A0A077Z8L3_TRITR Loading...

Oxaloacetate tautomerase FAHD1, mitochondrial

AlphaFold DB , UniProt , Accession A0A077Z8L3, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 217 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
1M59.7Low88.6Confident162 Ų16285.4 Ų85.480%0.79841%0.411SS*.  0134.20-111.7167.2-176.400108Y3 K77M1-Y3 HydrophobicContact CB-CD1 4.13Å; M1-Y3 HydrophobicContact CB-CE1 3.62Å; M1-Y3 HydrophobicContact CB-CE2 4.13Å; M1-Y3 HydrophobicContact CG-CE1 4.26Å; M1-Y3 PolarHBondContact O-N 3.29Å; M1-Y3 HydrophobicContact SD-CE1 3.91Å; M1-K77 HydrophobicContact CE-CD 3.94Å; M1-K77 HydrophobicContact SD-CD 4.12Å
2N71.8Confident89.3Confident149 Ų14987.3 Ų87.380%0.79741%0.413SS*.  trans-83.594173.9-1736000108.7A4N2-A4 PolarHBondContact O-N 3.43Å
3Y83.6Confident89.9Confident52 Ų5281.3 Ų81.320%0.20439%0.388CS..  trans-76.953.7180-62.5-56.4000112M1 K5 A6 K7 G76 A92M1-Y3 HydrophobicContact CB-CD1 4.13Å; M1-Y3 HydrophobicContact CB-CE1 3.62Å; M1-Y3 HydrophobicContact CB-CE2 4.13Å; M1-Y3 HydrophobicContact CG-CE1 4.26Å; M1-Y3 PolarHBondContact O-N 3.29Å; M1-Y3 HydrophobicContact SD-CE1 3.91Å; Y3-K5 VanDerWaalsContact C-N 3.33Å; Y3-K5 PolarHBondContact O-N 3.42Å; Y3-A6 PolarHBondContact O-N 3.44Å; Y3-K7 WeakPolarHBondContact O-CB 3.4Å; Y3-K7 PolarHBondContact O-N 3.4Å; Y3-G76 WeakPolarHBondContact CD1-O 3.48Å; Y3-A92 HydrophobicContact CD1-CB 3.71Å; Y3-A92 HydrophobicContact CD2-CB 3.81Å; Y3-A92 HydrophobicContact CE1-CB 4.02Å; Y3-A92 HydrophobicContact CE2-CB 4.09Å; Y3-A92 HydrophobicContact CG-CB 3.61Å
4A86.9Confident90.5Very high49 Ų4985.6 Ų85.641%0.40540%0.404SS..THydrogen-bonded Turntrans-61.9-39.4-169.400000112.4N2 N8N2-A4 PolarHBondContact O-N 3.43Å; A4-N8 PolarHBondContact O-ND2 3.28Å
5K93.3Very high91Very high107 Ų10782.6 Ų82.647%0.46539%0.389SS..THydrogen-bonded Turntrans-80-41.2176.1-61176.9-178.3171.80110.9Y3 K7 N8 F9 Y12 E181Y3-K5 VanDerWaalsContact C-N 3.33Å; Y3-K5 PolarHBondContact O-N 3.42Å; K5-K7 VanDerWaalsContact C-N 3.34Å; K5-K7 PolarHBondContact O-N 3.14Å; K5-N8 CarbonylContact O-C 3.59Å; K5-N8 WeakPolarHBondContact O-CA 3.48Å; K5-N8 PolarHBondContact O-N 2.93Å; K5-F9 PolarHBondContact O-N 3.01Å; K5-F9 VanDerWaalsContact O-N 3.1Å; K5-Y12 HydrophobicContact CB-CD2 4.35Å; K5-Y12 HydrophobicContact CB-CG 4.23Å; K5-Y12 HydrophobicContact CG-CD2 4.46Å; K5-Y12 HydrophobicContact CG-CG 4.19Å; K5-E181 HydrophobicContact CB-CG 3.94Å; K5-E181 WeakPolarHBondContact CB-OE1 2.9Å; K5-E181 PolarHBondContact N-OE1 2.95Å; K5-E181 VanDerWaalsContact N-OE1 3.09Å
6A95.4Very high91.5Very high0 Ų077.4 Ų77.40%037%0.365CS..G310 helixtrans-61.9-39.3-178.400000112.6Y3 N8 F9 V74 A92 F131 E181Y3-A6 PolarHBondContact O-N 3.44Å; A6-N8 PolarHBondContact O-N 2.84Å; A6-N8 VanDerWaalsContact O-N 3.17Å; A6-F9 WeakPolarHBondContact O-CB 3.23Å; A6-F9 PolarHBondContact O-N 3.06Å; A6-F9 VanDerWaalsContact O-N 3.12Å; A6-V74 HydrophobicContact CB-CG1 4Å; A6-A92 HydrophobicContact CB-CB 3.59Å; A6-F131 HydrophobicContact CB-CE2 4.49Å; A6-F131 WeakPolarHBondContact O-CD2 3.19Å; A6-E181 HydrophobicContact CB-CG 4.09Å; A6-E181 PolarHBondContact N-OE1 3.24Å
7K96.1Very high91.9Very high104 Ų10473.3 Ų73.345%0.45235%0.346SS..G310 helixtrans-58.7-29.7173.1-175.5-179.2-176.1168.60112.7Y3 K5 F131 Y133Y3-K7 WeakPolarHBondContact O-CB 3.4Å; Y3-K7 PolarHBondContact O-N 3.4Å; K5-K7 VanDerWaalsContact C-N 3.34Å; K5-K7 PolarHBondContact O-N 3.14Å; K7-F131 HydrophobicContact CB-CD1 4.44Å; K7-F131 HydrophobicContact CG-CD1 4.26Å; K7-F131 HydrophobicContact CG-CG 4.5Å; K7-Y133 WeakPolarHBondContact CD-OH 3.46Å; K7-Y133 PolarHBondContact NZ-OH 3.47Å
8N96.6Very high92.3Very high75 Ų7569.2 Ų69.240%0.40133%0.327SS..G310 helixtrans-110.135.8-179.9-64.2-71.4000111A4 K5 A6 R10 K11 Y12A4-N8 PolarHBondContact O-ND2 3.28Å; K5-N8 CarbonylContact O-C 3.59Å; K5-N8 WeakPolarHBondContact O-CA 3.48Å; K5-N8 PolarHBondContact O-N 2.93Å; A6-N8 PolarHBondContact O-N 2.84Å; A6-N8 VanDerWaalsContact O-N 3.17Å; N8-R10 PolarHBondContact O-N 3Å; N8-R10 VanDerWaalsContact O-N 3.08Å; N8-K11 PolarHBondContact O-N 3.14Å; N8-Y12 HydrophobicContact CB-CD2 3.62Å; N8-Y12 HydrophobicContact CB-CE2 3.79Å; N8-Y12 PolarHBondContact O-N 3.27Å; N8-Y12 VanDerWaalsContact O-N 3.15Å
9F97.9Very high92.6Very high1 Ų165.7 Ų65.70%0.00431%0.31CS..Hα-helixtrans-52.3-34.1-172.867.4-87.7000113.8K5 A6 K11 Y12 G13 F49 V74 T95 V128 F131 G182 V184K5-F9 PolarHBondContact O-N 3.01Å; K5-F9 VanDerWaalsContact O-N 3.1Å; A6-F9 WeakPolarHBondContact O-CB 3.23Å; A6-F9 PolarHBondContact O-N 3.06Å; A6-F9 VanDerWaalsContact O-N 3.12Å; F9-K11 PolarHBondContact O-N 2.83Å; F9-Y12 PolarHBondContact O-N 3.06Å; F9-G13 VanDerWaalsContact O-CA 3.24Å; F9-G13 WeakPolarHBondContact O-CA 3.47Å; F9-G13 PolarHBondContact O-N 3Å; F9-F49 HydrophobicContact CD2-CE1 4.18Å; F9-F49 HydrophobicContact CD2-CE2 4.14Å; F9-F49 AromaticContact CD2-CZ 3.76Å; F9-F49 HydrophobicContact CD2-CZ 3.76Å; F9-F49 HydrophobicContact CE2-CD1 4.3Å; F9-F49 AromaticContact CE2-CE1 3.75Å; F9-F49 HydrophobicContact CE2-CE1 3.75Å; F9-F49 HydrophobicContact CE2-CE2 4.47Å; F9-F49 AromaticContact CE2-CZ 3.84Å; F9-F49 HydrophobicContact CE2-CZ 3.84Å; F9-V74 HydrophobicContact CB-CG1 3.81Å; F9-V74 HydrophobicContact CD1-CG1 4.35Å; F9-V74 HydrophobicContact CD1-CG2 4.13Å; F9-V74 HydrophobicContact CE1-CG2 4.42Å; F9-V74 HydrophobicContact CG-CG1 4.21Å; F9-V74 HydrophobicContact CG-CG2 4.32Å; F9-T95 HydrophobicContact CE2-CG2 4.23Å; F9-T95 HydrophobicContact CZ-CG2 3.86Å; F9-V128 HydrophobicContact CE2-CB 4.38Å; F9-V128 HydrophobicContact CE2-CG1 4.4Å; F9-V128 HydrophobicContact CE2-CG2 4Å; F9-V128 HydrophobicContact CZ-CB 4.19Å; F9-V128 HydrophobicContact CZ-CG2 3.94Å; F9-F131 HydrophobicContact CD1-CB 4.46Å; F9-F131 HydrophobicContact CD1-CD2 4.1Å; F9-F131 HydrophobicContact CE1-CB 4.24Å; F9-F131 HydrophobicContact CE1-CD2 4.43Å; F9-G182 WeakPolarHBondContact CB-O 3.06Å; F9-V184 HydrophobicContact CB-CG2 4.28Å; F9-V184 HydrophobicContact CD2-CG2 3.4Å; F9-V184 VanDerWaalsContact CD2-CG2 3.4Å; F9-V184 HydrophobicContact CE2-CG2 3.96Å; F9-V184 HydrophobicContact CG-CG2 4.05Å
10R97.3Very high92.6Very high80 Ų8063.5 Ų63.530%0.30230%0.3SS..Hα-helixtrans-58.7-31.2176.6-62.4171.1-66-173.617.3113N8 F49 E51 V128N8-R10 PolarHBondContact O-N 3Å; N8-R10 VanDerWaalsContact O-N 3.08Å; R10-F49 HydrophobicContact CB-CB 4.49Å; R10-F49 HydrophobicContact CB-CD2 4.45Å; R10-F49 HydrophobicContact CG-CB 4.38Å; R10-F49 HydrophobicContact CG-CD1 4.49Å; R10-F49 HydrophobicContact CG-CD2 4.48Å; R10-F49 HydrophobicContact CG-CG 4.24Å; R10-E51 IonicContact CZ-OE2 3.29Å; R10-E51 IonicContact NH1-OE2 2.85Å; R10-E51 PolarHBondContact NH1-OE2 3.49Å; R10-E51 IonicContact NH2-OE2 3.38Å; R10-E51 PolarHBondContact NH2-OE2 3.19Å; R10-V128 HydrophobicContact CG-CG2 3.89Å
11K96.4Very high92.6Very high160 Ų16063 Ų6370%0.69630%0.295SS*.Hα-helixtrans-94-36.3-179.6-174.7173.4-176.9175.30113.2N8 F9N8-K11 PolarHBondContact O-N 3.14Å; F9-K11 PolarHBondContact O-N 2.83Å
12Y96.8Very high94.3Very high109 Ų10955.2 Ų55.243%0.42726%0.257SS..Hα-helixtrans-113.3-15.9-170.3-62.8-70.3000115K5 N8 F9K5-Y12 HydrophobicContact CB-CD2 4.35Å; K5-Y12 HydrophobicContact CB-CG 4.23Å; K5-Y12 HydrophobicContact CG-CD2 4.46Å; K5-Y12 HydrophobicContact CG-CG 4.19Å; N8-Y12 HydrophobicContact CB-CD2 3.62Å; N8-Y12 HydrophobicContact CB-CE2 3.79Å; N8-Y12 PolarHBondContact O-N 3.27Å; N8-Y12 VanDerWaalsContact O-N 3.15Å; F9-Y12 PolarHBondContact O-N 3.06Å
13G97Very high95.5Very high9 Ų948.1 Ų48.19%0.09322%0.219CC..  trans-58.4142.2172.700000109.9F9 T46 G182F9-G13 VanDerWaalsContact O-CA 3.24Å; F9-G13 WeakPolarHBondContact O-CA 3.47Å; F9-G13 PolarHBondContact O-N 3Å; G13-T46 WeakPolarHBondContact O-CG2 3.45Å; G13-G182 VanDerWaalsContact CA-C 3.49Å; G13-G182 WeakPolarHBondContact CA-O 3.48Å
14K97.9Very high95.6Very high142 Ų14253.1 Ų53.162%0.61724%0.238SC*.  trans-101.5-24.4-175.2-63.1-179.6-177.6173.20112T46 E180 D183K14-T46 WeakPolarHBondContact O-CG2 3.39Å; K14-E180 HydrophobicContact CD-CB 4.24Å; K14-E180 HydrophobicContact CD-CG 4.18Å; K14-D183 WeakPolarHBondContact CA-OD1 3.35Å; K14-D183 WeakPolarHBondContact CB-OD1 3.38Å; K14-D183 PolarHBondContact N-OD1 3.21Å
15K98.4Very high95.6Very high40 Ų4053.9 Ų53.917%0.17424%0.235CC..  trans-153.4158.7178.256178.1177.5-68.40112.6V17 V177 T178 D183 V184K15-V17 HydrophobicContact CD-CG2 4.1Å; K15-V17 HydrophobicContact CG-CG2 4.44Å; K15-V177 HydrophobicContact CD-CG1 4.49Å; K15-T178 WeakPolarHBondContact CE-O 3.42Å; K15-T178 PolarHBondContact NZ-O 2.82Å; K15-D183 VanDerWaalsContact CE-OD2 3.27Å; K15-D183 WeakPolarHBondContact CE-OD2 3.35Å; K15-D183 HydrophobicContact CG-CB 4.23Å; K15-D183 VanDerWaalsContact CG-CG 3.48Å; K15-D183 WeakPolarHBondContact CG-OD1 3.28Å; K15-D183 WeakPolarHBondContact CG-OD2 3.28Å; K15-D183 PolarHBondContact N-OD1 3.09Å; K15-D183 IonicContact NZ-OD2 2.96Å; K15-D183 PolarHBondContact NZ-OD2 2.96Å; K15-V184 PolarHBondContact O-N 3.42Å
16I98.8Very high95.2Very high0 Ų049.3 Ų49.30%022%0.215CC..EExtended strand (participates in β ladder)trans-116.6117.5169.2-49.2173.2000106.3L43 K44 P45 A48 F49 C126 V184 L186I16-L43 WeakPolarHBondContact O-CA 3.42Å; I16-L43 WeakPolarHBondContact O-CD2 3.44Å; I16-K44 HydrophobicContact CB-CB 3.97Å; I16-K44 HydrophobicContact CD1-CB 4.06Å; I16-K44 HydrophobicContact CG2-CB 4.26Å; I16-K44 HydrophobicContact CG2-CD 4.38Å; I16-K44 PolarHBondContact N-O 3.24Å; I16-K44 PolarHBondContact O-N 3.35Å; I16-P45 WeakPolarHBondContact CD1-O 3.3Å; I16-A48 HydrophobicContact CD1-CB 4.46Å; I16-F49 HydrophobicContact CD1-CD1 3.9Å; I16-F49 HydrophobicContact CD1-CD2 3.91Å; I16-F49 HydrophobicContact CD1-CE1 3.51Å; I16-F49 HydrophobicContact CD1-CE2 3.55Å; I16-F49 HydrophobicContact CD1-CG 4.08Å; I16-F49 HydrophobicContact CD1-CZ 3.34Å; I16-F49 HydrophobicContact CG1-CD2 4.47Å; I16-F49 HydrophobicContact CG1-CE1 4.05Å; I16-F49 HydrophobicContact CG1-CE2 3.66Å; I16-F49 HydrophobicContact CG1-CZ 3.42Å; I16-F49 VanDerWaalsContact CG1-CZ 3.42Å; I16-C126 HydrophobicContact CD1-CB 4.03Å; I16-V184 CarbonylContact C-O 3.57Å; I16-V184 WeakPolarHBondContact CA-O 3.47Å; I16-L186 HydrophobicContact CG2-CD1 4.06Å; I16-L186 HydrophobicContact CG2-CG 3.91Å
17V98.7Very high94.5Very high7 Ų749.4 Ų49.44%0.04222%0.216CC..EExtended strand (participates in β ladder)trans-102.6134.2173.2-173.60000107.1K15 F41 L43 I173 L179 V184 L185 L186K15-V17 HydrophobicContact CD-CG2 4.1Å; K15-V17 HydrophobicContact CG-CG2 4.44Å; V17-F41 HydrophobicContact CG1-CB 4.04Å; V17-F41 HydrophobicContact CG1-CD1 3.66Å; V17-F41 HydrophobicContact CG1-CE1 4.43Å; V17-F41 HydrophobicContact CG1-CG 4.03Å; V17-L43 HydrophobicContact CB-CD2 4.43Å; V17-L43 HydrophobicContact CG2-CD2 3.85Å; V17-I173 HydrophobicContact CG1-CD1 3.92Å; V17-I173 HydrophobicContact CG1-CG1 4.37Å; V17-L179 HydrophobicContact CG2-CD2 4.24Å; V17-V184 PolarHBondContact N-O 3.01Å; V17-L185 HydrophobicContact CB-CD1 4.46Å; V17-L185 HydrophobicContact CG1-CD1 4.45Å; V17-L185 CarbonylContact O-C 3.57Å; V17-L185 WeakPolarHBondContact O-CA 3.39Å; V17-L186 PolarHBondContact O-N 3.18Å
18A98.6Very high93.9Very high0 Ų047.5 Ų47.50%022%0.22CC..EExtended strand (participates in β ladder)trans-131.9139.1-179.600000110.1F41 F42 L186A18-F41 CarbonylContact O-C 3.45Å; A18-F41 VanDerWaalsContact O-CA 3.24Å; A18-F41 WeakPolarHBondContact O-CA 3.41Å; A18-F42 HydrophobicContact CB-CD1 4.14Å; A18-F42 HydrophobicContact CB-CD2 4.31Å; A18-F42 HydrophobicContact CB-CE1 3.44Å; A18-F42 VanDerWaalsContact CB-CE1 3.44Å; A18-F42 HydrophobicContact CB-CE2 3.63Å; A18-F42 HydrophobicContact CB-CZ 3.14Å; A18-F42 PolarHBondContact N-O 3.29Å; A18-F42 WeakPolarHBondContact O-CD1 3.38Å; A18-F42 PolarHBondContact O-N 3.13Å; A18-L186 WeakPolarHBondContact CA-O 3.16Å; A18-L186 HydrophobicContact CB-CB 3.83Å; A18-L186 HydrophobicContact CB-CD1 4.19Å; A18-L186 HydrophobicContact CB-CG 4.25Å
19V98Very high93.3Very high2 Ų247.9 Ų47.91%0.01222%0.219CC..EExtended strand (participates in β ladder)trans-96.9136.5-179.267.20000111.1N22 P39 I40 F41 L169 L186 T187V19-N22 HydrophobicContact CG1-CB 3.81Å; V19-P39 HydrophobicContact CG2-CB 3.98Å; V19-I40 WeakPolarHBondContact CA-O 3.28Å; V19-F41 HydrophobicContact CB-CD1 3.93Å; V19-F41 HydrophobicContact CB-CE1 3.76Å; V19-F41 HydrophobicContact CG2-CD1 4.29Å; V19-F41 HydrophobicContact CG2-CE1 3.97Å; V19-F41 HydrophobicContact CG2-CZ 4.5Å; V19-L169 HydrophobicContact CB-CD2 4.1Å; V19-L169 HydrophobicContact CG1-CD1 4Å; V19-L169 HydrophobicContact CG1-CD2 4.21Å; V19-L169 HydrophobicContact CG2-CD2 3.77Å; V19-L186 PolarHBondContact N-O 2.76Å; V19-T187 WeakPolarHBondContact CG1-O 3.38Å
20L93.7Very high92.6Very high22 Ų2251.2 Ų51.212%0.11524%0.235CC..EExtended strand (participates in β ladder)trans-84.6143.1172.5-62175.1000110.9N22 I40 F42 W116L20-N22 PolarHBondContact O-N 3.46Å; L20-I40 HydrophobicContact CB-CB 4.33Å; L20-I40 HydrophobicContact CD1-CB 4.3Å; L20-I40 HydrophobicContact CD1-CG2 3.82Å; L20-I40 PolarHBondContact N-O 2.96Å; L20-F42 HydrophobicContact CD1-CD1 4.41Å; L20-F42 HydrophobicContact CD2-CD1 3.54Å; L20-F42 HydrophobicContact CD2-CE1 3.42Å; L20-F42 VanDerWaalsContact CD2-CE1 3.42Å; L20-F42 HydrophobicContact CG-CD1 3.76Å; L20-F42 HydrophobicContact CG-CE1 4.03Å; L20-W116 HydrophobicContact CD1-CE3 4.09Å; L20-W116 HydrophobicContact CD1-CH2 3.42Å; L20-W116 VanDerWaalsContact CD1-CH2 3.42Å; L20-W116 HydrophobicContact CD1-CZ2 4.39Å; L20-W116 HydrophobicContact CD1-CZ3 3.27Å; L20-W116 HydrophobicContact CD2-CE3 4.17Å; L20-W116 HydrophobicContact CD2-CH2 4.25Å; L20-W116 HydrophobicContact CD2-CZ3 3.41Å; L20-W116 VanDerWaalsContact CD2-CZ3 3.41Å; L20-W116 HydrophobicContact CG-CH2 4.46Å; L20-W116 HydrophobicContact CG-CZ3 3.97Å
21R91.1Very high91.8Very high52 Ų5250.2 Ų50.220%0.19625%0.251CS..  trans53.856.6164.5-56.9175.158.9-165-10.9111.9Q32 T34 M35R21-Q32 VanDerWaalsContact CZ-CB 3.44Å; R21-Q32 VanDerWaalsContact NH1-OE1 3.15Å; R21-T34 PolarHBondContact NH2-O 3.25Å; R21-M35 WeakPolarHBondContact O-CE 3.39Å
22N97Very high91Very high0 Ų046.8 Ų46.80%024%0.237CC..  trans-98.4-1.3176.3-15829.3000113.5V19 L20 M162 F163 F164 T187V19-N22 HydrophobicContact CG1-CB 3.81Å; L20-N22 PolarHBondContact O-N 3.46Å; N22-M162 CarbonylContact O-C 3.52Å; N22-M162 VanDerWaalsContact O-CA 3.26Å; N22-M162 WeakPolarHBondContact O-CA 3.39Å; N22-F163 PolarHBondContact O-N 2.73Å; N22-F163 PolarHBondContact OD1-N 2.65Å; N22-F164 PolarHBondContact ND2-O 3.27Å; N22-F164 WeakPolarHBondContact OD1-CA 3.33Å; N22-F164 WeakPolarHBondContact OD1-CB 3.49Å; N22-F164 WeakPolarHBondContact OD1-CD2 3.46Å; N22-F164 PolarHBondContact OD1-N 3.17Å; N22-F164 PolarHBondContact OD1-O 2.98Å; N22-T187 WeakPolarHBondContact CB-O 3.29Å; N22-T187 PolarHBondContact ND2-O 3.27Å
23Y95.3Very high90Very high0 Ų050.9 Ų50.90%026%0.26CS..BIsolated β-bridgetrans-120.5131.8173.2-72.6-104.5000109.3D25 H26 A27 N158 N161 M162 G188 T189 P190Y23-D25 VanDerWaalsContact CB-OD1 3.29Å; Y23-D25 WeakPolarHBondContact CB-OD1 3.42Å; Y23-H26 PolarHBondContact O-N 3.08Å; Y23-A27 PolarHBondContact O-N 2.95Å; Y23-N158 WeakPolarHBondContact CE1-O 3.08Å; Y23-N161 HydrophobicContact CD1-CB 4.06Å; Y23-N161 HydrophobicContact CE1-CB 4.24Å; Y23-M162 HydrophobicContact CE1-CG 4.33Å; Y23-M162 HydrophobicContact CE2-CE 4.24Å; Y23-M162 HydrophobicContact CE2-CG 3.8Å; Y23-M162 VanDerWaalsContact OH-CE 3.24Å; Y23-M162 WeakPolarHBondContact OH-CE 3.38Å; Y23-G188 WeakPolarHBondContact CE2-O 3.44Å; Y23-T189 WeakPolarHBondContact CB-O 3.27Å; Y23-T189 VanDerWaalsContact CD2-C 3.48Å; Y23-T189 WeakPolarHBondContact CD2-O 3.43Å; Y23-P190 HydrophobicContact CD1-CB 3.97Å; Y23-P190 HydrophobicContact CE1-CB 4.22Å; Y23-P190 HydrophobicContact CG-CB 4.37Å
24R87.2Confident89.5Confident156 Ų15655.4 Ų55.459%0.58929%0.286SS*.Hα-helixtrans-68.1-39.9-173.7-69.9-177.6-179.2-97.912.1112.8A27 A28 M35 F163R24-A27 PolarHBondContact O-N 3.08Å; R24-A28 WeakPolarHBondContact O-CB 3.5Å; R24-A28 PolarHBondContact O-N 2.72Å; R24-M35 HydrophobicContact CG-CE 4.41Å; R24-M35 HydrophobicContact CG-CG 4.12Å; R24-M35 HydrophobicContact CG-SD 4.18Å; R24-F163 HydrophobicContact CG-CD2 4.37Å; R24-F163 VanDerWaalsContact NH2-CE2 3.27Å
25D85.8Confident89.2Confident65 Ų6550 Ų5035%0.34826%0.263SS..Hα-helixtrans-62.7-44176.360.2-27.4000111.3Y23 A28 E29 A191Y23-D25 VanDerWaalsContact CB-OD1 3.29Å; Y23-D25 WeakPolarHBondContact CB-OD1 3.42Å; D25-A28 PolarHBondContact O-N 3.34Å; D25-E29 WeakPolarHBondContact O-CB 3.35Å; D25-E29 PolarHBondContact O-N 2.86Å; D25-A191 HydrophobicContact CB-CB 3.96Å; D25-A191 WeakPolarHBondContact OD2-CB 3.43Å; D25-A191 PolarHBondContact OD2-N 3.3Å; D25-A191 VanDerWaalsContact OD2-N 3.17Å
26H84.6Confident88.8Confident12 Ų1249 Ų496%0.05626%0.261CS..Hα-helixtrans-64.5-40.8173.8-178.853.7000112.1Y23 A28 E29 M30 T189Y23-H26 PolarHBondContact O-N 3.08Å; H26-A28 VanDerWaalsContact C-N 3.31Å; H26-A28 PolarHBondContact O-N 3.39Å; H26-E29 IonicContact CE1-OE2 3.58Å; H26-E29 IonicContact ND1-OE2 2.87Å; H26-E29 PolarHBondContact ND1-OE2 3.48Å; H26-E29 WeakPolarHBondContact O-CB 3.28Å; H26-E29 PolarHBondContact O-N 3.02Å; H26-M30 WeakPolarHBondContact O-CG 3.26Å; H26-M30 PolarHBondContact O-N 2.79Å; H26-T189 VanDerWaalsContact CB-O 3.25Å; H26-T189 WeakPolarHBondContact CB-O 3.34Å
27A81.3Confident88.5Confident1 Ų154.2 Ų54.21%0.00830%0.297CS..Hα-helixtrans-59.8-43.6174.200000111.6Y23 R24 M30 G31 Q32 M35Y23-A27 PolarHBondContact O-N 2.95Å; R24-A27 PolarHBondContact O-N 3.08Å; A27-M30 PolarHBondContact O-N 3.09Å; A27-G31 PolarHBondContact O-N 3.1Å; A27-Q32 CarbonylContact C-O 3.54Å; A27-Q32 HydrophobicContact CB-CB 4.39Å; A27-Q32 WeakPolarHBondContact O-CA 3.43Å; A27-Q32 VanDerWaalsContact O-CB 3.27Å; A27-Q32 WeakPolarHBondContact O-CB 3.5Å; A27-Q32 PolarHBondContact O-N 3.27Å; A27-M35 HydrophobicContact CB-SD 3.56Å; A27-M35 VanDerWaalsContact CB-SD 3.56Å
28A82.9Confident88.4Confident65 Ų6557.6 Ų57.654%0.53732%0.315SS..Hα-helixtrans-64.3-41.7176.600000112.4R24 D25 H26 M30 G31R24-A28 WeakPolarHBondContact O-CB 3.5Å; R24-A28 PolarHBondContact O-N 2.72Å; D25-A28 PolarHBondContact O-N 3.34Å; H26-A28 VanDerWaalsContact C-N 3.31Å; H26-A28 PolarHBondContact O-N 3.39Å; A28-M30 VanDerWaalsContact C-N 3.25Å; A28-M30 PolarHBondContact O-N 2.74Å; A28-G31 PolarHBondContact O-N 3.46Å
29E85.3Confident88.3Confident83 Ų8357.9 Ų57.939%0.38832%0.317SS..Hα-helixtrans-57.2-38.2174.4-176.9-173.7-128.400111.9D25 H26 G31 A191 G192D25-E29 WeakPolarHBondContact O-CB 3.35Å; D25-E29 PolarHBondContact O-N 2.86Å; H26-E29 IonicContact CE1-OE2 3.58Å; H26-E29 IonicContact ND1-OE2 2.87Å; H26-E29 PolarHBondContact ND1-OE2 3.48Å; H26-E29 WeakPolarHBondContact O-CB 3.28Å; H26-E29 PolarHBondContact O-N 3.02Å; E29-G31 PolarHBondContact O-N 3.37Å; E29-A191 HydrophobicContact CB-CB 4.48Å; E29-G192 VanDerWaalsContact OE1-CA 3.28Å; E29-G192 WeakPolarHBondContact OE1-CA 3.3Å; E29-G192 PolarHBondContact OE1-N 3Å; E29-G192 PolarHBondContact OE2-N 3.19Å
30M81.8Confident88.2Confident70 Ų7061.6 Ų61.635%0.34534%0.336SS..THydrogen-bonded Turntrans-81.913176.3-61.3-65.9109.900113.5H26 A27 A28 Q32 V193H26-M30 WeakPolarHBondContact O-CG 3.26Å; H26-M30 PolarHBondContact O-N 2.79Å; A27-M30 PolarHBondContact O-N 3.09Å; A28-M30 VanDerWaalsContact C-N 3.25Å; A28-M30 PolarHBondContact O-N 2.74Å; M30-Q32 VanDerWaalsContact C-N 3.28Å; M30-Q32 HydrophobicContact CB-CG 4.43Å; M30-Q32 PolarHBondContact O-N 2.83Å; M30-V193 HydrophobicContact CE-CG2 3.5Å
31G81.3Confident88.4Confident60 Ų6063.3 Ų63.362%0.61934%0.342SS*.THydrogen-bonded Turntrans72.415.617900000114.5A27 A28 E29A27-G31 PolarHBondContact O-N 3.1Å; A28-G31 PolarHBondContact O-N 3.46Å; E29-G31 PolarHBondContact O-N 3.37Å
32Q80.2Confident88.7Confident88 Ų8861.9 Ų61.941%0.41134%0.338SS..  trans-99.6114.2-177.8-55.7-71.9-48.300111.2R21 A27 M30R21-Q32 VanDerWaalsContact CZ-CB 3.44Å; R21-Q32 VanDerWaalsContact NH1-OE1 3.15Å; A27-Q32 CarbonylContact C-O 3.54Å; A27-Q32 HydrophobicContact CB-CB 4.39Å; A27-Q32 WeakPolarHBondContact O-CA 3.43Å; A27-Q32 VanDerWaalsContact O-CB 3.27Å; A27-Q32 WeakPolarHBondContact O-CB 3.5Å; A27-Q32 PolarHBondContact O-N 3.27Å; M30-Q32 VanDerWaalsContact C-N 3.28Å; M30-Q32 HydrophobicContact CB-CG 4.43Å; M30-Q32 PolarHBondContact O-N 2.83Å
33Q75.7Confident88.8Confident194 Ų19466.9 Ų66.991%0.90736%0.364SS*.  trans-82.7-27.3-175.2-63.8-177-2.100113.9
34T86.5Confident89Confident104 Ų10467 Ų6764%0.63837%0.365SS*.SBendtrans-117.2122.6-17356.70000111.2R21R21-T34 PolarHBondContact NH2-O 3.25Å
35M91Very high89.5Confident30 Ų3061.2 Ų61.215%0.14835%0.347CS..  trans-62.9146.2170.2-61.2-57.6-76.400110.6R21 R24 A27 F163R21-M35 WeakPolarHBondContact O-CE 3.39Å; R24-M35 HydrophobicContact CG-CE 4.41Å; R24-M35 HydrophobicContact CG-CG 4.12Å; R24-M35 HydrophobicContact CG-SD 4.18Å; A27-M35 HydrophobicContact CB-SD 3.56Å; A27-M35 VanDerWaalsContact CB-SD 3.56Å; M35-F163 HydrophobicContact CB-CD1 4.03Å; M35-F163 HydrophobicContact CB-CD2 4.13Å; M35-F163 HydrophobicContact CB-CE1 3.7Å; M35-F163 HydrophobicContact CB-CE2 3.8Å; M35-F163 HydrophobicContact CB-CG 4.24Å; M35-F163 HydrophobicContact CB-CZ 3.58Å; M35-F163 HydrophobicContact CE-CB 3.57Å; M35-F163 HydrophobicContact CE-CD1 3.98Å; M35-F163 HydrophobicContact CE-CD2 4.23Å; M35-F163 HydrophobicContact CE-CG 3.67Å; M35-F163 HydrophobicContact CG-CD1 4.41Å; M35-F163 HydrophobicContact CG-CD2 3.85Å; M35-F163 HydrophobicContact CG-CE1 4.45Å; M35-F163 HydrophobicContact CG-CE2 3.88Å; M35-F163 HydrophobicContact CG-CG 4.13Å; M35-F163 HydrophobicContact CG-CZ 4.19Å
36P89.7Confident90.1Very high19 Ų1960.8 Ų60.812%0.12335%0.347CS..  trans-65.9149.9176.931.7-36.4000110.2N38 I40 F164P36-N38 WeakPolarHBondContact CB-O 3.41Å; P36-N38 PolarHBondContact O-N 2.85Å; P36-I40 HydrophobicContact CB-CD1 3.96Å; P36-I40 HydrophobicContact CB-CG1 4.22Å; P36-I40 HydrophobicContact CG-CD1 4.36Å; P36-I40 HydrophobicContact CG-CG1 4.45Å; P36-F164 HydrophobicContact CG-CE2 4.27Å; P36-F164 WeakPolarHBondContact O-CZ 3.24Å
37S93.1Very high90.7Very high108 Ų10863.7 Ų63.776%0.75537%0.368SS*.SBendtrans-68.4-27.6177.658.20000112.6
38N95.6Very high91.5Very high78 Ų7863.6 Ų63.642%0.41737%0.368SS..SBendtrans-129.4151.5177.3-63.9-49.4000110P36 Y172P36-N38 WeakPolarHBondContact CB-O 3.41Å; P36-N38 PolarHBondContact O-N 2.85Å; N38-Y172 HydrophobicContact CB-CE2 3.76Å; N38-Y172 WeakPolarHBondContact CB-OH 3.03Å
39P96.8Very high92.3Very high6 Ų661.5 Ų61.54%0.03935%0.347CS..  trans-58.9139.4173.9-20.631.5000111.8V19 F41 F164 L169 Y172V19-P39 HydrophobicContact CG2-CB 3.98Å; P39-F41 HydrophobicContact CB-CD2 4.47Å; P39-F41 HydrophobicContact CB-CE1 4.24Å; P39-F41 HydrophobicContact CB-CE2 3.54Å; P39-F41 HydrophobicContact CB-CZ 3.4Å; P39-F41 VanDerWaalsContact CB-CZ 3.4Å; P39-F41 HydrophobicContact CG-CE2 4.46Å; P39-F41 HydrophobicContact CG-CZ 4.24Å; P39-F164 HydrophobicContact CB-CD2 4.12Å; P39-F164 HydrophobicContact CB-CE2 4.15Å; P39-F164 HydrophobicContact CG-CB 4.45Å; P39-F164 HydrophobicContact CG-CD1 3.94Å; P39-F164 HydrophobicContact CG-CD2 3.78Å; P39-F164 HydrophobicContact CG-CE1 4.04Å; P39-F164 HydrophobicContact CG-CE2 3.88Å; P39-F164 HydrophobicContact CG-CG 3.81Å; P39-F164 HydrophobicContact CG-CZ 4.01Å; P39-L169 HydrophobicContact CB-CD2 3.84Å; P39-L169 HydrophobicContact CG-CD2 3.93Å; P39-Y172 HydrophobicContact CG-CD1 4.45Å; P39-Y172 HydrophobicContact CG-CD2 4.45Å; P39-Y172 HydrophobicContact CG-CG 4.17Å
40I96Very high92.9Very high81 Ų8157.9 Ų57.942%0.41533%0.33SS..EExtended strand (participates in β ladder)trans-110.5126.2176.1-53.4173.5000107.9V19 L20 P36V19-I40 WeakPolarHBondContact CA-O 3.28Å; L20-I40 HydrophobicContact CB-CB 4.33Å; L20-I40 HydrophobicContact CD1-CB 4.3Å; L20-I40 HydrophobicContact CD1-CG2 3.82Å; L20-I40 PolarHBondContact N-O 2.96Å; P36-I40 HydrophobicContact CB-CD1 3.96Å; P36-I40 HydrophobicContact CB-CG1 4.22Å; P36-I40 HydrophobicContact CG-CD1 4.36Å; P36-I40 HydrophobicContact CG-CG1 4.45Å
41F98Very high93.7Very high57 Ų5758.7 Ų58.725%0.2533%0.333CS..EExtended strand (participates in β ladder)trans-113.3155.4-175.6-57.9-80.9000113V17 A18 V19 P39 L169 Y172 I173 L185V17-F41 HydrophobicContact CG1-CB 4.04Å; V17-F41 HydrophobicContact CG1-CD1 3.66Å; V17-F41 HydrophobicContact CG1-CE1 4.43Å; V17-F41 HydrophobicContact CG1-CG 4.03Å; A18-F41 CarbonylContact O-C 3.45Å; A18-F41 VanDerWaalsContact O-CA 3.24Å; A18-F41 WeakPolarHBondContact O-CA 3.41Å; V19-F41 HydrophobicContact CB-CD1 3.93Å; V19-F41 HydrophobicContact CB-CE1 3.76Å; V19-F41 HydrophobicContact CG2-CD1 4.29Å; V19-F41 HydrophobicContact CG2-CE1 3.97Å; V19-F41 HydrophobicContact CG2-CZ 4.5Å; P39-F41 HydrophobicContact CB-CD2 4.47Å; P39-F41 HydrophobicContact CB-CE1 4.24Å; P39-F41 HydrophobicContact CB-CE2 3.54Å; P39-F41 HydrophobicContact CB-CZ 3.4Å; P39-F41 VanDerWaalsContact CB-CZ 3.4Å; P39-F41 HydrophobicContact CG-CE2 4.46Å; P39-F41 HydrophobicContact CG-CZ 4.24Å; F41-L169 HydrophobicContact CE1-CD2 4.11Å; F41-L169 HydrophobicContact CZ-CD2 4.05Å; F41-Y172 AromaticContact CE2-CD1 3.59Å; F41-Y172 HydrophobicContact CE2-CD1 3.59Å; F41-Y172 HydrophobicContact CE2-CE1 4.03Å; F41-Y172 HydrophobicContact CZ-CD1 4.35Å; F41-I173 HydrophobicContact CD1-CD1 4.12Å; F41-I173 HydrophobicContact CD1-CG1 4.12Å; F41-I173 HydrophobicContact CD2-CG1 4.27Å; F41-I173 HydrophobicContact CE1-CD1 3.53Å; F41-I173 HydrophobicContact CE1-CG1 3.57Å; F41-I173 HydrophobicContact CE2-CG1 3.75Å; F41-I173 HydrophobicContact CG-CG1 4.43Å; F41-I173 HydrophobicContact CZ-CD1 3.82Å; F41-I173 HydrophobicContact CZ-CG1 3.35Å; F41-L185 HydrophobicContact CE1-CD1 4.27Å
42F98.3Very high94.4Very high23 Ų2361.3 Ų61.310%0.10133%0.329CS..EExtended strand (participates in β ladder)trans-136.3171.3163.565.9-79.6000109.3A18 L20 K44 D99 K120A18-F42 HydrophobicContact CB-CD1 4.14Å; A18-F42 HydrophobicContact CB-CD2 4.31Å; A18-F42 HydrophobicContact CB-CE1 3.44Å; A18-F42 VanDerWaalsContact CB-CE1 3.44Å; A18-F42 HydrophobicContact CB-CE2 3.63Å; A18-F42 HydrophobicContact CB-CZ 3.14Å; A18-F42 PolarHBondContact N-O 3.29Å; A18-F42 WeakPolarHBondContact O-CD1 3.38Å; A18-F42 PolarHBondContact O-N 3.13Å; L20-F42 HydrophobicContact CD1-CD1 4.41Å; L20-F42 HydrophobicContact CD2-CD1 3.54Å; L20-F42 HydrophobicContact CD2-CE1 3.42Å; L20-F42 VanDerWaalsContact CD2-CE1 3.42Å; L20-F42 HydrophobicContact CG-CD1 3.76Å; L20-F42 HydrophobicContact CG-CE1 4.03Å; F42-K44 HydrophobicContact CE2-CG 4.04Å; F42-D99 WeakPolarHBondContact CZ-OD2 3.45Å; F42-K120 HydrophobicContact CD2-CB 3.7Å; F42-K120 HydrophobicContact CD2-CD 4.33Å; F42-K120 HydrophobicContact CD2-CG 3.9Å; F42-K120 HydrophobicContact CE2-CB 3.57Å; F42-K120 HydrophobicContact CE2-CD 3.6Å; F42-K120 HydrophobicContact CE2-CG 3.67Å; F42-K120 HydrophobicContact CZ-CD 3.71Å; F42-K120 HydrophobicContact CZ-CG 4.17Å
43L98.4Very high95.2Very high104 Ų10460.9 Ų60.955%0.54535%0.348SS..EExtended strand (participates in β ladder)trans-113.7145.4-179.3-65.1175000110.9I16 V17I16-L43 WeakPolarHBondContact O-CA 3.42Å; I16-L43 WeakPolarHBondContact O-CD2 3.44Å; V17-L43 HydrophobicContact CB-CD2 4.43Å; V17-L43 HydrophobicContact CG2-CD2 3.85Å
44K98.7Very high96.3Very high4 Ų456.2 Ų56.22%0.01733%0.326CS..EExtended strand (participates in β ladder)trans-112144.8159-52-179.6172.4-96.60109.1I16 F42 A48 D99 M100 K120 S125 C126 L186I16-K44 HydrophobicContact CB-CB 3.97Å; I16-K44 HydrophobicContact CD1-CB 4.06Å; I16-K44 HydrophobicContact CG2-CB 4.26Å; I16-K44 HydrophobicContact CG2-CD 4.38Å; I16-K44 PolarHBondContact N-O 3.24Å; I16-K44 PolarHBondContact O-N 3.35Å; F42-K44 HydrophobicContact CE2-CG 4.04Å; K44-A48 HydrophobicContact CB-CB 4.26Å; K44-D99 WeakPolarHBondContact CE-OD1 3.17Å; K44-D99 IonicContact NZ-OD1 2.68Å; K44-D99 PolarHBondContact NZ-OD1 3.17Å; K44-M100 PolarHBondContact NZ-O 3.25Å; K44-K120 WeakPolarHBondContact CE-O 3.43Å; K44-K120 WeakPolarHBondContact CG-O 3.37Å; K44-K120 PolarHBondContact NZ-O 3.41Å; K44-S125 PolarHBondContact NZ-O 3.41Å; K44-C126 HydrophobicContact CD-CB 3.96Å; K44-L186 HydrophobicContact CD-CD1 4.26Å
45P98.4Very high96.9Very high34 Ų3452.1 Ų52.122%0.22130%0.302CS..  trans-69.8156.5173.132.2-33.8000110I16 S47 A48 F117 G121I16-P45 WeakPolarHBondContact CD1-O 3.3Å; P45-S47 PolarHBondContact O-N 3.02Å; P45-A48 HydrophobicContact CG-CB 4.29Å; P45-A48 WeakPolarHBondContact O-CB 3.43Å; P45-A48 PolarHBondContact O-N 2.78Å; P45-F117 HydrophobicContact CG-CE2 4.12Å; P45-G121 VanDerWaalsContact CD-O 3.28Å; P45-G121 WeakPolarHBondContact CD-O 3.3Å; P45-G121 WeakPolarHBondContact CG-O 3.18Å
46T98.1Very high97.3Very high56 Ų5650.7 Ų50.734%0.34430%0.295SS..G310 helixtrans-67.4-21.3177.251.40000112.7G13 K14 A48 F49G13-T46 WeakPolarHBondContact O-CG2 3.45Å; K14-T46 WeakPolarHBondContact O-CG2 3.39Å; T46-A48 PolarHBondContact O-N 3.46Å; T46-F49 WeakPolarHBondContact O-CD2 3.48Å; T46-F49 PolarHBondContact O-N 2.75Å
47S97.8Very high97.7Very high72 Ų7253.6 Ų53.650%0.50331%0.308SS..G310 helixtrans-66.8-10.7169.9600000113.8P45 F49P45-S47 PolarHBondContact O-N 3.02Å; S47-F49 VanDerWaalsContact C-N 3.29Å
48A98.6Very high97.9Very high0 Ų050 Ų500%028%0.281CS..G310 helixtrans-74-19.917500000113.2I16 K44 P45 T46 I50 T124 S125 C126I16-A48 HydrophobicContact CD1-CB 4.46Å; K44-A48 HydrophobicContact CB-CB 4.26Å; P45-A48 HydrophobicContact CG-CB 4.29Å; P45-A48 WeakPolarHBondContact O-CB 3.43Å; P45-A48 PolarHBondContact O-N 2.78Å; T46-A48 PolarHBondContact O-N 3.46Å; A48-I50 PolarHBondContact O-N 3.26Å; A48-T124 CarbonylContact O-C 3.54Å; A48-T124 WeakPolarHBondContact O-CA 3.36Å; A48-S125 VanDerWaalsContact CB-OG 3.31Å; A48-S125 WeakPolarHBondContact CB-OG 3.42Å; A48-S125 PolarHBondContact O-N 3.1Å; A48-C126 HydrophobicContact CB-CB 3.82Å; A48-C126 CarbonylContact O-C 3.55Å; A48-C126 WeakPolarHBondContact O-CA 3.38Å; A48-C126 PolarHBondContact O-N 2.96Å
49F98.7Very high98Very high21 Ų2147.2 Ų47.29%0.09227%0.268CS..EExtended strand (participates in β ladder)trans-65133.3-179.6-75.7-52.6000111.6F9 R10 I16 T46 S47 C126 V128 V184F9-F49 HydrophobicContact CD2-CE1 4.18Å; F9-F49 HydrophobicContact CD2-CE2 4.14Å; F9-F49 AromaticContact CD2-CZ 3.76Å; F9-F49 HydrophobicContact CD2-CZ 3.76Å; F9-F49 HydrophobicContact CE2-CD1 4.3Å; F9-F49 AromaticContact CE2-CE1 3.75Å; F9-F49 HydrophobicContact CE2-CE1 3.75Å; F9-F49 HydrophobicContact CE2-CE2 4.47Å; F9-F49 AromaticContact CE2-CZ 3.84Å; F9-F49 HydrophobicContact CE2-CZ 3.84Å; R10-F49 HydrophobicContact CB-CB 4.49Å; R10-F49 HydrophobicContact CB-CD2 4.45Å; R10-F49 HydrophobicContact CG-CB 4.38Å; R10-F49 HydrophobicContact CG-CD1 4.49Å; R10-F49 HydrophobicContact CG-CD2 4.48Å; R10-F49 HydrophobicContact CG-CG 4.24Å; I16-F49 HydrophobicContact CD1-CD1 3.9Å; I16-F49 HydrophobicContact CD1-CD2 3.91Å; I16-F49 HydrophobicContact CD1-CE1 3.51Å; I16-F49 HydrophobicContact CD1-CE2 3.55Å; I16-F49 HydrophobicContact CD1-CG 4.08Å; I16-F49 HydrophobicContact CD1-CZ 3.34Å; I16-F49 HydrophobicContact CG1-CD2 4.47Å; I16-F49 HydrophobicContact CG1-CE1 4.05Å; I16-F49 HydrophobicContact CG1-CE2 3.66Å; I16-F49 HydrophobicContact CG1-CZ 3.42Å; I16-F49 VanDerWaalsContact CG1-CZ 3.42Å; T46-F49 WeakPolarHBondContact O-CD2 3.48Å; T46-F49 PolarHBondContact O-N 2.75Å; S47-F49 VanDerWaalsContact C-N 3.29Å; F49-C126 WeakPolarHBondContact CA-O 3.48Å; F49-C126 HydrophobicContact CD1-CB 4.11Å; F49-C126 HydrophobicContact CE1-CB 4.49Å; F49-V128 HydrophobicContact CD1-CB 4.46Å; F49-V128 HydrophobicContact CD1-CG1 3.77Å; F49-V128 HydrophobicContact CD1-CG2 3.8Å; F49-V128 HydrophobicContact CE1-CG1 3.73Å; F49-V128 HydrophobicContact CE1-CG2 4.34Å; F49-V184 HydrophobicContact CE1-CG2 4.45Å; F49-V184 HydrophobicContact CZ-CB 4.08Å; F49-V184 HydrophobicContact CZ-CG2 3.7Å
50I98.5Very high98Very high6 Ų656.3 Ų56.33%0.03131%0.31CS..EExtended strand (participates in β ladder)trans-134.7157.3162.162.1164.4000109.7A48 E54 S55 V56 T124 C126 P127 V128 F214A48-I50 PolarHBondContact O-N 3.26Å; I50-E54 VanDerWaalsContact CA-OE2 3.25Å; I50-E54 WeakPolarHBondContact CA-OE2 3.17Å; I50-E54 HydrophobicContact CB-CB 3.96Å; I50-E54 WeakPolarHBondContact CB-OE2 3.39Å; I50-E54 HydrophobicContact CD1-CB 4.28Å; I50-E54 HydrophobicContact CG2-CB 4.35Å; I50-S55 WeakPolarHBondContact CD1-O 3.25Å; I50-V56 HydrophobicContact CD1-CG2 3.91Å; I50-T124 HydrophobicContact CG2-CG2 3.73Å; I50-C126 PolarHBondContact N-O 2.87Å; I50-P127 HydrophobicContact CD1-CB 4.21Å; I50-P127 HydrophobicContact CD1-CG 4.01Å; I50-P127 HydrophobicContact CG1-CB 3.91Å; I50-P127 HydrophobicContact CG1-CG 3.97Å; I50-V128 WeakPolarHBondContact O-CG2 3.4Å; I50-V128 PolarHBondContact O-N 3.37Å; I50-F214 HydrophobicContact CB-CE1 4.48Å; I50-F214 HydrophobicContact CD1-CD1 3.56Å; I50-F214 HydrophobicContact CD1-CE1 3.5Å; I50-F214 VanDerWaalsContact CD1-CE1 3.5Å; I50-F214 HydrophobicContact CG1-CD1 4.24Å; I50-F214 HydrophobicContact CG1-CE1 3.66Å; I50-F214 HydrophobicContact CG1-CZ 4.41Å
51E97.9Very high98.1Very high88 Ų8855.6 Ų55.641%0.41132%0.323SS..  trans-115.3165.317570.5-178150.500113R10 G53 E54 F214R10-E51 IonicContact CZ-OE2 3.29Å; R10-E51 IonicContact NH1-OE2 2.85Å; R10-E51 PolarHBondContact NH1-OE2 3.49Å; R10-E51 IonicContact NH2-OE2 3.38Å; R10-E51 PolarHBondContact NH2-OE2 3.19Å; E51-G53 PolarHBondContact O-N 3.05Å; E51-E54 PolarHBondContact N-OE2 3.47Å; E51-E54 WeakPolarHBondContact O-CB 3.49Å; E51-E54 PolarHBondContact O-N 2.93Å; E51-F214 VanDerWaalsContact C-CE1 3.4Å; E51-F214 VanDerWaalsContact C-CZ 3.46Å; E51-F214 WeakPolarHBondContact O-CE1 3.3Å
52E97Very high98.1Very high115 Ų11553.6 Ų53.654%0.53732%0.315SS..THydrogen-bonded Turntrans-53.8132178.1-177.3167.3-123.400111R213E52-R213 WeakPolarHBondContact OE1-CB 3.33Å; E52-R213 PolarHBondContact OE1-N 3.46Å
53G97.1Very high98Very high78 Ų7856 Ų5680%0.80434%0.34SS*.THydrogen-bonded Turntrans105.8-22.2-169.200000113.3E51E51-G53 PolarHBondContact O-N 3.05Å
54E98.3Very high98Very high96 Ų9655 Ų5545%0.44933%0.331SS..SBendtrans-88.1178.5167.9-59.7-177.192.400111.3I50 E51I50-E54 VanDerWaalsContact CA-OE2 3.25Å; I50-E54 WeakPolarHBondContact CA-OE2 3.17Å; I50-E54 HydrophobicContact CB-CB 3.96Å; I50-E54 WeakPolarHBondContact CB-OE2 3.39Å; I50-E54 HydrophobicContact CD1-CB 4.28Å; I50-E54 HydrophobicContact CG2-CB 4.35Å; E51-E54 PolarHBondContact N-OE2 3.47Å; E51-E54 WeakPolarHBondContact O-CB 3.49Å; E51-E54 PolarHBondContact O-N 2.93Å
55S98.5Very high98Very high19 Ų1954.9 Ų54.913%0.13333%0.331CS..EExtended strand (participates in β ladder)trans-125.9145.2-177.9-54.90000111I50 Q215 K217I50-S55 WeakPolarHBondContact CD1-O 3.25Å; S55-Q215 WeakPolarHBondContact CA-O 3.47Å; S55-Q215 WeakPolarHBondContact CB-O 3.45Å; S55-K217 VanDerWaalsContact OG-CE 3.25Å; S55-K217 WeakPolarHBondContact OG-CE 3.12Å; S55-K217 PolarHBondContact OG-NZ 3.35Å
56V98.8Very high98Very high0 Ų054.5 Ų54.50%033%0.326CS..EExtended strand (participates in β ladder)trans-78.3122.3168.9175.30000108I50 L65 M100 P127 M202 F214 Q215 V216 K217I50-V56 HydrophobicContact CD1-CG2 3.91Å; V56-L65 HydrophobicContact CG1-CD2 3.92Å; V56-M100 HydrophobicContact CG1-CE 3.94Å; V56-M100 HydrophobicContact CG1-CG 4.13Å; V56-M100 HydrophobicContact CG1-SD 4.49Å; V56-M100 HydrophobicContact CG2-CG 4.44Å; V56-P127 HydrophobicContact CG2-CB 4.49Å; V56-P127 HydrophobicContact CG2-CG 3.46Å; V56-P127 VanDerWaalsContact CG2-CG 3.46Å; V56-M202 HydrophobicContact CB-CE 4.23Å; V56-M202 HydrophobicContact CG2-CE 3.74Å; V56-F214 HydrophobicContact CG2-CB 4.24Å; V56-Q215 PolarHBondContact N-O 2.84Å; V56-V216 CarbonylContact O-C 3.55Å; V56-V216 WeakPolarHBondContact O-CA 3.27Å; V56-K217 PolarHBondContact O-N 2.68Å
57I98.5Very high98Very high80 Ų8051.8 Ų51.841%0.4131%0.309SS..PPolyproline II helixtrans-98.3124.1-178.9-51.1-53.5000109.2P59 T124 K217I57-P59 WeakPolarHBondContact O-CD 3.19Å; I57-T124 HydrophobicContact CB-CG2 4.47Å; I57-T124 HydrophobicContact CG1-CG2 3.96Å; I57-T124 PolarHBondContact N-OG1 2.73Å; I57-K217 CarbonylContact C-O 3.5Å; I57-K217 WeakPolarHBondContact CA-O 3.19Å; I57-K217 HydrophobicContact CD1-CB 3.82Å
58V98.5Very high98.1Very high31 Ų3148.7 Ų48.719%0.18829%0.287CS..PPolyproline II helixtrans-65.7121.6174.1-179.10000109C62 L65 P198 V216 K217V58-C62 HydrophobicContact CG1-CB 4.15Å; V58-L65 HydrophobicContact CB-CD2 4.44Å; V58-L65 HydrophobicContact CG2-CD2 3.81Å; V58-P198 HydrophobicContact CG2-CG 4.05Å; V58-V216 HydrophobicContact CG2-CG1 3.66Å; V58-K217 PolarHBondContact N-O 2.78Å
59P98Very high98.1Very high21 Ų2148.7 Ų48.714%0.13629%0.287CS..PPolyproline II helixtrans-58.3142.1176.9-26.436.5000111.6I57 G61 C62 F105 F122I57-P59 WeakPolarHBondContact O-CD 3.19Å; P59-G61 PolarHBondContact O-N 3.37Å; P59-C62 HydrophobicContact CB-CB 4.11Å; P59-C62 HydrophobicContact CG-CB 4.45Å; P59-C62 VanDerWaalsContact O-CB 3.27Å; P59-C62 WeakPolarHBondContact O-CB 3.29Å; P59-C62 PolarHBondContact O-N 2.98Å; P59-F105 HydrophobicContact CB-CE2 4.01Å; P59-F122 HydrophobicContact CG-CB 4.17Å; P59-F122 HydrophobicContact CG-CD1 3.99Å; P59-F122 HydrophobicContact CG-CD2 3.33Å; P59-F122 HydrophobicContact CG-CE1 4.24Å; P59-F122 HydrophobicContact CG-CE2 3.61Å; P59-F122 HydrophobicContact CG-CG 3.56Å; P59-F122 HydrophobicContact CG-CZ 4.07Å
60Q96.7Very high98.1Very high197 Ų19747.8 Ų47.892%0.92128%0.283SS*.THydrogen-bonded Turntrans-55.6124.7177.4-176.71801.400110.8C62 F105Q60-C62 VanDerWaalsContact C-N 3.33Å; Q60-F105 WeakPolarHBondContact O-CZ 3.19Å
61G96.7Very high98.1Very high66 Ų6647.5 Ų47.568%0.6828%0.281SS*.THydrogen-bonded Turntrans86.4-5.3-179.500000114.9P59P59-G61 PolarHBondContact O-N 3.37Å
62C98.1Very high98.1Very high14 Ų1443.3 Ų43.310%0.09526%0.262CS..  trans-78.9122.5173.5-176.40000110.3V58 P59 Q60 L65 A102 D104 F105V58-C62 HydrophobicContact CG1-CB 4.15Å; P59-C62 HydrophobicContact CB-CB 4.11Å; P59-C62 HydrophobicContact CG-CB 4.45Å; P59-C62 VanDerWaalsContact O-CB 3.27Å; P59-C62 WeakPolarHBondContact O-CB 3.29Å; P59-C62 PolarHBondContact O-N 2.98Å; Q60-C62 VanDerWaalsContact C-N 3.33Å; C62-L65 PolarHBondContact SG-N 2.97Å; C62-L65 VanDerWaalsContact SG-N 3.44Å; C62-A102 HydrophobicContact CB-CB 4.17Å; C62-A102 WeakPolarHBondContact SG-CB 3.38Å; C62-D104 WeakPolarHBondContact CA-OD2 3.2Å; C62-D104 PolarHBondContact SG-OD1 2.91Å; C62-F105 HydrophobicContact CB-CE1 4.19Å; C62-F105 HydrophobicContact CB-CE2 4.21Å; C62-F105 HydrophobicContact CB-CZ 3.86Å
63A97.4Very high98.2Very high75 Ų7537.9 Ų37.962%0.6224%0.236SC*.SBendtrans-103.4-15.6173.300000112.7D104A63-D104 PolarHBondContact N-OD2 2.76Å
64K97.8Very high98.3Very high83 Ų8334.1 Ų34.136%0.36120%0.198SC..  trans-125.659.5-177.2-59.1-176.4-172.3171.60112.3Q66 R103 D104 E107K64-Q66 PolarHBondContact O-N 3.39Å; K64-R103 HydrophobicContact CB-CB 4.02Å; K64-R103 WeakPolarHBondContact O-CB 3.43Å; K64-R103 PolarHBondContact O-N 2.95Å; K64-D104 HydrophobicContact CB-CB 4.23Å; K64-D104 HydrophobicContact CD-CB 4.24Å; K64-D104 HydrophobicContact CG-CB 4.29Å; K64-D104 PolarHBondContact N-OD2 3.25Å; K64-E107 IonicContact NZ-OE1 2.78Å; K64-E107 IonicContact NZ-OE2 2.66Å; K64-E107 PolarHBondContact NZ-OE2 3.06Å
65L98.7Very high98.3Very high1 Ų129.6 Ų29.61%0.00518%0.177CC..EExtended strand (participates in β ladder)trans-72.7122.6172.1-177.264.8000109.8V56 V58 C62 M100 F122 T195 V196 V216V56-L65 HydrophobicContact CG1-CD2 3.92Å; V58-L65 HydrophobicContact CB-CD2 4.44Å; V58-L65 HydrophobicContact CG2-CD2 3.81Å; C62-L65 PolarHBondContact SG-N 2.97Å; C62-L65 VanDerWaalsContact SG-N 3.44Å; L65-M100 HydrophobicContact CD1-CB 4.31Å; L65-M100 HydrophobicContact CD1-CE 4.16Å; L65-M100 HydrophobicContact CD2-CE 3.97Å; L65-M100 HydrophobicContact CG-CE 3.86Å; L65-F122 HydrophobicContact CD1-CE2 4.19Å; L65-F122 HydrophobicContact CD1-CZ 3.62Å; L65-T195 CarbonylContact O-C 3.58Å; L65-T195 WeakPolarHBondContact O-CA 3.37Å; L65-V196 HydrophobicContact CB-CG2 4.33Å; L65-V196 HydrophobicContact CD2-CG2 3.97Å; L65-V196 HydrophobicContact CG-CG2 4.02Å; L65-V196 PolarHBondContact O-N 3.49Å; L65-V216 HydrophobicContact CD2-CG1 4.41Å
66Q98.6Very high98.3Very high25 Ų2528.9 Ų28.912%0.11717%0.172CC..EExtended strand (participates in β ladder)trans-116.6143.9-178.1-66.2-173.1-21.400112.3K64 T101 R103 S194K64-Q66 PolarHBondContact O-N 3.39Å; Q66-T101 PolarHBondContact N-O 2.85Å; Q66-T101 PolarHBondContact O-N 2.98Å; Q66-R103 HydrophobicContact CG-CB 4.15Å; Q66-R103 VanDerWaalsContact OE1-CZ 3.23Å; Q66-S194 VanDerWaalsContact CA-O 3.31Å; Q66-S194 WeakPolarHBondContact CA-O 3.42Å
67H98.6Very high98.2Very high0 Ų031.8 Ų31.80%019%0.185CC..  trans-84.7142169.664.175.8000110.8L98 M100 K154 Q155 G192 S194 M202H67-L98 HydrophobicContact CB-CD2 4.31Å; H67-M100 HydrophobicContact CB-CE 4.47Å; H67-M100 HydrophobicContact CB-SD 4.41Å; H67-K154 VanDerWaalsContact CE1-CB 3.43Å; H67-K154 WeakPolarHBondContact CE1-CB 3.4Å; H67-Q155 PolarHBondContact CE1-OE1 2.82Å; H67-Q155 PolarHBondContact ND1-OE1 2.85Å; H67-Q155 PolarHBondContact O-OE1 3.04Å; H67-G192 PolarHBondContact CE1-O 2.98Å; H67-S194 PolarHBondContact CD2-O 3.4Å; H67-S194 PolarHBondContact N-O 3.4Å; H67-S194 PolarHBondContact NE2-N 2.96Å; H67-S194 PolarHBondContact NE2-OG 2.87Å; H67-M202 HydrophobicContact CB-SD 3.82Å
68E98.7Very high98.1Very high7 Ų734.2 Ų34.23%0.03319%0.193CC..  trans-137.999.1173.9-62.9-170.8-176.400107.3L98 D99 T101 R103 K120 T189 V193E68-L98 CarbonylContact O-C 3.5Å; E68-L98 VanDerWaalsContact O-CA 3.32Å; E68-L98 WeakPolarHBondContact O-CA 3.4Å; E68-D99 HydrophobicContact CB-CB 3.91Å; E68-D99 WeakPolarHBondContact CB-O 3.45Å; E68-D99 WeakPolarHBondContact CG-O 3.5Å; E68-D99 PolarHBondContact O-N 3.08Å; E68-T101 PolarHBondContact OE1-OG1 2.96Å; E68-R103 IonicContact OE1-CZ 2.67Å; E68-R103 IonicContact OE1-NH1 3.54Å; E68-R103 IonicContact OE1-NH2 2.73Å; E68-R103 PolarHBondContact OE1-NH2 2.92Å; E68-K120 VanDerWaalsContact CD-NZ 3.33Å; E68-K120 IonicContact OE1-NZ 3.19Å; E68-K120 PolarHBondContact OE1-NZ 3.17Å; E68-K120 IonicContact OE2-NZ 3.94Å; E68-K120 PolarHBondContact OE2-NZ 3.3Å; E68-T189 VanDerWaalsContact C-OG1 3.26Å; E68-T189 WeakPolarHBondContact CA-OG1 3.36Å; E68-T189 HydrophobicContact CB-CG2 3.79Å; E68-T189 HydrophobicContact CG-CG2 3.94Å; E68-V193 HydrophobicContact CG-CG1 3.86Å
69V98.7Very high98.1Very high0 Ų032.8 Ų32.80%018%0.184CC..EExtended strand (participates in β ladder)trans-72.4129.1177.665.80000111.1L96 L98 L145 C147 Q155 T189 P190 C204V69-L96 HydrophobicContact CG2-CD1 3.59Å; V69-L98 HydrophobicContact CB-CD2 4.16Å; V69-L145 HydrophobicContact CG1-CD1 4.16Å; V69-L145 HydrophobicContact CG2-CB 4.34Å; V69-L145 HydrophobicContact CG2-CD1 4.3Å; V69-L145 WeakPolarHBondContact O-CD1 3.41Å; V69-C147 HydrophobicContact CB-CB 3.98Å; V69-C147 HydrophobicContact CG1-CB 4.12Å; V69-Q155 HydrophobicContact CG1-CB 3.74Å; V69-Q155 HydrophobicContact CG1-CG 4.41Å; V69-T189 PolarHBondContact N-OG1 2.92Å; V69-T189 WeakPolarHBondContact O-CA 3.45Å; V69-T189 WeakPolarHBondContact O-CB 3.22Å; V69-T189 PolarHBondContact O-OG1 2.88Å; V69-P190 HydrophobicContact CG1-CG 4.25Å; V69-P190 WeakPolarHBondContact O-CD 3.25Å; V69-C204 HydrophobicContact CG2-CB 4.33Å
70E98.8Very high98.1Very high2 Ų236.5 Ų36.51%0.00920%0.199CC..EExtended strand (participates in β ladder)trans-139.3151.3-176.3-52.6-151.1167.900112.4A97 D99 L186 T187 G188 T189E70-A97 PolarHBondContact N-O 2.79Å; E70-A97 PolarHBondContact O-N 2.87Å; E70-D99 HydrophobicContact CG-CB 4.2Å; E70-L186 VanDerWaalsContact OE2-C 3.3Å; E70-L186 WeakPolarHBondContact OE2-CB 3.31Å; E70-T187 PolarHBondContact OE2-N 3.15Å; E70-G188 VanDerWaalsContact CD-N 3.33Å; E70-G188 WeakPolarHBondContact CG-O 3.49Å; E70-G188 WeakPolarHBondContact OE1-CA 3.23Å; E70-G188 VanDerWaalsContact OE2-CA 3.31Å; E70-G188 WeakPolarHBondContact OE2-CA 3.39Å; E70-G188 PolarHBondContact OE2-N 2.79Å; E70-T189 PolarHBondContact OE1-N 2.81Å
71L98.7Very high98.2Very high0 Ų033.9 Ų33.90%019%0.185CC..EExtended strand (participates in β ladder)trans-81119.4164.4173.363.7000109Y94 L137 A140 M162 I166 T187 L206L71-Y94 HydrophobicContact CD1-CD1 4.01Å; L71-Y94 HydrophobicContact CD1-CG 4.22Å; L71-Y94 HydrophobicContact CD2-CD1 4.46Å; L71-Y94 HydrophobicContact CG-CD1 4.42Å; L71-L137 HydrophobicContact CD1-CD2 4.32Å; L71-A140 HydrophobicContact CD2-CB 4.42Å; L71-A140 WeakPolarHBondContact CD2-O 3.42Å; L71-M162 HydrophobicContact CB-CE 4.27Å; L71-M162 HydrophobicContact CD2-CE 4.3Å; L71-I166 HydrophobicContact CD2-CD1 3.9Å; L71-T187 WeakPolarHBondContact CB-OG1 3.42Å; L71-T187 WeakPolarHBondContact O-CB 3.45Å; L71-T187 WeakPolarHBondContact O-CG2 3.43Å; L71-T187 PolarHBondContact O-N 3.4Å; L71-T187 PolarHBondContact O-OG1 2.86Å; L71-L206 HydrophobicContact CD1-CD1 4.11Å; L71-L206 HydrophobicContact CD1-CD2 3.71Å
72G98.8Very high98.3Very high0 Ų031 Ų310%015%0.154CC..EExtended strand (participates in β ladder)trans-90.1129.7170.500000111.4Y94 T95 L185G72-Y94 CarbonylContact O-C 3.56Å; G72-Y94 WeakPolarHBondContact O-CA 3.22Å; G72-T95 WeakPolarHBondContact CA-O 3.42Å; G72-T95 PolarHBondContact N-O 3.01Å; G72-T95 PolarHBondContact O-N 3.41Å; G72-L185 CarbonylContact C-O 3.29Å; G72-L185 WeakPolarHBondContact CA-O 3.47Å
73V98.8Very high98.3Very high0 Ų034.2 Ų34.20%017%0.174CC..EExtended strand (participates in β ladder)trans-103.6122.7175.9-179.30000108.6V91 Y94 I166 I170 V184 L185 T187V73-V91 HydrophobicContact CG1-CB 4.31Å; V73-V91 HydrophobicContact CG1-CG1 3.76Å; V73-V91 HydrophobicContact CG1-CG2 3.6Å; V73-Y94 HydrophobicContact CG1-CE1 4.4Å; V73-Y94 HydrophobicContact CG2-CD1 4.11Å; V73-Y94 HydrophobicContact CG2-CE1 4.15Å; V73-I166 HydrophobicContact CG1-CG2 4.12Å; V73-I166 HydrophobicContact CG2-CD1 4.23Å; V73-I166 HydrophobicContact CG2-CG1 4.17Å; V73-I166 HydrophobicContact CG2-CG2 3.79Å; V73-I170 HydrophobicContact CG1-CD1 4.32Å; V73-V184 WeakPolarHBondContact O-CA 3.41Å; V73-L185 HydrophobicContact CB-CB 4.24Å; V73-L185 PolarHBondContact N-O 2.65Å; V73-L185 PolarHBondContact O-N 3.26Å; V73-T187 HydrophobicContact CG2-CG2 3.73Å
74V98.7Very high98.3Very high0 Ų034.9 Ų34.90%017%0.167CC..EExtended strand (participates in β ladder)trans-100.4121-176.8-172.80000109.9A6 F9 A92 G93 T95 F131 V184A6-V74 HydrophobicContact CB-CG1 4Å; F9-V74 HydrophobicContact CB-CG1 3.81Å; F9-V74 HydrophobicContact CD1-CG1 4.35Å; F9-V74 HydrophobicContact CD1-CG2 4.13Å; F9-V74 HydrophobicContact CE1-CG2 4.42Å; F9-V74 HydrophobicContact CG-CG1 4.21Å; F9-V74 HydrophobicContact CG-CG2 4.32Å; V74-A92 PolarHBondContact O-N 3.4Å; V74-G93 PolarHBondContact N-O 3.29Å; V74-T95 HydrophobicContact CG2-CG2 4.3Å; V74-F131 HydrophobicContact CB-CD2 4.27Å; V74-F131 HydrophobicContact CB-CE2 3.83Å; V74-F131 HydrophobicContact CG1-CD2 4.24Å; V74-F131 HydrophobicContact CG1-CE2 3.86Å; V74-F131 HydrophobicContact CG2-CD2 4.08Å; V74-F131 HydrophobicContact CG2-CE2 4.12Å; V74-V184 HydrophobicContact CG2-CG2 4.31Å
75I98.4Very high98.3Very high0 Ų035.5 Ų35.50%019%0.188CC..EExtended strand (participates in β ladder)trans-76.4128.5-176.8-56.3-59.8000110.3K77 I170 L179 E180 E181 G182 D183I75-K77 WeakPolarHBondContact CG2-O 3.46Å; I75-I170 HydrophobicContact CD1-CD1 4.44Å; I75-I170 HydrophobicContact CD1-CG1 4.48Å; I75-L179 HydrophobicContact CD1-CD1 3.78Å; I75-L179 HydrophobicContact CG1-CB 4.08Å; I75-L179 HydrophobicContact CG1-CD1 3.96Å; I75-L179 HydrophobicContact CG2-CB 4.06Å; I75-E180 WeakPolarHBondContact CG2-O 3.23Å; I75-E181 WeakPolarHBondContact O-CA 3.47Å; I75-G182 PolarHBondContact O-N 2.89Å; I75-D183 HydrophobicContact CB-CB 4.44Å; I75-D183 HydrophobicContact CG1-CB 4.34Å; I75-D183 WeakPolarHBondContact CG1-O 2.88Å; I75-D183 PolarHBondContact N-O 2.76Å
76G97.8Very high98.3Very high4 Ų438.9 Ų38.94%0.04121%0.206CC..  trans-94.9-17.4-174.100000115.6Y3 F90 A92 E181Y3-G76 WeakPolarHBondContact CD1-O 3.48Å; G76-F90 PolarHBondContact N-O 3.36Å; G76-A92 VanDerWaalsContact CA-CB 3.44Å; G76-E181 WeakPolarHBondContact O-CG 3.29Å
77K96.3Very high98.2Very high61 Ų6137.7 Ų37.727%0.26520%0.2SC..SBendtrans-159.1160.7179.168-162.4-174.8-159.70110.3M1 I75 A79 D89 F90M1-K77 HydrophobicContact CE-CD 3.94Å; M1-K77 HydrophobicContact SD-CD 4.12Å; I75-K77 WeakPolarHBondContact CG2-O 3.46Å; K77-A79 PolarHBondContact O-N 2.75Å; K77-D89 VanDerWaalsContact CE-O 3.27Å; K77-D89 WeakPolarHBondContact CE-O 3.49Å; K77-D89 PolarHBondContact NZ-O 3.49Å; K77-F90 HydrophobicContact CD-CD1 4.05Å; K77-F90 HydrophobicContact CD-CE1 4.28Å; K77-F90 VanDerWaalsContact CE-CE1 3.46Å; K77-F90 HydrophobicContact CG-CB 4.48Å; K77-F90 HydrophobicContact CG-CD1 3.42Å; K77-F90 VanDerWaalsContact CG-CD1 3.42Å; K77-F90 HydrophobicContact CG-CE1 3.91Å; K77-F90 HydrophobicContact CG-CG 4.19Å
78K97.5Very high98.2Very high132 Ų13242.5 Ų42.557%0.57423%0.225SC*.  trans-53.4120.8179.3-172.1179.3-173-179.60111F90 T178 L179K78-F90 VanDerWaalsContact O-CE1 3.25Å; K78-F90 WeakPolarHBondContact O-CE1 3.39Å; K78-T178 HydrophobicContact CD-CG2 4.27Å; K78-T178 HydrophobicContact CG-CG2 3.69Å; K78-L179 CarbonylContact C-O 3.55Å; K78-L179 VanDerWaalsContact CA-O 3.28Å; K78-L179 WeakPolarHBondContact CA-O 3.46Å
79A98Very high98.1Very high0 Ų046.3 Ų46.30%025%0.246CC..BIsolated β-bridgetrans-119.8120.7-179.100000109.6K77 V82 F90 T174 T178 L179K77-A79 PolarHBondContact O-N 2.75Å; A79-V82 HydrophobicContact CB-CG2 3.73Å; A79-F90 HydrophobicContact CB-CB 4.21Å; A79-F90 HydrophobicContact CB-CD1 3.46Å; A79-F90 VanDerWaalsContact CB-CD1 3.46Å; A79-F90 HydrophobicContact CB-CE1 4.04Å; A79-F90 HydrophobicContact CB-CG 3.94Å; A79-T174 HydrophobicContact CB-CG2 3.76Å; A79-T178 CarbonylContact O-C 3.47Å; A79-T178 WeakPolarHBondContact O-CA 3.38Å; A79-L179 HydrophobicContact CB-CB 4.17Å; A79-L179 PolarHBondContact N-O 3.42Å; A79-L179 PolarHBondContact O-N 3.47Å
80H98.4Very high98Very high100 Ų10048.1 Ų48.146%0.46325%0.254SS..SBendtrans-146.9126.8179.2173-111.9000108.8V82 T178H80-V82 VanDerWaalsContact C-N 3.31Å; H80-V82 PolarHBondContact O-N 2.91Å; H80-T178 HydrophobicContact CB-CG2 4.24Å; H80-T178 PolarHBondContact CD2-OG1 2.83Å; H80-T178 VanDerWaalsContact CD2-OG1 3.23Å
81K98.3Very high98Very high141 Ų14148.4 Ų48.461%0.61326%0.256SS*.SBendtrans48.150.6-174.1-60.9-177177.5-172.30112.3P83 T174K81-P83 WeakPolarHBondContact O-CD 3.39Å; K81-T174 WeakPolarHBondContact CA-O 3.31Å; K81-T174 PolarHBondContact N-O 3.47Å
82V98.3Very high97.9Very high7 Ų748.4 Ų48.44%0.04226%0.256CS..  trans-81.2122.8-176.3178.40000109.9A79 H80 N86 F90 Q171 T174A79-V82 HydrophobicContact CB-CG2 3.73Å; H80-V82 VanDerWaalsContact C-N 3.31Å; H80-V82 PolarHBondContact O-N 2.91Å; V82-N86 HydrophobicContact CG1-CB 4.11Å; V82-F90 HydrophobicContact CB-CE2 4.32Å; V82-F90 HydrophobicContact CG1-CD2 3.73Å; V82-F90 HydrophobicContact CG1-CE2 3.5Å; V82-F90 VanDerWaalsContact CG1-CE2 3.5Å; V82-F90 HydrophobicContact CG1-CZ 4.26Å; V82-F90 HydrophobicContact CG2-CD1 4.36Å; V82-F90 HydrophobicContact CG2-CD2 4.12Å; V82-F90 HydrophobicContact CG2-CE1 4.04Å; V82-F90 HydrophobicContact CG2-CE2 3.78Å; V82-F90 HydrophobicContact CG2-CG 4.41Å; V82-F90 HydrophobicContact CG2-CZ 3.73Å; V82-Q171 VanDerWaalsContact O-CG 3.28Å; V82-Q171 WeakPolarHBondContact O-CG 3.24Å; V82-T174 HydrophobicContact CG2-CG2 4.3Å; V82-T174 PolarHBondContact N-OG1 3.35Å
83P98.3Very high97.9Very high80 Ų8048.4 Ų48.452%0.51926%0.256SS..  trans-62.1148.4172.7-21.333.2000111.8K81 A85 N86 A87K81-P83 WeakPolarHBondContact O-CD 3.39Å; P83-A85 PolarHBondContact O-N 3.34Å; P83-A85 VanDerWaalsContact O-N 3.14Å; P83-N86 PolarHBondContact O-N 3.43Å; P83-A87 PolarHBondContact O-N 3.03Å
84L98Very high97.9Very high90 Ų9049.3 Ų49.347%0.47126%0.26SS..G310 helixtrans-51.2-42.2-178.5177.960.2000113.1N86 A87 H168 Q171L84-N86 PolarHBondContact O-N 2.9Å; L84-N86 VanDerWaalsContact O-N 3.14Å; L84-A87 WeakPolarHBondContact O-CB 3.38Å; L84-A87 PolarHBondContact O-N 2.93Å; L84-H168 HydrophobicContact CD1-CB 4.34Å; L84-Q171 HydrophobicContact CB-CB 4.41Å; L84-Q171 HydrophobicContact CB-CG 4.33Å
85A98.1Very high97.9Very high96 Ų9649.3 Ų49.379%0.79326%0.26SS*.G310 helixtrans-61.9-21.2-178.800000114.1P83P83-A85 PolarHBondContact O-N 3.34Å; P83-A85 VanDerWaalsContact O-N 3.14Å
86N98Very high97.9Very high71 Ų7149.3 Ų49.338%0.3826%0.26SS..G310 helixtrans-108.8-3.8-178.5-68.293.5000112.9V82 P83 L84 L88 D89 F90V82-N86 HydrophobicContact CG1-CB 4.11Å; P83-N86 PolarHBondContact O-N 3.43Å; L84-N86 PolarHBondContact O-N 2.9Å; L84-N86 VanDerWaalsContact O-N 3.14Å; N86-L88 VanDerWaalsContact C-N 3.28Å; N86-L88 PolarHBondContact O-N 2.7Å; N86-D89 PolarHBondContact ND2-OD2 2.88Å; N86-D89 VanDerWaalsContact ND2-OD2 3.13Å; N86-D89 VanDerWaalsContact O-CB 3.28Å; N86-D89 WeakPolarHBondContact O-CB 3.21Å; N86-D89 PolarHBondContact O-N 3.48Å; N86-F90 HydrophobicContact CB-CE2 4.4Å; N86-F90 VanDerWaalsContact O-CD2 3.28Å; N86-F90 WeakPolarHBondContact O-CD2 3.36Å
87A98Very high98Very high0 Ų049.1 Ų49.10%026%0.258CS..G310 helixtrans-56-41.2-170.200000113P83 L84 D89 F90 G167 I170P83-A87 PolarHBondContact O-N 3.03Å; L84-A87 WeakPolarHBondContact O-CB 3.38Å; L84-A87 PolarHBondContact O-N 2.93Å; A87-D89 VanDerWaalsContact C-N 3.29Å; A87-D89 PolarHBondContact O-N 3.45Å; A87-F90 PolarHBondContact O-N 3.46Å; A87-G167 VanDerWaalsContact CB-O 3.3Å; A87-G167 WeakPolarHBondContact CB-O 3.47Å; A87-I170 HydrophobicContact CB-CB 4.1Å; A87-I170 HydrophobicContact CB-CG2 4.04Å
88L97.1Very high98.1Very high101 Ų10146.2 Ų46.253%0.52925%0.245SC..G310 helixtrans-71.1-21.5-179.5-59.5-177000113.3N86 F90 V91 I166N86-L88 VanDerWaalsContact C-N 3.28Å; N86-L88 PolarHBondContact O-N 2.7Å; L88-F90 PolarHBondContact O-N 3.42Å; L88-F90 VanDerWaalsContact O-N 3.1Å; L88-V91 HydrophobicContact CD2-CG2 4.5Å; L88-V91 WeakPolarHBondContact O-CB 3.39Å; L88-V91 PolarHBondContact O-N 2.91Å; L88-V91 VanDerWaalsContact O-N 3.09Å; L88-I166 HydrophobicContact CD2-CB 4.33Å; L88-I166 HydrophobicContact CD2-CG2 3.89Å
89D96.8Very high98.2Very high88 Ų8839.9 Ų39.947%0.47122%0.218SC..G310 helixtrans-66.1-13.7176.5-59-29.2000113K77 N86 A87K77-D89 VanDerWaalsContact CE-O 3.27Å; K77-D89 WeakPolarHBondContact CE-O 3.49Å; K77-D89 PolarHBondContact NZ-O 3.49Å; N86-D89 PolarHBondContact ND2-OD2 2.88Å; N86-D89 VanDerWaalsContact ND2-OD2 3.13Å; N86-D89 VanDerWaalsContact O-CB 3.28Å; N86-D89 WeakPolarHBondContact O-CB 3.21Å; N86-D89 PolarHBondContact O-N 3.48Å; A87-D89 VanDerWaalsContact C-N 3.29Å; A87-D89 PolarHBondContact O-N 3.45Å
90F97.4Very high98.2Very high37 Ų3739.9 Ų39.916%0.16222%0.218CC..G310 helixtrans-97.5-2.6179.1-67.4-101.2000112.7G76 K77 K78 A79 V82 N86 A87 L88G76-F90 PolarHBondContact N-O 3.36Å; K77-F90 HydrophobicContact CD-CD1 4.05Å; K77-F90 HydrophobicContact CD-CE1 4.28Å; K77-F90 VanDerWaalsContact CE-CE1 3.46Å; K77-F90 HydrophobicContact CG-CB 4.48Å; K77-F90 HydrophobicContact CG-CD1 3.42Å; K77-F90 VanDerWaalsContact CG-CD1 3.42Å; K77-F90 HydrophobicContact CG-CE1 3.91Å; K77-F90 HydrophobicContact CG-CG 4.19Å; K78-F90 VanDerWaalsContact O-CE1 3.25Å; K78-F90 WeakPolarHBondContact O-CE1 3.39Å; A79-F90 HydrophobicContact CB-CB 4.21Å; A79-F90 HydrophobicContact CB-CD1 3.46Å; A79-F90 VanDerWaalsContact CB-CD1 3.46Å; A79-F90 HydrophobicContact CB-CE1 4.04Å; A79-F90 HydrophobicContact CB-CG 3.94Å; V82-F90 HydrophobicContact CB-CE2 4.32Å; V82-F90 HydrophobicContact CG1-CD2 3.73Å; V82-F90 HydrophobicContact CG1-CE2 3.5Å; V82-F90 VanDerWaalsContact CG1-CE2 3.5Å; V82-F90 HydrophobicContact CG1-CZ 4.26Å; V82-F90 HydrophobicContact CG2-CD1 4.36Å; V82-F90 HydrophobicContact CG2-CD2 4.12Å; V82-F90 HydrophobicContact CG2-CE1 4.04Å; V82-F90 HydrophobicContact CG2-CE2 3.78Å; V82-F90 HydrophobicContact CG2-CG 4.41Å; V82-F90 HydrophobicContact CG2-CZ 3.73Å; N86-F90 HydrophobicContact CB-CE2 4.4Å; N86-F90 VanDerWaalsContact O-CD2 3.28Å; N86-F90 WeakPolarHBondContact O-CD2 3.36Å; A87-F90 PolarHBondContact O-N 3.46Å; L88-F90 PolarHBondContact O-N 3.42Å; L88-F90 VanDerWaalsContact O-N 3.1Å
91V97.8Very high98.2Very high8 Ų835.1 Ų35.15%0.04820%0.196CC..EExtended strand (participates in β ladder)trans-86.7123178.6178.90000109.6V73 L88 G93 Y94 I170V73-V91 HydrophobicContact CG1-CB 4.31Å; V73-V91 HydrophobicContact CG1-CG1 3.76Å; V73-V91 HydrophobicContact CG1-CG2 3.6Å; L88-V91 HydrophobicContact CD2-CG2 4.5Å; L88-V91 WeakPolarHBondContact O-CB 3.39Å; L88-V91 PolarHBondContact O-N 2.91Å; L88-V91 VanDerWaalsContact O-N 3.09Å; V91-G93 WeakPolarHBondContact CG1-O 3.39Å; V91-Y94 HydrophobicContact CG1-CE1 3.97Å; V91-I170 HydrophobicContact CG2-CD1 3.62Å
92A97.8Very high98.2Very high1 Ų128.4 Ų28.41%0.00817%0.166CC..EExtended strand (participates in β ladder)trans-80.9-32.3170.800000111.9Y3 A6 V74 G76 F131 A134Y3-A92 HydrophobicContact CD1-CB 3.71Å; Y3-A92 HydrophobicContact CD2-CB 3.81Å; Y3-A92 HydrophobicContact CE1-CB 4.02Å; Y3-A92 HydrophobicContact CE2-CB 4.09Å; Y3-A92 HydrophobicContact CG-CB 3.61Å; A6-A92 HydrophobicContact CB-CB 3.59Å; V74-A92 PolarHBondContact O-N 3.4Å; G76-A92 VanDerWaalsContact CA-CB 3.44Å; A92-F131 HydrophobicContact CB-CE2 4.24Å; A92-F131 HydrophobicContact CB-CZ 3.95Å; A92-A134 PolarHBondContact O-N 2.81Å
93G98.2Very high98.2Very high0 Ų028.8 Ų28.80%017%0.167CC..EExtended strand (participates in β ladder)trans168.4-157.5-174.200000111.9V74 V91 I132V74-G93 PolarHBondContact N-O 3.29Å; V91-G93 WeakPolarHBondContact CG1-O 3.39Å; G93-I132 CarbonylContact C-O 3.58Å; G93-I132 WeakPolarHBondContact CA-O 3.32Å
94Y98.7Very high98.2Very high18 Ų1826.4 Ų26.47%0.07115%0.15CC..EExtended strand (participates in β ladder)trans-136.9169-169.2-52.2-79.2000111.5L71 G72 V73 V91 I132 A134 L137 A140 I166L71-Y94 HydrophobicContact CD1-CD1 4.01Å; L71-Y94 HydrophobicContact CD1-CG 4.22Å; L71-Y94 HydrophobicContact CD2-CD1 4.46Å; L71-Y94 HydrophobicContact CG-CD1 4.42Å; G72-Y94 CarbonylContact O-C 3.56Å; G72-Y94 WeakPolarHBondContact O-CA 3.22Å; V73-Y94 HydrophobicContact CG1-CE1 4.4Å; V73-Y94 HydrophobicContact CG2-CD1 4.11Å; V73-Y94 HydrophobicContact CG2-CE1 4.15Å; V91-Y94 HydrophobicContact CG1-CE1 3.97Å; Y94-I132 PolarHBondContact N-O 3.19Å; Y94-I132 WeakPolarHBondContact O-CB 3.2Å; Y94-I132 PolarHBondContact O-N 2.81Å; Y94-A134 HydrophobicContact CE2-CB 4.22Å; Y94-L137 HydrophobicContact CD2-CB 3.91Å; Y94-L137 HydrophobicContact CD2-CD2 3.8Å; Y94-L137 HydrophobicContact CD2-CG 4.27Å; Y94-L137 HydrophobicContact CE2-CB 4.18Å; Y94-L137 HydrophobicContact CE2-CD2 4.35Å; Y94-L137 HydrophobicContact CE2-CG 4.47Å; Y94-L137 HydrophobicContact CG-CD2 3.98Å; Y94-A140 HydrophobicContact CD1-CB 4.22Å; Y94-A140 HydrophobicContact CD2-CB 4.4Å; Y94-A140 HydrophobicContact CE1-CB 3.51Å; Y94-A140 HydrophobicContact CE2-CB 3.71Å; Y94-A140 VanDerWaalsContact OH-CB 3.29Å; Y94-A140 WeakPolarHBondContact OH-CB 3.43Å; Y94-I166 HydrophobicContact CE1-CD1 4.32Å
95T98.7Very high98.2Very high0 Ų025 Ų250%014%0.14CC..EExtended strand (participates in β ladder)trans-148.7148.3168-173.70000107.9F9 G72 V74 V128 S129 R130F9-T95 HydrophobicContact CE2-CG2 4.23Å; F9-T95 HydrophobicContact CZ-CG2 3.86Å; G72-T95 WeakPolarHBondContact CA-O 3.42Å; G72-T95 PolarHBondContact N-O 3.01Å; G72-T95 PolarHBondContact O-N 3.41Å; V74-T95 HydrophobicContact CG2-CG2 4.3Å; T95-V128 HydrophobicContact CG2-CG1 4.28Å; T95-S129 PolarHBondContact OG1-N 3.27Å; T95-S129 PolarHBondContact OG1-O 3.3Å; T95-S129 VanDerWaalsContact OG1-O 3.13Å; T95-S129 PolarHBondContact OG1-OG 2.61Å; T95-R130 PolarHBondContact OG1-O 3.31Å
96L98.8Very high98.2Very high0 Ų020.5 Ų20.50%010%0.103CC..EExtended strand (participates in β ladder)trans-80.2134.3165.5175.364.6000107.9V69 V128 S129 C204 G205 L206 V210 M212V69-L96 HydrophobicContact CG2-CD1 3.59Å; L96-V128 CarbonylContact O-C 3.41Å; L96-V128 VanDerWaalsContact O-CA 3.28Å; L96-V128 WeakPolarHBondContact O-CA 3.31Å; L96-S129 PolarHBondContact N-OG 3.06Å; L96-S129 PolarHBondContact O-N 3.48Å; L96-C204 HydrophobicContact CD2-CB 3.78Å; L96-C204 HydrophobicContact CG-CB 4.46Å; L96-G205 VanDerWaalsContact CD2-CA 3.48Å; L96-L206 HydrophobicContact CB-CB 4.17Å; L96-L206 HydrophobicContact CD1-CB 4.18Å; L96-L206 HydrophobicContact CD2-CB 4.43Å; L96-L206 HydrophobicContact CG-CB 4.5Å; L96-V210 HydrophobicContact CB-CG1 3.97Å; L96-V210 HydrophobicContact CD2-CG1 4.44Å; L96-M212 HydrophobicContact CB-SD 4.28Å; L96-M212 HydrophobicContact CD2-CE 4.15Å; L96-M212 HydrophobicContact CD2-CG 3.99Å; L96-M212 HydrophobicContact CD2-SD 4.03Å; L96-M212 HydrophobicContact CG-CE 3.84Å; L96-M212 HydrophobicContact CG-SD 3.99Å
97A98.9Very high98.1Very high0 Ų021.5 Ų21.50%011%0.105CC..EExtended strand (participates in β ladder)trans-130.8157.9-17700000112.1E70 P127 V128 L186E70-A97 PolarHBondContact N-O 2.79Å; E70-A97 PolarHBondContact O-N 2.87Å; A97-P127 CarbonylContact C-O 3.51Å; A97-P127 VanDerWaalsContact CA-O 3.3Å; A97-P127 WeakPolarHBondContact CA-O 3.2Å; A97-V128 HydrophobicContact CB-CG1 3.94Å; A97-L186 HydrophobicContact CB-CD2 3.54Å
98L98.8Very high98.1Very high0 Ų025 Ų250%012%0.124CC..EExtended strand (participates in β ladder)trans-113.9124162.9-74.1174.4000109.4H67 E68 V69 M100 C126 P127 M202 M212H67-L98 HydrophobicContact CB-CD2 4.31Å; E68-L98 CarbonylContact O-C 3.5Å; E68-L98 VanDerWaalsContact O-CA 3.32Å; E68-L98 WeakPolarHBondContact O-CA 3.4Å; V69-L98 HydrophobicContact CB-CD2 4.16Å; L98-M100 HydrophobicContact CB-CG 4.28Å; L98-M100 HydrophobicContact CB-SD 3.83Å; L98-M100 HydrophobicContact CD1-SD 4Å; L98-M100 HydrophobicContact CG-SD 4.42Å; L98-M100 PolarHBondContact O-N 3.44Å; L98-C126 WeakPolarHBondContact O-CA 3.43Å; L98-P127 HydrophobicContact CB-CB 4.13Å; L98-P127 HydrophobicContact CB-CG 3.98Å; L98-P127 HydrophobicContact CD1-CB 4.22Å; L98-P127 HydrophobicContact CD1-CG 4.24Å; L98-P127 PolarHBondContact N-O 3.21Å; L98-P127 WeakPolarHBondContact O-CD 3.36Å; L98-M202 HydrophobicContact CD1-CE 3.8Å; L98-M202 HydrophobicContact CD1-SD 4.05Å; L98-M212 HydrophobicContact CB-CE 4.49Å; L98-M212 HydrophobicContact CD1-CE 4.22Å; L98-M212 HydrophobicContact CG-CE 3.76Å
99D98.8Very high98.1Very high0 Ų020.6 Ų20.60%010%0.102CC..  trans-87.775.4167.6176.29.7000110F42 K44 E68 E70 T101 K120 L186F42-D99 WeakPolarHBondContact CZ-OD2 3.45Å; K44-D99 WeakPolarHBondContact CE-OD1 3.17Å; K44-D99 IonicContact NZ-OD1 2.68Å; K44-D99 PolarHBondContact NZ-OD1 3.17Å; E68-D99 HydrophobicContact CB-CB 3.91Å; E68-D99 WeakPolarHBondContact CB-O 3.45Å; E68-D99 WeakPolarHBondContact CG-O 3.5Å; E68-D99 PolarHBondContact O-N 3.08Å; E70-D99 HydrophobicContact CG-CB 4.2Å; D99-T101 PolarHBondContact O-N 2.78Å; D99-T101 PolarHBondContact O-OG1 3.39Å; D99-K120 VanDerWaalsContact OD1-CD 3.23Å; D99-K120 WeakPolarHBondContact OD1-CD 3.43Å; D99-K120 IonicContact OD1-NZ 2.96Å; D99-K120 PolarHBondContact OD1-NZ 3.36Å; D99-K120 VanDerWaalsContact OD1-NZ 3.17Å; D99-K120 IonicContact OD2-NZ 2.63Å; D99-K120 PolarHBondContact OD2-NZ 3.09Å; D99-L186 HydrophobicContact CB-CD1 4.26Å
100M98.8Very high98.1Very high0 Ų021.4 Ų21.40%010%0.102CC..  trans-61.7130.7-179.8-56.7-57.6-54.800110.2K44 V56 L65 H67 L98 F122 S125 P127 V196 M202K44-M100 PolarHBondContact NZ-O 3.25Å; V56-M100 HydrophobicContact CG1-CE 3.94Å; V56-M100 HydrophobicContact CG1-CG 4.13Å; V56-M100 HydrophobicContact CG1-SD 4.49Å; V56-M100 HydrophobicContact CG2-CG 4.44Å; L65-M100 HydrophobicContact CD1-CB 4.31Å; L65-M100 HydrophobicContact CD1-CE 4.16Å; L65-M100 HydrophobicContact CD2-CE 3.97Å; L65-M100 HydrophobicContact CG-CE 3.86Å; H67-M100 HydrophobicContact CB-CE 4.47Å; H67-M100 HydrophobicContact CB-SD 4.41Å; L98-M100 HydrophobicContact CB-CG 4.28Å; L98-M100 HydrophobicContact CB-SD 3.83Å; L98-M100 HydrophobicContact CD1-SD 4Å; L98-M100 HydrophobicContact CG-SD 4.42Å; L98-M100 PolarHBondContact O-N 3.44Å; M100-F122 HydrophobicContact CB-CE2 4.38Å; M100-F122 HydrophobicContact CB-CZ 3.82Å; M100-F122 WeakPolarHBondContact O-CE1 3.18Å; M100-S125 PolarHBondContact N-O 2.86Å; M100-S125 VanDerWaalsContact N-O 3.08Å; M100-P127 HydrophobicContact CG-CG 3.9Å; M100-P127 HydrophobicContact SD-CG 4.47Å; M100-V196 HydrophobicContact CE-CG2 4.08Å; M100-M202 HydrophobicContact CE-CE 3.96Å; M100-M202 HydrophobicContact CE-SD 4.02Å; M100-M202 HydrophobicContact SD-CE 3.89Å; M100-M202 HydrophobicContact SD-SD 4.15Å
101T98.7Very high98Very high0 Ų024.1 Ų24.10%013%0.125CC..EExtended strand (participates in β ladder)trans-132119.4-170.2-57.40000111.2Q66 E68 D99 R103 S119 K120Q66-T101 PolarHBondContact N-O 2.85Å; Q66-T101 PolarHBondContact O-N 2.98Å; E68-T101 PolarHBondContact OE1-OG1 2.96Å; D99-T101 PolarHBondContact O-N 2.78Å; D99-T101 PolarHBondContact O-OG1 3.39Å; T101-R103 PolarHBondContact O-N 3.1Å; T101-S119 WeakPolarHBondContact CA-O 3.35Å; T101-K120 HydrophobicContact CG2-CD 4Å; T101-K120 WeakPolarHBondContact OG1-CD 3.48Å; T101-K120 VanDerWaalsContact OG1-CE 3.25Å; T101-K120 WeakPolarHBondContact OG1-CE 3.48Å; T101-K120 PolarHBondContact OG1-NZ 2.78Å
102A98.6Very high98Very high0 Ų028.8 Ų28.80%015%0.145CC..EExtended strand (participates in β ladder)trans-75.991.816700000108.5C62 D104 F105 Q106 S119 F122C62-A102 HydrophobicContact CB-CB 4.17Å; C62-A102 WeakPolarHBondContact SG-CB 3.38Å; A102-D104 PolarHBondContact O-N 3.06Å; A102-F105 HydrophobicContact CB-CB 3.99Å; A102-F105 HydrophobicContact CB-CD2 3.67Å; A102-F105 HydrophobicContact CB-CE2 4.32Å; A102-F105 HydrophobicContact CB-CG 3.88Å; A102-F105 PolarHBondContact O-N 2.66Å; A102-Q106 PolarHBondContact O-N 3.2Å; A102-S119 PolarHBondContact N-O 3.13Å; A102-S119 WeakPolarHBondContact O-CB 3.28Å; A102-F122 HydrophobicContact CB-CE1 4.33Å
103R97.9Very high97.9Very high14 Ų1432.1 Ų32.15%0.05318%0.179CC..Hα-helixtrans-66-39-167.5-177.864.567.3-155.4-4.2112.5K64 Q66 E68 T101 Q106 E107K64-R103 HydrophobicContact CB-CB 4.02Å; K64-R103 WeakPolarHBondContact O-CB 3.43Å; K64-R103 PolarHBondContact O-N 2.95Å; Q66-R103 HydrophobicContact CG-CB 4.15Å; Q66-R103 VanDerWaalsContact OE1-CZ 3.23Å; E68-R103 IonicContact OE1-CZ 2.67Å; E68-R103 IonicContact OE1-NH1 3.54Å; E68-R103 IonicContact OE1-NH2 2.73Å; E68-R103 PolarHBondContact OE1-NH2 2.92Å; T101-R103 PolarHBondContact O-N 3.1Å; R103-Q106 VanDerWaalsContact NH1-CD 3.35Å; R103-Q106 CarbonylContact O-C 3.59Å; R103-Q106 WeakPolarHBondContact O-CB 3.43Å; R103-Q106 PolarHBondContact O-N 2.98Å; R103-Q106 VanDerWaalsContact O-N 3.16Å; R103-E107 HydrophobicContact CG-CG 4.34Å; R103-E107 WeakPolarHBondContact O-CB 3.45Å; R103-E107 VanDerWaalsContact O-CG 3.3Å; R103-E107 WeakPolarHBondContact O-CG 3.38Å; R103-E107 PolarHBondContact O-N 2.78Å
104D97.9Very high97.8Very high30 Ų3038.8 Ų38.816%0.1621%0.205CC..Hα-helixtrans-59.3-43.9173.248.3-3.5000112.3C62 A63 K64 A102 Q106 E107 D108C62-D104 WeakPolarHBondContact CA-OD2 3.2Å; C62-D104 PolarHBondContact SG-OD1 2.91Å; A63-D104 PolarHBondContact N-OD2 2.76Å; K64-D104 HydrophobicContact CB-CB 4.23Å; K64-D104 HydrophobicContact CD-CB 4.24Å; K64-D104 HydrophobicContact CG-CB 4.29Å; K64-D104 PolarHBondContact N-OD2 3.25Å; A102-D104 PolarHBondContact O-N 3.06Å; D104-Q106 VanDerWaalsContact C-N 3.28Å; D104-Q106 PolarHBondContact O-N 2.87Å; D104-E107 PolarHBondContact O-N 3.29Å; D104-D108 PolarHBondContact O-N 3.21Å
105F98.2Very high97.8Very high61 Ų6143.2 Ų43.227%0.26824%0.236SC..Hα-helixtrans-65-35.8174.4-64.31.1000111.3P59 Q60 C62 A102 A109P59-F105 HydrophobicContact CB-CE2 4.01Å; Q60-F105 WeakPolarHBondContact O-CZ 3.19Å; C62-F105 HydrophobicContact CB-CE1 4.19Å; C62-F105 HydrophobicContact CB-CE2 4.21Å; C62-F105 HydrophobicContact CB-CZ 3.86Å; A102-F105 HydrophobicContact CB-CB 3.99Å; A102-F105 HydrophobicContact CB-CD2 3.67Å; A102-F105 HydrophobicContact CB-CE2 4.32Å; A102-F105 HydrophobicContact CB-CG 3.88Å; A102-F105 PolarHBondContact O-N 2.66Å; F105-A109 VanDerWaalsContact O-CB 3.3Å; F105-A109 WeakPolarHBondContact O-CB 3.38Å; F105-A109 PolarHBondContact O-N 2.8Å
106Q97.9Very high97.7Very high2 Ų246.1 Ų46.11%0.00925%0.247CC..Hα-helixtrans-69.3-42.2176.8-162.3-163.764.800112.1A102 R103 D104 A109 K110 W116 S119A102-Q106 PolarHBondContact O-N 3.2Å; R103-Q106 VanDerWaalsContact NH1-CD 3.35Å; R103-Q106 CarbonylContact O-C 3.59Å; R103-Q106 WeakPolarHBondContact O-CB 3.43Å; R103-Q106 PolarHBondContact O-N 2.98Å; R103-Q106 VanDerWaalsContact O-N 3.16Å; D104-Q106 VanDerWaalsContact C-N 3.28Å; D104-Q106 PolarHBondContact O-N 2.87Å; Q106-A109 PolarHBondContact O-N 2.88Å; Q106-K110 HydrophobicContact CG-CD 4.25Å; Q106-K110 WeakPolarHBondContact O-CB 3.45Å; Q106-K110 VanDerWaalsContact O-CG 3.26Å; Q106-K110 WeakPolarHBondContact O-CG 3.38Å; Q106-K110 PolarHBondContact O-N 2.91Å; Q106-W116 HydrophobicContact CG-CD2 4.06Å; Q106-W116 HydrophobicContact CG-CE3 4.08Å; Q106-W116 HydrophobicContact CG-CG 4.44Å; Q106-W116 HydrophobicContact CG-CZ3 4.39Å; Q106-W116 VanDerWaalsContact NE2-CE3 3.33Å; Q106-S119 VanDerWaalsContact N-CB 3.31Å
107E97Very high97.6Very high91 Ų9151.7 Ų51.743%0.42527%0.272SS..Hα-helixtrans-59-47.6174.9-75.2167.5178.900110.2K64 R103 D104 K110 S111K64-E107 IonicContact NZ-OE1 2.78Å; K64-E107 IonicContact NZ-OE2 2.66Å; K64-E107 PolarHBondContact NZ-OE2 3.06Å; R103-E107 HydrophobicContact CG-CG 4.34Å; R103-E107 WeakPolarHBondContact O-CB 3.45Å; R103-E107 VanDerWaalsContact O-CG 3.3Å; R103-E107 WeakPolarHBondContact O-CG 3.38Å; R103-E107 PolarHBondContact O-N 2.78Å; D104-E107 PolarHBondContact O-N 3.29Å; E107-K110 PolarHBondContact O-N 2.96Å; E107-S111 PolarHBondContact O-N 3.02Å
108D97.6Very high97.5Very high74 Ų7457.7 Ų57.740%0.39630%0.303SS..Hα-helixtrans-59.9-50.3175.8-172.775.8000111.6D104 K110 S111 K112D104-D108 PolarHBondContact O-N 3.21Å; D108-K110 PolarHBondContact O-N 3.11Å; D108-S111 PolarHBondContact O-N 2.93Å; D108-S111 PolarHBondContact O-OG 2.79Å; D108-K112 PolarHBondContact O-N 2.88Å; D108-K112 WeakPolarHBondContact OD1-CE 3.21Å; D108-K112 IonicContact OD1-NZ 2.73Å; D108-K112 PolarHBondContact OD1-NZ 2.81Å; D108-K112 IonicContact OD2-NZ 3.37Å; D108-K112 PolarHBondContact OD2-NZ 3.23Å
109A97.4Very high97.5Very high9 Ų957.8 Ų57.87%0.07430%0.303CS..Hα-helixtrans-59.5-44.2178.900000112.1F105 Q106 S111 K112 G113 Y114F105-A109 VanDerWaalsContact O-CB 3.3Å; F105-A109 WeakPolarHBondContact O-CB 3.38Å; F105-A109 PolarHBondContact O-N 2.8Å; Q106-A109 PolarHBondContact O-N 2.88Å; A109-S111 PolarHBondContact O-N 2.78Å; A109-K112 PolarHBondContact O-N 3.17Å; A109-G113 PolarHBondContact O-N 3.03Å; A109-Y114 PolarHBondContact O-N 2.9Å
110K95.3Very high97.5Very high105 Ų10557.9 Ų57.946%0.45730%0.304SS..Hα-helixtrans-60.2-44.7175.8-79170.6172.2171.60111.8Q106 E107 D108 K112 G113 W116Q106-K110 HydrophobicContact CG-CD 4.25Å; Q106-K110 WeakPolarHBondContact O-CB 3.45Å; Q106-K110 VanDerWaalsContact O-CG 3.26Å; Q106-K110 WeakPolarHBondContact O-CG 3.38Å; Q106-K110 PolarHBondContact O-N 2.91Å; E107-K110 PolarHBondContact O-N 2.96Å; D108-K110 PolarHBondContact O-N 3.11Å; K110-K112 PolarHBondContact O-N 2.76Å; K110-G113 PolarHBondContact O-N 3.5Å; K110-W116 HydrophobicContact CD-CH2 4.49Å; K110-W116 HydrophobicContact CD-CZ2 4.02Å; K110-W116 HydrophobicContact CG-CZ2 3.67Å
111S96.7Very high97.5Very high94 Ų9458 Ų5866%0.65731%0.306SS*.Hα-helixtrans-63.7-26.6-178.5760000113.4E107 D108 A109E107-S111 PolarHBondContact O-N 3.02Å; D108-S111 PolarHBondContact O-N 2.93Å; D108-S111 PolarHBondContact O-OG 2.79Å; A109-S111 PolarHBondContact O-N 2.78Å
112K96.8Very high97.4Very high106 Ų10659.2 Ų59.246%0.46131%0.311SS..Hα-helixtrans-103.7-2.7-178.5-63.4173-171.4161.30113.9D108 A109 K110 Y114D108-K112 PolarHBondContact O-N 2.88Å; D108-K112 WeakPolarHBondContact OD1-CE 3.21Å; D108-K112 IonicContact OD1-NZ 2.73Å; D108-K112 PolarHBondContact OD1-NZ 2.81Å; D108-K112 IonicContact OD2-NZ 3.37Å; D108-K112 PolarHBondContact OD2-NZ 3.23Å; A109-K112 PolarHBondContact O-N 3.17Å; K110-K112 PolarHBondContact O-N 2.76Å; K112-Y114 VanDerWaalsContact C-N 3.28Å; K112-Y114 HydrophobicContact CB-CD1 4.05Å; K112-Y114 HydrophobicContact CB-CD2 3.68Å; K112-Y114 HydrophobicContact CB-CE1 4.07Å; K112-Y114 HydrophobicContact CB-CE2 3.72Å; K112-Y114 HydrophobicContact CB-CG 3.86Å; K112-Y114 HydrophobicContact CD-CD2 3.85Å; K112-Y114 HydrophobicContact CD-CE2 3.45Å; K112-Y114 VanDerWaalsContact CD-CE2 3.45Å; K112-Y114 HydrophobicContact CG-CD2 4.42Å; K112-Y114 HydrophobicContact CG-CE2 4.19Å; K112-Y114 PolarHBondContact O-N 2.89Å
113G96.3Very high97.4Very high70 Ų7064.6 Ų64.672%0.72234%0.339SS*.THydrogen-bonded Turntrans67.625.3-173.500000113.9A109 K110A109-G113 PolarHBondContact O-N 3.03Å; K110-G113 PolarHBondContact O-N 3.5Å
114Y97.2Very high97.5Very high140 Ų14064.8 Ų64.855%0.54934%0.342SS..  trans-86.6158.3-179.5-66-16.8000112.9A109 K112A109-Y114 PolarHBondContact O-N 2.9Å; K112-Y114 VanDerWaalsContact C-N 3.28Å; K112-Y114 HydrophobicContact CB-CD1 4.05Å; K112-Y114 HydrophobicContact CB-CD2 3.68Å; K112-Y114 HydrophobicContact CB-CE1 4.07Å; K112-Y114 HydrophobicContact CB-CE2 3.72Å; K112-Y114 HydrophobicContact CB-CG 3.86Å; K112-Y114 HydrophobicContact CD-CD2 3.85Å; K112-Y114 HydrophobicContact CD-CE2 3.45Å; K112-Y114 VanDerWaalsContact CD-CE2 3.45Å; K112-Y114 HydrophobicContact CG-CD2 4.42Å; K112-Y114 HydrophobicContact CG-CE2 4.19Å; K112-Y114 PolarHBondContact O-N 2.89Å
115P97.1Very high97.5Very high112 Ų11263.3 Ų63.373%0.72734%0.335SS*.  trans-60.7150.5174.4-22.133.5000113F117P115-F117 VanDerWaalsContact C-N 3.3Å; P115-F117 PolarHBondContact O-N 2.96Å
116W97.1Very high97.5Very high61 Ų6160.4 Ų60.423%0.23132%0.322CS..SBendtrans-89.99.9-177.3-60.95.9000113.5L20 Q106 K110 L118 S119 K120L20-W116 HydrophobicContact CD1-CE3 4.09Å; L20-W116 HydrophobicContact CD1-CH2 3.42Å; L20-W116 VanDerWaalsContact CD1-CH2 3.42Å; L20-W116 HydrophobicContact CD1-CZ2 4.39Å; L20-W116 HydrophobicContact CD1-CZ3 3.27Å; L20-W116 HydrophobicContact CD2-CE3 4.17Å; L20-W116 HydrophobicContact CD2-CH2 4.25Å; L20-W116 HydrophobicContact CD2-CZ3 3.41Å; L20-W116 VanDerWaalsContact CD2-CZ3 3.41Å; L20-W116 HydrophobicContact CG-CH2 4.46Å; L20-W116 HydrophobicContact CG-CZ3 3.97Å; Q106-W116 HydrophobicContact CG-CD2 4.06Å; Q106-W116 HydrophobicContact CG-CE3 4.08Å; Q106-W116 HydrophobicContact CG-CG 4.44Å; Q106-W116 HydrophobicContact CG-CZ3 4.39Å; Q106-W116 VanDerWaalsContact NE2-CE3 3.33Å; K110-W116 HydrophobicContact CD-CH2 4.49Å; K110-W116 HydrophobicContact CD-CZ2 4.02Å; K110-W116 HydrophobicContact CG-CZ2 3.67Å; W116-L118 VanDerWaalsContact C-N 3.31Å; W116-L118 PolarHBondContact O-N 2.9Å; W116-S119 PolarHBondContact O-N 3.33Å; W116-S119 PolarHBondContact O-OG 2.86Å; W116-K120 HydrophobicContact CB-CG 4.41Å; W116-K120 PolarHBondContact O-N 3.41Å
117F97.5Very high97.6Very high117 Ų11760.3 Ų60.351%0.51332%0.321SS..Hα-helixtrans-55.5-43.8-173.8177.5-108.3000112.6P45 P115 S119 G121P45-F117 HydrophobicContact CG-CE2 4.12Å; P115-F117 VanDerWaalsContact C-N 3.3Å; P115-F117 PolarHBondContact O-N 2.96Å; F117-S119 VanDerWaalsContact C-N 3.32Å; F117-S119 PolarHBondContact O-N 3.2Å; F117-G121 CarbonylContact O-C 3.47Å; F117-G121 WeakPolarHBondContact O-CA 3.46Å; F117-G121 PolarHBondContact O-N 2.67Å
118L96.8Very high97.7Very high125 Ų12556 Ų5665%0.65430%0.301SS*.Hα-helixtrans-72-24.1178.8-63.7-179.2000113.7W116W116-L118 VanDerWaalsContact C-N 3.31Å; W116-L118 PolarHBondContact O-N 2.9Å
119S98.3Very high97.7Very high2 Ų252.7 Ų52.71%0.01428%0.284CS..Hα-helixtrans-90.9-19.4-18061.60000114.1T101 A102 Q106 W116 F117 F122T101-S119 WeakPolarHBondContact CA-O 3.35Å; A102-S119 PolarHBondContact N-O 3.13Å; A102-S119 WeakPolarHBondContact O-CB 3.28Å; Q106-S119 VanDerWaalsContact N-CB 3.31Å; W116-S119 PolarHBondContact O-N 3.33Å; W116-S119 PolarHBondContact O-OG 2.86Å; F117-S119 VanDerWaalsContact C-N 3.32Å; F117-S119 PolarHBondContact O-N 3.2Å; S119-F122 WeakPolarHBondContact O-CE1 3.2Å
120K98.5Very high97.7Very high2 Ų257.3 Ų57.31%0.00930%0.299CS..Hα-helixtrans-123.9-21.4-175.7-74.6-72.9-168.5173.80114.6F42 K44 E68 D99 T101 W116 S125F42-K120 HydrophobicContact CD2-CB 3.7Å; F42-K120 HydrophobicContact CD2-CD 4.33Å; F42-K120 HydrophobicContact CD2-CG 3.9Å; F42-K120 HydrophobicContact CE2-CB 3.57Å; F42-K120 HydrophobicContact CE2-CD 3.6Å; F42-K120 HydrophobicContact CE2-CG 3.67Å; F42-K120 HydrophobicContact CZ-CD 3.71Å; F42-K120 HydrophobicContact CZ-CG 4.17Å; K44-K120 WeakPolarHBondContact CE-O 3.43Å; K44-K120 WeakPolarHBondContact CG-O 3.37Å; K44-K120 PolarHBondContact NZ-O 3.41Å; E68-K120 VanDerWaalsContact CD-NZ 3.33Å; E68-K120 IonicContact OE1-NZ 3.19Å; E68-K120 PolarHBondContact OE1-NZ 3.17Å; E68-K120 IonicContact OE2-NZ 3.94Å; E68-K120 PolarHBondContact OE2-NZ 3.3Å; D99-K120 VanDerWaalsContact OD1-CD 3.23Å; D99-K120 WeakPolarHBondContact OD1-CD 3.43Å; D99-K120 IonicContact OD1-NZ 2.96Å; D99-K120 PolarHBondContact OD1-NZ 3.36Å; D99-K120 VanDerWaalsContact OD1-NZ 3.17Å; D99-K120 IonicContact OD2-NZ 2.63Å; D99-K120 PolarHBondContact OD2-NZ 3.09Å; T101-K120 HydrophobicContact CG2-CD 4Å; T101-K120 WeakPolarHBondContact OG1-CD 3.48Å; T101-K120 VanDerWaalsContact OG1-CE 3.25Å; T101-K120 WeakPolarHBondContact OG1-CE 3.48Å; T101-K120 PolarHBondContact OG1-NZ 2.78Å; W116-K120 HydrophobicContact CB-CG 4.41Å; W116-K120 PolarHBondContact O-N 3.41Å; K120-S125 PolarHBondContact O-OG 3.12Å; K120-S125 VanDerWaalsContact O-OG 3.09Å
121G98.2Very high97.8Very high4 Ų453 Ų534%0.04128%0.281CS..SBendtrans-12024.7-169.300000114.8P45 F117P45-G121 VanDerWaalsContact CD-O 3.28Å; P45-G121 WeakPolarHBondContact CD-O 3.3Å; P45-G121 WeakPolarHBondContact CG-O 3.18Å; F117-G121 CarbonylContact O-C 3.47Å; F117-G121 WeakPolarHBondContact O-CA 3.46Å; F117-G121 PolarHBondContact O-N 2.67Å
122F98.4Very high97.9Very high25 Ų2548.6 Ų48.611%0.1125%0.25CC..SBendtrans-72.8165.1173.756.4-86.6000111.5P59 L65 M100 A102 S119 S125P59-F122 HydrophobicContact CG-CB 4.17Å; P59-F122 HydrophobicContact CG-CD1 3.99Å; P59-F122 HydrophobicContact CG-CD2 3.33Å; P59-F122 HydrophobicContact CG-CE1 4.24Å; P59-F122 HydrophobicContact CG-CE2 3.61Å; P59-F122 HydrophobicContact CG-CG 3.56Å; P59-F122 HydrophobicContact CG-CZ 4.07Å; L65-F122 HydrophobicContact CD1-CE2 4.19Å; L65-F122 HydrophobicContact CD1-CZ 3.62Å; M100-F122 HydrophobicContact CB-CE2 4.38Å; M100-F122 HydrophobicContact CB-CZ 3.82Å; M100-F122 WeakPolarHBondContact O-CE1 3.18Å; A102-F122 HydrophobicContact CB-CE1 4.33Å; S119-F122 WeakPolarHBondContact O-CE1 3.2Å; F122-S125 VanDerWaalsContact CZ-CB 3.49Å; F122-S125 WeakPolarHBondContact O-CB 3.35Å; F122-S125 PolarHBondContact O-N 2.99Å; F122-S125 PolarHBondContact O-OG 3.38Å
123D98.3Very high97.9Very high112 Ų11247.8 Ų47.860%0.59924%0.244SC*.THydrogen-bonded Turntrans-57142.5176.3-66.9-18.7000110.7S125D123-S125 PolarHBondContact O-N 2.95Å; D123-S125 VanDerWaalsContact O-N 3.15Å
124T98.6Very high97.9Very high18 Ų1846.2 Ų46.211%0.1122%0.224CC..THydrogen-bonded Turntrans64.39.3-177.178.70000116A48 I50 I57 C126 P127A48-T124 CarbonylContact O-C 3.54Å; A48-T124 WeakPolarHBondContact O-CA 3.36Å; I50-T124 HydrophobicContact CG2-CG2 3.73Å; I57-T124 HydrophobicContact CB-CG2 4.47Å; I57-T124 HydrophobicContact CG1-CG2 3.96Å; I57-T124 PolarHBondContact N-OG1 2.73Å; T124-C126 PolarHBondContact O-N 3.34Å; T124-P127 WeakPolarHBondContact O-CD 3.47Å
125S98.7Very high97.8Very high0 Ų044.5 Ų44.50%023%0.233CC..  trans-75.9-1.8-177.9660000115.5K44 A48 M100 K120 F122 D123K44-S125 PolarHBondContact NZ-O 3.41Å; A48-S125 VanDerWaalsContact CB-OG 3.31Å; A48-S125 WeakPolarHBondContact CB-OG 3.42Å; A48-S125 PolarHBondContact O-N 3.1Å; M100-S125 PolarHBondContact N-O 2.86Å; M100-S125 VanDerWaalsContact N-O 3.08Å; K120-S125 PolarHBondContact O-OG 3.12Å; K120-S125 VanDerWaalsContact O-OG 3.09Å; F122-S125 VanDerWaalsContact CZ-CB 3.49Å; F122-S125 WeakPolarHBondContact O-CB 3.35Å; F122-S125 PolarHBondContact O-N 2.99Å; F122-S125 PolarHBondContact O-OG 3.38Å; D123-S125 PolarHBondContact O-N 2.95Å; D123-S125 VanDerWaalsContact O-N 3.15Å
126C98.9Very high97.8Very high0 Ų042.3 Ų42.30%021%0.213CC..EExtended strand (participates in β ladder)trans-132.267.7178-161.40000112.5I16 K44 A48 F49 I50 L98 T124 V128I16-C126 HydrophobicContact CD1-CB 4.03Å; K44-C126 HydrophobicContact CD-CB 3.96Å; A48-C126 HydrophobicContact CB-CB 3.82Å; A48-C126 CarbonylContact O-C 3.55Å; A48-C126 WeakPolarHBondContact O-CA 3.38Å; A48-C126 PolarHBondContact O-N 2.96Å; F49-C126 WeakPolarHBondContact CA-O 3.48Å; F49-C126 HydrophobicContact CD1-CB 4.11Å; F49-C126 HydrophobicContact CE1-CB 4.49Å; I50-C126 PolarHBondContact N-O 2.87Å; L98-C126 WeakPolarHBondContact O-CA 3.43Å; T124-C126 PolarHBondContact O-N 3.34Å; C126-V128 PolarHBondContact O-N 3.43Å
127P98.9Very high97.8Very high0 Ų039.9 Ų39.90%020%0.204CC..EExtended strand (participates in β ladder)trans-59.3133.3168.4-19.931.6000111.3I50 V56 A97 L98 M100 T124 F214I50-P127 HydrophobicContact CD1-CB 4.21Å; I50-P127 HydrophobicContact CD1-CG 4.01Å; I50-P127 HydrophobicContact CG1-CB 3.91Å; I50-P127 HydrophobicContact CG1-CG 3.97Å; V56-P127 HydrophobicContact CG2-CB 4.49Å; V56-P127 HydrophobicContact CG2-CG 3.46Å; V56-P127 VanDerWaalsContact CG2-CG 3.46Å; A97-P127 CarbonylContact C-O 3.51Å; A97-P127 VanDerWaalsContact CA-O 3.3Å; A97-P127 WeakPolarHBondContact CA-O 3.2Å; L98-P127 HydrophobicContact CB-CB 4.13Å; L98-P127 HydrophobicContact CB-CG 3.98Å; L98-P127 HydrophobicContact CD1-CB 4.22Å; L98-P127 HydrophobicContact CD1-CG 4.24Å; L98-P127 PolarHBondContact N-O 3.21Å; L98-P127 WeakPolarHBondContact O-CD 3.36Å; M100-P127 HydrophobicContact CG-CG 3.9Å; M100-P127 HydrophobicContact SD-CG 4.47Å; T124-P127 WeakPolarHBondContact O-CD 3.47Å; P127-F214 HydrophobicContact CB-CD1 4.05Å; P127-F214 HydrophobicContact CB-CD2 3.84Å; P127-F214 HydrophobicContact CB-CE1 3.81Å; P127-F214 HydrophobicContact CB-CE2 3.6Å; P127-F214 HydrophobicContact CB-CG 4.06Å; P127-F214 HydrophobicContact CB-CZ 3.58Å
128V98.8Very high97.6Very high0 Ų039.2 Ų39.20%021%0.212CC..BIsolated β-bridgetrans-137.5150.8-177.9-690000112.8F9 R10 F49 I50 T95 L96 A97 C126 M212F9-V128 HydrophobicContact CE2-CB 4.38Å; F9-V128 HydrophobicContact CE2-CG1 4.4Å; F9-V128 HydrophobicContact CE2-CG2 4Å; F9-V128 HydrophobicContact CZ-CB 4.19Å; F9-V128 HydrophobicContact CZ-CG2 3.94Å; R10-V128 HydrophobicContact CG-CG2 3.89Å; F49-V128 HydrophobicContact CD1-CB 4.46Å; F49-V128 HydrophobicContact CD1-CG1 3.77Å; F49-V128 HydrophobicContact CD1-CG2 3.8Å; F49-V128 HydrophobicContact CE1-CG1 3.73Å; F49-V128 HydrophobicContact CE1-CG2 4.34Å; I50-V128 WeakPolarHBondContact O-CG2 3.4Å; I50-V128 PolarHBondContact O-N 3.37Å; T95-V128 HydrophobicContact CG2-CG1 4.28Å; L96-V128 CarbonylContact O-C 3.41Å; L96-V128 VanDerWaalsContact O-CA 3.28Å; L96-V128 WeakPolarHBondContact O-CA 3.31Å; A97-V128 HydrophobicContact CB-CG1 3.94Å; C126-V128 PolarHBondContact O-N 3.43Å; V128-M212 VanDerWaalsContact C-SD 3.6Å
129S98.7Very high97.5Very high5 Ų539.2 Ų39.24%0.03521%0.209CC..  trans-76.4-178172.675.30000111.8T95 L96 M212T95-S129 PolarHBondContact OG1-N 3.27Å; T95-S129 PolarHBondContact OG1-O 3.3Å; T95-S129 VanDerWaalsContact OG1-O 3.13Å; T95-S129 PolarHBondContact OG1-OG 2.61Å; L96-S129 PolarHBondContact N-OG 3.06Å; L96-S129 PolarHBondContact O-N 3.48Å; S129-M212 PolarHBondContact N-SD 3.17Å
130R97.2Very high97.5Very high105 Ų10539.3 Ų39.340%0.39621%0.21SC..  trans-53.2160.7161.768.2170.9-176.295.3-8.6111.5T95 E136 I209 V210T95-R130 PolarHBondContact OG1-O 3.31Å; R130-E136 IonicContact CZ-OE1 3.17Å; R130-E136 IonicContact NH1-OE1 3.57Å; R130-E136 PolarHBondContact NH1-OE1 3.36Å; R130-E136 IonicContact NH1-OE2 2.63Å; R130-E136 PolarHBondContact NH1-OE2 3.23Å; R130-E136 IonicContact NH2-OE1 2.65Å; R130-E136 PolarHBondContact NH2-OE1 2.82Å; R130-I209 PolarHBondContact NH2-O 2.72Å; R130-V210 HydrophobicContact CG-CG2 4.03Å
131F98.1Very high97.4Very high16 Ų1642.2 Ų42.27%0.0722%0.223CC..  trans-65.5138.6164.7-178.4-93000110.8A6 K7 F9 V74 A92 Y133A6-F131 HydrophobicContact CB-CE2 4.49Å; A6-F131 WeakPolarHBondContact O-CD2 3.19Å; K7-F131 HydrophobicContact CB-CD1 4.44Å; K7-F131 HydrophobicContact CG-CD1 4.26Å; K7-F131 HydrophobicContact CG-CG 4.5Å; F9-F131 HydrophobicContact CD1-CB 4.46Å; F9-F131 HydrophobicContact CD1-CD2 4.1Å; F9-F131 HydrophobicContact CE1-CB 4.24Å; F9-F131 HydrophobicContact CE1-CD2 4.43Å; V74-F131 HydrophobicContact CB-CD2 4.27Å; V74-F131 HydrophobicContact CB-CE2 3.83Å; V74-F131 HydrophobicContact CG1-CD2 4.24Å; V74-F131 HydrophobicContact CG1-CE2 3.86Å; V74-F131 HydrophobicContact CG2-CD2 4.08Å; V74-F131 HydrophobicContact CG2-CE2 4.12Å; A92-F131 HydrophobicContact CB-CE2 4.24Å; A92-F131 HydrophobicContact CB-CZ 3.95Å; F131-Y133 HydrophobicContact CD1-CD1 4.47Å; F131-Y133 HydrophobicContact CD1-CD2 4.37Å; F131-Y133 HydrophobicContact CD1-CE2 4.43Å; F131-Y133 HydrophobicContact CD1-CG 4.39Å; F131-Y133 AromaticContact CE1-CD1 3.63Å; F131-Y133 HydrophobicContact CE1-CD1 3.63Å; F131-Y133 HydrophobicContact CE1-CD2 4.25Å; F131-Y133 AromaticContact CE1-CE1 3.88Å; F131-Y133 HydrophobicContact CE1-CE1 3.88Å; F131-Y133 HydrophobicContact CE1-CE2 4.47Å; F131-Y133 AromaticContact CE1-CG 3.84Å; F131-Y133 HydrophobicContact CE1-CG 3.84Å
132I98Very high97.4Very high0 Ų046.5 Ų46.50%025%0.245CC..EExtended strand (participates in β ladder)trans-117.6118.6177.3-56168000106.4G93 Y94 E136 L137 L206 I209 V210G93-I132 CarbonylContact C-O 3.58Å; G93-I132 WeakPolarHBondContact CA-O 3.32Å; Y94-I132 PolarHBondContact N-O 3.19Å; Y94-I132 WeakPolarHBondContact O-CB 3.2Å; Y94-I132 PolarHBondContact O-N 2.81Å; I132-E136 HydrophobicContact CG2-CB 3.69Å; I132-L137 HydrophobicContact CG2-CB 4.22Å; I132-L206 HydrophobicContact CD1-CD2 3.73Å; I132-I209 HydrophobicContact CD1-CG2 4.11Å; I132-I209 HydrophobicContact CG1-CG2 4.32Å; I132-I209 HydrophobicContact CG2-CG2 3.74Å; I132-V210 HydrophobicContact CD1-CB 4.24Å; I132-V210 HydrophobicContact CD1-CG1 3.56Å; I132-V210 HydrophobicContact CG1-CG1 4.43Å
133Y96.7Very high97.4Very high90 Ų9045.8 Ų45.835%0.35324%0.243SC..EExtended strand (participates in β ladder)trans-62.2146.4176.8-72-85.8000110.4K7 F131 S135 E136K7-Y133 WeakPolarHBondContact CD-OH 3.46Å; K7-Y133 PolarHBondContact NZ-OH 3.47Å; F131-Y133 HydrophobicContact CD1-CD1 4.47Å; F131-Y133 HydrophobicContact CD1-CD2 4.37Å; F131-Y133 HydrophobicContact CD1-CE2 4.43Å; F131-Y133 HydrophobicContact CD1-CG 4.39Å; F131-Y133 AromaticContact CE1-CD1 3.63Å; F131-Y133 HydrophobicContact CE1-CD1 3.63Å; F131-Y133 HydrophobicContact CE1-CD2 4.25Å; F131-Y133 AromaticContact CE1-CE1 3.88Å; F131-Y133 HydrophobicContact CE1-CE1 3.88Å; F131-Y133 HydrophobicContact CE1-CE2 4.47Å; F131-Y133 AromaticContact CE1-CG 3.84Å; F131-Y133 HydrophobicContact CE1-CG 3.84Å; Y133-S135 PolarHBondContact O-N 3.07Å; Y133-E136 WeakPolarHBondContact CD2-OE2 3.38Å; Y133-E136 PolarHBondContact N-OE2 3.05Å; Y133-E136 WeakPolarHBondContact O-CB 3.28Å; Y133-E136 PolarHBondContact O-N 2.98Å
134A96.3Very high97.4Very high36 Ų3643.8 Ų43.830%0.29823%0.232SC..G310 helixtrans-55.1-30.3176.300000112.7A92 Y94 E136 L137A92-A134 PolarHBondContact O-N 2.81Å; Y94-A134 HydrophobicContact CE2-CB 4.22Å; A134-E136 VanDerWaalsContact C-N 3.31Å; A134-E136 PolarHBondContact O-N 3.28Å; A134-L137 CarbonylContact O-C 3.53Å; A134-L137 VanDerWaalsContact O-C 3.22Å; A134-L137 PolarHBondContact O-N 3.19Å
135S95.1Very high97.4Very high105 Ų10542.9 Ų42.973%0.73423%0.227SC*.G310 helixtrans-68.8-22.2174.356.70000114.8Y133 L137Y133-S135 PolarHBondContact O-N 3.07Å; S135-L137 VanDerWaalsContact C-N 3.34Å
136E96.6Very high97.4Very high65 Ų6544.7 Ų44.730%0.30423%0.234SC..G310 helixtrans-79.9-18.8173.9-67.8175.68300112R130 I132 Y133 A134 I209R130-E136 IonicContact CZ-OE1 3.17Å; R130-E136 IonicContact NH1-OE1 3.57Å; R130-E136 PolarHBondContact NH1-OE1 3.36Å; R130-E136 IonicContact NH1-OE2 2.63Å; R130-E136 PolarHBondContact NH1-OE2 3.23Å; R130-E136 IonicContact NH2-OE1 2.65Å; R130-E136 PolarHBondContact NH2-OE1 2.82Å; I132-E136 HydrophobicContact CG2-CB 3.69Å; Y133-E136 WeakPolarHBondContact CD2-OE2 3.38Å; Y133-E136 PolarHBondContact N-OE2 3.05Å; Y133-E136 WeakPolarHBondContact O-CB 3.28Å; Y133-E136 PolarHBondContact O-N 2.98Å; A134-E136 VanDerWaalsContact C-N 3.31Å; A134-E136 PolarHBondContact O-N 3.28Å; E136-I209 WeakPolarHBondContact O-CD1 3.34Å
137L97Very high97.4Very high10 Ų1044.7 Ų44.75%0.05223%0.234CC..  trans-137.169.6-178.8-173.364.6000110.6L71 Y94 I132 A134 S135 E139 A140 V143 L206 I209L71-L137 HydrophobicContact CD1-CD2 4.32Å; Y94-L137 HydrophobicContact CD2-CB 3.91Å; Y94-L137 HydrophobicContact CD2-CD2 3.8Å; Y94-L137 HydrophobicContact CD2-CG 4.27Å; Y94-L137 HydrophobicContact CE2-CB 4.18Å; Y94-L137 HydrophobicContact CE2-CD2 4.35Å; Y94-L137 HydrophobicContact CE2-CG 4.47Å; Y94-L137 HydrophobicContact CG-CD2 3.98Å; I132-L137 HydrophobicContact CG2-CB 4.22Å; A134-L137 CarbonylContact O-C 3.53Å; A134-L137 VanDerWaalsContact O-C 3.22Å; A134-L137 PolarHBondContact O-N 3.19Å; S135-L137 VanDerWaalsContact C-N 3.34Å; L137-E139 VanDerWaalsContact C-N 3.3Å; L137-E139 PolarHBondContact O-N 3.38Å; L137-A140 HydrophobicContact CD2-CB 4.05Å; L137-A140 HydrophobicContact CG-CB 4.06Å; L137-V143 HydrophobicContact CD1-CB 4.01Å; L137-V143 HydrophobicContact CD1-CG1 4.26Å; L137-V143 HydrophobicContact CD1-CG2 3.84Å; L137-V143 HydrophobicContact CD2-CG1 4.32Å; L137-L206 HydrophobicContact CD2-CD2 3.82Å; L137-L206 HydrophobicContact CD2-CG 4.49Å; L137-I209 HydrophobicContact CD1-CG1 4.28Å
138P94.4Very high97.4Very high104 Ų10447.4 Ų47.468%0.67525%0.245SC*.THydrogen-bonded Turntrans-64.8-33.5-17725.5-34.2000112.9A140P138-A140 PolarHBondContact O-N 2.77Å
139E95.1Very high97.4Very high125 Ų12547.8 Ų47.858%0.58425%0.248SC*.THydrogen-bonded Turntrans-98.950.9-179.9-64.5-61.7147.100111.5L137 Q141 N142L137-E139 VanDerWaalsContact C-N 3.3Å; L137-E139 PolarHBondContact O-N 3.38Å; E139-Q141 PolarHBondContact O-N 3.47Å; E139-Q141 VanDerWaalsContact O-N 3.08Å; E139-N142 CarbonylContact O-C 3.39Å; E139-N142 VanDerWaalsContact O-C 3.29Å; E139-N142 PolarHBondContact O-N 3.37Å
140A97.3Very high97.3Very high4 Ų451.2 Ų51.23%0.03327%0.265CS..THydrogen-bonded Turntrans-61.6-19.9-176.400000114.3L71 Y94 L137 P138 N142 S159 I166L71-A140 HydrophobicContact CD2-CB 4.42Å; L71-A140 WeakPolarHBondContact CD2-O 3.42Å; Y94-A140 HydrophobicContact CD1-CB 4.22Å; Y94-A140 HydrophobicContact CD2-CB 4.4Å; Y94-A140 HydrophobicContact CE1-CB 3.51Å; Y94-A140 HydrophobicContact CE2-CB 3.71Å; Y94-A140 VanDerWaalsContact OH-CB 3.29Å; Y94-A140 WeakPolarHBondContact OH-CB 3.43Å; L137-A140 HydrophobicContact CD2-CB 4.05Å; L137-A140 HydrophobicContact CG-CB 4.06Å; P138-A140 PolarHBondContact O-N 2.77Å; A140-N142 VanDerWaalsContact C-N 3.3Å; A140-S159 WeakPolarHBondContact O-CB 3.36Å; A140-S159 PolarHBondContact O-OG 3.08Å; A140-I166 HydrophobicContact CB-CD1 4.07Å
141Q96.6Very high97.4Very high62 Ų6252.6 Ų52.629%0.2928%0.281SS..THydrogen-bonded Turntrans-87.95.6173.3-158.167.871.800112.9E139 S159 S160 M162E139-Q141 PolarHBondContact O-N 3.47Å; E139-Q141 VanDerWaalsContact O-N 3.08Å; Q141-S159 WeakPolarHBondContact CA-OG 3.4Å; Q141-S159 PolarHBondContact NE2-O 3.35Å; Q141-S159 CarbonylContact O-C 3.05Å; Q141-S160 WeakPolarHBondContact O-CA 3.38Å; Q141-S160 PolarHBondContact O-N 2.99Å; Q141-M162 PolarHBondContact NE2-SD 3.37Å
142N97.8Very high97.4Very high94 Ų9455.7 Ų55.750%0.50330%0.301SS..SBendtrans-147.266.5175.5-177.426.6000110.3E139 A140 N158 S159E139-N142 CarbonylContact O-C 3.39Å; E139-N142 VanDerWaalsContact O-C 3.29Å; E139-N142 PolarHBondContact O-N 3.37Å; A140-N142 VanDerWaalsContact C-N 3.3Å; N142-N158 PolarHBondContact OD1-ND2 3.48Å; N142-N158 PolarHBondContact OD1-OD1 2.81Å; N142-S159 PolarHBondContact N-OG 2.74Å; N142-S159 VanDerWaalsContact N-OG 3.08Å
143V98Very high97.4Very high11 Ų1160.1 Ų60.17%0.06732%0.323CS..  trans-135.7138.9178.162.80000110.6L137 N158 S159 L206L137-V143 HydrophobicContact CD1-CB 4.01Å; L137-V143 HydrophobicContact CD1-CG1 4.26Å; L137-V143 HydrophobicContact CD1-CG2 3.84Å; L137-V143 HydrophobicContact CD2-CG1 4.32Å; V143-N158 PolarHBondContact N-OD1 3.45Å; V143-N158 WeakPolarHBondContact O-CA 3.32Å; V143-S159 WeakPolarHBondContact CG1-OG 3.48Å; V143-S159 PolarHBondContact N-OG 3.41Å; V143-S159 PolarHBondContact O-N 3Å; V143-S159 PolarHBondContact O-OG 3.19Å; V143-L206 HydrophobicContact CG1-CD1 3.78Å; V143-L206 HydrophobicContact CG1-CG 4.48Å; V143-L206 HydrophobicContact CG2-CD1 4.05Å; V143-L206 HydrophobicContact CG2-CG 4.14Å
144D98.3Very high97.5Very high69 Ų6960 Ų6037%0.36932%0.324SS..EExtended strand (participates in β ladder)trans-72.8141.2175.4-63.9-30.8000110.9G157 N158 L206 G207D144-G157 CarbonylContact C-O 3.22Å; D144-G157 WeakPolarHBondContact CA-O 3.27Å; D144-N158 WeakPolarHBondContact OD1-CB 3.34Å; D144-N158 PolarHBondContact OD1-ND2 3.39Å; D144-L206 CarbonylContact O-C 3.59Å; D144-L206 WeakPolarHBondContact O-CA 3.2Å; D144-G207 PolarHBondContact O-N 3.31Å
145L98.5Very high97.6Very high0 Ų058.3 Ų58.30%031%0.31CS..EExtended strand (participates in β ladder)trans-131.5140.6170.657.7158.6000109.1V69 H156 G157 P190 G205 L206V69-L145 HydrophobicContact CG1-CD1 4.16Å; V69-L145 HydrophobicContact CG2-CB 4.34Å; V69-L145 HydrophobicContact CG2-CD1 4.3Å; V69-L145 WeakPolarHBondContact O-CD1 3.41Å; L145-H156 WeakPolarHBondContact O-CA 3.35Å; L145-G157 WeakPolarHBondContact CD2-O 3.49Å; L145-G157 PolarHBondContact N-O 2.89Å; L145-G157 PolarHBondContact O-N 2.87Å; L145-P190 HydrophobicContact CD1-CG 4.44Å; L145-P190 HydrophobicContact CG-CG 4.48Å; L145-G205 WeakPolarHBondContact CA-O 3.34Å; L145-L206 HydrophobicContact CB-CD1 4.13Å
146W98.7Very high97.7Very high38 Ų3858.6 Ų58.614%0.14430%0.3CS..EExtended strand (participates in β ladder)trans-146.5155.4-174.958-93.7000112.3K148 M153 Q155 E203 C204 G205 T211W146-K148 HydrophobicContact CE3-CD 4.3Å; W146-K148 HydrophobicContact CE3-CG 3.95Å; W146-K148 HydrophobicContact CZ3-CB 4.43Å; W146-K148 HydrophobicContact CZ3-CD 3.82Å; W146-K148 HydrophobicContact CZ3-CG 3.87Å; W146-M153 HydrophobicContact CB-CE 4.22Å; W146-M153 HydrophobicContact CB-SD 3.92Å; W146-Q155 CarbonylContact C-O 3.34Å; W146-Q155 WeakPolarHBondContact CA-O 3.24Å; W146-Q155 WeakPolarHBondContact CB-O 3.4Å; W146-E203 HydrophobicContact CH2-CG 3.86Å; W146-E203 HydrophobicContact CZ3-CB 4.3Å; W146-E203 HydrophobicContact CZ3-CG 3.97Å; W146-E203 WeakPolarHBondContact CZ3-O 3.22Å; W146-C204 CarbonylContact O-C 3.44Å; W146-C204 WeakPolarHBondContact O-CA 3.48Å; W146-C204 WeakPolarHBondContact O-CB 3.11Å; W146-G205 VanDerWaalsContact CE2-CA 3.44Å; W146-G205 PolarHBondContact N-O 3.42Å; W146-G205 VanDerWaalsContact N-O 3.08Å; W146-G205 PolarHBondContact O-N 2.81Å; W146-T211 HydrophobicContact CH2-CG2 4.3Å; W146-T211 HydrophobicContact CZ2-CG2 3.89Å
147C98.7Very high97.8Very high0 Ų056 Ų560%029%0.29CS..EExtended strand (participates in β ladder)trans-138.5129.3173.3177.40000110V69 K154 Q155 E203 C204V69-C147 HydrophobicContact CB-CB 3.98Å; V69-C147 HydrophobicContact CG1-CB 4.12Å; C147-K154 PolarHBondContact O-N 3.25Å; C147-Q155 HydrophobicContact CB-CB 4.18Å; C147-Q155 PolarHBondContact N-O 2.94Å; C147-Q155 PolarHBondContact O-N 3.18Å; C147-E203 CarbonylContact C-O 3.58Å; C147-E203 WeakPolarHBondContact CA-O 3.35Å; C147-C204 PolarHBondContact SG-SG 3.37Å
148K98.7Very high97.8Very high57 Ų5756.6 Ų56.625%0.24829%0.293CS..EExtended strand (participates in β ladder)trans-107.7143.5169.6-63.8173.1-172.3167.30109.3W146 V152 M153 M202 E203W146-K148 HydrophobicContact CE3-CD 4.3Å; W146-K148 HydrophobicContact CE3-CG 3.95Å; W146-K148 HydrophobicContact CZ3-CB 4.43Å; W146-K148 HydrophobicContact CZ3-CD 3.82Å; W146-K148 HydrophobicContact CZ3-CG 3.87Å; K148-V152 CarbonylContact C-O 3.55Å; K148-V152 WeakPolarHBondContact CA-O 3.33Å; K148-M153 HydrophobicContact CG-CE 4.38Å; K148-M153 HydrophobicContact CG-SD 4.01Å; K148-M202 WeakPolarHBondContact O-CA 3.25Å; K148-E203 PolarHBondContact N-O 3.05Å; K148-E203 PolarHBondContact O-N 2.81Å
149V98.7Very high98Very high8 Ų851.7 Ų51.75%0.04826%0.261CS..EExtended strand (participates in β ladder)trans-117.3121.3167.1-179.50000107.5N151 V152 K154 V196 D200 I201 M202V149-N151 VanDerWaalsContact C-N 3.29Å; V149-N151 PolarHBondContact O-N 2.79Å; V149-V152 PolarHBondContact N-O 2.93Å; V149-V152 WeakPolarHBondContact O-CB 3.28Å; V149-V152 PolarHBondContact O-N 2.63Å; V149-K154 HydrophobicContact CB-CG 3.92Å; V149-K154 HydrophobicContact CG2-CG 3.73Å; V149-V196 HydrophobicContact CG1-CG1 4.18Å; V149-V196 HydrophobicContact CG2-CG1 3.89Å; V149-D200 HydrophobicContact CG1-CB 4.07Å; V149-I201 WeakPolarHBondContact CA-O 3.48Å; V149-M202 HydrophobicContact CG2-CG 4.33Å
150N98.5Very high98.1Very high76 Ų7648.7 Ų48.741%0.40625%0.254SS..THydrogen-bonded Turntrans50.348.2-176.4-58.1-30.4000112.6V152 D200 I201N150-V152 PolarHBondContact O-N 3.32Å; N150-V152 VanDerWaalsContact O-N 3.11Å; N150-D200 PolarHBondContact ND2-OD1 3Å; N150-I201 PolarHBondContact N-O 2.84Å; N150-I201 PolarHBondContact OD1-N 2.75Å
151N98Very high98.1Very high135 Ų13552.8 Ų52.872%0.72228%0.275SS*.THydrogen-bonded Turntrans64.22.8-176.2-56.4-46.5000116.1V149V149-N151 VanDerWaalsContact C-N 3.29Å; V149-N151 PolarHBondContact O-N 2.79Å
152V98.5Very high98.1Very high81 Ų8150.7 Ų50.749%0.49127%0.266SS..EExtended strand (participates in β ladder)trans-93.3122.2174.6-178.30000108.8K148 V149 N150 K154K148-V152 CarbonylContact C-O 3.55Å; K148-V152 WeakPolarHBondContact CA-O 3.33Å; V149-V152 PolarHBondContact N-O 2.93Å; V149-V152 WeakPolarHBondContact O-CB 3.28Å; V149-V152 PolarHBondContact O-N 2.63Å; N150-V152 PolarHBondContact O-N 3.32Å; N150-V152 VanDerWaalsContact O-N 3.11Å; V152-K154 PolarHBondContact O-N 2.87Å
153M98.3Very high98.1Very high93 Ų9349.5 Ų49.546%0.45826%0.256SS..EExtended strand (participates in β ladder)trans-59.6125.5174.6-169.766.581.300110.1W146 K148 Q155 H156W146-M153 HydrophobicContact CB-CE 4.22Å; W146-M153 HydrophobicContact CB-SD 3.92Å; K148-M153 HydrophobicContact CG-CE 4.38Å; K148-M153 HydrophobicContact CG-SD 4.01Å; M153-Q155 VanDerWaalsContact SD-O 3.34Å; M153-H156 HydrophobicContact SD-CB 4.47Å
154K98.4Very high98Very high87 Ų8749.7 Ų49.738%0.37826%0.256SS..EExtended strand (participates in β ladder)trans-113.2-48.6177.8-63.5-59.6-171.3169.30111.6H67 C147 V149 V152 G192H67-K154 VanDerWaalsContact CE1-CB 3.43Å; H67-K154 WeakPolarHBondContact CE1-CB 3.4Å; C147-K154 PolarHBondContact O-N 3.25Å; V149-K154 HydrophobicContact CB-CG 3.92Å; V149-K154 HydrophobicContact CG2-CG 3.73Å; V152-K154 PolarHBondContact O-N 2.87Å; K154-G192 CarbonylContact C-O 3.52Å; K154-G192 WeakPolarHBondContact O-CA 3.26Å
155Q98.4Very high98Very high1 Ų148.7 Ų48.71%0.00525%0.254CS..EExtended strand (participates in β ladder)trans-119.4140.6176.2-65.1-177.2-83.200110.9H67 V69 W146 C147 M153 T189 P190 A191 G192H67-Q155 PolarHBondContact CE1-OE1 2.82Å; H67-Q155 PolarHBondContact ND1-OE1 2.85Å; H67-Q155 PolarHBondContact O-OE1 3.04Å; V69-Q155 HydrophobicContact CG1-CB 3.74Å; V69-Q155 HydrophobicContact CG1-CG 4.41Å; W146-Q155 CarbonylContact C-O 3.34Å; W146-Q155 WeakPolarHBondContact CA-O 3.24Å; W146-Q155 WeakPolarHBondContact CB-O 3.4Å; C147-Q155 HydrophobicContact CB-CB 4.18Å; C147-Q155 PolarHBondContact N-O 2.94Å; C147-Q155 PolarHBondContact O-N 3.18Å; M153-Q155 VanDerWaalsContact SD-O 3.34Å; Q155-T189 PolarHBondContact NE2-OG1 2.78Å; Q155-P190 PolarHBondContact NE2-O 3.26Å; Q155-A191 WeakPolarHBondContact CG-O 3.25Å; Q155-G192 WeakPolarHBondContact CG-O 3.43Å
156H97.7Very high98Very high111 Ų11148.8 Ų48.851%0.51426%0.255SS..EExtended strand (participates in β ladder)trans-151.5124.2167.3-178.3-141000108.4L145 M153L145-H156 WeakPolarHBondContact O-CA 3.35Å; M153-H156 HydrophobicContact SD-CB 4.47Å
157G97.4Very high98Very high9 Ų947.3 Ų47.39%0.09325%0.252CS..EExtended strand (participates in β ladder)trans-152.5172.3176.900000111D144 L145D144-G157 CarbonylContact C-O 3.22Å; D144-G157 WeakPolarHBondContact CA-O 3.27Å; L145-G157 WeakPolarHBondContact CD2-O 3.49Å; L145-G157 PolarHBondContact N-O 2.89Å; L145-G157 PolarHBondContact O-N 2.87Å
158N98.2Very high98Very high24 Ų2449.9 Ų49.913%0.12826%0.264CS..EExtended strand (participates in β ladder)trans-123.7137.3177.4-172.5-66.8000109.8Y23 N142 V143 D144 S160 N161Y23-N158 WeakPolarHBondContact CE1-O 3.08Å; N142-N158 PolarHBondContact OD1-ND2 3.48Å; N142-N158 PolarHBondContact OD1-OD1 2.81Å; V143-N158 PolarHBondContact N-OD1 3.45Å; V143-N158 WeakPolarHBondContact O-CA 3.32Å; D144-N158 WeakPolarHBondContact OD1-CB 3.34Å; D144-N158 PolarHBondContact OD1-ND2 3.39Å; N158-S160 PolarHBondContact O-N 3.33Å; N158-S160 VanDerWaalsContact OD1-CB 3.23Å; N158-S160 WeakPolarHBondContact OD1-CB 3.44Å; N158-S160 PolarHBondContact OD1-N 2.82Å; N158-S160 PolarHBondContact OD1-OG 3.15Å; N158-N161 WeakPolarHBondContact O-CB 3.5Å; N158-N161 PolarHBondContact O-N 2.88Å
159S98Very high98Very high0 Ų047.2 Ų47.20%025%0.252CS..G310 helixtrans-62.3-13-179.462.20000114.5A140 Q141 N142 V143 N161 M162A140-S159 WeakPolarHBondContact O-CB 3.36Å; A140-S159 PolarHBondContact O-OG 3.08Å; Q141-S159 WeakPolarHBondContact CA-OG 3.4Å; Q141-S159 PolarHBondContact NE2-O 3.35Å; Q141-S159 CarbonylContact O-C 3.05Å; N142-S159 PolarHBondContact N-OG 2.74Å; N142-S159 VanDerWaalsContact N-OG 3.08Å; V143-S159 WeakPolarHBondContact CG1-OG 3.48Å; V143-S159 PolarHBondContact N-OG 3.41Å; V143-S159 PolarHBondContact O-N 3Å; V143-S159 PolarHBondContact O-OG 3.19Å; S159-N161 PolarHBondContact O-N 3.27Å; S159-M162 WeakPolarHBondContact O-CB 3.27Å; S159-M162 VanDerWaalsContact O-CG 3.28Å; S159-M162 WeakPolarHBondContact O-CG 3.42Å; S159-M162 PolarHBondContact O-N 2.73Å
160S97.1Very high98Very high62 Ų6246.8 Ų46.843%0.43425%0.25SC..G310 helixtrans-64.5-21.3169.572.50000112.8Q141 N158 M162Q141-S160 WeakPolarHBondContact O-CA 3.38Å; Q141-S160 PolarHBondContact O-N 2.99Å; N158-S160 PolarHBondContact O-N 3.33Å; N158-S160 VanDerWaalsContact OD1-CB 3.23Å; N158-S160 WeakPolarHBondContact OD1-CB 3.44Å; N158-S160 PolarHBondContact OD1-N 2.82Å; N158-S160 PolarHBondContact OD1-OG 3.15Å; S160-M162 VanDerWaalsContact C-N 3.29Å
161N96.9Very high98Very high91 Ų9144.8 Ų44.849%0.48724%0.238SC..G310 helixtrans-87.12179.9-63.2-27.4000113.1Y23 N158 S159 F163Y23-N161 HydrophobicContact CD1-CB 4.06Å; Y23-N161 HydrophobicContact CE1-CB 4.24Å; N158-N161 WeakPolarHBondContact O-CB 3.5Å; N158-N161 PolarHBondContact O-N 2.88Å; S159-N161 PolarHBondContact O-N 3.27Å; N161-F163 PolarHBondContact O-N 2.66Å
162M97.4Very high98Very high17 Ų1740.4 Ų40.48%0.08421%0.211CC..BIsolated β-bridgetrans-60.5131.3171.6-71.1179.8-172.600110.6N22 Y23 L71 Q141 S159 S160 I166 T187N22-M162 CarbonylContact O-C 3.52Å; N22-M162 VanDerWaalsContact O-CA 3.26Å; N22-M162 WeakPolarHBondContact O-CA 3.39Å; Y23-M162 HydrophobicContact CE1-CG 4.33Å; Y23-M162 HydrophobicContact CE2-CE 4.24Å; Y23-M162 HydrophobicContact CE2-CG 3.8Å; Y23-M162 VanDerWaalsContact OH-CE 3.24Å; Y23-M162 WeakPolarHBondContact OH-CE 3.38Å; L71-M162 HydrophobicContact CB-CE 4.27Å; L71-M162 HydrophobicContact CD2-CE 4.3Å; Q141-M162 PolarHBondContact NE2-SD 3.37Å; S159-M162 WeakPolarHBondContact O-CB 3.27Å; S159-M162 VanDerWaalsContact O-CG 3.28Å; S159-M162 WeakPolarHBondContact O-CG 3.42Å; S159-M162 PolarHBondContact O-N 2.73Å; S160-M162 VanDerWaalsContact C-N 3.29Å; M162-I166 HydrophobicContact SD-CG1 4.36Å; M162-T187 HydrophobicContact CE-CG2 4.36Å; M162-T187 WeakPolarHBondContact CE-OG1 3.44Å
163F96.7Very high98Very high70 Ų7036.9 Ų36.931%0.30719%0.19SC..SBendtrans-73.2-40.9178.3-178-100.9000111.7N22 R24 M35 N161N22-F163 PolarHBondContact O-N 2.73Å; N22-F163 PolarHBondContact OD1-N 2.65Å; R24-F163 HydrophobicContact CG-CD2 4.37Å; R24-F163 VanDerWaalsContact NH2-CE2 3.27Å; M35-F163 HydrophobicContact CB-CD1 4.03Å; M35-F163 HydrophobicContact CB-CD2 4.13Å; M35-F163 HydrophobicContact CB-CE1 3.7Å; M35-F163 HydrophobicContact CB-CE2 3.8Å; M35-F163 HydrophobicContact CB-CG 4.24Å; M35-F163 HydrophobicContact CB-CZ 3.58Å; M35-F163 HydrophobicContact CE-CB 3.57Å; M35-F163 HydrophobicContact CE-CD1 3.98Å; M35-F163 HydrophobicContact CE-CD2 4.23Å; M35-F163 HydrophobicContact CE-CG 3.67Å; M35-F163 HydrophobicContact CG-CD1 4.41Å; M35-F163 HydrophobicContact CG-CD2 3.85Å; M35-F163 HydrophobicContact CG-CE1 4.45Å; M35-F163 HydrophobicContact CG-CE2 3.88Å; M35-F163 HydrophobicContact CG-CG 4.13Å; M35-F163 HydrophobicContact CG-CZ 4.19Å; N161-F163 PolarHBondContact O-N 2.66Å
164F97.6Very high98Very high14 Ų1432.5 Ų32.56%0.06117%0.168CC..SBendtrans-106.8124.7167.6-56.1-71.5000109.2N22 P36 P39 H168 L169N22-F164 PolarHBondContact ND2-O 3.27Å; N22-F164 WeakPolarHBondContact OD1-CA 3.33Å; N22-F164 WeakPolarHBondContact OD1-CB 3.49Å; N22-F164 WeakPolarHBondContact OD1-CD2 3.46Å; N22-F164 PolarHBondContact OD1-N 3.17Å; N22-F164 PolarHBondContact OD1-O 2.98Å; P36-F164 HydrophobicContact CG-CE2 4.27Å; P36-F164 WeakPolarHBondContact O-CZ 3.24Å; P39-F164 HydrophobicContact CB-CD2 4.12Å; P39-F164 HydrophobicContact CB-CE2 4.15Å; P39-F164 HydrophobicContact CG-CB 4.45Å; P39-F164 HydrophobicContact CG-CD1 3.94Å; P39-F164 HydrophobicContact CG-CD2 3.78Å; P39-F164 HydrophobicContact CG-CE1 4.04Å; P39-F164 HydrophobicContact CG-CE2 3.88Å; P39-F164 HydrophobicContact CG-CG 3.81Å; P39-F164 HydrophobicContact CG-CZ 4.01Å; F164-H168 AromaticContact CD1-CD2 3.5Å; F164-H168 AromaticContact CD1-NE2 3.57Å; F164-H168 AromaticContact CE1-NE2 3.91Å; F164-L169 HydrophobicContact CB-CD2 3.72Å; F164-L169 HydrophobicContact CB-CG 4.06Å; F164-L169 HydrophobicContact CD2-CD2 4.46Å; F164-L169 HydrophobicContact CG-CD2 4.38Å
165S97.7Very high98Very high48 Ų4832.3 Ų32.334%0.33617%0.169SC..  trans-64.9160.3176.3680000111.9G167 H168 L169S165-G167 PolarHBondContact O-N 3Å; S165-H168 WeakPolarHBondContact O-CB 3.5Å; S165-H168 PolarHBondContact O-N 3.27Å; S165-H168 PolarHBondContact OG-N 3.2Å; S165-L169 WeakPolarHBondContact O-CG 3.34Å; S165-L169 PolarHBondContact O-N 2.87Å
166I98.4Very high98Very high3 Ų340 Ų402%0.01520%0.199CC..Hα-helixtrans-52.8-44.7175.6-66166.6000110.8L71 V73 L88 Y94 A140 M162 H168 L169 I170 T187L71-I166 HydrophobicContact CD2-CD1 3.9Å; V73-I166 HydrophobicContact CG1-CG2 4.12Å; V73-I166 HydrophobicContact CG2-CD1 4.23Å; V73-I166 HydrophobicContact CG2-CG1 4.17Å; V73-I166 HydrophobicContact CG2-CG2 3.79Å; L88-I166 HydrophobicContact CD2-CB 4.33Å; L88-I166 HydrophobicContact CD2-CG2 3.89Å; Y94-I166 HydrophobicContact CE1-CD1 4.32Å; A140-I166 HydrophobicContact CB-CD1 4.07Å; M162-I166 HydrophobicContact SD-CG1 4.36Å; I166-H168 PolarHBondContact O-N 3.37Å; I166-L169 PolarHBondContact O-N 3.04Å; I166-I170 HydrophobicContact CG2-CD1 3.87Å; I166-I170 WeakPolarHBondContact O-CG1 3.46Å; I166-I170 PolarHBondContact O-N 3.34Å; I166-T187 HydrophobicContact CG1-CG2 4.34Å
167G98.3Very high98Very high7 Ų738 Ų387%0.07219%0.194CC..Hα-helixtrans-62.4-40.9178.500000113.1A87 S165 I170 Q171A87-G167 VanDerWaalsContact CB-O 3.3Å; A87-G167 WeakPolarHBondContact CB-O 3.47Å; S165-G167 PolarHBondContact O-N 3Å; G167-I170 PolarHBondContact O-N 2.9Å; G167-Q171 WeakPolarHBondContact O-CB 3.12Å; G167-Q171 PolarHBondContact O-N 2.92Å
168H98.3Very high98.1Very high54 Ų5439.3 Ų39.325%0.2520%0.201CC..Hα-helixtrans-65.5-44.3177.1-174.2100000111.6L84 F164 S165 I166 I170 Q171 Y172L84-H168 HydrophobicContact CD1-CB 4.34Å; F164-H168 AromaticContact CD1-CD2 3.5Å; F164-H168 AromaticContact CD1-NE2 3.57Å; F164-H168 AromaticContact CE1-NE2 3.91Å; S165-H168 WeakPolarHBondContact O-CB 3.5Å; S165-H168 PolarHBondContact O-N 3.27Å; S165-H168 PolarHBondContact OG-N 3.2Å; I166-H168 PolarHBondContact O-N 3.37Å; H168-I170 PolarHBondContact O-N 2.63Å; H168-Q171 PolarHBondContact O-N 2.74Å; H168-Y172 WeakPolarHBondContact O-CB 3.2Å; H168-Y172 PolarHBondContact O-N 3.49Å
169L98.7Very high98.1Very high0 Ų038.3 Ų38.30%020%0.195CC..Hα-helixtrans-59.4-46.7177.1-65.4174.9000111.5V19 P39 F41 F164 S165 I166 Y172 I173 L185 T187V19-L169 HydrophobicContact CB-CD2 4.1Å; V19-L169 HydrophobicContact CG1-CD1 4Å; V19-L169 HydrophobicContact CG1-CD2 4.21Å; V19-L169 HydrophobicContact CG2-CD2 3.77Å; P39-L169 HydrophobicContact CB-CD2 3.84Å; P39-L169 HydrophobicContact CG-CD2 3.93Å; F41-L169 HydrophobicContact CE1-CD2 4.11Å; F41-L169 HydrophobicContact CZ-CD2 4.05Å; F164-L169 HydrophobicContact CB-CD2 3.72Å; F164-L169 HydrophobicContact CB-CG 4.06Å; F164-L169 HydrophobicContact CD2-CD2 4.46Å; F164-L169 HydrophobicContact CG-CD2 4.38Å; S165-L169 WeakPolarHBondContact O-CG 3.34Å; S165-L169 PolarHBondContact O-N 2.87Å; I166-L169 PolarHBondContact O-N 3.04Å; L169-Y172 PolarHBondContact O-N 2.72Å; L169-I173 WeakPolarHBondContact O-CB 3.27Å; L169-I173 WeakPolarHBondContact O-CD1 3.25Å; L169-I173 WeakPolarHBondContact O-CG1 3.44Å; L169-I173 PolarHBondContact O-N 2.95Å; L169-L185 HydrophobicContact CB-CD2 3.7Å; L169-L185 HydrophobicContact CD1-CD2 4.24Å; L169-T187 HydrophobicContact CD1-CG2 4.06Å
170I98.7Very high98.1Very high0 Ų040.7 Ų40.70%021%0.206CC..Hα-helixtrans-62.1-49.2177.6-67.9167.2000110.7V73 I75 A87 V91 I166 G167 H168 Y172 I173 T174 L185V73-I170 HydrophobicContact CG1-CD1 4.32Å; I75-I170 HydrophobicContact CD1-CD1 4.44Å; I75-I170 HydrophobicContact CD1-CG1 4.48Å; A87-I170 HydrophobicContact CB-CB 4.1Å; A87-I170 HydrophobicContact CB-CG2 4.04Å; V91-I170 HydrophobicContact CG2-CD1 3.62Å; I166-I170 HydrophobicContact CG2-CD1 3.87Å; I166-I170 WeakPolarHBondContact O-CG1 3.46Å; I166-I170 PolarHBondContact O-N 3.34Å; G167-I170 PolarHBondContact O-N 2.9Å; H168-I170 PolarHBondContact O-N 2.63Å; I170-Y172 PolarHBondContact O-N 2.9Å; I170-I173 PolarHBondContact O-N 2.94Å; I170-T174 HydrophobicContact CG2-CG2 4.19Å; I170-T174 WeakPolarHBondContact O-CB 3.37Å; I170-T174 WeakPolarHBondContact O-CG2 3.41Å; I170-T174 PolarHBondContact O-N 2.81Å; I170-T174 PolarHBondContact O-OG1 3.08Å; I170-T174 VanDerWaalsContact O-OG1 3.1Å; I170-L185 HydrophobicContact CG1-CD2 4.04Å
171Q98.6Very high98.1Very high34 Ų3440 Ų4016%0.15920%0.196CC..Hα-helixtrans-56.4-52.4179172.2-98.4-33.600110.5V82 L84 G167 H168 I173 T174 E175V82-Q171 VanDerWaalsContact O-CG 3.28Å; V82-Q171 WeakPolarHBondContact O-CG 3.24Å; L84-Q171 HydrophobicContact CB-CB 4.41Å; L84-Q171 HydrophobicContact CB-CG 4.33Å; G167-Q171 WeakPolarHBondContact O-CB 3.12Å; G167-Q171 PolarHBondContact O-N 2.92Å; H168-Q171 PolarHBondContact O-N 2.74Å; Q171-I173 PolarHBondContact O-N 3.24Å; Q171-T174 PolarHBondContact O-N 3.02Å; Q171-T174 PolarHBondContact O-OG1 3.28Å; Q171-E175 PolarHBondContact NE2-OE1 2.8Å; Q171-E175 PolarHBondContact O-N 3.32Å
172Y98.6Very high98.2Very high42 Ų4235.7 Ų35.717%0.16517%0.173CC..Hα-helixtrans-60-46-179.4-168-79.5000112.6N38 P39 F41 H168 L169 I170 T174 E175 Y176N38-Y172 HydrophobicContact CB-CE2 3.76Å; N38-Y172 WeakPolarHBondContact CB-OH 3.03Å; P39-Y172 HydrophobicContact CG-CD1 4.45Å; P39-Y172 HydrophobicContact CG-CD2 4.45Å; P39-Y172 HydrophobicContact CG-CG 4.17Å; F41-Y172 AromaticContact CE2-CD1 3.59Å; F41-Y172 HydrophobicContact CE2-CD1 3.59Å; F41-Y172 HydrophobicContact CE2-CE1 4.03Å; F41-Y172 HydrophobicContact CZ-CD1 4.35Å; H168-Y172 WeakPolarHBondContact O-CB 3.2Å; H168-Y172 PolarHBondContact O-N 3.49Å; L169-Y172 PolarHBondContact O-N 2.72Å; I170-Y172 PolarHBondContact O-N 2.9Å; Y172-T174 VanDerWaalsContact C-N 3.32Å; Y172-T174 PolarHBondContact O-N 2.91Å; Y172-E175 PolarHBondContact O-N 3.26Å; Y172-Y176 HydrophobicContact CD1-CE2 4.4Å; Y172-Y176 HydrophobicContact CE1-CD2 4.4Å; Y172-Y176 HydrophobicContact CE1-CE2 4.01Å; Y172-Y176 WeakPolarHBondContact O-CD2 3.34Å
173I98.6Very high98.2Very high8 Ų834.9 Ų34.94%0.04117%0.169CC..Hα-helixtrans-59.3-46.8177.6-67.5161.2000110.4V17 F41 L169 I170 Q171 E175 Y176 V177 L179 L185V17-I173 HydrophobicContact CG1-CD1 3.92Å; V17-I173 HydrophobicContact CG1-CG1 4.37Å; F41-I173 HydrophobicContact CD1-CD1 4.12Å; F41-I173 HydrophobicContact CD1-CG1 4.12Å; F41-I173 HydrophobicContact CD2-CG1 4.27Å; F41-I173 HydrophobicContact CE1-CD1 3.53Å; F41-I173 HydrophobicContact CE1-CG1 3.57Å; F41-I173 HydrophobicContact CE2-CG1 3.75Å; F41-I173 HydrophobicContact CG-CG1 4.43Å; F41-I173 HydrophobicContact CZ-CD1 3.82Å; F41-I173 HydrophobicContact CZ-CG1 3.35Å; L169-I173 WeakPolarHBondContact O-CB 3.27Å; L169-I173 WeakPolarHBondContact O-CD1 3.25Å; L169-I173 WeakPolarHBondContact O-CG1 3.44Å; L169-I173 PolarHBondContact O-N 2.95Å; I170-I173 PolarHBondContact O-N 2.94Å; Q171-I173 PolarHBondContact O-N 3.24Å; I173-E175 PolarHBondContact O-N 3.04Å; I173-Y176 PolarHBondContact O-N 3.16Å; I173-V177 HydrophobicContact CG2-CB 4.14Å; I173-V177 PolarHBondContact O-N 3.06Å; I173-L179 HydrophobicContact CG2-CD1 4.19Å; I173-L179 HydrophobicContact CG2-CD2 3.76Å; I173-L179 HydrophobicContact CG2-CG 4.01Å; I173-L185 HydrophobicContact CD1-CD1 3.62Å; I173-L185 HydrophobicContact CD1-CD2 4.04Å; I173-L185 HydrophobicContact CD1-CG 4.35Å
174T98.6Very high98.3Very high0 Ų031.6 Ų31.60%016%0.155CC..Hα-helixtrans-70.4-13.4-172.165.20000114.1A79 K81 V82 I170 Q171 Y172 Y176 V177 L179A79-T174 HydrophobicContact CB-CG2 3.76Å; K81-T174 WeakPolarHBondContact CA-O 3.31Å; K81-T174 PolarHBondContact N-O 3.47Å; V82-T174 HydrophobicContact CG2-CG2 4.3Å; V82-T174 PolarHBondContact N-OG1 3.35Å; I170-T174 HydrophobicContact CG2-CG2 4.19Å; I170-T174 WeakPolarHBondContact O-CB 3.37Å; I170-T174 WeakPolarHBondContact O-CG2 3.41Å; I170-T174 PolarHBondContact O-N 2.81Å; I170-T174 PolarHBondContact O-OG1 3.08Å; I170-T174 VanDerWaalsContact O-OG1 3.1Å; Q171-T174 PolarHBondContact O-N 3.02Å; Q171-T174 PolarHBondContact O-OG1 3.28Å; Y172-T174 VanDerWaalsContact C-N 3.32Å; Y172-T174 PolarHBondContact O-N 2.91Å; T174-Y176 PolarHBondContact O-N 2.98Å; T174-V177 WeakPolarHBondContact CA-O 3.2Å; T174-L179 HydrophobicContact CG2-CD1 3.93Å; T174-L179 HydrophobicContact CG2-CG 4.09Å
175E98.3Very high98.4Very high84 Ų8431 Ų3139%0.39315%0.152SC..Hα-helixtrans-63.8-32169.2-69.3-174.2165.700112.5Q171 Y172 I173Q171-E175 PolarHBondContact NE2-OE1 2.8Å; Q171-E175 PolarHBondContact O-N 3.32Å; Y172-E175 PolarHBondContact O-N 3.26Å; I173-E175 PolarHBondContact O-N 3.04Å
176Y98.1Very high98.4Very high162 Ų16228.7 Ų28.764%0.63514%0.136SC*.Hα-helixtrans-115.1-34.3-173.3-56.8-82.2000113.2Y172 I173 T174Y172-Y176 HydrophobicContact CD1-CE2 4.4Å; Y172-Y176 HydrophobicContact CE1-CD2 4.4Å; Y172-Y176 HydrophobicContact CE1-CE2 4.01Å; Y172-Y176 WeakPolarHBondContact O-CD2 3.34Å; I173-Y176 PolarHBondContact O-N 3.16Å; T174-Y176 PolarHBondContact O-N 2.98Å
177V98.1Very high98.4Very high68 Ų6828.6 Ų28.641%0.41214%0.135SC..SBendtrans-132.4120-171.6-178.60000109.6K15 I173 T174 L179K15-V177 HydrophobicContact CD-CG1 4.49Å; I173-V177 HydrophobicContact CG2-CB 4.14Å; I173-V177 PolarHBondContact O-N 3.06Å; T174-V177 WeakPolarHBondContact CA-O 3.2Å; V177-L179 PolarHBondContact O-N 2.88Å
178T98.5Very high98.4Very high38 Ų3828.3 Ų28.323%0.23313%0.132CC..  trans-64.2128.3171.6-63.70000110.2K15 K78 A79 H80K15-T178 WeakPolarHBondContact CE-O 3.42Å; K15-T178 PolarHBondContact NZ-O 2.82Å; K78-T178 HydrophobicContact CD-CG2 4.27Å; K78-T178 HydrophobicContact CG-CG2 3.69Å; A79-T178 CarbonylContact O-C 3.47Å; A79-T178 WeakPolarHBondContact O-CA 3.38Å; H80-T178 HydrophobicContact CB-CG2 4.24Å; H80-T178 PolarHBondContact CD2-OG1 2.83Å; H80-T178 VanDerWaalsContact CD2-OG1 3.23Å
179L98.6Very high98.4Very high2 Ų225.8 Ų25.81%0.0112%0.121CC..BIsolated β-bridgetrans-91.4138167.9-57.8174.4000109.5V17 I75 K78 A79 I173 T174 V177V17-L179 HydrophobicContact CG2-CD2 4.24Å; I75-L179 HydrophobicContact CD1-CD1 3.78Å; I75-L179 HydrophobicContact CG1-CB 4.08Å; I75-L179 HydrophobicContact CG1-CD1 3.96Å; I75-L179 HydrophobicContact CG2-CB 4.06Å; K78-L179 CarbonylContact C-O 3.55Å; K78-L179 VanDerWaalsContact CA-O 3.28Å; K78-L179 WeakPolarHBondContact CA-O 3.46Å; A79-L179 HydrophobicContact CB-CB 4.17Å; A79-L179 PolarHBondContact N-O 3.42Å; A79-L179 PolarHBondContact O-N 3.47Å; I173-L179 HydrophobicContact CG2-CD1 4.19Å; I173-L179 HydrophobicContact CG2-CD2 3.76Å; I173-L179 HydrophobicContact CG2-CG 4.01Å; T174-L179 HydrophobicContact CG2-CD1 3.93Å; T174-L179 HydrophobicContact CG2-CG 4.09Å; V177-L179 PolarHBondContact O-N 2.88Å
180E98Very high98.4Very high50 Ų5025.8 Ų25.823%0.23412%0.121CC..  trans-108.1161.2-178.5-63.7-71165.700110.4K14 I75 G182 D183K14-E180 HydrophobicContact CD-CB 4.24Å; K14-E180 HydrophobicContact CD-CG 4.18Å; I75-E180 WeakPolarHBondContact CG2-O 3.23Å; E180-G182 PolarHBondContact O-N 2.86Å; E180-D183 PolarHBondContact N-OD2 2.94Å; E180-D183 WeakPolarHBondContact O-CB 3.18Å; E180-D183 PolarHBondContact O-N 3.44Å
181E97.8Very high98.2Very high49 Ų4927 Ų2723%0.22913%0.131CC..THydrogen-bonded Turntrans-57.3126174.3-175.7-171.6172.700110.6K5 A6 I75 G76K5-E181 HydrophobicContact CB-CG 3.94Å; K5-E181 WeakPolarHBondContact CB-OE1 2.9Å; K5-E181 PolarHBondContact N-OE1 2.95Å; K5-E181 VanDerWaalsContact N-OE1 3.09Å; A6-E181 HydrophobicContact CB-CG 4.09Å; A6-E181 PolarHBondContact N-OE1 3.24Å; I75-E181 WeakPolarHBondContact O-CA 3.47Å; G76-E181 WeakPolarHBondContact O-CG 3.29Å
182G98.1Very high98.1Very high0 Ų026.3 Ų26.30%013%0.133CC..THydrogen-bonded Turntrans91.1-5.8-177.300000114.8F9 G13 I75 E180F9-G182 WeakPolarHBondContact CB-O 3.06Å; G13-G182 VanDerWaalsContact CA-C 3.49Å; G13-G182 WeakPolarHBondContact CA-O 3.48Å; I75-G182 PolarHBondContact O-N 2.89Å; E180-G182 PolarHBondContact O-N 2.86Å
183D98.7Very high98.1Very high0 Ų025 Ų250%013%0.129CC..  trans-64.8149.3170.1-71-17.2000110.9K14 K15 I75 E180K14-D183 WeakPolarHBondContact CA-OD1 3.35Å; K14-D183 WeakPolarHBondContact CB-OD1 3.38Å; K14-D183 PolarHBondContact N-OD1 3.21Å; K15-D183 VanDerWaalsContact CE-OD2 3.27Å; K15-D183 WeakPolarHBondContact CE-OD2 3.35Å; K15-D183 HydrophobicContact CG-CB 4.23Å; K15-D183 VanDerWaalsContact CG-CG 3.48Å; K15-D183 WeakPolarHBondContact CG-OD1 3.28Å; K15-D183 WeakPolarHBondContact CG-OD2 3.28Å; K15-D183 PolarHBondContact N-OD1 3.09Å; K15-D183 IonicContact NZ-OD2 2.96Å; K15-D183 PolarHBondContact NZ-OD2 2.96Å; I75-D183 HydrophobicContact CB-CB 4.44Å; I75-D183 HydrophobicContact CG1-CB 4.34Å; I75-D183 WeakPolarHBondContact CG1-O 2.88Å; I75-D183 PolarHBondContact N-O 2.76Å; E180-D183 PolarHBondContact N-OD2 2.94Å; E180-D183 WeakPolarHBondContact O-CB 3.18Å; E180-D183 PolarHBondContact O-N 3.44Å
184V98.8Very high98Very high1 Ų125.8 Ų25.81%0.00614%0.136CC..EExtended strand (participates in β ladder)trans-117.7133.4-178.5179.50000110.3F9 K15 I16 V17 F49 V73 V74 L186F9-V184 HydrophobicContact CB-CG2 4.28Å; F9-V184 HydrophobicContact CD2-CG2 3.4Å; F9-V184 VanDerWaalsContact CD2-CG2 3.4Å; F9-V184 HydrophobicContact CE2-CG2 3.96Å; F9-V184 HydrophobicContact CG-CG2 4.05Å; K15-V184 PolarHBondContact O-N 3.42Å; I16-V184 CarbonylContact C-O 3.57Å; I16-V184 WeakPolarHBondContact CA-O 3.47Å; V17-V184 PolarHBondContact N-O 3.01Å; F49-V184 HydrophobicContact CE1-CG2 4.45Å; F49-V184 HydrophobicContact CZ-CB 4.08Å; F49-V184 HydrophobicContact CZ-CG2 3.7Å; V73-V184 WeakPolarHBondContact O-CA 3.41Å; V74-V184 HydrophobicContact CG2-CG2 4.31Å; V184-L186 HydrophobicContact CG1-CD2 3.78Å
185L98.8Very high98Very high1 Ų128.5 Ų28.51%0.00515%0.152CC..EExtended strand (participates in β ladder)trans-106.2115.8168.7167.262.2000109.5V17 F41 G72 V73 L169 I170 I173 T187V17-L185 HydrophobicContact CB-CD1 4.46Å; V17-L185 HydrophobicContact CG1-CD1 4.45Å; V17-L185 CarbonylContact O-C 3.57Å; V17-L185 WeakPolarHBondContact O-CA 3.39Å; F41-L185 HydrophobicContact CE1-CD1 4.27Å; G72-L185 CarbonylContact C-O 3.29Å; G72-L185 WeakPolarHBondContact CA-O 3.47Å; V73-L185 HydrophobicContact CB-CB 4.24Å; V73-L185 PolarHBondContact N-O 2.65Å; V73-L185 PolarHBondContact O-N 3.26Å; L169-L185 HydrophobicContact CB-CD2 3.7Å; L169-L185 HydrophobicContact CD1-CD2 4.24Å; I170-L185 HydrophobicContact CG1-CD2 4.04Å; I173-L185 HydrophobicContact CD1-CD1 3.62Å; I173-L185 HydrophobicContact CD1-CD2 4.04Å; I173-L185 HydrophobicContact CD1-CG 4.35Å; L185-T187 HydrophobicContact CD2-CG2 4.49Å; L185-T187 HydrophobicContact CG-CG2 4.22Å
186L98.9Very high98Very high0 Ų024.6 Ų24.60%013%0.134CC..EExtended strand (participates in β ladder)trans-86.6131.6167.9-48.8-175.5000109.5I16 V17 A18 V19 K44 E70 A97 D99 V184I16-L186 HydrophobicContact CG2-CD1 4.06Å; I16-L186 HydrophobicContact CG2-CG 3.91Å; V17-L186 PolarHBondContact O-N 3.18Å; A18-L186 WeakPolarHBondContact CA-O 3.16Å; A18-L186 HydrophobicContact CB-CB 3.83Å; A18-L186 HydrophobicContact CB-CD1 4.19Å; A18-L186 HydrophobicContact CB-CG 4.25Å; V19-L186 PolarHBondContact N-O 2.76Å; K44-L186 HydrophobicContact CD-CD1 4.26Å; E70-L186 VanDerWaalsContact OE2-C 3.3Å; E70-L186 WeakPolarHBondContact OE2-CB 3.31Å; A97-L186 HydrophobicContact CB-CD2 3.54Å; D99-L186 HydrophobicContact CB-CD1 4.26Å; V184-L186 HydrophobicContact CG1-CD2 3.78Å
187T98.7Very high98Very high0 Ų021.7 Ų21.70%013%0.129CC..  trans-102.412.4-161.255.70000114.5V19 N22 E70 L71 V73 M162 I166 L169 L185V19-T187 WeakPolarHBondContact CG1-O 3.38Å; N22-T187 WeakPolarHBondContact CB-O 3.29Å; N22-T187 PolarHBondContact ND2-O 3.27Å; E70-T187 PolarHBondContact OE2-N 3.15Å; L71-T187 WeakPolarHBondContact CB-OG1 3.42Å; L71-T187 WeakPolarHBondContact O-CB 3.45Å; L71-T187 WeakPolarHBondContact O-CG2 3.43Å; L71-T187 PolarHBondContact O-N 3.4Å; L71-T187 PolarHBondContact O-OG1 2.86Å; V73-T187 HydrophobicContact CG2-CG2 3.73Å; M162-T187 HydrophobicContact CE-CG2 4.36Å; M162-T187 WeakPolarHBondContact CE-OG1 3.44Å; I166-T187 HydrophobicContact CG1-CG2 4.34Å; L169-T187 HydrophobicContact CD1-CG2 4.06Å; L185-T187 HydrophobicContact CD2-CG2 4.49Å; L185-T187 HydrophobicContact CG-CG2 4.22Å
188G97.8Very high98Very high1 Ų122.4 Ų22.41%0.0114%0.135CC..  trans92.5162.8-177.800000112.7Y23 E70Y23-G188 WeakPolarHBondContact CE2-O 3.44Å; E70-G188 VanDerWaalsContact CD-N 3.33Å; E70-G188 WeakPolarHBondContact CG-O 3.49Å; E70-G188 WeakPolarHBondContact OE1-CA 3.23Å; E70-G188 VanDerWaalsContact OE2-CA 3.31Å; E70-G188 WeakPolarHBondContact OE2-CA 3.39Å; E70-G188 PolarHBondContact OE2-N 2.79Å
189T98.2Very high98Very high2 Ų222.8 Ų22.81%0.01215%0.147CC..  trans-113.1145.5-176.5-1580000112.4Y23 H26 E68 V69 E70 Q155 V193Y23-T189 WeakPolarHBondContact CB-O 3.27Å; Y23-T189 VanDerWaalsContact CD2-C 3.48Å; Y23-T189 WeakPolarHBondContact CD2-O 3.43Å; H26-T189 VanDerWaalsContact CB-O 3.25Å; H26-T189 WeakPolarHBondContact CB-O 3.34Å; E68-T189 VanDerWaalsContact C-OG1 3.26Å; E68-T189 WeakPolarHBondContact CA-OG1 3.36Å; E68-T189 HydrophobicContact CB-CG2 3.79Å; E68-T189 HydrophobicContact CG-CG2 3.94Å; V69-T189 PolarHBondContact N-OG1 2.92Å; V69-T189 WeakPolarHBondContact O-CA 3.45Å; V69-T189 WeakPolarHBondContact O-CB 3.22Å; V69-T189 PolarHBondContact O-OG1 2.88Å; E70-T189 PolarHBondContact OE1-N 2.81Å; Q155-T189 PolarHBondContact NE2-OG1 2.78Å; T189-V193 HydrophobicContact CG2-CG1 3.86Å
190P97.2Very high98Very high0 Ų024.1 Ų24.10%015%0.154CC..  trans-75.4174.5170.833.4-36.4000112Y23 V69 L145 Q155Y23-P190 HydrophobicContact CD1-CB 3.97Å; Y23-P190 HydrophobicContact CE1-CB 4.22Å; Y23-P190 HydrophobicContact CG-CB 4.37Å; V69-P190 HydrophobicContact CG1-CG 4.25Å; V69-P190 WeakPolarHBondContact O-CD 3.25Å; L145-P190 HydrophobicContact CD1-CG 4.44Å; L145-P190 HydrophobicContact CG-CG 4.48Å; Q155-P190 PolarHBondContact NE2-O 3.26Å
191A96.1Very high98Very high26 Ų2624.2 Ų24.222%0.21516%0.155CC..SBendtrans-62162.6177.600000113D25 E29 Q155D25-A191 HydrophobicContact CB-CB 3.96Å; D25-A191 WeakPolarHBondContact OD2-CB 3.43Å; D25-A191 PolarHBondContact OD2-N 3.3Å; D25-A191 VanDerWaalsContact OD2-N 3.17Å; E29-A191 HydrophobicContact CB-CB 4.48Å; Q155-A191 WeakPolarHBondContact CG-O 3.25Å
192G96.8Very high98.1Very high19 Ų1921.9 Ų21.920%0.19614%0.144CC..  trans101.919.6177.400000114.2E29 H67 K154 Q155 S194E29-G192 VanDerWaalsContact OE1-CA 3.28Å; E29-G192 WeakPolarHBondContact OE1-CA 3.3Å; E29-G192 PolarHBondContact OE1-N 3Å; E29-G192 PolarHBondContact OE2-N 3.19Å; H67-G192 PolarHBondContact CE1-O 2.98Å; K154-G192 CarbonylContact C-O 3.52Å; K154-G192 WeakPolarHBondContact O-CA 3.26Å; Q155-G192 WeakPolarHBondContact CG-O 3.43Å; G192-S194 PolarHBondContact O-N 3.49Å
193V96.8Very high98.1Very high14 Ų1424.5 Ų24.59%0.08516%0.157CC..  trans-61.9135.7175.5-56.80000109.3M30 E68 T189M30-V193 HydrophobicContact CE-CG2 3.5Å; E68-V193 HydrophobicContact CG-CG1 3.86Å; T189-V193 HydrophobicContact CG2-CG1 3.86Å
194S97.2Very high98.1Very high25 Ų2524.6 Ų24.618%0.17516%0.157CC..  trans-146.4157.9-17979.70000112.3Q66 H67 G192Q66-S194 VanDerWaalsContact CA-O 3.31Å; Q66-S194 WeakPolarHBondContact CA-O 3.42Å; H67-S194 PolarHBondContact CD2-O 3.4Å; H67-S194 PolarHBondContact N-O 3.4Å; H67-S194 PolarHBondContact NE2-N 2.96Å; H67-S194 PolarHBondContact NE2-OG 2.87Å; G192-S194 PolarHBondContact O-N 3.49Å
195T98.2Very high98.1Very high57 Ų5724.5 Ų24.535%0.3516%0.157SC..BIsolated β-bridgetrans-72.6136.2-179.5-640000110.9L65 L197L65-T195 CarbonylContact O-C 3.58Å; L65-T195 WeakPolarHBondContact O-CA 3.37Å; T195-L197 HydrophobicContact CG2-CD2 4.29Å
196V98.7Very high98Very high2 Ų224.5 Ų24.51%0.01216%0.157CC..  trans-111.5149.8170.8-610000110.4L65 M100 V149 D200 M202 V216L65-V196 HydrophobicContact CB-CG2 4.33Å; L65-V196 HydrophobicContact CD2-CG2 3.97Å; L65-V196 HydrophobicContact CG-CG2 4.02Å; L65-V196 PolarHBondContact O-N 3.49Å; M100-V196 HydrophobicContact CE-CG2 4.08Å; V149-V196 HydrophobicContact CG1-CG1 4.18Å; V149-V196 HydrophobicContact CG2-CG1 3.89Å; V196-D200 WeakPolarHBondContact CA-OD2 3.39Å; V196-D200 HydrophobicContact CB-CB 4.37Å; V196-M202 HydrophobicContact CG1-CG 4.18Å; V196-M202 HydrophobicContact CG1-SD 3.93Å; V196-M202 HydrophobicContact CG2-SD 4.39Å; V196-V216 HydrophobicContact CB-CG2 4.02Å; V196-V216 HydrophobicContact CG2-CG1 4.21Å; V196-V216 HydrophobicContact CG2-CG2 3.81Å
197L98Very high97.9Very high101 Ų10125.4 Ų25.453%0.52917%0.166SC..  trans-120.6157.7-177.8-60.2176.5000110.9T195 G199 D200 V216T195-L197 HydrophobicContact CG2-CD2 4.29Å; L197-G199 PolarHBondContact O-N 3.42Å; L197-D200 PolarHBondContact N-OD2 2.82Å; L197-D200 VanDerWaalsContact O-CB 3.23Å; L197-D200 WeakPolarHBondContact O-CB 3.44Å; L197-D200 PolarHBondContact O-N 3.22Å; L197-V216 WeakPolarHBondContact O-CB 3.32Å; L197-V216 WeakPolarHBondContact O-CG1 3.42Å
198P98.2Very high97.7Very high82 Ų8233.7 Ų33.753%0.53221%0.211SC..THydrogen-bonded Turntrans-50.3129.2170.8-28.436.5000111.9V58V58-P198 HydrophobicContact CG2-CG 4.05Å
199G98.2Very high97.7Very high47 Ų4736.4 Ų36.449%0.48522%0.224SC..THydrogen-bonded Turntrans97.6-18.7-174.400000114.5L197 V216L197-G199 PolarHBondContact O-N 3.42Å; G199-V216 PolarHBondContact N-O 2.95Å
200D98.6Very high97.7Very high29 Ų2937.1 Ų37.116%0.15523%0.228CC..  trans-64.9149.5175.1-75.5-18.3000111.8V149 N150 V196 L197 V216V149-D200 HydrophobicContact CG1-CB 4.07Å; N150-D200 PolarHBondContact ND2-OD1 3Å; V196-D200 WeakPolarHBondContact CA-OD2 3.39Å; V196-D200 HydrophobicContact CB-CB 4.37Å; L197-D200 PolarHBondContact N-OD2 2.82Å; L197-D200 VanDerWaalsContact O-CB 3.23Å; L197-D200 WeakPolarHBondContact O-CB 3.44Å; L197-D200 PolarHBondContact O-N 3.22Å; D200-V216 HydrophobicContact CB-CB 4.45Å; D200-V216 HydrophobicContact CB-CG2 4.28Å; D200-V216 PolarHBondContact O-N 2.75Å
201I98.6Very high97.7Very high52 Ų5240.9 Ų40.927%0.26725%0.252SS..EExtended strand (participates in β ladder)trans-116.8118.3176.9-58.3-174.1000108.5V149 N150 R213V149-I201 WeakPolarHBondContact CA-O 3.48Å; N150-I201 PolarHBondContact N-O 2.84Å; N150-I201 PolarHBondContact OD1-N 2.75Å; I201-R213 VanDerWaalsContact CD1-NH2 3.26Å; I201-R213 HydrophobicContact CG2-CG 3.82Å
202M98.7Very high97.8Very high0 Ų039.8 Ų39.80%024%0.242CC..EExtended strand (participates in β ladder)trans-94.2131.7172.2-60.1-177.1-65.400109.5V56 H67 L98 M100 K148 V149 V196 R213 F214 V216V56-M202 HydrophobicContact CB-CE 4.23Å; V56-M202 HydrophobicContact CG2-CE 3.74Å; H67-M202 HydrophobicContact CB-SD 3.82Å; L98-M202 HydrophobicContact CD1-CE 3.8Å; L98-M202 HydrophobicContact CD1-SD 4.05Å; M100-M202 HydrophobicContact CE-CE 3.96Å; M100-M202 HydrophobicContact CE-SD 4.02Å; M100-M202 HydrophobicContact SD-CE 3.89Å; M100-M202 HydrophobicContact SD-SD 4.15Å; K148-M202 WeakPolarHBondContact O-CA 3.25Å; V149-M202 HydrophobicContact CG2-CG 4.33Å; V196-M202 HydrophobicContact CG1-CG 4.18Å; V196-M202 HydrophobicContact CG1-SD 3.93Å; V196-M202 HydrophobicContact CG2-SD 4.39Å; M202-R213 CarbonylContact O-C 3.54Å; M202-R213 VanDerWaalsContact O-CA 3.27Å; M202-R213 WeakPolarHBondContact O-CA 3.42Å; M202-F214 HydrophobicContact CE-CB 4.18Å; M202-F214 PolarHBondContact N-O 3.31Å; M202-F214 PolarHBondContact O-N 2.87Å; M202-V216 HydrophobicContact CE-CG2 3.86Å; M202-V216 HydrophobicContact CG-CG2 4.38Å; M202-V216 HydrophobicContact SD-CG2 4.33Å
203E98.7Very high97.9Very high56 Ų5645.6 Ų45.626%0.26226%0.258SS..EExtended strand (participates in β ladder)trans-125.1125.4170-172.4-169.2163.400107.8W146 C147 K148 M212W146-E203 HydrophobicContact CH2-CG 3.86Å; W146-E203 HydrophobicContact CZ3-CB 4.3Å; W146-E203 HydrophobicContact CZ3-CG 3.97Å; W146-E203 WeakPolarHBondContact CZ3-O 3.22Å; C147-E203 CarbonylContact C-O 3.58Å; C147-E203 WeakPolarHBondContact CA-O 3.35Å; K148-E203 PolarHBondContact N-O 3.05Å; K148-E203 PolarHBondContact O-N 2.81Å; E203-M212 WeakPolarHBondContact CA-O 3.48Å
204C98.4Very high98Very high1 Ų145.1 Ų45.11%0.00726%0.255CS..EExtended strand (participates in β ladder)trans-126.8153.5-177.2-520000110.4V69 L96 W146 C147 T211 M212V69-C204 HydrophobicContact CG2-CB 4.33Å; L96-C204 HydrophobicContact CD2-CB 3.78Å; L96-C204 HydrophobicContact CG-CB 4.46Å; W146-C204 CarbonylContact O-C 3.44Å; W146-C204 WeakPolarHBondContact O-CA 3.48Å; W146-C204 WeakPolarHBondContact O-CB 3.11Å; C147-C204 PolarHBondContact SG-SG 3.37Å; C204-T211 CarbonylContact O-C 3.52Å; C204-T211 WeakPolarHBondContact O-CA 3.36Å; C204-M212 HydrophobicContact CB-CE 4.12Å; C204-M212 HydrophobicContact CB-CG 4.2Å; C204-M212 PolarHBondContact N-O 2.95Å; C204-M212 PolarHBondContact O-N 3.23Å
205G98.5Very high98.1Very high0 Ų048.1 Ų48.10%027%0.266CS..EExtended strand (participates in β ladder)trans-143.1159174.600000114.1L96 L145 W146 V210L96-G205 VanDerWaalsContact CD2-CA 3.48Å; L145-G205 WeakPolarHBondContact CA-O 3.34Å; W146-G205 VanDerWaalsContact CE2-CA 3.44Å; W146-G205 PolarHBondContact N-O 3.42Å; W146-G205 VanDerWaalsContact N-O 3.08Å; W146-G205 PolarHBondContact O-N 2.81Å; G205-V210 VanDerWaalsContact CA-O 3.29Å; G205-V210 WeakPolarHBondContact CA-O 3.28Å
206L98.5Very high98.1Very high0 Ų045.4 Ų45.40%025%0.25CC..EExtended strand (participates in β ladder)trans-126.6103.9174.4-174.568.7000108.8L71 L96 I132 L137 V143 D144 L145 N208 I209 V210L71-L206 HydrophobicContact CD1-CD1 4.11Å; L71-L206 HydrophobicContact CD1-CD2 3.71Å; L96-L206 HydrophobicContact CB-CB 4.17Å; L96-L206 HydrophobicContact CD1-CB 4.18Å; L96-L206 HydrophobicContact CD2-CB 4.43Å; L96-L206 HydrophobicContact CG-CB 4.5Å; I132-L206 HydrophobicContact CD1-CD2 3.73Å; L137-L206 HydrophobicContact CD2-CD2 3.82Å; L137-L206 HydrophobicContact CD2-CG 4.49Å; V143-L206 HydrophobicContact CG1-CD1 3.78Å; V143-L206 HydrophobicContact CG1-CG 4.48Å; V143-L206 HydrophobicContact CG2-CD1 4.05Å; V143-L206 HydrophobicContact CG2-CG 4.14Å; D144-L206 CarbonylContact O-C 3.59Å; D144-L206 WeakPolarHBondContact O-CA 3.2Å; L145-L206 HydrophobicContact CB-CD1 4.13Å; L206-N208 PolarHBondContact O-N 2.98Å; L206-I209 WeakPolarHBondContact O-CB 3.46Å; L206-I209 PolarHBondContact O-N 3.21Å; L206-V210 HydrophobicContact CB-CG1 3.92Å; L206-V210 PolarHBondContact N-O 3.44Å; L206-V210 PolarHBondContact O-N 3.43Å
207G95.8Very high98.1Very high19 Ų1951.7 Ų51.720%0.19628%0.276CS..THydrogen-bonded Turntrans47.3-137.3-169.100000111.3D144D144-G207 PolarHBondContact O-N 3.31Å
208N94.7Very high98.1Very high175 Ų17549.2 Ų49.294%0.93626%0.264SS*.THydrogen-bonded Turntrans-97.918170.7-64-26.2000112.3L206L206-N208 PolarHBondContact O-N 2.98Å
209I97.1Very high98.1Very high58 Ų5847.5 Ų47.530%0.29725%0.25SC..THydrogen-bonded Turntrans-92.9-43.7-170-57.2-59.2000112.3R130 I132 E136 L137 L206R130-I209 PolarHBondContact NH2-O 2.72Å; I132-I209 HydrophobicContact CD1-CG2 4.11Å; I132-I209 HydrophobicContact CG1-CG2 4.32Å; I132-I209 HydrophobicContact CG2-CG2 3.74Å; E136-I209 WeakPolarHBondContact O-CD1 3.34Å; L137-I209 HydrophobicContact CD1-CG1 4.28Å; L206-I209 WeakPolarHBondContact O-CB 3.46Å; L206-I209 PolarHBondContact O-N 3.21Å
210V98.2Very high98.1Very high16 Ų1647.5 Ų47.510%0.09724%0.237CC..EExtended strand (participates in β ladder)trans-151.2147.6-178.671.60000111.1L96 R130 I132 G205 L206L96-V210 HydrophobicContact CB-CG1 3.97Å; L96-V210 HydrophobicContact CD2-CG1 4.44Å; R130-V210 HydrophobicContact CG-CG2 4.03Å; I132-V210 HydrophobicContact CD1-CB 4.24Å; I132-V210 HydrophobicContact CD1-CG1 3.56Å; I132-V210 HydrophobicContact CG1-CG1 4.43Å; G205-V210 VanDerWaalsContact CA-O 3.29Å; G205-V210 WeakPolarHBondContact CA-O 3.28Å; L206-V210 HydrophobicContact CB-CG1 3.92Å; L206-V210 PolarHBondContact N-O 3.44Å; L206-V210 PolarHBondContact O-N 3.43Å
211T98.4Very high98Very high80 Ų8048.6 Ų48.649%0.49124%0.241SC..EExtended strand (participates in β ladder)trans-124.5156.8164.555.40000109.2W146 C204W146-T211 HydrophobicContact CH2-CG2 4.3Å; W146-T211 HydrophobicContact CZ2-CG2 3.89Å; C204-T211 CarbonylContact O-C 3.52Å; C204-T211 WeakPolarHBondContact O-CA 3.36Å
212M98.4Very high98Very high2 Ų248.4 Ų48.41%0.0124%0.24CC..EExtended strand (participates in β ladder)trans-146.7148.5172.168.6-170.2-167.800110.6L96 L98 V128 S129 E203 C204 F214L96-M212 HydrophobicContact CB-SD 4.28Å; L96-M212 HydrophobicContact CD2-CE 4.15Å; L96-M212 HydrophobicContact CD2-CG 3.99Å; L96-M212 HydrophobicContact CD2-SD 4.03Å; L96-M212 HydrophobicContact CG-CE 3.84Å; L96-M212 HydrophobicContact CG-SD 3.99Å; L98-M212 HydrophobicContact CB-CE 4.49Å; L98-M212 HydrophobicContact CD1-CE 4.22Å; L98-M212 HydrophobicContact CG-CE 3.76Å; V128-M212 VanDerWaalsContact C-SD 3.6Å; S129-M212 PolarHBondContact N-SD 3.17Å; E203-M212 WeakPolarHBondContact CA-O 3.48Å; C204-M212 HydrophobicContact CB-CE 4.12Å; C204-M212 HydrophobicContact CB-CG 4.2Å; C204-M212 PolarHBondContact N-O 2.95Å; C204-M212 PolarHBondContact O-N 3.23Å; M212-F214 HydrophobicContact CB-CE2 4.04Å; M212-F214 HydrophobicContact CE-CE2 4.22Å; M212-F214 HydrophobicContact CG-CD2 4.24Å; M212-F214 HydrophobicContact CG-CE2 3.83Å; M212-F214 HydrophobicContact SD-CE2 3.8Å
213R98.6Very high97.9Very high142 Ų14251.6 Ų51.654%0.53626%0.256SS..EExtended strand (participates in β ladder)trans-126.9134.9-178.8-173.6179.4178.3173.63.5111.7E52 I201 M202E52-R213 WeakPolarHBondContact OE1-CB 3.33Å; E52-R213 PolarHBondContact OE1-N 3.46Å; I201-R213 VanDerWaalsContact CD1-NH2 3.26Å; I201-R213 HydrophobicContact CG2-CG 3.82Å; M202-R213 CarbonylContact O-C 3.54Å; M202-R213 VanDerWaalsContact O-CA 3.27Å; M202-R213 WeakPolarHBondContact O-CA 3.42Å
214F98.8Very high97.9Very high3 Ų351.3 Ų51.31%0.01326%0.255CS..EExtended strand (participates in β ladder)trans-134.2138178.1-71.9-88.8000111.2I50 E51 V56 P127 M202 M212I50-F214 HydrophobicContact CB-CE1 4.48Å; I50-F214 HydrophobicContact CD1-CD1 3.56Å; I50-F214 HydrophobicContact CD1-CE1 3.5Å; I50-F214 VanDerWaalsContact CD1-CE1 3.5Å; I50-F214 HydrophobicContact CG1-CD1 4.24Å; I50-F214 HydrophobicContact CG1-CE1 3.66Å; I50-F214 HydrophobicContact CG1-CZ 4.41Å; E51-F214 VanDerWaalsContact C-CE1 3.4Å; E51-F214 VanDerWaalsContact C-CZ 3.46Å; E51-F214 WeakPolarHBondContact O-CE1 3.3Å; V56-F214 HydrophobicContact CG2-CB 4.24Å; P127-F214 HydrophobicContact CB-CD1 4.05Å; P127-F214 HydrophobicContact CB-CD2 3.84Å; P127-F214 HydrophobicContact CB-CE1 3.81Å; P127-F214 HydrophobicContact CB-CE2 3.6Å; P127-F214 HydrophobicContact CB-CG 4.06Å; P127-F214 HydrophobicContact CB-CZ 3.58Å; M202-F214 HydrophobicContact CE-CB 4.18Å; M202-F214 PolarHBondContact N-O 3.31Å; M202-F214 PolarHBondContact O-N 2.87Å; M212-F214 HydrophobicContact CB-CE2 4.04Å; M212-F214 HydrophobicContact CE-CE2 4.22Å; M212-F214 HydrophobicContact CG-CD2 4.24Å; M212-F214 HydrophobicContact CG-CE2 3.83Å; M212-F214 HydrophobicContact SD-CE2 3.8Å
215Q98.6Very high97.9Very high89 Ų8955.2 Ų55.242%0.41628%0.275SS..EExtended strand (participates in β ladder)trans-92.1138.5169.1-174.1179.226.600109.6S55 V56S55-Q215 WeakPolarHBondContact CA-O 3.47Å; S55-Q215 WeakPolarHBondContact CB-O 3.45Å; V56-Q215 PolarHBondContact N-O 2.84Å
216V98.7Very high97.8Very high0 Ų059.8 Ų59.80%030%0.297CS..EExtended strand (participates in β ladder)trans-88.7134171.9-175.30000109.5V56 V58 L65 V196 L197 G199 D200 M202V56-V216 CarbonylContact O-C 3.55Å; V56-V216 WeakPolarHBondContact O-CA 3.27Å; V58-V216 HydrophobicContact CG2-CG1 3.66Å; L65-V216 HydrophobicContact CD2-CG1 4.41Å; V196-V216 HydrophobicContact CB-CG2 4.02Å; V196-V216 HydrophobicContact CG2-CG1 4.21Å; V196-V216 HydrophobicContact CG2-CG2 3.81Å; L197-V216 WeakPolarHBondContact O-CB 3.32Å; L197-V216 WeakPolarHBondContact O-CG1 3.42Å; G199-V216 PolarHBondContact N-O 2.95Å; D200-V216 HydrophobicContact CB-CB 4.45Å; D200-V216 HydrophobicContact CB-CG2 4.28Å; D200-V216 PolarHBondContact O-N 2.75Å; M202-V216 HydrophobicContact CE-CG2 3.86Å; M202-V216 HydrophobicContact CG-CG2 4.38Å; M202-V216 HydrophobicContact SD-CG2 4.33Å
217K97.7Very high97.7Very high133 Ų13365.2 Ų65.258%0.57833%0.325SS*.  trans-129.30178.6-70.4-175.1179.7159.90111.9S55 V56 I57 V58S55-K217 VanDerWaalsContact OG-CE 3.25Å; S55-K217 WeakPolarHBondContact OG-CE 3.12Å; S55-K217 PolarHBondContact OG-NZ 3.35Å; V56-K217 PolarHBondContact O-N 2.68Å; I57-K217 CarbonylContact C-O 3.5Å; I57-K217 WeakPolarHBondContact CA-O 3.19Å; I57-K217 HydrophobicContact CD1-CB 3.82Å; V58-K217 PolarHBondContact N-O 2.78Å

Retrieved 217 of 217 residues in 99.7 ms (Link to these results)

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