A0A087XWW1_POEFO Loading...

Glutaredoxin-1

Has a glutathione-disulfide oxidoreductase activity in the presence of NADPH and glutathione reductase. Reduces low molecular weight disulfides and proteins.

AlphaFold DB (A0A3B3VHV0), UniProt , Accession A0A087XWW1, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 106 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M83.4Confident94.4Very high161 Ų16170.1 Ų70.179%0.79334%0.344SS*.  0154.30-68.9-176.7-89.700110.3Q3 Q4 F5M1-Q3 VanDerWaalsContact C-N 3.27Å; M1-Q3 PolarHBondContact O-N 3.21Å; M1-Q4 WeakPolarHBondContact O-CB 3.49Å; M1-Q4 PolarHBondContact O-N 3Å; M1-F5 PolarHBondContact O-N 2.9Å; M1-F5 VanDerWaalsContact O-N 3.13Å
2A91.1Very high94.5Very high7 Ų767.7 Ų67.76%0.05835%0.35CS..Hα-helixtrans-50.9-41.8-17600000114Q4 F5 V6 D53 L57A2-Q4 PolarHBondContact O-N 2.99Å; A2-F5 WeakPolarHBondContact O-CB 2.9Å; A2-F5 PolarHBondContact O-N 2.94Å; A2-V6 PolarHBondContact O-N 3.12Å; A2-D53 WeakPolarHBondContact CA-OD2 3.45Å; A2-D53 WeakPolarHBondContact CB-OD2 3.4Å; A2-D53 PolarHBondContact N-OD2 3.42Å; A2-L57 HydrophobicContact CB-CB 4.04Å; A2-L57 HydrophobicContact CB-CD1 4.2Å
3Q93.9Very high94.6Very high88 Ų8867.9 Ų67.941%0.41135%0.353SS..Hα-helixtrans-60.8-46.9177.7-51.2-173.9-2700112.6M1 F5 V6 K7 Y60M1-Q3 VanDerWaalsContact C-N 3.27Å; M1-Q3 PolarHBondContact O-N 3.21Å; Q3-F5 VanDerWaalsContact C-N 3.27Å; Q3-F5 PolarHBondContact O-N 3.08Å; Q3-V6 PolarHBondContact O-N 3.3Å; Q3-K7 WeakPolarHBondContact O-CB 3.43Å; Q3-K7 WeakPolarHBondContact O-CG 3.44Å; Q3-K7 PolarHBondContact O-N 3.49Å; Q3-Y60 HydrophobicContact CB-CD2 3.98Å; Q3-Y60 HydrophobicContact CB-CE2 3.89Å; Q3-Y60 HydrophobicContact CB-CG 4.37Å; Q3-Y60 HydrophobicContact CG-CD2 3.45Å; Q3-Y60 VanDerWaalsContact CG-CD2 3.45Å; Q3-Y60 HydrophobicContact CG-CE2 3.83Å; Q3-Y60 HydrophobicContact CG-CG 3.93Å
4Q95.8Very high94.8Very high119 Ų11966.1 Ų66.156%0.55634%0.34SS*.Hα-helixtrans-62.9-37.9178.2-68.2166-21.600110.9M1 A2 A8M1-Q4 WeakPolarHBondContact O-CB 3.49Å; M1-Q4 PolarHBondContact O-N 3Å; A2-Q4 PolarHBondContact O-N 2.99Å; Q4-A8 WeakPolarHBondContact O-CB 3.4Å; Q4-A8 PolarHBondContact O-N 3.19Å
5F96Very high95Very high46 Ų4661.7 Ų61.720%0.20232%0.318CS..Hα-helixtrans-60.5-51.5175.4165.9-102.8000111.3M1 A2 Q3 K7 A8 Q9 F18 I46 I48 R51 L57M1-F5 PolarHBondContact O-N 2.9Å; M1-F5 VanDerWaalsContact O-N 3.13Å; A2-F5 WeakPolarHBondContact O-CB 2.9Å; A2-F5 PolarHBondContact O-N 2.94Å; Q3-F5 VanDerWaalsContact C-N 3.27Å; Q3-F5 PolarHBondContact O-N 3.08Å; F5-K7 PolarHBondContact O-N 3.3Å; F5-A8 PolarHBondContact O-N 3.4Å; F5-Q9 HydrophobicContact CE2-CG 4.28Å; F5-Q9 HydrophobicContact CZ-CG 4.39Å; F5-Q9 WeakPolarHBondContact O-CG 3.25Å; F5-Q9 PolarHBondContact O-N 3.28Å; F5-F18 HydrophobicContact CE1-CD1 4.4Å; F5-F18 AromaticContact CE1-CE1 3.95Å; F5-F18 HydrophobicContact CE1-CE1 3.95Å; F5-F18 HydrophobicContact CZ-CE1 4.44Å; F5-I46 HydrophobicContact CE1-CG2 4.41Å; F5-I46 HydrophobicContact CZ-CG2 3.67Å; F5-I48 HydrophobicContact CE1-CG2 4.17Å; F5-R51 VanDerWaalsContact CD1-CZ 3.48Å; F5-R51 VanDerWaalsContact CD1-NH1 3.27Å; F5-L57 HydrophobicContact CD1-CD1 4Å; F5-L57 HydrophobicContact CE1-CD1 4.41Å
6V96.3Very high95.2Very high0 Ų057.8 Ų57.80%030%0.298CS..Hα-helixtrans-60.2-49.5179.5175.10000111A2 Q3 A8 Q9 I10 F18 L57 Y60 F61A2-V6 PolarHBondContact O-N 3.12Å; Q3-V6 PolarHBondContact O-N 3.3Å; V6-A8 VanDerWaalsContact C-N 3.25Å; V6-A8 PolarHBondContact O-N 3.41Å; V6-Q9 PolarHBondContact O-N 3.32Å; V6-Q9 VanDerWaalsContact O-N 3.16Å; V6-I10 HydrophobicContact CG1-CD1 3.71Å; V6-I10 WeakPolarHBondContact O-CG1 3.37Å; V6-I10 PolarHBondContact O-N 3.01Å; V6-F18 HydrophobicContact CB-CZ 4.17Å; V6-F18 HydrophobicContact CG1-CE2 3.87Å; V6-F18 HydrophobicContact CG1-CZ 3.73Å; V6-F18 HydrophobicContact CG2-CE1 4.37Å; V6-F18 HydrophobicContact CG2-CZ 4.25Å; V6-L57 HydrophobicContact CG2-CD1 3.22Å; V6-Y60 HydrophobicContact CB-CD1 4.01Å; V6-Y60 HydrophobicContact CB-CE1 3.66Å; V6-Y60 HydrophobicContact CG1-CD1 4.18Å; V6-Y60 HydrophobicContact CG1-CE1 3.62Å; V6-Y60 HydrophobicContact CG2-CD1 3.94Å; V6-Y60 HydrophobicContact CG2-CE1 4.13Å; V6-F61 HydrophobicContact CG1-CE1 3.91Å; V6-F61 HydrophobicContact CG2-CE1 3.75Å; V6-F61 HydrophobicContact CG2-CZ 4Å
7K95.9Very high95.4Very high127 Ų12754.4 Ų54.455%0.55228%0.28SS*.Hα-helixtrans-60.4-33.6179-70.5-178.6-179.9-175.50112.8Q3 F5 Q9 Y60Q3-K7 WeakPolarHBondContact O-CB 3.43Å; Q3-K7 WeakPolarHBondContact O-CG 3.44Å; Q3-K7 PolarHBondContact O-N 3.49Å; F5-K7 PolarHBondContact O-N 3.3Å; K7-Q9 VanDerWaalsContact C-N 3.32Å; K7-Q9 PolarHBondContact O-N 3.39Å; K7-Y60 WeakPolarHBondContact CE-OH 3.44Å
8A96.8Very high95.6Very high52 Ų5251.4 Ų51.443%0.4327%0.265SS..Hα-helixtrans-68.4-30.6179.200000113.2Q4 F5 V6 K11Q4-A8 WeakPolarHBondContact O-CB 3.4Å; Q4-A8 PolarHBondContact O-N 3.19Å; F5-A8 PolarHBondContact O-N 3.4Å; V6-A8 VanDerWaalsContact C-N 3.25Å; V6-A8 PolarHBondContact O-N 3.41Å; A8-K11 WeakPolarHBondContact O-CE 3.44Å; A8-K11 PolarHBondContact O-NZ 3.02Å
9Q96.6Very high95.7Very high50 Ų5049.3 Ų49.323%0.23425%0.254CS..Hα-helixtrans-78.9-34.3178.4-53.3-47.8-64.500112.1F5 V6 K7 K11 V16 F18 I46F5-Q9 HydrophobicContact CE2-CG 4.28Å; F5-Q9 HydrophobicContact CZ-CG 4.39Å; F5-Q9 WeakPolarHBondContact O-CG 3.25Å; F5-Q9 PolarHBondContact O-N 3.28Å; V6-Q9 PolarHBondContact O-N 3.32Å; V6-Q9 VanDerWaalsContact O-N 3.16Å; K7-Q9 VanDerWaalsContact C-N 3.32Å; K7-Q9 PolarHBondContact O-N 3.39Å; Q9-K11 PolarHBondContact O-N 2.93Å; Q9-V16 HydrophobicContact CB-CG1 4.1Å; Q9-V16 WeakPolarHBondContact O-CG2 3.3Å; Q9-F18 HydrophobicContact CB-CE1 4.25Å; Q9-F18 HydrophobicContact CB-CZ 3.91Å; Q9-F18 HydrophobicContact CG-CE1 4.01Å; Q9-F18 HydrophobicContact CG-CZ 4.14Å; Q9-I46 HydrophobicContact CB-CG1 4.43Å; Q9-I46 HydrophobicContact CG-CD1 4.49Å; Q9-I46 HydrophobicContact CG-CG1 4.25Å
10I96.6Very high95.8Very high25 Ų2549.3 Ų49.313%0.12825%0.252CS..  trans-69.9129-177.5-63.4166.1000110V6 F18 F74 G76 E77V6-I10 HydrophobicContact CG1-CD1 3.71Å; V6-I10 WeakPolarHBondContact O-CG1 3.37Å; V6-I10 PolarHBondContact O-N 3.01Å; I10-F18 HydrophobicContact CG1-CE2 4.45Å; I10-F74 HydrophobicContact CD1-CD1 3.6Å; I10-F74 HydrophobicContact CD1-CD2 4.21Å; I10-F74 HydrophobicContact CD1-CE1 3.52Å; I10-F74 HydrophobicContact CD1-CE2 4.15Å; I10-F74 HydrophobicContact CD1-CG 3.96Å; I10-F74 HydrophobicContact CD1-CZ 3.82Å; I10-F74 HydrophobicContact CG1-CB 4.43Å; I10-F74 HydrophobicContact CG1-CD1 4.11Å; I10-F74 HydrophobicContact CG1-CD2 4.36Å; I10-F74 HydrophobicContact CG1-CE1 4.47Å; I10-F74 HydrophobicContact CG1-CG 4.05Å; I10-G76 WeakPolarHBondContact CG2-O 3.43Å; I10-E77 HydrophobicContact CG2-CB 4.35Å; I10-E77 HydrophobicContact CG2-CG 4.32Å
11K95.6Very high95.5Very high96 Ų9651 Ų5142%0.41727%0.266SS..  trans-137.5141.5178.2-58.9-64.6170.6-163.10109.7A8 Q9 D13 K14 G76A8-K11 WeakPolarHBondContact O-CE 3.44Å; A8-K11 PolarHBondContact O-NZ 3.02Å; Q9-K11 PolarHBondContact O-N 2.93Å; K11-D13 WeakPolarHBondContact CB-OD1 3.31Å; K11-D13 PolarHBondContact O-N 2.92Å; K11-K14 HydrophobicContact CB-CB 4.21Å; K11-K14 HydrophobicContact CB-CD 4.01Å; K11-K14 HydrophobicContact CB-CG 3.91Å; K11-K14 HydrophobicContact CG-CD 4.13Å; K11-K14 PolarHBondContact O-N 3.13Å; K11-G76 CarbonylContact O-C 3.58Å; K11-G76 WeakPolarHBondContact O-CA 3.46Å
12G95.8Very high95.9Very high41 Ų4148.8 Ų48.842%0.42327%0.267SS..THydrogen-bonded Turntrans-62.7-22.7-174.600000115.1G76G12-G76 WeakPolarHBondContact O-CA 3.34Å
13D95.9Very high96Very high71 Ų7149.3 Ų49.338%0.3827%0.27SS..THydrogen-bonded Turntrans-100.42.9-178.863.5-34.3000113.6K11 H42K11-D13 WeakPolarHBondContact CB-OD1 3.31Å; K11-D13 PolarHBondContact O-N 2.92Å; D13-H42 PolarHBondContact O-ND1 3.32Å; D13-H42 IonicContact OD2-CE1 2.68Å
14K96.9Very high96.2Very high42 Ų4249.6 Ų49.618%0.18328%0.279CS..  trans-125.2159.6-172.1-53.5-170.9178.4-152.20113.8K11 G41 H42 E44 G76K11-K14 HydrophobicContact CB-CB 4.21Å; K11-K14 HydrophobicContact CB-CD 4.01Å; K11-K14 HydrophobicContact CB-CG 3.91Å; K11-K14 HydrophobicContact CG-CD 4.13Å; K11-K14 PolarHBondContact O-N 3.13Å; K14-G41 VanDerWaalsContact CD-O 3.24Å; K14-G41 WeakPolarHBondContact CD-O 3.48Å; K14-G41 WeakPolarHBondContact CE-O 3.46Å; K14-G41 PolarHBondContact NZ-O 2.95Å; K14-H42 CarbonylContact C-O 3.43Å; K14-H42 WeakPolarHBondContact CA-O 3.32Å; K14-E44 WeakPolarHBondContact CD-OE1 3.39Å; K14-E44 IonicContact NZ-OE1 3.99Å; K14-E44 PolarHBondContact NZ-OE1 3.06Å; K14-G76 WeakPolarHBondContact O-CA 3.46Å; K14-G76 PolarHBondContact O-N 3.43Å
15V98.5Very high96.3Very high0 Ų049.8 Ų49.80%028%0.276CS..EExtended strand (participates in β ladder)trans-97.5127.2162.9-179.90000109.1V17 F33 F38 H42 L43 E44 V73 F74 I75 L99 I102V15-V17 HydrophobicContact CG1-CG2 4.26Å; V15-F33 HydrophobicContact CG1-CE1 3.93Å; V15-F33 HydrophobicContact CG1-CE2 4.01Å; V15-F33 HydrophobicContact CG1-CZ 3.64Å; V15-F38 HydrophobicContact CB-CE1 4.2Å; V15-F38 HydrophobicContact CG2-CE1 3.66Å; V15-F38 HydrophobicContact CG2-CZ 4.17Å; V15-H42 PolarHBondContact N-O 3.37Å; V15-L43 HydrophobicContact CB-CD1 3.77Å; V15-L43 HydrophobicContact CG1-CD1 3.63Å; V15-L43 WeakPolarHBondContact O-CA 3.23Å; V15-E44 PolarHBondContact O-N 2.89Å; V15-V73 HydrophobicContact CG1-CG1 4.37Å; V15-F74 CarbonylContact C-O 3.13Å; V15-F74 VanDerWaalsContact CA-O 3.26Å; V15-F74 WeakPolarHBondContact CA-O 3.41Å; V15-I75 HydrophobicContact CG1-CG1 4.46Å; V15-I75 HydrophobicContact CG2-CG1 4.2Å; V15-I75 HydrophobicContact CG2-CG2 4.34Å; V15-L99 HydrophobicContact CG2-CD2 3.36Å; V15-I102 HydrophobicContact CG2-CD1 4.17Å
16V98.6Very high96.4Very high0 Ų047.7 Ų47.70%027%0.267CS..EExtended strand (participates in β ladder)trans-119.9125.6177.7-1780000109.6Q9 F18 E44 I46 V73 F74Q9-V16 HydrophobicContact CB-CG1 4.1Å; Q9-V16 WeakPolarHBondContact O-CG2 3.3Å; V16-F18 HydrophobicContact CG1-CD2 4.26Å; V16-F18 HydrophobicContact CG1-CE2 3.8Å; V16-F18 HydrophobicContact CG1-CZ 3.96Å; V16-E44 CarbonylContact C-O 3.57Å; V16-E44 WeakPolarHBondContact CA-O 3.3Å; V16-I46 HydrophobicContact CG1-CG1 3.93Å; V16-V73 WeakPolarHBondContact O-CA 3.22Å; V16-F74 HydrophobicContact CB-CB 4.39Å; V16-F74 PolarHBondContact N-O 2.83Å; V16-F74 PolarHBondContact O-N 3.36Å
17V98.4Very high96.4Very high0 Ų050.7 Ų50.70%029%0.285CS..EExtended strand (participates in β ladder)trans-116.8104.4179.5-176.50000109V15 L19 F33 L43 E44 C45 I46 P71 V73V15-V17 HydrophobicContact CG1-CG2 4.26Å; V17-L19 HydrophobicContact CG1-CB 4.35Å; V17-L19 HydrophobicContact CG1-CD2 4.25Å; V17-L19 PolarHBondContact O-N 3.34Å; V17-F33 HydrophobicContact CG2-CD2 4.07Å; V17-F33 HydrophobicContact CG2-CE2 3.67Å; V17-L43 HydrophobicContact CG2-CD1 4.33Å; V17-E44 PolarHBondContact N-O 3.37Å; V17-C45 CarbonylContact O-C 3.6Å; V17-C45 WeakPolarHBondContact O-CA 3.39Å; V17-I46 PolarHBondContact O-N 2.91Å; V17-P71 HydrophobicContact CG1-CB 4.15Å; V17-V73 HydrophobicContact CG1-CG2 4.19Å; V17-V73 HydrophobicContact CG2-CG1 4.3Å; V17-V73 HydrophobicContact CG2-CG2 4.33Å
18F98.4Very high96.5Very high0 Ų047 Ų470%027%0.27CS..EExtended strand (participates in β ladder)trans-78.3121.2169.1-63.8-82.3000109.3F5 V6 Q9 I10 V16 I46 I48 F61 P71 R72 F74F5-F18 HydrophobicContact CE1-CD1 4.4Å; F5-F18 AromaticContact CE1-CE1 3.95Å; F5-F18 HydrophobicContact CE1-CE1 3.95Å; F5-F18 HydrophobicContact CZ-CE1 4.44Å; V6-F18 HydrophobicContact CB-CZ 4.17Å; V6-F18 HydrophobicContact CG1-CE2 3.87Å; V6-F18 HydrophobicContact CG1-CZ 3.73Å; V6-F18 HydrophobicContact CG2-CE1 4.37Å; V6-F18 HydrophobicContact CG2-CZ 4.25Å; Q9-F18 HydrophobicContact CB-CE1 4.25Å; Q9-F18 HydrophobicContact CB-CZ 3.91Å; Q9-F18 HydrophobicContact CG-CE1 4.01Å; Q9-F18 HydrophobicContact CG-CZ 4.14Å; I10-F18 HydrophobicContact CG1-CE2 4.45Å; V16-F18 HydrophobicContact CG1-CD2 4.26Å; V16-F18 HydrophobicContact CG1-CE2 3.8Å; V16-F18 HydrophobicContact CG1-CZ 3.96Å; F18-I46 WeakPolarHBondContact CA-O 3.31Å; F18-I46 HydrophobicContact CD1-CB 3.88Å; F18-I46 HydrophobicContact CD1-CG1 4.5Å; F18-I46 HydrophobicContact CD1-CG2 3.96Å; F18-I46 HydrophobicContact CE1-CB 4.16Å; F18-I46 HydrophobicContact CE1-CG1 4.39Å; F18-I46 HydrophobicContact CE1-CG2 4.06Å; F18-I48 HydrophobicContact CB-CG2 4.41Å; F18-I48 HydrophobicContact CD1-CG2 3.84Å; F18-F61 HydrophobicContact CB-CE2 4.4Å; F18-F61 HydrophobicContact CB-CZ 3.83Å; F18-F61 HydrophobicContact CD1-CZ 4.03Å; F18-F61 AromaticContact CD2-CE1 3.91Å; F18-F61 HydrophobicContact CD2-CE1 3.91Å; F18-F61 AromaticContact CD2-CZ 3.82Å; F18-F61 HydrophobicContact CD2-CZ 3.82Å; F18-F61 HydrophobicContact CE2-CE1 4.21Å; F18-F61 HydrophobicContact CE2-CZ 4.39Å; F18-F61 HydrophobicContact CG-CE1 4.19Å; F18-F61 AromaticContact CG-CZ 3.61Å; F18-F61 HydrophobicContact CG-CZ 3.61Å; F18-P71 WeakPolarHBondContact O-CA 3.42Å; F18-R72 HydrophobicContact CB-CB 4.36Å; F18-R72 HydrophobicContact CD2-CB 4.37Å; F18-R72 PolarHBondContact N-O 3.01Å; F18-R72 PolarHBondContact O-N 3.29Å; F18-R72 VanDerWaalsContact O-N 3.12Å; F18-F74 HydrophobicContact CD2-CD2 4.02Å; F18-F74 AromaticContact CD2-CE2 3.9Å; F18-F74 HydrophobicContact CD2-CE2 3.9Å; F18-F74 AromaticContact CE2-CD2 3.85Å; F18-F74 HydrophobicContact CE2-CD2 3.85Å; F18-F74 AromaticContact CE2-CE2 3.77Å; F18-F74 HydrophobicContact CE2-CE2 3.77Å
19L97.9Very high96.6Very high12 Ų1244.5 Ų44.56%0.06325%0.25CC..EExtended strand (participates in β ladder)trans-137.7165.6-170.863.678.3000114.3V17 C26 Q30 C45 I46 N47 I48V17-L19 HydrophobicContact CG1-CB 4.35Å; V17-L19 HydrophobicContact CG1-CD2 4.25Å; V17-L19 PolarHBondContact O-N 3.34Å; L19-C26 HydrophobicContact CB-CB 3.77Å; L19-C26 WeakPolarHBondContact CB-SG 3.36Å; L19-Q30 VanDerWaalsContact CD2-NE2 3.33Å; L19-C45 HydrophobicContact CD2-CB 3.71Å; L19-I46 PolarHBondContact N-O 3.26Å; L19-N47 HydrophobicContact CD1-CB 4.17Å; L19-N47 WeakPolarHBondContact O-CA 3.33Å; L19-N47 PolarHBondContact O-OD1 3.4Å; L19-I48 WeakPolarHBondContact O-CG1 3.46Å; L19-I48 PolarHBondContact O-N 3.44Å
20K96.9Very high96.6Very high49 Ų4945.6 Ų45.621%0.21326%0.255CS..  trans-123.4132.6164.1-65.5177.4-175.7-1790107.8S22 C23 I48 M54 V70K20-S22 VanDerWaalsContact C-N 3.25Å; K20-S22 PolarHBondContact O-N 3.48Å; K20-S22 VanDerWaalsContact O-N 3.14Å; K20-C23 HydrophobicContact CB-CB 4.43Å; K20-C23 VanDerWaalsContact O-CB 3.27Å; K20-C23 WeakPolarHBondContact O-CB 3.04Å; K20-C23 PolarHBondContact O-N 3.34Å; K20-I48 HydrophobicContact CG-CG1 4.11Å; K20-M54 PolarHBondContact NZ-SD 3.16Å; K20-V70 HydrophobicContact CB-CG2 4.04Å; K20-V70 HydrophobicContact CD-CG2 3.85Å; K20-V70 HydrophobicContact CG-CG1 4.31Å; K20-V70 HydrophobicContact CG-CG2 3.83Å
21P90.6Very high96.6Very high85 Ų8548.9 Ų48.955%0.55227%0.273SS*.THydrogen-bonded Turntrans-56.8-32.4-172.4-29.534.9000115.4C23 N47P21-C23 VanDerWaalsContact C-N 3.29Å; P21-C23 PolarHBondContact O-N 2.91Å; P21-N47 WeakPolarHBondContact CD-OD1 3.2Å; P21-N47 WeakPolarHBondContact CG-ND2 3.25Å
22S90.3Very high96.8Very high114 Ų11444.5 Ų44.580%0.79725%0.254SS*.THydrogen-bonded Turntrans-83.22.5-179.955.70000114.6K20 P24K20-S22 VanDerWaalsContact C-N 3.25Å; K20-S22 PolarHBondContact O-N 3.48Å; K20-S22 VanDerWaalsContact O-N 3.14Å; S22-P24 WeakPolarHBondContact O-CD 3.4Å
23C95Very high96.9Very high19 Ų1942.6 Ų42.613%0.12823%0.234CC..  trans-90118-174.41780000111.6K20 P21 Y25 C26 V27 V70K20-C23 HydrophobicContact CB-CB 4.43Å; K20-C23 VanDerWaalsContact O-CB 3.27Å; K20-C23 WeakPolarHBondContact O-CB 3.04Å; K20-C23 PolarHBondContact O-N 3.34Å; P21-C23 VanDerWaalsContact C-N 3.29Å; P21-C23 PolarHBondContact O-N 2.91Å; C23-Y25 VanDerWaalsContact C-N 3.28Å; C23-Y25 PolarHBondContact O-N 3.47Å; C23-C26 HydrophobicContact CB-CB 3.98Å; C23-C26 WeakPolarHBondContact CB-SG 3.48Å; C23-C26 WeakPolarHBondContact O-CB 3.4Å; C23-C26 PolarHBondContact O-N 3Å; C23-V27 PolarHBondContact O-N 2.96Å; C23-V70 HydrophobicContact CB-CG2 4.22Å
24P97.2Very high96.9Very high94 Ų9443.6 Ų43.661%0.6125%0.247SC*.Hα-helixtrans-63.8-31.8-179.225-34.1000113.1S22 C26 V27 M28S22-P24 WeakPolarHBondContact O-CD 3.4Å; P24-C26 VanDerWaalsContact C-N 3.29Å; P24-C26 PolarHBondContact O-N 2.71Å; P24-V27 PolarHBondContact O-N 3.22Å; P24-M28 PolarHBondContact O-N 3.45Å
25Y98Very high97Very high122 Ų12248 Ų4848%0.47827%0.266SS..Hα-helixtrans-71.1-24.6175.5-65.2-80.1000113.1C23 M28 A29 P71 G83 S84C23-Y25 VanDerWaalsContact C-N 3.28Å; C23-Y25 PolarHBondContact O-N 3.47Å; Y25-M28 HydrophobicContact CD1-CE 4.23Å; Y25-M28 HydrophobicContact CD1-SD 4.39Å; Y25-M28 HydrophobicContact CE1-CE 4.45Å; Y25-A29 PolarHBondContact O-N 2.99Å; Y25-P71 WeakPolarHBondContact O-CG 3.45Å; Y25-G83 WeakPolarHBondContact O-CA 3.44Å; Y25-S84 WeakPolarHBondContact CE1-OG 3.48Å
26C97.7Very high96.9Very high2 Ų249.9 Ų49.91%0.01427%0.273CS..Hα-helixtrans-69.9-44.2172.9-65.20000110.3L19 C23 P24 M28 A29 Q30 P71L19-C26 HydrophobicContact CB-CB 3.77Å; L19-C26 WeakPolarHBondContact CB-SG 3.36Å; C23-C26 HydrophobicContact CB-CB 3.98Å; C23-C26 WeakPolarHBondContact CB-SG 3.48Å; C23-C26 WeakPolarHBondContact O-CB 3.4Å; C23-C26 PolarHBondContact O-N 3Å; P24-C26 VanDerWaalsContact C-N 3.29Å; P24-C26 PolarHBondContact O-N 2.71Å; C26-M28 VanDerWaalsContact C-N 3.31Å; C26-M28 PolarHBondContact O-N 2.59Å; C26-A29 PolarHBondContact O-N 3.31Å; C26-Q30 WeakPolarHBondContact O-CG 3.26Å; C26-Q30 PolarHBondContact O-N 3.28Å; C26-P71 HydrophobicContact CB-CB 4.49Å
27V97.1Very high96.9Very high63 Ų6356.7 Ų56.738%0.38231%0.305SS..Hα-helixtrans-58.5-45.8173.8-179.80000110.3C23 P24 A29 Q30 D31C23-V27 PolarHBondContact O-N 2.96Å; P24-V27 PolarHBondContact O-N 3.22Å; V27-A29 VanDerWaalsContact C-N 3.32Å; V27-A29 PolarHBondContact O-N 3.49Å; V27-Q30 WeakPolarHBondContact O-CB 3.48Å; V27-Q30 PolarHBondContact O-N 3.38Å; V27-Q30 VanDerWaalsContact O-N 3.08Å; V27-D31 PolarHBondContact O-N 3.45Å
28M97.8Very high96.9Very high49 Ų4958 Ų5824%0.24131%0.311CS..Hα-helixtrans-54.6-44.4175.7-178.1-175-64.400113.2P24 Y25 C26 V32 Q87P24-M28 PolarHBondContact O-N 3.45Å; Y25-M28 HydrophobicContact CD1-CE 4.23Å; Y25-M28 HydrophobicContact CD1-SD 4.39Å; Y25-M28 HydrophobicContact CE1-CE 4.45Å; C26-M28 VanDerWaalsContact C-N 3.31Å; C26-M28 PolarHBondContact O-N 2.59Å; M28-V32 WeakPolarHBondContact O-CG2 3.42Å; M28-V32 PolarHBondContact O-N 2.95Å; M28-V32 VanDerWaalsContact O-N 3.15Å; M28-Q87 HydrophobicContact CG-CB 4.4Å; M28-Q87 HydrophobicContact SD-CB 4.13Å
29A98Very high96.8Very high0 Ų061.7 Ų61.70%033%0.327CS..Hα-helixtrans-65.2-42.917700000111.5Y25 C26 V27 V32 F33 P71 V73Y25-A29 PolarHBondContact O-N 2.99Å; C26-A29 PolarHBondContact O-N 3.31Å; V27-A29 VanDerWaalsContact C-N 3.32Å; V27-A29 PolarHBondContact O-N 3.49Å; A29-V32 PolarHBondContact O-N 3.31Å; A29-F33 HydrophobicContact CB-CE2 4.39Å; A29-F33 WeakPolarHBondContact O-CD2 3.35Å; A29-F33 PolarHBondContact O-N 3.34Å; A29-P71 HydrophobicContact CB-CG 4.34Å; A29-V73 HydrophobicContact CB-CG2 4.43Å
30Q97.2Very high96.8Very high73 Ų7366.8 Ų66.834%0.34136%0.361SS..Hα-helixtrans-63.4-40.8178.1-69.1176.2-52.300112.1L19 C26 V27 V32 F33 S34L19-Q30 VanDerWaalsContact CD2-NE2 3.33Å; C26-Q30 WeakPolarHBondContact O-CG 3.26Å; C26-Q30 PolarHBondContact O-N 3.28Å; V27-Q30 WeakPolarHBondContact O-CB 3.48Å; V27-Q30 PolarHBondContact O-N 3.38Å; V27-Q30 VanDerWaalsContact O-N 3.08Å; Q30-V32 VanDerWaalsContact C-N 3.29Å; Q30-V32 PolarHBondContact O-N 3.47Å; Q30-F33 PolarHBondContact O-N 3.41Å; Q30-S34 WeakPolarHBondContact O-CB 3.39Å; Q30-S34 PolarHBondContact O-N 2.74Å
31D97.7Very high96.7Very high94 Ų9466.5 Ų66.550%0.50337%0.371SS..Hα-helixtrans-65.4-31.2176.2-71.3-16.8000112.6V27 S34V27-D31 PolarHBondContact O-N 3.45Å; D31-S34 PolarHBondContact O-OG 3.49Å
32V98.4Very high97.1Very high4 Ų464 Ų642%0.02435%0.352CS..Hα-helixtrans-69.5-48.3171.6169.30000110M28 A29 Q30 S34 K35 Y36 V86 Q87 D90 L95M28-V32 WeakPolarHBondContact O-CG2 3.42Å; M28-V32 PolarHBondContact O-N 2.95Å; M28-V32 VanDerWaalsContact O-N 3.15Å; A29-V32 PolarHBondContact O-N 3.31Å; Q30-V32 VanDerWaalsContact C-N 3.29Å; Q30-V32 PolarHBondContact O-N 3.47Å; V32-S34 VanDerWaalsContact C-N 3.29Å; V32-S34 PolarHBondContact O-N 2.89Å; V32-K35 WeakPolarHBondContact O-CB 3.41Å; V32-K35 WeakPolarHBondContact O-CG 3.37Å; V32-K35 PolarHBondContact O-N 2.99Å; V32-Y36 HydrophobicContact CG1-CE2 4.43Å; V32-Y36 WeakPolarHBondContact O-CD2 3.38Å; V32-V86 HydrophobicContact CB-CG1 3.88Å; V32-V86 HydrophobicContact CG1-CG1 3.64Å; V32-V86 HydrophobicContact CG2-CG1 4.36Å; V32-Q87 HydrophobicContact CG2-CB 4.21Å; V32-Q87 HydrophobicContact CG2-CG 4.38Å; V32-D90 HydrophobicContact CG1-CB 3.6Å; V32-L95 HydrophobicContact CG1-CD2 3.44Å; V32-L95 VanDerWaalsContact CG1-CD2 3.44Å
33F98.1Very high97.5Very high1 Ų161.3 Ų61.30%0.00433%0.329CS..Hα-helixtrans-66.5-28.8-178.9-68.9-52.3000113.5V15 V17 A29 Q30 K35 Y36 F38 L43 V73 V86 L95 L99V15-F33 HydrophobicContact CG1-CE1 3.93Å; V15-F33 HydrophobicContact CG1-CE2 4.01Å; V15-F33 HydrophobicContact CG1-CZ 3.64Å; V17-F33 HydrophobicContact CG2-CD2 4.07Å; V17-F33 HydrophobicContact CG2-CE2 3.67Å; A29-F33 HydrophobicContact CB-CE2 4.39Å; A29-F33 WeakPolarHBondContact O-CD2 3.35Å; A29-F33 PolarHBondContact O-N 3.34Å; Q30-F33 PolarHBondContact O-N 3.41Å; F33-K35 PolarHBondContact O-N 2.8Å; F33-K35 VanDerWaalsContact O-N 3.15Å; F33-Y36 PolarHBondContact O-N 3.48Å; F33-F38 HydrophobicContact CB-CE2 3.99Å; F33-F38 HydrophobicContact CB-CZ 4.41Å; F33-F38 HydrophobicContact CD1-CE2 4.12Å; F33-F38 AromaticContact CD1-CZ 3.75Å; F33-F38 HydrophobicContact CD1-CZ 3.75Å; F33-F38 HydrophobicContact CE1-CZ 4.44Å; F33-F38 HydrophobicContact CG-CE2 4.43Å; F33-F38 HydrophobicContact CG-CZ 4.37Å; F33-F38 WeakPolarHBondContact O-CE2 3.3Å; F33-L43 HydrophobicContact CB-CD1 4.49Å; F33-L43 HydrophobicContact CB-CD2 3.97Å; F33-L43 HydrophobicContact CD2-CD1 4.25Å; F33-L43 HydrophobicContact CG-CD1 4.28Å; F33-V73 HydrophobicContact CE2-CG1 3.91Å; F33-V73 HydrophobicContact CZ-CG1 3.69Å; F33-V86 HydrophobicContact CE1-CG1 4.32Å; F33-V86 HydrophobicContact CE2-CG1 4.12Å; F33-V86 HydrophobicContact CE2-CG2 4.48Å; F33-V86 HydrophobicContact CZ-CG1 3.88Å; F33-V86 HydrophobicContact CZ-CG2 4.18Å; F33-L95 HydrophobicContact CE1-CD1 4.19Å; F33-L95 HydrophobicContact CE1-CD2 4.33Å; F33-L99 HydrophobicContact CE1-CD2 4.47Å
34S97.3Very high97.6Very high92 Ų9263 Ų6364%0.64334%0.335SS*.THydrogen-bonded Turntrans-64.2-16.8177.371.90000113.8Q30 D31 V32 Y36Q30-S34 WeakPolarHBondContact O-CB 3.39Å; Q30-S34 PolarHBondContact O-N 2.74Å; D31-S34 PolarHBondContact O-OG 3.49Å; V32-S34 VanDerWaalsContact C-N 3.29Å; V32-S34 PolarHBondContact O-N 2.89Å; S34-Y36 PolarHBondContact O-N 3.06Å
35K97.6Very high97.6Very high134 Ų13461.3 Ų61.358%0.58332%0.324SS*.THydrogen-bonded Turntrans-72.6-16.1173.6-55.3175.2-169.2175.60113.3V32 F33 D90V32-K35 WeakPolarHBondContact O-CB 3.41Å; V32-K35 WeakPolarHBondContact O-CG 3.37Å; V32-K35 PolarHBondContact O-N 2.99Å; F33-K35 PolarHBondContact O-N 2.8Å; F33-K35 VanDerWaalsContact O-N 3.15Å; K35-D90 IonicContact NZ-OD2 2.98Å; K35-D90 PolarHBondContact NZ-OD2 2.98Å
36Y97.8Very high97.6Very high40 Ų4056.8 Ų56.816%0.15731%0.308CS..SBendtrans-109.1144.5-174-63-92.5000111.2V32 F33 S34 F38 D90 L95 K96 L99 L105V32-Y36 HydrophobicContact CG1-CE2 4.43Å; V32-Y36 WeakPolarHBondContact O-CD2 3.38Å; F33-Y36 PolarHBondContact O-N 3.48Å; S34-Y36 PolarHBondContact O-N 3.06Å; Y36-F38 PolarHBondContact O-N 2.88Å; Y36-D90 WeakPolarHBondContact CE2-OD1 3.43Å; Y36-D90 PolarHBondContact OH-OD1 3.5Å; Y36-L95 HydrophobicContact CE2-CD2 3.79Å; Y36-L95 HydrophobicContact CE2-CG 4.41Å; Y36-K96 HydrophobicContact CE1-CB 3.88Å; Y36-K96 HydrophobicContact CE1-CG 4.14Å; Y36-L99 HydrophobicContact CD1-CD1 3.82Å; Y36-L99 HydrophobicContact CD2-CD1 4.16Å; Y36-L99 HydrophobicContact CE1-CD1 4.09Å; Y36-L99 HydrophobicContact CE2-CD1 4.43Å; Y36-L99 HydrophobicContact CG-CD1 3.85Å; Y36-L105 HydrophobicContact CD1-CD1 4.05Å; Y36-L105 HydrophobicContact CD1-CD2 4.39Å
37Q97.6Very high97.6Very high144 Ų14460.7 Ų60.767%0.67333%0.329SS*.  trans-90.597.6174.7-69.8-175.2-2300110.1L105 Q106Q37-L105 WeakPolarHBondContact O-CA 3.46Å; Q37-Q106 HydrophobicContact CB-CB 4.41Å; Q37-Q106 PolarHBondContact O-N 3.4Å
38F98.1Very high97.6Very high26 Ų2657.7 Ų57.711%0.11431%0.311CS..BIsolated β-bridgetrans-78146.2176.4-75.2-91.6000112V15 F33 Y36 H42 L43 L99 A104 L105 Q106V15-F38 HydrophobicContact CB-CE1 4.2Å; V15-F38 HydrophobicContact CG2-CE1 3.66Å; V15-F38 HydrophobicContact CG2-CZ 4.17Å; F33-F38 HydrophobicContact CB-CE2 3.99Å; F33-F38 HydrophobicContact CB-CZ 4.41Å; F33-F38 HydrophobicContact CD1-CE2 4.12Å; F33-F38 AromaticContact CD1-CZ 3.75Å; F33-F38 HydrophobicContact CD1-CZ 3.75Å; F33-F38 HydrophobicContact CE1-CZ 4.44Å; F33-F38 HydrophobicContact CG-CE2 4.43Å; F33-F38 HydrophobicContact CG-CZ 4.37Å; F33-F38 WeakPolarHBondContact O-CE2 3.3Å; Y36-F38 PolarHBondContact O-N 2.88Å; F38-H42 HydrophobicContact CD1-CB 4.4Å; F38-L43 HydrophobicContact CB-CB 4.28Å; F38-L43 HydrophobicContact CD1-CB 3.81Å; F38-L43 HydrophobicContact CD2-CB 4.18Å; F38-L43 HydrophobicContact CD2-CD2 3.89Å; F38-L43 HydrophobicContact CE1-CB 4.15Å; F38-L43 HydrophobicContact CE2-CB 4.49Å; F38-L43 HydrophobicContact CE2-CD2 3.9Å; F38-L43 HydrophobicContact CG-CB 3.82Å; F38-L43 HydrophobicContact CG-CD2 4.39Å; F38-L43 HydrophobicContact CZ-CB 4.47Å; F38-L43 HydrophobicContact CZ-CD1 4.41Å; F38-L43 HydrophobicContact CZ-CD2 4.4Å; F38-L99 HydrophobicContact CE1-CD1 4.46Å; F38-L99 HydrophobicContact CE1-CD2 3.94Å; F38-L99 HydrophobicContact CZ-CD1 3.93Å; F38-L99 HydrophobicContact CZ-CD2 3.97Å; F38-A104 WeakPolarHBondContact CA-O 3.48Å; F38-A104 HydrophobicContact CD1-CB 4.1Å; F38-A104 HydrophobicContact CE1-CB 4.16Å; F38-L105 HydrophobicContact CD1-CD2 4.26Å; F38-L105 HydrophobicContact CE1-CD2 4.26Å; F38-L105 HydrophobicContact CG-CD2 4.44Å; F38-L105 HydrophobicContact CZ-CD2 4.43Å; F38-Q106 PolarHBondContact O-NE2 3.46Å
39K97.8Very high97.5Very high78 Ų7858.5 Ų58.534%0.33932%0.321SS..PPolyproline II helixtrans-62.7147.9163.4-75.1174.6-177.5151.40110.1G41 H42 G103 A104 L105 Q106K39-G41 PolarHBondContact O-N 3.48Å; K39-H42 HydrophobicContact CB-CB 4.23Å; K39-H42 WeakPolarHBondContact CB-CD2 3.47Å; K39-H42 WeakPolarHBondContact O-CB 3.46Å; K39-H42 PolarHBondContact O-N 3.03Å; K39-G103 WeakPolarHBondContact CD-O 3.36Å; K39-G103 PolarHBondContact NZ-O 2.79Å; K39-A104 PolarHBondContact N-O 3.24Å; K39-L105 WeakPolarHBondContact CE-O 3.5Å; K39-L105 PolarHBondContact NZ-O 3.1Å; K39-Q106 HydrophobicContact CG-CG 4.11Å
40P96.6Very high97.2Very high120 Ų12062.2 Ų62.278%0.77936%0.36SS*.THydrogen-bonded Turntrans-52.6123.8177.8-27.235.4000112H42P40-H42 PolarHBondContact O-CD2 3.26Å; P40-H42 PolarHBondContact O-N 3.21Å
41G95.7Very high97.1Very high42 Ų4262 Ų6243%0.43336%0.356SS..THydrogen-bonded Turntrans79.76.6178.800000116K14 K39K14-G41 VanDerWaalsContact CD-O 3.24Å; K14-G41 WeakPolarHBondContact CD-O 3.48Å; K14-G41 WeakPolarHBondContact CE-O 3.46Å; K14-G41 PolarHBondContact NZ-O 2.95Å; K39-G41 PolarHBondContact O-N 3.48Å
42H97.9Very high97Very high34 Ų3463.8 Ų63.816%0.15738%0.376CS..SBendtrans-92.7-2.8176.6-73.6-105.6000114.4D13 K14 V15 F38 K39 P40 A104D13-H42 PolarHBondContact O-ND1 3.32Å; D13-H42 IonicContact OD2-CE1 2.68Å; K14-H42 CarbonylContact C-O 3.43Å; K14-H42 WeakPolarHBondContact CA-O 3.32Å; V15-H42 PolarHBondContact N-O 3.37Å; F38-H42 HydrophobicContact CD1-CB 4.4Å; K39-H42 HydrophobicContact CB-CB 4.23Å; K39-H42 WeakPolarHBondContact CB-CD2 3.47Å; K39-H42 WeakPolarHBondContact O-CB 3.46Å; K39-H42 PolarHBondContact O-N 3.03Å; P40-H42 PolarHBondContact O-CD2 3.26Å; P40-H42 PolarHBondContact O-N 3.21Å; H42-A104 HydrophobicContact CB-CB 4.01Å
43L98.3Very high96.9Very high57 Ų5765.4 Ų65.430%0.29838%0.384SS..EExtended strand (participates in β ladder)trans-127.4120.4170.417564.3000109V15 V17 F33 F38V15-L43 HydrophobicContact CB-CD1 3.77Å; V15-L43 HydrophobicContact CG1-CD1 3.63Å; V15-L43 WeakPolarHBondContact O-CA 3.23Å; V17-L43 HydrophobicContact CG2-CD1 4.33Å; F33-L43 HydrophobicContact CB-CD1 4.49Å; F33-L43 HydrophobicContact CB-CD2 3.97Å; F33-L43 HydrophobicContact CD2-CD1 4.25Å; F33-L43 HydrophobicContact CG-CD1 4.28Å; F38-L43 HydrophobicContact CB-CB 4.28Å; F38-L43 HydrophobicContact CD1-CB 3.81Å; F38-L43 HydrophobicContact CD2-CB 4.18Å; F38-L43 HydrophobicContact CD2-CD2 3.89Å; F38-L43 HydrophobicContact CE1-CB 4.15Å; F38-L43 HydrophobicContact CE2-CB 4.49Å; F38-L43 HydrophobicContact CE2-CD2 3.9Å; F38-L43 HydrophobicContact CG-CB 3.82Å; F38-L43 HydrophobicContact CG-CD2 4.39Å; F38-L43 HydrophobicContact CZ-CB 4.47Å; F38-L43 HydrophobicContact CZ-CD1 4.41Å; F38-L43 HydrophobicContact CZ-CD2 4.4Å
44E97.8Very high96.8Very high55 Ų5566.7 Ų66.726%0.25739%0.391SS..EExtended strand (participates in β ladder)trans-125.4128.2179.9-67.6-173.3-15600111.1K14 V15 V16 V17 I46K14-E44 WeakPolarHBondContact CD-OE1 3.39Å; K14-E44 IonicContact NZ-OE1 3.99Å; K14-E44 PolarHBondContact NZ-OE1 3.06Å; V15-E44 PolarHBondContact O-N 2.89Å; V16-E44 CarbonylContact C-O 3.57Å; V16-E44 WeakPolarHBondContact CA-O 3.3Å; V17-E44 PolarHBondContact N-O 3.37Å; E44-I46 HydrophobicContact CB-CD1 4.29Å
45C97.6Very high96.8Very high58 Ų5867.6 Ų67.639%0.39239%0.388SS..EExtended strand (participates in β ladder)trans-107.6112.5175.8-75.90000109.4V17 L19V17-C45 CarbonylContact O-C 3.6Å; V17-C45 WeakPolarHBondContact O-CA 3.39Å; L19-C45 HydrophobicContact CD2-CB 3.71Å
46I97.8Very high96.7Very high26 Ų2664.7 Ų64.713%0.13339%0.385CS..EExtended strand (participates in β ladder)trans-103.5107.4-173.8-51.2-58.1000109.3F5 Q9 V16 V17 F18 L19 E44 I48F5-I46 HydrophobicContact CE1-CG2 4.41Å; F5-I46 HydrophobicContact CZ-CG2 3.67Å; Q9-I46 HydrophobicContact CB-CG1 4.43Å; Q9-I46 HydrophobicContact CG-CD1 4.49Å; Q9-I46 HydrophobicContact CG-CG1 4.25Å; V16-I46 HydrophobicContact CG1-CG1 3.93Å; V17-I46 PolarHBondContact O-N 2.91Å; F18-I46 WeakPolarHBondContact CA-O 3.31Å; F18-I46 HydrophobicContact CD1-CB 3.88Å; F18-I46 HydrophobicContact CD1-CG1 4.5Å; F18-I46 HydrophobicContact CD1-CG2 3.96Å; F18-I46 HydrophobicContact CE1-CB 4.16Å; F18-I46 HydrophobicContact CE1-CG1 4.39Å; F18-I46 HydrophobicContact CE1-CG2 4.06Å; L19-I46 PolarHBondContact N-O 3.26Å; E44-I46 HydrophobicContact CB-CD1 4.29Å; I46-I48 HydrophobicContact CG2-CG2 4.32Å; I46-I48 PolarHBondContact O-N 3.15Å
47N97.6Very high96.7Very high85 Ų8562.8 Ų62.846%0.45538%0.377SS..EExtended strand (participates in β ladder)trans-74.3119.4173.8-177.66.6000110.6L19 P21 S49L19-N47 HydrophobicContact CD1-CB 4.17Å; L19-N47 WeakPolarHBondContact O-CA 3.33Å; L19-N47 PolarHBondContact O-OD1 3.4Å; P21-N47 WeakPolarHBondContact CD-OD1 3.2Å; P21-N47 WeakPolarHBondContact CG-ND2 3.25Å; N47-S49 PolarHBondContact ND2-OG 3.42Å; N47-S49 WeakPolarHBondContact OD1-CB 3.47Å; N47-S49 PolarHBondContact OD1-N 3.15Å; N47-S49 PolarHBondContact OD1-OG 3.03Å
48I97.1Very high96.7Very high0 Ų057.6 Ų57.60%035%0.353CS..  trans-103-2.518063.9166.7000113.9F5 F18 L19 K20 I46 G50 R51 M54 L57 F61 V70F5-I48 HydrophobicContact CE1-CG2 4.17Å; F18-I48 HydrophobicContact CB-CG2 4.41Å; F18-I48 HydrophobicContact CD1-CG2 3.84Å; L19-I48 WeakPolarHBondContact O-CG1 3.46Å; L19-I48 PolarHBondContact O-N 3.44Å; K20-I48 HydrophobicContact CG-CG1 4.11Å; I46-I48 HydrophobicContact CG2-CG2 4.32Å; I46-I48 PolarHBondContact O-N 3.15Å; I48-G50 VanDerWaalsContact C-N 3.25Å; I48-G50 PolarHBondContact O-N 2.93Å; I48-G50 VanDerWaalsContact O-N 3.1Å; I48-R51 WeakPolarHBondContact O-CG 3.44Å; I48-R51 PolarHBondContact O-N 2.81Å; I48-M54 HydrophobicContact CB-CE 4.41Å; I48-M54 HydrophobicContact CD1-CE 4.32Å; I48-M54 HydrophobicContact CD1-SD 4.08Å; I48-M54 HydrophobicContact CG1-CE 4.19Å; I48-M54 WeakPolarHBondContact O-CE 3.26Å; I48-L57 HydrophobicContact CB-CD2 3.91Å; I48-L57 HydrophobicContact CD1-CD2 3.67Å; I48-L57 HydrophobicContact CG1-CD2 4.39Å; I48-L57 HydrophobicContact CG2-CD2 3.98Å; I48-F61 HydrophobicContact CD1-CE2 4.09Å; I48-V70 HydrophobicContact CD1-CG1 3.56Å; I48-V70 HydrophobicContact CG1-CG1 4.2Å
49S95.1Very high96.7Very high65 Ų6560.1 Ų60.146%0.45537%0.368SS..THydrogen-bonded Turntrans-59.9-26.9-167.867.20000115.4N47N47-S49 PolarHBondContact ND2-OG 3.42Å; N47-S49 WeakPolarHBondContact OD1-CB 3.47Å; N47-S49 PolarHBondContact OD1-N 3.15Å; N47-S49 PolarHBondContact OD1-OG 3.03Å
50G92.9Very high96.6Very high79 Ų7957.4 Ų57.481%0.81436%0.356SS*.THydrogen-bonded Turntrans-95.99.6-176.500000115.4I48I48-G50 VanDerWaalsContact C-N 3.25Å; I48-G50 PolarHBondContact O-N 2.93Å; I48-G50 VanDerWaalsContact O-N 3.1Å
51R93.9Very high96.7Very high68 Ų6851.7 Ų51.726%0.25732%0.318SS..  trans-80.7135.9-176-67.5-176.565.291.73.1112.2F5 I48 D53F5-R51 VanDerWaalsContact CD1-CZ 3.48Å; F5-R51 VanDerWaalsContact CD1-NH1 3.27Å; I48-R51 WeakPolarHBondContact O-CG 3.44Å; I48-R51 PolarHBondContact O-N 2.81Å; R51-D53 VanDerWaalsContact C-N 3.33Å; R51-D53 IonicContact CZ-OD1 3.18Å; R51-D53 IonicContact CZ-OD2 3.81Å; R51-D53 IonicContact NE-OD1 2.79Å; R51-D53 PolarHBondContact NE-OD1 3.43Å; R51-D53 IonicContact NH2-OD1 2.87Å; R51-D53 PolarHBondContact NH2-OD1 2.99Å; R51-D53 IonicContact NH2-OD2 2.77Å; R51-D53 PolarHBondContact NH2-OD2 2.92Å
52S96Very high96.8Very high132 Ų13253.7 Ų53.792%0.92332%0.318SS*.THydrogen-bonded Turntrans-75.4-20174.953.20000113.7
53D96.1Very high96.8Very high38 Ų3859 Ų5920%0.20334%0.343CS..THydrogen-bonded Turntrans-100.93117968.3-16.5000112.9A2 R51 D55 S56 L57A2-D53 WeakPolarHBondContact CA-OD2 3.45Å; A2-D53 WeakPolarHBondContact CB-OD2 3.4Å; A2-D53 PolarHBondContact N-OD2 3.42Å; R51-D53 VanDerWaalsContact C-N 3.33Å; R51-D53 IonicContact CZ-OD1 3.18Å; R51-D53 IonicContact CZ-OD2 3.81Å; R51-D53 IonicContact NE-OD1 2.79Å; R51-D53 PolarHBondContact NE-OD1 3.43Å; R51-D53 IonicContact NH2-OD1 2.87Å; R51-D53 PolarHBondContact NH2-OD1 2.99Å; R51-D53 IonicContact NH2-OD2 2.77Å; R51-D53 PolarHBondContact NH2-OD2 2.92Å; D53-D55 VanDerWaalsContact C-N 3.34Å; D53-D55 PolarHBondContact O-N 2.94Å; D53-S56 PolarHBondContact O-N 2.69Å; D53-L57 WeakPolarHBondContact O-CB 3.48Å; D53-L57 PolarHBondContact O-N 2.84Å
54M95.9Very high96.6Very high28 Ų2859.5 Ų59.514%0.13835%0.349CS..Hα-helixtrans-55.9-43.1-175.7-1796561.800112.8K20 I48 L57 Q58K20-M54 PolarHBondContact NZ-SD 3.16Å; I48-M54 HydrophobicContact CB-CE 4.41Å; I48-M54 HydrophobicContact CD1-CE 4.32Å; I48-M54 HydrophobicContact CD1-SD 4.08Å; I48-M54 HydrophobicContact CG1-CE 4.19Å; I48-M54 WeakPolarHBondContact O-CE 3.26Å; M54-L57 WeakPolarHBondContact O-CB 3.42Å; M54-L57 PolarHBondContact O-N 3.19Å; M54-L57 HydrophobicContact SD-CD2 4.49Å; M54-Q58 HydrophobicContact CG-CG 4.32Å; M54-Q58 WeakPolarHBondContact O-CG 3.27Å; M54-Q58 PolarHBondContact O-N 3.18Å; M54-Q58 HydrophobicContact SD-CG 3.99Å
55D96.9Very high96.6Very high110 Ų11058.3 Ų58.359%0.58835%0.345SS*.Hα-helixtrans-63.1-49.8-179.4-73.4-35.3000111.4D53 L57 Q58 D59 R68D53-D55 VanDerWaalsContact C-N 3.34Å; D53-D55 PolarHBondContact O-N 2.94Å; D55-L57 PolarHBondContact O-N 3.28Å; D55-Q58 PolarHBondContact O-N 2.62Å; D55-Q58 VanDerWaalsContact O-N 3.16Å; D55-D59 WeakPolarHBondContact O-CB 3.19Å; D55-D59 PolarHBondContact O-N 3.39Å; D55-R68 IonicContact OD1-NH2 3.21Å
56S97.1Very high96.5Very high73 Ų7358.4 Ų58.451%0.5136%0.356SS..Hα-helixtrans-59.1-35.1175.3-55.80000112.7D53 Y60D53-S56 PolarHBondContact O-N 2.69Å; S56-Y60 WeakPolarHBondContact O-CB 3.46Å; S56-Y60 PolarHBondContact O-N 3.32Å
57L97.2Very high96.5Very high0 Ų058.3 Ų58.30%036%0.36CS..Hα-helixtrans-67.9-45176.6-176.873000111.9A2 F5 V6 I48 D53 M54 D55 Y60 F61A2-L57 HydrophobicContact CB-CB 4.04Å; A2-L57 HydrophobicContact CB-CD1 4.2Å; F5-L57 HydrophobicContact CD1-CD1 4Å; F5-L57 HydrophobicContact CE1-CD1 4.41Å; V6-L57 HydrophobicContact CG2-CD1 3.22Å; I48-L57 HydrophobicContact CB-CD2 3.91Å; I48-L57 HydrophobicContact CD1-CD2 3.67Å; I48-L57 HydrophobicContact CG1-CD2 4.39Å; I48-L57 HydrophobicContact CG2-CD2 3.98Å; D53-L57 WeakPolarHBondContact O-CB 3.48Å; D53-L57 PolarHBondContact O-N 2.84Å; M54-L57 WeakPolarHBondContact O-CB 3.42Å; M54-L57 PolarHBondContact O-N 3.19Å; M54-L57 HydrophobicContact SD-CD2 4.49Å; D55-L57 PolarHBondContact O-N 3.28Å; L57-Y60 PolarHBondContact O-N 2.85Å; L57-F61 HydrophobicContact CD1-CE2 4.3Å; L57-F61 HydrophobicContact CD1-CZ 4.16Å; L57-F61 HydrophobicContact CD2-CE2 4.17Å; L57-F61 HydrophobicContact CG-CD2 4.36Å; L57-F61 HydrophobicContact CG-CE2 3.81Å; L57-F61 HydrophobicContact CG-CZ 4.18Å; L57-F61 WeakPolarHBondContact O-CD2 3.04Å; L57-F61 WeakPolarHBondContact O-CG 3.38Å; L57-F61 PolarHBondContact O-N 2.89Å
58Q97.1Very high96.5Very high35 Ų3559.2 Ų59.216%0.16436%0.357CS..Hα-helixtrans-68.3-36.4178.6-71.6-168.8-75.500112M54 D55 F61 L62 R68M54-Q58 HydrophobicContact CG-CG 4.32Å; M54-Q58 WeakPolarHBondContact O-CG 3.27Å; M54-Q58 PolarHBondContact O-N 3.18Å; M54-Q58 HydrophobicContact SD-CG 3.99Å; D55-Q58 PolarHBondContact O-N 2.62Å; D55-Q58 VanDerWaalsContact O-N 3.16Å; Q58-F61 PolarHBondContact O-N 2.86Å; Q58-L62 PolarHBondContact O-N 3.46Å; Q58-R68 HydrophobicContact CB-CB 4.12Å; Q58-R68 HydrophobicContact CB-CG 4.48Å; Q58-R68 WeakPolarHBondContact CG-O 3.45Å; Q58-R68 PolarHBondContact NE2-O 3.29Å
59D97.8Very high96.5Very high79 Ų7962.2 Ų62.242%0.42238%0.378SS..Hα-helixtrans-66-40.9174.8-66.1-9.1000111D55 F61 L62 E63 R68D55-D59 WeakPolarHBondContact O-CB 3.19Å; D55-D59 PolarHBondContact O-N 3.39Å; D59-F61 VanDerWaalsContact C-N 3.33Å; D59-F61 PolarHBondContact O-N 2.8Å; D59-L62 WeakPolarHBondContact O-CB 3.47Å; D59-L62 PolarHBondContact O-N 2.78Å; D59-L62 VanDerWaalsContact O-N 3.16Å; D59-E63 PolarHBondContact O-N 2.92Å; D59-R68 IonicContact OD1-CZ 2.71Å; D59-R68 IonicContact OD1-NE 2.77Å; D59-R68 PolarHBondContact OD1-NE 3.45Å; D59-R68 IonicContact OD1-NH2 3.61Å; D59-R68 PolarHBondContact OD1-NH2 3.26Å
60Y97.1Very high96.6Very high22 Ų2260.1 Ų60.19%0.08636%0.362CS..Hα-helixtrans-61.7-39.7172.1179.6-106.5000112.5Q3 V6 K7 S56 L57 L62 E63 T64Q3-Y60 HydrophobicContact CB-CD2 3.98Å; Q3-Y60 HydrophobicContact CB-CE2 3.89Å; Q3-Y60 HydrophobicContact CB-CG 4.37Å; Q3-Y60 HydrophobicContact CG-CD2 3.45Å; Q3-Y60 VanDerWaalsContact CG-CD2 3.45Å; Q3-Y60 HydrophobicContact CG-CE2 3.83Å; Q3-Y60 HydrophobicContact CG-CG 3.93Å; V6-Y60 HydrophobicContact CB-CD1 4.01Å; V6-Y60 HydrophobicContact CB-CE1 3.66Å; V6-Y60 HydrophobicContact CG1-CD1 4.18Å; V6-Y60 HydrophobicContact CG1-CE1 3.62Å; V6-Y60 HydrophobicContact CG2-CD1 3.94Å; V6-Y60 HydrophobicContact CG2-CE1 4.13Å; K7-Y60 WeakPolarHBondContact CE-OH 3.44Å; S56-Y60 WeakPolarHBondContact O-CB 3.46Å; S56-Y60 PolarHBondContact O-N 3.32Å; L57-Y60 PolarHBondContact O-N 2.85Å; Y60-L62 VanDerWaalsContact C-N 3.34Å; Y60-E63 PolarHBondContact O-N 2.86Å; Y60-T64 HydrophobicContact CD2-CG2 3.89Å; Y60-T64 HydrophobicContact CE1-CG2 4.2Å; Y60-T64 HydrophobicContact CE2-CG2 3.42Å; Y60-T64 VanDerWaalsContact CE2-CG2 3.42Å; Y60-T64 WeakPolarHBondContact O-CB 3.5Å; Y60-T64 PolarHBondContact O-N 3.18Å; Y60-T64 PolarHBondContact O-OG1 3.03Å
61F97.9Very high96.8Very high0 Ų056.4 Ų56.40%032%0.324CS..Hα-helixtrans-64.2-38.8173.4-69-40.4000112.4V6 F18 I48 L57 Q58 D59 T65 G66 A67 R72 F74V6-F61 HydrophobicContact CG1-CE1 3.91Å; V6-F61 HydrophobicContact CG2-CE1 3.75Å; V6-F61 HydrophobicContact CG2-CZ 4Å; F18-F61 HydrophobicContact CB-CE2 4.4Å; F18-F61 HydrophobicContact CB-CZ 3.83Å; F18-F61 HydrophobicContact CD1-CZ 4.03Å; F18-F61 AromaticContact CD2-CE1 3.91Å; F18-F61 HydrophobicContact CD2-CE1 3.91Å; F18-F61 AromaticContact CD2-CZ 3.82Å; F18-F61 HydrophobicContact CD2-CZ 3.82Å; F18-F61 HydrophobicContact CE2-CE1 4.21Å; F18-F61 HydrophobicContact CE2-CZ 4.39Å; F18-F61 HydrophobicContact CG-CE1 4.19Å; F18-F61 AromaticContact CG-CZ 3.61Å; F18-F61 HydrophobicContact CG-CZ 3.61Å; I48-F61 HydrophobicContact CD1-CE2 4.09Å; L57-F61 HydrophobicContact CD1-CE2 4.3Å; L57-F61 HydrophobicContact CD1-CZ 4.16Å; L57-F61 HydrophobicContact CD2-CE2 4.17Å; L57-F61 HydrophobicContact CG-CD2 4.36Å; L57-F61 HydrophobicContact CG-CE2 3.81Å; L57-F61 HydrophobicContact CG-CZ 4.18Å; L57-F61 WeakPolarHBondContact O-CD2 3.04Å; L57-F61 WeakPolarHBondContact O-CG 3.38Å; L57-F61 PolarHBondContact O-N 2.89Å; Q58-F61 PolarHBondContact O-N 2.86Å; D59-F61 VanDerWaalsContact C-N 3.33Å; D59-F61 PolarHBondContact O-N 2.8Å; F61-T65 WeakPolarHBondContact O-CA 3.49Å; F61-T65 VanDerWaalsContact O-CB 3.3Å; F61-T65 WeakPolarHBondContact O-CB 3.47Å; F61-T65 PolarHBondContact O-N 3.45Å; F61-T65 PolarHBondContact O-OG1 2.72Å; F61-G66 PolarHBondContact O-N 3.03Å; F61-A67 CarbonylContact C-O 3.55Å; F61-A67 VanDerWaalsContact CB-O 3.25Å; F61-A67 WeakPolarHBondContact CB-O 3.49Å; F61-R72 HydrophobicContact CB-CG 4.02Å; F61-R72 HydrophobicContact CD1-CB 4.24Å; F61-R72 HydrophobicContact CD1-CG 3.81Å; F61-R72 HydrophobicContact CD2-CG 3.82Å; F61-R72 HydrophobicContact CE1-CB 4.15Å; F61-R72 HydrophobicContact CE1-CG 4.15Å; F61-R72 HydrophobicContact CE2-CG 4.16Å; F61-R72 HydrophobicContact CG-CG 3.65Å; F61-R72 HydrophobicContact CZ-CB 4.35Å; F61-R72 HydrophobicContact CZ-CG 4.32Å; F61-F74 HydrophobicContact CE1-CE2 4.49Å
62L97.6Very high97.1Very high83 Ų8354 Ų5444%0.43531%0.314SS..Hα-helixtrans-61.3-48.9174.8-179.861.1000111.4Q58 D59 Y60 T64 G66 A67 R68Q58-L62 PolarHBondContact O-N 3.46Å; D59-L62 WeakPolarHBondContact O-CB 3.47Å; D59-L62 PolarHBondContact O-N 2.78Å; D59-L62 VanDerWaalsContact O-N 3.16Å; Y60-L62 VanDerWaalsContact C-N 3.34Å; L62-T64 VanDerWaalsContact C-N 3.34Å; L62-T64 PolarHBondContact O-N 2.99Å; L62-G66 VanDerWaalsContact O-CA 3.23Å; L62-G66 WeakPolarHBondContact O-CA 3.48Å; L62-G66 PolarHBondContact O-N 3.08Å; L62-A67 PolarHBondContact N-O 3.12Å; L62-R68 HydrophobicContact CB-CG 3.66Å; L62-R68 HydrophobicContact CD1-CG 4.38Å; L62-R68 HydrophobicContact CD2-CG 3.99Å; L62-R68 HydrophobicContact CG-CG 4.23Å
63E97.1Very high97.2Very high146 Ų14647.7 Ų47.768%0.68227%0.27SS*.Hα-helixtrans-60.7-42-179.1-171.8-17316700112D59 Y60D59-E63 PolarHBondContact O-N 2.92Å; Y60-E63 PolarHBondContact O-N 2.86Å
64T95.4Very high97.3Very high67 Ų6746.4 Ų46.441%0.41126%0.263SS..Hα-helixtrans-98.2-22.1-171.357.10000115.1Y60 L62Y60-T64 HydrophobicContact CD2-CG2 3.89Å; Y60-T64 HydrophobicContact CE1-CG2 4.2Å; Y60-T64 HydrophobicContact CE2-CG2 3.42Å; Y60-T64 VanDerWaalsContact CE2-CG2 3.42Å; Y60-T64 WeakPolarHBondContact O-CB 3.5Å; Y60-T64 PolarHBondContact O-N 3.18Å; Y60-T64 PolarHBondContact O-OG1 3.03Å; L62-T64 VanDerWaalsContact C-N 3.34Å; L62-T64 PolarHBondContact O-N 2.99Å
65T96.8Very high97.4Very high30 Ų3045.4 Ų45.418%0.18426%0.258CS..Hα-helixtrans-125.7-5.5-174.679.70000113.6F61 A67 R72 F74 C79F61-T65 WeakPolarHBondContact O-CA 3.49Å; F61-T65 VanDerWaalsContact O-CB 3.3Å; F61-T65 WeakPolarHBondContact O-CB 3.47Å; F61-T65 PolarHBondContact O-N 3.45Å; F61-T65 PolarHBondContact O-OG1 2.72Å; T65-A67 VanDerWaalsContact C-N 3.32Å; T65-A67 PolarHBondContact O-N 3.17Å; T65-A67 PolarHBondContact OG1-O 3.21Å; T65-R72 WeakPolarHBondContact OG1-CD 3.36Å; T65-F74 HydrophobicContact CG2-CE1 4.35Å; T65-F74 HydrophobicContact CG2-CE2 4.44Å; T65-F74 HydrophobicContact CG2-CZ 3.67Å; T65-C79 VanDerWaalsContact CB-SG 3.55Å; T65-C79 HydrophobicContact CG2-CB 3.76Å; T65-C79 WeakPolarHBondContact CG2-SG 3.07Å
66G96.6Very high97.4Very high60 Ų6040.3 Ų40.362%0.61923%0.232SC*.SBendtrans81.12.1-178.800000115.1F61 L62F61-G66 PolarHBondContact O-N 3.03Å; L62-G66 VanDerWaalsContact O-CA 3.23Å; L62-G66 WeakPolarHBondContact O-CA 3.48Å; L62-G66 PolarHBondContact O-N 3.08Å
67A97.2Very high97.4Very high25 Ų2544.3 Ų44.321%0.20724%0.243CC..  trans-149147176.200000113.8F61 L62 T65F61-A67 CarbonylContact C-O 3.55Å; F61-A67 VanDerWaalsContact CB-O 3.25Å; F61-A67 WeakPolarHBondContact CB-O 3.49Å; L62-A67 PolarHBondContact N-O 3.12Å; T65-A67 VanDerWaalsContact C-N 3.32Å; T65-A67 PolarHBondContact O-N 3.17Å; T65-A67 PolarHBondContact OG1-O 3.21Å
68R97.2Very high97.4Very high103 Ų10351 Ų5139%0.38927%0.272SS..  trans-81.7-16.8176.3-65-175.589.3-149.9-1.9114.1D55 Q58 D59 L62D55-R68 IonicContact OD1-NH2 3.21Å; Q58-R68 HydrophobicContact CB-CB 4.12Å; Q58-R68 HydrophobicContact CB-CG 4.48Å; Q58-R68 WeakPolarHBondContact CG-O 3.45Å; Q58-R68 PolarHBondContact NE2-O 3.29Å; D59-R68 IonicContact OD1-CZ 2.71Å; D59-R68 IonicContact OD1-NE 2.77Å; D59-R68 PolarHBondContact OD1-NE 3.45Å; D59-R68 IonicContact OD1-NH2 3.61Å; D59-R68 PolarHBondContact OD1-NH2 3.26Å; L62-R68 HydrophobicContact CB-CG 3.66Å; L62-R68 HydrophobicContact CD1-CG 4.38Å; L62-R68 HydrophobicContact CD2-CG 3.99Å; L62-R68 HydrophobicContact CG-CG 4.23Å
69S96.9Very high97.4Very high64 Ų6450.8 Ų50.845%0.44827%0.274SS..SBendtrans-85.7151.4-164.355.60000112.9R72S69-R72 WeakPolarHBondContact O-CD 3.46Å; S69-R72 WeakPolarHBondContact O-CG 3.36Å; S69-R72 PolarHBondContact O-NE 2.86Å
70V97.4Very high97.4Very high21 Ų2148 Ų4813%0.12726%0.26CS..SBendtrans-87.1154.5165.5-70.80000110.9K20 C23 I48K20-V70 HydrophobicContact CB-CG2 4.04Å; K20-V70 HydrophobicContact CD-CG2 3.85Å; K20-V70 HydrophobicContact CG-CG1 4.31Å; K20-V70 HydrophobicContact CG-CG2 3.83Å; C23-V70 HydrophobicContact CB-CG2 4.22Å; I48-V70 HydrophobicContact CD1-CG1 3.56Å; I48-V70 HydrophobicContact CG1-CG1 4.2Å
71P98.3Very high97.5Very high1 Ų147.5 Ų47.51%0.00626%0.261CS..PPolyproline II helixcis-70.9153.5-7.631.4-34.8000111.3V17 F18 Y25 C26 A29 V73 G82 G83V17-P71 HydrophobicContact CG1-CB 4.15Å; F18-P71 WeakPolarHBondContact O-CA 3.42Å; Y25-P71 WeakPolarHBondContact O-CG 3.45Å; C26-P71 HydrophobicContact CB-CB 4.49Å; A29-P71 HydrophobicContact CB-CG 4.34Å; P71-V73 HydrophobicContact CB-CG2 4.14Å; P71-V73 HydrophobicContact CG-CG2 4.48Å; P71-G82 VanDerWaalsContact O-CA 3.26Å; P71-G82 WeakPolarHBondContact O-CA 3.48Å; P71-G83 VanDerWaalsContact CG-N 3.27Å
72R98.4Very high97.5Very high16 Ų1647.7 Ų47.76%0.0626%0.262CS..EExtended strand (participates in β ladder)trans-112119.9159.5-69.1-6286.9-166.7-0.6107.8F18 F61 T65 S69 F74 G82F18-R72 HydrophobicContact CB-CB 4.36Å; F18-R72 HydrophobicContact CD2-CB 4.37Å; F18-R72 PolarHBondContact N-O 3.01Å; F18-R72 PolarHBondContact O-N 3.29Å; F18-R72 VanDerWaalsContact O-N 3.12Å; F61-R72 HydrophobicContact CB-CG 4.02Å; F61-R72 HydrophobicContact CD1-CB 4.24Å; F61-R72 HydrophobicContact CD1-CG 3.81Å; F61-R72 HydrophobicContact CD2-CG 3.82Å; F61-R72 HydrophobicContact CE1-CB 4.15Å; F61-R72 HydrophobicContact CE1-CG 4.15Å; F61-R72 HydrophobicContact CE2-CG 4.16Å; F61-R72 HydrophobicContact CG-CG 3.65Å; F61-R72 HydrophobicContact CZ-CB 4.35Å; F61-R72 HydrophobicContact CZ-CG 4.32Å; T65-R72 WeakPolarHBondContact OG1-CD 3.36Å; S69-R72 WeakPolarHBondContact O-CD 3.46Å; S69-R72 WeakPolarHBondContact O-CG 3.36Å; S69-R72 PolarHBondContact O-NE 2.86Å; R72-F74 HydrophobicContact CB-CE2 4.17Å; R72-G82 VanDerWaalsContact NH2-CA 3.3Å
73V98.6Very high97.5Very high0 Ų043.8 Ų43.80%024%0.243CC..EExtended strand (participates in β ladder)trans-112.7130.7-172.8-176.90000109.8V15 V16 V17 A29 F33 P71 C79 V80 G81 V86V15-V73 HydrophobicContact CG1-CG1 4.37Å; V16-V73 WeakPolarHBondContact O-CA 3.22Å; V17-V73 HydrophobicContact CG1-CG2 4.19Å; V17-V73 HydrophobicContact CG2-CG1 4.3Å; V17-V73 HydrophobicContact CG2-CG2 4.33Å; A29-V73 HydrophobicContact CB-CG2 4.43Å; F33-V73 HydrophobicContact CE2-CG1 3.91Å; F33-V73 HydrophobicContact CZ-CG1 3.69Å; P71-V73 HydrophobicContact CB-CG2 4.14Å; P71-V73 HydrophobicContact CG-CG2 4.48Å; V73-C79 WeakPolarHBondContact O-CA 3.24Å; V73-C79 PolarHBondContact O-SG 3.06Å; V73-C79 VanDerWaalsContact O-SG 3.32Å; V73-V80 HydrophobicContact CB-CG2 3.83Å; V73-V80 HydrophobicContact CG1-CG2 3.65Å; V73-V80 PolarHBondContact O-N 3.39Å; V73-G81 PolarHBondContact N-O 3.28Å; V73-V86 HydrophobicContact CB-CG2 3.93Å; V73-V86 HydrophobicContact CG1-CG2 3.81Å; V73-V86 HydrophobicContact CG2-CG2 3.87Å
74F98.6Very high97.5Very high12 Ų1239.6 Ų39.65%0.05323%0.23CC..EExtended strand (participates in β ladder)trans-118.6133.3175.3-66.9-100.7000108.9I10 V15 V16 F18 F61 T65 R72 K78 C79I10-F74 HydrophobicContact CD1-CD1 3.6Å; I10-F74 HydrophobicContact CD1-CD2 4.21Å; I10-F74 HydrophobicContact CD1-CE1 3.52Å; I10-F74 HydrophobicContact CD1-CE2 4.15Å; I10-F74 HydrophobicContact CD1-CG 3.96Å; I10-F74 HydrophobicContact CD1-CZ 3.82Å; I10-F74 HydrophobicContact CG1-CB 4.43Å; I10-F74 HydrophobicContact CG1-CD1 4.11Å; I10-F74 HydrophobicContact CG1-CD2 4.36Å; I10-F74 HydrophobicContact CG1-CE1 4.47Å; I10-F74 HydrophobicContact CG1-CG 4.05Å; V15-F74 CarbonylContact C-O 3.13Å; V15-F74 VanDerWaalsContact CA-O 3.26Å; V15-F74 WeakPolarHBondContact CA-O 3.41Å; V16-F74 HydrophobicContact CB-CB 4.39Å; V16-F74 PolarHBondContact N-O 2.83Å; V16-F74 PolarHBondContact O-N 3.36Å; F18-F74 HydrophobicContact CD2-CD2 4.02Å; F18-F74 AromaticContact CD2-CE2 3.9Å; F18-F74 HydrophobicContact CD2-CE2 3.9Å; F18-F74 AromaticContact CE2-CD2 3.85Å; F18-F74 HydrophobicContact CE2-CD2 3.85Å; F18-F74 AromaticContact CE2-CE2 3.77Å; F18-F74 HydrophobicContact CE2-CE2 3.77Å; F61-F74 HydrophobicContact CE1-CE2 4.49Å; T65-F74 HydrophobicContact CG2-CE1 4.35Å; T65-F74 HydrophobicContact CG2-CE2 4.44Å; T65-F74 HydrophobicContact CG2-CZ 3.67Å; R72-F74 HydrophobicContact CB-CE2 4.17Å; F74-K78 VanDerWaalsContact CA-O 3.3Å; F74-K78 WeakPolarHBondContact CA-O 3.17Å; F74-C79 HydrophobicContact CD1-CB 3.86Å; F74-C79 HydrophobicContact CE1-CB 3.54Å; F74-C79 HydrophobicContact CG-CB 4.49Å; F74-C79 HydrophobicContact CZ-CB 3.92Å
75I98.4Very high97.7Very high7 Ų739.7 Ų39.74%0.03623%0.228CC..EExtended strand (participates in β ladder)trans-116.5110.8170.6-58.3-177.3000105.9V15 E77 K78 V80 L95 M98 L99 I102V15-I75 HydrophobicContact CG1-CG1 4.46Å; V15-I75 HydrophobicContact CG2-CG1 4.2Å; V15-I75 HydrophobicContact CG2-CG2 4.34Å; I75-E77 PolarHBondContact O-N 3.34Å; I75-K78 PolarHBondContact N-O 3.01Å; I75-K78 PolarHBondContact O-N 3.26Å; I75-V80 HydrophobicContact CB-CG1 4.2Å; I75-V80 HydrophobicContact CD1-CG1 4.01Å; I75-V80 HydrophobicContact CD1-CG2 4.13Å; I75-V80 HydrophobicContact CG1-CG1 4Å; I75-V80 HydrophobicContact CG1-CG2 4.08Å; I75-L95 HydrophobicContact CD1-CD1 3.41Å; I75-L95 VanDerWaalsContact CD1-CD1 3.41Å; I75-M98 HydrophobicContact CB-CE 4.46Å; I75-M98 HydrophobicContact CD1-CB 4.39Å; I75-M98 HydrophobicContact CD1-CE 4.33Å; I75-M98 HydrophobicContact CG2-CB 4.19Å; I75-L99 HydrophobicContact CD1-CD2 4.15Å; I75-L99 HydrophobicContact CG2-CD2 4.15Å; I75-I102 HydrophobicContact CG2-CD1 3.64Å; I75-I102 HydrophobicContact CG2-CG1 4.22Å; I75-I102 HydrophobicContact CG2-CG2 4.37Å
76G97.1Very high97.7Very high3 Ų338.3 Ų38.33%0.03122%0.219CC..THydrogen-bonded Turntrans60.5-133.2-160.900000110.1I10 K11 G12 K14I10-G76 WeakPolarHBondContact CG2-O 3.43Å; K11-G76 CarbonylContact O-C 3.58Å; K11-G76 WeakPolarHBondContact O-CA 3.46Å; G12-G76 WeakPolarHBondContact O-CA 3.34Å; K14-G76 WeakPolarHBondContact O-CA 3.46Å; K14-G76 PolarHBondContact O-N 3.43Å
77E96.1Very high97.8Very high157 Ų15738.5 Ų38.573%0.73420%0.204SC*.THydrogen-bonded Turntrans-88.4-2.7178.8-57.3-172.4154.300113.9I10 I75I10-E77 HydrophobicContact CG2-CB 4.35Å; I10-E77 HydrophobicContact CG2-CG 4.32Å; I75-E77 PolarHBondContact O-N 3.34Å
78K97.1Very high97.9Very high140 Ų14043.4 Ų43.461%0.60922%0.222SC*.EExtended strand (participates in β ladder)trans-97.1126.2-174.9-176.9175.9178.9-179.10111.2F74 I75F74-K78 VanDerWaalsContact CA-O 3.3Å; F74-K78 WeakPolarHBondContact CA-O 3.17Å; I75-K78 PolarHBondContact N-O 3.01Å; I75-K78 PolarHBondContact O-N 3.26Å
79C98.1Very high98Very high31 Ų3140 Ų4021%0.20921%0.212CC..EExtended strand (participates in β ladder)trans-71131.8167.1-169.10000110.3T65 V73 F74 G81T65-C79 VanDerWaalsContact CB-SG 3.55Å; T65-C79 HydrophobicContact CG2-CB 3.76Å; T65-C79 WeakPolarHBondContact CG2-SG 3.07Å; V73-C79 WeakPolarHBondContact O-CA 3.24Å; V73-C79 PolarHBondContact O-SG 3.06Å; V73-C79 VanDerWaalsContact O-SG 3.32Å; F74-C79 HydrophobicContact CD1-CB 3.86Å; F74-C79 HydrophobicContact CE1-CB 3.54Å; F74-C79 HydrophobicContact CG-CB 4.49Å; F74-C79 HydrophobicContact CZ-CB 3.92Å; C79-G81 PolarHBondContact SG-N 3.47Å
80V98Very high98Very high21 Ų2138.3 Ų38.313%0.12720%0.197CC..EExtended strand (participates in β ladder)trans-109.12.1177.9-58.60000113.1V73 I75 D85 V86 L89 M98V73-V80 HydrophobicContact CB-CG2 3.83Å; V73-V80 HydrophobicContact CG1-CG2 3.65Å; V73-V80 PolarHBondContact O-N 3.39Å; I75-V80 HydrophobicContact CB-CG1 4.2Å; I75-V80 HydrophobicContact CD1-CG1 4.01Å; I75-V80 HydrophobicContact CD1-CG2 4.13Å; I75-V80 HydrophobicContact CG1-CG1 4Å; I75-V80 HydrophobicContact CG1-CG2 4.08Å; V80-D85 WeakPolarHBondContact O-CB 3.48Å; V80-V86 HydrophobicContact CG2-CG2 4.06Å; V80-L89 HydrophobicContact CB-CD1 3.86Å; V80-L89 HydrophobicContact CG1-CD1 4.39Å; V80-L89 HydrophobicContact CG2-CD1 4.34Å; V80-M98 HydrophobicContact CG1-CE 3.51Å
81G97.9Very high98.1Very high11 Ų1144.7 Ų44.711%0.11322%0.224CC..EExtended strand (participates in β ladder)trans107.3-143.5177.800000113.3V73 C79V73-G81 PolarHBondContact N-O 3.28Å; C79-G81 PolarHBondContact SG-N 3.47Å
82G98.1Very high98Very high3 Ų347.8 Ų47.83%0.03125%0.245CC..SBendtrans-110.8-158.7178.900000113.5P71 R72 S84 D85 V86P71-G82 VanDerWaalsContact O-CA 3.26Å; P71-G82 WeakPolarHBondContact O-CA 3.48Å; R72-G82 VanDerWaalsContact NH2-CA 3.3Å; G82-S84 PolarHBondContact O-N 3.16Å; G82-D85 PolarHBondContact N-OD2 2.68Å; G82-D85 PolarHBondContact O-N 2.98Å; G82-V86 WeakPolarHBondContact O-CG2 3.48Å; G82-V86 PolarHBondContact O-N 3.3Å
83G97.8Very high98Very high2 Ų249.4 Ų49.42%0.02127%0.267CS..Hα-helixtrans-66.9-39.5-171.800000113.2Y25 P71 V86 Q87Y25-G83 WeakPolarHBondContact O-CA 3.44Å; P71-G83 VanDerWaalsContact CG-N 3.27Å; G83-V86 PolarHBondContact O-N 3.49Å; G83-Q87 PolarHBondContact O-N 3.5Å
84S98Very high97.9Very high58 Ų5856 Ų5641%0.40630%0.295SS..Hα-helixtrans-64.6-43.3175.9-61.40000112Y25 G82 V86 Q87 E88Y25-S84 WeakPolarHBondContact CE1-OG 3.48Å; G82-S84 PolarHBondContact O-N 3.16Å; S84-V86 PolarHBondContact O-N 3.04Å; S84-Q87 PolarHBondContact O-N 3.45Å; S84-E88 PolarHBondContact O-N 2.77Å
85D98.4Very high97.9Very high69 Ų6955.4 Ų55.437%0.36929%0.293SS..Hα-helixtrans-62.6-43178-51.2-76.9000111.1V80 G82 Q87 E88 L89V80-D85 WeakPolarHBondContact O-CB 3.48Å; G82-D85 PolarHBondContact N-OD2 2.68Å; G82-D85 PolarHBondContact O-N 2.98Å; D85-Q87 PolarHBondContact O-N 2.89Å; D85-E88 PolarHBondContact O-N 2.86Å; D85-L89 VanDerWaalsContact O-CG 3.3Å; D85-L89 WeakPolarHBondContact O-CG 3.27Å; D85-L89 PolarHBondContact O-N 3.02Å
86V98.5Very high97.9Very high0 Ų060.2 Ų60.20%031%0.313CS..Hα-helixtrans-61.2-44174.51690000111.5V32 F33 V73 V80 G82 G83 S84 E88 L89 D90 L95V32-V86 HydrophobicContact CB-CG1 3.88Å; V32-V86 HydrophobicContact CG1-CG1 3.64Å; V32-V86 HydrophobicContact CG2-CG1 4.36Å; F33-V86 HydrophobicContact CE1-CG1 4.32Å; F33-V86 HydrophobicContact CE2-CG1 4.12Å; F33-V86 HydrophobicContact CE2-CG2 4.48Å; F33-V86 HydrophobicContact CZ-CG1 3.88Å; F33-V86 HydrophobicContact CZ-CG2 4.18Å; V73-V86 HydrophobicContact CB-CG2 3.93Å; V73-V86 HydrophobicContact CG1-CG2 3.81Å; V73-V86 HydrophobicContact CG2-CG2 3.87Å; V80-V86 HydrophobicContact CG2-CG2 4.06Å; G82-V86 WeakPolarHBondContact O-CG2 3.48Å; G82-V86 PolarHBondContact O-N 3.3Å; G83-V86 PolarHBondContact O-N 3.49Å; S84-V86 PolarHBondContact O-N 3.04Å; V86-E88 VanDerWaalsContact C-N 3.31Å; V86-E88 PolarHBondContact O-N 2.79Å; V86-L89 PolarHBondContact O-N 3.43Å; V86-D90 PolarHBondContact O-N 2.96Å; V86-L95 HydrophobicContact CG1-CD2 4.32Å
87Q98.4Very high97.9Very high64 Ų6461.8 Ų61.830%0.29933%0.33SS..Hα-helixtrans-63.7-37.4177.1-171.7-175.183.800112.2M28 V32 G83 S84 D85 D90 K91M28-Q87 HydrophobicContact CG-CB 4.4Å; M28-Q87 HydrophobicContact SD-CB 4.13Å; V32-Q87 HydrophobicContact CG2-CB 4.21Å; V32-Q87 HydrophobicContact CG2-CG 4.38Å; G83-Q87 PolarHBondContact O-N 3.5Å; S84-Q87 PolarHBondContact O-N 3.45Å; D85-Q87 PolarHBondContact O-N 2.89Å; Q87-D90 PolarHBondContact O-N 2.91Å; Q87-K91 HydrophobicContact CG-CD 4.3Å; Q87-K91 WeakPolarHBondContact O-CB 3.41Å; Q87-K91 VanDerWaalsContact O-CG 3.31Å; Q87-K91 WeakPolarHBondContact O-CG 3.35Å; Q87-K91 PolarHBondContact O-N 3.31Å
88E98.6Very high98Very high129 Ų12956.6 Ų56.660%0.60331%0.306SS*.Hα-helixtrans-68.3-41.5176-172.3180168.400112S84 D85 V86 D90 K91 S92S84-E88 PolarHBondContact O-N 2.77Å; D85-E88 PolarHBondContact O-N 2.86Å; V86-E88 VanDerWaalsContact C-N 3.31Å; V86-E88 PolarHBondContact O-N 2.79Å; E88-D90 VanDerWaalsContact C-N 3.28Å; E88-D90 PolarHBondContact O-N 2.83Å; E88-K91 PolarHBondContact O-N 3.14Å; E88-S92 WeakPolarHBondContact O-CB 3.4Å; E88-S92 PolarHBondContact O-N 3.41Å; E88-S92 PolarHBondContact O-OG 3.19Å
89L98.5Very high98.1Very high32 Ų3250 Ų5017%0.16828%0.277CS..Hα-helixtrans-61.5-37.9174.7-72169.8000112V80 D85 V86 S92 G93 K94 L95 M98V80-L89 HydrophobicContact CB-CD1 3.86Å; V80-L89 HydrophobicContact CG1-CD1 4.39Å; V80-L89 HydrophobicContact CG2-CD1 4.34Å; D85-L89 VanDerWaalsContact O-CG 3.3Å; D85-L89 WeakPolarHBondContact O-CG 3.27Å; D85-L89 PolarHBondContact O-N 3.02Å; V86-L89 PolarHBondContact O-N 3.43Å; L89-S92 WeakPolarHBondContact CA-OG 3.22Å; L89-S92 PolarHBondContact O-OG 3.07Å; L89-S92 VanDerWaalsContact O-OG 3.12Å; L89-G93 PolarHBondContact O-N 3.25Å; L89-K94 HydrophobicContact CD2-CB 4.04Å; L89-K94 HydrophobicContact CD2-CD 4.39Å; L89-K94 PolarHBondContact O-N 3.49Å; L89-K94 VanDerWaalsContact O-N 3.08Å; L89-L95 HydrophobicContact CB-CB 3.96Å; L89-L95 PolarHBondContact O-N 3.07Å; L89-M98 HydrophobicContact CD1-SD 4.42Å; L89-M98 HydrophobicContact CD2-SD 4.39Å
90D98.4Very high98Very high27 Ų2753.4 Ų53.414%0.14429%0.29CS..Hα-helixtrans-64.7-51.4174.3-173.556.2000111.3V32 K35 Y36 V86 Q87 E88 S92 G93 L95V32-D90 HydrophobicContact CG1-CB 3.6Å; K35-D90 IonicContact NZ-OD2 2.98Å; K35-D90 PolarHBondContact NZ-OD2 2.98Å; Y36-D90 WeakPolarHBondContact CE2-OD1 3.43Å; Y36-D90 PolarHBondContact OH-OD1 3.5Å; V86-D90 PolarHBondContact O-N 2.96Å; Q87-D90 PolarHBondContact O-N 2.91Å; E88-D90 VanDerWaalsContact C-N 3.28Å; E88-D90 PolarHBondContact O-N 2.83Å; D90-S92 VanDerWaalsContact C-N 3.26Å; D90-S92 PolarHBondContact O-N 3.4Å; D90-G93 PolarHBondContact O-N 3.24Å; D90-L95 HydrophobicContact CB-CB 4.49Å; D90-L95 HydrophobicContact CB-CD2 3.88Å
91K98.1Very high98Very high156 Ų15657.4 Ų57.468%0.67832%0.319SS*.Hα-helixtrans-59.5-35.9178.7-75.9170.6175169.90113Q87 E88 G93Q87-K91 HydrophobicContact CG-CD 4.3Å; Q87-K91 WeakPolarHBondContact O-CB 3.41Å; Q87-K91 VanDerWaalsContact O-CG 3.31Å; Q87-K91 WeakPolarHBondContact O-CG 3.35Å; Q87-K91 PolarHBondContact O-N 3.31Å; E88-K91 PolarHBondContact O-N 3.14Å; K91-G93 VanDerWaalsContact C-N 3.27Å; K91-G93 PolarHBondContact O-N 2.92Å
92S97.8Very high98Very high66 Ų6658.6 Ų58.646%0.46232%0.322SS..THydrogen-bonded Turntrans-81.3-3.317861.80000114E88 L89 D90 K94E88-S92 WeakPolarHBondContact O-CB 3.4Å; E88-S92 PolarHBondContact O-N 3.41Å; E88-S92 PolarHBondContact O-OG 3.19Å; L89-S92 WeakPolarHBondContact CA-OG 3.22Å; L89-S92 PolarHBondContact O-OG 3.07Å; L89-S92 VanDerWaalsContact O-OG 3.12Å; D90-S92 VanDerWaalsContact C-N 3.26Å; D90-S92 PolarHBondContact O-N 3.4Å; S92-K94 PolarHBondContact O-N 3.36Å
93G96.5Very high97.9Very high49 Ų4959.8 Ų59.851%0.50534%0.335SS..THydrogen-bonded Turntrans73.3-2.3-177.200000114.7L89 D90 K91L89-G93 PolarHBondContact O-N 3.25Å; D90-G93 PolarHBondContact O-N 3.24Å; K91-G93 VanDerWaalsContact C-N 3.27Å; K91-G93 PolarHBondContact O-N 2.92Å
94K98.1Very high97.9Very high139 Ų13959.7 Ų59.760%0.60433%0.334SS*.Hα-helixtrans-70.8-32.1-179.2-68.2178.5-178.21730112.3L89 S92 K96 G97 M98L89-K94 HydrophobicContact CD2-CB 4.04Å; L89-K94 HydrophobicContact CD2-CD 4.39Å; L89-K94 PolarHBondContact O-N 3.49Å; L89-K94 VanDerWaalsContact O-N 3.08Å; S92-K94 PolarHBondContact O-N 3.36Å; K94-K96 VanDerWaalsContact C-N 3.35Å; K94-K96 PolarHBondContact O-N 3.13Å; K94-G97 PolarHBondContact O-N 3.33Å; K94-M98 WeakPolarHBondContact O-CG 3.44Å; K94-M98 PolarHBondContact O-N 3.16Å
95L98.3Very high97.8Very high0 Ų058.1 Ų58.10%032%0.321CS..Hα-helixtrans-56.7-48.7-176.9-177.758.9000111.6V32 F33 Y36 I75 V86 L89 D90 G97 M98 L99V32-L95 HydrophobicContact CG1-CD2 3.44Å; V32-L95 VanDerWaalsContact CG1-CD2 3.44Å; F33-L95 HydrophobicContact CE1-CD1 4.19Å; F33-L95 HydrophobicContact CE1-CD2 4.33Å; Y36-L95 HydrophobicContact CE2-CD2 3.79Å; Y36-L95 HydrophobicContact CE2-CG 4.41Å; I75-L95 HydrophobicContact CD1-CD1 3.41Å; I75-L95 VanDerWaalsContact CD1-CD1 3.41Å; V86-L95 HydrophobicContact CG1-CD2 4.32Å; L89-L95 HydrophobicContact CB-CB 3.96Å; L89-L95 PolarHBondContact O-N 3.07Å; D90-L95 HydrophobicContact CB-CB 4.49Å; D90-L95 HydrophobicContact CB-CD2 3.88Å; L95-G97 VanDerWaalsContact C-N 3.34Å; L95-G97 PolarHBondContact O-N 3.25Å; L95-M98 WeakPolarHBondContact O-CB 3.4Å; L95-M98 PolarHBondContact O-N 3.34Å; L95-L99 HydrophobicContact CD1-CD1 4.35Å; L95-L99 HydrophobicContact CD1-CD2 4.49Å; L95-L99 HydrophobicContact CD1-CG 4.25Å; L95-L99 HydrophobicContact CG-CD1 4.03Å; L95-L99 HydrophobicContact CG-CG 4.35Å; L95-L99 WeakPolarHBondContact O-CG 3.44Å; L95-L99 PolarHBondContact O-N 3.24Å
96K97.8Very high97.4Very high107 Ų10763 Ų6347%0.46534%0.341SS..Hα-helixtrans-53.5-50.1-180-174.9174.3170.5178.80112Y36 K94 M98 L99 E100 L105Y36-K96 HydrophobicContact CE1-CB 3.88Å; Y36-K96 HydrophobicContact CE1-CG 4.14Å; K94-K96 VanDerWaalsContact C-N 3.35Å; K94-K96 PolarHBondContact O-N 3.13Å; K96-M98 VanDerWaalsContact C-N 3.28Å; K96-M98 PolarHBondContact O-N 2.88Å; K96-L99 PolarHBondContact O-N 2.99Å; K96-L99 VanDerWaalsContact O-N 3.13Å; K96-E100 WeakPolarHBondContact CE-OE1 3.34Å; K96-E100 HydrophobicContact CG-CG 4.42Å; K96-E100 IonicContact NZ-OE1 3.82Å; K96-E100 WeakPolarHBondContact O-CG 3.43Å; K96-E100 PolarHBondContact O-N 3.03Å; K96-L105 HydrophobicContact CG-CD1 4.48Å
97G97.8Very high97.4Very high37 Ų3766.2 Ų66.238%0.38136%0.358SS..Hα-helixtrans-62.5-33.9179.400000113.2K94 L95 S101K94-G97 PolarHBondContact O-N 3.33Å; L95-G97 VanDerWaalsContact C-N 3.34Å; L95-G97 PolarHBondContact O-N 3.25Å; G97-S101 VanDerWaalsContact O-CB 3.25Å; G97-S101 WeakPolarHBondContact O-CB 3.5Å; G97-S101 PolarHBondContact O-N 3.49Å
98M98.2Very high97.3Very high48 Ų4866.3 Ų66.324%0.23636%0.361CS..Hα-helixtrans-67.4-41.6174.3-63.3-179.868.300111.9I75 V80 L89 K94 L95 K96 S101 I102I75-M98 HydrophobicContact CB-CE 4.46Å; I75-M98 HydrophobicContact CD1-CB 4.39Å; I75-M98 HydrophobicContact CD1-CE 4.33Å; I75-M98 HydrophobicContact CG2-CB 4.19Å; V80-M98 HydrophobicContact CG1-CE 3.51Å; L89-M98 HydrophobicContact CD1-SD 4.42Å; L89-M98 HydrophobicContact CD2-SD 4.39Å; K94-M98 WeakPolarHBondContact O-CG 3.44Å; K94-M98 PolarHBondContact O-N 3.16Å; L95-M98 WeakPolarHBondContact O-CB 3.4Å; L95-M98 PolarHBondContact O-N 3.34Å; K96-M98 VanDerWaalsContact C-N 3.28Å; K96-M98 PolarHBondContact O-N 2.88Å; M98-S101 PolarHBondContact O-N 3Å; M98-I102 PolarHBondContact O-N 2.77Å
99L98.2Very high97.3Very high0 Ų062.8 Ų62.80%035%0.348CS..Hα-helixtrans-67.2-40.3178-61.2177000111.9V15 F33 Y36 F38 I75 L95 K96 I102 G103 A104 L105V15-L99 HydrophobicContact CG2-CD2 3.36Å; F33-L99 HydrophobicContact CE1-CD2 4.47Å; Y36-L99 HydrophobicContact CD1-CD1 3.82Å; Y36-L99 HydrophobicContact CD2-CD1 4.16Å; Y36-L99 HydrophobicContact CE1-CD1 4.09Å; Y36-L99 HydrophobicContact CE2-CD1 4.43Å; Y36-L99 HydrophobicContact CG-CD1 3.85Å; F38-L99 HydrophobicContact CE1-CD1 4.46Å; F38-L99 HydrophobicContact CE1-CD2 3.94Å; F38-L99 HydrophobicContact CZ-CD1 3.93Å; F38-L99 HydrophobicContact CZ-CD2 3.97Å; I75-L99 HydrophobicContact CD1-CD2 4.15Å; I75-L99 HydrophobicContact CG2-CD2 4.15Å; L95-L99 HydrophobicContact CD1-CD1 4.35Å; L95-L99 HydrophobicContact CD1-CD2 4.49Å; L95-L99 HydrophobicContact CD1-CG 4.25Å; L95-L99 HydrophobicContact CG-CD1 4.03Å; L95-L99 HydrophobicContact CG-CG 4.35Å; L95-L99 WeakPolarHBondContact O-CG 3.44Å; L95-L99 PolarHBondContact O-N 3.24Å; K96-L99 PolarHBondContact O-N 2.99Å; K96-L99 VanDerWaalsContact O-N 3.13Å; L99-I102 VanDerWaalsContact O-CG1 3.31Å; L99-I102 WeakPolarHBondContact O-CG1 3.35Å; L99-G103 PolarHBondContact O-N 3.48Å; L99-A104 PolarHBondContact O-N 2.92Å; L99-L105 HydrophobicContact CB-CD1 3.91Å; L99-L105 HydrophobicContact CB-CD2 3.93Å; L99-L105 HydrophobicContact CB-CG 3.74Å; L99-L105 HydrophobicContact CD1-CD2 4.04Å
100E97.4Very high97.2Very high104 Ų10464.6 Ų64.649%0.48636%0.359SS..Hα-helixtrans-65.4-41.2173.9-70.5173.2159.400111.4K96 I102 G103 L105K96-E100 WeakPolarHBondContact CE-OE1 3.34Å; K96-E100 HydrophobicContact CG-CG 4.42Å; K96-E100 IonicContact NZ-OE1 3.82Å; K96-E100 WeakPolarHBondContact O-CG 3.43Å; K96-E100 PolarHBondContact O-N 3.03Å; E100-I102 VanDerWaalsContact C-N 3.26Å; E100-I102 PolarHBondContact O-N 3.4Å; E100-G103 WeakPolarHBondContact O-CA 2.93Å; E100-G103 PolarHBondContact O-N 3.4Å; E100-L105 HydrophobicContact CG-CD1 3.96Å
101S97.4Very high97.1Very high104 Ų10466.9 Ų66.973%0.72737%0.372SS*.Hα-helixtrans-62.1-31.1-179.7-176.80000113.5G97 M98 G103G97-S101 VanDerWaalsContact O-CB 3.25Å; G97-S101 WeakPolarHBondContact O-CB 3.5Å; G97-S101 PolarHBondContact O-N 3.49Å; M98-S101 PolarHBondContact O-N 3Å; S101-G103 VanDerWaalsContact C-N 3.32Å
102I97.4Very high97.1Very high36 Ų3661 Ų6119%0.18535%0.352CS..THydrogen-bonded Turntrans-91.11.4174.366.1162.5000112.4V15 I75 M98 L99 E100 A104V15-I102 HydrophobicContact CG2-CD1 4.17Å; I75-I102 HydrophobicContact CG2-CD1 3.64Å; I75-I102 HydrophobicContact CG2-CG1 4.22Å; I75-I102 HydrophobicContact CG2-CG2 4.37Å; M98-I102 PolarHBondContact O-N 2.77Å; L99-I102 VanDerWaalsContact O-CG1 3.31Å; L99-I102 WeakPolarHBondContact O-CG1 3.35Å; E100-I102 VanDerWaalsContact C-N 3.26Å; E100-I102 PolarHBondContact O-N 3.4Å; I102-A104 VanDerWaalsContact C-N 3.28Å; I102-A104 HydrophobicContact CD1-CB 3.65Å; I102-A104 HydrophobicContact CG1-CB 3.68Å; I102-A104 PolarHBondContact O-N 2.87Å
103G96.8Very high97Very high28 Ų2860.6 Ų60.629%0.28934%0.344SS..THydrogen-bonded Turntrans67.623.5-179.600000114.3K39 L99 E100 S101K39-G103 WeakPolarHBondContact CD-O 3.36Å; K39-G103 PolarHBondContact NZ-O 2.79Å; L99-G103 PolarHBondContact O-N 3.48Å; E100-G103 WeakPolarHBondContact O-CA 2.93Å; E100-G103 PolarHBondContact O-N 3.4Å; S101-G103 VanDerWaalsContact C-N 3.32Å
104A97Very high97Very high0 Ų061.5 Ų61.50%033%0.331CS..  trans-79-18.8-173.600000114.4F38 K39 H42 L99 I102F38-A104 WeakPolarHBondContact CA-O 3.48Å; F38-A104 HydrophobicContact CD1-CB 4.1Å; F38-A104 HydrophobicContact CE1-CB 4.16Å; K39-A104 PolarHBondContact N-O 3.24Å; H42-A104 HydrophobicContact CB-CB 4.01Å; L99-A104 PolarHBondContact O-N 2.92Å; I102-A104 VanDerWaalsContact C-N 3.28Å; I102-A104 HydrophobicContact CD1-CB 3.65Å; I102-A104 HydrophobicContact CG1-CB 3.68Å; I102-A104 PolarHBondContact O-N 2.87Å
105L96.6Very high97Very high25 Ų2555.1 Ų55.113%0.13131%0.309CS..BIsolated β-bridgetrans-91.2154.5-179.3-56.1-172.3000112.5Y36 Q37 F38 K39 K96 L99 E100Y36-L105 HydrophobicContact CD1-CD1 4.05Å; Y36-L105 HydrophobicContact CD1-CD2 4.39Å; Q37-L105 WeakPolarHBondContact O-CA 3.46Å; F38-L105 HydrophobicContact CD1-CD2 4.26Å; F38-L105 HydrophobicContact CE1-CD2 4.26Å; F38-L105 HydrophobicContact CG-CD2 4.44Å; F38-L105 HydrophobicContact CZ-CD2 4.43Å; K39-L105 WeakPolarHBondContact CE-O 3.5Å; K39-L105 PolarHBondContact NZ-O 3.1Å; K96-L105 HydrophobicContact CG-CD1 4.48Å; L99-L105 HydrophobicContact CB-CD1 3.91Å; L99-L105 HydrophobicContact CB-CD2 3.93Å; L99-L105 HydrophobicContact CB-CG 3.74Å; L99-L105 HydrophobicContact CD1-CD2 4.04Å; E100-L105 HydrophobicContact CG-CD1 3.96Å
106Q90.7Very high96.8Very high172 Ų17260.1 Ų60.180%0.80434%0.337SS*.  trans-72.20172.5-65.6-174.66.400112.4Q37 F38 K39Q37-Q106 HydrophobicContact CB-CB 4.41Å; Q37-Q106 PolarHBondContact O-N 3.4Å; F38-Q106 PolarHBondContact O-NE2 3.46Å; K39-Q106 HydrophobicContact CG-CG 4.11Å

Retrieved 106 of 106 residues in 287 ms (Link to these results)

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