A0A087YKV9_POEFO Loading...

Dehydrogenase/reductase SDR family member 11

Catalyzes the conversion of the 17-keto group of estrone, 4- and 5-androstenes and 5-alpha-androstanes into their 17-beta-hydroxyl metabolites and the conversion of the 3-keto group of 3-, 3,17- and 3,20- diketosteroids into their 3-hydroxyl metabolites. Exhibits reductive 3-beta-hydroxysteroid dehydrogenase activity toward 5-beta-androstanes, 5-beta-pregnanes, 4-pregnenes and bile acids. May also reduce endogenous and exogenous alpha-dicarbonyl compounds and xenobiotic alicyclic ketones.

AlphaFold DB , UniProt , Accession A0A087YKV9, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 255 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
1M97.4Very high98.4Very high41 Ų4139.2 Ų39.220%0.20220%0.196CC..  0-26.20-69.4-52-71.400114.1R3 W4 L26 Q29 M31 L235M1-R3 VanDerWaalsContact C-N 3.34Å; M1-R3 PolarHBondContact O-N 3.14Å; M1-R3 VanDerWaalsContact O-N 3.14Å; M1-W4 HydrophobicContact CE-CB 4.4Å; M1-W4 WeakPolarHBondContact O-CB 3.31Å; M1-W4 PolarHBondContact O-N 3.07Å; M1-L26 HydrophobicContact CE-CD2 4.1Å; M1-Q29 HydrophobicContact CB-CB 4.26Å; M1-Q29 HydrophobicContact CB-CG 4.32Å; M1-Q29 HydrophobicContact CE-CB 3.82Å; M1-Q29 HydrophobicContact CE-CG 4.03Å; M1-Q29 HydrophobicContact CG-CB 4.37Å; M1-Q29 HydrophobicContact CG-CG 4.02Å; M1-M31 HydrophobicContact CE-SD 4.22Å; M1-L235 HydrophobicContact CE-CB 4.18Å; M1-L235 HydrophobicContact CE-CD1 4.23Å; M1-L235 HydrophobicContact SD-CB 3.66Å
2E97.2Very high98.4Very high128 Ų12836.3 Ų36.360%0.59818%0.182SC*.G310 helixtrans-48.5-44.2-175.3-71.1-55.6150.800116.4W4 K5E2-W4 PolarHBondContact O-N 2.67Å; E2-K5 VanDerWaalsContact CD-CE 3.47Å; E2-K5 WeakPolarHBondContact O-CB 2.94Å; E2-K5 PolarHBondContact O-N 2.7Å; E2-K5 VanDerWaalsContact OE1-CE 3.31Å; E2-K5 WeakPolarHBondContact OE1-CE 3.12Å; E2-K5 IonicContact OE1-NZ 2.7Å; E2-K5 PolarHBondContact OE1-NZ 3.3Å; E2-K5 WeakPolarHBondContact OE2-CD 3.31Å; E2-K5 WeakPolarHBondContact OE2-CE 3.49Å; E2-K5 IonicContact OE2-NZ 2.67Å; E2-K5 PolarHBondContact OE2-NZ 3.47Å
3R97.6Very high98.4Very high75 Ų7534.5 Ų34.528%0.28318%0.179SC..G310 helixtrans-60.9-14.7178.173.6179.2-176.497.6-4.3115M1 R7 D138M1-R3 VanDerWaalsContact C-N 3.34Å; M1-R3 PolarHBondContact O-N 3.14Å; M1-R3 VanDerWaalsContact O-N 3.14Å; R3-R7 WeakPolarHBondContact O-CD 3.47Å; R3-D138 PolarHBondContact NH1-O 2.86Å; R3-D138 IonicContact NH1-OD2 3.15Å; R3-D138 PolarHBondContact NH1-OD2 2.78Å
4W98.5Very high98.4Very high0 Ų032.1 Ų32.10%017%0.166CC..G310 helixtrans-95.6-9.7-179.7-62119.5000113.1M1 E2 G6 R7 M31 V88 D138 H140 L235M1-W4 HydrophobicContact CE-CB 4.4Å; M1-W4 WeakPolarHBondContact O-CB 3.31Å; M1-W4 PolarHBondContact O-N 3.07Å; E2-W4 PolarHBondContact O-N 2.67Å; W4-G6 PolarHBondContact O-N 3.24Å; W4-R7 HydrophobicContact CE3-CB 4.44Å; W4-R7 VanDerWaalsContact CZ3-NH1 3.31Å; W4-R7 VanDerWaalsContact O-CB 3.28Å; W4-R7 WeakPolarHBondContact O-CB 3.42Å; W4-R7 PolarHBondContact O-N 3.01Å; W4-M31 HydrophobicContact CB-CE 3.95Å; W4-M31 HydrophobicContact CB-CG 4.11Å; W4-M31 HydrophobicContact CB-SD 3.85Å; W4-M31 HydrophobicContact CE3-CE 4.35Å; W4-M31 WeakPolarHBondContact O-CG 3.39Å; W4-V88 HydrophobicContact CD2-CG2 4.21Å; W4-V88 HydrophobicContact CE3-CG2 3.62Å; W4-V88 HydrophobicContact CH2-CG2 3.62Å; W4-V88 HydrophobicContact CZ2-CG2 4.14Å; W4-V88 HydrophobicContact CZ3-CG2 3.33Å; W4-D138 WeakPolarHBondContact CH2-O 3.36Å; W4-H140 HydrophobicContact CH2-CB 3.98Å; W4-H140 HydrophobicContact CZ2-CB 4.12Å; W4-L235 HydrophobicContact CZ2-CD2 3.78Å; W4-L235 PolarHBondContact NE1-O 3.03Å
5K98.6Very high98.4Very high101 Ų10131.3 Ų31.344%0.43916%0.164SC..THydrogen-bonded Turntrans-57.2133.7179.1-75.1-171.1179.61620111.1E2 R7 Q29E2-K5 VanDerWaalsContact CD-CE 3.47Å; E2-K5 WeakPolarHBondContact O-CB 2.94Å; E2-K5 PolarHBondContact O-N 2.7Å; E2-K5 VanDerWaalsContact OE1-CE 3.31Å; E2-K5 WeakPolarHBondContact OE1-CE 3.12Å; E2-K5 IonicContact OE1-NZ 2.7Å; E2-K5 PolarHBondContact OE1-NZ 3.3Å; E2-K5 WeakPolarHBondContact OE2-CD 3.31Å; E2-K5 WeakPolarHBondContact OE2-CE 3.49Å; E2-K5 IonicContact OE2-NZ 2.67Å; E2-K5 PolarHBondContact OE2-NZ 3.47Å; K5-R7 PolarHBondContact O-N 2.97Å; K5-R7 VanDerWaalsContact O-N 3.11Å; K5-Q29 WeakPolarHBondContact CG-O 3.34Å
6G98.2Very high98.3Very high46 Ų4630.8 Ų30.847%0.47416%0.163SC..THydrogen-bonded Turntrans72.1-9.8-177.400000115.7W4 G30W4-G6 PolarHBondContact O-N 3.24Å; G6-G30 PolarHBondContact N-O 2.93Å
7R98.8Very high98.3Very high36 Ų3630.5 Ų30.514%0.13617%0.169CC..  trans-75.3159.5174.2-63.7-168.267.3175.38.3111.2R3 W4 K5 M31 R32 D87 D138R3-R7 WeakPolarHBondContact O-CD 3.47Å; W4-R7 HydrophobicContact CE3-CB 4.44Å; W4-R7 VanDerWaalsContact CZ3-NH1 3.31Å; W4-R7 VanDerWaalsContact O-CB 3.28Å; W4-R7 WeakPolarHBondContact O-CB 3.42Å; W4-R7 PolarHBondContact O-N 3.01Å; K5-R7 PolarHBondContact O-N 2.97Å; K5-R7 VanDerWaalsContact O-N 3.11Å; R7-M31 HydrophobicContact CB-CE 4.29Å; R7-R32 PolarHBondContact O-N 3.4Å; R7-D87 HydrophobicContact CB-CB 4.18Å; R7-D87 VanDerWaalsContact CB-OD2 3.32Å; R7-D87 WeakPolarHBondContact CB-OD2 3.34Å; R7-D87 IonicContact CZ-OD1 3.75Å; R7-D87 IonicContact CZ-OD2 3.23Å; R7-D87 IonicContact NE-OD1 2.8Å; R7-D87 IonicContact NE-OD2 3.3Å; R7-D87 PolarHBondContact NE-OD2 3.37Å; R7-D87 VanDerWaalsContact NE-OD2 3.1Å; R7-D87 VanDerWaalsContact NH2-CG 3.35Å; R7-D87 IonicContact NH2-OD1 2.72Å; R7-D87 PolarHBondContact NH2-OD1 2.84Å; R7-D87 IonicContact NH2-OD2 2.85Å; R7-D138 IonicContact CZ-OD1 3.86Å; R7-D138 VanDerWaalsContact CZ-OD1 3.3Å; R7-D138 IonicContact NH1-OD1 3.4Å; R7-D138 PolarHBondContact NH1-OD1 3.05Å; R7-D138 IonicContact NH1-OD2 2.75Å; R7-D138 PolarHBondContact NH1-OD2 3.42Å; R7-D138 IonicContact NH2-OD1 3.69Å; R7-D138 PolarHBondContact NH2-OD1 2.96Å
8V98.9Very high98.3Very high4 Ų430.1 Ų30.12%0.02417%0.166CC..EExtended strand (participates in β ladder)trans-98.1121.2-172.3-177.80000111.1R32 V34 I79 H83 G85 D87 V88V8-R32 CarbonylContact C-O 3.59Å; V8-R32 VanDerWaalsContact CA-O 3.27Å; V8-R32 WeakPolarHBondContact CA-O 3.43Å; V8-R32 HydrophobicContact CG2-CB 4.35Å; V8-R32 HydrophobicContact CG2-CG 4.48Å; V8-V34 HydrophobicContact CG1-CG2 4.21Å; V8-I79 HydrophobicContact CG1-CG2 4.25Å; V8-H83 HydrophobicContact CG2-CB 4.12Å; V8-H83 WeakPolarHBondContact CG2-O 3.34Å; V8-G85 WeakPolarHBondContact CB-O 3.47Å; V8-G85 VanDerWaalsContact CG1-O 3.3Å; V8-G85 WeakPolarHBondContact CG1-O 3.47Å; V8-G85 WeakPolarHBondContact CG2-O 3.47Å; V8-D87 PolarHBondContact N-OD2 3.47Å; V8-D87 WeakPolarHBondContact O-CB 3.46Å; V8-D87 PolarHBondContact O-N 3.34Å; V8-V88 PolarHBondContact O-N 3.17Å
9A98.9Very high98.4Very high0 Ų028.5 Ų28.50%016%0.157CC..EExtended strand (participates in β ladder)trans-104.8131.7168.300000110.8L26 M31 R32 V33 V34 V88A9-L26 HydrophobicContact CB-CD1 3.81Å; A9-M31 HydrophobicContact CB-CE 3.79Å; A9-M31 HydrophobicContact CB-SD 4.36Å; A9-R32 PolarHBondContact N-O 3.04Å; A9-V33 HydrophobicContact CB-CG2 4.4Å; A9-V33 CarbonylContact O-C 3.52Å; A9-V33 VanDerWaalsContact O-CA 3.31Å; A9-V33 WeakPolarHBondContact O-CA 3.47Å; A9-V34 PolarHBondContact O-N 2.99Å; A9-V88 CarbonylContact C-O 3.56Å; A9-V88 WeakPolarHBondContact CA-O 3.18Å; A9-V88 HydrophobicContact CB-CB 4.02Å; A9-V88 HydrophobicContact CB-CG1 4.34Å
10L98.9Very high98.4Very high0 Ų027.7 Ų27.70%016%0.155CC..EExtended strand (participates in β ladder)trans-92129.1163.1171.762.5000108.6T12 V34 M75 F76 I79 V86 V88 I90L10-T12 HydrophobicContact CD2-CG2 4.44Å; L10-T12 HydrophobicContact CG-CG2 4.34Å; L10-V34 WeakPolarHBondContact CA-O 3.19Å; L10-V34 HydrophobicContact CD1-CB 4.44Å; L10-V34 HydrophobicContact CD1-CG1 4.33Å; L10-M75 HydrophobicContact CD1-CE 3.92Å; L10-M75 HydrophobicContact CD1-SD 3.86Å; L10-M75 HydrophobicContact CD2-CE 3.84Å; L10-F76 HydrophobicContact CD2-CE1 4.11Å; L10-F76 HydrophobicContact CD2-CE2 3.87Å; L10-F76 HydrophobicContact CD2-CZ 3.42Å; L10-F76 VanDerWaalsContact CD2-CZ 3.42Å; L10-I79 HydrophobicContact CD1-CD1 4.18Å; L10-V86 HydrophobicContact CB-CG1 3.94Å; L10-V86 HydrophobicContact CB-CG2 4.17Å; L10-V88 PolarHBondContact N-O 2.93Å; L10-I90 PolarHBondContact O-N 3.16Å
11V98.9Very high98.4Very high0 Ų026.6 Ų26.60%015%0.149CC..EExtended strand (participates in β ladder)trans-121.8113171.5-177.10000109.2A14 V22 T23 L26 V33 V34 C36 I90V11-A14 HydrophobicContact CB-CB 4.44Å; V11-A14 HydrophobicContact CG1-CB 4.26Å; V11-V22 HydrophobicContact CG1-CG1 4.45Å; V11-V22 HydrophobicContact CG2-CG1 4.21Å; V11-T23 WeakPolarHBondContact CB-OG1 3.47Å; V11-T23 WeakPolarHBondContact CG1-OG1 3.23Å; V11-L26 HydrophobicContact CG2-CD1 4.05Å; V11-V33 HydrophobicContact CB-CG1 4.3Å; V11-V33 HydrophobicContact CG2-CG1 3.7Å; V11-V34 PolarHBondContact N-O 3.46Å; V11-C36 PolarHBondContact O-N 3.07Å; V11-I90 HydrophobicContact CB-CB 4.49Å; V11-I90 HydrophobicContact CG1-CB 4.4Å; V11-I90 HydrophobicContact CG2-CB 4.13Å; V11-I90 HydrophobicContact CG2-CG1 3.94Å
12T98.9Very high98.5Very high4 Ų424.7 Ų24.73%0.02514%0.14CC..EExtended strand (participates in β ladder)trans-82.2141.7176.768.70000111.1L10 L66 I90 N92 A93L10-T12 HydrophobicContact CD2-CG2 4.44Å; L10-T12 HydrophobicContact CG-CG2 4.34Å; T12-L66 HydrophobicContact CG2-CD1 4.34Å; T12-L66 HydrophobicContact CG2-CD2 4.46Å; T12-I90 PolarHBondContact N-O 3.38Å; T12-I90 PolarHBondContact OG1-O 3.12Å; T12-N92 VanDerWaalsContact O-CB 3.23Å; T12-N92 WeakPolarHBondContact O-CB 3.45Å; T12-N92 PolarHBondContact O-ND2 3.42Å; T12-N92 PolarHBondContact OG1-N 3.21Å; T12-A93 PolarHBondContact O-N 3.48Å; T12-A93 PolarHBondContact OG1-N 3.28Å
13G98.5Very high98.6Very high14 Ų1418.6 Ų18.614%0.14411%0.111CC..THydrogen-bonded Turntrans69.535.9-176.900000113.4S15 C36 N92G13-S15 PolarHBondContact O-N 2.92Å; G13-C36 WeakPolarHBondContact CA-O 3.34Å; G13-C36 PolarHBondContact N-O 3.07Å; G13-N92 PolarHBondContact O-ND2 3.25Å
14A98.6Very high98.6Very high0 Ų018.2 Ų18.20%011%0.11CC..THydrogen-bonded Turntrans-75.1-2.4-173.500000115.1V11 A20 T23 C36 I43V11-A14 HydrophobicContact CB-CB 4.44Å; V11-A14 HydrophobicContact CG1-CB 4.26Å; A14-A20 WeakPolarHBondContact O-CA 3.49Å; A14-A20 WeakPolarHBondContact O-CB 3.28Å; A14-T23 WeakPolarHBondContact CB-OG1 3.2Å; A14-C36 PolarHBondContact N-O 3.39Å; A14-I43 HydrophobicContact CB-CD1 4.33Å; A14-I43 HydrophobicContact CB-CG1 4.38Å
15S97.7Very high98.6Very high20 Ų2018.9 Ų18.914%0.1412%0.115CC..THydrogen-bonded Turntrans-76.6-23.3-173.456.60000114.4G13 A37 N39G13-S15 PolarHBondContact O-N 2.92Å; S15-A37 WeakPolarHBondContact OG-CB 3.31Å; S15-N39 WeakPolarHBondContact CB-O 3.4Å
16V97.6Very high98.6Very high24 Ų2414 Ų1415%0.1459%0.094CC..SBendtrans-154170.5-176.1-61.80000111.8G19 A20 K42 E199V16-G19 PolarHBondContact O-N 2.83Å; V16-A20 PolarHBondContact O-N 2.9Å; V16-K42 HydrophobicContact CG1-CD 3.61Å; V16-K42 VanDerWaalsContact CG1-NZ 3.34Å; V16-E199 WeakPolarHBondContact CG1-OE1 3.4Å
17G98.1Very high98.7Very high25 Ų2511.9 Ų11.926%0.2587%0.072SC..Hα-helixtrans57-140166.800000113.7G19 A20 A21G17-G19 VanDerWaalsContact C-N 3.3Å; G17-G19 PolarHBondContact O-N 2.84Å; G17-A20 PolarHBondContact O-N 3.4Å; G17-A21 PolarHBondContact O-N 3.33Å; G17-A21 VanDerWaalsContact O-N 3.1Å
18I98.8Very high98.7Very high24 Ų2414.1 Ų14.112%0.1238%0.084CC..Hα-helixtrans-55.3-44.7-178.6-64.3167.4000111.3A20 A21 V22 N92 I144 V196 T198 A224 V227I18-A20 PolarHBondContact O-N 2.92Å; I18-A21 PolarHBondContact O-N 3.03Å; I18-V22 HydrophobicContact CG2-CG2 4.04Å; I18-V22 WeakPolarHBondContact O-CB 3.17Å; I18-V22 VanDerWaalsContact O-CG2 3.3Å; I18-V22 WeakPolarHBondContact O-CG2 3.48Å; I18-V22 PolarHBondContact O-N 3.34Å; I18-N92 WeakPolarHBondContact CB-OD1 3.44Å; I18-N92 VanDerWaalsContact CG2-OD1 3.23Å; I18-N92 WeakPolarHBondContact CG2-OD1 3.27Å; I18-I144 HydrophobicContact CD1-CG2 4.45Å; I18-V196 HydrophobicContact CD1-CB 4.34Å; I18-V196 HydrophobicContact CD1-CG1 4.29Å; I18-V196 HydrophobicContact CD1-CG2 4.16Å; I18-V196 HydrophobicContact CG1-CG1 4.15Å; I18-T198 HydrophobicContact CG1-CG2 4.32Å; I18-A224 HydrophobicContact CG1-CB 4.47Å; I18-V227 HydrophobicContact CD1-CG1 4.39Å; I18-V227 HydrophobicContact CD1-CG2 4.11Å; I18-V227 HydrophobicContact CG1-CB 4.29Å; I18-V227 HydrophobicContact CG1-CG1 4.49Å; I18-V227 HydrophobicContact CG1-CG2 4.19Å; I18-V227 HydrophobicContact CG2-CB 3.95Å; I18-V227 HydrophobicContact CG2-CG1 3.55Å
19G98.8Very high98.7Very high0 Ų017.3 Ų17.30%010%0.098CC..Hα-helixtrans-59.5-46.4-179.200000112.5V16 G17 A21 V22 T23 N92V16-G19 PolarHBondContact O-N 2.83Å; G17-G19 VanDerWaalsContact C-N 3.3Å; G17-G19 PolarHBondContact O-N 2.84Å; G19-A21 PolarHBondContact O-N 3.4Å; G19-V22 PolarHBondContact O-N 3.28Å; G19-T23 WeakPolarHBondContact O-CB 3.45Å; G19-T23 PolarHBondContact O-N 3.24Å; G19-T23 PolarHBondContact O-OG1 2.98Å; G19-T23 VanDerWaalsContact O-OG1 3.09Å; G19-N92 WeakPolarHBondContact CA-ND2 3.38Å; G19-N92 PolarHBondContact N-ND2 2.9Å; G19-N92 PolarHBondContact N-OD1 3.24Å
20A98.8Very high98.6Very high12 Ų1217.7 Ų17.710%0.09910%0.102CC..Hα-helixtrans-63-41.7176.700000112.3A14 V16 G17 I18 T23 R24 L46A14-A20 WeakPolarHBondContact O-CA 3.49Å; A14-A20 WeakPolarHBondContact O-CB 3.28Å; V16-A20 PolarHBondContact O-N 2.9Å; G17-A20 PolarHBondContact O-N 3.4Å; I18-A20 PolarHBondContact O-N 2.92Å; A20-T23 PolarHBondContact O-N 3.1Å; A20-R24 WeakPolarHBondContact O-CB 3.48Å; A20-R24 PolarHBondContact O-N 3.46Å; A20-L46 HydrophobicContact CB-CD2 4.03Å
21A98.9Very high98.6Very high5 Ų517.7 Ų17.74%0.04110%0.102CC..Hα-helixtrans-65.5-43.8177.500000112.1G17 I18 G19 R24 A25 A224 A228G17-A21 PolarHBondContact O-N 3.33Å; G17-A21 VanDerWaalsContact O-N 3.1Å; I18-A21 PolarHBondContact O-N 3.03Å; G19-A21 PolarHBondContact O-N 3.4Å; A21-R24 PolarHBondContact O-N 3.01Å; A21-A25 WeakPolarHBondContact O-CB 3.4Å; A21-A25 PolarHBondContact O-N 3.11Å; A21-A224 HydrophobicContact CB-CB 3.59Å; A21-A228 HydrophobicContact CB-CB 4.11Å
22V98.9Very high98.6Very high1 Ų122 Ų221%0.00612%0.119CC..Hα-helixtrans-61.3-48.2174.5171.30000110.3V11 I18 G19 R24 A25 L26 I90 A228 V231V11-V22 HydrophobicContact CG1-CG1 4.45Å; V11-V22 HydrophobicContact CG2-CG1 4.21Å; I18-V22 HydrophobicContact CG2-CG2 4.04Å; I18-V22 WeakPolarHBondContact O-CB 3.17Å; I18-V22 VanDerWaalsContact O-CG2 3.3Å; I18-V22 WeakPolarHBondContact O-CG2 3.48Å; I18-V22 PolarHBondContact O-N 3.34Å; G19-V22 PolarHBondContact O-N 3.28Å; V22-R24 VanDerWaalsContact C-N 3.33Å; V22-R24 PolarHBondContact O-N 3.09Å; V22-A25 PolarHBondContact O-N 3.17Å; V22-L26 HydrophobicContact CG1-CD1 3.93Å; V22-L26 HydrophobicContact CG1-CG 4.19Å; V22-L26 WeakPolarHBondContact O-CG 3.42Å; V22-L26 PolarHBondContact O-N 3.48Å; V22-I90 HydrophobicContact CG1-CG1 4.2Å; V22-I90 HydrophobicContact CG1-CG2 4.26Å; V22-A228 HydrophobicContact CG2-CB 4.07Å; V22-V231 HydrophobicContact CG1-CG1 4.03Å; V22-V231 HydrophobicContact CG2-CB 4.39Å; V22-V231 HydrophobicContact CG2-CG2 3.96Å
23T98.9Very high98.6Very high0 Ų021.8 Ų21.80%012%0.117CC..Hα-helixtrans-54.4-50176.4-730000111.3V11 A14 G19 A20 A25 L26 V27 V33 L46 L59V11-T23 WeakPolarHBondContact CB-OG1 3.47Å; V11-T23 WeakPolarHBondContact CG1-OG1 3.23Å; A14-T23 WeakPolarHBondContact CB-OG1 3.2Å; G19-T23 WeakPolarHBondContact O-CB 3.45Å; G19-T23 PolarHBondContact O-N 3.24Å; G19-T23 PolarHBondContact O-OG1 2.98Å; G19-T23 VanDerWaalsContact O-OG1 3.09Å; A20-T23 PolarHBondContact O-N 3.1Å; T23-A25 PolarHBondContact O-N 3.08Å; T23-L26 PolarHBondContact O-N 2.94Å; T23-V27 VanDerWaalsContact O-CG2 3.28Å; T23-V27 WeakPolarHBondContact O-CG2 3.42Å; T23-V27 PolarHBondContact O-N 3.5Å; T23-V33 HydrophobicContact CG2-CG1 3.93Å; T23-L46 HydrophobicContact CG2-CD2 3.8Å; T23-L59 HydrophobicContact CG2-CD1 3.42Å; T23-L59 VanDerWaalsContact CG2-CD1 3.42Å; T23-L59 HydrophobicContact CG2-CD2 3.52Å; T23-L59 HydrophobicContact CG2-CG 4.05Å
24R98.8Very high98.7Very high67 Ų6721.2 Ų21.225%0.25311%0.111SC..Hα-helixtrans-58.4-46.9177.8-172.3-179.4-66.9119.3-5.3111.6A20 A21 V22 L26 V27 Q28 L46 E49 Y55A20-R24 WeakPolarHBondContact O-CB 3.48Å; A20-R24 PolarHBondContact O-N 3.46Å; A21-R24 PolarHBondContact O-N 3.01Å; V22-R24 VanDerWaalsContact C-N 3.33Å; V22-R24 PolarHBondContact O-N 3.09Å; R24-L26 PolarHBondContact O-N 2.86Å; R24-V27 PolarHBondContact O-N 3.36Å; R24-Q28 VanDerWaalsContact O-CG 3.31Å; R24-Q28 WeakPolarHBondContact O-CG 3.2Å; R24-Q28 PolarHBondContact O-N 3.44Å; R24-L46 HydrophobicContact CB-CD1 4.47Å; R24-L46 VanDerWaalsContact NH2-CD1 3.28Å; R24-E49 IonicContact NH2-OE2 2.97Å; R24-E49 PolarHBondContact NH2-OE2 3.03Å; R24-Y55 HydrophobicContact CG-CE2 3.95Å
25A98.9Very high98.7Very high13 Ų1321.2 Ų21.211%0.10711%0.111CC..Hα-helixtrans-61.8-42.2179.600000112.3A21 V22 T23 Q28 Q29 A228 T232A21-A25 WeakPolarHBondContact O-CB 3.4Å; A21-A25 PolarHBondContact O-N 3.11Å; V22-A25 PolarHBondContact O-N 3.17Å; T23-A25 PolarHBondContact O-N 3.08Å; A25-Q28 WeakPolarHBondContact O-CB 3.48Å; A25-Q28 PolarHBondContact O-N 2.95Å; A25-Q29 WeakPolarHBondContact O-CG 3.19Å; A25-Q29 PolarHBondContact O-N 3.38Å; A25-Q29 VanDerWaalsContact O-N 3.1Å; A25-A228 HydrophobicContact CB-CB 4.07Å; A25-T232 HydrophobicContact CB-CG2 4.04Å
26L98.9Very high98.7Very high0 Ų020.2 Ų20.20%010%0.104CC..Hα-helixtrans-69.5-36.3178.5-63.5-177.3000112.5M1 A9 V11 V22 T23 R24 Q29 G30 M31 V33 I90 L235M1-L26 HydrophobicContact CE-CD2 4.1Å; A9-L26 HydrophobicContact CB-CD1 3.81Å; V11-L26 HydrophobicContact CG2-CD1 4.05Å; V22-L26 HydrophobicContact CG1-CD1 3.93Å; V22-L26 HydrophobicContact CG1-CG 4.19Å; V22-L26 WeakPolarHBondContact O-CG 3.42Å; V22-L26 PolarHBondContact O-N 3.48Å; T23-L26 PolarHBondContact O-N 2.94Å; R24-L26 PolarHBondContact O-N 2.86Å; L26-Q29 CarbonylContact O-C 3.53Å; L26-Q29 PolarHBondContact O-N 2.78Å; L26-G30 PolarHBondContact O-N 3.41Å; L26-M31 HydrophobicContact CB-CB 4.41Å; L26-M31 HydrophobicContact CB-SD 4.23Å; L26-M31 HydrophobicContact CD2-SD 3.9Å; L26-M31 HydrophobicContact CG-SD 4.43Å; L26-M31 WeakPolarHBondContact O-CB 3.41Å; L26-M31 PolarHBondContact O-N 3.42Å; L26-M31 VanDerWaalsContact O-N 3.09Å; L26-V33 HydrophobicContact CB-CG2 3.59Å; L26-I90 HydrophobicContact CD1-CG1 4.24Å; L26-L235 HydrophobicContact CD2-CD1 3.51Å
27V98.9Very high98.8Very high1 Ų119.5 Ų19.51%0.00610%0.1CC..Hα-helixtrans-65.1-42.7173.3173.80000111.2T23 R24 Q29 G30 V33 C50 Y55 G57 L59T23-V27 VanDerWaalsContact O-CG2 3.28Å; T23-V27 WeakPolarHBondContact O-CG2 3.42Å; T23-V27 PolarHBondContact O-N 3.5Å; R24-V27 PolarHBondContact O-N 3.36Å; V27-Q29 PolarHBondContact O-N 2.89Å; V27-G30 PolarHBondContact O-N 3.08Å; V27-V33 HydrophobicContact CG2-CB 3.94Å; V27-V33 HydrophobicContact CG2-CG2 3.63Å; V27-C50 HydrophobicContact CG1-CB 3.85Å; V27-Y55 HydrophobicContact CG1-CD2 4.17Å; V27-G57 VanDerWaalsContact O-CA 3.27Å; V27-G57 WeakPolarHBondContact O-CA 3.4Å; V27-G57 PolarHBondContact O-N 2.91Å; V27-L59 HydrophobicContact CG2-CB 4.04Å
28Q98.6Very high98.7Very high83 Ų8325.4 Ų25.439%0.38812%0.115SC..Hα-helixtrans-56.3-37.3172.7-76.6171.4-14.100112.1R24 A25 G30 Y55R24-Q28 VanDerWaalsContact O-CG 3.31Å; R24-Q28 WeakPolarHBondContact O-CG 3.2Å; R24-Q28 PolarHBondContact O-N 3.44Å; A25-Q28 WeakPolarHBondContact O-CB 3.48Å; A25-Q28 PolarHBondContact O-N 2.95Å; Q28-G30 PolarHBondContact O-N 3.28Å; Q28-Y55 HydrophobicContact CB-CD1 4.46Å; Q28-Y55 HydrophobicContact CB-CG 4.45Å; Q28-Y55 HydrophobicContact CG-CD1 3.61Å; Q28-Y55 HydrophobicContact CG-CD2 3.61Å; Q28-Y55 HydrophobicContact CG-CE1 3.49Å; Q28-Y55 VanDerWaalsContact CG-CE1 3.49Å; Q28-Y55 HydrophobicContact CG-CE2 3.52Å; Q28-Y55 HydrophobicContact CG-CG 3.69Å; Q28-Y55 VanDerWaalsContact CG-CZ 3.46Å; Q28-Y55 PolarHBondContact NE2-OH 2.96Å
29Q98.5Very high98.5Very high71 Ų7127.7 Ų27.733%0.33213%0.128SC..THydrogen-bonded Turntrans-80.16.8179.1-63.5-66.7-27.400113.8M1 K5 A25 L26 V27M1-Q29 HydrophobicContact CB-CB 4.26Å; M1-Q29 HydrophobicContact CB-CG 4.32Å; M1-Q29 HydrophobicContact CE-CB 3.82Å; M1-Q29 HydrophobicContact CE-CG 4.03Å; M1-Q29 HydrophobicContact CG-CB 4.37Å; M1-Q29 HydrophobicContact CG-CG 4.02Å; K5-Q29 WeakPolarHBondContact CG-O 3.34Å; A25-Q29 WeakPolarHBondContact O-CG 3.19Å; A25-Q29 PolarHBondContact O-N 3.38Å; A25-Q29 VanDerWaalsContact O-N 3.1Å; L26-Q29 CarbonylContact O-C 3.53Å; L26-Q29 PolarHBondContact O-N 2.78Å; V27-Q29 PolarHBondContact O-N 2.89Å
30G98.6Very high98.5Very high8 Ų828.8 Ų28.88%0.08213%0.134CC..THydrogen-bonded Turntrans85.613.2173.600000115G6 L26 V27 Q28 T56G6-G30 PolarHBondContact N-O 2.93Å; L26-G30 PolarHBondContact O-N 3.41Å; V27-G30 PolarHBondContact O-N 3.08Å; Q28-G30 PolarHBondContact O-N 3.28Å; G30-T56 VanDerWaalsContact CA-OG1 3.31Å; G30-T56 WeakPolarHBondContact CA-OG1 3.39Å
31M98.9Very high98.4Very high0 Ų033.3 Ų33.30%016%0.156CC..  trans-81.2155.1176.6-59.2-165.870.200111.8M1 W4 R7 A9 L26 V33 G57 T58 V88M1-M31 HydrophobicContact CE-SD 4.22Å; W4-M31 HydrophobicContact CB-CE 3.95Å; W4-M31 HydrophobicContact CB-CG 4.11Å; W4-M31 HydrophobicContact CB-SD 3.85Å; W4-M31 HydrophobicContact CE3-CE 4.35Å; W4-M31 WeakPolarHBondContact O-CG 3.39Å; R7-M31 HydrophobicContact CB-CE 4.29Å; A9-M31 HydrophobicContact CB-CE 3.79Å; A9-M31 HydrophobicContact CB-SD 4.36Å; L26-M31 HydrophobicContact CB-CB 4.41Å; L26-M31 HydrophobicContact CB-SD 4.23Å; L26-M31 HydrophobicContact CD2-SD 3.9Å; L26-M31 HydrophobicContact CG-SD 4.43Å; L26-M31 WeakPolarHBondContact O-CB 3.41Å; L26-M31 PolarHBondContact O-N 3.42Å; L26-M31 VanDerWaalsContact O-N 3.09Å; M31-V33 HydrophobicContact CB-CG2 4.23Å; M31-G57 WeakPolarHBondContact O-CA 3.47Å; M31-T58 PolarHBondContact O-N 2.91Å; M31-T58 VanDerWaalsContact O-N 3.08Å; M31-V88 HydrophobicContact CE-CB 4.29Å; M31-V88 HydrophobicContact CE-CG2 3.93Å
32R98.9Very high98.4Very high90 Ų9036.8 Ų36.834%0.3417%0.171SC..EExtended strand (participates in β ladder)trans-85.9114.3161.7178.6174.5-59.3113.72.4107.9R7 V8 A9 T58 V60R7-R32 PolarHBondContact O-N 3.4Å; V8-R32 CarbonylContact C-O 3.59Å; V8-R32 VanDerWaalsContact CA-O 3.27Å; V8-R32 WeakPolarHBondContact CA-O 3.43Å; V8-R32 HydrophobicContact CG2-CB 4.35Å; V8-R32 HydrophobicContact CG2-CG 4.48Å; A9-R32 PolarHBondContact N-O 3.04Å; R32-T58 CarbonylContact C-O 3.54Å; R32-T58 WeakPolarHBondContact CA-O 3.41Å; R32-V60 HydrophobicContact CG-CG2 4.4Å
33V98.9Very high98.4Very high0 Ų036.8 Ų36.80%017%0.17CC..EExtended strand (participates in β ladder)trans-106.7122.1-178.1-1750000109.5A9 V11 T23 L26 V27 M31 T58 L59 V60A9-V33 HydrophobicContact CB-CG2 4.4Å; A9-V33 CarbonylContact O-C 3.52Å; A9-V33 VanDerWaalsContact O-CA 3.31Å; A9-V33 WeakPolarHBondContact O-CA 3.47Å; V11-V33 HydrophobicContact CB-CG1 4.3Å; V11-V33 HydrophobicContact CG2-CG1 3.7Å; T23-V33 HydrophobicContact CG2-CG1 3.93Å; L26-V33 HydrophobicContact CB-CG2 3.59Å; V27-V33 HydrophobicContact CG2-CB 3.94Å; V27-V33 HydrophobicContact CG2-CG2 3.63Å; M31-V33 HydrophobicContact CB-CG2 4.23Å; V33-T58 PolarHBondContact N-O 3.44Å; V33-L59 HydrophobicContact CB-CD1 4.16Å; V33-L59 HydrophobicContact CG1-CD1 4.12Å; V33-L59 CarbonylContact O-C 3.57Å; V33-L59 WeakPolarHBondContact O-CA 3.26Å; V33-L59 WeakPolarHBondContact O-CD1 3.43Å; V33-V60 PolarHBondContact O-N 3.43Å
34V98.9Very high98.4Very high1 Ų141.7 Ų41.71%0.00619%0.193CC..EExtended strand (participates in β ladder)trans-91108164.4-177.90000106.7V8 A9 L10 V11 V60 I79V8-V34 HydrophobicContact CG1-CG2 4.21Å; A9-V34 PolarHBondContact O-N 2.99Å; L10-V34 WeakPolarHBondContact CA-O 3.19Å; L10-V34 HydrophobicContact CD1-CB 4.44Å; L10-V34 HydrophobicContact CD1-CG1 4.33Å; V11-V34 PolarHBondContact N-O 3.46Å; V34-V60 WeakPolarHBondContact CA-O 3.34Å; V34-V60 HydrophobicContact CG2-CB 4.25Å; V34-I79 HydrophobicContact CB-CD1 4.21Å; V34-I79 HydrophobicContact CB-CG1 4.39Å; V34-I79 HydrophobicContact CG1-CD1 3.9Å; V34-I79 HydrophobicContact CG1-CG1 4Å; V34-I79 HydrophobicContact CG2-CD1 4.36Å; V34-I79 HydrophobicContact CG2-CG1 4.08Å
35G98.9Very high98.4Very high0 Ų045.1 Ų45.10%021%0.21CC..EExtended strand (participates in β ladder)trans-99123.7178.300000109.7V60 Y62G35-V60 PolarHBondContact N-O 3.09Å; G35-Y62 PolarHBondContact O-N 2.86Å
36C98.8Very high98.3Very high0 Ų044.9 Ų44.90%021%0.207CC..EExtended strand (participates in β ladder)trans-119.9143.8179.977.60000114.1V11 G13 A14 Y62 C64 M75V11-C36 PolarHBondContact O-N 3.07Å; G13-C36 WeakPolarHBondContact CA-O 3.34Å; G13-C36 PolarHBondContact N-O 3.07Å; A14-C36 PolarHBondContact N-O 3.39Å; C36-Y62 WeakPolarHBondContact CA-O 3.48Å; C36-Y62 WeakPolarHBondContact CB-O 3.46Å; C36-C64 HydrophobicContact CB-CB 4.15Å; C36-M75 HydrophobicContact CB-SD 3.49Å; C36-M75 WeakPolarHBondContact CB-SD 3.28Å
37A98.4Very high98.3Very high8 Ų845.7 Ų45.77%0.06621%0.214CC..EExtended strand (participates in β ladder)trans-167.2171.917000000110S15 I43 Y62 K63 C64S15-A37 WeakPolarHBondContact OG-CB 3.31Å; A37-I43 HydrophobicContact CB-CD1 3.69Å; A37-Y62 PolarHBondContact N-O 3.18Å; A37-K63 WeakPolarHBondContact O-CA 3.44Å; A37-C64 CarbonylContact C-O 3.54Å; A37-C64 PolarHBondContact O-N 2.72Å; A37-C64 VanDerWaalsContact O-N 3.13Å
38R96.9Very high98.3Very high150 Ų15047.9 Ų47.957%0.56623%0.232SC*.SBendtrans-63.8-39.5173-65174.9-66.1172.50.4113.1C64 D65R38-C64 PolarHBondContact N-O 3.19Å; R38-D65 WeakPolarHBondContact CD-OD2 3.29Å; R38-D65 HydrophobicContact CG-CB 4.02Å
39N94.7Very high98.3Very high72 Ų7247.8 Ų47.839%0.38523%0.232SC..  trans-96.792.9177.6-174.2-32.2000108.9S15 D41 K42S15-N39 WeakPolarHBondContact CB-O 3.4Å; N39-D41 PolarHBondContact OD1-N 2.78Å; N39-K42 PolarHBondContact OD1-N 2.86Å
40V97.6Very high98.3Very high22 Ų2244.6 Ų44.613%0.13322%0.217CC..  trans-75.4-31-176.768.70000112.3K42 I43 E44 P61 K63V40-K42 VanDerWaalsContact C-N 3.26Å; V40-K42 PolarHBondContact O-N 2.8Å; V40-I43 CarbonylContact O-C 3.56Å; V40-I43 WeakPolarHBondContact O-CA 3.27Å; V40-I43 WeakPolarHBondContact O-CB 3.32Å; V40-I43 PolarHBondContact O-N 3.41Å; V40-E44 HydrophobicContact CG2-CG 4.37Å; V40-E44 PolarHBondContact O-N 3.32Å; V40-P61 HydrophobicContact CG2-CB 3.78Å; V40-K63 HydrophobicContact CB-CB 3.98Å; V40-K63 HydrophobicContact CG1-CB 4.23Å; V40-K63 HydrophobicContact CG2-CB 4.38Å
41D98.3Very high98.3Very high107 Ų10751.7 Ų51.757%0.57225%0.248SC*.Hα-helixtrans-56.6-38.9179.9-49.9-0.4000112N39 I43 E44 K45N39-D41 PolarHBondContact OD1-N 2.78Å; D41-I43 VanDerWaalsContact C-N 3.27Å; D41-I43 PolarHBondContact O-N 3.05Å; D41-E44 PolarHBondContact O-N 2.92Å; D41-K45 PolarHBondContact O-N 3.29Å
42K98.1Very high98.2Very high79 Ų7956.8 Ų56.834%0.34328%0.284SS..Hα-helixtrans-62.6-34.4173.6-74.9-168.7176.7-170.70112.3V16 N39 V40 L46 E199V16-K42 HydrophobicContact CG1-CD 3.61Å; V16-K42 VanDerWaalsContact CG1-NZ 3.34Å; N39-K42 PolarHBondContact OD1-N 2.86Å; V40-K42 VanDerWaalsContact C-N 3.26Å; V40-K42 PolarHBondContact O-N 2.8Å; K42-L46 PolarHBondContact O-N 2.94Å; K42-L46 VanDerWaalsContact O-N 3.16Å; K42-E199 IonicContact NZ-OE1 3.66Å; K42-E199 PolarHBondContact NZ-OE1 2.94Å; K42-E199 IonicContact NZ-OE2 2.8Å
43I98.6Very high98.2Very high0 Ų055 Ų550%029%0.289CS..Hα-helixtrans-77.5-37.3178.7-53.8164.9000110.4A14 A37 V40 D41 L46 A47 L59 P61A14-I43 HydrophobicContact CB-CD1 4.33Å; A14-I43 HydrophobicContact CB-CG1 4.38Å; A37-I43 HydrophobicContact CB-CD1 3.69Å; V40-I43 CarbonylContact O-C 3.56Å; V40-I43 WeakPolarHBondContact O-CA 3.27Å; V40-I43 WeakPolarHBondContact O-CB 3.32Å; V40-I43 PolarHBondContact O-N 3.41Å; D41-I43 VanDerWaalsContact C-N 3.27Å; D41-I43 PolarHBondContact O-N 3.05Å; I43-L46 WeakPolarHBondContact O-CB 3.36Å; I43-L46 PolarHBondContact O-N 3.48Å; I43-A47 PolarHBondContact O-N 3.27Å; I43-L59 HydrophobicContact CG2-CD1 4.17Å; I43-L59 HydrophobicContact CG2-CD2 3.94Å; I43-L59 HydrophobicContact CG2-CG 4.17Å; I43-P61 HydrophobicContact CB-CB 4.08Å; I43-P61 HydrophobicContact CG2-CB 3.81Å; I43-P61 HydrophobicContact CG2-CG 4.17Å
44E98.8Very high98.2Very high103 Ų10358 Ų5848%0.48132%0.319SS..Hα-helixtrans-61.1-44.5172.9-68.7175.1167.900111.5V40 D41 L46 A47 A48 P61V40-E44 HydrophobicContact CG2-CG 4.37Å; V40-E44 PolarHBondContact O-N 3.32Å; D41-E44 PolarHBondContact O-N 2.92Å; E44-L46 VanDerWaalsContact C-N 3.35Å; E44-L46 PolarHBondContact O-N 2.98Å; E44-A47 WeakPolarHBondContact O-CB 3.4Å; E44-A47 PolarHBondContact O-N 3.18Å; E44-A47 VanDerWaalsContact O-N 3.13Å; E44-A48 PolarHBondContact O-N 3.05Å; E44-P61 HydrophobicContact CB-CG 4.36Å; E44-P61 HydrophobicContact CG-CB 3.77Å; E44-P61 HydrophobicContact CG-CG 3.79Å
45K98.6Very high98.1Very high139 Ų13961.5 Ų61.560%0.60433%0.332SS*.Hα-helixtrans-58.6-46.5172.7-174.3-178.2175.7-175.20111.5D41 A47 A48 E49D41-K45 PolarHBondContact O-N 3.29Å; K45-A47 PolarHBondContact O-N 3.47Å; K45-A48 PolarHBondContact O-N 3.35Å; K45-E49 WeakPolarHBondContact CE-OE1 3.12Å; K45-E49 WeakPolarHBondContact O-CG 3.48Å; K45-E49 PolarHBondContact O-N 2.82Å
46L98.6Very high98Very high8 Ų866.7 Ų66.74%0.04236%0.364CS..Hα-helixtrans-60.5-35.6176.1-179.760.7000112.1A20 T23 R24 K42 I43 E44 E49 C50 L59A20-L46 HydrophobicContact CB-CD2 4.03Å; T23-L46 HydrophobicContact CG2-CD2 3.8Å; R24-L46 HydrophobicContact CB-CD1 4.47Å; R24-L46 VanDerWaalsContact NH2-CD1 3.28Å; K42-L46 PolarHBondContact O-N 2.94Å; K42-L46 VanDerWaalsContact O-N 3.16Å; I43-L46 WeakPolarHBondContact O-CB 3.36Å; I43-L46 PolarHBondContact O-N 3.48Å; E44-L46 VanDerWaalsContact C-N 3.35Å; E44-L46 PolarHBondContact O-N 2.98Å; L46-E49 PolarHBondContact O-N 3.23Å; L46-C50 WeakPolarHBondContact O-CB 3.48Å; L46-C50 PolarHBondContact O-N 2.77Å; L46-C50 PolarHBondContact O-SG 3.45Å; L46-L59 HydrophobicContact CB-CD2 4Å; L46-L59 HydrophobicContact CD2-CD2 3.89Å; L46-L59 HydrophobicContact CG-CD2 3.72Å
47A98.6Very high98Very high18 Ų1867.2 Ų67.215%0.14937%0.37CS..Hα-helixtrans-66.1-44.7177.400000111.1I43 E44 K45 E49 C50 Q51 L59 P61I43-A47 PolarHBondContact O-N 3.27Å; E44-A47 WeakPolarHBondContact O-CB 3.4Å; E44-A47 PolarHBondContact O-N 3.18Å; E44-A47 VanDerWaalsContact O-N 3.13Å; K45-A47 PolarHBondContact O-N 3.47Å; A47-E49 PolarHBondContact O-N 2.85Å; A47-C50 PolarHBondContact O-N 3.05Å; A47-Q51 WeakPolarHBondContact O-CB 3.25Å; A47-Q51 PolarHBondContact O-N 3.22Å; A47-L59 HydrophobicContact CB-CB 3.85Å; A47-L59 HydrophobicContact CB-CD2 3.93Å; A47-L59 HydrophobicContact CB-CG 3.9Å; A47-P61 HydrophobicContact CB-CG 4.04Å
48A98.6Very high98Very high47 Ų4770.2 Ų70.239%0.38839%0.387SS..Hα-helixtrans-62.8-39.6174.800000112.4E44 K45 Q51 S52E44-A48 PolarHBondContact O-N 3.05Å; K45-A48 PolarHBondContact O-N 3.35Å; A48-Q51 PolarHBondContact O-N 3.39Å; A48-S52 WeakPolarHBondContact O-CB 3.36Å; A48-S52 PolarHBondContact O-N 3Å; A48-S52 PolarHBondContact O-OG 3.29Å
49E98.4Very high98.1Very high81 Ų8164 Ų6438%0.37937%0.365SS..Hα-helixtrans-60.6-46.6173.4-73.8173.1-167.800111.4R24 K45 L46 A47 Q51 S52 A53R24-E49 IonicContact NH2-OE2 2.97Å; R24-E49 PolarHBondContact NH2-OE2 3.03Å; K45-E49 WeakPolarHBondContact CE-OE1 3.12Å; K45-E49 WeakPolarHBondContact O-CG 3.48Å; K45-E49 PolarHBondContact O-N 2.82Å; L46-E49 PolarHBondContact O-N 3.23Å; A47-E49 PolarHBondContact O-N 2.85Å; E49-Q51 PolarHBondContact O-N 3.26Å; E49-S52 PolarHBondContact O-N 2.97Å; E49-A53 WeakPolarHBondContact O-CB 3.41Å; E49-A53 PolarHBondContact O-N 3.15Å
50C98.3Very high98.3Very high3 Ų362.4 Ų62.42%0.0236%0.358CS..Hα-helixtrans-64.4-39.9179.4-70.20000112.4V27 L46 A47 G54 Y55V27-C50 HydrophobicContact CG1-CB 3.85Å; L46-C50 WeakPolarHBondContact O-CB 3.48Å; L46-C50 PolarHBondContact O-N 2.77Å; L46-C50 PolarHBondContact O-SG 3.45Å; A47-C50 PolarHBondContact O-N 3.05Å; C50-G54 PolarHBondContact O-N 3.1Å; C50-Y55 HydrophobicContact CB-CD2 3.72Å; C50-Y55 HydrophobicContact CB-CE2 4.3Å; C50-Y55 PolarHBondContact O-N 3.45Å
51Q97.8Very high98.4Very high158 Ų15863.2 Ų63.274%0.73836%0.364SS*.Hα-helixtrans-65.9-45.8176.1-174.2177.321.700111.4A47 A48 E49 A53 G54A47-Q51 WeakPolarHBondContact O-CB 3.25Å; A47-Q51 PolarHBondContact O-N 3.22Å; A48-Q51 PolarHBondContact O-N 3.39Å; E49-Q51 PolarHBondContact O-N 3.26Å; Q51-A53 VanDerWaalsContact C-N 3.26Å; Q51-A53 PolarHBondContact O-N 2.83Å; Q51-G54 PolarHBondContact O-N 2.95Å
52S98.3Very high98.4Very high106 Ų10661 Ų6174%0.74135%0.348SS*.Hα-helixtrans-64.3-32.4179.1-57.60000112.3A48 E49 G54A48-S52 WeakPolarHBondContact O-CB 3.36Å; A48-S52 PolarHBondContact O-N 3Å; A48-S52 PolarHBondContact O-OG 3.29Å; E49-S52 PolarHBondContact O-N 2.97Å; S52-G54 PolarHBondContact O-N 3.2Å
53A98Very high98.4Very high54 Ų5463.8 Ų63.845%0.44636%0.36SS..THydrogen-bonded Turntrans-74.3-4.317400000113.8E49 Q51 Y55E49-A53 WeakPolarHBondContact O-CB 3.41Å; E49-A53 PolarHBondContact O-N 3.15Å; Q51-A53 VanDerWaalsContact C-N 3.26Å; Q51-A53 PolarHBondContact O-N 2.83Å; A53-Y55 VanDerWaalsContact C-N 3.34Å; A53-Y55 HydrophobicContact CB-CD1 4.06Å; A53-Y55 HydrophobicContact CB-CD2 4.25Å; A53-Y55 HydrophobicContact CB-CE1 3.65Å; A53-Y55 HydrophobicContact CB-CE2 3.83Å; A53-Y55 HydrophobicContact CB-CG 4.33Å; A53-Y55 PolarHBondContact O-N 3.31Å
54G98.1Very high98.4Very high61 Ų6163.9 Ų63.963%0.62936%0.36SS*.THydrogen-bonded Turntrans70.426.3178.200000114.1C50 Q51 S52C50-G54 PolarHBondContact O-N 3.1Å; Q51-G54 PolarHBondContact O-N 2.95Å; S52-G54 PolarHBondContact O-N 3.2Å
55Y98.4Very high98.4Very high75 Ų7561.2 Ų61.229%0.29435%0.349SS..  trans-65.7145.2176.3-60.3-26.1000111.4R24 V27 Q28 C50 A53R24-Y55 HydrophobicContact CG-CE2 3.95Å; V27-Y55 HydrophobicContact CG1-CD2 4.17Å; Q28-Y55 HydrophobicContact CB-CD1 4.46Å; Q28-Y55 HydrophobicContact CB-CG 4.45Å; Q28-Y55 HydrophobicContact CG-CD1 3.61Å; Q28-Y55 HydrophobicContact CG-CD2 3.61Å; Q28-Y55 HydrophobicContact CG-CE1 3.49Å; Q28-Y55 VanDerWaalsContact CG-CE1 3.49Å; Q28-Y55 HydrophobicContact CG-CE2 3.52Å; Q28-Y55 HydrophobicContact CG-CG 3.69Å; Q28-Y55 VanDerWaalsContact CG-CZ 3.46Å; Q28-Y55 PolarHBondContact NE2-OH 2.96Å; C50-Y55 HydrophobicContact CB-CD2 3.72Å; C50-Y55 HydrophobicContact CB-CE2 4.3Å; C50-Y55 PolarHBondContact O-N 3.45Å; A53-Y55 VanDerWaalsContact C-N 3.34Å; A53-Y55 HydrophobicContact CB-CD1 4.06Å; A53-Y55 HydrophobicContact CB-CD2 4.25Å; A53-Y55 HydrophobicContact CB-CE1 3.65Å; A53-Y55 HydrophobicContact CB-CE2 3.83Å; A53-Y55 HydrophobicContact CB-CG 4.33Å; A53-Y55 PolarHBondContact O-N 3.31Å
56T97.2Very high98.4Very high109 Ų10955.3 Ų55.367%0.66932%0.324SS*.SBendtrans-79.8-20.1-172.456.40000113.8G30G30-T56 VanDerWaalsContact CA-OG1 3.31Å; G30-T56 WeakPolarHBondContact CA-OG1 3.39Å
57G98.4Very high98.4Very high12 Ų1257.5 Ų57.512%0.12434%0.34CS..SBendtrans-84.2-176.3173.500000112.3V27 M31V27-G57 VanDerWaalsContact O-CA 3.27Å; V27-G57 WeakPolarHBondContact O-CA 3.4Å; V27-G57 PolarHBondContact O-N 2.91Å; M31-G57 WeakPolarHBondContact O-CA 3.47Å
58T98.6Very high98.4Very high70 Ų7059.7 Ų59.743%0.42935%0.35SS..EExtended strand (participates in β ladder)trans-135.2135.2178.959.20000110.4M31 R32 V33M31-T58 PolarHBondContact O-N 2.91Å; M31-T58 VanDerWaalsContact O-N 3.08Å; R32-T58 CarbonylContact C-O 3.54Å; R32-T58 WeakPolarHBondContact CA-O 3.41Å; V33-T58 PolarHBondContact N-O 3.44Å
59L98.8Very high98.4Very high20 Ų2061.3 Ų61.311%0.10535%0.349CS..EExtended strand (participates in β ladder)trans-96.3127.2168.8179.850.8000110.1T23 V27 V33 I43 L46 A47T23-L59 HydrophobicContact CG2-CD1 3.42Å; T23-L59 VanDerWaalsContact CG2-CD1 3.42Å; T23-L59 HydrophobicContact CG2-CD2 3.52Å; T23-L59 HydrophobicContact CG2-CG 4.05Å; V27-L59 HydrophobicContact CG2-CB 4.04Å; V33-L59 HydrophobicContact CB-CD1 4.16Å; V33-L59 HydrophobicContact CG1-CD1 4.12Å; V33-L59 CarbonylContact O-C 3.57Å; V33-L59 WeakPolarHBondContact O-CA 3.26Å; V33-L59 WeakPolarHBondContact O-CD1 3.43Å; I43-L59 HydrophobicContact CG2-CD1 4.17Å; I43-L59 HydrophobicContact CG2-CD2 3.94Å; I43-L59 HydrophobicContact CG2-CG 4.17Å; L46-L59 HydrophobicContact CB-CD2 4Å; L46-L59 HydrophobicContact CD2-CD2 3.89Å; L46-L59 HydrophobicContact CG-CD2 3.72Å; A47-L59 HydrophobicContact CB-CB 3.85Å; A47-L59 HydrophobicContact CB-CD2 3.93Å; A47-L59 HydrophobicContact CB-CG 3.9Å
60V98.8Very high98.4Very high38 Ų3863.4 Ų63.423%0.2336%0.359CS..EExtended strand (participates in β ladder)trans-106.7105.6171.6-176.40000107.9R32 V33 V34 G35R32-V60 HydrophobicContact CG-CG2 4.4Å; V33-V60 PolarHBondContact O-N 3.43Å; V34-V60 WeakPolarHBondContact CA-O 3.34Å; V34-V60 HydrophobicContact CG2-CB 4.25Å; G35-V60 PolarHBondContact N-O 3.09Å
61P98.8Very high98.5Very high39 Ų3966.4 Ų66.425%0.25337%0.373SS..EExtended strand (participates in β ladder)trans-66.8137.4174.2-1933.2000111.1V40 I43 E44 A47V40-P61 HydrophobicContact CG2-CB 3.78Å; I43-P61 HydrophobicContact CB-CB 4.08Å; I43-P61 HydrophobicContact CG2-CB 3.81Å; I43-P61 HydrophobicContact CG2-CG 4.17Å; E44-P61 HydrophobicContact CB-CG 4.36Å; E44-P61 HydrophobicContact CG-CB 3.77Å; E44-P61 HydrophobicContact CG-CG 3.79Å; A47-P61 HydrophobicContact CB-CG 4.04Å
62Y98.8Very high98.5Very high61 Ų6159 Ų5924%0.23934%0.338CS..EExtended strand (participates in β ladder)trans-139.6126.9175.4-160-81.7000111.3G35 C36 A37 C64 M75 A78G35-Y62 PolarHBondContact O-N 2.86Å; C36-Y62 WeakPolarHBondContact CA-O 3.48Å; C36-Y62 WeakPolarHBondContact CB-O 3.46Å; A37-Y62 PolarHBondContact N-O 3.18Å; Y62-C64 HydrophobicContact CD1-CB 4.13Å; Y62-C64 HydrophobicContact CE1-CB 4.43Å; Y62-M75 HydrophobicContact CD1-CB 3.9Å; Y62-M75 HydrophobicContact CD1-CG 3.61Å; Y62-M75 HydrophobicContact CD1-SD 4.11Å; Y62-M75 HydrophobicContact CE1-CB 3.47Å; Y62-M75 VanDerWaalsContact CE1-CB 3.47Å; Y62-M75 HydrophobicContact CE1-CG 3.71Å; Y62-M75 HydrophobicContact CG-CG 4.06Å; Y62-A78 HydrophobicContact CE2-CB 3.65Å
63K98.8Very high98.5Very high138 Ų13856.4 Ų56.460%0.632%0.316SS*.EExtended strand (participates in β ladder)trans-80.2123.2174.4-173.5178.8175.9-177.90109.8A37 V40A37-K63 WeakPolarHBondContact O-CA 3.44Å; V40-K63 HydrophobicContact CB-CB 3.98Å; V40-K63 HydrophobicContact CG1-CB 4.23Å; V40-K63 HydrophobicContact CG2-CB 4.38Å
64C98.7Very high98.6Very high1 Ų156.9 Ų56.91%0.00732%0.316CS..  trans-153.6126.8176.31780000109.9C36 A37 R38 Y62 M75C36-C64 HydrophobicContact CB-CB 4.15Å; A37-C64 CarbonylContact C-O 3.54Å; A37-C64 PolarHBondContact O-N 2.72Å; A37-C64 VanDerWaalsContact O-N 3.13Å; R38-C64 PolarHBondContact N-O 3.19Å; Y62-C64 HydrophobicContact CD1-CB 4.13Å; Y62-C64 HydrophobicContact CE1-CB 4.43Å; C64-M75 HydrophobicContact CB-SD 4.24Å
65D98.6Very high98.6Very high47 Ų4754 Ų5425%0.25129%0.286SS..  trans-85.4114.1161.7-159.9-19.2000110.5R38 S67 N68 E71R38-D65 WeakPolarHBondContact CD-OD2 3.29Å; R38-D65 HydrophobicContact CG-CB 4.02Å; D65-S67 PolarHBondContact O-N 2.85Å; D65-S67 PolarHBondContact OD1-N 3.39Å; D65-S67 PolarHBondContact OD1-OG 3.37Å; D65-N68 PolarHBondContact O-N 2.95Å; D65-N68 VanDerWaalsContact O-N 3.08Å; D65-E71 PolarHBondContact N-OE2 2.94Å
66L98.6Very high98.6Very high15 Ų1551.2 Ų51.28%0.07928%0.276CS..THydrogen-bonded Turntrans-75.4-12.5-175.2-67.4171.5000113T12 N68 I72 A93 A119T12-L66 HydrophobicContact CG2-CD1 4.34Å; T12-L66 HydrophobicContact CG2-CD2 4.46Å; L66-N68 PolarHBondContact O-N 2.87Å; L66-I72 HydrophobicContact CD2-CD1 4.13Å; L66-I72 HydrophobicContact CD2-CG1 3.84Å; L66-I72 WeakPolarHBondContact O-CD1 3.32Å; L66-A93 HydrophobicContact CD1-CB 3.21Å; L66-A119 HydrophobicContact CB-CB 3.9Å; L66-A119 WeakPolarHBondContact O-CB 3.48Å
67S98.2Very high98.7Very high54 Ų5449.5 Ų49.538%0.37827%0.268SS..THydrogen-bonded Turntrans-77.2-2.4168.264.20000113D65D65-S67 PolarHBondContact O-N 2.85Å; D65-S67 PolarHBondContact OD1-N 3.39Å; D65-S67 PolarHBondContact OD1-OG 3.37Å
68N98.6Very high98.7Very high64 Ų6450 Ų5034%0.34227%0.271SS..  trans-114.3108.8179.4-174.3-11.7000110.5D65 L66 E70 E71 I72D65-N68 PolarHBondContact O-N 2.95Å; D65-N68 VanDerWaalsContact O-N 3.08Å; L66-N68 PolarHBondContact O-N 2.87Å; N68-E70 VanDerWaalsContact C-N 3.3Å; N68-E70 PolarHBondContact O-N 2.79Å; N68-E70 PolarHBondContact OD1-N 2.76Å; N68-E71 HydrophobicContact CB-CB 4.22Å; N68-E71 HydrophobicContact CB-CG 4.18Å; N68-E71 PolarHBondContact ND2-OE1 3.16Å; N68-E71 VanDerWaalsContact ND2-OE1 3.1Å; N68-E71 PolarHBondContact O-N 3.3Å; N68-I72 PolarHBondContact O-N 3.24Å
69E98.6Very high98.7Very high81 Ų8146.8 Ų46.838%0.37925%0.251SS..Hα-helixtrans-58.7-39.7-178.9179.1165.9-157.800112.2E71 I72 L73 I122 R125E69-E71 VanDerWaalsContact C-N 3.28Å; E69-E71 PolarHBondContact O-N 3.35Å; E69-I72 WeakPolarHBondContact O-CA 3.42Å; E69-I72 WeakPolarHBondContact O-CB 3.13Å; E69-I72 PolarHBondContact O-N 3.46Å; E69-L73 HydrophobicContact CG-CD1 4.08Å; E69-L73 HydrophobicContact CG-CG 4.1Å; E69-L73 WeakPolarHBondContact O-CG 3.18Å; E69-L73 PolarHBondContact O-N 2.99Å; E69-I122 HydrophobicContact CB-CD1 4.04Å; E69-I122 HydrophobicContact CG-CD1 3.91Å; E69-I122 HydrophobicContact CG-CG2 4.43Å; E69-R125 IonicContact OE1-CZ 3.1Å; E69-R125 IonicContact OE1-NH1 2.59Å; E69-R125 IonicContact OE1-NH2 3.35Å; E69-R125 PolarHBondContact OE1-NH2 3.01Å
70E98.8Very high98.7Very high125 Ų12550.8 Ų50.858%0.58427%0.268SS*.Hα-helixtrans-63.8-33.7-178.7-66.3-59.5152.900112.5N68 S74N68-E70 VanDerWaalsContact C-N 3.3Å; N68-E70 PolarHBondContact O-N 2.79Å; N68-E70 PolarHBondContact OD1-N 2.76Å; E70-S74 VanDerWaalsContact O-CB 3.27Å; E70-S74 WeakPolarHBondContact O-CB 3.49Å; E70-S74 PolarHBondContact O-N 3.13Å; E70-S74 PolarHBondContact O-OG 3.39Å
71E98.8Very high98.7Very high67 Ų6754.2 Ų54.231%0.31329%0.289SS..Hα-helixtrans-70.1-36.5173.7-73.3-174.1-130.400111.8D65 N68 E69 M75D65-E71 PolarHBondContact N-OE2 2.94Å; N68-E71 HydrophobicContact CB-CB 4.22Å; N68-E71 HydrophobicContact CB-CG 4.18Å; N68-E71 PolarHBondContact ND2-OE1 3.16Å; N68-E71 VanDerWaalsContact ND2-OE1 3.1Å; N68-E71 PolarHBondContact O-N 3.3Å; E69-E71 VanDerWaalsContact C-N 3.28Å; E69-E71 PolarHBondContact O-N 3.35Å; E71-M75 WeakPolarHBondContact O-CB 3.47Å; E71-M75 PolarHBondContact O-N 2.99Å
72I98.9Very high98.7Very high1 Ų158.2 Ų58.21%0.00531%0.307CS..Hα-helixtrans-63.7-48.9173.3-61.5169.5000109.9L66 N68 E69 S74 M75 F76 A119 I122L66-I72 HydrophobicContact CD2-CD1 4.13Å; L66-I72 HydrophobicContact CD2-CG1 3.84Å; L66-I72 WeakPolarHBondContact O-CD1 3.32Å; N68-I72 PolarHBondContact O-N 3.24Å; E69-I72 WeakPolarHBondContact O-CA 3.42Å; E69-I72 WeakPolarHBondContact O-CB 3.13Å; E69-I72 PolarHBondContact O-N 3.46Å; I72-S74 VanDerWaalsContact C-N 3.32Å; I72-S74 PolarHBondContact O-N 3.24Å; I72-M75 HydrophobicContact CG2-CE 4.39Å; I72-M75 WeakPolarHBondContact O-CB 3.39Å; I72-M75 PolarHBondContact O-N 3.34Å; I72-M75 VanDerWaalsContact O-N 3.16Å; I72-F76 HydrophobicContact CG2-CD2 3.79Å; I72-F76 HydrophobicContact CG2-CE2 3.78Å; I72-F76 WeakPolarHBondContact O-CD2 3.34Å; I72-F76 PolarHBondContact O-N 3.06Å; I72-A119 HydrophobicContact CD1-CB 4.04Å; I72-I122 HydrophobicContact CB-CG2 4.23Å; I72-I122 HydrophobicContact CD1-CB 4.35Å; I72-I122 HydrophobicContact CD1-CD1 4.35Å; I72-I122 HydrophobicContact CD1-CG2 4.19Å; I72-I122 HydrophobicContact CG2-CG2 3.66Å
73L98.9Very high98.6Very high53 Ų5356.9 Ų56.928%0.27730%0.303SS..Hα-helixtrans-61-42.3179.3-64-178.8000111.5E69 M75 F76 S77 E126E69-L73 HydrophobicContact CG-CD1 4.08Å; E69-L73 HydrophobicContact CG-CG 4.1Å; E69-L73 WeakPolarHBondContact O-CG 3.18Å; E69-L73 PolarHBondContact O-N 2.99Å; L73-M75 VanDerWaalsContact C-N 3.34Å; L73-M75 PolarHBondContact O-N 2.86Å; L73-F76 PolarHBondContact O-N 3.07Å; L73-S77 WeakPolarHBondContact O-CB 3.41Å; L73-S77 PolarHBondContact O-N 3.11Å; L73-E126 HydrophobicContact CD2-CG 3.97Å
74S98.8Very high98.6Very high64 Ų6458.6 Ų58.645%0.44831%0.311SS..Hα-helixtrans-61.2-42174.8-63.60000111.9E70 I72 S77 A78E70-S74 VanDerWaalsContact O-CB 3.27Å; E70-S74 WeakPolarHBondContact O-CB 3.49Å; E70-S74 PolarHBondContact O-N 3.13Å; E70-S74 PolarHBondContact O-OG 3.39Å; I72-S74 VanDerWaalsContact C-N 3.32Å; I72-S74 PolarHBondContact O-N 3.24Å; S74-S77 WeakPolarHBondContact O-CB 3.44Å; S74-S77 PolarHBondContact O-N 2.62Å; S74-A78 PolarHBondContact O-N 3.5Å
75M98.9Very high98.6Very high0 Ų058.6 Ų58.60%031%0.311CS..Hα-helixtrans-59.8-49.5174179.6-175.664.900111.8L10 C36 Y62 C64 E71 I72 L73 S77 A78 I79L10-M75 HydrophobicContact CD1-CE 3.92Å; L10-M75 HydrophobicContact CD1-SD 3.86Å; L10-M75 HydrophobicContact CD2-CE 3.84Å; C36-M75 HydrophobicContact CB-SD 3.49Å; C36-M75 WeakPolarHBondContact CB-SD 3.28Å; Y62-M75 HydrophobicContact CD1-CB 3.9Å; Y62-M75 HydrophobicContact CD1-CG 3.61Å; Y62-M75 HydrophobicContact CD1-SD 4.11Å; Y62-M75 HydrophobicContact CE1-CB 3.47Å; Y62-M75 VanDerWaalsContact CE1-CB 3.47Å; Y62-M75 HydrophobicContact CE1-CG 3.71Å; Y62-M75 HydrophobicContact CG-CG 4.06Å; C64-M75 HydrophobicContact CB-SD 4.24Å; E71-M75 WeakPolarHBondContact O-CB 3.47Å; E71-M75 PolarHBondContact O-N 2.99Å; I72-M75 HydrophobicContact CG2-CE 4.39Å; I72-M75 WeakPolarHBondContact O-CB 3.39Å; I72-M75 PolarHBondContact O-N 3.34Å; I72-M75 VanDerWaalsContact O-N 3.16Å; L73-M75 VanDerWaalsContact C-N 3.34Å; L73-M75 PolarHBondContact O-N 2.86Å; M75-S77 VanDerWaalsContact C-N 3.31Å; M75-S77 PolarHBondContact O-N 2.79Å; M75-A78 PolarHBondContact O-N 2.8Å; M75-I79 HydrophobicContact CG-CD1 3.93Å; M75-I79 HydrophobicContact CG-CG1 4.46Å; M75-I79 VanDerWaalsContact O-CG1 3.27Å; M75-I79 WeakPolarHBondContact O-CG1 3.23Å; M75-I79 PolarHBondContact O-N 3.22Å
76F98.9Very high98.6Very high17 Ų1756.3 Ų56.38%0.07530%0.299CS..Hα-helixtrans-63-37.2178.5-85.7-87.9000112.5L10 I72 L73 I79 K80 V86 C123 E126 A127L10-F76 HydrophobicContact CD2-CE1 4.11Å; L10-F76 HydrophobicContact CD2-CE2 3.87Å; L10-F76 HydrophobicContact CD2-CZ 3.42Å; L10-F76 VanDerWaalsContact CD2-CZ 3.42Å; I72-F76 HydrophobicContact CG2-CD2 3.79Å; I72-F76 HydrophobicContact CG2-CE2 3.78Å; I72-F76 WeakPolarHBondContact O-CD2 3.34Å; I72-F76 PolarHBondContact O-N 3.06Å; L73-F76 PolarHBondContact O-N 3.07Å; F76-I79 PolarHBondContact O-N 2.81Å; F76-K80 WeakPolarHBondContact O-CB 3.2Å; F76-K80 PolarHBondContact O-N 3.3Å; F76-V86 HydrophobicContact CD1-CG2 4.17Å; F76-V86 HydrophobicContact CE1-CB 4.44Å; F76-V86 HydrophobicContact CE1-CG2 3.83Å; F76-C123 HydrophobicContact CE2-CB 4.29Å; F76-C123 HydrophobicContact CZ-CB 4.31Å; F76-C123 WeakPolarHBondContact CZ-O 3.43Å; F76-E126 HydrophobicContact CB-CB 4.32Å; F76-E126 HydrophobicContact CD1-CB 3.59Å; F76-E126 HydrophobicContact CD2-CB 3.63Å; F76-E126 HydrophobicContact CD2-CG 4.19Å; F76-E126 HydrophobicContact CE1-CB 3.67Å; F76-E126 HydrophobicContact CE2-CB 3.72Å; F76-E126 HydrophobicContact CE2-CG 4.47Å; F76-E126 HydrophobicContact CG-CB 3.57Å; F76-E126 HydrophobicContact CG-CG 4.36Å; F76-E126 HydrophobicContact CZ-CB 3.73Å; F76-A127 HydrophobicContact CE1-CB 4.15Å; F76-A127 HydrophobicContact CZ-CB 4.39Å
77S98.8Very high98.6Very high72 Ų7256.2 Ų56.250%0.50330%0.298SS..Hα-helixtrans-61.4-44173.2-175.40000112.2L73 S74 M75 K80 T81L73-S77 WeakPolarHBondContact O-CB 3.41Å; L73-S77 PolarHBondContact O-N 3.11Å; S74-S77 WeakPolarHBondContact O-CB 3.44Å; S74-S77 PolarHBondContact O-N 2.62Å; M75-S77 VanDerWaalsContact C-N 3.31Å; M75-S77 PolarHBondContact O-N 2.79Å; S77-K80 PolarHBondContact O-N 3.01Å; S77-T81 PolarHBondContact O-N 3.3Å; S77-T81 PolarHBondContact O-OG1 2.86Å
78A98.8Very high98.6Very high23 Ų2353.7 Ų53.719%0.1928%0.28CS..Hα-helixtrans-63.9-44.4175.500000111.9Y62 S74 M75 K80 T81 L82Y62-A78 HydrophobicContact CE2-CB 3.65Å; S74-A78 PolarHBondContact O-N 3.5Å; M75-A78 PolarHBondContact O-N 2.8Å; A78-K80 VanDerWaalsContact C-N 3.34Å; A78-K80 PolarHBondContact O-N 2.87Å; A78-T81 PolarHBondContact O-N 2.96Å; A78-L82 WeakPolarHBondContact O-CB 3.3Å; A78-L82 WeakPolarHBondContact O-CG 3.48Å; A78-L82 PolarHBondContact O-N 3.07Å
79I98.8Very high98.7Very high3 Ų350.6 Ų50.62%0.01526%0.264CS..Hα-helixtrans-60.5-44.6176.6-64.1168.9000110.8V8 L10 V34 M75 F76 T81 H83 K84 V86V8-I79 HydrophobicContact CG1-CG2 4.25Å; L10-I79 HydrophobicContact CD1-CD1 4.18Å; V34-I79 HydrophobicContact CB-CD1 4.21Å; V34-I79 HydrophobicContact CB-CG1 4.39Å; V34-I79 HydrophobicContact CG1-CD1 3.9Å; V34-I79 HydrophobicContact CG1-CG1 4Å; V34-I79 HydrophobicContact CG2-CD1 4.36Å; V34-I79 HydrophobicContact CG2-CG1 4.08Å; M75-I79 HydrophobicContact CG-CD1 3.93Å; M75-I79 HydrophobicContact CG-CG1 4.46Å; M75-I79 VanDerWaalsContact O-CG1 3.27Å; M75-I79 WeakPolarHBondContact O-CG1 3.23Å; M75-I79 PolarHBondContact O-N 3.22Å; F76-I79 PolarHBondContact O-N 2.81Å; I79-T81 VanDerWaalsContact C-N 3.32Å; I79-T81 PolarHBondContact O-N 2.83Å; I79-H83 HydrophobicContact CG2-CB 4.28Å; I79-H83 CarbonylContact O-C 3.56Å; I79-H83 VanDerWaalsContact O-C 3.31Å; I79-H83 VanDerWaalsContact O-CA 3.25Å; I79-H83 WeakPolarHBondContact O-CA 3.22Å; I79-H83 WeakPolarHBondContact O-CB 3.19Å; I79-H83 PolarHBondContact O-N 3.21Å; I79-K84 PolarHBondContact O-N 3.08Å; I79-V86 HydrophobicContact CD1-CG2 4.03Å; I79-V86 HydrophobicContact CG2-CG2 3.75Å
80K98.6Very high98.7Very high104 Ų10446.8 Ų46.845%0.45225%0.246SC..Hα-helixtrans-57.6-47.1176.5179.7174.1-179165.90111.4F76 S77 A78 K84 E133F76-K80 WeakPolarHBondContact O-CB 3.2Å; F76-K80 PolarHBondContact O-N 3.3Å; S77-K80 PolarHBondContact O-N 3.01Å; A78-K80 VanDerWaalsContact C-N 3.34Å; A78-K80 PolarHBondContact O-N 2.87Å; K80-K84 CarbonylContact O-C 3.58Å; K80-K84 WeakPolarHBondContact O-CA 3.29Å; K80-K84 PolarHBondContact O-N 3.06Å; K80-K84 VanDerWaalsContact O-N 3.13Å; K80-E133 WeakPolarHBondContact CD-OE1 3.43Å; K80-E133 VanDerWaalsContact CE-OE1 3.29Å; K80-E133 WeakPolarHBondContact CE-OE1 3.5Å; K80-E133 VanDerWaalsContact NZ-CD 3.33Å; K80-E133 IonicContact NZ-OE1 2.68Å; K80-E133 PolarHBondContact NZ-OE1 3.03Å; K80-E133 IonicContact NZ-OE2 2.99Å; K80-E133 PolarHBondContact NZ-OE2 2.63Å
81T98.4Very high98.7Very high110 Ų11041 Ų4168%0.67522%0.219SC*.Hα-helixtrans-69-46.9-176.8-57.40000112.3S77 A78 I79S77-T81 PolarHBondContact O-N 3.3Å; S77-T81 PolarHBondContact O-OG1 2.86Å; A78-T81 PolarHBondContact O-N 2.96Å; I79-T81 VanDerWaalsContact C-N 3.32Å; I79-T81 PolarHBondContact O-N 2.83Å
82L98.1Very high98.7Very high123 Ų12338.7 Ų38.764%0.64421%0.209SC*.Hα-helixtrans-91.8-25.4-170.3-60.8174.7000113.3A78A78-L82 WeakPolarHBondContact O-CB 3.3Å; A78-L82 WeakPolarHBondContact O-CG 3.48Å; A78-L82 PolarHBondContact O-N 3.07Å
83H98.1Very high98.7Very high33 Ų3339.6 Ų39.615%0.15322%0.216CC..Hα-helixtrans-134.111.9-169.2-51.7-45.9000113.3V8 I79 G85V8-H83 HydrophobicContact CG2-CB 4.12Å; V8-H83 WeakPolarHBondContact CG2-O 3.34Å; I79-H83 HydrophobicContact CG2-CB 4.28Å; I79-H83 CarbonylContact O-C 3.56Å; I79-H83 VanDerWaalsContact O-C 3.31Å; I79-H83 VanDerWaalsContact O-CA 3.25Å; I79-H83 WeakPolarHBondContact O-CA 3.22Å; I79-H83 WeakPolarHBondContact O-CB 3.19Å; I79-H83 PolarHBondContact O-N 3.21Å; H83-G85 PolarHBondContact O-N 3.23Å
84K97.6Very high98.6Very high173 Ų17338.4 Ų38.475%0.75222%0.217SC*.SBendtrans72-36.7-179.9-52.3178.1177.6-178.60114.7I79 K80 R134I79-K84 PolarHBondContact O-N 3.08Å; K80-K84 CarbonylContact O-C 3.58Å; K80-K84 WeakPolarHBondContact O-CA 3.29Å; K80-K84 PolarHBondContact O-N 3.06Å; K80-K84 VanDerWaalsContact O-N 3.13Å; K84-R134 VanDerWaalsContact O-CD 3.28Å; K84-R134 WeakPolarHBondContact O-CD 3.38Å
85G98.6Very high98.6Very high1 Ų136.7 Ų36.71%0.0120%0.203CC..  trans158.6-174.9178.300000113.1V8 H83 S130V8-G85 WeakPolarHBondContact CB-O 3.47Å; V8-G85 VanDerWaalsContact CG1-O 3.3Å; V8-G85 WeakPolarHBondContact CG1-O 3.47Å; V8-G85 WeakPolarHBondContact CG2-O 3.47Å; H83-G85 PolarHBondContact O-N 3.23Å; G85-S130 VanDerWaalsContact CA-OG 3.23Å; G85-S130 WeakPolarHBondContact CA-OG 3.4Å
86V98.9Very high98.5Very high0 Ų037 Ų370%021%0.205CC..  trans-104.5124.9-178.6178.80000110.8L10 F76 I79 V88 C89 A127 S130 M131 R134L10-V86 HydrophobicContact CB-CG1 3.94Å; L10-V86 HydrophobicContact CB-CG2 4.17Å; F76-V86 HydrophobicContact CD1-CG2 4.17Å; F76-V86 HydrophobicContact CE1-CB 4.44Å; F76-V86 HydrophobicContact CE1-CG2 3.83Å; I79-V86 HydrophobicContact CD1-CG2 4.03Å; I79-V86 HydrophobicContact CG2-CG2 3.75Å; V86-V88 WeakPolarHBondContact CG1-O 3.22Å; V86-C89 HydrophobicContact CG1-CB 4.22Å; V86-A127 HydrophobicContact CG1-CB 4.22Å; V86-S130 PolarHBondContact N-OG 2.59Å; V86-M131 VanDerWaalsContact O-CG 3.29Å; V86-M131 WeakPolarHBondContact O-CG 3.49Å; V86-R134 VanDerWaalsContact C-NH2 3.3Å; V86-R134 PolarHBondContact O-NH2 3.12Å
87D98.9Very high98.4Very high13 Ų1338.6 Ų38.67%0.0721%0.213CC..SBendtrans-102.1-29.6176.1-64.6-44.6000113R7 V8 M131 R134 G139 H140R7-D87 HydrophobicContact CB-CB 4.18Å; R7-D87 VanDerWaalsContact CB-OD2 3.32Å; R7-D87 WeakPolarHBondContact CB-OD2 3.34Å; R7-D87 IonicContact CZ-OD1 3.75Å; R7-D87 IonicContact CZ-OD2 3.23Å; R7-D87 IonicContact NE-OD1 2.8Å; R7-D87 IonicContact NE-OD2 3.3Å; R7-D87 PolarHBondContact NE-OD2 3.37Å; R7-D87 VanDerWaalsContact NE-OD2 3.1Å; R7-D87 VanDerWaalsContact NH2-CG 3.35Å; R7-D87 IonicContact NH2-OD1 2.72Å; R7-D87 PolarHBondContact NH2-OD1 2.84Å; R7-D87 IonicContact NH2-OD2 2.85Å; V8-D87 PolarHBondContact N-OD2 3.47Å; V8-D87 WeakPolarHBondContact O-CB 3.46Å; V8-D87 PolarHBondContact O-N 3.34Å; D87-M131 WeakPolarHBondContact O-CE 3.15Å; D87-R134 IonicContact OD1-CZ 3.23Å; D87-R134 IonicContact OD1-NH1 3.32Å; D87-R134 PolarHBondContact OD1-NH1 2.91Å; D87-R134 IonicContact OD1-NH2 3.93Å; D87-R134 PolarHBondContact OD1-NH2 3.02Å; D87-R134 VanDerWaalsContact OD1-NH2 3.15Å; D87-G139 WeakPolarHBondContact O-CA 3.37Å; D87-H140 PolarHBondContact O-N 2.94Å
88V98.9Very high98.1Very high0 Ų037.6 Ų37.60%020%0.202CC..EExtended strand (participates in β ladder)trans-128.7129.7174.5176.30000109W4 V8 A9 L10 M31 V86 I90 H140 L235W4-V88 HydrophobicContact CD2-CG2 4.21Å; W4-V88 HydrophobicContact CE3-CG2 3.62Å; W4-V88 HydrophobicContact CH2-CG2 3.62Å; W4-V88 HydrophobicContact CZ2-CG2 4.14Å; W4-V88 HydrophobicContact CZ3-CG2 3.33Å; V8-V88 PolarHBondContact O-N 3.17Å; A9-V88 CarbonylContact C-O 3.56Å; A9-V88 WeakPolarHBondContact CA-O 3.18Å; A9-V88 HydrophobicContact CB-CB 4.02Å; A9-V88 HydrophobicContact CB-CG1 4.34Å; L10-V88 PolarHBondContact N-O 2.93Å; M31-V88 HydrophobicContact CE-CB 4.29Å; M31-V88 HydrophobicContact CE-CG2 3.93Å; V86-V88 WeakPolarHBondContact CG1-O 3.22Å; V88-I90 HydrophobicContact CG1-CD1 3.62Å; V88-I90 HydrophobicContact CG1-CG1 4.27Å; V88-H140 CarbonylContact C-O 3.31Å; V88-H140 VanDerWaalsContact CA-O 3.22Å; V88-H140 WeakPolarHBondContact CA-O 3.34Å; V88-H140 HydrophobicContact CG2-CB 4.37Å; V88-L235 HydrophobicContact CG1-CD1 4.37Å; V88-L235 HydrophobicContact CG1-CD2 3.91Å; V88-L235 HydrophobicContact CG2-CD2 3.97Å
89C98.9Very high98Very high0 Ų038.2 Ų38.20%020%0.2CC..EExtended strand (participates in β ladder)trans-117.7117.7175.5-175.70000109.5V86 A127 H140 I141 I142V86-C89 HydrophobicContact CG1-CB 4.22Å; C89-A127 HydrophobicContact CB-CB 3.62Å; C89-H140 PolarHBondContact N-O 3.25Å; C89-I141 HydrophobicContact CB-CG1 4.29Å; C89-I141 HydrophobicContact CB-CG2 4.44Å; C89-I141 CarbonylContact O-C 3.54Å; C89-I141 WeakPolarHBondContact O-CA 3.4Å; C89-I142 PolarHBondContact O-N 2.96Å
90I98.9Very high97.9Very high0 Ų039.1 Ų39.10%021%0.207CC..EExtended strand (participates in β ladder)trans-103.5100.9173-44.3-58.8000108.2L10 V11 T12 V22 L26 V88 N92 I142 I144 V231L10-I90 PolarHBondContact O-N 3.16Å; V11-I90 HydrophobicContact CB-CB 4.49Å; V11-I90 HydrophobicContact CG1-CB 4.4Å; V11-I90 HydrophobicContact CG2-CB 4.13Å; V11-I90 HydrophobicContact CG2-CG1 3.94Å; T12-I90 PolarHBondContact N-O 3.38Å; T12-I90 PolarHBondContact OG1-O 3.12Å; V22-I90 HydrophobicContact CG1-CG1 4.2Å; V22-I90 HydrophobicContact CG1-CG2 4.26Å; L26-I90 HydrophobicContact CD1-CG1 4.24Å; V88-I90 HydrophobicContact CG1-CD1 3.62Å; V88-I90 HydrophobicContact CG1-CG1 4.27Å; I90-N92 VanDerWaalsContact C-N 3.32Å; I90-N92 HydrophobicContact CG2-CB 4.08Å; I90-N92 PolarHBondContact O-N 3.1Å; I90-I142 CarbonylContact C-O 3.52Å; I90-I142 WeakPolarHBondContact CA-O 3.29Å; I90-I142 HydrophobicContact CD1-CB 3.76Å; I90-I142 HydrophobicContact CD1-CD1 3.7Å; I90-I142 HydrophobicContact CD1-CG1 4.05Å; I90-I142 HydrophobicContact CD1-CG2 4.49Å; I90-I144 HydrophobicContact CG2-CD1 4.26Å; I90-I144 HydrophobicContact CG2-CG1 4.22Å; I90-V231 HydrophobicContact CD1-CG1 4.04Å
91N98.9Very high97.9Very high3 Ų338.6 Ų38.62%0.01621%0.209CC..EExtended strand (participates in β ladder)trans-79.584.4171.1-67-51.1000108.9L120 C123 T124 I142 N143 I144N91-L120 HydrophobicContact CB-CB 4.3Å; N91-L120 HydrophobicContact CB-CD1 3.84Å; N91-L120 HydrophobicContact CB-CG 3.69Å; N91-L120 PolarHBondContact ND2-O 2.72Å; N91-C123 WeakPolarHBondContact OD1-CB 3.18Å; N91-T124 PolarHBondContact ND2-OG1 3.47Å; N91-I142 PolarHBondContact N-O 3.32Å; N91-N143 WeakPolarHBondContact CB-OD1 3.4Å; N91-N143 PolarHBondContact ND2-OD1 2.83Å; N91-I144 PolarHBondContact O-N 3.46Å
92N98.9Very high97.8Very high20 Ų2041.9 Ų41.911%0.10722%0.221CC..  trans-100.9-31.9-178.6159.788.1000113.4T12 G13 I18 G19 I90 G94 I144T12-N92 VanDerWaalsContact O-CB 3.23Å; T12-N92 WeakPolarHBondContact O-CB 3.45Å; T12-N92 PolarHBondContact O-ND2 3.42Å; T12-N92 PolarHBondContact OG1-N 3.21Å; G13-N92 PolarHBondContact O-ND2 3.25Å; I18-N92 WeakPolarHBondContact CB-OD1 3.44Å; I18-N92 VanDerWaalsContact CG2-OD1 3.23Å; I18-N92 WeakPolarHBondContact CG2-OD1 3.27Å; G19-N92 WeakPolarHBondContact CA-ND2 3.38Å; G19-N92 PolarHBondContact N-ND2 2.9Å; G19-N92 PolarHBondContact N-OD1 3.24Å; I90-N92 VanDerWaalsContact C-N 3.32Å; I90-N92 HydrophobicContact CG2-CB 4.08Å; I90-N92 PolarHBondContact O-N 3.1Å; N92-G94 PolarHBondContact O-N 3.49Å; N92-I144 HydrophobicContact CB-CB 4.4Å; N92-I144 HydrophobicContact CB-CG1 3.65Å
93A98.3Very high97.8Very high19 Ų1940.6 Ų40.616%0.15722%0.222CC..  trans-54.6129.5-178.400000111.2T12 L66 V115T12-A93 PolarHBondContact O-N 3.48Å; T12-A93 PolarHBondContact OG1-N 3.28Å; L66-A93 HydrophobicContact CD1-CB 3.21Å; A93-V115 HydrophobicContact CB-CG1 4.35Å
94G97.5Very high97.7Very high28 Ų2839.7 Ų39.729%0.28922%0.222SC..  trans-170.2159.1178.500000111.1N92 N116N92-G94 PolarHBondContact O-N 3.49Å; G94-N116 WeakPolarHBondContact CA-OD1 3.31Å
95L97.9Very high97.7Very high29 Ų2938 Ų3815%0.15221%0.214CC..  trans-151.3162.8-178.961.988.7000110.9H97 N111 M112 V115 N116 Y161L95-H97 VanDerWaalsContact CD1-CD2 3.45Å; L95-H97 WeakPolarHBondContact CD1-CD2 3.3Å; L95-H97 VanDerWaalsContact CD1-NE2 3.3Å; L95-H97 WeakPolarHBondContact CD1-NE2 3.47Å; L95-N111 WeakPolarHBondContact CD1-OD1 3.28Å; L95-N111 WeakPolarHBondContact CD2-OD1 3.46Å; L95-M112 HydrophobicContact CD1-CG 3.64Å; L95-V115 HydrophobicContact CD2-CB 4.22Å; L95-V115 HydrophobicContact CD2-CG1 4.39Å; L95-V115 HydrophobicContact CD2-CG2 3.98Å; L95-N116 PolarHBondContact N-OD1 2.96Å; L95-N116 PolarHBondContact O-ND2 3.33Å; L95-N116 PolarHBondContact O-OD1 3.45Å; L95-Y161 WeakPolarHBondContact O-CD2 3.48Å
96A97.2Very high97.7Very high5 Ų541.1 Ų41.14%0.04123%0.234CC..  trans-129.1142.2167.100000108.9M112 Y161 F200 H204A96-M112 HydrophobicContact CB-SD 4.46Å; A96-Y161 HydrophobicContact CB-CD2 3.71Å; A96-Y161 HydrophobicContact CB-CE2 4.43Å; A96-Y161 HydrophobicContact CB-CG 3.77Å; A96-F200 HydrophobicContact CB-CE1 4.02Å; A96-F200 HydrophobicContact CB-CE2 4.43Å; A96-F200 HydrophobicContact CB-CZ 3.57Å; A96-H204 HydrophobicContact CB-CB 4.35Å; A96-H204 VanDerWaalsContact CB-ND1 3.33Å; A96-H204 WeakPolarHBondContact CB-ND1 3.48Å; A96-H204 WeakPolarHBondContact O-CA 3.21Å; A96-H204 PolarHBondContact O-ND1 3.49Å
97H96.4Very high97.7Very high52 Ų5248 Ų4824%0.24127%0.266CS..  trans-110.8144.1167.5-66.1-67.9000109L95 E99 G108 N111 M112L95-H97 VanDerWaalsContact CD1-CD2 3.45Å; L95-H97 WeakPolarHBondContact CD1-CD2 3.3Å; L95-H97 VanDerWaalsContact CD1-NE2 3.3Å; L95-H97 WeakPolarHBondContact CD1-NE2 3.47Å; H97-E99 HydrophobicContact CB-CG 3.71Å; H97-E99 PolarHBondContact O-N 2.84Å; H97-G108 PolarHBondContact CD2-O 3.32Å; H97-N111 PolarHBondContact NE2-OD1 3.36Å; H97-M112 HydrophobicContact CB-CE 4.1Å; H97-M112 PolarHBondContact N-SD 3.35Å
98N93.9Very high97.6Very high51 Ų5147.6 Ų47.627%0.27327%0.265SS..  trans-72.977.2172.5-174.8-1.7000110.2D157N98-D157 HydrophobicContact CB-CB 4.47Å; N98-D157 VanDerWaalsContact CG-CG 3.4Å; N98-D157 PolarHBondContact ND2-OD2 3Å; N98-D157 VanDerWaalsContact ND2-OD2 3.08Å; N98-D157 WeakPolarHBondContact OD1-CB 3.49Å; N98-D157 PolarHBondContact OD1-OD1 3.06Å; N98-D157 VanDerWaalsContact OD1-OD1 3.08Å; N98-D157 PolarHBondContact OD1-OD2 3.01Å
99E95.9Very high97.6Very high35 Ų3550 Ų5016%0.16427%0.274CS..  trans-128.984.1-177.8-60.7-67.6-171.400110H97 G104 K105 W109H97-E99 HydrophobicContact CB-CG 3.71Å; H97-E99 PolarHBondContact O-N 2.84Å; E99-G104 WeakPolarHBondContact OE2-CA 3.5Å; E99-K105 PolarHBondContact OE2-N 3.42Å; E99-W109 PolarHBondContact O-NE1 3.09Å
100P96.6Very high97.6Very high23 Ų2357.1 Ų57.115%0.14930%0.301CS..  trans-59.9147.9-178.5-26.536.3000113.5L102 S103 G104 A156P100-L102 PolarHBondContact O-N 2.9Å; P100-S103 PolarHBondContact O-N 2.8Å; P100-S103 VanDerWaalsContact O-N 3.16Å; P100-G104 VanDerWaalsContact O-CA 3.26Å; P100-G104 WeakPolarHBondContact O-CA 3.23Å; P100-G104 PolarHBondContact O-N 2.78Å; P100-A156 HydrophobicContact CB-CB 4.03Å; P100-A156 HydrophobicContact CG-CB 4.38Å
101L97.9Very high97.6Very high93 Ų9359 Ų5949%0.48731%0.311SS..THydrogen-bonded Turntrans-58.6-27-175.4-61.7-179.3000115.1H159 F160L101-H159 HydrophobicContact CD1-CB 3.99Å; L101-H159 HydrophobicContact CG-CB 4.05Å; L101-F160 HydrophobicContact CD2-CB 4.14Å; L101-F160 HydrophobicContact CD2-CD2 3.87Å
102L97.9Very high97.6Very high178 Ų17858.9 Ų58.993%0.93231%0.311SS*.THydrogen-bonded Turntrans-91-14.5-176.2-58.3-177.6000113.9P100P100-L102 PolarHBondContact O-N 2.9Å
103S97.1Very high97.6Very high97 Ų9761.2 Ų61.268%0.67832%0.322SS*.THydrogen-bonded Turntrans-148.7-3.3-169.761.60000114.8P100P100-S103 PolarHBondContact O-N 2.8Å; P100-S103 VanDerWaalsContact O-N 3.16Å
104G96.6Very high97.6Very high14 Ų1463 Ų6314%0.14433%0.329CS..  trans-72.3154.1-174.700000112.8E99 P100E99-G104 WeakPolarHBondContact OE2-CA 3.5Å; P100-G104 VanDerWaalsContact O-CA 3.26Å; P100-G104 WeakPolarHBondContact O-CA 3.23Å; P100-G104 PolarHBondContact O-N 2.78Å
105K97.4Very high97.6Very high136 Ų13662.3 Ų62.359%0.59132%0.319SS*.  trans-79.5129.2175-58.3175.7-177.3174.20109.8E99 E107 G108 W109E99-K105 PolarHBondContact OE2-N 3.42Å; K105-E107 PolarHBondContact O-N 2.87Å; K105-G108 PolarHBondContact O-N 3.02Å; K105-G108 VanDerWaalsContact O-N 3.1Å; K105-W109 PolarHBondContact O-N 2.98Å
106T98.4Very high97.7Very high68 Ų6861 Ų6142%0.41731%0.312SS..Hα-helixtrans-55.4-28.3175.6-48.70000113.1W109 R110T106-W109 HydrophobicContact CG2-CE3 4.42Å; T106-W109 WeakPolarHBondContact O-CB 3.48Å; T106-W109 PolarHBondContact O-N 2.81Å; T106-R110 HydrophobicContact CG2-CG 4.4Å; T106-R110 WeakPolarHBondContact O-CG 3.36Å; T106-R110 PolarHBondContact O-N 3.21Å
107E98.2Very high97.8Very high143 Ų14362.6 Ų62.667%0.66832%0.32SS*.Hα-helixtrans-62.1-43178-68.1166.7-177.200112.4K105 R110 N111K105-E107 PolarHBondContact O-N 2.87Å; E107-R110 PolarHBondContact O-N 2.77Å; E107-N111 WeakPolarHBondContact O-CB 3.19Å; E107-N111 PolarHBondContact O-N 2.89Å
108G97.8Very high97.9Very high6 Ų664.2 Ų64.26%0.06233%0.33CS..Hα-helixtrans-68.8-36.517600000111.9H97 K105 N111 M112H97-G108 PolarHBondContact CD2-O 3.32Å; K105-G108 PolarHBondContact O-N 3.02Å; K105-G108 VanDerWaalsContact O-N 3.1Å; G108-N111 PolarHBondContact O-N 2.8Å; G108-M112 WeakPolarHBondContact O-CE 3.33Å; G108-M112 PolarHBondContact O-N 2.92Å
109W98.6Very high98.1Very high51 Ų5161.9 Ų61.919%0.19332%0.318CS..Hα-helixtrans-61.6-46.6172.4-63.6-15.9000112.6E99 K105 T106 M112 I113 F160E99-W109 PolarHBondContact O-NE1 3.09Å; K105-W109 PolarHBondContact O-N 2.98Å; T106-W109 HydrophobicContact CG2-CE3 4.42Å; T106-W109 WeakPolarHBondContact O-CB 3.48Å; T106-W109 PolarHBondContact O-N 2.81Å; W109-M112 PolarHBondContact O-N 3.44Å; W109-I113 WeakPolarHBondContact O-CG1 3.4Å; W109-I113 PolarHBondContact O-N 3.39Å; W109-F160 HydrophobicContact CB-CD1 4.17Å; W109-F160 HydrophobicContact CB-CD2 4.2Å; W109-F160 HydrophobicContact CB-CE1 3.68Å; W109-F160 HydrophobicContact CB-CE2 3.72Å; W109-F160 HydrophobicContact CB-CG 4.42Å; W109-F160 HydrophobicContact CB-CZ 3.44Å; W109-F160 VanDerWaalsContact CB-CZ 3.44Å; W109-F160 AromaticContact CD1-CD1 3.77Å; W109-F160 AromaticContact CD1-CD2 3.51Å; W109-F160 AromaticContact CD1-CE2 3.94Å; W109-F160 AromaticContact CD1-CG 3.42Å; W109-F160 VanDerWaalsContact CD1-CG 3.42Å; W109-F160 AromaticContact CD2-CD2 3.98Å; W109-F160 HydrophobicContact CD2-CD2 3.98Å; W109-F160 AromaticContact CD2-CE2 3.95Å; W109-F160 HydrophobicContact CD2-CE2 3.95Å; W109-F160 HydrophobicContact CE3-CE2 4.48Å; W109-F160 HydrophobicContact CG-CD1 4.13Å; W109-F160 AromaticContact CG-CD2 3.63Å; W109-F160 HydrophobicContact CG-CD2 3.63Å; W109-F160 HydrophobicContact CG-CE1 4.08Å; W109-F160 AromaticContact CG-CE2 3.58Å; W109-F160 HydrophobicContact CG-CE2 3.58Å; W109-F160 AromaticContact CG-CG 3.92Å; W109-F160 HydrophobicContact CG-CG 3.92Å; W109-F160 AromaticContact CG-CZ 3.82Å; W109-F160 HydrophobicContact CG-CZ 3.82Å; W109-F160 AromaticContact NE1-CD2 3.78Å; W109-F160 AromaticContact NE1-CG 3.89Å; W109-F160 WeakPolarHBondContact O-CE1 3.45Å
110R98.8Very high98.3Very high148 Ų14860.8 Ų60.856%0.55831%0.313SS*.Hα-helixtrans-59.2-48.2174.8-74.8177.3-172.8140.21110.9T106 E107 M112 I113 D114T106-R110 HydrophobicContact CG2-CG 4.4Å; T106-R110 WeakPolarHBondContact O-CG 3.36Å; T106-R110 PolarHBondContact O-N 3.21Å; E107-R110 PolarHBondContact O-N 2.77Å; R110-M112 VanDerWaalsContact C-N 3.3Å; R110-M112 PolarHBondContact O-N 2.81Å; R110-I113 WeakPolarHBondContact O-CB 3.33Å; R110-I113 PolarHBondContact O-N 3.21Å; R110-D114 WeakPolarHBondContact O-CB 3.43Å; R110-D114 PolarHBondContact O-N 3.13Å
111N98.6Very high98.4Very high41 Ų4161.5 Ų61.522%0.21932%0.318CS..Hα-helixtrans-61.8-37.4179.8-172.5-117000113L95 H97 E107 G108 V115L95-N111 WeakPolarHBondContact CD1-OD1 3.28Å; L95-N111 WeakPolarHBondContact CD2-OD1 3.46Å; H97-N111 PolarHBondContact NE2-OD1 3.36Å; E107-N111 WeakPolarHBondContact O-CB 3.19Å; E107-N111 PolarHBondContact O-N 2.89Å; G108-N111 PolarHBondContact O-N 2.8Å; N111-V115 PolarHBondContact O-N 3.25Å; N111-V115 VanDerWaalsContact O-N 3.15Å
112M98.7Very high98.4Very high0 Ų057.3 Ų57.30%030%0.297CS..Hα-helixtrans-64.4-42171.7-80.4-174.7-77.500112.3L95 A96 H97 G108 W109 R110 N116 F160 T164L95-M112 HydrophobicContact CD1-CG 3.64Å; A96-M112 HydrophobicContact CB-SD 4.46Å; H97-M112 HydrophobicContact CB-CE 4.1Å; H97-M112 PolarHBondContact N-SD 3.35Å; G108-M112 WeakPolarHBondContact O-CE 3.33Å; G108-M112 PolarHBondContact O-N 2.92Å; W109-M112 PolarHBondContact O-N 3.44Å; R110-M112 VanDerWaalsContact C-N 3.3Å; R110-M112 PolarHBondContact O-N 2.81Å; M112-N116 WeakPolarHBondContact O-CA 3.36Å; M112-N116 WeakPolarHBondContact O-CB 3.25Å; M112-N116 VanDerWaalsContact O-CG 3.24Å; M112-N116 PolarHBondContact O-N 3.04Å; M112-F160 HydrophobicContact CB-CD1 4.22Å; M112-F160 HydrophobicContact CB-CE1 4.2Å; M112-F160 HydrophobicContact CE-CB 4.05Å; M112-F160 HydrophobicContact CE-CD1 3.52Å; M112-F160 HydrophobicContact CE-CE1 4.36Å; M112-F160 HydrophobicContact CE-CG 4.08Å; M112-F160 HydrophobicContact SD-CD1 4.09Å; M112-T164 HydrophobicContact CB-CG2 4.06Å
113I98.9Very high98.5Very high69 Ų6948.9 Ų48.935%0.35425%0.253SS..Hα-helixtrans-62.4-50.2174.9-71.2163.7000110.5W109 R110 V115 I117 L118 F160W109-I113 WeakPolarHBondContact O-CG1 3.4Å; W109-I113 PolarHBondContact O-N 3.39Å; R110-I113 WeakPolarHBondContact O-CB 3.33Å; R110-I113 PolarHBondContact O-N 3.21Å; I113-V115 VanDerWaalsContact C-N 3.31Å; I113-V115 PolarHBondContact O-N 2.87Å; I113-I117 HydrophobicContact CG1-CD1 4.33Å; I113-I117 WeakPolarHBondContact O-CB 3.42Å; I113-I117 PolarHBondContact O-N 3.1Å; I113-L118 PolarHBondContact O-N 3.41Å; I113-F160 HydrophobicContact CD1-CE1 4.27Å; I113-F160 HydrophobicContact CD1-CZ 3.81Å; I113-F160 HydrophobicContact CG1-CE1 4.02Å; I113-F160 HydrophobicContact CG1-CZ 4.05Å
114D98.8Very high98.6Very high56 Ų5645 Ų4530%0.29923%0.225SC..Iπ-helixtrans-58.1-44.2-174.7-65.9-23.5000111R110 L118 A119R110-D114 WeakPolarHBondContact O-CB 3.43Å; R110-D114 PolarHBondContact O-N 3.13Å; D114-L118 WeakPolarHBondContact O-CB 3.44Å; D114-A119 WeakPolarHBondContact O-CB 3.46Å; D114-A119 PolarHBondContact O-N 3.15Å
115V98.8Very high98.7Very high14 Ų1449.1 Ų49.19%0.08524%0.236CC..Iπ-helixtrans-86.6-51.5-178.3-1790000112.4A93 L95 N111 I113 I117A93-V115 HydrophobicContact CB-CG1 4.35Å; L95-V115 HydrophobicContact CD2-CB 4.22Å; L95-V115 HydrophobicContact CD2-CG1 4.39Å; L95-V115 HydrophobicContact CD2-CG2 3.98Å; N111-V115 PolarHBondContact O-N 3.25Å; N111-V115 VanDerWaalsContact O-N 3.15Å; I113-V115 VanDerWaalsContact C-N 3.31Å; I113-V115 PolarHBondContact O-N 2.87Å; V115-I117 VanDerWaalsContact C-N 3.35Å; V115-I117 PolarHBondContact O-N 3.35Å
116N98.9Very high98.7Very high1 Ų143.9 Ų43.91%0.00521%0.214CC..Iπ-helixtrans-76.4-24.5-168.9-56.8-10.9000112.7G94 L95 M112 T164 V168G94-N116 WeakPolarHBondContact CA-OD1 3.31Å; L95-N116 PolarHBondContact N-OD1 2.96Å; L95-N116 PolarHBondContact O-ND2 3.33Å; L95-N116 PolarHBondContact O-OD1 3.45Å; M112-N116 WeakPolarHBondContact O-CA 3.36Å; M112-N116 WeakPolarHBondContact O-CB 3.25Å; M112-N116 VanDerWaalsContact O-CG 3.24Å; M112-N116 PolarHBondContact O-N 3.04Å; N116-T164 PolarHBondContact ND2-OG1 2.95Å; N116-V168 WeakPolarHBondContact O-CG2 3.16Å
117I98.9Very high98.8Very high38 Ų3840.7 Ų40.720%0.19519%0.194CC..Iπ-helixtrans-116.2-59.8-175.2-52.4178.7000110.4I113 V115 S121 T164 A167 L171I113-I117 HydrophobicContact CG1-CD1 4.33Å; I113-I117 WeakPolarHBondContact O-CB 3.42Å; I113-I117 PolarHBondContact O-N 3.1Å; V115-I117 VanDerWaalsContact C-N 3.35Å; V115-I117 PolarHBondContact O-N 3.35Å; I117-S121 WeakPolarHBondContact O-CB 3.05Å; I117-S121 PolarHBondContact O-N 2.86Å; I117-S121 PolarHBondContact O-OG 3.05Å; I117-T164 HydrophobicContact CD1-CG2 4.1Å; I117-T164 HydrophobicContact CG1-CG2 4.39Å; I117-A167 HydrophobicContact CD1-CB 3.86Å; I117-A167 HydrophobicContact CG1-CB 4.22Å; I117-L171 HydrophobicContact CG2-CD1 3.84Å
118L98.9Very high98.8Very high86 Ų8635.9 Ų35.945%0.4517%0.17SC..Iπ-helixtrans-71.3-51.5-168.3-175.860.9000111.5I113 D114 L120 S121 I122I113-L118 PolarHBondContact O-N 3.41Å; D114-L118 WeakPolarHBondContact O-CB 3.44Å; L118-L120 VanDerWaalsContact C-N 3.33Å; L118-L120 PolarHBondContact O-N 2.75Å; L118-S121 WeakPolarHBondContact O-CB 3.35Å; L118-S121 PolarHBondContact O-N 2.8Å; L118-I122 HydrophobicContact CD1-CD1 4.19Å; L118-I122 HydrophobicContact CD1-CG1 4.41Å; L118-I122 HydrophobicContact CG-CD1 3.89Å; L118-I122 WeakPolarHBondContact O-CG1 3.35Å; L118-I122 PolarHBondContact O-N 3.33Å
119A98.9Very high98.9Very high3 Ų340.2 Ų40.23%0.02519%0.187CC..Iπ-helixtrans-59.5-42.9177.300000112.3L66 I72 D114 S121 I122 C123L66-A119 HydrophobicContact CB-CB 3.9Å; L66-A119 WeakPolarHBondContact O-CB 3.48Å; I72-A119 HydrophobicContact CD1-CB 4.04Å; D114-A119 WeakPolarHBondContact O-CB 3.46Å; D114-A119 PolarHBondContact O-N 3.15Å; A119-S121 VanDerWaalsContact C-N 3.28Å; A119-S121 PolarHBondContact O-N 3.23Å; A119-I122 PolarHBondContact O-N 2.97Å; A119-C123 WeakPolarHBondContact O-CB 3.36Å; A119-C123 PolarHBondContact O-N 3.05Å; A119-C123 PolarHBondContact O-SG 2.98Å; A119-C123 VanDerWaalsContact O-SG 3.4Å
120L98.9Very high98.9Very high11 Ų1138.1 Ų38.16%0.05818%0.181CC..Hα-helixtrans-55.6-44.5173.1175.9153.4000111.3N91 L118 T124 N143 V168N91-L120 HydrophobicContact CB-CB 4.3Å; N91-L120 HydrophobicContact CB-CD1 3.84Å; N91-L120 HydrophobicContact CB-CG 3.69Å; N91-L120 PolarHBondContact ND2-O 2.72Å; L118-L120 VanDerWaalsContact C-N 3.33Å; L118-L120 PolarHBondContact O-N 2.75Å; L120-T124 VanDerWaalsContact O-CB 3.28Å; L120-T124 WeakPolarHBondContact O-CB 3.24Å; L120-T124 PolarHBondContact O-N 2.74Å; L120-T124 PolarHBondContact O-OG1 3.49Å; L120-N143 HydrophobicContact CD1-CB 4.15Å; L120-V168 HydrophobicContact CD1-CG1 4Å; L120-V168 HydrophobicContact CD1-CG2 3.88Å
121S98.9Very high98.9Very high38 Ų3831.1 Ų31.127%0.26615%0.154SC..Hα-helixtrans-69.5-40.1-179.8-57.70000111.9I117 L118 A119 T124 R125I117-S121 WeakPolarHBondContact O-CB 3.05Å; I117-S121 PolarHBondContact O-N 2.86Å; I117-S121 PolarHBondContact O-OG 3.05Å; L118-S121 WeakPolarHBondContact O-CB 3.35Å; L118-S121 PolarHBondContact O-N 2.8Å; A119-S121 VanDerWaalsContact C-N 3.28Å; A119-S121 PolarHBondContact O-N 3.23Å; S121-T124 WeakPolarHBondContact O-CB 3.4Å; S121-T124 PolarHBondContact O-N 3.38Å; S121-R125 WeakPolarHBondContact O-CB 3.28Å; S121-R125 PolarHBondContact O-N 3.36Å
122I98.9Very high98.9Very high6 Ų634.4 Ų34.43%0.03117%0.167CC..Hα-helixtrans-64.2-49.7175.4-65.3164.3000110.1E69 I72 L118 A119 T124 R125 E126E69-I122 HydrophobicContact CB-CD1 4.04Å; E69-I122 HydrophobicContact CG-CD1 3.91Å; E69-I122 HydrophobicContact CG-CG2 4.43Å; I72-I122 HydrophobicContact CB-CG2 4.23Å; I72-I122 HydrophobicContact CD1-CB 4.35Å; I72-I122 HydrophobicContact CD1-CD1 4.35Å; I72-I122 HydrophobicContact CD1-CG2 4.19Å; I72-I122 HydrophobicContact CG2-CG2 3.66Å; L118-I122 HydrophobicContact CD1-CD1 4.19Å; L118-I122 HydrophobicContact CD1-CG1 4.41Å; L118-I122 HydrophobicContact CG-CD1 3.89Å; L118-I122 WeakPolarHBondContact O-CG1 3.35Å; L118-I122 PolarHBondContact O-N 3.33Å; A119-I122 PolarHBondContact O-N 2.97Å; I122-T124 VanDerWaalsContact C-N 3.28Å; I122-T124 PolarHBondContact O-N 3.33Å; I122-R125 WeakPolarHBondContact O-CB 3.43Å; I122-R125 PolarHBondContact O-N 2.91Å; I122-R125 VanDerWaalsContact O-N 3.16Å; I122-E126 HydrophobicContact CG2-CG 4.34Å; I122-E126 WeakPolarHBondContact O-CG 3.43Å; I122-E126 PolarHBondContact O-N 2.96Å
123C98.9Very high98.9Very high1 Ų138.8 Ų38.81%0.00719%0.187CC..Hα-helixtrans-59.4-40176.9-73.60000112F76 N91 A119 A127F76-C123 HydrophobicContact CE2-CB 4.29Å; F76-C123 HydrophobicContact CZ-CB 4.31Å; F76-C123 WeakPolarHBondContact CZ-O 3.43Å; N91-C123 WeakPolarHBondContact OD1-CB 3.18Å; A119-C123 WeakPolarHBondContact O-CB 3.36Å; A119-C123 PolarHBondContact O-N 3.05Å; A119-C123 PolarHBondContact O-SG 2.98Å; A119-C123 VanDerWaalsContact O-SG 3.4Å; C123-A127 WeakPolarHBondContact O-CB 3.31Å; C123-A127 PolarHBondContact O-N 3.48Å
124T98.9Very high98.9Very high16 Ų1638.8 Ų38.810%0.09818%0.183CC..Hα-helixtrans-59.2-50.9173-65.20000111.5N91 L120 S121 I122 E126 A127 Y128 I141 L175N91-T124 PolarHBondContact ND2-OG1 3.47Å; L120-T124 VanDerWaalsContact O-CB 3.28Å; L120-T124 WeakPolarHBondContact O-CB 3.24Å; L120-T124 PolarHBondContact O-N 2.74Å; L120-T124 PolarHBondContact O-OG1 3.49Å; S121-T124 WeakPolarHBondContact O-CB 3.4Å; S121-T124 PolarHBondContact O-N 3.38Å; I122-T124 VanDerWaalsContact C-N 3.28Å; I122-T124 PolarHBondContact O-N 3.33Å; T124-E126 PolarHBondContact O-N 2.96Å; T124-A127 PolarHBondContact O-N 2.92Å; T124-Y128 WeakPolarHBondContact O-CB 3.5Å; T124-Y128 PolarHBondContact O-N 3.36Å; T124-I141 HydrophobicContact CG2-CD1 4.04Å; T124-I141 HydrophobicContact CG2-CG2 4.31Å; T124-L175 HydrophobicContact CG2-CD1 3.67Å; T124-L175 HydrophobicContact CG2-CD2 3.6Å; T124-L175 HydrophobicContact CG2-CG 4.21Å
125R98.9Very high98.8Very high99 Ų9943.3 Ų43.337%0.37421%0.206SC..Hα-helixtrans-58.5-49179.3-179-173.274-159.2-0.1111.7E69 S121 I122 Y128 K129E69-R125 IonicContact OE1-CZ 3.1Å; E69-R125 IonicContact OE1-NH1 2.59Å; E69-R125 IonicContact OE1-NH2 3.35Å; E69-R125 PolarHBondContact OE1-NH2 3.01Å; S121-R125 WeakPolarHBondContact O-CB 3.28Å; S121-R125 PolarHBondContact O-N 3.36Å; I122-R125 WeakPolarHBondContact O-CB 3.43Å; I122-R125 PolarHBondContact O-N 2.91Å; I122-R125 VanDerWaalsContact O-N 3.16Å; R125-Y128 PolarHBondContact O-N 3.4Å; R125-K129 HydrophobicContact CG-CD 4.48Å; R125-K129 WeakPolarHBondContact O-CG 3.11Å; R125-K129 PolarHBondContact O-N 3.32Å
126E98.9Very high98.8Very high27 Ų2743.7 Ų43.713%0.12621%0.209CC..Hα-helixtrans-72.7-33.2-177.7-61.8-48127.700112.4L73 F76 I122 T124 K129 S130L73-E126 HydrophobicContact CD2-CG 3.97Å; F76-E126 HydrophobicContact CB-CB 4.32Å; F76-E126 HydrophobicContact CD1-CB 3.59Å; F76-E126 HydrophobicContact CD2-CB 3.63Å; F76-E126 HydrophobicContact CD2-CG 4.19Å; F76-E126 HydrophobicContact CE1-CB 3.67Å; F76-E126 HydrophobicContact CE2-CB 3.72Å; F76-E126 HydrophobicContact CE2-CG 4.47Å; F76-E126 HydrophobicContact CG-CB 3.57Å; F76-E126 HydrophobicContact CG-CG 4.36Å; F76-E126 HydrophobicContact CZ-CB 3.73Å; I122-E126 HydrophobicContact CG2-CG 4.34Å; I122-E126 WeakPolarHBondContact O-CG 3.43Å; I122-E126 PolarHBondContact O-N 2.96Å; T124-E126 PolarHBondContact O-N 2.96Å; E126-K129 PolarHBondContact O-N 2.78Å; E126-K129 IonicContact OE1-NZ 3.54Å; E126-K129 PolarHBondContact OE1-NZ 3.38Å; E126-K129 WeakPolarHBondContact OE2-CD 3.35Å; E126-K129 IonicContact OE2-NZ 2.66Å; E126-S130 WeakPolarHBondContact O-CB 3.44Å; E126-S130 PolarHBondContact O-N 3.27Å
127A98.9Very high98.8Very high0 Ų046.8 Ų46.80%023%0.226CC..Hα-helixtrans-63.4-46.3170.900000111.4F76 V86 C89 C123 T124 S130 M131 I141F76-A127 HydrophobicContact CE1-CB 4.15Å; F76-A127 HydrophobicContact CZ-CB 4.39Å; V86-A127 HydrophobicContact CG1-CB 4.22Å; C89-A127 HydrophobicContact CB-CB 3.62Å; C123-A127 WeakPolarHBondContact O-CB 3.31Å; C123-A127 PolarHBondContact O-N 3.48Å; T124-A127 PolarHBondContact O-N 2.92Å; A127-S130 WeakPolarHBondContact O-CB 3.47Å; A127-S130 PolarHBondContact O-N 2.92Å; A127-M131 HydrophobicContact CB-CE 4.32Å; A127-M131 WeakPolarHBondContact O-CG 3.47Å; A127-M131 PolarHBondContact O-N 3.26Å; A127-I141 HydrophobicContact CB-CD1 4.47Å
128Y98.9Very high98.8Very high42 Ų4247.7 Ų47.717%0.16523%0.231CC..Hα-helixtrans-59.6-48.2175172.6-112.4000112T124 R125 S130 M131 K132 L179 E182 I186T124-Y128 WeakPolarHBondContact O-CB 3.5Å; T124-Y128 PolarHBondContact O-N 3.36Å; R125-Y128 PolarHBondContact O-N 3.4Å; Y128-S130 VanDerWaalsContact C-N 3.29Å; Y128-S130 PolarHBondContact O-N 3.17Å; Y128-M131 PolarHBondContact O-N 3.12Å; Y128-M131 VanDerWaalsContact O-N 3.12Å; Y128-K132 HydrophobicContact CE1-CD 3.99Å; Y128-K132 WeakPolarHBondContact O-CB 3.28Å; Y128-K132 PolarHBondContact O-N 3.04Å; Y128-L179 HydrophobicContact CD2-CD2 3.65Å; Y128-L179 HydrophobicContact CE2-CD2 3.81Å; Y128-E182 VanDerWaalsContact OH-CG 3.28Å; Y128-E182 WeakPolarHBondContact OH-CG 3.45Å; Y128-E182 PolarHBondContact OH-OE2 3.12Å; Y128-I186 HydrophobicContact CD2-CD1 4.03Å; Y128-I186 HydrophobicContact CE2-CD1 4.14Å
129K98.9Very high98.8Very high97 Ų9743.6 Ų43.642%0.42221%0.209SC..Hα-helixtrans-57-43175.6-74.1173.8-177.6170.70111.9R125 E126 M131 K132 E133R125-K129 HydrophobicContact CG-CD 4.48Å; R125-K129 WeakPolarHBondContact O-CG 3.11Å; R125-K129 PolarHBondContact O-N 3.32Å; E126-K129 PolarHBondContact O-N 2.78Å; E126-K129 IonicContact OE1-NZ 3.54Å; E126-K129 PolarHBondContact OE1-NZ 3.38Å; E126-K129 WeakPolarHBondContact OE2-CD 3.35Å; E126-K129 IonicContact OE2-NZ 2.66Å; K129-M131 VanDerWaalsContact C-N 3.33Å; K129-M131 PolarHBondContact O-N 2.89Å; K129-K132 PolarHBondContact O-N 3.32Å; K129-E133 WeakPolarHBondContact O-CB 3.23Å; K129-E133 WeakPolarHBondContact O-CG 3.41Å; K129-E133 PolarHBondContact O-N 2.94Å
130S98.9Very high98.8Very high8 Ų843.5 Ų43.56%0.05621%0.208CC..Hα-helixtrans-62.8-37.6176.8-174.80000112.6G85 V86 E126 A127 Y128 E133 R134G85-S130 VanDerWaalsContact CA-OG 3.23Å; G85-S130 WeakPolarHBondContact CA-OG 3.4Å; V86-S130 PolarHBondContact N-OG 2.59Å; E126-S130 WeakPolarHBondContact O-CB 3.44Å; E126-S130 PolarHBondContact O-N 3.27Å; A127-S130 WeakPolarHBondContact O-CB 3.47Å; A127-S130 PolarHBondContact O-N 2.92Å; Y128-S130 VanDerWaalsContact C-N 3.29Å; Y128-S130 PolarHBondContact O-N 3.17Å; S130-E133 WeakPolarHBondContact O-CG 3.23Å; S130-R134 WeakPolarHBondContact O-CG 3.39Å; S130-R134 PolarHBondContact O-NE 3.24Å; S130-R134 PolarHBondContact O-NH2 3.5Å
131M98.9Very high98.8Very high0 Ų043 Ų430%021%0.205CC..Hα-helixtrans-69-48173.9-66.4174.1-158.200110.9V86 D87 A127 Y128 K129 E133 R134 N135 V136 I141 I186V86-M131 VanDerWaalsContact O-CG 3.29Å; V86-M131 WeakPolarHBondContact O-CG 3.49Å; D87-M131 WeakPolarHBondContact O-CE 3.15Å; A127-M131 HydrophobicContact CB-CE 4.32Å; A127-M131 WeakPolarHBondContact O-CG 3.47Å; A127-M131 PolarHBondContact O-N 3.26Å; Y128-M131 PolarHBondContact O-N 3.12Å; Y128-M131 VanDerWaalsContact O-N 3.12Å; K129-M131 VanDerWaalsContact C-N 3.33Å; K129-M131 PolarHBondContact O-N 2.89Å; M131-E133 PolarHBondContact O-N 2.86Å; M131-R134 CarbonylContact O-C 2.92Å; M131-R134 PolarHBondContact O-N 2.79Å; M131-R134 VanDerWaalsContact O-N 3.17Å; M131-N135 PolarHBondContact O-N 2.76Å; M131-N135 VanDerWaalsContact O-N 3.16Å; M131-V136 HydrophobicContact CB-CB 3.97Å; M131-V136 HydrophobicContact CB-CG1 4.25Å; M131-V136 HydrophobicContact CG-CB 4.34Å; M131-V136 HydrophobicContact CG-CG1 4.17Å; M131-V136 PolarHBondContact O-N 3.47Å; M131-I141 HydrophobicContact CE-CG1 4.22Å; M131-I186 HydrophobicContact CB-CD1 3.96Å; M131-I186 HydrophobicContact SD-CD1 3.9Å; M131-I186 HydrophobicContact SD-CG1 4.2Å; M131-I186 HydrophobicContact SD-CG2 3.89Å
132K98.8Very high98.8Very high111 Ų11141.1 Ų41.148%0.48319%0.193SC..Hα-helixtrans-58.8-48.3-178.3-174.6171.8-172.9159.50112.3Y128 K129 R134 N135 E182Y128-K132 HydrophobicContact CE1-CD 3.99Å; Y128-K132 WeakPolarHBondContact O-CB 3.28Å; Y128-K132 PolarHBondContact O-N 3.04Å; K129-K132 PolarHBondContact O-N 3.32Å; K132-R134 PolarHBondContact O-N 2.96Å; K132-R134 VanDerWaalsContact O-N 3.17Å; K132-N135 PolarHBondContact O-N 3.03Å; K132-N135 VanDerWaalsContact O-N 3.12Å; K132-E182 IonicContact NZ-OE2 2.82Å; K132-E182 PolarHBondContact NZ-OE2 3.41Å
133E98.4Very high98.8Very high92 Ų9240.9 Ų40.943%0.4319%0.192SC..Hα-helixtrans-64.4-21.4-17974-179-175.600113.4K80 K129 S130 M131K80-E133 WeakPolarHBondContact CD-OE1 3.43Å; K80-E133 VanDerWaalsContact CE-OE1 3.29Å; K80-E133 WeakPolarHBondContact CE-OE1 3.5Å; K80-E133 VanDerWaalsContact NZ-CD 3.33Å; K80-E133 IonicContact NZ-OE1 2.68Å; K80-E133 PolarHBondContact NZ-OE1 3.03Å; K80-E133 IonicContact NZ-OE2 2.99Å; K80-E133 PolarHBondContact NZ-OE2 2.63Å; K129-E133 WeakPolarHBondContact O-CB 3.23Å; K129-E133 WeakPolarHBondContact O-CG 3.41Å; K129-E133 PolarHBondContact O-N 2.94Å; S130-E133 WeakPolarHBondContact O-CG 3.23Å; M131-E133 PolarHBondContact O-N 2.86Å
134R98.5Very high98.8Very high69 Ų6941.2 Ų41.226%0.2619%0.193SC..THydrogen-bonded Turntrans-101.52.9179.1-66.4-178.1-65.3117.54.2113.6K84 V86 D87 S130 M131 K132 V136K84-R134 VanDerWaalsContact O-CD 3.28Å; K84-R134 WeakPolarHBondContact O-CD 3.38Å; V86-R134 VanDerWaalsContact C-NH2 3.3Å; V86-R134 PolarHBondContact O-NH2 3.12Å; D87-R134 IonicContact OD1-CZ 3.23Å; D87-R134 IonicContact OD1-NH1 3.32Å; D87-R134 PolarHBondContact OD1-NH1 2.91Å; D87-R134 IonicContact OD1-NH2 3.93Å; D87-R134 PolarHBondContact OD1-NH2 3.02Å; D87-R134 VanDerWaalsContact OD1-NH2 3.15Å; S130-R134 WeakPolarHBondContact O-CG 3.39Å; S130-R134 PolarHBondContact O-NE 3.24Å; S130-R134 PolarHBondContact O-NH2 3.5Å; M131-R134 CarbonylContact O-C 2.92Å; M131-R134 PolarHBondContact O-N 2.79Å; M131-R134 VanDerWaalsContact O-N 3.17Å; K132-R134 PolarHBondContact O-N 2.96Å; K132-R134 VanDerWaalsContact O-N 3.17Å; R134-V136 HydrophobicContact CB-CG2 4.1Å; R134-V136 PolarHBondContact O-N 3.26Å
135N98.5Very high98.8Very high150 Ų15040.6 Ų40.680%0.80219%0.189SC*.THydrogen-bonded Turntrans56.835.9-173.7-46.5-71.9000112.9M131 K132M131-N135 PolarHBondContact O-N 2.76Å; M131-N135 VanDerWaalsContact O-N 3.16Å; K132-N135 PolarHBondContact O-N 3.03Å; K132-N135 VanDerWaalsContact O-N 3.12Å
136V98.6Very high98.8Very high23 Ų2336.5 Ų36.514%0.13918%0.176CC..  trans-80.7118.6172170.90000108.9M131 R134M131-V136 HydrophobicContact CB-CB 3.97Å; M131-V136 HydrophobicContact CB-CG1 4.25Å; M131-V136 HydrophobicContact CG-CB 4.34Å; M131-V136 HydrophobicContact CG-CG1 4.17Å; M131-V136 PolarHBondContact O-N 3.47Å; R134-V136 HydrophobicContact CB-CG2 4.1Å; R134-V136 PolarHBondContact O-N 3.26Å
137D98.5Very high98.7Very high66 Ų6635.4 Ų35.435%0.35317%0.171SC..  trans-108.1-3.7-176.9-168.735.8000113.4T184 H185 I186D137-T184 WeakPolarHBondContact OD1-CA 3.35Å; D137-T184 WeakPolarHBondContact OD1-CB 3.48Å; D137-H185 CarbonylContact O-C 3.6Å; D137-H185 WeakPolarHBondContact O-CA 3.4Å; D137-H185 WeakPolarHBondContact O-CB 3.37Å; D137-H185 PolarHBondContact O-N 2.9Å; D137-H185 PolarHBondContact OD1-N 3.16Å; D137-H185 IonicContact OD1-ND1 3.74Å; D137-H185 IonicContact OD2-CE1 3.64Å; D137-H185 IonicContact OD2-CG 3.72Å; D137-H185 IonicContact OD2-ND1 2.72Å; D137-H185 PolarHBondContact OD2-ND1 2.91Å; D137-I186 PolarHBondContact O-N 3.41Å
138D98.6Very high98.6Very high56 Ų5635.6 Ų35.630%0.29917%0.173SC..SBendtrans-125.122.5-172.478.7-32.6000113.6R3 W4 R7R3-D138 PolarHBondContact NH1-O 2.86Å; R3-D138 IonicContact NH1-OD2 3.15Å; R3-D138 PolarHBondContact NH1-OD2 2.78Å; W4-D138 WeakPolarHBondContact CH2-O 3.36Å; R7-D138 IonicContact CZ-OD1 3.86Å; R7-D138 VanDerWaalsContact CZ-OD1 3.3Å; R7-D138 IonicContact NH1-OD1 3.4Å; R7-D138 PolarHBondContact NH1-OD1 3.05Å; R7-D138 IonicContact NH1-OD2 2.75Å; R7-D138 PolarHBondContact NH1-OD2 3.42Å; R7-D138 IonicContact NH2-OD1 3.69Å; R7-D138 PolarHBondContact NH2-OD1 2.96Å
139G98.8Very high98.6Very high0 Ų033.7 Ų33.70%017%0.166CC..  trans-69.1173.5178.300000113.5D87 I186 R187D87-G139 WeakPolarHBondContact O-CA 3.37Å; G139-I186 WeakPolarHBondContact O-CA 3.4Å; G139-R187 PolarHBondContact O-N 3.4Å
140H98.9Very high98.6Very high1 Ų131.5 Ų31.51%0.00516%0.157CC..EExtended strand (participates in β ladder)trans-145.5125.3-179.3-153.8156.3000112.4W4 D87 V88 C89 R187 T189 L235W4-H140 HydrophobicContact CH2-CB 3.98Å; W4-H140 HydrophobicContact CZ2-CB 4.12Å; D87-H140 PolarHBondContact O-N 2.94Å; V88-H140 CarbonylContact C-O 3.31Å; V88-H140 VanDerWaalsContact CA-O 3.22Å; V88-H140 WeakPolarHBondContact CA-O 3.34Å; V88-H140 HydrophobicContact CG2-CB 4.37Å; C89-H140 PolarHBondContact N-O 3.25Å; H140-R187 WeakPolarHBondContact CA-O 3.48Å; H140-R187 PolarHBondContact CD2-O 2.98Å; H140-R187 VanDerWaalsContact CD2-O 3.23Å; H140-R187 PolarHBondContact CE1-NE 3.46Å; H140-R187 PolarHBondContact CE1-NH2 3.03Å; H140-R187 VanDerWaalsContact CE1-NH2 3.29Å; H140-R187 PolarHBondContact ND1-NE 3.37Å; H140-R187 VanDerWaalsContact ND1-NE 3.18Å; H140-R187 PolarHBondContact ND1-NH2 3.13Å; H140-T189 PolarHBondContact NE2-OG1 3.4Å; H140-L235 HydrophobicContact CB-CD2 3.92Å
141I98.9Very high98.4Very high0 Ų033 Ų330%016%0.161CC..EExtended strand (participates in β ladder)trans-106.3123.2171.6-57.1175.7000108.5C89 T124 A127 M131 L175 R187 A188 T189C89-I141 HydrophobicContact CB-CG1 4.29Å; C89-I141 HydrophobicContact CB-CG2 4.44Å; C89-I141 CarbonylContact O-C 3.54Å; C89-I141 WeakPolarHBondContact O-CA 3.4Å; T124-I141 HydrophobicContact CG2-CD1 4.04Å; T124-I141 HydrophobicContact CG2-CG2 4.31Å; A127-I141 HydrophobicContact CB-CD1 4.47Å; M131-I141 HydrophobicContact CE-CG1 4.22Å; I141-L175 HydrophobicContact CB-CD2 4Å; I141-L175 HydrophobicContact CD1-CD1 4.5Å; I141-L175 HydrophobicContact CD1-CD2 4.13Å; I141-L175 HydrophobicContact CG2-CD2 3.83Å; I141-R187 PolarHBondContact N-O 3.35Å; I141-A188 WeakPolarHBondContact O-CA 3.46Å; I141-T189 PolarHBondContact O-N 3.39Å
142I99Very high98.1Very high0 Ų038 Ų380%019%0.188CC..EExtended strand (participates in β ladder)trans-122.9121.2-176.8-56.6175.9000108.9C89 I90 N91 I144 T189 I191 V231 V234 L235C89-I142 PolarHBondContact O-N 2.96Å; I90-I142 CarbonylContact C-O 3.52Å; I90-I142 WeakPolarHBondContact CA-O 3.29Å; I90-I142 HydrophobicContact CD1-CB 3.76Å; I90-I142 HydrophobicContact CD1-CD1 3.7Å; I90-I142 HydrophobicContact CD1-CG1 4.05Å; I90-I142 HydrophobicContact CD1-CG2 4.49Å; N91-I142 PolarHBondContact N-O 3.32Å; I142-I144 HydrophobicContact CG2-CD1 4.49Å; I142-T189 CarbonylContact C-O 3.5Å; I142-T189 VanDerWaalsContact CA-O 3.31Å; I142-T189 WeakPolarHBondContact CA-O 3.49Å; I142-I191 HydrophobicContact CG2-CG1 3.87Å; I142-V231 HydrophobicContact CD1-CG1 4.19Å; I142-V234 HydrophobicContact CD1-CG2 3.63Å; I142-V234 HydrophobicContact CG1-CG2 4.5Å; I142-L235 HydrophobicContact CD1-CD1 4.39Å; I142-L235 HydrophobicContact CD1-CD2 3.87Å; I142-L235 HydrophobicContact CD1-CG 3.83Å
143N98.9Very high97.5Very high1 Ų134.5 Ų34.51%0.00518%0.176CC..EExtended strand (participates in β ladder)trans-101.2122.9178-65.4-27.5000110.1N91 L120 N145 V168 T172 T189 C190 I191N91-N143 WeakPolarHBondContact CB-OD1 3.4Å; N91-N143 PolarHBondContact ND2-OD1 2.83Å; L120-N143 HydrophobicContact CD1-CB 4.15Å; N143-N145 PolarHBondContact O-N 2.92Å; N143-N145 VanDerWaalsContact O-N 3.12Å; N143-V168 HydrophobicContact CB-CG1 3.91Å; N143-T172 PolarHBondContact ND2-OG1 3.3Å; N143-T189 PolarHBondContact N-O 2.87Å; N143-C190 CarbonylContact O-C 3.2Å; N143-C190 VanDerWaalsContact O-CA 3.24Å; N143-C190 WeakPolarHBondContact O-CA 3.27Å; N143-I191 PolarHBondContact O-N 2.85Å
144I98.9Very high97Very high7 Ų735.7 Ų35.74%0.03619%0.191CC..EExtended strand (participates in β ladder)trans-79.599.5170.8-51.8-55.6000107.9I18 I90 N91 N92 I142 K165 I191 V227 V231I18-I144 HydrophobicContact CD1-CG2 4.45Å; I90-I144 HydrophobicContact CG2-CD1 4.26Å; I90-I144 HydrophobicContact CG2-CG1 4.22Å; N91-I144 PolarHBondContact O-N 3.46Å; N92-I144 HydrophobicContact CB-CB 4.4Å; N92-I144 HydrophobicContact CB-CG1 3.65Å; I142-I144 HydrophobicContact CG2-CD1 4.49Å; I144-K165 PolarHBondContact O-NZ 3.12Å; I144-I191 HydrophobicContact CD1-CB 4.1Å; I144-I191 HydrophobicContact CD1-CG1 4.24Å; I144-V227 HydrophobicContact CD1-CG1 4.42Å; I144-V231 HydrophobicContact CD1-CG2 4.15Å
145N98.8Very high96.6Very high3 Ų333.8 Ų33.82%0.01619%0.188CC..  trans-87.8-146.3177.2-165.7-1.4000109.2N143 K165 V168 T169 C190 I191 S192N143-N145 PolarHBondContact O-N 2.92Å; N143-N145 VanDerWaalsContact O-N 3.12Å; N145-K165 WeakPolarHBondContact OD1-CB 3.41Å; N145-K165 PolarHBondContact OD1-O 3.01Å; N145-K165 VanDerWaalsContact OD1-O 3.11Å; N145-V168 HydrophobicContact CB-CG1 3.98Å; N145-T169 PolarHBondContact ND2-OG1 3.19Å; N145-C190 HydrophobicContact CB-CB 4.04Å; N145-I191 CarbonylContact C-O 3.46Å; N145-I191 WeakPolarHBondContact CA-O 3.21Å; N145-I191 PolarHBondContact N-O 2.8Å; N145-S192 WeakPolarHBondContact CB-OG 3.38Å; N145-S192 PolarHBondContact ND2-OG 3.31Å
146S98.6Very high96.4Very high14 Ų1428.9 Ų28.910%0.09817%0.169CC..  trans-162.3158.2178.3178.60000108.7G148 G149 Y161 S192 P193S146-G148 PolarHBondContact O-N 3.17Å; S146-G148 PolarHBondContact OG-N 3.06Å; S146-G149 PolarHBondContact O-N 2.96Å; S146-Y161 WeakPolarHBondContact CB-OH 3.46Å; S146-S192 PolarHBondContact O-OG 3.47Å; S146-P193 CarbonylContact C-O 3.54Å; S146-P193 WeakPolarHBondContact CA-O 3.28Å
147M98.1Very high96Very high3 Ų328.9 Ų28.92%0.01517%0.168CC..G310 helixtrans-55.6-27.7162-71.6-51.3-36.600112.6G149 H150 R151 P193 Q247 R249M147-G149 PolarHBondContact O-N 3.35Å; M147-H150 HydrophobicContact CE-CB 4.06Å; M147-H150 PolarHBondContact O-N 3.12Å; M147-R151 PolarHBondContact O-N 2.84Å; M147-R151 VanDerWaalsContact O-N 3.15Å; M147-P193 PolarHBondContact N-O 3.48Å; M147-Q247 HydrophobicContact SD-CB 3.83Å; M147-Q247 HydrophobicContact SD-CG 4.13Å; M147-R249 HydrophobicContact CG-CG 3.84Å; M147-R249 HydrophobicContact SD-CG 4.23Å; M147-R249 VanDerWaalsContact SD-CZ 3.51Å; M147-R249 PolarHBondContact SD-NH1 3.32Å
148G97.3Very high95.8Very high5 Ų528.4 Ų28.45%0.05216%0.164CC..G310 helixtrans-63.7-12.6171.400000114.8S146 H150 R151 C162 Y166S146-G148 PolarHBondContact O-N 3.17Å; S146-G148 PolarHBondContact OG-N 3.06Å; G148-H150 VanDerWaalsContact C-N 3.31Å; G148-R151 CarbonylContact C-O 3.57Å; G148-R151 WeakPolarHBondContact CA-O 3.48Å; G148-C162 WeakPolarHBondContact O-CA 3.48Å; G148-C162 VanDerWaalsContact O-CB 3.28Å; G148-C162 WeakPolarHBondContact O-CB 3.39Å; G148-Y166 VanDerWaalsContact O-CD2 3.28Å; G148-Y166 WeakPolarHBondContact O-CD2 3.23Å; G148-Y166 WeakPolarHBondContact O-CE2 3.41Å
149G98.2Very high95.8Very high1 Ų128.5 Ų28.51%0.0116%0.162CC..G310 helixtrans-86.80.2171.300000114.4S146 M147 T169S146-G149 PolarHBondContact O-N 2.96Å; M147-G149 PolarHBondContact O-N 3.35Å; G149-T169 PolarHBondContact O-OG1 2.83Å
150H97.9Very high95.8Very high51 Ų5130.2 Ų30.224%0.23617%0.17CC..THydrogen-bonded Turntrans-128.2-17.1-175.3-61.8-53000113.1M147 G148 Y166 S192 D245 Q247M147-H150 HydrophobicContact CE-CB 4.06Å; M147-H150 PolarHBondContact O-N 3.12Å; G148-H150 VanDerWaalsContact C-N 3.31Å; H150-Y166 PolarHBondContact O-OH 3.43Å; H150-S192 PolarHBondContact CD2-OG 3.32Å; H150-S192 WeakPolarHBondContact NE2-CB 3.33Å; H150-S192 PolarHBondContact NE2-OG 2.88Å; H150-D245 IonicContact CD2-OD2 3.71Å; H150-D245 IonicContact CE1-OD2 2.68Å; H150-D245 PolarHBondContact CE1-OD2 2.81Å; H150-D245 IonicContact NE2-OD1 3.39Å; H150-D245 IonicContact NE2-OD2 3.39Å; H150-D245 PolarHBondContact NE2-OD2 3.33Å; H150-Q247 PolarHBondContact NE2-NE2 3.31Å
151R94.6Very high95.7Very high39 Ų3931.2 Ų31.215%0.14717%0.173CC..SBendtrans-157160.5176.366.4-158.9167.883.12.5110.2M147 G148 Y166 L255M147-R151 PolarHBondContact O-N 2.84Å; M147-R151 VanDerWaalsContact O-N 3.15Å; G148-R151 CarbonylContact C-O 3.57Å; G148-R151 WeakPolarHBondContact CA-O 3.48Å; R151-Y166 WeakPolarHBondContact CA-OH 3.4Å; R151-Y166 PolarHBondContact N-OH 2.82Å; R151-Y166 VanDerWaalsContact N-OH 3.15Å; R151-L255 PolarHBondContact NE-OXT 3.04Å; R151-L255 VanDerWaalsContact NH1-CB 3.27Å; R151-L255 PolarHBondContact NH1-O 3.25Å; R151-L255 PolarHBondContact NH1-OXT 2.71Å; R151-L255 PolarHBondContact NH2-O 3.06Å; R151-L255 PolarHBondContact NH2-OXT 3.16Å
152L92.6Very high95.7Very high106 Ų10631.2 Ų31.256%0.55517%0.173SC*.  trans-96140.9171.7-63.2176.2000110.3C162 Y166L152-C162 HydrophobicContact CD2-CB 3.46Å; L152-C162 VanDerWaalsContact CD2-CB 3.46Å; L152-Y166 HydrophobicContact CD2-CE2 4.32Å
153V86.2Confident95.7Very high38 Ų3833.8 Ų33.823%0.2320%0.195CC..  trans-91.5138.6165-178.30000106.8S155 H159V153-S155 PolarHBondContact O-N 2.78Å; V153-H159 PolarHBondContact O-NE2 2.99Å
154P88.8Confident95.7Very high116 Ų11633.9 Ų33.975%0.75320%0.195SC*.SBendtrans-73.559.9176.332.1-36.2000111.1
155S90Very high95.7Very high29 Ų2933.9 Ų33.920%0.20320%0.195CC..  trans-134.2111.3-179.3179.40000107.9V153 D157 E158 H159V153-S155 PolarHBondContact O-N 2.78Å; S155-D157 PolarHBondContact O-N 3.34Å; S155-D157 VanDerWaalsContact O-N 3.17Å; S155-E158 PolarHBondContact O-N 3.18Å; S155-H159 PolarHBondContact O-CD2 2.68Å; S155-H159 PolarHBondContact O-NE2 3.07Å
156A93.6Very high95.7Very high47 Ų4738.6 Ų38.639%0.38821%0.214SC..G310 helixtrans-58.4-33.9-173.800000112.5P100 E158 H159P100-A156 HydrophobicContact CB-CB 4.03Å; P100-A156 HydrophobicContact CG-CB 4.38Å; A156-E158 PolarHBondContact O-N 2.91Å; A156-H159 PolarHBondContact O-N 3.39Å
157D91.3Very high95.7Very high24 Ų2439.4 Ų39.413%0.12822%0.221CC..G310 helixtrans-65.1-21.9-180-53.56.3000112.2N98 S155 H204 H205 K211N98-D157 HydrophobicContact CB-CB 4.47Å; N98-D157 VanDerWaalsContact CG-CG 3.4Å; N98-D157 PolarHBondContact ND2-OD2 3Å; N98-D157 VanDerWaalsContact ND2-OD2 3.08Å; N98-D157 WeakPolarHBondContact OD1-CB 3.49Å; N98-D157 PolarHBondContact OD1-OD1 3.06Å; N98-D157 VanDerWaalsContact OD1-OD1 3.08Å; N98-D157 PolarHBondContact OD1-OD2 3.01Å; S155-D157 PolarHBondContact O-N 3.34Å; S155-D157 VanDerWaalsContact O-N 3.17Å; D157-H204 PolarHBondContact O-CE1 3.08Å; D157-H204 VanDerWaalsContact O-CE1 3.24Å; D157-H205 IonicContact OD2-CE1 3.95Å; D157-K211 IonicContact OD2-NZ 3.12Å; D157-K211 PolarHBondContact OD2-NZ 3.03Å
158E94.2Very high95.7Very high56 Ų5639.2 Ų39.226%0.26222%0.22SC..G310 helixtrans-99.5-18.8-177.6-69.8-167.7-144.800114.1S155 A156 F160 Y161 C162S155-E158 PolarHBondContact O-N 3.18Å; A156-E158 PolarHBondContact O-N 2.91Å; E158-F160 VanDerWaalsContact C-N 3.34Å; E158-F160 PolarHBondContact O-N 3.32Å; E158-Y161 CarbonylContact O-C 3.6Å; E158-Y161 WeakPolarHBondContact O-CA 3.2Å; E158-Y161 WeakPolarHBondContact O-CB 3.39Å; E158-Y161 PolarHBondContact O-N 2.68Å; E158-C162 PolarHBondContact O-N 2.94Å; E158-C162 PolarHBondContact O-SG 2.91Å; E158-C162 VanDerWaalsContact O-SG 3.41Å
159H97.8Very high95.8Very high58 Ų5840.8 Ų40.827%0.26923%0.229SC..Hα-helixtrans-56.1-43.9-167.5-68.7166.2000113.7L101 V153 S155 A156 C162 A163L101-H159 HydrophobicContact CD1-CB 3.99Å; L101-H159 HydrophobicContact CG-CB 4.05Å; V153-H159 PolarHBondContact O-NE2 2.99Å; S155-H159 PolarHBondContact O-CD2 2.68Å; S155-H159 PolarHBondContact O-NE2 3.07Å; A156-H159 PolarHBondContact O-N 3.39Å; H159-C162 PolarHBondContact O-N 3.36Å; H159-A163 PolarHBondContact O-N 3.2Å
160F98.3Very high95.8Very high35 Ų3543.9 Ų43.915%0.15425%0.254CS..Hα-helixtrans-69.8-39.3179.1-162.9-81.7000111.6L101 W109 M112 I113 E158 A163 T164L101-F160 HydrophobicContact CD2-CB 4.14Å; L101-F160 HydrophobicContact CD2-CD2 3.87Å; W109-F160 HydrophobicContact CB-CD1 4.17Å; W109-F160 HydrophobicContact CB-CD2 4.2Å; W109-F160 HydrophobicContact CB-CE1 3.68Å; W109-F160 HydrophobicContact CB-CE2 3.72Å; W109-F160 HydrophobicContact CB-CG 4.42Å; W109-F160 HydrophobicContact CB-CZ 3.44Å; W109-F160 VanDerWaalsContact CB-CZ 3.44Å; W109-F160 AromaticContact CD1-CD1 3.77Å; W109-F160 AromaticContact CD1-CD2 3.51Å; W109-F160 AromaticContact CD1-CE2 3.94Å; W109-F160 AromaticContact CD1-CG 3.42Å; W109-F160 VanDerWaalsContact CD1-CG 3.42Å; W109-F160 AromaticContact CD2-CD2 3.98Å; W109-F160 HydrophobicContact CD2-CD2 3.98Å; W109-F160 AromaticContact CD2-CE2 3.95Å; W109-F160 HydrophobicContact CD2-CE2 3.95Å; W109-F160 HydrophobicContact CE3-CE2 4.48Å; W109-F160 HydrophobicContact CG-CD1 4.13Å; W109-F160 AromaticContact CG-CD2 3.63Å; W109-F160 HydrophobicContact CG-CD2 3.63Å; W109-F160 HydrophobicContact CG-CE1 4.08Å; W109-F160 AromaticContact CG-CE2 3.58Å; W109-F160 HydrophobicContact CG-CE2 3.58Å; W109-F160 AromaticContact CG-CG 3.92Å; W109-F160 HydrophobicContact CG-CG 3.92Å; W109-F160 AromaticContact CG-CZ 3.82Å; W109-F160 HydrophobicContact CG-CZ 3.82Å; W109-F160 AromaticContact NE1-CD2 3.78Å; W109-F160 AromaticContact NE1-CG 3.89Å; W109-F160 WeakPolarHBondContact O-CE1 3.45Å; M112-F160 HydrophobicContact CB-CD1 4.22Å; M112-F160 HydrophobicContact CB-CE1 4.2Å; M112-F160 HydrophobicContact CE-CB 4.05Å; M112-F160 HydrophobicContact CE-CD1 3.52Å; M112-F160 HydrophobicContact CE-CE1 4.36Å; M112-F160 HydrophobicContact CE-CG 4.08Å; M112-F160 HydrophobicContact SD-CD1 4.09Å; I113-F160 HydrophobicContact CD1-CE1 4.27Å; I113-F160 HydrophobicContact CD1-CZ 3.81Å; I113-F160 HydrophobicContact CG1-CE1 4.02Å; I113-F160 HydrophobicContact CG1-CZ 4.05Å; E158-F160 VanDerWaalsContact C-N 3.34Å; E158-F160 PolarHBondContact O-N 3.32Å; F160-A163 WeakPolarHBondContact O-CB 3.27Å; F160-A163 PolarHBondContact O-N 3.26Å; F160-T164 HydrophobicContact CD1-CG2 4.12Å; F160-T164 HydrophobicContact CE1-CG2 4.03Å; F160-T164 WeakPolarHBondContact O-CG2 3.42Å; F160-T164 PolarHBondContact O-N 3.32Å; F160-T164 VanDerWaalsContact O-N 3.08Å
161Y98.3Very high95.9Very high22 Ų2244.7 Ų44.79%0.08626%0.26CS..Hα-helixtrans-59.3-47.4172.8166-101.5000111.3L95 A96 S146 E158 A163 T164 K165 F200L95-Y161 WeakPolarHBondContact O-CD2 3.48Å; A96-Y161 HydrophobicContact CB-CD2 3.71Å; A96-Y161 HydrophobicContact CB-CE2 4.43Å; A96-Y161 HydrophobicContact CB-CG 3.77Å; S146-Y161 WeakPolarHBondContact CB-OH 3.46Å; E158-Y161 CarbonylContact O-C 3.6Å; E158-Y161 WeakPolarHBondContact O-CA 3.2Å; E158-Y161 WeakPolarHBondContact O-CB 3.39Å; E158-Y161 PolarHBondContact O-N 2.68Å; Y161-A163 VanDerWaalsContact C-N 3.3Å; Y161-A163 PolarHBondContact O-N 2.92Å; Y161-T164 WeakPolarHBondContact O-CA 3.38Å; Y161-T164 WeakPolarHBondContact O-CB 3.41Å; Y161-T164 PolarHBondContact O-N 3.45Å; Y161-T164 PolarHBondContact O-OG1 3.4Å; Y161-K165 HydrophobicContact CD2-CG 4.42Å; Y161-K165 HydrophobicContact CE1-CG 4.05Å; Y161-K165 HydrophobicContact CE2-CD 4.28Å; Y161-K165 HydrophobicContact CE2-CG 3.85Å; Y161-K165 PolarHBondContact O-N 3.39Å; Y161-K165 VanDerWaalsContact OH-CE 3.23Å; Y161-K165 WeakPolarHBondContact OH-CE 3.38Å; Y161-F200 HydrophobicContact CD2-CZ 4.22Å; Y161-F200 HydrophobicContact CE1-CZ 4.37Å; Y161-F200 HydrophobicContact CE2-CE2 4.18Å; Y161-F200 AromaticContact CE2-CZ 3.71Å; Y161-F200 HydrophobicContact CE2-CZ 3.71Å; Y161-F200 AromaticContact CZ-CZ 3.79Å
162C98.3Very high96.1Very high0 Ų043.1 Ų43.10%026%0.255CS..Hα-helixtrans-55.6-45.4174.7-67.70000111.1G148 L152 E158 H159 T164 K165 Y166G148-C162 WeakPolarHBondContact O-CA 3.48Å; G148-C162 VanDerWaalsContact O-CB 3.28Å; G148-C162 WeakPolarHBondContact O-CB 3.39Å; L152-C162 HydrophobicContact CD2-CB 3.46Å; L152-C162 VanDerWaalsContact CD2-CB 3.46Å; E158-C162 PolarHBondContact O-N 2.94Å; E158-C162 PolarHBondContact O-SG 2.91Å; E158-C162 VanDerWaalsContact O-SG 3.41Å; H159-C162 PolarHBondContact O-N 3.36Å; C162-T164 VanDerWaalsContact C-N 3.27Å; C162-T164 PolarHBondContact O-N 3.38Å; C162-K165 CarbonylContact O-C 3.36Å; C162-K165 WeakPolarHBondContact O-CA 3.34Å; C162-K165 PolarHBondContact O-N 3.3Å; C162-Y166 WeakPolarHBondContact O-CD2 3.36Å; C162-Y166 PolarHBondContact O-N 2.98Å
163A98.6Very high96.4Very high55 Ų5541.9 Ų41.946%0.45525%0.246SC..Hα-helixtrans-56.3-40.9175.700000112.2H159 F160 Y161 K165 Y166 A167H159-A163 PolarHBondContact O-N 3.2Å; F160-A163 WeakPolarHBondContact O-CB 3.27Å; F160-A163 PolarHBondContact O-N 3.26Å; Y161-A163 VanDerWaalsContact C-N 3.3Å; Y161-A163 PolarHBondContact O-N 2.92Å; A163-K165 VanDerWaalsContact C-N 3.31Å; A163-K165 PolarHBondContact O-N 2.93Å; A163-Y166 PolarHBondContact O-N 2.77Å; A163-A167 PolarHBondContact O-N 3.3Å; A163-A167 VanDerWaalsContact O-N 3.08Å
164T98.8Very high97Very high2 Ų241.2 Ų41.21%0.01225%0.247CC..Hα-helixtrans-63.5-36.7174.374.30000112.7M112 N116 I117 F160 Y161 C162 A167 V168M112-T164 HydrophobicContact CB-CG2 4.06Å; N116-T164 PolarHBondContact ND2-OG1 2.95Å; I117-T164 HydrophobicContact CD1-CG2 4.1Å; I117-T164 HydrophobicContact CG1-CG2 4.39Å; F160-T164 HydrophobicContact CD1-CG2 4.12Å; F160-T164 HydrophobicContact CE1-CG2 4.03Å; F160-T164 WeakPolarHBondContact O-CG2 3.42Å; F160-T164 PolarHBondContact O-N 3.32Å; F160-T164 VanDerWaalsContact O-N 3.08Å; Y161-T164 WeakPolarHBondContact O-CA 3.38Å; Y161-T164 WeakPolarHBondContact O-CB 3.41Å; Y161-T164 PolarHBondContact O-N 3.45Å; Y161-T164 PolarHBondContact O-OG1 3.4Å; C162-T164 VanDerWaalsContact C-N 3.27Å; C162-T164 PolarHBondContact O-N 3.38Å; T164-A167 WeakPolarHBondContact O-CB 3.28Å; T164-A167 PolarHBondContact O-N 3.18Å; T164-V168 WeakPolarHBondContact O-CG2 3.4Å; T164-V168 PolarHBondContact O-N 3.45Å; T164-V168 VanDerWaalsContact O-N 3.09Å
165K98.8Very high97.5Very high8 Ų836.4 Ų36.44%0.03522%0.215CC..Hα-helixtrans-75.5-30.7178.3-68.1-58.8-172-178.40112.9I144 N145 Y161 C162 A163 A167 V168 T169I144-K165 PolarHBondContact O-NZ 3.12Å; N145-K165 WeakPolarHBondContact OD1-CB 3.41Å; N145-K165 PolarHBondContact OD1-O 3.01Å; N145-K165 VanDerWaalsContact OD1-O 3.11Å; Y161-K165 HydrophobicContact CD2-CG 4.42Å; Y161-K165 HydrophobicContact CE1-CG 4.05Å; Y161-K165 HydrophobicContact CE2-CD 4.28Å; Y161-K165 HydrophobicContact CE2-CG 3.85Å; Y161-K165 PolarHBondContact O-N 3.39Å; Y161-K165 VanDerWaalsContact OH-CE 3.23Å; Y161-K165 WeakPolarHBondContact OH-CE 3.38Å; C162-K165 CarbonylContact O-C 3.36Å; C162-K165 WeakPolarHBondContact O-CA 3.34Å; C162-K165 PolarHBondContact O-N 3.3Å; A163-K165 VanDerWaalsContact C-N 3.31Å; A163-K165 PolarHBondContact O-N 2.93Å; K165-A167 VanDerWaalsContact C-N 3.3Å; K165-A167 PolarHBondContact O-N 3.3Å; K165-V168 HydrophobicContact CD-CG2 4.36Å; K165-V168 WeakPolarHBondContact O-CB 3.47Å; K165-V168 PolarHBondContact O-N 3.25Å; K165-V168 VanDerWaalsContact O-N 3.17Å; K165-T169 PolarHBondContact O-N 2.83Å; K165-T169 PolarHBondContact O-OG1 2.9Å
166Y98.9Very high97.9Very high101 Ų10138 Ų3840%0.39622%0.217SC..Hα-helixtrans-61.9-39.8167-92.6-97.3000111.4G148 H150 R151 L152 C162 A163 V168 T169 A170G148-Y166 VanDerWaalsContact O-CD2 3.28Å; G148-Y166 WeakPolarHBondContact O-CD2 3.23Å; G148-Y166 WeakPolarHBondContact O-CE2 3.41Å; H150-Y166 PolarHBondContact O-OH 3.43Å; R151-Y166 WeakPolarHBondContact CA-OH 3.4Å; R151-Y166 PolarHBondContact N-OH 2.82Å; R151-Y166 VanDerWaalsContact N-OH 3.15Å; L152-Y166 HydrophobicContact CD2-CE2 4.32Å; C162-Y166 WeakPolarHBondContact O-CD2 3.36Å; C162-Y166 PolarHBondContact O-N 2.98Å; A163-Y166 PolarHBondContact O-N 2.77Å; Y166-V168 VanDerWaalsContact C-N 3.33Å; Y166-V168 PolarHBondContact O-N 2.78Å; Y166-T169 WeakPolarHBondContact O-CB 3.13Å; Y166-T169 PolarHBondContact O-N 2.65Å; Y166-A170 PolarHBondContact O-N 2.83Å; Y166-A170 VanDerWaalsContact O-N 3.09Å
167A98.9Very high98.1Very high31 Ų3140.1 Ų40.126%0.25622%0.218SC..Hα-helixtrans-61.3-41.9172.300000111.3I117 A163 T164 K165 T169 A170 L171I117-A167 HydrophobicContact CD1-CB 3.86Å; I117-A167 HydrophobicContact CG1-CB 4.22Å; A163-A167 PolarHBondContact O-N 3.3Å; A163-A167 VanDerWaalsContact O-N 3.08Å; T164-A167 WeakPolarHBondContact O-CB 3.28Å; T164-A167 PolarHBondContact O-N 3.18Å; K165-A167 VanDerWaalsContact C-N 3.3Å; K165-A167 PolarHBondContact O-N 3.3Å; A167-T169 VanDerWaalsContact C-N 3.34Å; A167-T169 PolarHBondContact O-N 3.02Å; A167-A170 PolarHBondContact O-N 3.2Å; A167-L171 WeakPolarHBondContact O-CB 3.45Å; A167-L171 WeakPolarHBondContact O-CG 3.18Å; A167-L171 PolarHBondContact O-N 2.84Å
168V98.9Very high98.5Very high0 Ų045.3 Ų45.30%024%0.242CC..Hα-helixtrans-60.7-40.1174.4177.40000112.2N116 L120 N143 N145 T164 K165 Y166 L171 T172N116-V168 WeakPolarHBondContact O-CG2 3.16Å; L120-V168 HydrophobicContact CD1-CG1 4Å; L120-V168 HydrophobicContact CD1-CG2 3.88Å; N143-V168 HydrophobicContact CB-CG1 3.91Å; N145-V168 HydrophobicContact CB-CG1 3.98Å; T164-V168 WeakPolarHBondContact O-CG2 3.4Å; T164-V168 PolarHBondContact O-N 3.45Å; T164-V168 VanDerWaalsContact O-N 3.09Å; K165-V168 HydrophobicContact CD-CG2 4.36Å; K165-V168 WeakPolarHBondContact O-CB 3.47Å; K165-V168 PolarHBondContact O-N 3.25Å; K165-V168 VanDerWaalsContact O-N 3.17Å; Y166-V168 VanDerWaalsContact C-N 3.33Å; Y166-V168 PolarHBondContact O-N 2.78Å; V168-L171 PolarHBondContact O-N 2.98Å; V168-T172 WeakPolarHBondContact O-CB 3.28Å; V168-T172 PolarHBondContact O-N 3.32Å; V168-T172 PolarHBondContact O-OG1 3.45Å
169T98.9Very high98.7Very high38 Ų3842.9 Ų42.923%0.23323%0.231CC..Hα-helixtrans-56.2-52.1173.5-570000110.7N145 G149 K165 Y166 A167 T172 E173N145-T169 PolarHBondContact ND2-OG1 3.19Å; G149-T169 PolarHBondContact O-OG1 2.83Å; K165-T169 PolarHBondContact O-N 2.83Å; K165-T169 PolarHBondContact O-OG1 2.9Å; Y166-T169 WeakPolarHBondContact O-CB 3.13Å; Y166-T169 PolarHBondContact O-N 2.65Å; A167-T169 VanDerWaalsContact C-N 3.34Å; A167-T169 PolarHBondContact O-N 3.02Å; T169-T172 PolarHBondContact O-N 3.19Å; T169-E173 PolarHBondContact O-N 3.03Å
170A98.9Very high98.8Very high66 Ų6646.6 Ų46.655%0.54524%0.242SC..Hα-helixtrans-65.1-44.3-179.600000112.7Y166 A167 T172 E173 G174Y166-A170 PolarHBondContact O-N 2.83Å; Y166-A170 VanDerWaalsContact O-N 3.09Å; A167-A170 PolarHBondContact O-N 3.2Å; A170-T172 VanDerWaalsContact C-N 3.31Å; A170-T172 PolarHBondContact O-N 2.7Å; A170-E173 PolarHBondContact O-N 3.43Å; A170-G174 PolarHBondContact O-N 3.48Å
171L98.9Very high98.8Very high68 Ų6848.6 Ų48.636%0.35627%0.265SS..Hα-helixtrans-62-37.9179.1-74.1168.6000112.1I117 A167 V168 G174 L175I117-L171 HydrophobicContact CG2-CD1 3.84Å; A167-L171 WeakPolarHBondContact O-CB 3.45Å; A167-L171 WeakPolarHBondContact O-CG 3.18Å; A167-L171 PolarHBondContact O-N 2.84Å; V168-L171 PolarHBondContact O-N 2.98Å; L171-G174 PolarHBondContact O-N 2.97Å; L171-L175 WeakPolarHBondContact O-CB 3.38Å; L171-L175 PolarHBondContact O-N 3.49Å
172T98.9Very high98.8Very high6 Ų652.1 Ų52.14%0.03728%0.283CS..Hα-helixtrans-67.6-42.5179.2-53.50000111.4N143 V168 T169 A170 L175 R176 C190N143-T172 PolarHBondContact ND2-OG1 3.3Å; V168-T172 WeakPolarHBondContact O-CB 3.28Å; V168-T172 PolarHBondContact O-N 3.32Å; V168-T172 PolarHBondContact O-OG1 3.45Å; T169-T172 PolarHBondContact O-N 3.19Å; A170-T172 VanDerWaalsContact C-N 3.31Å; A170-T172 PolarHBondContact O-N 2.7Å; T172-L175 PolarHBondContact O-N 2.88Å; T172-R176 PolarHBondContact O-N 2.9Å; T172-R176 VanDerWaalsContact O-N 3.11Å; T172-C190 HydrophobicContact CG2-CB 3.99Å
173E98.9Very high98.8Very high79 Ų7960.7 Ų60.737%0.36932%0.32SS..Hα-helixtrans-68-39.6175.2174.952-154.400111.7T169 A170 R176 Q177T169-E173 PolarHBondContact O-N 3.03Å; A170-E173 PolarHBondContact O-N 3.43Å; E173-R176 WeakPolarHBondContact O-CB 3.45Å; E173-R176 PolarHBondContact O-N 3.24Å; E173-R176 IonicContact OE1-CZ 3.79Å; E173-R176 IonicContact OE1-NE 3.94Å; E173-R176 PolarHBondContact OE1-NE 3.33Å; E173-R176 IonicContact OE1-NH2 3.15Å; E173-R176 PolarHBondContact OE1-NH2 3.4Å; E173-R176 IonicContact OE2-CZ 3.2Å; E173-R176 IonicContact OE2-NE 2.83Å; E173-R176 PolarHBondContact OE2-NE 3.11Å; E173-R176 IonicContact OE2-NH2 3.48Å; E173-Q177 WeakPolarHBondContact O-CG 3.38Å; E173-Q177 PolarHBondContact O-N 2.95Å; E173-Q177 PolarHBondContact OE1-NE2 2.84Å
174G98.9Very high98.8Very high25 Ų2559.6 Ų59.626%0.25831%0.308SS..Hα-helixtrans-57.1-50.2172.700000112.1A170 L171 R176 Q177 E178A170-G174 PolarHBondContact O-N 3.48Å; L171-G174 PolarHBondContact O-N 2.97Å; G174-R176 VanDerWaalsContact C-N 3.3Å; G174-R176 PolarHBondContact O-N 3.43Å; G174-Q177 WeakPolarHBondContact O-CA 3.47Å; G174-Q177 WeakPolarHBondContact O-CB 3.39Å; G174-Q177 PolarHBondContact O-N 3.23Å; G174-E178 PolarHBondContact O-N 2.85Å
175L98.9Very high98.8Very high15 Ų1565.5 Ų65.58%0.07934%0.335CS..Hα-helixtrans-54.6-45.2176.4175.963.8000111.9T124 I141 L171 T172 Q177 E178 L179 A188T124-L175 HydrophobicContact CG2-CD1 3.67Å; T124-L175 HydrophobicContact CG2-CD2 3.6Å; T124-L175 HydrophobicContact CG2-CG 4.21Å; I141-L175 HydrophobicContact CB-CD2 4Å; I141-L175 HydrophobicContact CD1-CD1 4.5Å; I141-L175 HydrophobicContact CD1-CD2 4.13Å; I141-L175 HydrophobicContact CG2-CD2 3.83Å; L171-L175 WeakPolarHBondContact O-CB 3.38Å; L171-L175 PolarHBondContact O-N 3.49Å; T172-L175 PolarHBondContact O-N 2.88Å; L175-Q177 PolarHBondContact O-N 2.97Å; L175-E178 PolarHBondContact O-N 2.74Å; L175-L179 HydrophobicContact CD1-CD1 4.09Å; L175-L179 HydrophobicContact CD1-CD2 4.46Å; L175-L179 HydrophobicContact CD1-CG 4.04Å; L175-L179 HydrophobicContact CG-CD1 3.95Å; L175-L179 HydrophobicContact CG-CG 4.33Å; L175-L179 VanDerWaalsContact O-CG 3.28Å; L175-L179 WeakPolarHBondContact O-CG 3.48Å; L175-L179 PolarHBondContact O-N 3.2Å; L175-A188 HydrophobicContact CB-CB 4.39Å; L175-A188 HydrophobicContact CD2-CB 3.81Å; L175-A188 HydrophobicContact CG-CB 3.93Å
176R98.9Very high98.8Very high62 Ų6265.3 Ų65.323%0.23433%0.334CS..Hα-helixtrans-58.5-37177.2-167-16266.581.82.3112.4T172 E173 G174 R180 A188T172-R176 PolarHBondContact O-N 2.9Å; T172-R176 VanDerWaalsContact O-N 3.11Å; E173-R176 WeakPolarHBondContact O-CB 3.45Å; E173-R176 PolarHBondContact O-N 3.24Å; E173-R176 IonicContact OE1-CZ 3.79Å; E173-R176 IonicContact OE1-NE 3.94Å; E173-R176 PolarHBondContact OE1-NE 3.33Å; E173-R176 IonicContact OE1-NH2 3.15Å; E173-R176 PolarHBondContact OE1-NH2 3.4Å; E173-R176 IonicContact OE2-CZ 3.2Å; E173-R176 IonicContact OE2-NE 2.83Å; E173-R176 PolarHBondContact OE2-NE 3.11Å; E173-R176 IonicContact OE2-NH2 3.48Å; G174-R176 VanDerWaalsContact C-N 3.3Å; G174-R176 PolarHBondContact O-N 3.43Å; R176-R180 PolarHBondContact O-N 2.9Å; R176-A188 HydrophobicContact CB-CB 4.06Å
177Q98.9Very high98.8Very high91 Ų9160.8 Ų60.843%0.42532%0.317SS..Hα-helixtrans-72.9-41.5177.7-63.2176.222.100111.7E173 G174 L175 R180 A181E173-Q177 WeakPolarHBondContact O-CG 3.38Å; E173-Q177 PolarHBondContact O-N 2.95Å; E173-Q177 PolarHBondContact OE1-NE2 2.84Å; G174-Q177 WeakPolarHBondContact O-CA 3.47Å; G174-Q177 WeakPolarHBondContact O-CB 3.39Å; G174-Q177 PolarHBondContact O-N 3.23Å; L175-Q177 PolarHBondContact O-N 2.97Å; Q177-R180 PolarHBondContact O-N 3.3Å; Q177-A181 PolarHBondContact O-N 2.74Å
178E98.9Very high98.8Very high134 Ų13459.4 Ų59.463%0.62631%0.305SS*.Hα-helixtrans-61.7-47.1175.6-69.8-178.1-148.200111.8G174 L175 R180 A181 E182G174-E178 PolarHBondContact O-N 2.85Å; L175-E178 PolarHBondContact O-N 2.74Å; E178-R180 PolarHBondContact O-N 3.4Å; E178-A181 WeakPolarHBondContact O-CB 3.37Å; E178-A181 PolarHBondContact O-N 3Å; E178-E182 PolarHBondContact O-N 2.94Å
179L98.9Very high98.8Very high5 Ų559.4 Ų59.43%0.02631%0.305CS..Hα-helixtrans-59.7-35.4177.4-68.7173.3000112.6Y128 L175 K183 T184 I186 A188Y128-L179 HydrophobicContact CD2-CD2 3.65Å; Y128-L179 HydrophobicContact CE2-CD2 3.81Å; L175-L179 HydrophobicContact CD1-CD1 4.09Å; L175-L179 HydrophobicContact CD1-CD2 4.46Å; L175-L179 HydrophobicContact CD1-CG 4.04Å; L175-L179 HydrophobicContact CG-CD1 3.95Å; L175-L179 HydrophobicContact CG-CG 4.33Å; L175-L179 VanDerWaalsContact O-CG 3.28Å; L175-L179 WeakPolarHBondContact O-CG 3.48Å; L175-L179 PolarHBondContact O-N 3.2Å; L179-K183 PolarHBondContact O-N 3.25Å; L179-T184 PolarHBondContact O-N 2.89Å; L179-T184 VanDerWaalsContact O-N 3.08Å; L179-T184 PolarHBondContact O-OG1 3.5Å; L179-I186 HydrophobicContact CD1-CB 4.22Å; L179-I186 HydrophobicContact CD1-CG2 3.84Å; L179-I186 HydrophobicContact CD2-CB 4.01Å; L179-I186 HydrophobicContact CD2-CD1 4.35Å; L179-I186 HydrophobicContact CD2-CG2 3.97Å; L179-A188 HydrophobicContact CD1-CB 4.11Å
180R98.6Very high98.8Very high135 Ų13558 Ų5851%0.50930%0.297SS..Hα-helixtrans-69.9-40.7173.8-177.8177.767.9-109.46.1111.9R176 Q177 E178 E182 K183R176-R180 PolarHBondContact O-N 2.9Å; Q177-R180 PolarHBondContact O-N 3.3Å; E178-R180 PolarHBondContact O-N 3.4Å; R180-E182 VanDerWaalsContact C-N 3.28Å; R180-E182 PolarHBondContact O-N 2.92Å; R180-K183 WeakPolarHBondContact O-CA 3.32Å; R180-K183 PolarHBondContact O-N 3.23Å
181A98.7Very high98.8Very high77 Ų7754.9 Ų54.964%0.63627%0.271SS*.Hα-helixtrans-64.2-36177.700000111.6Q177 E178 K183Q177-A181 PolarHBondContact O-N 2.74Å; E178-A181 WeakPolarHBondContact O-CB 3.37Å; E178-A181 PolarHBondContact O-N 3Å; A181-K183 PolarHBondContact O-N 3.35Å
182E98.5Very high98.8Very high96 Ų9651.6 Ų51.645%0.44925%0.254SS..THydrogen-bonded Turntrans-74.20.5171.7-67-75.811400113.2Y128 K132 E178 R180 T184Y128-E182 VanDerWaalsContact OH-CG 3.28Å; Y128-E182 WeakPolarHBondContact OH-CG 3.45Å; Y128-E182 PolarHBondContact OH-OE2 3.12Å; K132-E182 IonicContact NZ-OE2 2.82Å; K132-E182 PolarHBondContact NZ-OE2 3.41Å; E178-E182 PolarHBondContact O-N 2.94Å; R180-E182 VanDerWaalsContact C-N 3.28Å; R180-E182 PolarHBondContact O-N 2.92Å; E182-T184 HydrophobicContact CB-CG2 4Å; E182-T184 PolarHBondContact O-N 3.48Å
183K98.3Very high98.7Very high181 Ų18151.6 Ų51.679%0.78725%0.254SS*.THydrogen-bonded Turntrans56.434.8179-55.3179.5-177176.20113.8L179 R180 A181L179-K183 PolarHBondContact O-N 3.25Å; R180-K183 WeakPolarHBondContact O-CA 3.32Å; R180-K183 PolarHBondContact O-N 3.23Å; A181-K183 PolarHBondContact O-N 3.35Å
184T98.7Very high98.7Very high31 Ų3148.5 Ų48.519%0.1924%0.243CC..  trans-93.4160176.571.10000111.6D137 L179 E182 I186D137-T184 WeakPolarHBondContact OD1-CA 3.35Å; D137-T184 WeakPolarHBondContact OD1-CB 3.48Å; L179-T184 PolarHBondContact O-N 2.89Å; L179-T184 VanDerWaalsContact O-N 3.08Å; L179-T184 PolarHBondContact O-OG1 3.5Å; E182-T184 HydrophobicContact CB-CG2 4Å; E182-T184 PolarHBondContact O-N 3.48Å; T184-I186 HydrophobicContact CG2-CD1 4.3Å
185H98.8Very high98.5Very high126 Ų12649.5 Ų49.558%0.58324%0.242SC*.  trans-98.615.4166.3-53.289.3000112.4D137 R187D137-H185 CarbonylContact O-C 3.6Å; D137-H185 WeakPolarHBondContact O-CA 3.4Å; D137-H185 WeakPolarHBondContact O-CB 3.37Å; D137-H185 PolarHBondContact O-N 2.9Å; D137-H185 PolarHBondContact OD1-N 3.16Å; D137-H185 IonicContact OD1-ND1 3.74Å; D137-H185 IonicContact OD2-CE1 3.64Å; D137-H185 IonicContact OD2-CG 3.72Å; D137-H185 IonicContact OD2-ND1 2.72Å; D137-H185 PolarHBondContact OD2-ND1 2.91Å; H185-R187 PolarHBondContact O-N 3.24Å
186I98.9Very high98.5Very high5 Ų549.5 Ų49.53%0.02624%0.242CC..  trans-65.1134.6171.3-60.6169.1000107.9Y128 M131 D137 G139 L179 T184Y128-I186 HydrophobicContact CD2-CD1 4.03Å; Y128-I186 HydrophobicContact CE2-CD1 4.14Å; M131-I186 HydrophobicContact CB-CD1 3.96Å; M131-I186 HydrophobicContact SD-CD1 3.9Å; M131-I186 HydrophobicContact SD-CG1 4.2Å; M131-I186 HydrophobicContact SD-CG2 3.89Å; D137-I186 PolarHBondContact O-N 3.41Å; G139-I186 WeakPolarHBondContact O-CA 3.4Å; L179-I186 HydrophobicContact CD1-CB 4.22Å; L179-I186 HydrophobicContact CD1-CG2 3.84Å; L179-I186 HydrophobicContact CD2-CB 4.01Å; L179-I186 HydrophobicContact CD2-CD1 4.35Å; L179-I186 HydrophobicContact CD2-CG2 3.97Å; T184-I186 HydrophobicContact CG2-CD1 4.3Å
187R98.9Very high98.4Very high6 Ų650.6 Ų50.62%0.02325%0.25CS..EExtended strand (participates in β ladder)trans-101.2145.2-175.1-55.7-172.6-57.3-175.32.4111.9G139 H140 I141 H185 V234 A237 P238 V241 Q242G139-R187 PolarHBondContact O-N 3.4Å; H140-R187 WeakPolarHBondContact CA-O 3.48Å; H140-R187 PolarHBondContact CD2-O 2.98Å; H140-R187 VanDerWaalsContact CD2-O 3.23Å; H140-R187 PolarHBondContact CE1-NE 3.46Å; H140-R187 PolarHBondContact CE1-NH2 3.03Å; H140-R187 VanDerWaalsContact CE1-NH2 3.29Å; H140-R187 PolarHBondContact ND1-NE 3.37Å; H140-R187 VanDerWaalsContact ND1-NE 3.18Å; H140-R187 PolarHBondContact ND1-NH2 3.13Å; I141-R187 PolarHBondContact N-O 3.35Å; H185-R187 PolarHBondContact O-N 3.24Å; R187-V234 PolarHBondContact NH2-O 3.01Å; R187-A237 PolarHBondContact NH1-O 3.02Å; R187-P238 PolarHBondContact NH1-O 3.08Å; R187-V241 VanDerWaalsContact CD-O 3.23Å; R187-V241 WeakPolarHBondContact CD-O 3.41Å; R187-V241 PolarHBondContact NH1-O 3.08Å; R187-Q242 HydrophobicContact CB-CG 4.48Å
188A98.9Very high98.2Very high2 Ų247.6 Ų47.62%0.01724%0.238CC..EExtended strand (participates in β ladder)trans-118.2132.3169.100000110.2I141 L175 R176 L179 Q242I141-A188 WeakPolarHBondContact O-CA 3.46Å; L175-A188 HydrophobicContact CB-CB 4.39Å; L175-A188 HydrophobicContact CD2-CB 3.81Å; L175-A188 HydrophobicContact CG-CB 3.93Å; R176-A188 HydrophobicContact CB-CB 4.06Å; L179-A188 HydrophobicContact CD1-CB 4.11Å; A188-Q242 VanDerWaalsContact N-OE1 3.1Å
189T98.9Very high98Very high0 Ų044.8 Ų44.80%023%0.225CC..EExtended strand (participates in β ladder)trans-141.3145.3-179.5-60.30000110.5H140 I141 I142 N143 I191 V234 V243 G244H140-T189 PolarHBondContact NE2-OG1 3.4Å; I141-T189 PolarHBondContact O-N 3.39Å; I142-T189 CarbonylContact C-O 3.5Å; I142-T189 VanDerWaalsContact CA-O 3.31Å; I142-T189 WeakPolarHBondContact CA-O 3.49Å; N143-T189 PolarHBondContact N-O 2.87Å; T189-I191 HydrophobicContact CG2-CD1 4.1Å; T189-V234 HydrophobicContact CG2-CB 4.34Å; T189-V234 HydrophobicContact CG2-CG1 4.14Å; T189-V234 HydrophobicContact CG2-CG2 4.31Å; T189-V243 VanDerWaalsContact CB-O 3.32Å; T189-V243 WeakPolarHBondContact CB-O 3.16Å; T189-V243 VanDerWaalsContact CG2-O 3.29Å; T189-V243 WeakPolarHBondContact CG2-O 3.5Å; T189-V243 PolarHBondContact OG1-O 3.24Å; T189-G244 WeakPolarHBondContact CA-O 3.42Å
190C97.9Very high97.7Very high8 Ų847.6 Ų47.65%0.05424%0.237CC..EExtended strand (participates in β ladder)trans-109.1148.2160.552.10000111.4N143 N145 T172 G244 D245 V246N143-C190 CarbonylContact O-C 3.2Å; N143-C190 VanDerWaalsContact O-CA 3.24Å; N143-C190 WeakPolarHBondContact O-CA 3.27Å; N145-C190 HydrophobicContact CB-CB 4.04Å; T172-C190 HydrophobicContact CG2-CB 3.99Å; C190-G244 PolarHBondContact N-O 3.49Å; C190-G244 PolarHBondContact SG-O 2.97Å; C190-G244 VanDerWaalsContact SG-O 3.36Å; C190-D245 WeakPolarHBondContact O-CA 3.46Å; C190-D245 VanDerWaalsContact SG-CB 3.52Å; C190-D245 PolarHBondContact SG-OD1 3.04Å; C190-D245 VanDerWaalsContact SG-OD1 3.33Å; C190-V246 PolarHBondContact O-N 2.96Å; C190-V246 VanDerWaalsContact O-N 3.11Å
191I98.9Very high97.5Very high0 Ų041.4 Ų41.40%022%0.215CC..EExtended strand (participates in β ladder)trans-115120.1167.3-51.9-63.8000106.5I142 N143 I144 N145 T189 P193 V227 A230 V231 V234 V246 M248I142-I191 HydrophobicContact CG2-CG1 3.87Å; N143-I191 PolarHBondContact O-N 2.85Å; I144-I191 HydrophobicContact CD1-CB 4.1Å; I144-I191 HydrophobicContact CD1-CG1 4.24Å; N145-I191 CarbonylContact C-O 3.46Å; N145-I191 WeakPolarHBondContact CA-O 3.21Å; N145-I191 PolarHBondContact N-O 2.8Å; T189-I191 HydrophobicContact CG2-CD1 4.1Å; I191-P193 VanDerWaalsContact C-CD 3.46Å; I191-P193 WeakPolarHBondContact O-CD 3.47Å; I191-V227 HydrophobicContact CG2-CG1 4.02Å; I191-A230 HydrophobicContact CD1-CB 4.31Å; I191-A230 HydrophobicContact CG2-CB 4.1Å; I191-V231 HydrophobicContact CG1-CG2 4.24Å; I191-V234 HydrophobicContact CD1-CG1 4Å; I191-V234 HydrophobicContact CD1-CG2 4.24Å; I191-V246 HydrophobicContact CD1-CB 3.82Å; I191-V246 HydrophobicContact CD1-CG2 3.79Å; I191-M248 HydrophobicContact CG2-SD 4.33Å
192S98.8Very high97.2Very high0 Ų042.5 Ų42.50%021%0.205CC..EExtended strand (participates in β ladder)trans-114.280.8-173.5-77.40000111.3N145 S146 H150 D245 V246 Q247 M248N145-S192 WeakPolarHBondContact CB-OG 3.38Å; N145-S192 PolarHBondContact ND2-OG 3.31Å; S146-S192 PolarHBondContact O-OG 3.47Å; H150-S192 PolarHBondContact CD2-OG 3.32Å; H150-S192 WeakPolarHBondContact NE2-CB 3.33Å; H150-S192 PolarHBondContact NE2-OG 2.88Å; S192-D245 PolarHBondContact OG-OD1 3.33Å; S192-V246 PolarHBondContact N-O 3.4Å; S192-Q247 WeakPolarHBondContact O-CA 3.49Å; S192-M248 PolarHBondContact O-N 2.8Å; S192-M248 VanDerWaalsContact O-N 3.07Å
193P98.6Very high96.9Very high6 Ų643.4 Ų43.44%0.03920%0.204CC..EExtended strand (participates in β ladder)trans-75.4152176.832.1-35.6000112.4S146 M147 I191 V196 L222 V227 M248S146-P193 CarbonylContact C-O 3.54Å; S146-P193 WeakPolarHBondContact CA-O 3.28Å; M147-P193 PolarHBondContact N-O 3.48Å; I191-P193 VanDerWaalsContact C-CD 3.46Å; I191-P193 WeakPolarHBondContact O-CD 3.47Å; P193-V196 HydrophobicContact CB-CG2 3.63Å; P193-V196 HydrophobicContact CG-CG2 4.16Å; P193-L222 HydrophobicContact CB-CD1 4.21Å; P193-V227 HydrophobicContact CB-CG2 4.02Å; P193-V227 HydrophobicContact CG-CG2 4.4Å; P193-M248 CarbonylContact C-O 3.57Å; P193-M248 WeakPolarHBondContact CA-O 3.46Å; P193-M248 HydrophobicContact CB-CG 4.09Å
194G97.3Very high96.6Very high13 Ų1335.1 Ų35.113%0.13417%0.169CC..SBendtrans-77.5-139.4162.900000111.1V196 M248 Q253G194-V196 PolarHBondContact O-N 3.16Å; G194-M248 PolarHBondContact N-O 2.86Å; G194-Q253 VanDerWaalsContact CA-OE1 3.3Å
195I96.1Very high96.2Very high47 Ų4734 Ų3424%0.24116%0.161CC..  trans-72.7120.9-179.5-55.4165.2000109.7V215 Y216 I219 C221 L222 P250I195-V215 HydrophobicContact CG2-CG1 3.87Å; I195-Y216 HydrophobicContact CG2-CD1 3.99Å; I195-Y216 HydrophobicContact CG2-CE1 4.03Å; I195-I219 HydrophobicContact CD1-CD1 3.88Å; I195-C221 HydrophobicContact CG2-CB 4.24Å; I195-C221 WeakPolarHBondContact CG2-SG 3.1Å; I195-L222 WeakPolarHBondContact O-CB 3.49Å; I195-L222 PolarHBondContact O-N 3.38Å; I195-P250 HydrophobicContact CB-CG 4.32Å; I195-P250 WeakPolarHBondContact O-CG 3.36Å
196V97.8Very high95.6Very high14 Ų1433.6 Ų33.69%0.08516%0.163CC..BIsolated β-bridgetrans-118.7124.6176.8-166.20000109.2I18 P193 G194 T198 Y216 L222 V227I18-V196 HydrophobicContact CD1-CB 4.34Å; I18-V196 HydrophobicContact CD1-CG1 4.29Å; I18-V196 HydrophobicContact CD1-CG2 4.16Å; I18-V196 HydrophobicContact CG1-CG1 4.15Å; P193-V196 HydrophobicContact CB-CG2 3.63Å; P193-V196 HydrophobicContact CG-CG2 4.16Å; G194-V196 PolarHBondContact O-N 3.16Å; V196-T198 HydrophobicContact CB-CG2 4.37Å; V196-T198 HydrophobicContact CG1-CG2 3.92Å; V196-T198 PolarHBondContact O-N 3.41Å; V196-Y216 WeakPolarHBondContact O-CE1 3.39Å; V196-Y216 PolarHBondContact O-OH 2.88Å; V196-L222 CarbonylContact C-O 3.53Å; V196-L222 WeakPolarHBondContact CA-O 3.36Å; V196-L222 HydrophobicContact CB-CB 4.38Å; V196-L222 HydrophobicContact CG1-CB 4.26Å; V196-L222 HydrophobicContact CG2-CB 4.07Å; V196-L222 HydrophobicContact CG2-CD1 4.24Å; V196-V227 HydrophobicContact CG1-CG2 4.32Å; V196-V227 HydrophobicContact CG2-CG2 4.01Å
197E96.8Very high95.1Very high86 Ų8638 Ų3840%0.40219%0.194SC..  trans-70.4101.4-179.4-168.8-178.3132.300110.8Y216 C221 L222 K223E197-Y216 HydrophobicContact CB-CD1 4.23Å; E197-Y216 HydrophobicContact CB-CE1 4.48Å; E197-Y216 HydrophobicContact CB-CG 4.39Å; E197-Y216 HydrophobicContact CG-CD1 4.23Å; E197-Y216 HydrophobicContact CG-CD2 4Å; E197-Y216 HydrophobicContact CG-CE2 4.4Å; E197-Y216 HydrophobicContact CG-CG 3.89Å; E197-C221 HydrophobicContact CB-CB 4.17Å; E197-L222 PolarHBondContact N-O 3.16Å; E197-K223 HydrophobicContact CB-CD 4.4Å; E197-K223 IonicContact OE1-NZ 3.92Å; E197-K223 PolarHBondContact OE1-NZ 2.98Å; E197-K223 VanDerWaalsContact OE1-NZ 3.12Å; E197-K223 IonicContact OE2-NZ 2.77Å; E197-K223 PolarHBondContact OE2-NZ 3.31Å
198T95.8Very high94.7Very high28 Ų2840.9 Ų40.917%0.17221%0.21CC..SBendtrans-147.3-176.6-178.364.30000110.8I18 V196 F200 Y216 A224I18-T198 HydrophobicContact CG1-CG2 4.32Å; V196-T198 HydrophobicContact CB-CG2 4.37Å; V196-T198 HydrophobicContact CG1-CG2 3.92Å; V196-T198 PolarHBondContact O-N 3.41Å; T198-F200 PolarHBondContact O-N 3.13Å; T198-F200 WeakPolarHBondContact OG1-CB 3.36Å; T198-F200 PolarHBondContact OG1-N 2.83Å; T198-F200 VanDerWaalsContact OG1-N 3.12Å; T198-Y216 PolarHBondContact N-OH 3.39Å; T198-Y216 VanDerWaalsContact O-CE2 3.23Å; T198-Y216 WeakPolarHBondContact O-CE2 3.44Å; T198-Y216 VanDerWaalsContact O-CZ 3.29Å; T198-Y216 PolarHBondContact O-OH 2.95Å; T198-A224 HydrophobicContact CG2-CB 4.5Å
199E93Very high94.2Very high74 Ų7444.7 Ų44.735%0.34624%0.235SC..Hα-helixtrans-65.1-3.5168.9-63.7-174.6-169.100113.4V16 K42 F202 R203V16-E199 WeakPolarHBondContact CG1-OE1 3.4Å; K42-E199 IonicContact NZ-OE1 3.66Å; K42-E199 PolarHBondContact NZ-OE1 2.94Å; K42-E199 IonicContact NZ-OE2 2.8Å; E199-F202 PolarHBondContact O-N 3.15Å; E199-R203 VanDerWaalsContact O-CG 3.32Å; E199-R203 WeakPolarHBondContact O-CG 3.28Å; E199-R203 PolarHBondContact O-N 3.28Å; E199-R203 IonicContact OE2-CZ 3.66Å; E199-R203 IonicContact OE2-NE 2.74Å; E199-R203 PolarHBondContact OE2-NE 2.78Å; E199-R203 IonicContact OE2-NH2 3.97Å; E199-R203 PolarHBondContact OE2-NH2 2.91Å
200F94.6Very high93.9Very high65 Ų6552.5 Ų52.529%0.28527%0.271SS..Hα-helixtrans-60-54.5-174.6-172.2-87.3000113.2A96 Y161 T198 F202 R203 H204A96-F200 HydrophobicContact CB-CE1 4.02Å; A96-F200 HydrophobicContact CB-CE2 4.43Å; A96-F200 HydrophobicContact CB-CZ 3.57Å; Y161-F200 HydrophobicContact CD2-CZ 4.22Å; Y161-F200 HydrophobicContact CE1-CZ 4.37Å; Y161-F200 HydrophobicContact CE2-CE2 4.18Å; Y161-F200 AromaticContact CE2-CZ 3.71Å; Y161-F200 HydrophobicContact CE2-CZ 3.71Å; Y161-F200 AromaticContact CZ-CZ 3.79Å; T198-F200 PolarHBondContact O-N 3.13Å; T198-F200 WeakPolarHBondContact OG1-CB 3.36Å; T198-F200 PolarHBondContact OG1-N 2.83Å; T198-F200 VanDerWaalsContact OG1-N 3.12Å; F200-F202 VanDerWaalsContact C-N 3.31Å; F200-F202 PolarHBondContact O-N 3.41Å; F200-R203 PolarHBondContact O-N 2.96Å; F200-R203 VanDerWaalsContact O-N 3.13Å; F200-H204 WeakPolarHBondContact O-CB 3.33Å; F200-H204 PolarHBondContact O-N 3.15Å
201A92.4Very high93.4Very high5 Ų555.8 Ų55.84%0.04129%0.285CS..Hα-helixtrans-61-39.8-179.800000112.2R203 H204 H205 A212 V215 Y216A201-R203 VanDerWaalsContact C-N 3.3Å; A201-R203 PolarHBondContact O-N 2.83Å; A201-H204 PolarHBondContact O-N 3.15Å; A201-H205 PolarHBondContact O-N 3.29Å; A201-A212 HydrophobicContact CB-CB 4.29Å; A201-V215 HydrophobicContact CB-CB 4.31Å; A201-V215 HydrophobicContact CB-CG1 4.36Å; A201-Y216 HydrophobicContact CB-CE1 4.01Å; A201-Y216 HydrophobicContact CB-CE2 3.68Å; A201-Y216 VanDerWaalsContact CB-OH 3.28Å; A201-Y216 WeakPolarHBondContact CB-OH 3.33Å; A201-Y216 PolarHBondContact N-OH 2.73Å
202F93.4Very high92.9Very high99 Ų9955.8 Ų55.843%0.43429%0.285SS..Hα-helixtrans-65.7-30.9177-69.7-78.9000113.1E199 F200 N206 A212 A213 Y216E199-F202 PolarHBondContact O-N 3.15Å; F200-F202 VanDerWaalsContact C-N 3.31Å; F200-F202 PolarHBondContact O-N 3.41Å; F202-N206 VanDerWaalsContact O-CA 3.31Å; F202-N206 WeakPolarHBondContact O-CA 3.45Å; F202-N206 PolarHBondContact O-N 3.17Å; F202-A212 HydrophobicContact CB-CB 4.34Å; F202-A212 HydrophobicContact CD1-CB 3.52Å; F202-A212 HydrophobicContact CE1-CB 3.84Å; F202-A212 HydrophobicContact CG-CB 3.89Å; F202-A212 HydrophobicContact CZ-CB 4.47Å; F202-A213 HydrophobicContact CZ-CB 4.38Å; F202-Y216 HydrophobicContact CD2-CE2 4.02Å; F202-Y216 AromaticContact CE2-CD2 3.98Å; F202-Y216 HydrophobicContact CE2-CD2 3.98Å; F202-Y216 AromaticContact CE2-CE2 3.78Å; F202-Y216 HydrophobicContact CE2-CE2 3.78Å
203R92Very high92.6Very high115 Ų11557 Ų5743%0.43430%0.295SS..Hα-helixtrans-78.7-37.5173.1-69.9174.9-174.6-173.31.9112E199 F200 A201E199-R203 VanDerWaalsContact O-CG 3.32Å; E199-R203 WeakPolarHBondContact O-CG 3.28Å; E199-R203 PolarHBondContact O-N 3.28Å; E199-R203 IonicContact OE2-CZ 3.66Å; E199-R203 IonicContact OE2-NE 2.74Å; E199-R203 PolarHBondContact OE2-NE 2.78Å; E199-R203 IonicContact OE2-NH2 3.97Å; E199-R203 PolarHBondContact OE2-NH2 2.91Å; F200-R203 PolarHBondContact O-N 2.96Å; F200-R203 VanDerWaalsContact O-N 3.13Å; A201-R203 VanDerWaalsContact C-N 3.3Å; A201-R203 PolarHBondContact O-N 2.83Å
204H91.7Very high92.2Very high8 Ų859 Ų594%0.03731%0.312CS..Hα-helixtrans-67.1-43.2179.3-179.546.5000112.1A96 D157 F200 A201A96-H204 HydrophobicContact CB-CB 4.35Å; A96-H204 VanDerWaalsContact CB-ND1 3.33Å; A96-H204 WeakPolarHBondContact CB-ND1 3.48Å; A96-H204 WeakPolarHBondContact O-CA 3.21Å; A96-H204 PolarHBondContact O-ND1 3.49Å; D157-H204 PolarHBondContact O-CE1 3.08Å; D157-H204 VanDerWaalsContact O-CE1 3.24Å; F200-H204 WeakPolarHBondContact O-CB 3.33Å; F200-H204 PolarHBondContact O-N 3.15Å; A201-H204 PolarHBondContact O-N 3.15Å
205H89.8Confident91.8Very high8 Ų860.4 Ų60.44%0.03732%0.318CS..THydrogen-bonded Turntrans-106.449.5176.4-56.1-52.7000110.9D157 A201 S207 D208 K211 A212D157-H205 IonicContact OD2-CE1 3.95Å; A201-H205 PolarHBondContact O-N 3.29Å; H205-S207 PolarHBondContact O-N 3.36Å; H205-S207 VanDerWaalsContact O-N 3.16Å; H205-D208 CarbonylContact O-C 3.19Å; H205-D208 PolarHBondContact O-N 3.11Å; H205-D208 VanDerWaalsContact O-O 3.1Å; H205-K211 VanDerWaalsContact CE1-CE 3.49Å; H205-K211 WeakPolarHBondContact CE1-CE 3.36Å; H205-A212 HydrophobicContact CB-CB 4.23Å
206N86.8Confident91.6Very high117 Ų11759.4 Ų59.463%0.62631%0.311SS*.THydrogen-bonded Turntrans-61.7-23.5-176.663.76000114.4F202F202-N206 VanDerWaalsContact O-CA 3.31Å; F202-N206 WeakPolarHBondContact O-CA 3.45Å; F202-N206 PolarHBondContact O-N 3.17Å
207S88.8Confident91.3Very high97 Ų9766.3 Ų66.368%0.67834%0.343SS*.THydrogen-bonded Turntrans-87.7-817554.30000113.4H205H205-S207 PolarHBondContact O-N 3.36Å; H205-S207 VanDerWaalsContact O-N 3.16Å
208D90.4Very high90.8Very high67 Ų6766.2 Ų66.236%0.35835%0.352SS..  trans-143.679.9-176.6-170.4-14.9000111.1H205 E210 K211 A212H205-D208 CarbonylContact O-C 3.19Å; H205-D208 PolarHBondContact O-N 3.11Å; H205-D208 VanDerWaalsContact O-O 3.1Å; D208-E210 VanDerWaalsContact C-N 3.25Å; D208-E210 PolarHBondContact O-N 3.24Å; D208-E210 PolarHBondContact OD1-N 3.09Å; D208-K211 HydrophobicContact CB-CB 4.02Å; D208-K211 PolarHBondContact O-N 2.83Å; D208-K211 WeakPolarHBondContact OD1-CB 3.5Å; D208-K211 PolarHBondContact OD1-N 3.36Å; D208-K211 WeakPolarHBondContact OD2-CB 3.39Å; D208-A212 PolarHBondContact O-N 3.06Å; D208-A212 VanDerWaalsContact O-N 3.16Å
209P89.2Confident90.6Very high82 Ų8266.4 Ų66.453%0.53235%0.351SS..Hα-helixtrans-64-27.1-179.5-22.634.4000114A212 A213P209-A212 WeakPolarHBondContact O-CB 3.46Å; P209-A212 PolarHBondContact O-N 2.82Å; P209-A213 PolarHBondContact O-N 2.67Å
210E91.4Very high90.8Very high163 Ų16371 Ų7176%0.76237%0.37SS*.Hα-helixtrans-68.1-44.6177.1-68.1-176.6-177.600110.2D208 A212 A213 A214D208-E210 VanDerWaalsContact C-N 3.25Å; D208-E210 PolarHBondContact O-N 3.24Å; D208-E210 PolarHBondContact OD1-N 3.09Å; E210-A212 VanDerWaalsContact C-N 3.29Å; E210-A212 PolarHBondContact O-N 3.48Å; E210-A213 PolarHBondContact O-N 3.43Å; E210-A214 WeakPolarHBondContact O-CB 3.41Å; E210-A214 PolarHBondContact O-N 3.42Å
211K88.9Confident90.9Very high77 Ų7768.2 Ų68.234%0.33536%0.358SS..Hα-helixtrans-59.1-41.2171.7-175.1177.1-177.2176.30111.8D157 H205 D208 A214 V215D157-K211 IonicContact OD2-NZ 3.12Å; D157-K211 PolarHBondContact OD2-NZ 3.03Å; H205-K211 VanDerWaalsContact CE1-CE 3.49Å; H205-K211 WeakPolarHBondContact CE1-CE 3.36Å; D208-K211 HydrophobicContact CB-CB 4.02Å; D208-K211 PolarHBondContact O-N 2.83Å; D208-K211 WeakPolarHBondContact OD1-CB 3.5Å; D208-K211 PolarHBondContact OD1-N 3.36Å; D208-K211 WeakPolarHBondContact OD2-CB 3.39Å; K211-A214 PolarHBondContact O-N 3.03Å; K211-V215 WeakPolarHBondContact O-CG2 3.49Å; K211-V215 PolarHBondContact O-N 3.09Å
212A88.1Confident91.2Very high0 Ų068.8 Ų68.80%036%0.361CS..Hα-helixtrans-61.7-43.2176.300000113A201 F202 H205 D208 P209 E210A201-A212 HydrophobicContact CB-CB 4.29Å; F202-A212 HydrophobicContact CB-CB 4.34Å; F202-A212 HydrophobicContact CD1-CB 3.52Å; F202-A212 HydrophobicContact CE1-CB 3.84Å; F202-A212 HydrophobicContact CG-CB 3.89Å; F202-A212 HydrophobicContact CZ-CB 4.47Å; H205-A212 HydrophobicContact CB-CB 4.23Å; D208-A212 PolarHBondContact O-N 3.06Å; D208-A212 VanDerWaalsContact O-N 3.16Å; P209-A212 WeakPolarHBondContact O-CB 3.46Å; P209-A212 PolarHBondContact O-N 2.82Å; E210-A212 VanDerWaalsContact C-N 3.29Å; E210-A212 PolarHBondContact O-N 3.48Å
213A91.4Very high91.4Very high25 Ų2568 Ų6821%0.20736%0.357CS..Hα-helixtrans-65.7-43.3176.700000111.5F202 P209 E210 V215 Y216 E217F202-A213 HydrophobicContact CZ-CB 4.38Å; P209-A213 PolarHBondContact O-N 2.67Å; E210-A213 PolarHBondContact O-N 3.43Å; A213-V215 PolarHBondContact O-N 3.36Å; A213-Y216 PolarHBondContact O-N 2.84Å; A213-E217 WeakPolarHBondContact O-CG 3.4Å; A213-E217 PolarHBondContact O-N 2.99Å
214A91.3Very high91.7Very high49 Ų4963 Ų6341%0.40534%0.34SS..Hα-helixtrans-58.7-32.8179.900000113.3E210 K211 Y216 E217 S218E210-A214 WeakPolarHBondContact O-CB 3.41Å; E210-A214 PolarHBondContact O-N 3.42Å; K211-A214 PolarHBondContact O-N 3.03Å; A214-Y216 PolarHBondContact O-N 2.95Å; A214-E217 PolarHBondContact O-N 3.44Å; A214-S218 WeakPolarHBondContact O-CB 3.47Å; A214-S218 PolarHBondContact O-N 2.86Å; A214-S218 VanDerWaalsContact O-N 3.17Å
215V88.3Confident92.1Very high43 Ų4367.5 Ų67.526%0.26136%0.361SS..Hα-helixtrans-55.6-41.8173.8171.60000111I195 A201 K211 A213 S218I195-V215 HydrophobicContact CG2-CG1 3.87Å; A201-V215 HydrophobicContact CB-CB 4.31Å; A201-V215 HydrophobicContact CB-CG1 4.36Å; K211-V215 WeakPolarHBondContact O-CG2 3.49Å; K211-V215 PolarHBondContact O-N 3.09Å; A213-V215 PolarHBondContact O-N 3.36Å; V215-S218 PolarHBondContact O-OG 3.39Å; V215-S218 VanDerWaalsContact O-OG 3.12Å
216Y91.1Very high92.5Very high25 Ų2570.3 Ų70.310%0.09838%0.376CS..Hα-helixtrans-91-23.3-175.2-57.4-40.4000114.3I195 V196 E197 T198 A201 F202 A213 A214 I219I195-Y216 HydrophobicContact CG2-CD1 3.99Å; I195-Y216 HydrophobicContact CG2-CE1 4.03Å; V196-Y216 WeakPolarHBondContact O-CE1 3.39Å; V196-Y216 PolarHBondContact O-OH 2.88Å; E197-Y216 HydrophobicContact CB-CD1 4.23Å; E197-Y216 HydrophobicContact CB-CE1 4.48Å; E197-Y216 HydrophobicContact CB-CG 4.39Å; E197-Y216 HydrophobicContact CG-CD1 4.23Å; E197-Y216 HydrophobicContact CG-CD2 4Å; E197-Y216 HydrophobicContact CG-CE2 4.4Å; E197-Y216 HydrophobicContact CG-CG 3.89Å; T198-Y216 PolarHBondContact N-OH 3.39Å; T198-Y216 VanDerWaalsContact O-CE2 3.23Å; T198-Y216 WeakPolarHBondContact O-CE2 3.44Å; T198-Y216 VanDerWaalsContact O-CZ 3.29Å; T198-Y216 PolarHBondContact O-OH 2.95Å; A201-Y216 HydrophobicContact CB-CE1 4.01Å; A201-Y216 HydrophobicContact CB-CE2 3.68Å; A201-Y216 VanDerWaalsContact CB-OH 3.28Å; A201-Y216 WeakPolarHBondContact CB-OH 3.33Å; A201-Y216 PolarHBondContact N-OH 2.73Å; F202-Y216 HydrophobicContact CD2-CE2 4.02Å; F202-Y216 AromaticContact CE2-CD2 3.98Å; F202-Y216 HydrophobicContact CE2-CD2 3.98Å; F202-Y216 AromaticContact CE2-CE2 3.78Å; F202-Y216 HydrophobicContact CE2-CE2 3.78Å; A213-Y216 PolarHBondContact O-N 2.84Å; A214-Y216 PolarHBondContact O-N 2.95Å; Y216-I219 VanDerWaalsContact O-O 3.06Å
217E91.6Very high93.1Very high160 Ų16064.7 Ų64.775%0.74835%0.347SS*.Hα-helixtrans-80.7-23.6177.9-69.9176.3-174.200112.8A213 A214 I219A213-E217 WeakPolarHBondContact O-CG 3.4Å; A213-E217 PolarHBondContact O-N 2.99Å; A214-E217 PolarHBondContact O-N 3.44Å; E217-I219 VanDerWaalsContact C-N 3.31Å; E217-I219 PolarHBondContact O-N 3.06Å
218S86.2Confident93.5Very high84 Ų8460.3 Ų60.359%0.58732%0.316SS*.THydrogen-bonded Turntrans-65.8-30.1-175.5660000114.3A214 V215A214-S218 WeakPolarHBondContact O-CB 3.47Å; A214-S218 PolarHBondContact O-N 2.86Å; A214-S218 VanDerWaalsContact O-N 3.17Å; V215-S218 PolarHBondContact O-OG 3.39Å; V215-S218 VanDerWaalsContact O-OG 3.12Å
219I92.9Very high93.9Very high31 Ų3160.4 Ų60.416%0.15932%0.322CS..THydrogen-bonded Turntrans-149.9159.9-178.262.3173.8000110.9I195 Y216 E217 C221 P250 E252 Q253I195-I219 HydrophobicContact CD1-CD1 3.88Å; Y216-I219 VanDerWaalsContact O-O 3.06Å; E217-I219 VanDerWaalsContact C-N 3.31Å; E217-I219 PolarHBondContact O-N 3.06Å; I219-C221 VanDerWaalsContact C-N 3.33Å; I219-C221 PolarHBondContact O-N 3.05Å; I219-C221 PolarHBondContact O-SG 3.29Å; I219-C221 VanDerWaalsContact O-SG 3.4Å; I219-P250 HydrophobicContact CD1-CB 3.83Å; I219-P250 HydrophobicContact CD1-CG 3.92Å; I219-E252 VanDerWaalsContact CA-OE2 3.26Å; I219-E252 WeakPolarHBondContact CA-OE2 3.4Å; I219-E252 HydrophobicContact CB-CB 3.89Å; I219-E252 WeakPolarHBondContact CB-OE2 3.26Å; I219-E252 HydrophobicContact CG2-CB 3.8Å; I219-Q253 HydrophobicContact CD1-CB 3.83Å
220K95.7Very high94.4Very high170 Ų17057 Ų5774%0.73930%0.301SS*.THydrogen-bonded Turntrans-70.289.1169-172.7176179.7178.40110.9P250 E252K220-P250 WeakPolarHBondContact O-CB 3.47Å; K220-E252 PolarHBondContact N-OE2 3.1Å
221C97.4Very high94.8Very high7 Ų749.3 Ų49.35%0.04727%0.265CS..PPolyproline II helixtrans-64.7160.8-177.9-660000113.3I195 E197 I219I195-C221 HydrophobicContact CG2-CB 4.24Å; I195-C221 WeakPolarHBondContact CG2-SG 3.1Å; E197-C221 HydrophobicContact CB-CB 4.17Å; I219-C221 VanDerWaalsContact C-N 3.33Å; I219-C221 PolarHBondContact O-N 3.05Å; I219-C221 PolarHBondContact O-SG 3.29Å; I219-C221 VanDerWaalsContact O-SG 3.4Å
222L98.4Very high95.2Very high18 Ų1847.1 Ų47.19%0.09426%0.258CS..BIsolated β-bridgetrans-64.1153167.8-65.4170000109.8P193 I195 V196 E197 D226 M248 P250P193-L222 HydrophobicContact CB-CD1 4.21Å; I195-L222 WeakPolarHBondContact O-CB 3.49Å; I195-L222 PolarHBondContact O-N 3.38Å; V196-L222 CarbonylContact C-O 3.53Å; V196-L222 WeakPolarHBondContact CA-O 3.36Å; V196-L222 HydrophobicContact CB-CB 4.38Å; V196-L222 HydrophobicContact CG1-CB 4.26Å; V196-L222 HydrophobicContact CG2-CB 4.07Å; V196-L222 HydrophobicContact CG2-CD1 4.24Å; E197-L222 PolarHBondContact N-O 3.16Å; L222-D226 HydrophobicContact CD2-CB 4.29Å; L222-M248 HydrophobicContact CD1-CE 3.93Å; L222-M248 HydrophobicContact CD1-CG 4Å; L222-M248 HydrophobicContact CD2-CE 3.92Å; L222-M248 HydrophobicContact CG-CE 4.5Å; L222-P250 HydrophobicContact CG-CG 4.1Å
223K98.4Very high95.7Very high83 Ų8353.4 Ų53.436%0.36129%0.286SS..PPolyproline II helixtrans-100.7160.1169.9-56.7-59.1-171.6177.10110.5E197 E225 D226E197-K223 HydrophobicContact CB-CD 4.4Å; E197-K223 IonicContact OE1-NZ 3.92Å; E197-K223 PolarHBondContact OE1-NZ 2.98Å; E197-K223 VanDerWaalsContact OE1-NZ 3.12Å; E197-K223 IonicContact OE2-NZ 2.77Å; E197-K223 PolarHBondContact OE2-NZ 3.31Å; K223-E225 WeakPolarHBondContact CB-OE2 3.45Å; K223-E225 PolarHBondContact O-N 3.43Å; K223-D226 PolarHBondContact N-OD2 2.93Å; K223-D226 WeakPolarHBondContact O-CB 3.35Å; K223-D226 PolarHBondContact O-N 3.33Å
224A98.6Very high96.1Very high9 Ų952.2 Ų52.27%0.07428%0.276CS..Hα-helixtrans-58.6-32.6177.600000111.8I18 A21 T198 D226 V227 A228I18-A224 HydrophobicContact CG1-CB 4.47Å; A21-A224 HydrophobicContact CB-CB 3.59Å; T198-A224 HydrophobicContact CG2-CB 4.5Å; A224-D226 VanDerWaalsContact C-N 3.31Å; A224-D226 PolarHBondContact O-N 3.39Å; A224-V227 PolarHBondContact O-N 2.85Å; A224-A228 PolarHBondContact O-N 3.25Å
225E98.6Very high96.4Very high102 Ų10249.9 Ų49.948%0.47726%0.257SS..Hα-helixtrans-65.5-29.9176.7-65.270.1-153.500112.9K223 A228 S229K223-E225 WeakPolarHBondContact CB-OE2 3.45Å; K223-E225 PolarHBondContact O-N 3.43Å; E225-A228 PolarHBondContact O-N 3.15Å; E225-S229 WeakPolarHBondContact O-CB 3.31Å; E225-S229 PolarHBondContact O-N 2.83Å; E225-S229 PolarHBondContact O-OG 3.17Å
226D98.8Very high96.9Very high67 Ų6749.7 Ų49.736%0.35826%0.263SS..Hα-helixtrans-67.9-41.3176.2-58.8-39.8000110.2L222 K223 A224 S229 A230 M248L222-D226 HydrophobicContact CD2-CB 4.29Å; K223-D226 PolarHBondContact N-OD2 2.93Å; K223-D226 WeakPolarHBondContact O-CB 3.35Å; K223-D226 PolarHBondContact O-N 3.33Å; A224-D226 VanDerWaalsContact C-N 3.31Å; A224-D226 PolarHBondContact O-N 3.39Å; D226-S229 WeakPolarHBondContact O-CB 3.47Å; D226-S229 PolarHBondContact O-N 3.4Å; D226-A230 PolarHBondContact O-N 3.16Å; D226-M248 HydrophobicContact CB-CE 3.72Å
227V98.9Very high97.3Very high0 Ų049 Ų490%026%0.263CS..Hα-helixtrans-68.5-39.4175-173.80000110.9I18 I144 I191 P193 V196 A224 S229 A230 V231 M248I18-V227 HydrophobicContact CD1-CG1 4.39Å; I18-V227 HydrophobicContact CD1-CG2 4.11Å; I18-V227 HydrophobicContact CG1-CB 4.29Å; I18-V227 HydrophobicContact CG1-CG1 4.49Å; I18-V227 HydrophobicContact CG1-CG2 4.19Å; I18-V227 HydrophobicContact CG2-CB 3.95Å; I18-V227 HydrophobicContact CG2-CG1 3.55Å; I144-V227 HydrophobicContact CD1-CG1 4.42Å; I191-V227 HydrophobicContact CG2-CG1 4.02Å; P193-V227 HydrophobicContact CB-CG2 4.02Å; P193-V227 HydrophobicContact CG-CG2 4.4Å; V196-V227 HydrophobicContact CG1-CG2 4.32Å; V196-V227 HydrophobicContact CG2-CG2 4.01Å; A224-V227 PolarHBondContact O-N 2.85Å; V227-S229 VanDerWaalsContact C-N 3.27Å; V227-S229 PolarHBondContact O-N 2.82Å; V227-A230 WeakPolarHBondContact O-CB 3.22Å; V227-A230 PolarHBondContact O-N 3.2Å; V227-V231 WeakPolarHBondContact O-CG2 3.3Å; V227-V231 PolarHBondContact O-N 3.08Å; V227-M248 HydrophobicContact CG2-CE 4.5Å; V227-M248 HydrophobicContact CG2-SD 4.36Å
228A98.9Very high97.6Very high4 Ų444.5 Ų44.53%0.03325%0.248CC..Hα-helixtrans-61.6-37.1173.200000112.1A21 V22 A25 A224 E225 V231 T232A21-A228 HydrophobicContact CB-CB 4.11Å; V22-A228 HydrophobicContact CG2-CB 4.07Å; A25-A228 HydrophobicContact CB-CB 4.07Å; A224-A228 PolarHBondContact O-N 3.25Å; E225-A228 PolarHBondContact O-N 3.15Å; A228-V231 PolarHBondContact O-N 3.35Å; A228-T232 WeakPolarHBondContact O-CG2 3.45Å; A228-T232 PolarHBondContact O-N 3.26Å; A228-T232 PolarHBondContact O-OG1 3.18Å
229S98.8Very high98.1Very high70 Ų7044 Ų4449%0.4924%0.242SC..Hα-helixtrans-63.8-41.4173.9-60.20000111.4E225 D226 V227 V231 T232 F233E225-S229 WeakPolarHBondContact O-CB 3.31Å; E225-S229 PolarHBondContact O-N 2.83Å; E225-S229 PolarHBondContact O-OG 3.17Å; D226-S229 WeakPolarHBondContact O-CB 3.47Å; D226-S229 PolarHBondContact O-N 3.4Å; V227-S229 VanDerWaalsContact C-N 3.27Å; V227-S229 PolarHBondContact O-N 2.82Å; S229-V231 PolarHBondContact O-N 3.04Å; S229-T232 PolarHBondContact O-N 3.32Å; S229-T232 PolarHBondContact O-OG1 3.31Å; S229-F233 WeakPolarHBondContact O-CB 3.33Å; S229-F233 PolarHBondContact O-N 3.21Å
230A98.9Very high98.3Very high11 Ų1150.4 Ų50.49%0.09127%0.271CS..Hα-helixtrans-61.9-41.9172.900000112.4I191 D226 V227 F233 V234 V246 M248I191-A230 HydrophobicContact CD1-CB 4.31Å; I191-A230 HydrophobicContact CG2-CB 4.1Å; D226-A230 PolarHBondContact O-N 3.16Å; V227-A230 WeakPolarHBondContact O-CB 3.22Å; V227-A230 PolarHBondContact O-N 3.2Å; A230-F233 WeakPolarHBondContact O-CB 3.21Å; A230-F233 PolarHBondContact O-N 3.1Å; A230-V234 PolarHBondContact O-N 3.16Å; A230-V246 HydrophobicContact CB-CG1 4.35Å; A230-M248 HydrophobicContact CB-SD 4Å
231V98.9Very high98.5Very high1 Ų144.9 Ų44.91%0.00625%0.252CS..Hα-helixtrans-61.2-46175.5171.50000111.5V22 I90 I142 I144 I191 V227 A228 S229 F233 V234 L235V22-V231 HydrophobicContact CG1-CG1 4.03Å; V22-V231 HydrophobicContact CG2-CB 4.39Å; V22-V231 HydrophobicContact CG2-CG2 3.96Å; I90-V231 HydrophobicContact CD1-CG1 4.04Å; I142-V231 HydrophobicContact CD1-CG1 4.19Å; I144-V231 HydrophobicContact CD1-CG2 4.15Å; I191-V231 HydrophobicContact CG1-CG2 4.24Å; V227-V231 WeakPolarHBondContact O-CG2 3.3Å; V227-V231 PolarHBondContact O-N 3.08Å; A228-V231 PolarHBondContact O-N 3.35Å; S229-V231 PolarHBondContact O-N 3.04Å; V231-F233 VanDerWaalsContact C-N 3.34Å; V231-F233 PolarHBondContact O-N 2.75Å; V231-V234 WeakPolarHBondContact O-CG2 3.41Å; V231-V234 PolarHBondContact O-N 3.17Å; V231-L235 HydrophobicContact CG1-CD1 3.94Å; V231-L235 WeakPolarHBondContact O-CB 3.36Å; V231-L235 WeakPolarHBondContact O-CG 3.47Å; V231-L235 PolarHBondContact O-N 3.44Å
232T98.7Very high98.5Very high31 Ų3148.1 Ų48.119%0.1927%0.266CS..Hα-helixtrans-67.4-33.817858.20000112.6A25 A228 S229 G236A25-T232 HydrophobicContact CB-CG2 4.04Å; A228-T232 WeakPolarHBondContact O-CG2 3.45Å; A228-T232 PolarHBondContact O-N 3.26Å; A228-T232 PolarHBondContact O-OG1 3.18Å; S229-T232 PolarHBondContact O-N 3.32Å; S229-T232 PolarHBondContact O-OG1 3.31Å; T232-G236 WeakPolarHBondContact O-CA 3.48Å; T232-G236 PolarHBondContact O-N 3.2Å
233F98.8Very high98.6Very high131 Ų13148.6 Ų48.658%0.57527%0.27SS*.Hα-helixtrans-59.7-51.9171.9163.8-102.5000111.7S229 A230 V231 L235 G236 A237 V243S229-F233 WeakPolarHBondContact O-CB 3.33Å; S229-F233 PolarHBondContact O-N 3.21Å; A230-F233 WeakPolarHBondContact O-CB 3.21Å; A230-F233 PolarHBondContact O-N 3.1Å; V231-F233 VanDerWaalsContact C-N 3.34Å; V231-F233 PolarHBondContact O-N 2.75Å; F233-L235 VanDerWaalsContact C-N 3.35Å; F233-L235 PolarHBondContact O-N 3.38Å; F233-G236 WeakPolarHBondContact O-CA 3.48Å; F233-G236 PolarHBondContact O-N 3.4Å; F233-G236 VanDerWaalsContact O-N 3.09Å; F233-A237 PolarHBondContact O-N 3.29Å; F233-V243 HydrophobicContact CE1-CG2 4.31Å
234V98.8Very high98.6Very high0 Ų046.5 Ų46.50%027%0.272CS..Hα-helixtrans-67.9-34.6-177.8-59.20000112.3I142 R187 T189 I191 A230 V231 G236 V243 V246I142-V234 HydrophobicContact CD1-CG2 3.63Å; I142-V234 HydrophobicContact CG1-CG2 4.5Å; R187-V234 PolarHBondContact NH2-O 3.01Å; T189-V234 HydrophobicContact CG2-CB 4.34Å; T189-V234 HydrophobicContact CG2-CG1 4.14Å; T189-V234 HydrophobicContact CG2-CG2 4.31Å; I191-V234 HydrophobicContact CD1-CG1 4Å; I191-V234 HydrophobicContact CD1-CG2 4.24Å; A230-V234 PolarHBondContact O-N 3.16Å; V231-V234 WeakPolarHBondContact O-CG2 3.41Å; V231-V234 PolarHBondContact O-N 3.17Å; V234-G236 VanDerWaalsContact C-N 3.33Å; V234-V243 HydrophobicContact CB-CB 4.41Å; V234-V243 HydrophobicContact CG1-CB 3.91Å; V234-V243 HydrophobicContact CG1-CG1 3.83Å; V234-V243 HydrophobicContact CG1-CG2 4.19Å; V234-V246 HydrophobicContact CG1-CG2 3.78Å
235L98.8Very high98.6Very high0 Ų048.4 Ų48.40%028%0.281CS..Hα-helixtrans-68.5-34.8171.7-72.7172.7000111.8M1 W4 L26 V88 H140 I142 V231 F233 A237M1-L235 HydrophobicContact CE-CB 4.18Å; M1-L235 HydrophobicContact CE-CD1 4.23Å; M1-L235 HydrophobicContact SD-CB 3.66Å; W4-L235 HydrophobicContact CZ2-CD2 3.78Å; W4-L235 PolarHBondContact NE1-O 3.03Å; L26-L235 HydrophobicContact CD2-CD1 3.51Å; V88-L235 HydrophobicContact CG1-CD1 4.37Å; V88-L235 HydrophobicContact CG1-CD2 3.91Å; V88-L235 HydrophobicContact CG2-CD2 3.97Å; H140-L235 HydrophobicContact CB-CD2 3.92Å; I142-L235 HydrophobicContact CD1-CD1 4.39Å; I142-L235 HydrophobicContact CD1-CD2 3.87Å; I142-L235 HydrophobicContact CD1-CG 3.83Å; V231-L235 HydrophobicContact CG1-CD1 3.94Å; V231-L235 WeakPolarHBondContact O-CB 3.36Å; V231-L235 WeakPolarHBondContact O-CG 3.47Å; V231-L235 PolarHBondContact O-N 3.44Å; F233-L235 VanDerWaalsContact C-N 3.35Å; F233-L235 PolarHBondContact O-N 3.38Å; L235-A237 VanDerWaalsContact C-N 3.31Å; L235-A237 PolarHBondContact O-N 3.23Å
236G98.5Very high98.6Very high39 Ų3945.1 Ų45.140%0.40227%0.267SS..Hα-helixtrans-70.2-22.5178.800000114.4T232 F233 V234T232-G236 WeakPolarHBondContact O-CA 3.48Å; T232-G236 PolarHBondContact O-N 3.2Å; F233-G236 WeakPolarHBondContact O-CA 3.48Å; F233-G236 PolarHBondContact O-N 3.4Å; F233-G236 VanDerWaalsContact O-N 3.09Å; V234-G236 VanDerWaalsContact C-N 3.33Å
237A98.4Very high98.6Very high11 Ų1146.6 Ų46.69%0.09127%0.272CS..SBendtrans-57.8141.9177.400000111.8R187 F233 L235 V241R187-A237 PolarHBondContact NH1-O 3.02Å; F233-A237 PolarHBondContact O-N 3.29Å; L235-A237 VanDerWaalsContact C-N 3.31Å; L235-A237 PolarHBondContact O-N 3.23Å; A237-V241 HydrophobicContact CB-CB 4.22Å; A237-V241 HydrophobicContact CB-CG1 4.21Å
238P98.1Very high98.5Very high66 Ų6648.2 Ų48.243%0.42928%0.28SS..  trans-52.3151176.9-26.734.6000112.7R187 H240 V241R187-P238 PolarHBondContact NH1-O 3.08Å; P238-H240 VanDerWaalsContact CB-CE1 3.47Å; P238-H240 WeakPolarHBondContact CB-CE1 3.4Å; P238-H240 PolarHBondContact O-N 2.66Å; P238-H240 VanDerWaalsContact O-N 3.08Å; P238-V241 HydrophobicContact CB-CG2 4.36Å; P238-V241 HydrophobicContact CG-CG2 4.46Å; P238-V241 PolarHBondContact O-N 3.25Å
239P97.3Very high98.5Very high73 Ų7352.1 Ų52.147%0.47429%0.294SS..THydrogen-bonded Turntrans-56.2-30-175-28.736000115.3V241P239-V241 VanDerWaalsContact C-N 3.26Å; P239-V241 PolarHBondContact O-N 3.08Å
240H97.8Very high98.4Very high165 Ų16549.1 Ų49.176%0.76427%0.273SS*.THydrogen-bonded Turntrans-77.3-8.8177.667.8-92.7000113.9P238P238-H240 VanDerWaalsContact CB-CE1 3.47Å; P238-H240 WeakPolarHBondContact CB-CE1 3.4Å; P238-H240 PolarHBondContact O-N 2.66Å; P238-H240 VanDerWaalsContact O-N 3.08Å
241V98.6Very high98.3Very high55 Ų5555.8 Ų55.833%0.33331%0.312SS..  trans-99122.1178.6-179.60000109.4R187 A237 P238 P239 V243R187-V241 VanDerWaalsContact CD-O 3.23Å; R187-V241 WeakPolarHBondContact CD-O 3.41Å; R187-V241 PolarHBondContact NH1-O 3.08Å; A237-V241 HydrophobicContact CB-CB 4.22Å; A237-V241 HydrophobicContact CB-CG1 4.21Å; P238-V241 HydrophobicContact CB-CG2 4.36Å; P238-V241 HydrophobicContact CG-CG2 4.46Å; P238-V241 PolarHBondContact O-N 3.25Å; P239-V241 VanDerWaalsContact C-N 3.26Å; P239-V241 PolarHBondContact O-N 3.08Å; V241-V243 HydrophobicContact CG1-CG2 4.36Å
242Q98.4Very high98.1Very high75 Ų7560.9 Ų60.935%0.3534%0.336SS..  trans-110.8105.2170.2178.6166.6-110.800109.6R187 A188 G244R187-Q242 HydrophobicContact CB-CG 4.48Å; A188-Q242 VanDerWaalsContact N-OE1 3.1Å; Q242-G244 PolarHBondContact O-N 2.86Å
243V98.8Very high97.7Very high27 Ų2760.8 Ų60.816%0.16433%0.333CS..  trans-74.3116.3169.1-178.20000107.6T189 F233 V234 V241 V246T189-V243 VanDerWaalsContact CB-O 3.32Å; T189-V243 WeakPolarHBondContact CB-O 3.16Å; T189-V243 VanDerWaalsContact CG2-O 3.29Å; T189-V243 WeakPolarHBondContact CG2-O 3.5Å; T189-V243 PolarHBondContact OG1-O 3.24Å; F233-V243 HydrophobicContact CE1-CG2 4.31Å; V234-V243 HydrophobicContact CB-CB 4.41Å; V234-V243 HydrophobicContact CG1-CB 3.91Å; V234-V243 HydrophobicContact CG1-CG1 3.83Å; V234-V243 HydrophobicContact CG1-CG2 4.19Å; V241-V243 HydrophobicContact CG1-CG2 4.36Å; V243-V246 HydrophobicContact CG1-CG2 3.7Å
244G98.6Very high96.8Very high39 Ų3961.2 Ų61.240%0.40235%0.346SS..  trans-74-53.4-178.900000112.3T189 C190 Q242T189-G244 WeakPolarHBondContact CA-O 3.42Å; C190-G244 PolarHBondContact N-O 3.49Å; C190-G244 PolarHBondContact SG-O 2.97Å; C190-G244 VanDerWaalsContact SG-O 3.36Å; Q242-G244 PolarHBondContact O-N 2.86Å
245D98.8Very high95.1Very high50 Ų5066.5 Ų66.527%0.26737%0.374SS..EExtended strand (participates in β ladder)trans-141.6146.3-177.8-170.39.7000110.5H150 C190 S192 Q247H150-D245 IonicContact CD2-OD2 3.71Å; H150-D245 IonicContact CE1-OD2 2.68Å; H150-D245 PolarHBondContact CE1-OD2 2.81Å; H150-D245 IonicContact NE2-OD1 3.39Å; H150-D245 IonicContact NE2-OD2 3.39Å; H150-D245 PolarHBondContact NE2-OD2 3.33Å; C190-D245 WeakPolarHBondContact O-CA 3.46Å; C190-D245 VanDerWaalsContact SG-CB 3.52Å; C190-D245 PolarHBondContact SG-OD1 3.04Å; C190-D245 VanDerWaalsContact SG-OD1 3.33Å; S192-D245 PolarHBondContact OG-OD1 3.33Å; D245-Q247 VanDerWaalsContact OD2-CG 3.25Å; D245-Q247 WeakPolarHBondContact OD2-CG 3.36Å; D245-Q247 PolarHBondContact OD2-NE2 2.96Å
246V98.8Very high94.9Very high32 Ų3269.9 Ų69.919%0.19439%0.393CS..EExtended strand (participates in β ladder)trans-122.299.9167-1780000108C190 I191 S192 A230 V234 V243C190-V246 PolarHBondContact O-N 2.96Å; C190-V246 VanDerWaalsContact O-N 3.11Å; I191-V246 HydrophobicContact CD1-CB 3.82Å; I191-V246 HydrophobicContact CD1-CG2 3.79Å; S192-V246 PolarHBondContact N-O 3.4Å; A230-V246 HydrophobicContact CB-CG1 4.35Å; V234-V246 HydrophobicContact CG1-CG2 3.78Å; V243-V246 HydrophobicContact CG1-CG2 3.7Å
247Q98.6Very high94.7Very high99 Ų9971.5 Ų71.546%0.46339%0.392SS..EExtended strand (participates in β ladder)trans-85.7121.1172.2-64.2-177.223.900109.5M147 H150 S192 D245M147-Q247 HydrophobicContact SD-CB 3.83Å; M147-Q247 HydrophobicContact SD-CG 4.13Å; H150-Q247 PolarHBondContact NE2-NE2 3.31Å; S192-Q247 WeakPolarHBondContact O-CA 3.49Å; D245-Q247 VanDerWaalsContact OD2-CG 3.25Å; D245-Q247 WeakPolarHBondContact OD2-CG 3.36Å; D245-Q247 PolarHBondContact OD2-NE2 2.96Å
248M98.2Very high94.5Very high34 Ų3474.8 Ų74.817%0.16741%0.409CS..EExtended strand (participates in β ladder)trans-136.3144.1-178.863.5-173.1-68.100110.7I191 S192 P193 G194 L222 D226 V227 A230I191-M248 HydrophobicContact CG2-SD 4.33Å; S192-M248 PolarHBondContact O-N 2.8Å; S192-M248 VanDerWaalsContact O-N 3.07Å; P193-M248 CarbonylContact C-O 3.57Å; P193-M248 WeakPolarHBondContact CA-O 3.46Å; P193-M248 HydrophobicContact CB-CG 4.09Å; G194-M248 PolarHBondContact N-O 2.86Å; L222-M248 HydrophobicContact CD1-CE 3.93Å; L222-M248 HydrophobicContact CD1-CG 4Å; L222-M248 HydrophobicContact CD2-CE 3.92Å; L222-M248 HydrophobicContact CG-CE 4.5Å; D226-M248 HydrophobicContact CB-CE 3.72Å; V227-M248 HydrophobicContact CG2-CE 4.5Å; V227-M248 HydrophobicContact CG2-SD 4.36Å; A230-M248 HydrophobicContact CB-SD 4Å
249R97.7Very high94.3Very high86 Ų8675.4 Ų75.433%0.32541%0.408SS..  trans-140.2155.6-178.7-68.2176.7-175.378.7-18.6109.8M147 Q253 L255M147-R249 HydrophobicContact CG-CG 3.84Å; M147-R249 HydrophobicContact SD-CG 4.23Å; M147-R249 VanDerWaalsContact SD-CZ 3.51Å; M147-R249 PolarHBondContact SD-NH1 3.32Å; R249-Q253 HydrophobicContact CB-CB 4.35Å; R249-L255 PolarHBondContact NE-OXT 3.46Å
250P97.6Very high94.1Very high6 Ų675.5 Ų75.54%0.03940%0.404CS..  trans-48.7141.4154.2-22.634.3000110.4I195 I219 K220 L222 E252 Q253I195-P250 HydrophobicContact CB-CG 4.32Å; I195-P250 WeakPolarHBondContact O-CG 3.36Å; I219-P250 HydrophobicContact CD1-CB 3.83Å; I219-P250 HydrophobicContact CD1-CG 3.92Å; K220-P250 WeakPolarHBondContact O-CB 3.47Å; L222-P250 HydrophobicContact CG-CG 4.1Å; P250-E252 PolarHBondContact O-N 2.7Å; P250-Q253 HydrophobicContact CB-CB 3.88Å; P250-Q253 HydrophobicContact CG-CB 4.01Å; P250-Q253 WeakPolarHBondContact O-CB 3.48Å; P250-Q253 PolarHBondContact O-N 3.32Å
251V96.9Very high93.9Very high152 Ų15269.5 Ų69.592%0.92138%0.38SS*.THydrogen-bonded Turntrans-59.6-32.8178.7175.70000111.6Q253V251-Q253 VanDerWaalsContact C-N 3.34Å
252E94.6Very high93.5Very high107 Ų10770.6 Ų70.650%0.538%0.383SS..THydrogen-bonded Turntrans-84-8.6-178.9-67164.2-164.800113.1I219 K220 P250 V254I219-E252 VanDerWaalsContact CA-OE2 3.26Å; I219-E252 WeakPolarHBondContact CA-OE2 3.4Å; I219-E252 HydrophobicContact CB-CB 3.89Å; I219-E252 WeakPolarHBondContact CB-OE2 3.26Å; I219-E252 HydrophobicContact CG2-CB 3.8Å; K220-E252 PolarHBondContact N-OE2 3.1Å; P250-E252 PolarHBondContact O-N 2.7Å; E252-V254 PolarHBondContact O-N 3.42Å; E252-V254 VanDerWaalsContact O-N 3.1Å
253Q89.8Confident93.2Very high29 Ų2970.2 Ų70.214%0.13639%0.386CS..  trans-77.6100.9179.8178.8168.611.600110.1G194 I219 R249 P250 V251 L255G194-Q253 VanDerWaalsContact CA-OE1 3.3Å; I219-Q253 HydrophobicContact CD1-CB 3.83Å; R249-Q253 HydrophobicContact CB-CB 4.35Å; P250-Q253 HydrophobicContact CB-CB 3.88Å; P250-Q253 HydrophobicContact CG-CB 4.01Å; P250-Q253 WeakPolarHBondContact O-CB 3.48Å; P250-Q253 PolarHBondContact O-N 3.32Å; V251-Q253 VanDerWaalsContact C-N 3.34Å; Q253-L255 WeakPolarHBondContact CG-O 3.2Å; Q253-L255 PolarHBondContact NE2-O 2.87Å
254V78.7Confident92.7Very high140 Ų14073.8 Ų73.885%0.84840%0.404SS*.  trans-64.5-46.1-176.2178.60000112.8E252E252-V254 PolarHBondContact O-N 3.42Å; E252-V254 VanDerWaalsContact O-N 3.1Å
255L64Low92.2Very high112 Ų11277 Ų7759%0.58640%0.404SS*.  trans-97.10171.7-69.2171.7000106R151 R249 Q253R151-L255 PolarHBondContact NE-OXT 3.04Å; R151-L255 VanDerWaalsContact NH1-CB 3.27Å; R151-L255 PolarHBondContact NH1-O 3.25Å; R151-L255 PolarHBondContact NH1-OXT 2.71Å; R151-L255 PolarHBondContact NH2-O 3.06Å; R151-L255 PolarHBondContact NH2-OXT 3.16Å; R249-L255 PolarHBondContact NE-OXT 3.46Å; Q253-L255 WeakPolarHBondContact CG-O 3.2Å; Q253-L255 PolarHBondContact NE2-O 2.87Å

Retrieved 255 of 255 residues in 876.8 ms (Link to these results)

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