Ų33.138%0.37618%0.18SC..BIsolated β-bridgetrans-109.6111.8173.3-69.7-11000109.9P81 G85 S86P81-Y83 HydrophobicContact CB-CD1 4.07Å; P81-Y83 HydrophobicContact CB-CE1 3.66Å; P81-Y83 HydrophobicContact CG-CD1 4.03Å; P81-Y83 HydrophobicContact CG-CD2 4.32Å; P81-Y83 HydrophobicContact CG-CE1 3.57Å; P81-Y83 HydrophobicContact CG-CE2 3.88Å; P81-Y83 HydrophobicContact CG-CG 4.38Å; P81-Y83 VanDerWaalsContact CG-CZ 3.47Å; Y83-G85 PolarHBondContact O-N 2.71Å; Y83-S86 PolarHBondContact N-O 2.99Å; Y83-S86 PolarHBondContact O-N 3Å
84H94.5Very high98Very high202 Ų20232.9 Ų32.994%0.93518%0.179SC*.THydrogen-bonded Turntrans51.937.7179.1-51.4-60.7000114.1S86H84-S86 VanDerWaalsContact C-N 3.34Å
85G96Very high98.1Very high29 Ų2930.6 Ų30.630%0.29917%0.167SC..THydrogen-bonded Turntrans81.89.3-179.300000114.4N82 Y83N82-G85 VanDerWaalsContact OD1-CA 3.24Å; N82-G85 WeakPolarHBondContact OD1-CA 3.37Å; N82-G85 PolarHBondContact OD1-N 3.05Å; Y83-G85 PolarHBondContact O-N 2.71Å
86S98Very high98.1Very high27 Ų2734 Ų3419%0.18918%0.184CC..BIsolated β-bridgetrans-134.8174.3-179.1-168.30000111.9Y83 H84 H125Y83-S86 PolarHBondContact N-O 2.99Å; Y83-S86 PolarHBondContact O-N 3Å; H84-S86 VanDerWaalsContact C-N 3.34Å; S86-H125 WeakPolarHBondContact CB-ND1 3.42Å; S86-H125 PolarHBondContact OG-ND1 2.7Å
87Y98.5Very high98Very high47 Ų4735.4 Ų35.418%0.18419%0.191CC..  trans-65.7163.1167.357.2-108.4000111.4T80 K92 H125 L126 I129T80-Y87 VanDerWaalsContact OG1-CA 3.25Å; T80-Y87 WeakPolarHBondContact OG1-CA 3.38Å; Y87-K92 HydrophobicContact CD2-CB 4.07Å; Y87-K92 HydrophobicContact CE2-CB 3.58Å; Y87-K92 HydrophobicContact CE2-CD 3.89Å; Y87-K92 HydrophobicContact CE2-CG 3.85Å; Y87-H125 HydrophobicContact CD1-CB 3.59Å; Y87-H125 HydrophobicContact CE1-CB 3.54Å; Y87-L126 HydrophobicContact CD1-CD2 3.61Å; Y87-L126 HydrophobicContact CD1-CG 3.78Å; Y87-L126 HydrophobicContact CE1-CD2 4.31Å; Y87-L126 HydrophobicContact CG-CD2 3.79Å; Y87-L126 HydrophobicContact CG-CG 4.15Å; Y87-I129 HydrophobicContact CD1-CD1 4.27Å; Y87-I129 HydrophobicContact CE1-CD1 3.41Å; Y87-I129 VanDerWaalsContact CE1-CD1 3.41Å; Y87-I129 HydrophobicContact CE1-CG1 4.43Å; Y87-I129 HydrophobicContact CE2-CD1 4.33Å; Y87-I129 VanDerWaalsContact CZ-CD1 3.49Å; Y87-I129 WeakPolarHBondContact OH-CD1 3.28Å
88S98.5Very high98Very high0 Ų035.7 Ų35.70%019%0.193CC..  trans-73148.4-178.169.70000113.7G8 T80 I90 L91 K92G8-S88 WeakPolarHBondContact O-CB 3.25Å; G8-S88 PolarHBondContact O-OG 3.2Å; T80-S88 PolarHBondContact OG1-N 3.33Å; S88-I90 VanDerWaalsContact C-N 3.27Å; S88-I90 PolarHBondContact O-N 3.22Å; S88-I90 WeakPolarHBondContact OG-CG2 3.5Å; S88-L91 PolarHBondContact O-N 3.49Å; S88-L91 WeakPolarHBondContact OG-CB 2.99Å; S88-L91 PolarHBondContact OG-N 3.28Å; S88-K92 PolarHBondContact O-N 2.88Å; S88-K92 VanDerWaalsContact O-N 3.12Å
89G98.3Very high97.9Very high56 Ų5639.4 Ų39.458%0.57721%0.212SC*.Hα-helixtrans-61.9-33.4174.500000113.2K92 N93G89-K92 PolarHBondContact O-N 2.8Å; G89-N93 WeakPolarHBondContact O-CB 3.3Å; G89-N93 PolarHBondContact O-N 3.1Å
90I98.2Very high97.8Very high49 Ų4944 Ų4425%0.25124%0.235SC..Hα-helixtrans-65.3-39.8176.9-168.3174.7000111.7G8 L39 S88 N93 A94G8-I90 WeakPolarHBondContact O-CG2 3.37Å; L39-I90 HydrophobicContact CB-CD1 3.63Å; L39-I90 HydrophobicContact CB-CG1 3.85Å; L39-I90 HydrophobicContact CD1-CG1 4.35Å; L39-I90 WeakPolarHBondContact O-CD1 3.24Å; S88-I90 VanDerWaalsContact C-N 3.27Å; S88-I90 PolarHBondContact O-N 3.22Å; S88-I90 WeakPolarHBondContact OG-CG2 3.5Å; I90-N93 PolarHBondContact O-N 2.86Å; I90-A94 PolarHBondContact O-N 3.16Å; I90-A94 VanDerWaalsContact O-N 3.09Å
91L98.8Very high97.7Very high0 Ų048.3 Ų48.30%026%0.258CS..Hα-helixtrans-65.8-44.9174.8-177.356.8000111.1I6 L39 S88 N93 A94 L95 L126I6-L91 HydrophobicContact CB-CD1 4.46Å; I6-L91 HydrophobicContact CG2-CD1 3.76Å; L39-L91 HydrophobicContact CD1-CD1 4.21Å; S88-L91 PolarHBondContact O-N 3.49Å; S88-L91 WeakPolarHBondContact OG-CB 2.99Å; S88-L91 PolarHBondContact OG-N 3.28Å; L91-N93 VanDerWaalsContact C-N 3.3Å; L91-N93 PolarHBondContact O-N 3.14Å; L91-A94 WeakPolarHBondContact O-CB 3.41Å; L91-A94 PolarHBondContact O-N 3.23Å; L91-L95 HydrophobicContact CD1-CD1 4.35Å; L91-L95 HydrophobicContact CD1-CG 4.33Å; L91-L95 HydrophobicContact CG-CD1 4.03Å; L91-L95 HydrophobicContact CG-CG 4.43Å; L91-L95 WeakPolarHBondContact O-CG 3.29Å; L91-L95 PolarHBondContact O-N 3.31Å; L91-L126 HydrophobicContact CD2-CD1 4.04Å; L91-L126 HydrophobicContact CD2-CD2 3.82Å
92K98.6Very high97.7Very high61 Ų6149.2 Ų49.227%0.26526%0.26SS..Hα-helixtrans-59.5-44.1177.8-174.552.7170.168.80112Y87 S88 G89 A94 L95 D96 I129Y87-K92 HydrophobicContact CD2-CB 4.07Å; Y87-K92 HydrophobicContact CE2-CB 3.58Å; Y87-K92 HydrophobicContact CE2-CD 3.89Å; Y87-K92 HydrophobicContact CE2-CG 3.85Å; S88-K92 PolarHBondContact O-N 2.88Å; S88-K92 VanDerWaalsContact O-N 3.12Å; G89-K92 PolarHBondContact O-N 2.8Å; K92-A94 VanDerWaalsContact C-N 3.32Å; K92-A94 PolarHBondContact O-N 3.44Å; K92-L95 PolarHBondContact O-N 3.06Å; K92-D96 IonicContact NZ-OD1 3.82Å; K92-D96 PolarHBondContact NZ-OD1 3.03Å; K92-D96 IonicContact NZ-OD2 2.69Å; K92-D96 PolarHBondContact NZ-OD2 3.27Å; K92-D96 VanDerWaalsContact O-CG 3.25Å; K92-D96 PolarHBondContact O-N 2.7Å; K92-I129 HydrophobicContact CD-CD1 3.91Å
93N98.1Very high97.7Very high26 Ų2647.6 Ų47.614%0.13925%0.252CS..Hα-helixtrans-58.2-45.7176-178.157.1000111.5N45 Q46 L47 G89 I90 L91 L95 D96 H97N45-N93 PolarHBondContact O-ND2 3.25Å; Q46-N93 WeakPolarHBondContact CA-OD1 3.26Å; L47-N93 PolarHBondContact N-OD1 2.96Å; L47-N93 VanDerWaalsContact N-OD1 3.1Å; G89-N93 WeakPolarHBondContact O-CB 3.3Å; G89-N93 PolarHBondContact O-N 3.1Å; I90-N93 PolarHBondContact O-N 2.86Å; L91-N93 VanDerWaalsContact C-N 3.3Å; L91-N93 PolarHBondContact O-N 3.14Å; N93-L95 PolarHBondContact O-N 3.29Å; N93-D96 PolarHBondContact O-N 3.04Å; N93-H97 PolarHBondContact O-CD2 3.07Å
94A98.6Very high97.7Very high0 Ų046.4 Ų46.40%025%0.248CC..Hα-helixtrans-61.1-43.7176.200000112.4L39 L44 L66 I90 L91 K92 D96 H97L39-A94 HydrophobicContact CD1-CB 3.63Å; L39-A94 HydrophobicContact CD2-CB 3.67Å; L39-A94 HydrophobicContact CG-CB 4.33Å; L44-A94 HydrophobicContact CD1-CB 3.69Å; L66-A94 HydrophobicContact CD2-CB 4.2Å; I90-A94 PolarHBondContact O-N 3.16Å; I90-A94 VanDerWaalsContact O-N 3.09Å; L91-A94 WeakPolarHBondContact O-CB 3.41Å; L91-A94 PolarHBondContact O-N 3.23Å; K92-A94 VanDerWaalsContact C-N 3.32Å; K92-A94 PolarHBondContact O-N 3.44Å; A94-D96 VanDerWaalsContact C-N 3.3Å; A94-D96 PolarHBondContact O-N 2.77Å; A94-H97 PolarHBondContact O-N 3.2Å
95L98.7Very high97.8Very high4 Ų438.5 Ų38.52%0.02121%0.212CC..Hα-helixtrans-64.8-32178.5-68.7172.7000112.7L78 L91 K92 N93 H97 L98 F103 L126 I129L78-L95 HydrophobicContact CD1-CD1 4.27Å; L78-L95 HydrophobicContact CD1-CD2 4.22Å; L78-L95 HydrophobicContact CD2-CD2 4.03Å; L91-L95 HydrophobicContact CD1-CD1 4.35Å; L91-L95 HydrophobicContact CD1-CG 4.33Å; L91-L95 HydrophobicContact CG-CD1 4.03Å; L91-L95 HydrophobicContact CG-CG 4.43Å; L91-L95 WeakPolarHBondContact O-CG 3.29Å; L91-L95 PolarHBondContact O-N 3.31Å; K92-L95 PolarHBondContact O-N 3.06Å; N93-L95 PolarHBondContact O-N 3.29Å; L95-H97 PolarHBondContact O-N 2.96Å; L95-L98 PolarHBondContact O-N 3.05Å; L95-F103 HydrophobicContact CD2-CE1 4.46Å; L95-F103 HydrophobicContact CD2-CE2 4.25Å; L95-F103 HydrophobicContact CD2-CZ 3.6Å; L95-L126 HydrophobicContact CD1-CD2 4.12Å; L95-I129 HydrophobicContact CD1-CD1 4.37Å; L95-I129 HydrophobicContact CD1-CG2 4.15Å
96D98.1Very high97.8Very high70 Ų7037.9 Ų37.937%0.37420%0.201SC..Hα-helixtrans-67.6-20.2178.7-73.4-23.5000113.1L47 K92 N93 A94 L98L47-D96 HydrophobicContact CB-CB 4.37Å; L47-D96 HydrophobicContact CD2-CB 3.77Å; L47-D96 WeakPolarHBondContact CD2-O 3.37Å; K92-D96 IonicContact NZ-OD1 3.82Å; K92-D96 PolarHBondContact NZ-OD1 3.03Å; K92-D96 IonicContact NZ-OD2 2.69Å; K92-D96 PolarHBondContact NZ-OD2 3.27Å; K92-D96 VanDerWaalsContact O-CG 3.25Å; K92-D96 PolarHBondContact O-N 2.7Å; N93-D96 PolarHBondContact O-N 3.04Å; A94-D96 VanDerWaalsContact C-N 3.3Å; A94-D96 PolarHBondContact O-N 2.77Å; D96-L98 VanDerWaalsContact C-N 3.29Å
97H97.5Very high97.8Very high30 Ų3036.6 Ų36.614%0.13919%0.193CC..THydrogen-bonded Turntrans-80.1-9171.1-71.6-83.2000113.9N45 L47 M63 K67 N93 A94 L95N45-H97 PolarHBondContact O-NE2 2.89Å; N45-H97 VanDerWaalsContact O-NE2 3.1Å; L47-H97 PolarHBondContact N-NE2 2.73Å; M63-H97 HydrophobicContact CE-CB 4.02Å; M63-H97 WeakPolarHBondContact CE-CD2 3.48Å; M63-H97 VanDerWaalsContact CE-CE1 3.45Å; M63-H97 WeakPolarHBondContact CE-CE1 3.38Å; M63-H97 WeakPolarHBondContact CE-ND1 3.36Å; M63-H97 WeakPolarHBondContact CE-NE2 3.32Å; M63-H97 HydrophobicContact SD-CB 3.68Å; K67-H97 VanDerWaalsContact CE-O 3.28Å; K67-H97 WeakPolarHBondContact CE-O 3.48Å; N93-H97 PolarHBondContact O-CD2 3.07Å; A94-H97 PolarHBondContact O-N 3.2Å; L95-H97 PolarHBondContact O-N 2.96Å
98L98.2Very high97.8Very high7 Ų734.4 Ų34.44%0.03718%0.184CC..  trans-110.2125.7-176.8-55.1179.7000110I6 L66 K67 A70 L95 D96 Y102 F103I6-L98 HydrophobicContact CD1-CD1 4.34Å; L66-L98 HydrophobicContact CG-CD2 4.4Å; K67-L98 HydrophobicContact CG-CD2 3.94Å; A70-L98 HydrophobicContact CB-CD1 4.18Å; A70-L98 HydrophobicContact CB-CD2 4.35Å; L95-L98 PolarHBondContact O-N 3.05Å; D96-L98 VanDerWaalsContact C-N 3.29Å; L98-Y102 HydrophobicContact CB-CD2 3.96Å; L98-Y102 HydrophobicContact CB-CG 4.15Å; L98-Y102 HydrophobicContact CD2-CD1 3.9Å; L98-Y102 HydrophobicContact CD2-CD2 4.16Å; L98-Y102 HydrophobicContact CD2-CE1 4.04Å; L98-Y102 HydrophobicContact CD2-CE2 4.29Å; L98-Y102 HydrophobicContact CD2-CG 3.96Å; L98-F103 HydrophobicContact CB-CE2 3.9Å; L98-F103 HydrophobicContact CD1-CE2 3.76Å; L98-F103 HydrophobicContact CD1-CZ 4.16Å; L98-F103 HydrophobicContact CG-CE2 4.49Å
99N96.9Very high97.8Very high77 Ų7734.4 Ų34.441%0.41218%0.184SC..  trans-89.4-172174.472.816000111.5D101 Y102N99-D101 VanDerWaalsContact C-N 3.28Å; N99-D101 PolarHBondContact ND2-OD2 3.28Å; N99-D101 PolarHBondContact O-N 2.94Å; N99-D101 VanDerWaalsContact OD1-CB 3.3Å; N99-D101 WeakPolarHBondContact OD1-CB 3.46Å; N99-D101 PolarHBondContact OD1-N 3.26Å; N99-D101 PolarHBondContact OD1-OD2 3.41Å; N99-Y102 HydrophobicContact CB-CE2 4.49Å; N99-Y102 VanDerWaalsContact N-CD2 3.26Å; N99-Y102 WeakPolarHBondContact O-CD2 3.19Å; N99-Y102 PolarHBondContact O-N 2.6Å; N99-Y102 WeakPolarHBondContact OD1-CD2 3.25Å; N99-Y102 VanDerWaalsContact OD1-CE2 3.25Å; N99-Y102 WeakPolarHBondContact OD1-CE2 3.44Å
100M97.3Very high97.8Very high96 Ų9631.7 Ų31.747%0.47316%0.156SC..G310 helixtrans-63-29-179.469.2-174.374.500114Y102 F103 K104 L134M100-Y102 PolarHBondContact O-N 3.3Å; M100-Y102 VanDerWaalsContact O-N 3.14Å; M100-F103 PolarHBondContact O-N 2.92Å; M100-K104 VanDerWaalsContact O-CB 3.29Å; M100-K104 WeakPolarHBondContact O-CB 3.47Å; M100-K104 PolarHBondContact O-N 2.94Å; M100-L134 HydrophobicContact CB-CD1 4.37Å; M100-L134 HydrophobicContact CB-CG 4.49Å; M100-L134 HydrophobicContact SD-CD1 3.95Å
101D96.9Very high97.9Very high92 Ų9229.4 Ų29.449%0.49214%0.144SC..G310 helixtrans-63-26.4-175.6-55.6-33.8000111.9M71 N99 F103M71-D101 HydrophobicContact CE-CB 4.06Å; N99-D101 VanDerWaalsContact C-N 3.28Å; N99-D101 PolarHBondContact ND2-OD2 3.28Å; N99-D101 PolarHBondContact O-N 2.94Å; N99-D101 VanDerWaalsContact OD1-CB 3.3Å; N99-D101 WeakPolarHBondContact OD1-CB 3.46Å; N99-D101 PolarHBondContact OD1-N 3.26Å; N99-D101 PolarHBondContact OD1-OD2 3.41Å; D101-F103 VanDerWaalsContact C-N 3.32Å; D101-F103 PolarHBondContact O-N 3.47Å
102Y97.9Very high97.9Very high31 Ų3129.7 Ų29.712%0.12215%0.148CC..G310 helixtrans-74.9-20.3177.4-59.5-88.1000113.3K67 A70 M71 L98 N99 M100 K106K67-Y102 HydrophobicContact CB-CE1 3.86Å; K67-Y102 HydrophobicContact CG-CE1 4.06Å; K67-Y102 VanDerWaalsContact O-CE1 3.3Å; K67-Y102 WeakPolarHBondContact O-CE1 3.32Å; A70-Y102 HydrophobicContact CB-CD1 3.8Å; A70-Y102 HydrophobicContact CB-CG 4.42Å; M71-Y102 HydrophobicContact CB-CD1 4.12Å; M71-Y102 HydrophobicContact CB-CE1 4.19Å; M71-Y102 HydrophobicContact CE-CD1 3.94Å; M71-Y102 HydrophobicContact CE-CE1 3.74Å; M71-Y102 HydrophobicContact CE-CE2 4.43Å; M71-Y102 HydrophobicContact CE-CG 4.37Å; L98-Y102 HydrophobicContact CB-CD2 3.96Å; L98-Y102 HydrophobicContact CB-CG 4.15Å; L98-Y102 HydrophobicContact CD2-CD1 3.9Å; L98-Y102 HydrophobicContact CD2-CD2 4.16Å; L98-Y102 HydrophobicContact CD2-CE1 4.04Å; L98-Y102 HydrophobicContact CD2-CE2 4.29Å; L98-Y102 HydrophobicContact CD2-CG 3.96Å; N99-Y102 HydrophobicContact CB-CE2 4.49Å; N99-Y102 VanDerWaalsContact N-CD2 3.26Å; N99-Y102 WeakPolarHBondContact O-CD2 3.19Å; N99-Y102 PolarHBondContact O-N 2.6Å; N99-Y102 WeakPolarHBondContact OD1-CD2 3.25Å; N99-Y102 VanDerWaalsContact OD1-CE2 3.25Å; N99-Y102 WeakPolarHBondContact OD1-CE2 3.44Å; M100-Y102 PolarHBondContact O-N 3.3Å; M100-Y102 VanDerWaalsContact O-N 3.14Å; Y102-K106 WeakPolarHBondContact O-CD 3.36Å; Y102-K106 PolarHBondContact O-NZ 2.99Å
103F97.9Very high97.9Very high0 Ų027.2 Ų27.20%014%0.137CC..THydrogen-bonded Turntrans-124.3-23.1-170.1-75.6-92.9000114.5L76 L78 L95 L98 M100 D101 M105 K106 V108 L133 G135L76-F103 HydrophobicContact CB-CE1 4.43Å; L76-F103 HydrophobicContact CD1-CD1 4.12Å; L76-F103 HydrophobicContact CD1-CE1 4.32Å; L76-F103 HydrophobicContact CD2-CD1 4.38Å; L76-F103 HydrophobicContact CD2-CE1 3.83Å; L76-F103 HydrophobicContact CD2-CZ 3.92Å; L76-F103 HydrophobicContact CG-CE1 4.43Å; L78-F103 HydrophobicContact CD1-CE1 4.4Å; L78-F103 HydrophobicContact CD2-CE1 4.33Å; L78-F103 HydrophobicContact CD2-CZ 4.45Å; L95-F103 HydrophobicContact CD2-CE1 4.46Å; L95-F103 HydrophobicContact CD2-CE2 4.25Å; L95-F103 HydrophobicContact CD2-CZ 3.6Å; L98-F103 HydrophobicContact CB-CE2 3.9Å; L98-F103 HydrophobicContact CD1-CE2 3.76Å; L98-F103 HydrophobicContact CD1-CZ 4.16Å; L98-F103 HydrophobicContact CG-CE2 4.49Å; M100-F103 PolarHBondContact O-N 2.92Å; D101-F103 VanDerWaalsContact C-N 3.32Å; D101-F103 PolarHBondContact O-N 3.47Å; F103-M105 PolarHBondContact O-N 3.49Å; F103-M105 VanDerWaalsContact O-N 3.15Å; F103-K106 WeakPolarHBondContact O-CB 3.21Å; F103-K106 PolarHBondContact O-N 2.89Å; F103-V108 HydrophobicContact CD1-CG2 3.95Å; F103-V108 HydrophobicContact CE1-CG2 4.44Å; F103-L133 HydrophobicContact CB-CB 3.76Å; F103-L133 WeakPolarHBondContact CB-O 3.37Å; F103-L133 HydrophobicContact CD1-CD1 4.42Å; F103-L133 HydrophobicContact CD2-CB 4.06Å; F103-L133 HydrophobicContact CD2-CD1 3.65Å; F103-L133 HydrophobicContact CD2-CG 4.34Å; F103-L133 HydrophobicContact CE1-CD1 4.44Å; F103-L133 HydrophobicContact CE2-CD1 3.67Å; F103-L133 HydrophobicContact CG-CB 3.89Å; F103-L133 HydrophobicContact CG-CD1 4.05Å; F103-L133 HydrophobicContact CZ-CD1 4.09Å; F103-G135 VanDerWaalsContact O-CA 3.27Å; F103-G135 WeakPolarHBondContact O-CA 3.46Å
104K96.3Very high97.9Very high70 Ų7026 Ų2630%0.30413%0.131SC..THydrogen-bonded Turntrans-51120.6-168.2-176.3-177.8178.5-144.60111.4M100 K106 L134 L187M100-K104 VanDerWaalsContact O-CB 3.29Å; M100-K104 WeakPolarHBondContact O-CB 3.47Å; M100-K104 PolarHBondContact O-N 2.94Å; K104-K106 PolarHBondContact O-N 3.46Å; K104-L134 WeakPolarHBondContact CA-O 2.98Å; K104-L134 HydrophobicContact CB-CB 4.25Å; K104-L134 HydrophobicContact CD-CD1 4.41Å; K104-L134 HydrophobicContact CG-CB 4.07Å; K104-L134 HydrophobicContact CG-CD1 4.21Å; K104-L187 WeakPolarHBondContact CE-O 3.37Å; K104-L187 PolarHBondContact NZ-O 3.48Å
105M96Very high97.7Very high36 Ų3628.7 Ų28.718%0.17716%0.158CC..THydrogen-bonded Turntrans57.713.1179.8-57.1-58.4126.500115.4F103 L134 I136 Y184 L187 K188F103-M105 PolarHBondContact O-N 3.49Å; F103-M105 VanDerWaalsContact O-N 3.15Å; M105-L134 HydrophobicContact CE-CB 4.11Å; M105-L134 WeakPolarHBondContact CE-O 3.34Å; M105-L134 PolarHBondContact N-O 3.46Å; M105-I136 HydrophobicContact CB-CD1 4.5Å; M105-I136 HydrophobicContact SD-CD1 4.34Å; M105-Y184 HydrophobicContact CG-CG 4.43Å; M105-Y184 HydrophobicContact SD-CD1 4.16Å; M105-Y184 HydrophobicContact SD-CD2 4.3Å; M105-Y184 HydrophobicContact SD-CG 3.87Å; M105-L187 HydrophobicContact CG-CB 3.97Å; M105-K188 HydrophobicContact CB-CG 4.01Å
106K96.9Very high97.5Very high16 Ų1630.5 Ų30.57%0.0718%0.178CC..  trans-85.1138.9172.7-61.2-179.7-176.2-171.40109.9A70 M71 A73 L76 Y102 F103 K104 I136A70-K106 PolarHBondContact O-NZ 3.43Å; M71-K106 PolarHBondContact O-NZ 3.42Å; A73-K106 VanDerWaalsContact O-CD 3.31Å; A73-K106 WeakPolarHBondContact O-CD 3.37Å; A73-K106 WeakPolarHBondContact O-CE 3.49Å; A73-K106 PolarHBondContact O-NZ 3.35Å; L76-K106 HydrophobicContact CD1-CB 4.1Å; L76-K106 HydrophobicContact CD1-CD 3.79Å; Y102-K106 WeakPolarHBondContact O-CD 3.36Å; Y102-K106 PolarHBondContact O-NZ 2.99Å; F103-K106 WeakPolarHBondContact O-CB 3.21Å; F103-K106 PolarHBondContact O-N 2.89Å; K104-K106 PolarHBondContact O-N 3.46Å; K106-I136 PolarHBondContact O-N 3.35Å
107P97.5Very high97.3Very high1 Ų134.4 Ų34.41%0.00620%0.198CC..EExtended strand (participates in β ladder)trans-61.5135.8169.2-22.836.3000110.5D74 F75 L76 I136 V138 F178 V179D74-P107 WeakPolarHBondContact O-CD 3.44Å; F75-P107 WeakPolarHBondContact CA-O 3.28Å; F75-P107 HydrophobicContact CB-CB 4.26Å; F75-P107 WeakPolarHBondContact CB-O 3.3Å; L76-P107 PolarHBondContact N-O 3.12Å; P107-I136 CarbonylContact C-O 3.58Å; P107-I136 WeakPolarHBondContact CA-O 3.21Å; P107-V138 HydrophobicContact CB-CG1 4.08Å; P107-F178 HydrophobicContact CB-CB 3.87Å; P107-F178 HydrophobicContact CG-CB 3.63Å; P107-V179 HydrophobicContact CB-CG2 4.45Å; P107-V179 HydrophobicContact CG-CG2 3.82Å
108V98.7Very high97.2Very high0 Ų036.9 Ų36.90%022%0.215CC..EExtended strand (participates in β ladder)trans-126.4114.5178-171.40000110.6L76 L78 F103 L110 V130 I136 A137 V138L76-V108 HydrophobicContact CB-CG1 4.37Å; L76-V108 HydrophobicContact CB-CG2 4.48Å; L76-V108 CarbonylContact O-C 3.3Å; L76-V108 VanDerWaalsContact O-CA 3.23Å; L76-V108 WeakPolarHBondContact O-CA 3.24Å; L78-V108 HydrophobicContact CD1-CG1 4.07Å; L78-V108 HydrophobicContact CG-CG1 3.87Å; F103-V108 HydrophobicContact CD1-CG2 3.95Å; F103-V108 HydrophobicContact CE1-CG2 4.44Å; V108-L110 HydrophobicContact CG1-CD2 4.25Å; V108-V130 HydrophobicContact CB-CG1 3.83Å; V108-V130 HydrophobicContact CB-CG2 4.06Å; V108-V130 HydrophobicContact CG1-CG1 4.39Å; V108-V130 HydrophobicContact CG1-CG2 3.68Å; V108-V130 HydrophobicContact CG2-CG1 3.75Å; V108-V130 HydrophobicContact CG2-CG2 4.35Å; V108-I136 PolarHBondContact N-O 2.69Å; V108-A137 CarbonylContact O-C 3.55Å; V108-A137 WeakPolarHBondContact O-CA 3.4Å; V108-V138 PolarHBondContact O-N 3.22Å
109G98.8Very high97.1Very high0 Ų038.2 Ų38.20%023%0.225CC..EExtended strand (participates in β ladder)trans-78142.7170.100000112.2L76 I77 L78L76-G109 PolarHBondContact O-N 2.86Å; I77-G109 CarbonylContact C-O 3.6Å; I77-G109 VanDerWaalsContact CA-O 3.29Å; I77-G109 WeakPolarHBondContact CA-O 3.33Å; L78-G109 PolarHBondContact N-O 2.8Å
110L98.9Very high97.2Very high0 Ų037.2 Ų37.20%022%0.223CC..EExtended strand (participates in β ladder)trans-120.8120.9178.1-59.2-179.7000109.8L78 V108 L123 L126 R127 V130 A137 Q141 I142L78-L110 HydrophobicContact CB-CD2 4.07Å; L78-L110 HydrophobicContact CD1-CD2 4.26Å; L78-L110 HydrophobicContact CG-CD2 4.44Å; V108-L110 HydrophobicContact CG1-CD2 4.25Å; L110-L123 HydrophobicContact CB-CB 4.29Å; L110-L123 HydrophobicContact CB-CD2 4.23Å; L110-L123 HydrophobicContact CD1-CB 4.5Å; L110-L123 WeakPolarHBondContact CD1-O 3.38Å; L110-L126 HydrophobicContact CD1-CB 4.34Å; L110-L126 HydrophobicContact CD2-CB 3.81Å; L110-L126 HydrophobicContact CD2-CD1 4.3Å; L110-R127 HydrophobicContact CD1-CB 3.9Å; L110-V130 HydrophobicContact CD2-CG2 4.18Å; L110-A137 HydrophobicContact CD1-CB 4.28Å; L110-Q141 HydrophobicContact CB-CB 4.35Å; L110-Q141 WeakPolarHBondContact O-CA 3.49Å; L110-Q141 WeakPolarHBondContact O-CB 3.2Å; L110-I142 PolarHBondContact O-N 2.93Å
111I98.9Very high97.2Very high0 Ų036.6 Ų36.60%022%0.22CC..EExtended strand (participates in β ladder)trans-129.5150.7176.870.5179.1000110.9I7 L19 L23 I77 L78 G79 T80 L123 I142 F171I7-I111 HydrophobicContact CD1-CD1 4.43Å; L19-I111 HydrophobicContact CD2-CB 3.84Å; L19-I111 HydrophobicContact CD2-CD1 4.14Å; L19-I111 HydrophobicContact CD2-CG1 4.36Å; L19-I111 HydrophobicContact CD2-CG2 4.34Å; L19-I111 HydrophobicContact CG-CD1 4.12Å; L23-I111 HydrophobicContact CD1-CD1 3.83Å; L23-I111 HydrophobicContact CD1-CG2 3.92Å; I77-I111 HydrophobicContact CG2-CD1 3.95Å; I77-I111 HydrophobicContact CG2-CG1 4.02Å; I77-I111 HydrophobicContact CG2-CG2 4.14Å; L78-I111 PolarHBondContact O-N 3.44Å; G79-I111 VanDerWaalsContact CA-CG1 3.42Å; G79-I111 VanDerWaalsContact CA-O 3.3Å; G79-I111 WeakPolarHBondContact CA-O 3.32Å; T80-I111 PolarHBondContact N-O 3.18Å; I111-L123 VanDerWaalsContact C-CD2 3.48Å; I111-L123 WeakPolarHBondContact O-CD2 3.43Å; I111-I142 CarbonylContact C-O 3.58Å; I111-I142 VanDerWaalsContact CA-O 3.26Å; I111-I142 WeakPolarHBondContact CA-O 3.32Å; I111-I142 HydrophobicContact CB-CB 4.4Å; I111-I142 HydrophobicContact CG2-CB 4.01Å; I111-I142 HydrophobicContact CG2-CD1 4.1Å; I111-I142 HydrophobicContact CG2-CG1 4.13Å; I111-F171 HydrophobicContact CG2-CE1 4.07Å; I111-F171 HydrophobicContact CG2-CE2 4.12Å; I111-F171 HydrophobicContact CG2-CZ 3.62Å
112G98.4Very high97.3Very high7 Ų732.4 Ų32.47%0.07220%0.197CC..EExtended strand (participates in β ladder)trans-160.8164.2172.500000113.7T80 I142 A143 T144T80-G112 CarbonylContact O-C 3.53Å; T80-G112 WeakPolarHBondContact O-CA 3.46Å; G112-I142 PolarHBondContact N-O 3.37Å; G112-A143 CarbonylContact O-C 3.46Å; G112-A143 WeakPolarHBondContact O-CA 3.43Å; G112-T144 PolarHBondContact O-N 3.41Å; G112-T144 PolarHBondContact O-OG1 3.49Å
113N98.7Very high97.3Very high8 Ų831 Ų314%0.04319%0.192CC..EExtended strand (participates in β ladder)trans-132.1134179.9-177.975.3000111H15 T80 P81 N82 T144 H145 D146 F149H15-N113 HydrophobicContact CB-CB 4.1Å; H15-N113 VanDerWaalsContact CB-CG 3.43Å; H15-N113 WeakPolarHBondContact CB-ND2 3.33Å; T80-N113 PolarHBondContact O-N 2.77Å; P81-N113 CarbonylContact C-O 3.55Å; P81-N113 VanDerWaalsContact CA-O 3.24Å; P81-N113 WeakPolarHBondContact CA-O 3.49Å; N82-N113 PolarHBondContact N-O 2.87Å; N113-T144 CarbonylContact C-O 3.52Å; N113-T144 WeakPolarHBondContact CA-O 3.32Å; N113-T144 WeakPolarHBondContact CB-OG1 3.35Å; N113-T144 PolarHBondContact OD1-OG1 3.33Å; N113-H145 VanDerWaalsContact OD1-C 3.24Å; N113-H145 PolarHBondContact OD1-O 3.23Å; N113-D146 PolarHBondContact ND2-OD1 2.87Å; N113-F149 VanDerWaalsContact OD1-CE2 3.3Å; N113-F149 WeakPolarHBondContact OD1-CE2 3.19Å
114S98.5Very high97.3Very high1 Ų133 Ų331%0.00721%0.206CC..EExtended strand (participates in β ladder)trans-102.6128.5173.4-59.40000110.6N82 G116 I117 S119 T144 H145 D146N82-S114 WeakPolarHBondContact CB-OG 3.46Å; N82-S114 PolarHBondContact ND2-OG 2.97Å; S114-G116 VanDerWaalsContact C-N 3.31Å; S114-I117 WeakPolarHBondContact CB-O 2.93Å; S114-I117 PolarHBondContact OG-O 3.26Å; S114-S119 PolarHBondContact OG-N 3.26Å; S114-T144 PolarHBondContact N-O 3.5Å; S114-H145 VanDerWaalsContact O-CA 3.28Å; S114-H145 WeakPolarHBondContact O-CA 3.25Å; S114-H145 PolarHBondContact O-CD2 3.38Å; S114-D146 PolarHBondContact O-N 2.97Å; S114-D146 VanDerWaalsContact O-N 3.13Å
115G95.2Very high97.4Very high56 Ų5633 Ų3358%0.57721%0.207SC*.SBendtrans-89.65.6169.400000114.3D146G115-D146 WeakPolarHBondContact CA-OD1 3.44Å; G115-D146 WeakPolarHBondContact CA-OD2 3.24Å
116G92.9Very high97.6Very high43 Ų4331.2 Ų31.244%0.44320%0.198SC..SBendtrans-145.7-129-179.400000109.7S114 V118 H145S114-G116 VanDerWaalsContact C-N 3.31Å; G116-V118 PolarHBondContact O-N 2.57Å; G116-H145 PolarHBondContact O-CD2 2.89Å; G116-H145 PolarHBondContact O-NE2 3.1Å
117I94.5Very high97.7Very high152 Ų15234.1 Ų34.178%0.77921%0.209SC*.SBendtrans-56.6120.2175.1-57178.6000109.4N82 S114 S119N82-I117 PolarHBondContact ND2-O 3.2Å; S114-I117 WeakPolarHBondContact CB-O 2.93Å; S114-I117 PolarHBondContact OG-O 3.26Å; I117-S119 PolarHBondContact O-N 3.36Å
118V95.7Very high97.7Very high82 Ų8237.3 Ų37.350%0.49723%0.228SC..  trans-63.2125.7177.3-1700000109.1G116 H145G116-V118 PolarHBondContact O-N 2.57Å; V118-H145 HydrophobicContact CG2-CB 3.61Å
119S96.7Very high97.7Very high35 Ų3538.5 Ų38.525%0.24523%0.234CC..  trans-143.4140179.2-1760000111.3N82 S114 I117 E121N82-S119 WeakPolarHBondContact ND2-CB 3.44Å; S114-S119 PolarHBondContact OG-N 3.26Å; I117-S119 PolarHBondContact O-N 3.36Å; S119-E121 VanDerWaalsContact OG-CB 3.25Å; S119-E121 WeakPolarHBondContact OG-CB 3.22Å; S119-E121 PolarHBondContact OG-N 2.93Å
120S97.5Very high97.7Very high55 Ų5538.5 Ų38.539%0.38523%0.234SC..SBendtrans-95-1.6167.760.30000112.8P122 L123 S124S120-P122 VanDerWaalsContact C-CD 3.46Å; S120-L123 WeakPolarHBondContact O-CA 3.37Å; S120-L123 VanDerWaalsContact O-CB 3.27Å; S120-L123 WeakPolarHBondContact O-CB 3.42Å; S120-L123 PolarHBondContact O-N 2.88Å; S120-S124 PolarHBondContact O-N 2.93Å
121E98.1Very high97.7Very high84 Ų8446.2 Ų46.239%0.39326%0.263SS..Hα-helixtrans-59.5-37.1-178.6-165.356.2-146.500114.5S119 L123 S124 H125S119-E121 VanDerWaalsContact OG-CB 3.25Å; S119-E121 WeakPolarHBondContact OG-CB 3.22Å; S119-E121 PolarHBondContact OG-N 2.93Å; E121-L123 PolarHBondContact O-N 2.9Å; E121-L123 VanDerWaalsContact O-N 3.09Å; E121-S124 WeakPolarHBondContact O-CA 3.34Å; E121-S124 VanDerWaalsContact O-CB 3.31Å; E121-S124 WeakPolarHBondContact O-CB 3.46Å; E121-S124 PolarHBondContact O-N 2.87Å; E121-S124 WeakPolarHBondContact OE1-CB 3.36Å; E121-S124 PolarHBondContact OE2-OG 2.86Å; E121-H125 PolarHBondContact O-N 3.03Å; E121-H125 IonicContact OE1-CD2 3.16Å; E121-H125 PolarHBondContact OE1-CD2 2.82Å; E121-H125 IonicContact OE1-NE2 3.28Å; E121-H125 PolarHBondContact OE1-NE2 3.44Å
122P98.6Very high97.6Very high3 Ų350 Ų502%0.01929%0.29CS..Hα-helixtrans-51.8-35170.1-2936.6000113.1T80 N82 S120 L126T80-P122 HydrophobicContact CG2-CB 3.89Å; N82-P122 HydrophobicContact CB-CG 3.9Å; S120-P122 VanDerWaalsContact C-CD 3.46Å; P122-L126 WeakPolarHBondContact O-CG 3.42Å; P122-L126 PolarHBondContact O-N 3.04Å
123L98.8Very high97.6Very high1 Ų150.9 Ų50.91%0.00529%0.293CS..Hα-helixtrans-77.8-34.3179.6-46.3-176.5000111.5T80 L110 I111 S120 E121 H125 L126 R127 Q141 A143T80-L123 HydrophobicContact CG2-CD2 4.28Å; L110-L123 HydrophobicContact CB-CB 4.29Å; L110-L123 HydrophobicContact CB-CD2 4.23Å; L110-L123 HydrophobicContact CD1-CB 4.5Å; L110-L123 WeakPolarHBondContact CD1-O 3.38Å; I111-L123 VanDerWaalsContact C-CD2 3.48Å; I111-L123 WeakPolarHBondContact O-CD2 3.43Å; S120-L123 WeakPolarHBondContact O-CA 3.37Å; S120-L123 VanDerWaalsContact O-CB 3.27Å; S120-L123 WeakPolarHBondContact O-CB 3.42Å; S120-L123 PolarHBondContact O-N 2.88Å; E121-L123 PolarHBondContact O-N 2.9Å; E121-L123 VanDerWaalsContact O-N 3.09Å; L123-H125 VanDerWaalsContact C-N 3.32Å; L123-H125 PolarHBondContact O-N 2.77Å; L123-L126 HydrophobicContact CD2-CD1 4.34Å; L123-L126 PolarHBondContact O-N 3.3Å; L123-R127 WeakPolarHBondContact O-CB 3.46Å; L123-R127 PolarHBondContact O-N 2.91Å; L123-Q141 HydrophobicContact CD1-CB 3.91Å; L123-Q141 HydrophobicContact CD1-CG 3.89Å; L123-A143 HydrophobicContact CD1-CB 4.04Å
124S98.5Very high97.6Very high43 Ų4353.8 Ų53.830%0.30131%0.308SS..Hα-helixtrans-57.3-46.4169.6-58.60000111.1S120 E121 R127 V128S120-S124 PolarHBondContact O-N 2.93Å; E121-S124 WeakPolarHBondContact O-CA 3.34Å; E121-S124 VanDerWaalsContact O-CB 3.31Å; E121-S124 WeakPolarHBondContact O-CB 3.46Å; E121-S124 PolarHBondContact O-N 2.87Å; E121-S124 WeakPolarHBondContact OE1-CB 3.36Å; E121-S124 PolarHBondContact OE2-OG 2.86Å; S124-R127 WeakPolarHBondContact O-CB 3.4Å; S124-R127 PolarHBondContact O-N 3.49Å; S124-V128 PolarHBondContact O-N 3.33Å
125H98.5Very high97.5Very high69 Ų6954.2 Ų54.232%0.31931%0.313SS..Hα-helixtrans-64.6-43.6176.8-66.6-176.8000112.2S86 Y87 E121 L123 R127 V128 I129S86-H125 WeakPolarHBondContact CB-ND1 3.42Å; S86-H125 PolarHBondContact OG-ND1 2.7Å; Y87-H125 HydrophobicContact CD1-CB 3.59Å; Y87-H125 HydrophobicContact CE1-CB 3.54Å; E121-H125 PolarHBondContact O-N 3.03Å; E121-H125 IonicContact OE1-CD2 3.16Å; E121-H125 PolarHBondContact OE1-CD2 2.82Å; E121-H125 IonicContact OE1-NE2 3.28Å; E121-H125 PolarHBondContact OE1-NE2 3.44Å; L123-H125 VanDerWaalsContact C-N 3.32Å; L123-H125 PolarHBondContact O-N 2.77Å; H125-R127 VanDerWaalsContact C-N 3.3Å; H125-R127 PolarHBondContact O-N 2.77Å; H125-V128 WeakPolarHBondContact O-CB 3.4Å; H125-V128 PolarHBondContact O-N 3.47Å; H125-I129 PolarHBondContact O-N 2.77Å
126L98.8Very high97.6Very high0 Ų053.2 Ų53.20%029%0.293CS..Hα-helixtrans-62.8-36.5175.6-73.5176.5000112.1L78 T80 Y87 L91 L95 L110 P122 L123 V128 I129 V130L78-L126 HydrophobicContact CB-CD1 4.18Å; L78-L126 HydrophobicContact CD1-CD2 4.4Å; T80-L126 HydrophobicContact CG2-CD1 3.76Å; Y87-L126 HydrophobicContact CD1-CD2 3.61Å; Y87-L126 HydrophobicContact CD1-CG 3.78Å; Y87-L126 HydrophobicContact CE1-CD2 4.31Å; Y87-L126 HydrophobicContact CG-CD2 3.79Å; Y87-L126 HydrophobicContact CG-CG 4.15Å; L91-L126 HydrophobicContact CD2-CD1 4.04Å; L91-L126 HydrophobicContact CD2-CD2 3.82Å; L95-L126 HydrophobicContact CD1-CD2 4.12Å; L110-L126 HydrophobicContact CD1-CB 4.34Å; L110-L126 HydrophobicContact CD2-CB 3.81Å; L110-L126 HydrophobicContact CD2-CD1 4.3Å; P122-L126 WeakPolarHBondContact O-CG 3.42Å; P122-L126 PolarHBondContact O-N 3.04Å; L123-L126 HydrophobicContact CD2-CD1 4.34Å; L123-L126 PolarHBondContact O-N 3.3Å; L126-V128 VanDerWaalsContact C-N 3.25Å; L126-V128 PolarHBondContact O-N 2.98Å; L126-I129 HydrophobicContact CD2-CD1 4.35Å; L126-I129 WeakPolarHBondContact O-CB 3.48Å; L126-I129 PolarHBondContact O-N 2.93Å; L126-V130 WeakPolarHBondContact O-CG2 3.34Å; L126-V130 PolarHBondContact O-N 3.34Å
127R98.6Very high97.9Very high76 Ų7652 Ų5229%0.28728%0.28SS..Hα-helixtrans-59.7-37.3176.5-173.8172.6-62.6-81.7-3112L110 L123 S124 H125 R131 A137 V138 Q141L110-R127 HydrophobicContact CD1-CB 3.9Å; L123-R127 WeakPolarHBondContact O-CB 3.46Å; L123-R127 PolarHBondContact O-N 2.91Å; S124-R127 WeakPolarHBondContact O-CB 3.4Å; S124-R127 PolarHBondContact O-N 3.49Å; H125-R127 VanDerWaalsContact C-N 3.3Å; H125-R127 PolarHBondContact O-N 2.77Å; R127-R131 WeakPolarHBondContact O-CB 3.5Å; R127-R131 PolarHBondContact O-N 3.43Å; R127-A137 HydrophobicContact CG-CB 3.91Å; R127-A137 PolarHBondContact NH1-O 2.92Å; R127-V138 PolarHBondContact NH1-O 3.32Å; R127-V138 PolarHBondContact NH2-O 3.16Å; R127-Q141 VanDerWaalsContact NH2-OE1 3.15Å
128V98.6Very high98Very high69 Ų6944.8 Ų44.842%0.41824%0.243SC..Hα-helixtrans-64.5-43173.4173.20000111.1S124 H125 L126 R131 S132S124-V128 PolarHBondContact O-N 3.33Å; H125-V128 WeakPolarHBondContact O-CB 3.4Å; H125-V128 PolarHBondContact O-N 3.47Å; L126-V128 VanDerWaalsContact C-N 3.25Å; L126-V128 PolarHBondContact O-N 2.98Å; V128-R131 PolarHBondContact O-N 3.22Å; V128-S132 PolarHBondContact O-N 3.08Å; V128-S132 PolarHBondContact O-OG 3.06Å; V128-S132 VanDerWaalsContact O-OG 3.08Å
129I98.7Very high98.1Very high24 Ų2445 Ų4512%0.12325%0.245CC..Hα-helixtrans-62.9-48.6176.1-66.6172.8000111Y87 K92 L95 H125 L126 R131 S132 L133Y87-I129 HydrophobicContact CD1-CD1 4.27Å; Y87-I129 HydrophobicContact CE1-CD1 3.41Å; Y87-I129 VanDerWaalsContact CE1-CD1 3.41Å; Y87-I129 HydrophobicContact CE1-CG1 4.43Å; Y87-I129 HydrophobicContact CE2-CD1 4.33Å; Y87-I129 VanDerWaalsContact CZ-CD1 3.49Å; Y87-I129 WeakPolarHBondContact OH-CD1 3.28Å; K92-I129 HydrophobicContact CD-CD1 3.91Å; L95-I129 HydrophobicContact CD1-CD1 4.37Å; L95-I129 HydrophobicContact CD1-CG2 4.15Å; H125-I129 PolarHBondContact O-N 2.77Å; L126-I129 HydrophobicContact CD2-CD1 4.35Å; L126-I129 WeakPolarHBondContact O-CB 3.48Å; L126-I129 PolarHBondContact O-N 2.93Å; I129-R131 VanDerWaalsContact C-N 3.29Å; I129-R131 PolarHBondContact O-N 3.34Å; I129-S132 CarbonylContact O-C 3.59Å; I129-S132 WeakPolarHBondContact O-CA 3.33Å; I129-S132 WeakPolarHBondContact O-CB 3.3Å; I129-S132 PolarHBondContact O-N 3.13Å; I129-L133 HydrophobicContact CG2-CD1 3.74Å; I129-L133 HydrophobicContact CG2-CG 4.28Å; I129-L133 PolarHBondContact O-N 2.76Å
130V98.7Very high98.2Very high0 Ų044.7 Ų44.70%024%0.242CC..Hα-helixtrans-56-45.9179.41690000110.8L78 V108 L110 L126 S132 L133 L134 G135 A137L78-V130 HydrophobicContact CD1-CG2 3.82Å; V108-V130 HydrophobicContact CB-CG1 3.83Å; V108-V130 HydrophobicContact CB-CG2 4.06Å; V108-V130 HydrophobicContact CG1-CG1 4.39Å; V108-V130 HydrophobicContact CG1-CG2 3.68Å; V108-V130 HydrophobicContact CG2-CG1 3.75Å; V108-V130 HydrophobicContact CG2-CG2 4.35Å; L110-V130 HydrophobicContact CD2-CG2 4.18Å; L126-V130 WeakPolarHBondContact O-CG2 3.34Å; L126-V130 PolarHBondContact O-N 3.34Å; V130-S132 VanDerWaalsContact C-N 3.34Å; V130-S132 PolarHBondContact O-N 3.46Å; V130-L133 CarbonylContact O-C 3.6Å; V130-L133 PolarHBondContact O-N 2.99Å; V130-L134 PolarHBondContact O-N 3.16Å; V130-L134 VanDerWaalsContact O-N 3.16Å; V130-G135 VanDerWaalsContact CG1-C 3.47Å; V130-G135 WeakPolarHBondContact CG1-O 3.24Å; V130-G135 PolarHBondContact O-N 3.13Å; V130-A137 HydrophobicContact CB-CB 4.26Å; V130-A137 HydrophobicContact CG1-CB 3.82Å
131R98.1Very high98.2Very high162 Ų16244.1 Ų44.161%0.61123%0.233SC*.Hα-helixtrans-59.3-44175-176.2-167.667.8-144.5-0111.9R127 V128 I129 L133 L134R127-R131 WeakPolarHBondContact O-CB 3.5Å; R127-R131 PolarHBondContact O-N 3.43Å; V128-R131 PolarHBondContact O-N 3.22Å; I129-R131 VanDerWaalsContact C-N 3.29Å; I129-R131 PolarHBondContact O-N 3.34Å; R131-L133 VanDerWaalsContact C-N 3.27Å; R131-L133 PolarHBondContact O-N 3.35Å; R131-L134 WeakPolarHBondContact O-CA 3.35Å; R131-L134 PolarHBondContact O-N 3.18Å
132S98.4Very high98.2Very high80 Ų8040.1 Ų40.156%0.55922%0.215SC*.Hα-helixtrans-65.1-30.6178.4-62.20000112.8V128 I129 V130 L134V128-S132 PolarHBondContact O-N 3.08Å; V128-S132 PolarHBondContact O-OG 3.06Å; V128-S132 VanDerWaalsContact O-OG 3.08Å; I129-S132 CarbonylContact O-C 3.59Å; I129-S132 WeakPolarHBondContact O-CA 3.33Å; I129-S132 WeakPolarHBondContact O-CB 3.3Å; I129-S132 PolarHBondContact O-N 3.13Å; V130-S132 VanDerWaalsContact C-N 3.34Å; V130-S132 PolarHBondContact O-N 3.46Å; S132-L134 PolarHBondContact O-N 2.92Å
133L98.4Very high98.2Very high26 Ų2641 Ų4114%0.13622%0.222CC..THydrogen-bonded Turntrans-858.1172.6-64.1173000112.9F103 I129 V130 R131 G135F103-L133 HydrophobicContact CB-CB 3.76Å; F103-L133 WeakPolarHBondContact CB-O 3.37Å; F103-L133 HydrophobicContact CD1-CD1 4.42Å; F103-L133 HydrophobicContact CD2-CB 4.06Å; F103-L133 HydrophobicContact CD2-CD1 3.65Å; F103-L133 HydrophobicContact CD2-CG 4.34Å; F103-L133 HydrophobicContact CE1-CD1 4.44Å; F103-L133 HydrophobicContact CE2-CD1 3.67Å; F103-L133 HydrophobicContact CG-CB 3.89Å; F103-L133 HydrophobicContact CG-CD1 4.05Å; F103-L133 HydrophobicContact CZ-CD1 4.09Å; I129-L133 HydrophobicContact CG2-CD1 3.74Å; I129-L133 HydrophobicContact CG2-CG 4.28Å; I129-L133 PolarHBondContact O-N 2.76Å; V130-L133 CarbonylContact O-C 3.6Å; V130-L133 PolarHBondContact O-N 2.99Å; R131-L133 VanDerWaalsContact C-N 3.27Å; R131-L133 PolarHBondContact O-N 3.35Å; L133-G135 PolarHBondContact O-N 3.38Å
134L97.1Very high98.2Very high69 Ų6940.9 Ų40.936%0.36122%0.222SC..THydrogen-bonded Turntrans61.918.2-178.4-52.1179.9000114.6M100 K104 M105 V130 R131 S132M100-L134 HydrophobicContact CB-CD1 4.37Å; M100-L134 HydrophobicContact CB-CG 4.49Å; M100-L134 HydrophobicContact SD-CD1 3.95Å; K104-L134 WeakPolarHBondContact CA-O 2.98Å; K104-L134 HydrophobicContact CB-CB 4.25Å; K104-L134 HydrophobicContact CD-CD1 4.41Å; K104-L134 HydrophobicContact CG-CB 4.07Å; K104-L134 HydrophobicContact CG-CD1 4.21Å; M105-L134 HydrophobicContact CE-CB 4.11Å; M105-L134 WeakPolarHBondContact CE-O 3.34Å; M105-L134 PolarHBondContact N-O 3.46Å; V130-L134 PolarHBondContact O-N 3.16Å; V130-L134 VanDerWaalsContact O-N 3.16Å; R131-L134 WeakPolarHBondContact O-CA 3.35Å; R131-L134 PolarHBondContact O-N 3.18Å; S132-L134 PolarHBondContact O-N 2.92Å
135G98Very high98.2Very high10 Ų1041.1 Ų41.110%0.10322%0.218CC..  trans-78.5163171.200000112.5F103 V130 L133F103-G135 VanDerWaalsContact O-CA 3.27Å; F103-G135 WeakPolarHBondContact O-CA 3.46Å; V130-G135 VanDerWaalsContact CG1-C 3.47Å; V130-G135 WeakPolarHBondContact CG1-O 3.24Å; V130-G135 PolarHBondContact O-N 3.13Å; L133-G135 PolarHBondContact O-N 3.38Å
136I97.3Very high98.2Very high34 Ų3440.5 Ų40.517%0.17422%0.217CC..EExtended strand (participates in β ladder)trans-107.792.9-178.1-56.9168.3000108.2M105 K106 P107 V108 V138 F178 Y184M105-I136 HydrophobicContact CB-CD1 4.5Å; M105-I136 HydrophobicContact SD-CD1 4.34Å; K106-I136 PolarHBondContact O-N 3.35Å; P107-I136 CarbonylContact C-O 3.58Å; P107-I136 WeakPolarHBondContact CA-O 3.21Å; V108-I136 PolarHBondContact N-O 2.69Å; I136-V138 PolarHBondContact O-N 2.79Å; I136-V138 VanDerWaalsContact O-N 3.15Å; I136-F178 HydrophobicContact CG2-CD1 4.14Å; I136-F178 HydrophobicContact CG2-CE1 3.74Å; I136-Y184 HydrophobicContact CD1-CD2 3.31Å; I136-Y184 HydrophobicContact CD1-CE2 3.57Å; I136-Y184 HydrophobicContact CD1-CG 4.33Å
137A98.1Very high98.1Very high19 Ų1944.7 Ų44.716%0.15725%0.246CC..EExtended strand (participates in β ladder)trans-64.7115.9177.500000110.3V108 L110 R127 V130V108-A137 CarbonylContact O-C 3.55Å; V108-A137 WeakPolarHBondContact O-CA 3.4Å; L110-A137 HydrophobicContact CD1-CB 4.28Å; R127-A137 HydrophobicContact CG-CB 3.91Å; R127-A137 PolarHBondContact NH1-O 2.92Å; V130-A137 HydrophobicContact CB-CB 4.26Å; V130-A137 HydrophobicContact CG1-CB 3.82Å
138V97.6Very high98.1Very high0 Ų042.1 Ų42.10%024%0.238CC..EExtended strand (participates in β ladder)trans-63.7147.2-178.6-56.70000110.8P107 V108 R127 I136 T140 F171 I175 F178P107-V138 HydrophobicContact CB-CG1 4.08Å; V108-V138 PolarHBondContact O-N 3.22Å; R127-V138 PolarHBondContact NH1-O 3.32Å; R127-V138 PolarHBondContact NH2-O 3.16Å; I136-V138 PolarHBondContact O-N 2.79Å; I136-V138 VanDerWaalsContact O-N 3.15Å; V138-T140 WeakPolarHBondContact CG2-O 3.45Å; V138-F171 HydrophobicContact CG2-CD2 4.49Å; V138-F171 HydrophobicContact CG2-CE2 4.12Å; V138-I175 HydrophobicContact CG1-CG1 3.94Å; V138-I175 HydrophobicContact CG2-CD1 4.5Å; V138-I175 HydrophobicContact CG2-CG1 4.06Å; V138-F178 HydrophobicContact CG1-CD2 4.19Å; V138-F178 HydrophobicContact CG1-CE2 4.49Å; V138-F178 HydrophobicContact CG1-CG 4.34Å
139P97.1Very high98.1Very high85 Ų8539.6 Ų39.655%0.55222%0.222SC*.EExtended strand (participates in β ladder)trans-62.6-43.4-177.6-27.634.5000114.4Q141P139-Q141 PolarHBondContact O-N 3.29Å
140T98.2Very high98.1Very high29 Ų2939.7 Ų39.718%0.17823%0.226CC..EExtended strand (participates in β ladder)trans-71128.8178.4-56.40000108.5V138 R167 F171 Q174V138-T140 WeakPolarHBondContact CG2-O 3.45Å; T140-R167 HydrophobicContact CG2-CG 4.37Å; T140-F171 HydrophobicContact CG2-CB 3.86Å; T140-F171 HydrophobicContact CG2-CD2 4.13Å; T140-F171 WeakPolarHBondContact O-CD2 3.44Å; T140-F171 VanDerWaalsContact O-CE2 3.26Å; T140-F171 WeakPolarHBondContact O-CE2 3.09Å; T140-Q174 VanDerWaalsContact CB-OE1 3.23Å; T140-Q174 PolarHBondContact OG1-NE2 2.87Å; T140-Q174 PolarHBondContact OG1-OE1 3.17Å; T140-Q174 VanDerWaalsContact OG1-OE1 3.08Å
141Q98.2Very high98.1Very high43 Ų4345.7 Ų45.720%0.20125%0.252CS..EExtended strand (participates in β ladder)trans-135.1157.1175.369.8-173.419.700109.5L110 L123 R127 P139L110-Q141 HydrophobicContact CB-CB 4.35Å; L110-Q141 WeakPolarHBondContact O-CA 3.49Å; L110-Q141 WeakPolarHBondContact O-CB 3.2Å; L123-Q141 HydrophobicContact CD1-CB 3.91Å; L123-Q141 HydrophobicContact CD1-CG 3.89Å; R127-Q141 VanDerWaalsContact NH2-OE1 3.15Å; P139-Q141 PolarHBondContact O-N 3.29Å
142I98.6Very high98Very high0 Ų041.3 Ų41.30%024%0.241CC..EExtended strand (participates in β ladder)trans-121.3115.9-176.2-46.8179000108.7L19 L23 L110 I111 G112 T144 F164 R167 A168 F171L19-I142 HydrophobicContact CD1-CD1 4.35Å; L19-I142 HydrophobicContact CD1-CG2 4.28Å; L19-I142 HydrophobicContact CD2-CB 4.16Å; L19-I142 HydrophobicContact CD2-CG2 3.8Å; L23-I142 HydrophobicContact CD2-CD1 3.99Å; L110-I142 PolarHBondContact O-N 2.93Å; I111-I142 CarbonylContact C-O 3.58Å; I111-I142 VanDerWaalsContact CA-O 3.26Å; I111-I142 WeakPolarHBondContact CA-O 3.32Å; I111-I142 HydrophobicContact CB-CB 4.4Å; I111-I142 HydrophobicContact CG2-CB 4.01Å; I111-I142 HydrophobicContact CG2-CD1 4.1Å; I111-I142 HydrophobicContact CG2-CG1 4.13Å; G112-I142 PolarHBondContact N-O 3.37Å; I142-T144 HydrophobicContact CG2-CG2 3.9Å; I142-F164 HydrophobicContact CG2-CD1 3.81Å; I142-F164 HydrophobicContact CG2-CE1 4.24Å; I142-R167 HydrophobicContact CG1-CG 4.3Å; I142-A168 HydrophobicContact CD1-CB 3.96Å; I142-F171 HydrophobicContact CD1-CB 3.96Å; I142-F171 HydrophobicContact CD1-CD1 4.16Å; I142-F171 HydrophobicContact CD1-CD2 4.26Å; I142-F171 HydrophobicContact CD1-CG 3.89Å; I142-F171 HydrophobicContact CG1-CB 4.25Å; I142-F171 HydrophobicContact CG1-CD2 4Å; I142-F171 HydrophobicContact CG1-CE2 4.49Å; I142-F171 HydrophobicContact CG1-CG 4.12Å
143A98.4Very high98Very high21 Ų2147.6 Ų47.617%0.17426%0.261CS..EExtended strand (participates in β ladder)trans-121.598.4175.100000108.5G112 L123 F164G112-A143 CarbonylContact O-C 3.46Å; G112-A143 WeakPolarHBondContact O-CA 3.43Å; L123-A143 HydrophobicContact CD1-CB 4.04Å; A143-F164 WeakPolarHBondContact O-CE1 3.27Å; A143-F164 VanDerWaalsContact O-CZ 3.25Å; A143-F164 WeakPolarHBondContact O-CZ 3.47Å
144T98.7Very high97.9Very high0 Ų052.5 Ų52.50%029%0.288CS..EExtended strand (participates in β ladder)trans-92.3170.9-179.557.80000111.8L19 G112 N113 S114 I142 D148 F149 L159 F164L19-T144 HydrophobicContact CD2-CG2 4.13Å; G112-T144 PolarHBondContact O-N 3.41Å; G112-T144 PolarHBondContact O-OG1 3.49Å; N113-T144 CarbonylContact C-O 3.52Å; N113-T144 WeakPolarHBondContact CA-O 3.32Å; N113-T144 WeakPolarHBondContact CB-OG1 3.35Å; N113-T144 PolarHBondContact OD1-OG1 3.33Å; S114-T144 PolarHBondContact N-O 3.5Å; I142-T144 HydrophobicContact CG2-CG2 3.9Å; T144-D148 WeakPolarHBondContact CA-OD2 3.36Å; T144-D148 WeakPolarHBondContact CB-OD2 3.44Å; T144-F149 HydrophobicContact CG2-CE2 4.14Å; T144-F149 HydrophobicContact CG2-CZ 4.08Å; T144-F149 WeakPolarHBondContact OG1-CE2 3.33Å; T144-L159 HydrophobicContact CG2-CD1 4.21Å; T144-F164 HydrophobicContact CG2-CB 4.5Å; T144-F164 HydrophobicContact CG2-CD1 3.76Å; T144-F164 HydrophobicContact CG2-CD2 4.34Å; T144-F164 HydrophobicContact CG2-CE1 3.95Å; T144-F164 HydrophobicContact CG2-CG 3.95Å; T144-F164 HydrophobicContact CG2-CZ 4.33Å
145H98.5Very high97.8Very high47 Ų4750 Ų5022%0.21828%0.278CS..EExtended strand (participates in β ladder)trans-119157.7166.9-177.8-110.6000110.1N113 S114 G116 V118 S147 D148 F149N113-H145 VanDerWaalsContact OD1-C 3.24Å; N113-H145 PolarHBondContact OD1-O 3.23Å; S114-H145 VanDerWaalsContact O-CA 3.28Å; S114-H145 WeakPolarHBondContact O-CA 3.25Å; S114-H145 PolarHBondContact O-CD2 3.38Å; G116-H145 PolarHBondContact O-CD2 2.89Å; G116-H145 PolarHBondContact O-NE2 3.1Å; V118-H145 HydrophobicContact CG2-CB 3.61Å; H145-S147 WeakPolarHBondContact ND1-CB 3.39Å; H145-S147 PolarHBondContact ND1-N 3.29Å; H145-S147 VanDerWaalsContact ND1-N 3.16Å; H145-S147 PolarHBondContact ND1-OG 3.17Å; H145-S147 PolarHBondContact O-N 2.85Å; H145-D148 PolarHBondContact N-OD2 3.23Å; H145-D148 WeakPolarHBondContact O-CB 3.4Å; H145-D148 PolarHBondContact O-N 2.99Å; H145-F149 WeakPolarHBondContact O-CD2 3.5Å; H145-F149 WeakPolarHBondContact O-CE2 2.81Å
146D98.2Very high97.7Very high56 Ų5650.6 Ų50.630%0.29928%0.281SS..G310 helixtrans-52-31.8176.4-73.65.6000113.2H15 N113 S114 G115 D148 F149H15-D146 IonicContact CE1-OD1 2.79Å; H15-D146 PolarHBondContact CE1-OD1 3.15Å; H15-D146 VanDerWaalsContact CE1-OD1 3.27Å; H15-D146 IonicContact CE1-OD2 3.73Å; H15-D146 IonicContact CG-OD1 3.35Å; H15-D146 VanDerWaalsContact ND1-CG 3.26Å; H15-D146 IonicContact ND1-OD1 3.62Å; H15-D146 PolarHBondContact ND1-OD1 3.1Å; H15-D146 IonicContact ND1-OD2 3.27Å; N113-D146 PolarHBondContact ND2-OD1 2.87Å; S114-D146 PolarHBondContact O-N 2.97Å; S114-D146 VanDerWaalsContact O-N 3.13Å; G115-D146 WeakPolarHBondContact CA-OD1 3.44Å; G115-D146 WeakPolarHBondContact CA-OD2 3.24Å; D146-D148 PolarHBondContact O-N 3.48Å; D146-F149 PolarHBondContact O-N 3.48Å
147S97.9Very high97.7Very high89 Ų8951.6 Ų51.662%0.62228%0.283SS*.G310 helixtrans-68.1-16.1177.662.20000114.9H145 F149H145-S147 WeakPolarHBondContact ND1-CB 3.39Å; H145-S147 PolarHBondContact ND1-N 3.29Å; H145-S147 VanDerWaalsContact ND1-N 3.16Å; H145-S147 PolarHBondContact ND1-OG 3.17Å; H145-S147 PolarHBondContact O-N 2.85Å; S147-F149 PolarHBondContact O-N 2.88Å
148D98.5Very high97.7Very high21 Ų2155.2 Ų55.211%0.11229%0.293CS..G310 helixtrans-80.6-3.9-179.1-52.7-28.1000111.5T144 H145 D146 L159 N160 D161 F164T144-D148 WeakPolarHBondContact CA-OD2 3.36Å; T144-D148 WeakPolarHBondContact CB-OD2 3.44Å; H145-D148 PolarHBondContact N-OD2 3.23Å; H145-D148 WeakPolarHBondContact O-CB 3.4Å; H145-D148 PolarHBondContact O-N 2.99Å; D146-D148 PolarHBondContact O-N 3.48Å; D148-L159 HydrophobicContact CB-CD1 4.37Å; D148-N160 PolarHBondContact O-N 2.97Å; D148-D161 HydrophobicContact CB-CB 3.93Å; D148-D161 PolarHBondContact O-N 3.39Å; D148-F164 HydrophobicContact CB-CD2 3.97Å; D148-F164 HydrophobicContact CB-CE2 4.28Å; D148-F164 VanDerWaalsContact CG-CE2 3.43Å; D148-F164 WeakPolarHBondContact OD2-CD2 3.4Å; D148-F164 WeakPolarHBondContact OD2-CE2 3.28Å
149F98.6Very high97.7Very high17 Ų1755.3 Ų55.38%0.07529%0.294CS..EExtended strand (participates in β ladder)trans-113.9150.7-178.8-59.4-97.9000111.1H15 A18 L19 N113 T144 H145 D146 S147 Y158 L159H15-F149 HydrophobicContact CB-CD1 4.5Å; H15-F149 HydrophobicContact CB-CD2 3.95Å; H15-F149 HydrophobicContact CB-CE1 4.38Å; H15-F149 HydrophobicContact CB-CE2 3.82Å; H15-F149 HydrophobicContact CB-CG 4.31Å; H15-F149 HydrophobicContact CB-CZ 4.05Å; H15-F149 AromaticContact CD2-CD2 3.62Å; H15-F149 AromaticContact CD2-CG 3.54Å; H15-F149 AromaticContact CG-CD2 3.99Å; H15-F149 WeakPolarHBondContact O-CE1 3.33Å; H15-F149 WeakPolarHBondContact O-CZ 3.41Å; A18-F149 HydrophobicContact CB-CD1 4Å; A18-F149 HydrophobicContact CB-CE1 3.96Å; L19-F149 HydrophobicContact CB-CE1 4.16Å; L19-F149 HydrophobicContact CB-CZ 4.09Å; N113-F149 VanDerWaalsContact OD1-CE2 3.3Å; N113-F149 WeakPolarHBondContact OD1-CE2 3.19Å; T144-F149 HydrophobicContact CG2-CE2 4.14Å; T144-F149 HydrophobicContact CG2-CZ 4.08Å; T144-F149 WeakPolarHBondContact OG1-CE2 3.33Å; H145-F149 WeakPolarHBondContact O-CD2 3.5Å; H145-F149 WeakPolarHBondContact O-CE2 2.81Å; D146-F149 PolarHBondContact O-N 3.48Å; S147-F149 PolarHBondContact O-N 2.88Å; F149-Y158 VanDerWaalsContact CA-O 3.24Å; F149-Y158 WeakPolarHBondContact CA-O 3.35Å; F149-Y158 WeakPolarHBondContact CB-O 3.13Å; F149-L159 HydrophobicContact CD1-CB 4.37Å; F149-L159 HydrophobicContact CD1-CD1 4.39Å; F149-L159 HydrophobicContact CE1-CB 4.18Å; F149-L159 HydrophobicContact CE1-CD1 3.95Å; F149-L159 HydrophobicContact CE2-CD1 4.43Å; F149-L159 HydrophobicContact CZ-CD1 3.96Å
150A98.3Very high97.8Very high25 Ų2555.6 Ų55.621%0.20729%0.291CS..EExtended strand (participates in β ladder)trans-114.4168.5163.500000109.4Y157 Y158 N160A150-Y157 WeakPolarHBondContact O-CA 3.46Å; A150-Y158 HydrophobicContact CB-CD1 4.33Å; A150-Y158 HydrophobicContact CB-CE1 3.63Å; A150-Y158 HydrophobicContact CB-CE2 4.01Å; A150-Y158 VanDerWaalsContact CB-CZ 3.45Å; A150-Y158 WeakPolarHBondContact CB-OH 2.9Å; A150-Y158 PolarHBondContact N-O 2.76Å; A150-Y158 PolarHBondContact O-N 3.15Å; A150-N160 HydrophobicContact CB-CB 3.75Å
151K97.8Very high97.8Very high127 Ų12756.5 Ų56.555%0.55229%0.294SS*.EExtended strand (participates in β ladder)trans-116.7128.9-175.8-168.1172.9179.2171.60109.6G155 S156 Y157K151-G155 VanDerWaalsContact CE-O 3.28Å; K151-G155 WeakPolarHBondContact CE-O 3.47Å; K151-S156 CarbonylContact C-O 3.6Å; K151-S156 WeakPolarHBondContact CA-O 3.05Å; K151-Y157 HydrophobicContact CB-CD1 4.14Å; K151-Y157 HydrophobicContact CB-CE1 4.19Å; K151-Y157 HydrophobicContact CD-CE1 4.02Å; K151-Y157 HydrophobicContact CG-CD1 4.3Å; K151-Y157 HydrophobicContact CG-CE1 4.18Å
152N97.1Very high97.8Very high70 Ų7058.6 Ų58.637%0.37431%0.314SS..  trans-73167.4172.1-68.2-45.6000111D154 G155 S156 Y158N152-D154 VanDerWaalsContact C-N 3.27Å; N152-D154 WeakPolarHBondContact CB-OD1 3.29Å; N152-D154 PolarHBondContact O-N 3.45Å; N152-G155 WeakPolarHBondContact O-CA 3.28Å; N152-G155 PolarHBondContact O-N 3.46Å; N152-S156 PolarHBondContact N-O 2.9Å; N152-S156 PolarHBondContact ND2-OG 2.9Å; N152-Y158 VanDerWaalsContact OD1-CD1 3.27Å; N152-Y158 WeakPolarHBondContact OD1-CD1 3.36Å; N152-Y158 WeakPolarHBondContact OD1-CE1 3.4Å
153E96.9Very high97.8Very high211 Ų21165.7 Ų65.799%0.98635%0.347SS*.THydrogen-bonded Turntrans-61.5-33.4178.6-63.8-175.7170.700113.2G155E153-G155 PolarHBondContact O-N 2.96Å
154D96.2Very high97.8Very high130 Ų13066.6 Ų66.670%0.69535%0.347SS*.THydrogen-bonded Turntrans-73.6-4.1175.371.6-11.2000113.5N152 S156N152-D154 VanDerWaalsContact C-N 3.27Å; N152-D154 WeakPolarHBondContact CB-OD1 3.29Å; N152-D154 PolarHBondContact O-N 3.45Å; D154-S156 VanDerWaalsContact OD1-CB 3.26Å; D154-S156 WeakPolarHBondContact OD1-CB 3.23Å; D154-S156 PolarHBondContact OD1-N 3.09Å; D154-S156 PolarHBondContact OD1-OG 2.76Å; D154-S156 PolarHBondContact OD2-OG 3.4Å
155G95.6Very high97.8Very high16 Ų1668.7 Ų68.717%0.16536%0.357CS..SBendtrans85.32.5-178.600000115.3N13 K151 N152 E153N13-G155 PolarHBondContact ND2-O 3.3Å; K151-G155 VanDerWaalsContact CE-O 3.28Å; K151-G155 WeakPolarHBondContact CE-O 3.47Å; N152-G155 WeakPolarHBondContact O-CA 3.28Å; N152-G155 PolarHBondContact O-N 3.46Å; E153-G155 PolarHBondContact O-N 2.96Å
156S96.1Very high97.8Very high23 Ų2371 Ų7116%0.16137%0.37CS..  trans-70.8143.4171.567.40000111.9N13 K151 N152 D154N13-S156 WeakPolarHBondContact ND2-CA 3.27Å; N13-S156 WeakPolarHBondContact OD1-CA 3.02Å; K151-S156 CarbonylContact C-O 3.6Å; K151-S156 WeakPolarHBondContact CA-O 3.05Å; N152-S156 PolarHBondContact N-O 2.9Å; N152-S156 PolarHBondContact ND2-OG 2.9Å; D154-S156 VanDerWaalsContact OD1-CB 3.26Å; D154-S156 WeakPolarHBondContact OD1-CB 3.23Å; D154-S156 PolarHBondContact OD1-N 3.09Å; D154-S156 PolarHBondContact OD1-OG 2.76Å; D154-S156 PolarHBondContact OD2-OG 3.4Å
157Y98.1Very high97.8Very high55 Ų5574.2 Ų74.222%0.21638%0.378CS..EExtended strand (participates in β ladder)trans-89.6148.7174-60.9-80.5000111.2N13 H15 A18 R21 A150 K151N13-Y157 WeakPolarHBondContact O-CD2 3.48Å; N13-Y157 WeakPolarHBondContact O-CE2 3.47Å; H15-Y157 AromaticContact CD2-CD1 3.63Å; H15-Y157 AromaticContact CD2-CG 3.68Å; H15-Y157 AromaticContact NE2-CD1 3.34Å; H15-Y157 VanDerWaalsContact NE2-CD1 3.34Å; H15-Y157 WeakPolarHBondContact NE2-CD1 3.44Å; H15-Y157 AromaticContact NE2-CE1 3.26Å; H15-Y157 VanDerWaalsContact NE2-CE1 3.26Å; H15-Y157 WeakPolarHBondContact NE2-CE1 3.32Å; H15-Y157 AromaticContact NE2-CG 3.81Å; H15-Y157 AromaticContact NE2-CZ 3.69Å; A18-Y157 WeakPolarHBondContact CB-O 3.11Å; R21-Y157 PolarHBondContact NH2-O 2.83Å; A150-Y157 WeakPolarHBondContact O-CA 3.46Å; K151-Y157 HydrophobicContact CB-CD1 4.14Å; K151-Y157 HydrophobicContact CB-CE1 4.19Å; K151-Y157 HydrophobicContact CD-CE1 4.02Å; K151-Y157 HydrophobicContact CG-CD1 4.3Å; K151-Y157 HydrophobicContact CG-CE1 4.18Å
158Y97.6Very high97.8Very high95 Ų9570 Ų7037%0.37335%0.348SS..EExtended strand (participates in β ladder)trans-136.2148.6169.569.9-87.8000111F149 A150 N152 N160F149-Y158 VanDerWaalsContact CA-O 3.24Å; F149-Y158 WeakPolarHBondContact CA-O 3.35Å; F149-Y158 WeakPolarHBondContact CB-O 3.13Å; A150-Y158 HydrophobicContact CB-CD1 4.33Å; A150-Y158 HydrophobicContact CB-CE1 3.63Å; A150-Y158 HydrophobicContact CB-CE2 4.01Å; A150-Y158 VanDerWaalsContact CB-CZ 3.45Å; A150-Y158 WeakPolarHBondContact CB-OH 2.9Å; A150-Y158 PolarHBondContact N-O 2.76Å; A150-Y158 PolarHBondContact O-N 3.15Å; N152-Y158 VanDerWaalsContact OD1-CD1 3.27Å; N152-Y158 WeakPolarHBondContact OD1-CD1 3.36Å; N152-Y158 WeakPolarHBondContact OD1-CE1 3.4Å; Y158-N160 HydrophobicContact CD2-CB 4.3Å; Y158-N160 HydrophobicContact CE2-CB 3.88Å; Y158-N160 PolarHBondContact O-N 2.78Å
159L98.4Very high97.8Very high2 Ų274.3 Ų74.31%0.0136%0.363CS..EExtended strand (participates in β ladder)trans-70112179.2-176.168000109.9L19 Y22 T144 D148 F149 F164 Q165L19-L159 HydrophobicContact CD1-CD2 3.93Å; Y22-L159 HydrophobicContact CD1-CD2 4.04Å; Y22-L159 HydrophobicContact CD2-CB 4.01Å; Y22-L159 HydrophobicContact CD2-CD2 4.39Å; Y22-L159 HydrophobicContact CE1-CD2 4.29Å; Y22-L159 HydrophobicContact CG-CB 4.19Å; Y22-L159 HydrophobicContact CG-CD2 4.1Å; T144-L159 HydrophobicContact CG2-CD1 4.21Å; D148-L159 HydrophobicContact CB-CD1 4.37Å; F149-L159 HydrophobicContact CD1-CB 4.37Å; F149-L159 HydrophobicContact CD1-CD1 4.39Å; F149-L159 HydrophobicContact CE1-CB 4.18Å; F149-L159 HydrophobicContact CE1-CD1 3.95Å; F149-L159 HydrophobicContact CE2-CD1 4.43Å; F149-L159 HydrophobicContact CZ-CD1 3.96Å; L159-F164 HydrophobicContact CD1-CB 3.87Å; L159-F164 HydrophobicContact CD2-CB 4.1Å; L159-F164 HydrophobicContact CG-CB 4.34Å; L159-Q165 HydrophobicContact CD2-CG 3.99Å; L159-Q165 HydrophobicContact CG-CG 4.16Å; L159-Q165 PolarHBondContact O-NE2 3.49Å
160N98.4Very high97.7Very high91 Ų9178 Ų7849%0.48738%0.384SS..  trans-105.7-12.8-173.3-170.950000113.3D148 A150 Y158D148-N160 PolarHBondContact O-N 2.97Å; A150-N160 HydrophobicContact CB-CB 3.75Å; Y158-N160 HydrophobicContact CD2-CB 4.3Å; Y158-N160 HydrophobicContact CE2-CB 3.88Å; Y158-N160 PolarHBondContact O-N 2.78Å
161D98.4Very high97.8Very high47 Ų4776.9 Ų76.925%0.25137%0.374SS..  trans-81.3125.5177.4-178.6-91.9000112.9D148 E163 F164 Q165D148-D161 HydrophobicContact CB-CB 3.93Å; D148-D161 PolarHBondContact O-N 3.39Å; D161-E163 PolarHBondContact O-N 3.05Å; D161-E163 WeakPolarHBondContact OD1-CA 3.26Å; D161-E163 WeakPolarHBondContact OD1-CB 3.34Å; D161-E163 PolarHBondContact OD1-N 2.96Å; D161-F164 HydrophobicContact CB-CB 4.3Å; D161-F164 HydrophobicContact CB-CD2 3.98Å; D161-F164 PolarHBondContact O-N 3.08Å; D161-F164 WeakPolarHBondContact OD1-CD2 3.15Å; D161-F164 PolarHBondContact OD1-N 3.17Å; D161-Q165 WeakPolarHBondContact O-CG 3.37Å; D161-Q165 PolarHBondContact O-N 2.59Å
162S98.1Very high97.8Very high87 Ų8770.8 Ų70.861%0.60835%0.347SS*.Hα-helixtrans-69.7-29.3-175.467.50000114.3L166S162-L166 PolarHBondContact O-N 3.32Å
163E98.1Very high97.8Very high150 Ų15070.9 Ų70.970%0.70135%0.348SS*.Hα-helixtrans-72.5-41.8177.8-61.3-169.9170.900110.2D161 L166 R167D161-E163 PolarHBondContact O-N 3.05Å; D161-E163 WeakPolarHBondContact OD1-CA 3.26Å; D161-E163 WeakPolarHBondContact OD1-CB 3.34Å; D161-E163 PolarHBondContact OD1-N 2.96Å; E163-L166 PolarHBondContact O-N 3.28Å; E163-R167 WeakPolarHBondContact O-CB 3.36Å; E163-R167 PolarHBondContact O-N 3.23Å
164F98.3Very high97.8Very high39 Ų3963 Ų6317%0.17131%0.311CS..Hα-helixtrans-68.8-34.3174.1-78.4-67.3000112.7I142 A143 T144 D148 L159 D161 R167 A168I142-F164 HydrophobicContact CG2-CD1 3.81Å; I142-F164 HydrophobicContact CG2-CE1 4.24Å; A143-F164 WeakPolarHBondContact O-CE1 3.27Å; A143-F164 VanDerWaalsContact O-CZ 3.25Å; A143-F164 WeakPolarHBondContact O-CZ 3.47Å; T144-F164 HydrophobicContact CG2-CB 4.5Å; T144-F164 HydrophobicContact CG2-CD1 3.76Å; T144-F164 HydrophobicContact CG2-CD2 4.34Å; T144-F164 HydrophobicContact CG2-CE1 3.95Å; T144-F164 HydrophobicContact CG2-CG 3.95Å; T144-F164 HydrophobicContact CG2-CZ 4.33Å; D148-F164 HydrophobicContact CB-CD2 3.97Å; D148-F164 HydrophobicContact CB-CE2 4.28Å; D148-F164 VanDerWaalsContact CG-CE2 3.43Å; D148-F164 WeakPolarHBondContact OD2-CD2 3.4Å; D148-F164 WeakPolarHBondContact OD2-CE2 3.28Å; L159-F164 HydrophobicContact CD1-CB 3.87Å; L159-F164 HydrophobicContact CD2-CB 4.1Å; L159-F164 HydrophobicContact CG-CB 4.34Å; D161-F164 HydrophobicContact CB-CB 4.3Å; D161-F164 HydrophobicContact CB-CD2 3.98Å; D161-F164 PolarHBondContact O-N 3.08Å; D161-F164 WeakPolarHBondContact OD1-CD2 3.15Å; D161-F164 PolarHBondContact OD1-N 3.17Å; F164-R167 PolarHBondContact O-N 3.31Å; F164-A168 VanDerWaalsContact O-CB 3.26Å; F164-A168 WeakPolarHBondContact O-CB 3.33Å; F164-A168 PolarHBondContact O-N 2.79Å
165Q98.5Very high97.9Very high45 Ų4556.9 Ų56.921%0.2128%0.278CS..Hα-helixtrans-60.6-44.5170.5-73.4174.78.100111.5Y22 L159 D161 A168 R169Y22-Q165 HydrophobicContact CE1-CG 4.45Å; Y22-Q165 HydrophobicContact CE2-CG 3.87Å; Y22-Q165 WeakPolarHBondContact OH-CB 3.31Å; Y22-Q165 WeakPolarHBondContact OH-CG 3.32Å; L159-Q165 HydrophobicContact CD2-CG 3.99Å; L159-Q165 HydrophobicContact CG-CG 4.16Å; L159-Q165 PolarHBondContact O-NE2 3.49Å; D161-Q165 WeakPolarHBondContact O-CG 3.37Å; D161-Q165 PolarHBondContact O-N 2.59Å; Q165-A168 PolarHBondContact O-N 3.35Å; Q165-R169 WeakPolarHBondContact O-CG 3.46Å; Q165-R169 PolarHBondContact O-N 2.96Å; Q165-R169 VanDerWaalsContact O-N 3.17Å
166L98.2Very high98Very high96 Ų9656.7 Ų56.750%0.50327%0.274SS..Hα-helixtrans-63.9-44.5175176.861.5000111.8S162 E163 A168 R169 L170S162-L166 PolarHBondContact O-N 3.32Å; E163-L166 PolarHBondContact O-N 3.28Å; L166-A168 VanDerWaalsContact C-N 3.3Å; L166-A168 PolarHBondContact O-N 3.03Å; L166-R169 WeakPolarHBondContact O-CB 3.48Å; L166-R169 PolarHBondContact O-N 3.38Å; L166-R169 VanDerWaalsContact O-N 3.11Å; L166-L170 PolarHBondContact O-N 2.87Å; L166-L170 VanDerWaalsContact O-N 3.12Å
167R98.4Very high98Very high122 Ų12258.5 Ų58.546%0.4629%0.287SS..Hα-helixtrans-61.4-38.6176.7-177.4176.5-71.7-79.2-4112.1T140 I142 E163 F164 R169 L170 F171T140-R167 HydrophobicContact CG2-CG 4.37Å; I142-R167 HydrophobicContact CG1-CG 4.3Å; E163-R167 WeakPolarHBondContact O-CB 3.36Å; E163-R167 PolarHBondContact O-N 3.23Å; F164-R167 PolarHBondContact O-N 3.31Å; R167-R169 VanDerWaalsContact C-N 3.27Å; R167-R169 PolarHBondContact O-N 3.08Å; R167-L170 PolarHBondContact O-N 3.27Å; R167-F171 VanDerWaalsContact O-CB 3.28Å; R167-F171 WeakPolarHBondContact O-CB 3.45Å; R167-F171 PolarHBondContact O-N 2.76Å
168A98.5Very high97.9Very high0 Ų059.1 Ų59.10%029%0.29CS..Hα-helixtrans-61.8-36174.700000111.9Y22 L23 I142 F164 Q165 L166 F171 V172Y22-A168 HydrophobicContact CD1-CB 3.87Å; Y22-A168 HydrophobicContact CE1-CB 3.74Å; L23-A168 HydrophobicContact CD2-CB 3.8Å; I142-A168 HydrophobicContact CD1-CB 3.96Å; F164-A168 VanDerWaalsContact O-CB 3.26Å; F164-A168 WeakPolarHBondContact O-CB 3.33Å; F164-A168 PolarHBondContact O-N 2.79Å; Q165-A168 PolarHBondContact O-N 3.35Å; L166-A168 VanDerWaalsContact C-N 3.3Å; L166-A168 PolarHBondContact O-N 3.03Å; A168-F171 WeakPolarHBondContact O-CB 3.46Å; A168-F171 PolarHBondContact O-N 3.29Å; A168-V172 WeakPolarHBondContact O-CG2 3.49Å; A168-V172 PolarHBondContact O-N 3.36Å; A168-V172 VanDerWaalsContact O-N 3.07Å
169R97.8Very high97.7Very high112 Ų11255.4 Ų55.442%0.42328%0.278SS..Hα-helixtrans-64.5-52.4173.3-63179-165.7140.26113H26 Q165 L166 R167 F171 V172 D173H26-R169 VanDerWaalsContact CD2-CA 3.44Å; H26-R169 WeakPolarHBondContact CD2-CA 3.44Å; H26-R169 VanDerWaalsContact NE2-CA 3.26Å; H26-R169 WeakPolarHBondContact NE2-CA 3.45Å; H26-R169 WeakPolarHBondContact NE2-CB 3.36Å; H26-R169 WeakPolarHBondContact NE2-CG 3.34Å; Q165-R169 WeakPolarHBondContact O-CG 3.46Å; Q165-R169 PolarHBondContact O-N 2.96Å; Q165-R169 VanDerWaalsContact O-N 3.17Å; L166-R169 WeakPolarHBondContact O-CB 3.48Å; L166-R169 PolarHBondContact O-N 3.38Å; L166-R169 VanDerWaalsContact O-N 3.11Å; R167-R169 VanDerWaalsContact C-N 3.27Å; R167-R169 PolarHBondContact O-N 3.08Å; R169-F171 PolarHBondContact O-N 2.54Å; R169-V172 PolarHBondContact O-N 3.24Å; R169-V172 VanDerWaalsContact O-N 3.12Å; R169-D173 PolarHBondContact O-N 3.34Å
170L98Very high97.5Very high96 Ų9660.4 Ų60.450%0.50331%0.305SS..Hα-helixtrans-58.4-34.1176.2-64.8173.8000112.8L166 R167 Q174L166-L170 PolarHBondContact O-N 2.87Å; L166-L170 VanDerWaalsContact O-N 3.12Å; R167-L170 PolarHBondContact O-N 3.27Å; L170-Q174 VanDerWaalsContact O-CB 3.24Å; L170-Q174 WeakPolarHBondContact O-CB 3.38Å; L170-Q174 PolarHBondContact O-N 2.75Å
171F98.6Very high97.3Very high0 Ų061.6 Ų61.60%031%0.311CS..Hα-helixtrans-65.1-48.2175.9177.8-91.8000112L23 I77 I111 V138 T140 I142 R167 A168 R169 Q174 I175L23-F171 HydrophobicContact CD1-CD1 4.36Å; L23-F171 HydrophobicContact CD1-CE1 4.01Å; L23-F171 HydrophobicContact CD2-CD1 3.91Å; L23-F171 HydrophobicContact CD2-CE1 4.38Å; I77-F171 HydrophobicContact CD1-CE1 3.8Å; I77-F171 HydrophobicContact CD1-CZ 4.47Å; I77-F171 HydrophobicContact CG1-CE1 4.13Å; I77-F171 HydrophobicContact CG1-CZ 4.32Å; I77-F171 HydrophobicContact CG2-CE1 4.49Å; I77-F171 HydrophobicContact CG2-CZ 4.31Å; I111-F171 HydrophobicContact CG2-CE1 4.07Å; I111-F171 HydrophobicContact CG2-CE2 4.12Å; I111-F171 HydrophobicContact CG2-CZ 3.62Å; V138-F171 HydrophobicContact CG2-CD2 4.49Å; V138-F171 HydrophobicContact CG2-CE2 4.12Å; T140-F171 HydrophobicContact CG2-CB 3.86Å; T140-F171 HydrophobicContact CG2-CD2 4.13Å; T140-F171 WeakPolarHBondContact O-CD2 3.44Å; T140-F171 VanDerWaalsContact O-CE2 3.26Å; T140-F171 WeakPolarHBondContact O-CE2 3.09Å; I142-F171 HydrophobicContact CD1-CB 3.96Å; I142-F171 HydrophobicContact CD1-CD1 4.16Å; I142-F171 HydrophobicContact CD1-CD2 4.26Å; I142-F171 HydrophobicContact CD1-CG 3.89Å; I142-F171 HydrophobicContact CG1-CB 4.25Å; I142-F171 HydrophobicContact CG1-CD2 4Å; I142-F171 HydrophobicContact CG1-CE2 4.49Å; I142-F171 HydrophobicContact CG1-CG 4.12Å; R167-F171 VanDerWaalsContact O-CB 3.28Å; R167-F171 WeakPolarHBondContact O-CB 3.45Å; R167-F171 PolarHBondContact O-N 2.76Å; A168-F171 WeakPolarHBondContact O-CB 3.46Å; A168-F171 PolarHBondContact O-N 3.29Å; R169-F171 PolarHBondContact O-N 2.54Å; F171-Q174 PolarHBondContact O-N 3.41Å; F171-I175 HydrophobicContact CD1-CD1 3.76Å; F171-I175 HydrophobicContact CE1-CD1 3.31Å; F171-I175 HydrophobicContact CE2-CD1 4.34Å; F171-I175 HydrophobicContact CG-CD1 4.46Å; F171-I175 HydrophobicContact CZ-CD1 3.67Å; F171-I175 WeakPolarHBondContact O-CG1 3.28Å; F171-I175 PolarHBondContact O-N 3.17Å; F171-I175 VanDerWaalsContact O-N 3.07Å
172V98.5Very high96.7Very high0 Ų060.4 Ų60.40%031%0.306CS..Hα-helixtrans-64-50.8176.6168.60000110.6L23 H26 F27 A168 R169 Q174 I175 V176L23-V172 HydrophobicContact CD2-CG2 3.84Å; H26-V172 HydrophobicContact CB-CG2 4.25Å; H26-V172 WeakPolarHBondContact CD2-CB 3.21Å; F27-V172 HydrophobicContact CD1-CG1 3.71Å; F27-V172 HydrophobicContact CD2-CG2 4.12Å; F27-V172 HydrophobicContact CE1-CB 4.38Å; F27-V172 HydrophobicContact CE1-CG1 3.75Å; F27-V172 HydrophobicContact CE1-CG2 4.35Å; F27-V172 HydrophobicContact CE2-CG2 3.8Å; F27-V172 HydrophobicContact CG-CG1 4.12Å; F27-V172 HydrophobicContact CG-CG2 4.5Å; F27-V172 HydrophobicContact CZ-CB 4.36Å; F27-V172 HydrophobicContact CZ-CG1 4.18Å; F27-V172 HydrophobicContact CZ-CG2 3.93Å; A168-V172 WeakPolarHBondContact O-CG2 3.49Å; A168-V172 PolarHBondContact O-N 3.36Å; A168-V172 VanDerWaalsContact O-N 3.07Å; R169-V172 PolarHBondContact O-N 3.24Å; R169-V172 VanDerWaalsContact O-N 3.12Å; V172-Q174 PolarHBondContact O-N 2.96Å; V172-I175 PolarHBondContact O-N 3.49Å; V172-V176 HydrophobicContact CG1-CG2 4.18Å; V172-V176 WeakPolarHBondContact O-CG2 3.49Å; V172-V176 PolarHBondContact O-N 2.83Å
173D97.7Very high96Very high71 Ų7160.3 Ų60.338%0.3830%0.304SS..Hα-helixtrans-53.1-42.2178.2-75.7-31000111.8H30 R169 S177H30-D173 IonicContact CE1-OD1 3.35Å; H30-D173 PolarHBondContact CE1-OD1 2.91Å; H30-D173 IonicContact NE2-OD1 2.6Å; H30-D173 PolarHBondContact NE2-OD1 2.8Å; R169-D173 PolarHBondContact O-N 3.34Å; D173-S177 VanDerWaalsContact O-CB 3.32Å; D173-S177 WeakPolarHBondContact O-CB 3.48Å; D173-S177 PolarHBondContact O-N 2.9Å
174Q97.6Very high95.4Very high47 Ų4757.9 Ų57.922%0.2229%0.289CS..Hα-helixtrans-65.8-47.1177.2-175.5174.578.700111.8T140 L170 F171 V172 V176 S177 F178T140-Q174 VanDerWaalsContact CB-OE1 3.23Å; T140-Q174 PolarHBondContact OG1-NE2 2.87Å; T140-Q174 PolarHBondContact OG1-OE1 3.17Å; T140-Q174 VanDerWaalsContact OG1-OE1 3.08Å; L170-Q174 VanDerWaalsContact O-CB 3.24Å; L170-Q174 WeakPolarHBondContact O-CB 3.38Å; L170-Q174 PolarHBondContact O-N 2.75Å; F171-Q174 PolarHBondContact O-N 3.41Å; V172-Q174 PolarHBondContact O-N 2.96Å; Q174-V176 VanDerWaalsContact C-N 3.35Å; Q174-V176 PolarHBondContact O-N 3.48Å; Q174-S177 PolarHBondContact O-N 3.41Å; Q174-F178 HydrophobicContact CG-CD2 3.79Å; Q174-F178 HydrophobicContact CG-CE2 3.79Å; Q174-F178 VanDerWaalsContact O-CD2 3.32Å; Q174-F178 WeakPolarHBondContact O-CD2 3.45Å; Q174-F178 PolarHBondContact O-N 3.45Å
175I97.9Very high94.6Very high0 Ų061.1 Ų61.10%030%0.304CS..Hα-helixtrans-58.5-48.1176.9-71.8169.9000110.6F27 F75 I77 V138 F171 V172 S177 F178 V179F27-I175 HydrophobicContact CE1-CB 4.39Å; F27-I175 HydrophobicContact CE1-CG2 4.03Å; F27-I175 HydrophobicContact CZ-CB 4.3Å; F27-I175 HydrophobicContact CZ-CD1 4.11Å; F27-I175 HydrophobicContact CZ-CG2 4.05Å; F75-I175 HydrophobicContact CB-CG2 3.92Å; F75-I175 HydrophobicContact CD1-CG2 4.13Å; F75-I175 HydrophobicContact CD2-CG2 3.53Å; F75-I175 HydrophobicContact CE2-CG2 3.99Å; F75-I175 HydrophobicContact CG-CG2 3.59Å; F75-I175 HydrophobicContact CZ-CG2 4.45Å; I77-I175 HydrophobicContact CD1-CD1 3.96Å; I77-I175 HydrophobicContact CG1-CD1 3.92Å; V138-I175 HydrophobicContact CG1-CG1 3.94Å; V138-I175 HydrophobicContact CG2-CD1 4.5Å; V138-I175 HydrophobicContact CG2-CG1 4.06Å; F171-I175 HydrophobicContact CD1-CD1 3.76Å; F171-I175 HydrophobicContact CE1-CD1 3.31Å; F171-I175 HydrophobicContact CE2-CD1 4.34Å; F171-I175 HydrophobicContact CG-CD1 4.46Å; F171-I175 HydrophobicContact CZ-CD1 3.67Å; F171-I175 WeakPolarHBondContact O-CG1 3.28Å; F171-I175 PolarHBondContact O-N 3.17Å; F171-I175 VanDerWaalsContact O-N 3.07Å; V172-I175 PolarHBondContact O-N 3.49Å; I175-S177 VanDerWaalsContact C-N 3.29Å; I175-S177 PolarHBondContact O-N 2.84Å; I175-F178 WeakPolarHBondContact O-CB 3.26Å; I175-F178 PolarHBondContact O-N 2.94Å; I175-F178 VanDerWaalsContact O-N 3.14Å; I175-V179 HydrophobicContact CG2-CG2 4.47Å; I175-V179 WeakPolarHBondContact O-CG2 3.47Å; I175-V179 PolarHBondContact O-N 3.35Å
176V97.4Very high93.9Very high13 Ų1365.9 Ų65.98%0.07933%0.326CS..Hα-helixtrans-58.3-43.4178.5175.30000110.9F27 H30 I32 V172 Q174 V179 N180F27-V176 HydrophobicContact CD1-CG2 4.19Å; F27-V176 HydrophobicContact CE1-CG2 4.03Å; H30-V176 HydrophobicContact CB-CG2 4.44Å; I32-V176 HydrophobicContact CD1-CB 4.3Å; I32-V176 HydrophobicContact CD1-CG1 3.97Å; I32-V176 HydrophobicContact CD1-CG2 3.46Å; I32-V176 VanDerWaalsContact CD1-CG2 3.46Å; V172-V176 HydrophobicContact CG1-CG2 4.18Å; V172-V176 WeakPolarHBondContact O-CG2 3.49Å; V172-V176 PolarHBondContact O-N 2.83Å; Q174-V176 VanDerWaalsContact C-N 3.35Å; Q174-V176 PolarHBondContact O-N 3.48Å; V176-V179 PolarHBondContact O-N 2.85Å; V176-N180 WeakPolarHBondContact O-CB 3.46Å; V176-N180 PolarHBondContact O-N 3.3Å; V176-N180 PolarHBondContact O-ND2 3.16Å
177S96.1Very high93.3Very high61 Ų6164.9 Ų64.943%0.42732%0.321SS..Hα-helixtrans-62.7-42.5176.1-172.70000112.7D173 Q174 I175 V179 N180 N181D173-S177 VanDerWaalsContact O-CB 3.32Å; D173-S177 WeakPolarHBondContact O-CB 3.48Å; D173-S177 PolarHBondContact O-N 2.9Å; Q174-S177 PolarHBondContact O-N 3.41Å; I175-S177 VanDerWaalsContact C-N 3.29Å; I175-S177 PolarHBondContact O-N 2.84Å; S177-V179 PolarHBondContact O-N 2.98Å; S177-N180 PolarHBondContact O-N 2.63Å; S177-N181 WeakPolarHBondContact O-CB 3.21Å; S177-N181 PolarHBondContact O-N 2.91Å; S177-N181 PolarHBondContact O-ND2 2.8Å
178F95.3Very high92.2Very high67 Ų6763.7 Ų63.729%0.29432%0.319SS..Hα-helixtrans-63.3-39.4176.6-97.1-93.8000112.5P107 I136 V138 Q174 I175 S182P107-F178 HydrophobicContact CB-CB 3.87Å; P107-F178 HydrophobicContact CG-CB 3.63Å; I136-F178 HydrophobicContact CG2-CD1 4.14Å; I136-F178 HydrophobicContact CG2-CE1 3.74Å; V138-F178 HydrophobicContact CG1-CD2 4.19Å; V138-F178 HydrophobicContact CG1-CE2 4.49Å; V138-F178 HydrophobicContact CG1-CG 4.34Å; Q174-F178 HydrophobicContact CG-CD2 3.79Å; Q174-F178 HydrophobicContact CG-CE2 3.79Å; Q174-F178 VanDerWaalsContact O-CD2 3.32Å; Q174-F178 WeakPolarHBondContact O-CD2 3.45Å; Q174-F178 PolarHBondContact O-N 3.45Å; I175-F178 WeakPolarHBondContact O-CB 3.26Å; I175-F178 PolarHBondContact O-N 2.94Å; I175-F178 VanDerWaalsContact O-N 3.14Å; F178-S182 WeakPolarHBondContact O-CA 3.34Å; F178-S182 WeakPolarHBondContact O-CB 3.27Å; F178-S182 PolarHBondContact O-N 3.48Å; F178-S182 VanDerWaalsContact O-N 3.1Å
179V94.3Very high91.9Very high17 Ų1766.9 Ų66.910%0.10334%0.335CS..Hα-helixtrans-69.9-47177.8-177.70000110.6M1 D74 F75 P107 I175 V176 S177 N181M1-V179 HydrophobicContact CE-CB 3.63Å; M1-V179 HydrophobicContact CE-CG1 3.35Å; M1-V179 HydrophobicContact CE-CG2 4.5Å; M1-V179 HydrophobicContact CG-CG1 3.94Å; M1-V179 HydrophobicContact SD-CB 3.69Å; M1-V179 HydrophobicContact SD-CG1 3.53Å; M1-V179 VanDerWaalsContact SD-CG1 3.53Å; M1-V179 HydrophobicContact SD-CG2 3.9Å; D74-V179 HydrophobicContact CB-CG1 3.98Å; F75-V179 HydrophobicContact CB-CG2 3.82Å; F75-V179 HydrophobicContact CD1-CG2 3.89Å; F75-V179 HydrophobicContact CG-CG2 4.22Å; P107-V179 HydrophobicContact CB-CG2 4.45Å; P107-V179 HydrophobicContact CG-CG2 3.82Å; I175-V179 HydrophobicContact CG2-CG2 4.47Å; I175-V179 WeakPolarHBondContact O-CG2 3.47Å; I175-V179 PolarHBondContact O-N 3.35Å; V176-V179 PolarHBondContact O-N 2.85Å; S177-V179 PolarHBondContact O-N 2.98Å; V179-N181 VanDerWaalsContact C-N 3.28Å; V179-N181 PolarHBondContact O-N 3.34Å
180N94.4Very high91.6Very high108 Ų10864.5 Ų64.558%0.57833%0.331SS*.Hα-helixtrans-67.5-26.9-178-73.4-21.7000113.5M1 V176 S177M1-N180 WeakPolarHBondContact CE-OD1 3.45Å; V176-N180 WeakPolarHBondContact O-CB 3.46Å; V176-N180 PolarHBondContact O-N 3.3Å; V176-N180 PolarHBondContact O-ND2 3.16Å; S177-N180 PolarHBondContact O-N 2.63Å
181N92.6Very high91.2Very high116 Ų11662.8 Ų62.862%0.6232%0.321SS*.THydrogen-bonded Turntrans-120.927.7-174.8-54.8-75.8000112.5S177 V179 P183S177-N181 WeakPolarHBondContact O-CB 3.21Å; S177-N181 PolarHBondContact O-N 2.91Å; S177-N181 PolarHBondContact O-ND2 2.8Å; V179-N181 VanDerWaalsContact C-N 3.28Å; V179-N181 PolarHBondContact O-N 3.34Å; N181-P183 VanDerWaalsContact O-CD 3.23Å; N181-P183 WeakPolarHBondContact O-CD 3.21Å; N181-P183 VanDerWaalsContact O-N 3.15Å
182S87.6Confident90.8Very high21 Ų2166.5 Ų66.515%0.14734%0.34CS..  trans-61.8115.5-179179.80000110.8F178 Y184F178-S182 WeakPolarHBondContact O-CA 3.34Å; F178-S182 WeakPolarHBondContact O-CB 3.27Å; F178-S182 PolarHBondContact O-N 3.48Å; F178-S182 VanDerWaalsContact O-N 3.1Å; S182-Y184 PolarHBondContact O-N 2.98Å; S182-Y184 PolarHBondContact OG-N 3.45Å
183P82.8Confident90.3Very high86 Ų8670.6 Ų70.656%0.55836%0.361SS*.THydrogen-bonded Turntrans-73.4-6.4175.132.9-35.2000111.8N181 H186N181-P183 VanDerWaalsContact O-CD 3.23Å; N181-P183 WeakPolarHBondContact O-CD 3.21Å; N181-P183 VanDerWaalsContact O-N 3.15Å; P183-H186 PolarHBondContact O-CE1 3.45Å; P183-H186 PolarHBondContact O-ND1 3.16Å; P183-H186 VanDerWaalsContact O-ND1 3.15Å
184Y84.5Confident89.8Confident99 Ų9970.6 Ų70.639%0.38836%0.36SS..THydrogen-bonded Turntrans-107.812.3-171.1-50.9-67.2000113.2M105 I136 S182 H186 L187 K188M105-Y184 HydrophobicContact CG-CG 4.43Å; M105-Y184 HydrophobicContact SD-CD1 4.16Å; M105-Y184 HydrophobicContact SD-CD2 4.3Å; M105-Y184 HydrophobicContact SD-CG 3.87Å; I136-Y184 HydrophobicContact CD1-CD2 3.31Å; I136-Y184 HydrophobicContact CD1-CE2 3.57Å; I136-Y184 HydrophobicContact CD1-CG 4.33Å; S182-Y184 PolarHBondContact O-N 2.98Å; S182-Y184 PolarHBondContact OG-N 3.45Å; Y184-H186 PolarHBondContact O-N 3.35Å; Y184-H186 VanDerWaalsContact O-N 3.14Å; Y184-L187 HydrophobicContact CD1-CD1 3.93Å; Y184-L187 WeakPolarHBondContact O-CA 3.44Å; Y184-L187 WeakPolarHBondContact O-CB 3.43Å; Y184-L187 PolarHBondContact O-N 3.28Å; Y184-K188 PolarHBondContact O-N 3.48Å
185E81.9Confident89.2Confident107 Ų10772.3 Ų72.350%0.537%0.37SS..G310 helixtrans-55.9-34.7-178.7-164.160.2-153.900112.2L187 K188E185-L187 PolarHBondContact O-N 3.2Å; E185-K188 PolarHBondContact O-N 3.34Å; E185-K188 IonicContact OE1-NZ 3.56Å; E185-K188 WeakPolarHBondContact OE2-CD 3.37Å; E185-K188 VanDerWaalsContact OE2-CE 3.27Å; E185-K188 WeakPolarHBondContact OE2-CE 3.28Å; E185-K188 IonicContact OE2-NZ 2.71Å; E185-K188 PolarHBondContact OE2-NZ 3.25Å
186H84.7Confident88.6Confident145 Ų14577.8 Ų77.867%0.67140%0.398SS*.G310 helixtrans-72-6.7175.468.1-80.5000114.8P183 Y184P183-H186 PolarHBondContact O-CE1 3.45Å; P183-H186 PolarHBondContact O-ND1 3.16Å; P183-H186 VanDerWaalsContact O-ND1 3.15Å; Y184-H186 PolarHBondContact O-N 3.35Å; Y184-H186 VanDerWaalsContact O-N 3.14Å
187L84.6Confident87.8Confident74 Ų7483.3 Ų83.339%0.38743%0.425SS..G310 helixtrans-110-6.8179-60-179000113.2K104 M105 Y184 E185K104-L187 WeakPolarHBondContact CE-O 3.37Å; K104-L187 PolarHBondContact NZ-O 3.48Å; M105-L187 HydrophobicContact CG-CB 3.97Å; Y184-L187 HydrophobicContact CD1-CD1 3.93Å; Y184-L187 WeakPolarHBondContact O-CA 3.44Å; Y184-L187 WeakPolarHBondContact O-CB 3.43Å; Y184-L187 PolarHBondContact O-N 3.28Å; E185-L187 PolarHBondContact O-N 3.2Å
188K75.4Confident87.1Confident98 Ų9885.3 Ų85.343%0.42643%0.425SS..  trans-65.90170-71.2-179.4179167.70108.3M105 Y184 E185M105-K188 HydrophobicContact CB-CG 4.01Å; Y184-K188 PolarHBondContact O-N 3.48Å; E185-K188 PolarHBondContact O-N 3.34Å; E185-K188 IonicContact OE1-NZ 3.56Å; E185-K188 WeakPolarHBondContact OE2-CD 3.37Å; E185-K188 VanDerWaalsContact OE2-CE 3.27Å; E185-K188 WeakPolarHBondContact OE2-CE 3.28Å; E185-K188 IonicContact OE2-NZ 2.71Å; E185-K188 PolarHBondContact OE2-NZ 3.25Å

Retrieved 188 of 188 residues in 44.7 ms (Link to these results)

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