A0A077ZF47_TRITR Loading...

3-isopropylmalate dehydratase

Catalyzes the isomerization between 2-isopropylmalate and 3-isopropylmalate, via the formation of 2-isopropylmaleate.

AlphaFold DB , UniProt , Accession A0A077ZF47, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 462 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
1M69.6Low94Very high240 Ų24040.2 Ų40.2100%1.18221%0.205SC*.  0128.30-78.2-172.1-95.600105.6
2S85Confident94.2Very high51 Ų5144.7 Ų44.736%0.35723%0.225SC..PPolyproline II helixtrans-58.3155.8170.754.30000110
3G94.7Very high94.4Very high9 Ų951.2 Ų51.29%0.09325%0.245CC..BIsolated β-bridgetrans-55.8162.7169.700000113.1D270 A271G3-D270 WeakPolarHBondContact CA-OD1 3.29Å; G3-D270 VanDerWaalsContact N-CG 3.25Å; G3-D270 PolarHBondContact N-O 3.26Å; G3-D270 PolarHBondContact N-OD1 2.84Å; G3-D270 PolarHBondContact N-OD2 3.12Å; G3-D270 VanDerWaalsContact N-OD2 3.1Å; G3-A271 WeakPolarHBondContact O-CA 3.1Å
4K97.3Very high94.7Very high82 Ų8248 Ų4836%0.35723%0.23SC..PPolyproline II helixtrans-98.3135.6176.3-64.4-170.6-175.4-166.30110.2D8 K9 E12 D268K4-D8 HydrophobicContact CB-CB 4.04Å; K4-D8 HydrophobicContact CG-CB 4.44Å; K4-K9 HydrophobicContact CB-CD 4.43Å; K4-K9 HydrophobicContact CB-CG 3.81Å; K4-K9 HydrophobicContact CD-CG 4.45Å; K4-K9 WeakPolarHBondContact O-CE 3.28Å; K4-E12 WeakPolarHBondContact CE-OE1 3.33Å; K4-E12 IonicContact NZ-OE1 3.51Å; K4-E12 PolarHBondContact NZ-OE1 3.08Å; K4-E12 IonicContact NZ-OE2 3.8Å; K4-E12 PolarHBondContact NZ-OE2 3.26Å; K4-D268 PolarHBondContact N-OD2 2.65Å; K4-D268 PolarHBondContact O-N 3.12Å
5S98.1Very high95Very high0 Ų047.8 Ų47.80%023%0.233CC..PPolyproline II helixtrans-70.8164.6166.870.40000110.3F7 D8 K9 K165 S267S5-F7 PolarHBondContact O-N 2.79Å; S5-F7 PolarHBondContact OG-N 3.33Å; S5-D8 PolarHBondContact N-OD2 2.9Å; S5-D8 PolarHBondContact O-N 3.49Å; S5-D8 VanDerWaalsContact O-N 3.14Å; S5-D8 PolarHBondContact OG-N 2.76Å; S5-D8 PolarHBondContact OG-OD2 3.02Å; S5-K9 WeakPolarHBondContact O-CG 3.46Å; S5-K9 PolarHBondContact O-N 2.82Å; S5-K165 WeakPolarHBondContact OG-CD 3.31Å; S5-S267 WeakPolarHBondContact CA-OG 3.13Å
6I98.4Very high95.2Very high0 Ų049.9 Ų49.90%025%0.249CC..Hα-helixtrans-54.5-38.3169.5-179.6166000111.2D8 K9 L10 E202 L232 N234 P235 L265 S267I6-D8 PolarHBondContact O-N 3.46Å; I6-K9 PolarHBondContact O-N 3.38Å; I6-L10 HydrophobicContact CD1-CD1 4.23Å; I6-L10 HydrophobicContact CG1-CD1 3.69Å; I6-L10 HydrophobicContact CG1-CG 3.98Å; I6-L10 WeakPolarHBondContact O-CB 3.17Å; I6-L10 WeakPolarHBondContact O-CG 3.37Å; I6-L10 PolarHBondContact O-N 3.34Å; I6-E202 HydrophobicContact CG2-CG 4.19Å; I6-L232 HydrophobicContact CB-CD1 4.46Å; I6-L232 HydrophobicContact CD1-CD1 4.48Å; I6-L232 HydrophobicContact CG1-CD1 4.13Å; I6-L232 HydrophobicContact CG2-CD1 3.68Å; I6-L232 HydrophobicContact CG2-CG 4.37Å; I6-N234 WeakPolarHBondContact CB-OD1 3.13Å; I6-N234 WeakPolarHBondContact CG2-OD1 2.83Å; I6-P235 VanDerWaalsContact CD1-CD 3.47Å; I6-L265 VanDerWaalsContact CA-O 3.28Å; I6-L265 WeakPolarHBondContact CA-O 2.93Å; I6-L265 WeakPolarHBondContact CB-O 3.34Å; I6-L265 HydrophobicContact CD1-CB 4.36Å; I6-L265 HydrophobicContact CG1-CB 4.41Å; I6-L265 VanDerWaalsContact CG1-O 3.3Å; I6-L265 WeakPolarHBondContact CG1-O 3.47Å; I6-S267 PolarHBondContact N-OG 3.03Å
7F98.3Very high95.3Very high4 Ų451.5 Ų51.52%0.01826%0.262CS..Hα-helixtrans-61.5-44.8177.6177.8-108.2000111.8S5 L10 W11 I140 K162 K165 A200 M230 L232S5-F7 PolarHBondContact O-N 2.79Å; S5-F7 PolarHBondContact OG-N 3.33Å; F7-L10 PolarHBondContact O-N 2.86Å; F7-W11 AromaticContact CE2-CE3 3.79Å; F7-W11 HydrophobicContact CE2-CE3 3.79Å; F7-W11 HydrophobicContact CE2-CZ3 4.42Å; F7-W11 HydrophobicContact CZ-CB 4.41Å; F7-W11 HydrophobicContact CZ-CD2 4.11Å; F7-W11 AromaticContact CZ-CE3 3.47Å; F7-W11 HydrophobicContact CZ-CE3 3.47Å; F7-W11 VanDerWaalsContact CZ-CE3 3.47Å; F7-W11 HydrophobicContact CZ-CZ3 4.06Å; F7-W11 VanDerWaalsContact O-CB 3.26Å; F7-W11 WeakPolarHBondContact O-CB 3.33Å; F7-W11 PolarHBondContact O-N 2.92Å; F7-I140 HydrophobicContact CD2-CD1 4.08Å; F7-I140 HydrophobicContact CD2-CG1 4.14Å; F7-I140 HydrophobicContact CE2-CD1 3.85Å; F7-I140 HydrophobicContact CE2-CG1 4.17Å; F7-K162 HydrophobicContact CE1-CG 3.87Å; F7-K162 HydrophobicContact CZ-CG 4.09Å; F7-K165 HydrophobicContact CD1-CD 4.27Å; F7-K165 HydrophobicContact CD1-CG 3.74Å; F7-K165 HydrophobicContact CE1-CG 4.45Å; F7-A200 HydrophobicContact CD1-CB 4.1Å; F7-A200 HydrophobicContact CD2-CB 3.65Å; F7-A200 HydrophobicContact CE1-CB 4.14Å; F7-A200 HydrophobicContact CE2-CB 3.73Å; F7-A200 HydrophobicContact CG-CB 3.88Å; F7-A200 HydrophobicContact CZ-CB 4Å; F7-M230 HydrophobicContact CD2-SD 4.19Å; F7-M230 HydrophobicContact CE2-SD 3.71Å; F7-L232 HydrophobicContact CB-CD1 4.26Å; F7-L232 HydrophobicContact CD2-CD2 4.44Å
8D97.5Very high95.4Very high12 Ų1250.5 Ų50.56%0.06427%0.267CS..Hα-helixtrans-62.3-47.2176.4-70.3-45.6000111.5K4 S5 I6 L10 W11 E12 K162 K165K4-D8 HydrophobicContact CB-CB 4.04Å; K4-D8 HydrophobicContact CG-CB 4.44Å; S5-D8 PolarHBondContact N-OD2 2.9Å; S5-D8 PolarHBondContact O-N 3.49Å; S5-D8 VanDerWaalsContact O-N 3.14Å; S5-D8 PolarHBondContact OG-N 2.76Å; S5-D8 PolarHBondContact OG-OD2 3.02Å; I6-D8 PolarHBondContact O-N 3.46Å; D8-L10 VanDerWaalsContact C-N 3.33Å; D8-L10 PolarHBondContact O-N 3.1Å; D8-W11 PolarHBondContact O-N 2.77Å; D8-E12 WeakPolarHBondContact O-CB 3.36Å; D8-E12 VanDerWaalsContact O-CG 3.3Å; D8-E12 WeakPolarHBondContact O-CG 3.46Å; D8-E12 PolarHBondContact O-N 2.68Å; D8-K162 WeakPolarHBondContact OD1-CE 3.15Å; D8-K162 IonicContact OD1-NZ 2.75Å; D8-K162 PolarHBondContact OD1-NZ 3.36Å; D8-K165 IonicContact OD1-NZ 2.68Å; D8-K165 WeakPolarHBondContact OD2-CD 3.41Å; D8-K165 WeakPolarHBondContact OD2-CE 3.37Å; D8-K165 IonicContact OD2-NZ 3.03Å; D8-K165 PolarHBondContact OD2-NZ 3.34Å
9K98.1Very high95.3Very high40 Ų4055.6 Ų55.617%0.17429%0.289CS..Hα-helixtrans-59.3-44.4179.5-67.5173.2-178.9-173.30111.7K4 S5 I6 R13 T264 V266 D268K4-K9 HydrophobicContact CB-CD 4.43Å; K4-K9 HydrophobicContact CB-CG 3.81Å; K4-K9 HydrophobicContact CD-CG 4.45Å; K4-K9 WeakPolarHBondContact O-CE 3.28Å; S5-K9 WeakPolarHBondContact O-CG 3.46Å; S5-K9 PolarHBondContact O-N 2.82Å; I6-K9 PolarHBondContact O-N 3.38Å; K9-R13 WeakPolarHBondContact O-CB 3.29Å; K9-R13 PolarHBondContact O-N 3.15Å; K9-T264 PolarHBondContact NZ-O 3.04Å; K9-V266 PolarHBondContact NZ-O 3.39Å; K9-D268 IonicContact NZ-OD1 3.24Å; K9-D268 PolarHBondContact NZ-OD1 2.9Å; K9-D268 IonicContact NZ-OD2 2.72Å
10L98.4Very high95Very high0 Ų060 Ų600%031%0.308CS..Hα-helixtrans-67.8-47.1176.6-68.5176.4000110.9I6 F7 D8 E12 R13 H14 G138 I140 L232 L265I6-L10 HydrophobicContact CD1-CD1 4.23Å; I6-L10 HydrophobicContact CG1-CD1 3.69Å; I6-L10 HydrophobicContact CG1-CG 3.98Å; I6-L10 WeakPolarHBondContact O-CB 3.17Å; I6-L10 WeakPolarHBondContact O-CG 3.37Å; I6-L10 PolarHBondContact O-N 3.34Å; F7-L10 PolarHBondContact O-N 2.86Å; D8-L10 VanDerWaalsContact C-N 3.33Å; D8-L10 PolarHBondContact O-N 3.1Å; L10-E12 PolarHBondContact O-N 2.98Å; L10-R13 PolarHBondContact O-N 3.14Å; L10-H14 PolarHBondContact O-N 2.77Å; L10-H14 PolarHBondContact O-ND1 3.37Å; L10-G138 WeakPolarHBondContact CD1-O 3.39Å; L10-I140 HydrophobicContact CB-CD1 3.59Å; L10-I140 HydrophobicContact CB-CG1 3.83Å; L10-I140 HydrophobicContact CD1-CG1 4.06Å; L10-L232 HydrophobicContact CD1-CD1 3.95Å; L10-L265 HydrophobicContact CD2-CD1 4.25Å; L10-L265 HydrophobicContact CD2-CD2 4.11Å
11W98.1Very high94.8Very high4 Ų460.3 Ų60.32%0.01533%0.326CS..Hα-helixtrans-57.1-54.2-178.1-172.2-87.5000111.1F7 D8 R13 H14 V15 M26 I140 Q160 K162F7-W11 AromaticContact CE2-CE3 3.79Å; F7-W11 HydrophobicContact CE2-CE3 3.79Å; F7-W11 HydrophobicContact CE2-CZ3 4.42Å; F7-W11 HydrophobicContact CZ-CB 4.41Å; F7-W11 HydrophobicContact CZ-CD2 4.11Å; F7-W11 AromaticContact CZ-CE3 3.47Å; F7-W11 HydrophobicContact CZ-CE3 3.47Å; F7-W11 VanDerWaalsContact CZ-CE3 3.47Å; F7-W11 HydrophobicContact CZ-CZ3 4.06Å; F7-W11 VanDerWaalsContact O-CB 3.26Å; F7-W11 WeakPolarHBondContact O-CB 3.33Å; F7-W11 PolarHBondContact O-N 2.92Å; D8-W11 PolarHBondContact O-N 2.77Å; W11-R13 VanDerWaalsContact C-N 3.27Å; W11-R13 PolarHBondContact O-N 3.44Å; W11-H14 PolarHBondContact O-N 3.02Å; W11-V15 WeakPolarHBondContact O-CG2 3.31Å; W11-V15 PolarHBondContact O-N 2.87Å; W11-M26 HydrophobicContact CD2-CE 3.69Å; W11-M26 HydrophobicContact CD2-SD 4.47Å; W11-M26 HydrophobicContact CE3-CE 4.08Å; W11-M26 HydrophobicContact CG-CE 4.05Å; W11-M26 HydrophobicContact CH2-CE 4.47Å; W11-M26 HydrophobicContact CH2-CG 4.42Å; W11-M26 HydrophobicContact CH2-SD 4.3Å; W11-M26 HydrophobicContact CZ2-CE 4.09Å; W11-M26 HydrophobicContact CZ2-CG 4.46Å; W11-M26 HydrophobicContact CZ2-SD 3.78Å; W11-M26 HydrophobicContact CZ3-CE 4.46Å; W11-M26 VanDerWaalsContact O-CE 3.3Å; W11-M26 WeakPolarHBondContact O-CE 3.32Å; W11-I140 HydrophobicContact CB-CD1 4.26Å; W11-I140 HydrophobicContact CE3-CD1 4.11Å; W11-Q160 HydrophobicContact CH2-CB 3.6Å; W11-Q160 HydrophobicContact CZ2-CB 4.38Å; W11-Q160 HydrophobicContact CZ3-CB 4.39Å; W11-K162 HydrophobicContact CD2-CB 4.18Å; W11-K162 HydrophobicContact CD2-CD 4.27Å; W11-K162 HydrophobicContact CD2-CG 3.79Å; W11-K162 HydrophobicContact CE3-CG 4.3Å; W11-K162 HydrophobicContact CG-CD 4.02Å; W11-K162 HydrophobicContact CG-CG 4.05Å; W11-K162 VanDerWaalsContact CH2-CA 3.44Å; W11-K162 HydrophobicContact CH2-CB 4.09Å; W11-K162 VanDerWaalsContact CZ2-CA 3.4Å; W11-K162 HydrophobicContact CZ2-CB 3.54Å; W11-K162 HydrophobicContact CZ2-CG 4.12Å
12E96.9Very high96.1Very high94 Ų9455 Ų5544%0.43930%0.298SS..Hα-helixtrans-56.8-38.2-180-70.2173.9-176.100113.1K4 D8 L10 H14K4-E12 WeakPolarHBondContact CE-OE1 3.33Å; K4-E12 IonicContact NZ-OE1 3.51Å; K4-E12 PolarHBondContact NZ-OE1 3.08Å; K4-E12 IonicContact NZ-OE2 3.8Å; K4-E12 PolarHBondContact NZ-OE2 3.26Å; D8-E12 WeakPolarHBondContact O-CB 3.36Å; D8-E12 VanDerWaalsContact O-CG 3.3Å; D8-E12 WeakPolarHBondContact O-CG 3.46Å; D8-E12 PolarHBondContact O-N 2.68Å; L10-E12 PolarHBondContact O-N 2.98Å; E12-H14 PolarHBondContact O-N 3.37Å
13R97.1Very high96.6Very high130 Ų13055.6 Ų55.649%0.49130%0.301SS..Hα-helixtrans-62.5-26.7178.8179.3175.2175.9157.5-2.3113.3K9 L10 W11 D261K9-R13 WeakPolarHBondContact O-CB 3.29Å; K9-R13 PolarHBondContact O-N 3.15Å; L10-R13 PolarHBondContact O-N 3.14Å; W11-R13 VanDerWaalsContact C-N 3.27Å; W11-R13 PolarHBondContact O-N 3.44Å; R13-D261 IonicContact CZ-OD2 2.88Å; R13-D261 IonicContact NH1-OD1 3.63Å; R13-D261 PolarHBondContact NH1-OD1 3.22Å; R13-D261 IonicContact NH1-OD2 3.66Å; R13-D261 PolarHBondContact NH1-OD2 3.49Å; R13-D261 IonicContact NH2-OD2 3.96Å; R13-D261 PolarHBondContact NH2-OD2 3Å
14H98.4Very high96.8Very high6 Ų655.9 Ų55.93%0.02830%0.3CS..Hα-helixtrans-105.2-7.6-173.9-60.993000113.8L10 W11 E12 V16 M26 Y27 D29 G121 F123L10-H14 PolarHBondContact O-N 2.77Å; L10-H14 PolarHBondContact O-ND1 3.37Å; W11-H14 PolarHBondContact O-N 3.02Å; E12-H14 PolarHBondContact O-N 3.37Å; H14-V16 PolarHBondContact O-N 3.36Å; H14-M26 HydrophobicContact CB-CE 3.86Å; H14-M26 CarbonylContact O-C 3.52Å; H14-M26 WeakPolarHBondContact O-CA 3.41Å; H14-Y27 PolarHBondContact O-N 3.1Å; H14-D29 IonicContact CD2-OD2 3.81Å; H14-D29 PolarHBondContact CD2-OD2 3.11Å; H14-D29 IonicContact NE2-OD2 2.71Å; H14-D29 PolarHBondContact NE2-OD2 2.81Å; H14-G121 PolarHBondContact CE1-O 3.23Å; H14-G121 PolarHBondContact NE2-O 2.85Å; H14-F123 HydrophobicContact CB-CD2 3.93Å; H14-F123 AromaticContact CG-CD2 3.93Å
15V98.5Very high96.9Very high45 Ų4553.3 Ų53.327%0.27329%0.29SS..EExtended strand (participates in β ladder)trans-64.1119.9175.7176.60000109.6W11 Q24 M26W11-V15 WeakPolarHBondContact O-CG2 3.31Å; W11-V15 PolarHBondContact O-N 2.87Å; V15-Q24 HydrophobicContact CG1-CB 4.47Å; V15-Q24 HydrophobicContact CG2-CB 4.5Å; V15-M26 HydrophobicContact CG2-CE 3.79Å; V15-M26 HydrophobicContact CG2-SD 3.89Å
16V98.3Very high96.9Very high81 Ų8153.3 Ų53.349%0.49129%0.29SS..EExtended strand (participates in β ladder)trans-88.7-43.8171.2-179.90000110.4H14 L25H14-V16 PolarHBondContact O-N 3.36Å; V16-L25 HydrophobicContact CB-CB 4.38Å; V16-L25 HydrophobicContact CB-CD2 4.26Å; V16-L25 HydrophobicContact CB-CG 4.31Å; V16-L25 WeakPolarHBondContact CB-O 3.45Å; V16-L25 HydrophobicContact CG1-CD2 4.2Å; V16-L25 PolarHBondContact N-O 2.72Å
17T98.1Very high96.9Very high78 Ų7856.5 Ų56.548%0.47930%0.302SS..EExtended strand (participates in β ladder)trans-163167.7177.2-170.30000110.8Q24 L25 W159T17-Q24 WeakPolarHBondContact O-CA 3.18Å; T17-L25 HydrophobicContact CG2-CB 3.79Å; T17-L25 HydrophobicContact CG2-CD2 4.12Å; T17-L25 PolarHBondContact O-N 3.04Å; T17-W159 HydrophobicContact CG2-CH2 4.04Å
18G96.7Very high96.9Very high33 Ų3356.3 Ų56.334%0.3430%0.301SS..  trans105.7164.5-17900000113Q24G18-Q24 PolarHBondContact O-NE2 3.06Å; G18-Q24 VanDerWaalsContact O-NE2 3.12Å
19E93.2Very high97Very high148 Ų14857.5 Ų57.569%0.69231%0.308SS*.  trans-107.4151.4-174.5-60.6-174.117700111.4E22 Q24E19-E22 PolarHBondContact O-N 3.12Å; E19-Q24 VanDerWaalsContact O-CG 3.31Å; E19-Q24 WeakPolarHBondContact O-CG 3.39Å
20E89.3Confident97Very high143 Ų14356 Ų5667%0.66830%0.301SS*.THydrogen-bonded Turntrans-66.2136.6176.3-173.1165.5-147.600110.6E22 K162E20-E22 VanDerWaalsContact C-N 3.3Å; E20-K162 IonicContact OE1-NZ 3.64Å; E20-K162 PolarHBondContact OE1-NZ 3.35Å
21G91.3Very high97Very high67 Ų6756 Ų5669%0.69130%0.301SS*.THydrogen-bonded Turntrans91.1-17.9-172.700000114.1
22E95.5Very high97Very high128 Ų12855.8 Ų55.860%0.59830%0.301SS*.SBendtrans-108.4171.2169.9-66-144167.300111.1E19 E20 Q24E19-E22 PolarHBondContact O-N 3.12Å; E20-E22 VanDerWaalsContact C-N 3.3Å; E22-Q24 PolarHBondContact O-N 3.49Å
23P97Very high97.1Very high63 Ų6351.3 Ų51.341%0.40928%0.28SS..  trans-58.9130.3168.8-24.134.8000111.6W159 Q160 V161P23-W159 HydrophobicContact CB-CE3 4.03Å; P23-W159 VanDerWaalsContact O-CZ3 3.32Å; P23-W159 WeakPolarHBondContact O-CZ3 3.38Å; P23-Q160 CarbonylContact C-O 3.55Å; P23-Q160 WeakPolarHBondContact CA-O 3.48Å; P23-V161 HydrophobicContact CB-CG2 4.29Å; P23-V161 HydrophobicContact CG-CG2 3.87Å
24Q98.3Very high97.1Very high16 Ų1645.2 Ų45.28%0.07526%0.257CS..EExtended strand (participates in β ladder)trans-111144.1173.3-60.3-173.7-8000110.1V15 T17 G18 E19 E22 M26 W159 Q160V15-Q24 HydrophobicContact CG1-CB 4.47Å; V15-Q24 HydrophobicContact CG2-CB 4.5Å; T17-Q24 WeakPolarHBondContact O-CA 3.18Å; G18-Q24 PolarHBondContact O-NE2 3.06Å; G18-Q24 VanDerWaalsContact O-NE2 3.12Å; E19-Q24 VanDerWaalsContact O-CG 3.31Å; E19-Q24 WeakPolarHBondContact O-CG 3.39Å; E22-Q24 PolarHBondContact O-N 3.49Å; Q24-M26 HydrophobicContact CB-SD 3.89Å; Q24-W159 CarbonylContact O-C 3.58Å; Q24-W159 WeakPolarHBondContact O-CA 3.44Å; Q24-Q160 PolarHBondContact N-O 2.94Å; Q24-Q160 PolarHBondContact O-N 3.26Å
25L98.5Very high97Very high28 Ų2844.9 Ų44.915%0.14726%0.256CS..EExtended strand (participates in β ladder)trans-84.3116.5176.6-174.366.4000108.5V16 T17 C157 W159V16-L25 HydrophobicContact CB-CB 4.38Å; V16-L25 HydrophobicContact CB-CD2 4.26Å; V16-L25 HydrophobicContact CB-CG 4.31Å; V16-L25 WeakPolarHBondContact CB-O 3.45Å; V16-L25 HydrophobicContact CG1-CD2 4.2Å; V16-L25 PolarHBondContact N-O 2.72Å; T17-L25 HydrophobicContact CG2-CB 3.79Å; T17-L25 HydrophobicContact CG2-CD2 4.12Å; T17-L25 PolarHBondContact O-N 3.04Å; L25-C157 HydrophobicContact CD1-CB 3.54Å; L25-C157 HydrophobicContact CD2-CB 4.15Å; L25-C157 HydrophobicContact CG-CB 3.77Å; L25-W159 HydrophobicContact CB-CD2 4.15Å; L25-W159 HydrophobicContact CB-CE3 3.95Å; L25-W159 HydrophobicContact CB-CH2 3.8Å; L25-W159 HydrophobicContact CB-CZ2 3.99Å; L25-W159 HydrophobicContact CB-CZ3 3.77Å; L25-W159 HydrophobicContact CD1-CD2 3.99Å; L25-W159 HydrophobicContact CD1-CG 4.16Å; L25-W159 HydrophobicContact CD1-CZ2 4.24Å; L25-W159 HydrophobicContact CD2-CZ2 4.5Å; L25-W159 HydrophobicContact CG-CZ2 4.48Å; L25-W159 VanDerWaalsContact N-CE3 3.33Å; L25-W159 VanDerWaalsContact N-CZ3 3.3Å
26M98.6Very high96.9Very high0 Ų044.3 Ų44.30%025%0.252CS..EExtended strand (participates in β ladder)trans-102.8133.9-176.1-49.3-51.9-68.600110.4W11 H14 V15 Q24 F123 C157 I158 Q160W11-M26 HydrophobicContact CD2-CE 3.69Å; W11-M26 HydrophobicContact CD2-SD 4.47Å; W11-M26 HydrophobicContact CE3-CE 4.08Å; W11-M26 HydrophobicContact CG-CE 4.05Å; W11-M26 HydrophobicContact CH2-CE 4.47Å; W11-M26 HydrophobicContact CH2-CG 4.42Å; W11-M26 HydrophobicContact CH2-SD 4.3Å; W11-M26 HydrophobicContact CZ2-CE 4.09Å; W11-M26 HydrophobicContact CZ2-CG 4.46Å; W11-M26 HydrophobicContact CZ2-SD 3.78Å; W11-M26 HydrophobicContact CZ3-CE 4.46Å; W11-M26 VanDerWaalsContact O-CE 3.3Å; W11-M26 WeakPolarHBondContact O-CE 3.32Å; H14-M26 HydrophobicContact CB-CE 3.86Å; H14-M26 CarbonylContact O-C 3.52Å; H14-M26 WeakPolarHBondContact O-CA 3.41Å; V15-M26 HydrophobicContact CG2-CE 3.79Å; V15-M26 HydrophobicContact CG2-SD 3.89Å; Q24-M26 HydrophobicContact CB-SD 3.89Å; M26-F123 HydrophobicContact CB-CD2 4.33Å; M26-F123 HydrophobicContact CB-CE1 4.28Å; M26-F123 HydrophobicContact CB-CE2 3.67Å; M26-F123 HydrophobicContact CB-CZ 3.62Å; M26-F123 HydrophobicContact CE-CE2 4.02Å; M26-F123 HydrophobicContact CG-CE2 3.93Å; M26-F123 HydrophobicContact CG-CZ 3.94Å; M26-C157 CarbonylContact O-C 3.49Å; M26-C157 WeakPolarHBondContact O-CA 3.44Å; M26-C157 WeakPolarHBondContact O-CB 3.27Å; M26-I158 HydrophobicContact CB-CG2 4.27Å; M26-I158 PolarHBondContact N-O 2.89Å; M26-I158 PolarHBondContact O-N 2.55Å; M26-Q160 HydrophobicContact CG-CB 3.96Å; M26-Q160 HydrophobicContact CG-CG 4.17Å
27Y98.8Very high96.7Very high66 Ų6641.7 Ų41.726%0.25924%0.236SC..EExtended strand (participates in β ladder)trans-75137.9170.2-172.3-101.4000110.7H14 R54 L57 F123 Q156H14-Y27 PolarHBondContact O-N 3.1Å; Y27-R54 PolarHBondContact OH-NH1 3.09Å; Y27-L57 WeakPolarHBondContact OH-CD1 3.43Å; Y27-F123 VanDerWaalsContact O-CB 3.31Å; Y27-F123 WeakPolarHBondContact O-CB 3.26Å; Y27-F123 WeakPolarHBondContact O-CG 3.39Å; Y27-Q156 HydrophobicContact CE2-CB 4.22Å; Y27-Q156 HydrophobicContact CE2-CG 3.91Å
28V98.8Very high96.7Very high0 Ų038 Ų380%021%0.213CC..  trans-104.9119.2-179.9177.20000109.9Q30 H31 F123 V125 V152 Q156 I158V28-Q30 WeakPolarHBondContact CG1-O 3.43Å; V28-H31 HydrophobicContact CG1-CB 4.46Å; V28-F123 HydrophobicContact CG2-CD1 4.09Å; V28-F123 HydrophobicContact CG2-CE1 4.34Å; V28-V125 HydrophobicContact CG1-CG2 3.61Å; V28-V125 HydrophobicContact CG2-CG1 4.47Å; V28-V125 HydrophobicContact CG2-CG2 4.21Å; V28-V152 HydrophobicContact CB-CG1 4.22Å; V28-V152 HydrophobicContact CG1-CG1 4.1Å; V28-V152 HydrophobicContact CG2-CG1 4.19Å; V28-V152 HydrophobicContact CG2-CG2 4.24Å; V28-Q156 PolarHBondContact N-O 3.21Å; V28-Q156 WeakPolarHBondContact O-CG 3.39Å; V28-Q156 PolarHBondContact O-NE2 3.37Å; V28-I158 HydrophobicContact CG2-CB 4.46Å; V28-I158 HydrophobicContact CG2-CG2 3.89Å
29D98.6Very high96.7Very high38 Ų3837.2 Ų37.220%0.20320%0.202CC..SBendtrans-84.1-24.4177.9-57.9-76.4000113.7H14 K122 F123H14-D29 IonicContact CD2-OD2 3.81Å; H14-D29 PolarHBondContact CD2-OD2 3.11Å; H14-D29 IonicContact NE2-OD2 2.71Å; H14-D29 PolarHBondContact NE2-OD2 2.81Å; D29-K122 HydrophobicContact CB-CB 4.05Å; D29-K122 HydrophobicContact CB-CD 4.14Å; D29-K122 HydrophobicContact CB-CG 3.91Å; D29-K122 WeakPolarHBondContact OD2-CA 3.47Å; D29-F123 PolarHBondContact N-O 3.02Å; D29-F123 PolarHBondContact OD2-N 2.83Å
30Q98.6Very high96.8Very high7 Ų735.3 Ų35.33%0.03319%0.194CC..EExtended strand (participates in β ladder)trans-147.9124.3179.9-172.66666.600110.6V28 Y32 L57 K122 F123 V124 V125V28-Q30 WeakPolarHBondContact CG1-O 3.43Å; Q30-Y32 HydrophobicContact CG-CD2 4.17Å; Q30-Y32 HydrophobicContact CG-CE1 3.98Å; Q30-Y32 HydrophobicContact CG-CE2 3.6Å; Q30-Y32 VanDerWaalsContact CG-CZ 3.48Å; Q30-L57 PolarHBondContact NE2-O 3.46Å; Q30-K122 HydrophobicContact CB-CD 4.45Å; Q30-F123 PolarHBondContact N-O 3.47Å; Q30-V124 HydrophobicContact CB-CG1 4.4Å; Q30-V124 HydrophobicContact CB-CG2 4.22Å; Q30-V124 WeakPolarHBondContact O-CA 3.41Å; Q30-V125 PolarHBondContact O-N 3.44Å
31H98.7Very high97.2Very high0 Ų028.5 Ų28.50%016%0.162CC..EExtended strand (participates in β ladder)trans-111.5119.2172.2-173.7-166.9000108.8V28 L57 T58 F59 V125 V152 F153V28-H31 HydrophobicContact CG1-CB 4.46Å; H31-L57 PolarHBondContact N-O 3.39Å; H31-T58 CarbonylContact O-C 3.57Å; H31-T58 VanDerWaalsContact O-CA 3.27Å; H31-T58 WeakPolarHBondContact O-CA 3.44Å; H31-F59 PolarHBondContact O-N 2.98Å; H31-V125 WeakPolarHBondContact CA-O 3.48Å; H31-V125 HydrophobicContact CB-CG2 4.48Å; H31-V125 PolarHBondContact CD2-O 3.14Å; H31-V152 HydrophobicContact CB-CG1 4.08Å; H31-F153 AromaticContact CE1-CD1 3.49Å; H31-F153 VanDerWaalsContact CE1-CD1 3.49Å; H31-F153 WeakPolarHBondContact CE1-CD1 3.26Å; H31-F153 AromaticContact CE1-CE1 3.38Å; H31-F153 WeakPolarHBondContact CE1-CE1 3.39Å; H31-F153 AromaticContact ND1-CD1 3.48Å; H31-F153 WeakPolarHBondContact ND1-CD1 3.36Å; H31-F153 AromaticContact ND1-CE1 3.51Å
32Y98.6Very high97.6Very high0 Ų025.3 Ų25.30%013%0.129CC..EExtended strand (participates in β ladder)trans-96.6146.7169.9-63.8-70.5000110.2Q30 F59 V108 G112 R117 S118 V124 V125 C126 H134Q30-Y32 HydrophobicContact CG-CD2 4.17Å; Q30-Y32 HydrophobicContact CG-CE1 3.98Å; Q30-Y32 HydrophobicContact CG-CE2 3.6Å; Q30-Y32 VanDerWaalsContact CG-CZ 3.48Å; Y32-F59 WeakPolarHBondContact CA-O 3.36Å; Y32-F59 HydrophobicContact CD1-CB 4.01Å; Y32-F59 HydrophobicContact CD1-CD1 4.12Å; Y32-F59 HydrophobicContact CE1-CB 4.16Å; Y32-F59 HydrophobicContact CE1-CD1 4.19Å; Y32-V108 HydrophobicContact CG-CG2 4.39Å; Y32-G112 WeakPolarHBondContact OH-CA 3.25Å; Y32-R117 HydrophobicContact CE1-CB 4.34Å; Y32-R117 WeakPolarHBondContact OH-CB 3.45Å; Y32-S118 PolarHBondContact OH-N 3.46Å; Y32-V124 HydrophobicContact CD2-CG1 3.64Å; Y32-V124 HydrophobicContact CE2-CG1 3.47Å; Y32-V124 VanDerWaalsContact CE2-CG1 3.47Å; Y32-V125 PolarHBondContact N-O 3.19Å; Y32-C126 VanDerWaalsContact C-SG 3.53Å; Y32-C126 WeakPolarHBondContact O-CA 3.32Å; Y32-C126 PolarHBondContact O-SG 3.4Å; Y32-H134 AromaticContact CD2-NE2 3.72Å; Y32-H134 AromaticContact CE2-CE1 3.46Å; Y32-H134 VanDerWaalsContact CE2-CE1 3.46Å; Y32-H134 WeakPolarHBondContact CE2-CE1 3.25Å; Y32-H134 AromaticContact CE2-ND1 3.96Å; Y32-H134 AromaticContact CE2-NE2 3.58Å; Y32-H134 AromaticContact CZ-CE1 3.99Å
33I98.4Very high97.6Very high1 Ų123.5 Ų23.51%0.00512%0.12CC..EExtended strand (participates in β ladder)trans-139153.3179.263174.8000111.3F42 T58 F59 G60 T61 L86 V90 I95 F153I33-F42 HydrophobicContact CD1-CE2 3.76Å; I33-F42 HydrophobicContact CD1-CZ 3.59Å; I33-T58 HydrophobicContact CD1-CG2 3.87Å; I33-T58 HydrophobicContact CG1-CG2 4.23Å; I33-T58 HydrophobicContact CG2-CG2 4.21Å; I33-F59 PolarHBondContact N-O 3.37Å; I33-G60 CarbonylContact O-C 3.58Å; I33-G60 VanDerWaalsContact O-CA 3.3Å; I33-G60 WeakPolarHBondContact O-CA 3.05Å; I33-T61 PolarHBondContact O-N 2.69Å; I33-L86 HydrophobicContact CD1-CD1 4.27Å; I33-L86 HydrophobicContact CG1-CD1 4.49Å; I33-V90 HydrophobicContact CD1-CG1 4.34Å; I33-I95 HydrophobicContact CD1-CD1 4.28Å; I33-I95 HydrophobicContact CD1-CG2 4.39Å; I33-F153 HydrophobicContact CD1-CE1 4.26Å; I33-F153 HydrophobicContact CD1-CZ 4.02Å; I33-F153 HydrophobicContact CG2-CE1 3.73Å; I33-F153 HydrophobicContact CG2-CZ 3.71Å
34H97.4Very high97.7Very high1 Ų121.2 Ų21.21%0.00511%0.108CC..  trans-143.3175.5178.660.7103.9000110.5V36 T37 S38 T61 H64 G127H34-V36 VanDerWaalsContact C-N 3.26Å; H34-V36 PolarHBondContact O-N 3.47Å; H34-T37 PolarHBondContact CE1-OG1 3.05Å; H34-T37 PolarHBondContact NE2-OG1 3.18Å; H34-S38 WeakPolarHBondContact O-CB 3.47Å; H34-S38 PolarHBondContact O-N 3.37Å; H34-S38 PolarHBondContact O-OG 2.77Å; H34-T61 WeakPolarHBondContact CA-O 3.09Å; H34-H64 AromaticContact CE1-CE1 3.52Å; H34-H64 AromaticContact CE1-NE2 3.52Å; H34-H64 AromaticContact CG-CE1 3.82Å; H34-H64 AromaticContact ND1-CE1 3.26Å; H34-H64 PolarHBondContact ND1-CE1 3.15Å; H34-H64 VanDerWaalsContact ND1-CE1 3.26Å; H34-H64 AromaticContact ND1-CG 3.97Å; H34-H64 AromaticContact ND1-ND1 3.43Å; H34-H64 PolarHBondContact ND1-ND1 3.28Å; H34-H64 AromaticContact ND1-NE2 3.64Å; H34-G127 VanDerWaalsContact NE2-C 3.34Å; H34-G127 PolarHBondContact NE2-O 2.9Å
35E96.3Very high97.7Very high0 Ų020.5 Ų20.50%011%0.105CC..THydrogen-bonded Turntrans-74-12.4-165.175.2-81.9-167.600114.9P39 T62 D63 H64 N65 Q82 I83 L86E35-P39 WeakPolarHBondContact O-CD 3.44Å; E35-P39 WeakPolarHBondContact O-CG 3.33Å; E35-T62 HydrophobicContact CB-CG2 4.45Å; E35-T62 HydrophobicContact CG-CG2 4.24Å; E35-T62 WeakPolarHBondContact OE2-CA 3.39Å; E35-D63 PolarHBondContact OE2-N 3.37Å; E35-H64 WeakPolarHBondContact OE1-CA 3.46Å; E35-H64 VanDerWaalsContact OE1-CB 3.31Å; E35-H64 WeakPolarHBondContact OE1-CB 3.23Å; E35-H64 PolarHBondContact OE1-N 3.47Å; E35-N65 HydrophobicContact CG-CB 4.35Å; E35-N65 WeakPolarHBondContact CG-ND2 3.23Å; E35-N65 PolarHBondContact OE1-N 3.36Å; E35-N65 PolarHBondContact OE1-ND2 3.45Å; E35-Q82 HydrophobicContact CB-CB 4.29Å; E35-Q82 HydrophobicContact CG-CB 4.1Å; E35-Q82 WeakPolarHBondContact O-CB 3.31Å; E35-I83 HydrophobicContact CG-CG1 4.13Å; E35-L86 HydrophobicContact CB-CB 3.89Å; E35-L86 HydrophobicContact CB-CD2 3.98Å
36V95.5Very high97.6Very high32 Ų3223.2 Ų23.219%0.19411%0.113CC..THydrogen-bonded Turntrans-88.9-47.7-174.3-1790000111.5H34 H64 M406H34-V36 VanDerWaalsContact C-N 3.26Å; H34-V36 PolarHBondContact O-N 3.47Å; V36-H64 HydrophobicContact CG2-CB 3.54Å; V36-M406 HydrophobicContact CG1-CE 4.27Å; V36-M406 HydrophobicContact CG2-CE 3.88Å; V36-M406 HydrophobicContact CG2-SD 4.32Å
37T94.7Very high97.6Very high26 Ų2629 Ų2916%0.1614%0.144CC..THydrogen-bonded Turntrans-104-19.9-167.654.50000114.4H34 G127 T146H34-T37 PolarHBondContact CE1-OG1 3.05Å; H34-T37 PolarHBondContact NE2-OG1 3.18Å; T37-G127 VanDerWaalsContact CG2-O 3.26Å; T37-G127 WeakPolarHBondContact CG2-O 3.31Å; T37-T146 PolarHBondContact O-OG1 3.42Å
38S97.4Very high97.5Very high0 Ų028.2 Ų28.20%015%0.151CC..Hα-helixtrans-83.9-26.7-178.5720000116.4H34 Q40 A41 F42H34-S38 WeakPolarHBondContact O-CB 3.47Å; H34-S38 PolarHBondContact O-N 3.37Å; H34-S38 PolarHBondContact O-OG 2.77Å; S38-Q40 PolarHBondContact O-N 2.86Å; S38-A41 PolarHBondContact O-N 3.01Å; S38-A41 VanDerWaalsContact O-N 3.17Å; S38-F42 WeakPolarHBondContact O-CD2 3.42Å; S38-F42 PolarHBondContact O-N 3.04Å
39P96.4Very high97.5Very high17 Ų1731.6 Ų31.611%0.1119%0.186CC..Hα-helixtrans-55-45.9-175.6-30.737.4000114.6E35 F42 Q43 T85E35-P39 WeakPolarHBondContact O-CD 3.44Å; E35-P39 WeakPolarHBondContact O-CG 3.33Å; P39-F42 PolarHBondContact O-N 3.39Å; P39-Q43 PolarHBondContact O-N 3.49Å; P39-T85 HydrophobicContact CB-CG2 3.86Å; P39-T85 HydrophobicContact CG-CG2 4.31Å
40Q96.2Very high97.4Very high109 Ų10936.1 Ų36.151%0.50920%0.201SC..Hα-helixtrans-66.7-39.3-179.7-6780.1-1.900111.3S38 F42 Q43 G44 T146S38-Q40 PolarHBondContact O-N 2.86Å; Q40-F42 VanDerWaalsContact C-N 3.34Å; Q40-F42 PolarHBondContact O-N 3.38Å; Q40-Q43 WeakPolarHBondContact O-CB 3.45Å; Q40-Q43 PolarHBondContact O-N 2.86Å; Q40-Q43 VanDerWaalsContact O-N 3.14Å; Q40-G44 PolarHBondContact O-N 2.9Å; Q40-T146 HydrophobicContact CB-CG2 3.79Å
41A97.9Very high97.3Very high0 Ų044.4 Ų44.40%024%0.236CC..Hα-helixtrans-62.2-40.917600000111.8S38 Q43 G44 L45 T146 V149 E150 F153S38-A41 PolarHBondContact O-N 3.01Å; S38-A41 VanDerWaalsContact O-N 3.17Å; A41-Q43 VanDerWaalsContact C-N 3.34Å; A41-Q43 PolarHBondContact O-N 2.99Å; A41-G44 PolarHBondContact O-N 2.83Å; A41-L45 WeakPolarHBondContact O-CG 3.22Å; A41-L45 PolarHBondContact O-N 2.68Å; A41-T146 HydrophobicContact CB-CG2 4.49Å; A41-V149 HydrophobicContact CB-CB 4.11Å; A41-V149 HydrophobicContact CB-CG1 3.64Å; A41-E150 HydrophobicContact CB-CB 3.81Å; A41-F153 HydrophobicContact CB-CD2 3.91Å; A41-F153 HydrophobicContact CB-CE2 3.75Å
42F98.3Very high97.3Very high0 Ų044.9 Ų44.90%024%0.239CC..Hα-helixtrans-64.3-37.8172.9-77.7-67.9000112.9I33 S38 P39 Q40 L45 R46 V52 N89 F93 I95 F153I33-F42 HydrophobicContact CD1-CE2 3.76Å; I33-F42 HydrophobicContact CD1-CZ 3.59Å; S38-F42 WeakPolarHBondContact O-CD2 3.42Å; S38-F42 PolarHBondContact O-N 3.04Å; P39-F42 PolarHBondContact O-N 3.39Å; Q40-F42 VanDerWaalsContact C-N 3.34Å; Q40-F42 PolarHBondContact O-N 3.38Å; F42-L45 HydrophobicContact CD1-CD1 4.49Å; F42-L45 PolarHBondContact O-N 2.98Å; F42-R46 PolarHBondContact O-N 3.01Å; F42-R46 VanDerWaalsContact O-N 3.17Å; F42-V52 HydrophobicContact CE1-CG2 4Å; F42-N89 HydrophobicContact CB-CB 4.36Å; F42-N89 HydrophobicContact CD1-CB 4.18Å; F42-N89 HydrophobicContact CD2-CB 3.51Å; F42-N89 VanDerWaalsContact CD2-ND2 3.26Å; F42-N89 WeakPolarHBondContact CD2-ND2 3.39Å; F42-N89 HydrophobicContact CE1-CB 4.3Å; F42-N89 HydrophobicContact CE2-CB 3.65Å; F42-N89 HydrophobicContact CG-CB 3.77Å; F42-N89 HydrophobicContact CZ-CB 4.05Å; F42-F93 HydrophobicContact CB-CE2 4.24Å; F42-F93 AromaticContact CD1-CD2 3.41Å; F42-F93 HydrophobicContact CD1-CD2 3.41Å; F42-F93 VanDerWaalsContact CD1-CD2 3.41Å; F42-F93 AromaticContact CD1-CE2 3.46Å; F42-F93 HydrophobicContact CD1-CE2 3.46Å; F42-F93 VanDerWaalsContact CD1-CE2 3.46Å; F42-F93 AromaticContact CD1-CG 3.97Å; F42-F93 HydrophobicContact CD1-CG 3.97Å; F42-F93 HydrophobicContact CD1-CZ 4.06Å; F42-F93 HydrophobicContact CE1-CB 4.1Å; F42-F93 AromaticContact CE1-CD2 3.66Å; F42-F93 HydrophobicContact CE1-CD2 3.66Å; F42-F93 HydrophobicContact CE1-CE2 4.19Å; F42-F93 AromaticContact CE1-CG 3.88Å; F42-F93 HydrophobicContact CE1-CG 3.88Å; F42-F93 HydrophobicContact CG-CD2 4.4Å; F42-F93 HydrophobicContact CG-CE2 4.23Å; F42-I95 HydrophobicContact CE1-CD1 3.67Å; F42-I95 HydrophobicContact CZ-CD1 3.58Å; F42-F153 HydrophobicContact CD1-CE2 4.03Å; F42-F153 HydrophobicContact CD1-CZ 4.4Å; F42-F153 HydrophobicContact CD2-CE2 4.02Å; F42-F153 HydrophobicContact CD2-CZ 4.23Å; F42-F153 HydrophobicContact CE1-CE1 4.45Å; F42-F153 AromaticContact CE1-CE2 3.96Å; F42-F153 HydrophobicContact CE1-CE2 3.96Å; F42-F153 AromaticContact CE1-CZ 3.87Å; F42-F153 HydrophobicContact CE1-CZ 3.87Å; F42-F153 AromaticContact CE2-CE2 3.94Å; F42-F153 HydrophobicContact CE2-CE2 3.94Å; F42-F153 AromaticContact CE2-CZ 3.68Å; F42-F153 HydrophobicContact CE2-CZ 3.68Å; F42-F153 HydrophobicContact CG-CE2 4.07Å; F42-F153 HydrophobicContact CZ-CE1 4.19Å; F42-F153 AromaticContact CZ-CE2 3.91Å; F42-F153 HydrophobicContact CZ-CE2 3.91Å; F42-F153 AromaticContact CZ-CZ 3.48Å; F42-F153 HydrophobicContact CZ-CZ 3.48Å; F42-F153 VanDerWaalsContact CZ-CZ 3.48Å
43Q97.3Very high97.3Very high90 Ų9052.9 Ų52.942%0.42127%0.269SS..Hα-helixtrans-63.8-44.5176.2-170.758.647.400111.1P39 Q40 A41 L45 R46 D47P39-Q43 PolarHBondContact O-N 3.49Å; Q40-Q43 WeakPolarHBondContact O-CB 3.45Å; Q40-Q43 PolarHBondContact O-N 2.86Å; Q40-Q43 VanDerWaalsContact O-N 3.14Å; A41-Q43 VanDerWaalsContact C-N 3.34Å; A41-Q43 PolarHBondContact O-N 2.99Å; Q43-L45 VanDerWaalsContact C-N 3.29Å; Q43-L45 PolarHBondContact O-N 3.45Å; Q43-R46 WeakPolarHBondContact O-CB 3.46Å; Q43-R46 PolarHBondContact O-N 3.26Å; Q43-D47 PolarHBondContact NE2-OD1 3.5Å; Q43-D47 VanDerWaalsContact O-CG 3.29Å; Q43-D47 PolarHBondContact O-N 3.22Å
44G97.7Very high97.3Very high15 Ų1556.5 Ų56.516%0.15528%0.283CS..Hα-helixtrans-56.8-40175.600000113.2Q40 A41 D47 A48Q40-G44 PolarHBondContact O-N 2.9Å; A41-G44 PolarHBondContact O-N 2.83Å; G44-D47 PolarHBondContact O-N 3.03Å; G44-A48 WeakPolarHBondContact O-CB 3.41Å; G44-A48 PolarHBondContact O-N 2.86Å
45L98.1Very high97.3Very high0 Ų058.3 Ų58.30%030%0.295CS..Hα-helixtrans-61.4-45.4172.4-62.2-179.7000112.4A41 F42 Q43 A48 G49 R50 V52 F93 E150 F153 A154A41-L45 WeakPolarHBondContact O-CG 3.22Å; A41-L45 PolarHBondContact O-N 2.68Å; F42-L45 HydrophobicContact CD1-CD1 4.49Å; F42-L45 PolarHBondContact O-N 2.98Å; Q43-L45 VanDerWaalsContact C-N 3.29Å; Q43-L45 PolarHBondContact O-N 3.45Å; L45-A48 CarbonylContact O-C 3.57Å; L45-A48 PolarHBondContact O-N 2.81Å; L45-G49 PolarHBondContact O-N 3.21Å; L45-R50 HydrophobicContact CB-CB 4.35Å; L45-R50 HydrophobicContact CD2-CB 4Å; L45-R50 PolarHBondContact O-N 3.21Å; L45-V52 HydrophobicContact CD1-CG2 3.63Å; L45-F93 HydrophobicContact CB-CE1 4.35Å; L45-F93 HydrophobicContact CB-CZ 4.27Å; L45-F93 HydrophobicContact CD1-CE1 4.08Å; L45-F93 HydrophobicContact CD1-CZ 4.41Å; L45-E150 HydrophobicContact CD2-CG 4.05Å; L45-E150 HydrophobicContact CG-CG 4.44Å; L45-F153 HydrophobicContact CD1-CB 3.66Å; L45-F153 HydrophobicContact CD1-CD2 3.91Å; L45-F153 HydrophobicContact CD1-CG 4.09Å; L45-F153 HydrophobicContact CD2-CB 4.22Å; L45-F153 HydrophobicContact CG-CB 4.36Å; L45-A154 HydrophobicContact CD2-CB 4.07Å
46R97.8Very high97.4Very high85 Ų8563.4 Ų63.432%0.32132%0.322SS..Hα-helixtrans-62-47179.2-69.8-173.4-176.993.8-7111F42 Q43 A48 G49 N89 D92 F93F42-R46 PolarHBondContact O-N 3.01Å; F42-R46 VanDerWaalsContact O-N 3.17Å; Q43-R46 WeakPolarHBondContact O-CB 3.46Å; Q43-R46 PolarHBondContact O-N 3.26Å; R46-A48 VanDerWaalsContact C-N 3.26Å; R46-A48 PolarHBondContact O-N 3.2Å; R46-G49 PolarHBondContact O-N 2.99Å; R46-N89 VanDerWaalsContact CZ-OD1 3.27Å; R46-N89 PolarHBondContact NH1-OD1 2.95Å; R46-N89 PolarHBondContact NH2-OD1 2.61Å; R46-D92 IonicContact CZ-OD2 2.75Å; R46-D92 IonicContact NH2-OD2 2.84Å; R46-D92 PolarHBondContact NH2-OD2 3.03Å; R46-F93 HydrophobicContact CG-CE2 4.33Å; R46-F93 HydrophobicContact CG-CZ 3.92Å
47D97.9Very high97.5Very high122 Ų12263.3 Ų63.365%0.65232%0.32SS*.Hα-helixtrans-62-36.8-179.4-64-16.8000111.5Q43 G44 G49Q43-D47 PolarHBondContact NE2-OD1 3.5Å; Q43-D47 VanDerWaalsContact O-CG 3.29Å; Q43-D47 PolarHBondContact O-N 3.22Å; G44-D47 PolarHBondContact O-N 3.03Å; D47-G49 VanDerWaalsContact C-N 3.33Å
48A97.6Very high97.7Very high50 Ų5062.3 Ų62.341%0.41331%0.314SS..THydrogen-bonded Turntrans-84-0175.800000114.4G44 L45 R46 R50G44-A48 WeakPolarHBondContact O-CB 3.41Å; G44-A48 PolarHBondContact O-N 2.86Å; L45-A48 CarbonylContact O-C 3.57Å; L45-A48 PolarHBondContact O-N 2.81Å; R46-A48 VanDerWaalsContact C-N 3.26Å; R46-A48 PolarHBondContact O-N 3.2Å; A48-R50 VanDerWaalsContact C-N 3.29Å; A48-R50 HydrophobicContact CB-CG 3.97Å; A48-R50 PolarHBondContact O-N 3.24Å
49G97.4Very high97.7Very high71 Ų7162.3 Ų62.373%0.73231%0.314SS*.THydrogen-bonded Turntrans64.927.6-176.700000114.4L45 R46 D47L45-G49 PolarHBondContact O-N 3.21Å; R46-G49 PolarHBondContact O-N 2.99Å; D47-G49 VanDerWaalsContact C-N 3.33Å
50R97.4Very high97.8Very high133 Ų13361.5 Ų61.550%0.50231%0.309SS..  trans-98.6156.6-177.3-63.7177.7-173.1141.41112L45 A48 E150L45-R50 HydrophobicContact CB-CB 4.35Å; L45-R50 HydrophobicContact CD2-CB 4Å; L45-R50 PolarHBondContact O-N 3.21Å; A48-R50 VanDerWaalsContact C-N 3.29Å; A48-R50 HydrophobicContact CB-CG 3.97Å; A48-R50 PolarHBondContact O-N 3.24Å; R50-E150 IonicContact NH1-OE1 2.73Å
51K97.1Very high97.9Very high181 Ų18156.3 Ų56.379%0.78729%0.285SS*.  trans-104.9161.7169.2-63-176.3179.3-177.70109.9R53K51-R53 PolarHBondContact O-N 2.69Å
52V98.4Very high97.8Very high9 Ų956.4 Ų56.46%0.05529%0.285CS..  trans-67.8127.5165.4175.60000108.6F42 L45 P55 F93 I95 F153F42-V52 HydrophobicContact CE1-CG2 4Å; L45-V52 HydrophobicContact CD1-CG2 3.63Å; V52-P55 HydrophobicContact CB-CG 4.27Å; V52-P55 HydrophobicContact CG1-CG 4.19Å; V52-F93 HydrophobicContact CB-CD1 4.29Å; V52-F93 HydrophobicContact CG2-CB 4.08Å; V52-F93 HydrophobicContact CG2-CD1 3.57Å; V52-F93 HydrophobicContact CG2-CE1 4.2Å; V52-F93 HydrophobicContact CG2-CG 3.98Å; V52-I95 HydrophobicContact CG1-CD1 4.45Å; V52-I95 HydrophobicContact CG2-CD1 4.19Å; V52-F153 CarbonylContact C-O 3.37Å; V52-F153 WeakPolarHBondContact CA-O 3.32Å; V52-F153 HydrophobicContact CG1-CD1 4.23Å; V52-F153 HydrophobicContact CG2-CB 4.27Å; V52-F153 HydrophobicContact CG2-CD1 4.24Å; V52-F153 HydrophobicContact CG2-CG 4.24Å
53R98.1Very high97.7Very high168 Ų16856.4 Ų56.463%0.63429%0.285SS*.SBendtrans-68.3-41.6-172.7-178.657.3178-108.7-0.1112.8K51 F153 Q156K51-R53 PolarHBondContact O-N 2.69Å; R53-F153 WeakPolarHBondContact CB-O 3.34Å; R53-F153 PolarHBondContact N-O 2.86Å; R53-Q156 HydrophobicContact CG-CB 4.27Å
54R98.3Very high97.6Very high78 Ų7852.6 Ų52.629%0.29427%0.267SS..  trans-134.178.8177.6-63.2-63.7-63.3-77.4-4.2111.5Y27 D56 L57 T58 Q156Y27-R54 PolarHBondContact OH-NH1 3.09Å; R54-D56 WeakPolarHBondContact CA-OD1 3.42Å; R54-D56 IonicContact CZ-OD1 3.28Å; R54-D56 IonicContact CZ-OD2 2.81Å; R54-D56 IonicContact NE-OD1 2.59Å; R54-D56 PolarHBondContact NE-OD1 2.73Å; R54-D56 IonicContact NE-OD2 2.9Å; R54-D56 PolarHBondContact NE-OD2 3.34Å; R54-D56 IonicContact NH2-OD1 2.98Å; R54-D56 IonicContact NH2-OD2 3.1Å; R54-D56 PolarHBondContact NH2-OD2 2.79Å; R54-D56 PolarHBondContact O-N 3.44Å; R54-L57 HydrophobicContact CB-CB 3.92Å; R54-L57 HydrophobicContact CB-CD1 4.13Å; R54-L57 HydrophobicContact CB-CG 4Å; R54-L57 HydrophobicContact CG-CD1 4.19Å; R54-L57 PolarHBondContact O-N 3.19Å; R54-T58 PolarHBondContact O-N 3.35Å; R54-T58 PolarHBondContact O-OG1 3.15Å; R54-Q156 HydrophobicContact CB-CG 4.17Å; R54-Q156 HydrophobicContact CG-CB 4.11Å; R54-Q156 HydrophobicContact CG-CG 3.84Å
55P98.3Very high97.5Very high38 Ų3852 Ų5225%0.24726%0.26CS..G310 helixtrans-57.6-29.1173.9-21.433.1000112.2V52 L57 T58 G94 I95V52-P55 HydrophobicContact CB-CG 4.27Å; V52-P55 HydrophobicContact CG1-CG 4.19Å; P55-L57 VanDerWaalsContact C-N 3.33Å; P55-L57 PolarHBondContact O-N 3.34Å; P55-T58 PolarHBondContact O-N 2.86Å; P55-T58 VanDerWaalsContact O-O 3.1Å; P55-G94 WeakPolarHBondContact CB-O 3.29Å; P55-I95 HydrophobicContact CB-CG1 4.08Å
56D97.7Very high97.3Very high107 Ų10752 Ų5257%0.57226%0.26SS*.G310 helixtrans-72-21.2177.964.3-55.7000114.2R54R54-D56 WeakPolarHBondContact CA-OD1 3.42Å; R54-D56 IonicContact CZ-OD1 3.28Å; R54-D56 IonicContact CZ-OD2 2.81Å; R54-D56 IonicContact NE-OD1 2.59Å; R54-D56 PolarHBondContact NE-OD1 2.73Å; R54-D56 IonicContact NE-OD2 2.9Å; R54-D56 PolarHBondContact NE-OD2 3.34Å; R54-D56 IonicContact NH2-OD1 2.98Å; R54-D56 IonicContact NH2-OD2 3.1Å; R54-D56 PolarHBondContact NH2-OD2 2.79Å; R54-D56 PolarHBondContact O-N 3.44Å
57L98Very high97.2Very high31 Ų3148.3 Ų48.316%0.16225%0.248CC..G310 helixtrans-102.26.6173.5-57.2-175.2000112.6Y27 Q30 H31 R54 P55 Q156Y27-L57 WeakPolarHBondContact OH-CD1 3.43Å; Q30-L57 PolarHBondContact NE2-O 3.46Å; H31-L57 PolarHBondContact N-O 3.39Å; R54-L57 HydrophobicContact CB-CB 3.92Å; R54-L57 HydrophobicContact CB-CD1 4.13Å; R54-L57 HydrophobicContact CB-CG 4Å; R54-L57 HydrophobicContact CG-CD1 4.19Å; R54-L57 PolarHBondContact O-N 3.19Å; P55-L57 VanDerWaalsContact C-N 3.33Å; P55-L57 PolarHBondContact O-N 3.34Å; L57-Q156 HydrophobicContact CD1-CG 4.34Å
58T98.5Very high97.1Very high4 Ų442.6 Ų42.63%0.02522%0.217CC..EExtended strand (participates in β ladder)trans-108.6135.2176.3-55.10000109.2H31 I33 R54 P55 I95 F153H31-T58 CarbonylContact O-C 3.57Å; H31-T58 VanDerWaalsContact O-CA 3.27Å; H31-T58 WeakPolarHBondContact O-CA 3.44Å; I33-T58 HydrophobicContact CD1-CG2 3.87Å; I33-T58 HydrophobicContact CG1-CG2 4.23Å; I33-T58 HydrophobicContact CG2-CG2 4.21Å; R54-T58 PolarHBondContact O-N 3.35Å; R54-T58 PolarHBondContact O-OG1 3.15Å; P55-T58 PolarHBondContact O-N 2.86Å; P55-T58 VanDerWaalsContact O-O 3.1Å; T58-I95 HydrophobicContact CG2-CD1 3.91Å; T58-I95 HydrophobicContact CG2-CG1 4.27Å; T58-I95 HydrophobicContact CG2-CG2 3.92Å; T58-F153 HydrophobicContact CG2-CE1 3.85Å
59F98.2Very high97Very high1 Ų145.2 Ų45.20%0.00423%0.228CC..EExtended strand (participates in β ladder)trans-136126.2176.7-173.4-98.8000111.4H31 Y32 I33 D96 A98 V111H31-F59 PolarHBondContact O-N 2.98Å; Y32-F59 WeakPolarHBondContact CA-O 3.36Å; Y32-F59 HydrophobicContact CD1-CB 4.01Å; Y32-F59 HydrophobicContact CD1-CD1 4.12Å; Y32-F59 HydrophobicContact CE1-CB 4.16Å; Y32-F59 HydrophobicContact CE1-CD1 4.19Å; I33-F59 PolarHBondContact N-O 3.37Å; F59-D96 WeakPolarHBondContact CA-O 3.33Å; F59-D96 HydrophobicContact CD2-CB 4.08Å; F59-D96 VanDerWaalsContact CD2-O 3.27Å; F59-D96 WeakPolarHBondContact CD2-O 3.28Å; F59-D96 HydrophobicContact CE2-CB 4.3Å; F59-D96 WeakPolarHBondContact CE2-OD2 3.1Å; F59-A98 HydrophobicContact CE1-CB 4.03Å; F59-A98 HydrophobicContact CZ-CB 3.81Å; F59-V111 HydrophobicContact CD1-CG2 4.04Å; F59-V111 HydrophobicContact CE1-CB 3.93Å; F59-V111 HydrophobicContact CE1-CG2 3.7Å
60G97.9Very high96.8Very high0 Ų045.5 Ų45.50%021%0.213CC..EExtended strand (participates in β ladder)trans-99.1153.3-178.800000114.4I33 D96 A97 A98I33-G60 CarbonylContact O-C 3.58Å; I33-G60 VanDerWaalsContact O-CA 3.3Å; I33-G60 WeakPolarHBondContact O-CA 3.05Å; G60-D96 PolarHBondContact N-O 2.75Å; G60-A97 CarbonylContact O-C 3.58Å; G60-A97 WeakPolarHBondContact O-CA 3.38Å; G60-A97 WeakPolarHBondContact O-CB 3.4Å; G60-A98 PolarHBondContact O-N 2.8Å
61T97.8Very high96.7Very high0 Ų039.5 Ų39.50%019%0.19CC..EExtended strand (participates in β ladder)trans-148.2170.1162.7-163.60000112.3I33 H34 L86 A98 G106 V108 V111I33-T61 PolarHBondContact O-N 2.69Å; H34-T61 WeakPolarHBondContact CA-O 3.09Å; T61-L86 WeakPolarHBondContact O-CD2 3.37Å; T61-A98 WeakPolarHBondContact CA-O 3.31Å; T61-A98 PolarHBondContact OG1-O 3.5Å; T61-G106 WeakPolarHBondContact CG2-O 3.31Å; T61-G106 PolarHBondContact OG1-O 3.12Å; T61-G106 VanDerWaalsContact OG1-O 3.04Å; T61-V108 HydrophobicContact CG2-CB 3.72Å; T61-V108 HydrophobicContact CG2-CG2 4.08Å; T61-V111 HydrophobicContact CG2-CG2 4.12Å
62T96.5Very high96.6Very high1 Ų137.9 Ų37.91%0.00618%0.184CC..  trans-124.1120.1178.4-47.10000110.1E35 V66 I83 A98 H100 Q105E35-T62 HydrophobicContact CB-CG2 4.45Å; E35-T62 HydrophobicContact CG-CG2 4.24Å; E35-T62 WeakPolarHBondContact OE2-CA 3.39Å; T62-V66 HydrophobicContact CG2-CG2 3.67Å; T62-I83 HydrophobicContact CG2-CB 4.19Å; T62-I83 HydrophobicContact CG2-CD1 4.14Å; T62-I83 HydrophobicContact CG2-CG1 3.59Å; T62-I83 HydrophobicContact CG2-CG2 3.92Å; T62-A98 PolarHBondContact N-O 2.96Å; T62-H100 HydrophobicContact CG2-CB 4.23Å; T62-H100 PolarHBondContact OG1-N 3.39Å; T62-Q105 WeakPolarHBondContact O-CG 3.36Å; T62-Q105 PolarHBondContact O-NE2 2.85Å
63D95.9Very high96.4Very high1 Ų141 Ų411%0.00520%0.2CC..  trans-152.1-32.5-170.161.6-22.3000116.3E35 I107 V108 C400E35-D63 PolarHBondContact OE2-N 3.37Å; D63-I107 HydrophobicContact CB-CB 4.5Å; D63-I107 HydrophobicContact CB-CG1 4.47Å; D63-I107 VanDerWaalsContact OD2-CA 3.31Å; D63-I107 WeakPolarHBondContact OD2-CA 3.29Å; D63-I107 WeakPolarHBondContact OD2-CG2 3.26Å; D63-V108 PolarHBondContact OD2-N 2.92Å; D63-C400 WeakPolarHBondContact O-CB 3.38Å; D63-C400 PolarHBondContact O-N 3.28Å
64H95.5Very high96.2Very high9 Ų934.2 Ų34.24%0.04218%0.176CC..SBendtrans-72.5-41.8-173.2-70.256.2000112.9H34 E35 V36 D128 L404H34-H64 AromaticContact CE1-CE1 3.52Å; H34-H64 AromaticContact CE1-NE2 3.52Å; H34-H64 AromaticContact CG-CE1 3.82Å; H34-H64 AromaticContact ND1-CE1 3.26Å; H34-H64 PolarHBondContact ND1-CE1 3.15Å; H34-H64 VanDerWaalsContact ND1-CE1 3.26Å; H34-H64 AromaticContact ND1-CG 3.97Å; H34-H64 AromaticContact ND1-ND1 3.43Å; H34-H64 PolarHBondContact ND1-ND1 3.28Å; H34-H64 AromaticContact ND1-NE2 3.64Å; E35-H64 WeakPolarHBondContact OE1-CA 3.46Å; E35-H64 VanDerWaalsContact OE1-CB 3.31Å; E35-H64 WeakPolarHBondContact OE1-CB 3.23Å; E35-H64 PolarHBondContact OE1-N 3.47Å; V36-H64 HydrophobicContact CG2-CB 3.54Å; H64-D128 IonicContact CE1-OD2 2.84Å; H64-D128 IonicContact NE2-OD2 3.98Å; H64-D128 PolarHBondContact NE2-OD2 3.44Å; H64-L404 HydrophobicContact CB-CD2 4.41Å; H64-L404 WeakPolarHBondContact CD2-CD2 3.46Å
65N95Very high95.8Very high2 Ų240.2 Ų40.21%0.01120%0.198CC..SBendtrans-970.9-173.8-76.8-69.1000113.9E35 P67 S79 Q82 I83E35-N65 HydrophobicContact CG-CB 4.35Å; E35-N65 WeakPolarHBondContact CG-ND2 3.23Å; E35-N65 PolarHBondContact OE1-N 3.36Å; E35-N65 PolarHBondContact OE1-ND2 3.45Å; N65-P67 WeakPolarHBondContact O-CD 3.28Å; N65-S79 WeakPolarHBondContact OD1-CA 3.32Å; N65-S79 WeakPolarHBondContact OD1-CB 3.43Å; N65-S79 PolarHBondContact OD1-OG 3.43Å; N65-Q82 PolarHBondContact ND2-OE1 3.47Å; N65-Q82 PolarHBondContact OD1-OE1 2.82Å; N65-I83 HydrophobicContact CB-CD1 3.76Å; N65-I83 HydrophobicContact CB-CG1 3.95Å
66V94.2Very high95.6Very high0 Ų042.5 Ų42.50%021%0.209CC..  trans-80.7120.1-170.5-179.50000109.6T62 I71 I83 N407T62-V66 HydrophobicContact CG2-CG2 3.67Å; V66-I71 HydrophobicContact CG1-CB 4.19Å; V66-I71 HydrophobicContact CG1-CG2 4Å; V66-I83 HydrophobicContact CG2-CD1 4.3Å; V66-N407 WeakPolarHBondContact O-CB 3.39Å; V66-N407 PolarHBondContact O-ND2 2.71Å
67P95.2Very high95.5Very high9 Ų944 Ų446%0.05822%0.216CC..  trans-63.7144.2171.5-16.329.5000110.8N65 I71 I74 P408N65-P67 WeakPolarHBondContact O-CD 3.28Å; P67-I71 WeakPolarHBondContact O-CG2 3.46Å; P67-I74 HydrophobicContact CG-CG1 4.03Å; P67-P408 HydrophobicContact CB-CG 4.27Å; P67-P408 HydrophobicContact CG-CG 4.42Å
68T96.5Very high95.3Very high1 Ų147 Ų471%0.00624%0.235CC..SBendtrans-99.9-7.4-176.462.70000114.2V369 R396 E397 D409T68-V369 HydrophobicContact CG2-CG1 4.03Å; T68-V369 HydrophobicContact CG2-CG2 4.37Å; T68-R396 WeakPolarHBondContact O-CB 3.42Å; T68-R396 WeakPolarHBondContact OG1-CD 3.32Å; T68-R396 PolarHBondContact OG1-NH1 3.46Å; T68-E397 VanDerWaalsContact CB-O 3.23Å; T68-E397 WeakPolarHBondContact CB-O 3.4Å; T68-E397 VanDerWaalsContact CG2-O 3.24Å; T68-E397 WeakPolarHBondContact CG2-O 3.45Å; T68-E397 WeakPolarHBondContact O-CB 3.34Å; T68-E397 PolarHBondContact O-N 2.74Å; T68-D409 WeakPolarHBondContact CB-OD2 3.36Å; T68-D409 WeakPolarHBondContact CG2-OD2 3.48Å; T68-D409 PolarHBondContact OG1-OD1 2.84Å; T68-D409 PolarHBondContact OG1-OD2 2.76Å
69V95.8Very high95.1Very high106 Ų10647.2 Ų47.264%0.64224%0.237SC*.SBendtrans-90.3-51.5175.5178.80000111.5
70D93.4Very high95Very high77 Ų7751.1 Ų51.141%0.41225%0.254SS..  trans-138.1102.1173.7177-1.3000108.1F72 N73D70-F72 PolarHBondContact O-N 3.33Å; D70-F72 VanDerWaalsContact O-N 3.13Å; D70-F72 PolarHBondContact OD1-N 3.47Å; D70-F72 VanDerWaalsContact OD1-N 3.12Å; D70-N73 HydrophobicContact CB-CB 4.02Å; D70-N73 PolarHBondContact O-N 3.48Å; D70-N73 VanDerWaalsContact O-N 3.12Å; D70-N73 WeakPolarHBondContact OD2-CB 3.44Å
71I94.8Very high95Very high7 Ų755.4 Ų55.44%0.03628%0.277CS..THydrogen-bonded Turntrans-59.5-28.7-17367.4176.6000111.9V66 P67 I74 H100 E397V66-I71 HydrophobicContact CG1-CB 4.19Å; V66-I71 HydrophobicContact CG1-CG2 4Å; P67-I71 WeakPolarHBondContact O-CG2 3.46Å; I71-I74 WeakPolarHBondContact O-CG1 3.3Å; I71-H100 PolarHBondContact O-CE1 2.95Å; I71-H100 PolarHBondContact O-NE2 3.19Å; I71-H100 VanDerWaalsContact O-NE2 3.08Å; I71-E397 HydrophobicContact CG2-CB 3.47Å; I71-E397 VanDerWaalsContact CG2-CB 3.47Å; I71-E397 HydrophobicContact CG2-CG 3.78Å
72F94.6Very high94.9Very high147 Ų14757 Ų5765%0.64528%0.284SS*.THydrogen-bonded Turntrans-87.9-12.3-175.6-59.6-66.9000113.1D70 I74 H100D70-F72 PolarHBondContact O-N 3.33Å; D70-F72 VanDerWaalsContact O-N 3.13Å; D70-F72 PolarHBondContact OD1-N 3.47Å; D70-F72 VanDerWaalsContact OD1-N 3.12Å; F72-I74 PolarHBondContact O-N 3.01Å; F72-H100 AromaticContact CD1-NE2 3.79Å
73N94.2Very high94.9Very high75 Ų7557.1 Ų57.140%0.40129%0.285SS..  trans-91.565.1178.5-167.11.4000111.9D70 R75D70-N73 HydrophobicContact CB-CB 4.02Å; D70-N73 PolarHBondContact O-N 3.48Å; D70-N73 VanDerWaalsContact O-N 3.12Å; D70-N73 WeakPolarHBondContact OD2-CB 3.44Å; N73-R75 PolarHBondContact O-N 3.01Å
74I93.4Very high94.9Very high24 Ų2460.2 Ų60.212%0.12330%0.301CS..  trans-8696.6179.2-52.3158.4000109.1P67 I71 F72 K80 I83P67-I74 HydrophobicContact CG-CG1 4.03Å; I71-I74 WeakPolarHBondContact O-CG1 3.3Å; F72-I74 PolarHBondContact O-N 3.01Å; I74-K80 HydrophobicContact CB-CB 4.36Å; I74-K80 HydrophobicContact CG2-CB 3.82Å; I74-I83 HydrophobicContact CD1-CD1 3.62Å; I74-I83 HydrophobicContact CG1-CD1 4.41Å
75R91.3Very high95Very high204 Ų20460.8 Ų60.877%0.7731%0.306SS*.  trans-78.7-32-177.8-62.7-176.8-177.1178.31.9113.7N73 L77N73-R75 PolarHBondContact O-N 3.01Å; R75-L77 PolarHBondContact O-N 3.38Å
76D93.7Very high95.1Very high87 Ų8760.7 Ų60.747%0.46531%0.305SS..  trans-73.4120.4176.5-175.3114000110V78 S79 K80D76-V78 VanDerWaalsContact OD2-CA 3.31Å; D76-V78 WeakPolarHBondContact OD2-CA 3.4Å; D76-V78 VanDerWaalsContact OD2-CB 3.26Å; D76-V78 WeakPolarHBondContact OD2-CB 3.44Å; D76-V78 PolarHBondContact OD2-N 3.32Å; D76-S79 PolarHBondContact OD2-N 2.88Å; D76-K80 WeakPolarHBondContact O-CB 3.34Å; D76-K80 PolarHBondContact O-N 3.35Å
77L94.9Very high95.3Very high138 Ų13862.7 Ų62.772%0.72332%0.322SS*.Hα-helixtrans-70.8-30.1-176.6-63.5179.2000113R75 N81R75-L77 PolarHBondContact O-N 3.38Å; L77-N81 VanDerWaalsContact O-CB 3.27Å; L77-N81 WeakPolarHBondContact O-CB 3.25Å; L77-N81 PolarHBondContact O-N 2.78Å
78V94.8Very high95.4Very high94 Ų9468.8 Ų68.857%0.5734%0.344SS*.Hα-helixtrans-69.3-49.5176.1179.30000109.2D76 K80 N81 Q82D76-V78 VanDerWaalsContact OD2-CA 3.31Å; D76-V78 WeakPolarHBondContact OD2-CA 3.4Å; D76-V78 VanDerWaalsContact OD2-CB 3.26Å; D76-V78 WeakPolarHBondContact OD2-CB 3.44Å; D76-V78 PolarHBondContact OD2-N 3.32Å; V78-K80 VanDerWaalsContact C-N 3.34Å; V78-K80 PolarHBondContact O-N 3.46Å; V78-N81 PolarHBondContact O-N 2.97Å; V78-Q82 PolarHBondContact O-N 3.21Å
79S94.5Very high95.5Very high8 Ų869 Ų696%0.05634%0.344CS..Hα-helixtrans-56.5-48175.1-67.70000111.2N65 D76 N81 Q82 I83N65-S79 WeakPolarHBondContact OD1-CA 3.32Å; N65-S79 WeakPolarHBondContact OD1-CB 3.43Å; N65-S79 PolarHBondContact OD1-OG 3.43Å; D76-S79 PolarHBondContact OD2-N 2.88Å; S79-N81 PolarHBondContact O-N 2.92Å; S79-Q82 PolarHBondContact O-N 3.41Å; S79-I83 WeakPolarHBondContact O-CG1 3.34Å; S79-I83 PolarHBondContact O-N 2.79Å; S79-I83 VanDerWaalsContact O-N 3.07Å
80K95.6Very high95.6Very high83 Ų8364.3 Ų64.336%0.36132%0.316SS..Hα-helixtrans-58.5-46.7176.2178.8163.8175.845.10111.8I74 D76 V78 Q82 I83 D84I74-K80 HydrophobicContact CB-CB 4.36Å; I74-K80 HydrophobicContact CG2-CB 3.82Å; D76-K80 WeakPolarHBondContact O-CB 3.34Å; D76-K80 PolarHBondContact O-N 3.35Å; V78-K80 VanDerWaalsContact C-N 3.34Å; V78-K80 PolarHBondContact O-N 3.46Å; K80-Q82 VanDerWaalsContact C-N 3.33Å; K80-Q82 PolarHBondContact O-N 2.84Å; K80-I83 PolarHBondContact O-N 3.01Å; K80-D84 WeakPolarHBondContact CE-OD2 3.24Å; K80-D84 WeakPolarHBondContact CG-OD2 3.23Å; K80-D84 IonicContact NZ-OD1 3.84Å; K80-D84 PolarHBondContact NZ-OD1 2.88Å; K80-D84 IonicContact NZ-OD2 3.89Å; K80-D84 PolarHBondContact NZ-OD2 2.81Å; K80-D84 WeakPolarHBondContact O-CB 3.41Å; K80-D84 VanDerWaalsContact O-CG 3.29Å; K80-D84 PolarHBondContact O-N 3.3Å
81N96.7Very high95.8Very high91 Ų9169 Ų6949%0.48733%0.333SS..Hα-helixtrans-62.8-39.3179.7-177.650000112.2L77 V78 S79 T85L77-N81 VanDerWaalsContact O-CB 3.27Å; L77-N81 WeakPolarHBondContact O-CB 3.25Å; L77-N81 PolarHBondContact O-N 2.78Å; V78-N81 PolarHBondContact O-N 2.97Å; S79-N81 PolarHBondContact O-N 2.92Å; N81-T85 WeakPolarHBondContact O-CB 3.16Å; N81-T85 PolarHBondContact O-N 3.09Å; N81-T85 PolarHBondContact O-OG1 2.8Å; N81-T85 PolarHBondContact OD1-OG1 2.85Å
82Q96.3Very high95.9Very high33 Ų3373.7 Ų73.715%0.15436%0.358CS..Hα-helixtrans-62.3-48.9176.1-77.2-179.3-26.500111.5E35 N65 V78 S79 K80 T85 L86E35-Q82 HydrophobicContact CB-CB 4.29Å; E35-Q82 HydrophobicContact CG-CB 4.1Å; E35-Q82 WeakPolarHBondContact O-CB 3.31Å; N65-Q82 PolarHBondContact ND2-OE1 3.47Å; N65-Q82 PolarHBondContact OD1-OE1 2.82Å; V78-Q82 PolarHBondContact O-N 3.21Å; S79-Q82 PolarHBondContact O-N 3.41Å; K80-Q82 VanDerWaalsContact C-N 3.33Å; K80-Q82 PolarHBondContact O-N 2.84Å; Q82-T85 PolarHBondContact O-N 3.28Å; Q82-L86 PolarHBondContact O-N 3.47Å
83I96.2Very high96Very high3 Ų368.3 Ų68.32%0.01534%0.335CS..Hα-helixtrans-58.9-51.9177.7-65.9173.8000111E35 T62 N65 V66 I74 S79 K80 T85 L86 A87 H100E35-I83 HydrophobicContact CG-CG1 4.13Å; T62-I83 HydrophobicContact CG2-CB 4.19Å; T62-I83 HydrophobicContact CG2-CD1 4.14Å; T62-I83 HydrophobicContact CG2-CG1 3.59Å; T62-I83 HydrophobicContact CG2-CG2 3.92Å; N65-I83 HydrophobicContact CB-CD1 3.76Å; N65-I83 HydrophobicContact CB-CG1 3.95Å; V66-I83 HydrophobicContact CG2-CD1 4.3Å; I74-I83 HydrophobicContact CD1-CD1 3.62Å; I74-I83 HydrophobicContact CG1-CD1 4.41Å; S79-I83 WeakPolarHBondContact O-CG1 3.34Å; S79-I83 PolarHBondContact O-N 2.79Å; S79-I83 VanDerWaalsContact O-N 3.07Å; K80-I83 PolarHBondContact O-N 3.01Å; I83-T85 PolarHBondContact O-N 2.6Å; I83-L86 PolarHBondContact O-N 3.07Å; I83-A87 PolarHBondContact O-N 3.41Å; I83-H100 HydrophobicContact CG2-CB 3.81Å
84D96.7Very high96.2Very high66 Ų6667.4 Ų67.435%0.35334%0.343SS..Hα-helixtrans-63.9-32.2-179.4-69.9-17.7000111.6K80 R88K80-D84 WeakPolarHBondContact CE-OD2 3.24Å; K80-D84 WeakPolarHBondContact CG-OD2 3.23Å; K80-D84 IonicContact NZ-OD1 3.84Å; K80-D84 PolarHBondContact NZ-OD1 2.88Å; K80-D84 IonicContact NZ-OD2 3.89Å; K80-D84 PolarHBondContact NZ-OD2 2.81Å; K80-D84 WeakPolarHBondContact O-CB 3.41Å; K80-D84 VanDerWaalsContact O-CG 3.29Å; K80-D84 PolarHBondContact O-N 3.3Å; D84-R88 WeakPolarHBondContact O-CG 3.26Å; D84-R88 PolarHBondContact O-N 3.5Å; D84-R88 VanDerWaalsContact O-N 3.12Å; D84-R88 PolarHBondContact O-NE 2.9Å
85T97.4Very high96.4Very high21 Ų2166.9 Ų66.913%0.12934%0.34CS..Hα-helixtrans-71.8-42.6178.1-62.70000111.9P39 N81 Q82 I83 R88 N89P39-T85 HydrophobicContact CB-CG2 3.86Å; P39-T85 HydrophobicContact CG-CG2 4.31Å; N81-T85 WeakPolarHBondContact O-CB 3.16Å; N81-T85 PolarHBondContact O-N 3.09Å; N81-T85 PolarHBondContact O-OG1 2.8Å; N81-T85 PolarHBondContact OD1-OG1 2.85Å; Q82-T85 PolarHBondContact O-N 3.28Å; I83-T85 PolarHBondContact O-N 2.6Å; T85-R88 PolarHBondContact O-N 3.47Å; T85-R88 PolarHBondContact OG1-NH2 3.45Å; T85-N89 WeakPolarHBondContact O-CB 3.31Å; T85-N89 PolarHBondContact O-N 3.27Å; T85-N89 PolarHBondContact O-ND2 3.49Å
86L97.8Very high96.7Very high0 Ų060.1 Ų60.10%032%0.319CS..Hα-helixtrans-60.4-46.7172.7178.667.9000111.1I33 E35 T61 Q82 I83 R88 N89 V90I33-L86 HydrophobicContact CD1-CD1 4.27Å; I33-L86 HydrophobicContact CG1-CD1 4.49Å; E35-L86 HydrophobicContact CB-CB 3.89Å; E35-L86 HydrophobicContact CB-CD2 3.98Å; T61-L86 WeakPolarHBondContact O-CD2 3.37Å; Q82-L86 PolarHBondContact O-N 3.47Å; I83-L86 PolarHBondContact O-N 3.07Å; L86-R88 VanDerWaalsContact C-N 3.27Å; L86-R88 PolarHBondContact O-N 3.42Å; L86-N89 PolarHBondContact O-N 2.84Å; L86-N89 VanDerWaalsContact O-N 3.1Å; L86-V90 HydrophobicContact CD1-CG1 3.77Å; L86-V90 HydrophobicContact CG-CG1 4.19Å; L86-V90 WeakPolarHBondContact O-CG2 3.46Å; L86-V90 PolarHBondContact O-N 3.47Å
87A97.1Very high96.9Very high42 Ų4256.5 Ų56.535%0.34730%0.301SS..Hα-helixtrans-57-40.3179.600000112.3I83 V90I83-A87 PolarHBondContact O-N 3.41Å; A87-V90 WeakPolarHBondContact O-CG2 3.39Å
88R97.9Very high97Very high138 Ų13849.9 Ų49.952%0.52127%0.267SS..Hα-helixtrans-67.2-48.4172.5-72-179.3-66.4149.1-2.3112.1D84 T85 L86 V90 K91 D92D84-R88 WeakPolarHBondContact O-CG 3.26Å; D84-R88 PolarHBondContact O-N 3.5Å; D84-R88 VanDerWaalsContact O-N 3.12Å; D84-R88 PolarHBondContact O-NE 2.9Å; T85-R88 PolarHBondContact O-N 3.47Å; T85-R88 PolarHBondContact OG1-NH2 3.45Å; L86-R88 VanDerWaalsContact C-N 3.27Å; L86-R88 PolarHBondContact O-N 3.42Å; R88-V90 PolarHBondContact O-N 2.95Å; R88-K91 WeakPolarHBondContact O-CB 3.39Å; R88-K91 PolarHBondContact O-N 3.14Å; R88-D92 VanDerWaalsContact O-CG 3.24Å; R88-D92 PolarHBondContact O-N 2.75Å
89N98.1Very high96.9Very high4 Ų447 Ų472%0.02125%0.249CC..Hα-helixtrans-59.7-46.4-177.3-72.6-25000112.6F42 R46 T85 L86 K91 D92 F93F42-N89 HydrophobicContact CB-CB 4.36Å; F42-N89 HydrophobicContact CD1-CB 4.18Å; F42-N89 HydrophobicContact CD2-CB 3.51Å; F42-N89 VanDerWaalsContact CD2-ND2 3.26Å; F42-N89 WeakPolarHBondContact CD2-ND2 3.39Å; F42-N89 HydrophobicContact CE1-CB 4.3Å; F42-N89 HydrophobicContact CE2-CB 3.65Å; F42-N89 HydrophobicContact CG-CB 3.77Å; F42-N89 HydrophobicContact CZ-CB 4.05Å; R46-N89 VanDerWaalsContact CZ-OD1 3.27Å; R46-N89 PolarHBondContact NH1-OD1 2.95Å; R46-N89 PolarHBondContact NH2-OD1 2.61Å; T85-N89 WeakPolarHBondContact O-CB 3.31Å; T85-N89 PolarHBondContact O-N 3.27Å; T85-N89 PolarHBondContact O-ND2 3.49Å; L86-N89 PolarHBondContact O-N 2.84Å; L86-N89 VanDerWaalsContact O-N 3.1Å; N89-K91 PolarHBondContact O-N 2.67Å; N89-D92 PolarHBondContact O-N 2.84Å; N89-F93 WeakPolarHBondContact O-CD2 3.48Å; N89-F93 PolarHBondContact O-N 2.91Å
90V98Very high96.9Very high9 Ų948.5 Ų48.56%0.05526%0.255CS..Hα-helixtrans-64-34-179.6-60.40000111.6I33 L86 A87 R88 G94 I95 A97 T99I33-V90 HydrophobicContact CD1-CG1 4.34Å; L86-V90 HydrophobicContact CD1-CG1 3.77Å; L86-V90 HydrophobicContact CG-CG1 4.19Å; L86-V90 WeakPolarHBondContact O-CG2 3.46Å; L86-V90 PolarHBondContact O-N 3.47Å; A87-V90 WeakPolarHBondContact O-CG2 3.39Å; R88-V90 PolarHBondContact O-N 2.95Å; V90-G94 PolarHBondContact O-N 3.36Å; V90-G94 VanDerWaalsContact O-N 3.09Å; V90-I95 HydrophobicContact CB-CB 4.16Å; V90-I95 HydrophobicContact CB-CG2 4.44Å; V90-I95 HydrophobicContact CG1-CB 4.38Å; V90-I95 HydrophobicContact CG1-CG2 4.24Å; V90-I95 PolarHBondContact O-N 3.34Å; V90-A97 HydrophobicContact CB-CB 4.12Å; V90-A97 HydrophobicContact CG1-CB 3.99Å; V90-A97 HydrophobicContact CG2-CB 4.02Å; V90-T99 HydrophobicContact CG2-CG2 3.96Å
91K97.4Very high96.9Very high176 Ų17645.7 Ų45.777%0.76525%0.25SS*.Hα-helixtrans-68.7-50.4173.5-177.2-178.3176.2-177.10111.9R88 N89 F93 G94R88-K91 WeakPolarHBondContact O-CB 3.39Å; R88-K91 PolarHBondContact O-N 3.14Å; N89-K91 PolarHBondContact O-N 2.67Å; K91-F93 VanDerWaalsContact C-N 3.26Å; K91-F93 PolarHBondContact O-N 3.03Å; K91-G94 PolarHBondContact O-N 2.81Å
92D97.4Very high96.8Very high105 Ų10543.5 Ų43.556%0.56124%0.24SC*.Hα-helixtrans-60.5-36.2-176.7-70.4-8.8000112.3R46 R88 N89R46-D92 IonicContact CZ-OD2 2.75Å; R46-D92 IonicContact NH2-OD2 2.84Å; R46-D92 PolarHBondContact NH2-OD2 3.03Å; R88-D92 VanDerWaalsContact O-CG 3.24Å; R88-D92 PolarHBondContact O-N 2.75Å; N89-D92 PolarHBondContact O-N 2.84Å
93F97.6Very high96.8Very high34 Ų3448.8 Ų48.815%0.14927%0.265CS..THydrogen-bonded Turntrans-98.40.8-178.2-72.4-88.1000114.1F42 L45 R46 V52 N89 K91 I95F42-F93 HydrophobicContact CB-CE2 4.24Å; F42-F93 AromaticContact CD1-CD2 3.41Å; F42-F93 HydrophobicContact CD1-CD2 3.41Å; F42-F93 VanDerWaalsContact CD1-CD2 3.41Å; F42-F93 AromaticContact CD1-CE2 3.46Å; F42-F93 HydrophobicContact CD1-CE2 3.46Å; F42-F93 VanDerWaalsContact CD1-CE2 3.46Å; F42-F93 AromaticContact CD1-CG 3.97Å; F42-F93 HydrophobicContact CD1-CG 3.97Å; F42-F93 HydrophobicContact CD1-CZ 4.06Å; F42-F93 HydrophobicContact CE1-CB 4.1Å; F42-F93 AromaticContact CE1-CD2 3.66Å; F42-F93 HydrophobicContact CE1-CD2 3.66Å; F42-F93 HydrophobicContact CE1-CE2 4.19Å; F42-F93 AromaticContact CE1-CG 3.88Å; F42-F93 HydrophobicContact CE1-CG 3.88Å; F42-F93 HydrophobicContact CG-CD2 4.4Å; F42-F93 HydrophobicContact CG-CE2 4.23Å; L45-F93 HydrophobicContact CB-CE1 4.35Å; L45-F93 HydrophobicContact CB-CZ 4.27Å; L45-F93 HydrophobicContact CD1-CE1 4.08Å; L45-F93 HydrophobicContact CD1-CZ 4.41Å; R46-F93 HydrophobicContact CG-CE2 4.33Å; R46-F93 HydrophobicContact CG-CZ 3.92Å; V52-F93 HydrophobicContact CB-CD1 4.29Å; V52-F93 HydrophobicContact CG2-CB 4.08Å; V52-F93 HydrophobicContact CG2-CD1 3.57Å; V52-F93 HydrophobicContact CG2-CE1 4.2Å; V52-F93 HydrophobicContact CG2-CG 3.98Å; N89-F93 WeakPolarHBondContact O-CD2 3.48Å; N89-F93 PolarHBondContact O-N 2.91Å; K91-F93 VanDerWaalsContact C-N 3.26Å; K91-F93 PolarHBondContact O-N 3.03Å; F93-I95 HydrophobicContact CB-CD1 3.99Å; F93-I95 HydrophobicContact CB-CG1 4.32Å
94G97.5Very high96.7Very high56 Ų5653.1 Ų53.158%0.57728%0.281SS*.THydrogen-bonded Turntrans66.340.5177.100000114.1P55 V90 K91P55-G94 WeakPolarHBondContact CB-O 3.29Å; V90-G94 PolarHBondContact O-N 3.36Å; V90-G94 VanDerWaalsContact O-N 3.09Å; K91-G94 PolarHBondContact O-N 2.81Å
95I98.3Very high96.7Very high12 Ų1250 Ų506%0.06227%0.265CS..  trans-97.7133.1-179.6-68.8164.9000109.6I33 F42 V52 P55 T58 V90 F93I33-I95 HydrophobicContact CD1-CD1 4.28Å; I33-I95 HydrophobicContact CD1-CG2 4.39Å; F42-I95 HydrophobicContact CE1-CD1 3.67Å; F42-I95 HydrophobicContact CZ-CD1 3.58Å; V52-I95 HydrophobicContact CG1-CD1 4.45Å; V52-I95 HydrophobicContact CG2-CD1 4.19Å; P55-I95 HydrophobicContact CB-CG1 4.08Å; T58-I95 HydrophobicContact CG2-CD1 3.91Å; T58-I95 HydrophobicContact CG2-CG1 4.27Å; T58-I95 HydrophobicContact CG2-CG2 3.92Å; V90-I95 HydrophobicContact CB-CB 4.16Å; V90-I95 HydrophobicContact CB-CG2 4.44Å; V90-I95 HydrophobicContact CG1-CB 4.38Å; V90-I95 HydrophobicContact CG1-CG2 4.24Å; V90-I95 PolarHBondContact O-N 3.34Å; F93-I95 HydrophobicContact CB-CD1 3.99Å; F93-I95 HydrophobicContact CB-CG1 4.32Å
96D97.2Very high96.7Very high63 Ų6349.1 Ų49.134%0.33726%0.259SS..EExtended strand (participates in β ladder)trans-69.2137.8170.9-173.823.6000110.2F59 G60 R104 R117F59-D96 WeakPolarHBondContact CA-O 3.33Å; F59-D96 HydrophobicContact CD2-CB 4.08Å; F59-D96 VanDerWaalsContact CD2-O 3.27Å; F59-D96 WeakPolarHBondContact CD2-O 3.28Å; F59-D96 HydrophobicContact CE2-CB 4.3Å; F59-D96 WeakPolarHBondContact CE2-OD2 3.1Å; G60-D96 PolarHBondContact N-O 2.75Å; D96-R104 IonicContact OD1-CZ 3.19Å; D96-R104 IonicContact OD1-NH1 3.41Å; D96-R104 PolarHBondContact OD1-NH1 3.26Å; D96-R104 IonicContact OD1-NH2 3.42Å; D96-R104 PolarHBondContact OD1-NH2 3.08Å; D96-R104 IonicContact OD2-NH1 2.71Å; D96-R104 PolarHBondContact OD2-NH1 3.15Å; D96-R104 VanDerWaalsContact OD2-NH1 3.09Å; D96-R104 IonicContact OD2-NH2 3.09Å; D96-R117 IonicContact OD2-CZ 3.77Å; D96-R117 IonicContact OD2-NH2 2.65Å; D96-R117 PolarHBondContact OD2-NH2 2.81Å
97A97.4Very high96.7Very high10 Ų1049.3 Ų49.38%0.08326%0.26CS..EExtended strand (participates in β ladder)trans-151.4146.5-17700000113.8G60 V90 T99 R104G60-A97 CarbonylContact O-C 3.58Å; G60-A97 WeakPolarHBondContact O-CA 3.38Å; G60-A97 WeakPolarHBondContact O-CB 3.4Å; V90-A97 HydrophobicContact CB-CB 4.12Å; V90-A97 HydrophobicContact CG1-CB 3.99Å; V90-A97 HydrophobicContact CG2-CB 4.02Å; A97-T99 VanDerWaalsContact C-N 3.33Å; A97-T99 HydrophobicContact CB-CG2 3.72Å; A97-T99 PolarHBondContact O-N 2.91Å; A97-R104 PolarHBondContact O-NH2 2.74Å
98A96.4Very high96.7Very high0 Ų047.3 Ų47.30%024%0.244CC..EExtended strand (participates in β ladder)trans-90.367.8165.400000109.5F59 G60 T61 T62 R104 V111F59-A98 HydrophobicContact CE1-CB 4.03Å; F59-A98 HydrophobicContact CZ-CB 3.81Å; G60-A98 PolarHBondContact O-N 2.8Å; T61-A98 WeakPolarHBondContact CA-O 3.31Å; T61-A98 PolarHBondContact OG1-O 3.5Å; T62-A98 PolarHBondContact N-O 2.96Å; A98-R104 HydrophobicContact CB-CB 3.77Å; A98-R104 VanDerWaalsContact CB-O 3.24Å; A98-R104 WeakPolarHBondContact CB-O 3.3Å; A98-V111 HydrophobicContact CB-CG1 4.31Å
99T93.3Very high96.7Very high33 Ų3340.8 Ų40.820%0.20222%0.219CC..  trans-68.6165.2-176.155.80000112.3V90 A97 G101 T102V90-T99 HydrophobicContact CG2-CG2 3.96Å; A97-T99 VanDerWaalsContact C-N 3.33Å; A97-T99 HydrophobicContact CB-CG2 3.72Å; A97-T99 PolarHBondContact O-N 2.91Å; T99-G101 PolarHBondContact O-N 3.28Å; T99-T102 WeakPolarHBondContact O-CB 3.33Å; T99-T102 WeakPolarHBondContact O-CG2 3.33Å; T99-T102 PolarHBondContact O-N 3.41Å; T99-T102 VanDerWaalsContact O-N 3.14Å; T99-T102 PolarHBondContact O-OG1 2.8Å; T99-T102 VanDerWaalsContact OG1-CG2 3.31Å; T99-T102 WeakPolarHBondContact OG1-CG2 3.23Å
100H95.7Very high96.7Very high39 Ų3940.9 Ų40.918%0.18122%0.219CC..THydrogen-bonded Turntrans-40.8128.5173.9-171.368.6000114.1T62 I71 F72 I83 T102T62-H100 HydrophobicContact CG2-CB 4.23Å; T62-H100 PolarHBondContact OG1-N 3.39Å; I71-H100 PolarHBondContact O-CE1 2.95Å; I71-H100 PolarHBondContact O-NE2 3.19Å; I71-H100 VanDerWaalsContact O-NE2 3.08Å; F72-H100 AromaticContact CD1-NE2 3.79Å; I83-H100 HydrophobicContact CG2-CB 3.81Å; H100-T102 VanDerWaalsContact C-N 3.29Å; H100-T102 PolarHBondContact O-N 3.45Å
101G93.5Very high96.6Very high25 Ų2540.5 Ų40.526%0.25822%0.217SC..THydrogen-bonded Turntrans79.5-917800000116.2T99T99-G101 PolarHBondContact O-N 3.28Å
102T95.6Very high96.6Very high45 Ų4532.1 Ų32.128%0.27618%0.181SC..SBendtrans-77.9154.1-177.266.20000112.4T99 H100 R104 Q105 R373T99-T102 WeakPolarHBondContact O-CB 3.33Å; T99-T102 WeakPolarHBondContact O-CG2 3.33Å; T99-T102 PolarHBondContact O-N 3.41Å; T99-T102 VanDerWaalsContact O-N 3.14Å; T99-T102 PolarHBondContact O-OG1 2.8Å; T99-T102 VanDerWaalsContact OG1-CG2 3.31Å; T99-T102 WeakPolarHBondContact OG1-CG2 3.23Å; H100-T102 VanDerWaalsContact C-N 3.29Å; H100-T102 PolarHBondContact O-N 3.45Å; T102-R104 PolarHBondContact O-N 3.39Å; T102-Q105 WeakPolarHBondContact O-CB 3.32Å; T102-Q105 PolarHBondContact O-N 3.12Å; T102-R373 WeakPolarHBondContact O-CD 3.4Å; T102-R373 PolarHBondContact O-NE 3.17Å
103E95.5Very high96.6Very high143 Ų14327.2 Ų27.267%0.66816%0.155SC*.THydrogen-bonded Turntrans-58.6-17.6177.9-62.7-163.9152.700114.8R373 P374E103-R373 WeakPolarHBondContact O-CB 3.44Å; E103-P374 VanDerWaalsContact O-CD 3.31Å; E103-P374 WeakPolarHBondContact O-CD 3.41Å
104R95.2Very high96.5Very high95 Ų9527.4 Ų27.436%0.35816%0.156SC..THydrogen-bonded Turntrans-94-6.8179.2-59.8-173-62.3169.23113.5D96 A97 A98 T102 G106D96-R104 IonicContact OD1-CZ 3.19Å; D96-R104 IonicContact OD1-NH1 3.41Å; D96-R104 PolarHBondContact OD1-NH1 3.26Å; D96-R104 IonicContact OD1-NH2 3.42Å; D96-R104 PolarHBondContact OD1-NH2 3.08Å; D96-R104 IonicContact OD2-NH1 2.71Å; D96-R104 PolarHBondContact OD2-NH1 3.15Å; D96-R104 VanDerWaalsContact OD2-NH1 3.09Å; D96-R104 IonicContact OD2-NH2 3.09Å; A97-R104 PolarHBondContact O-NH2 2.74Å; A98-R104 HydrophobicContact CB-CB 3.77Å; A98-R104 VanDerWaalsContact CB-O 3.24Å; A98-R104 WeakPolarHBondContact CB-O 3.3Å; T102-R104 PolarHBondContact O-N 3.39Å; R104-G106 PolarHBondContact O-N 2.94Å
105Q97Very high96.5Very high1 Ų125.4 Ų25.41%0.00513%0.132CC..  trans-59.4136.1-174.1-170.1-170.4-5.100111.1T62 T102 S372 R373T62-Q105 WeakPolarHBondContact O-CG 3.36Å; T62-Q105 PolarHBondContact O-NE2 2.85Å; T102-Q105 WeakPolarHBondContact O-CB 3.32Å; T102-Q105 PolarHBondContact O-N 3.12Å; Q105-S372 CarbonylContact O-C 3.59Å; Q105-S372 WeakPolarHBondContact O-CA 3.09Å; Q105-R373 HydrophobicContact CB-CG 4.37Å; Q105-R373 PolarHBondContact O-N 3.25Å
106G97Very high96.4Very high1 Ų124.8 Ų24.81%0.0113%0.129CC..BIsolated β-bridgetrans-172.2177.9174.100000111.1T61 R104 G371T61-G106 WeakPolarHBondContact CG2-O 3.31Å; T61-G106 PolarHBondContact OG1-O 3.12Å; T61-G106 VanDerWaalsContact OG1-O 3.04Å; R104-G106 PolarHBondContact O-N 2.94Å; G106-G371 CarbonylContact C-O 3.55Å; G106-G371 WeakPolarHBondContact CA-O 3.39Å
107I97.8Very high96.5Very high4 Ų423.6 Ų23.62%0.02112%0.12CC..  trans-61.8141.6176.1-55.4168.3000109.1D63 H109 M110 V111 C340 G371 G399D63-I107 HydrophobicContact CB-CB 4.5Å; D63-I107 HydrophobicContact CB-CG1 4.47Å; D63-I107 VanDerWaalsContact OD2-CA 3.31Å; D63-I107 WeakPolarHBondContact OD2-CA 3.29Å; D63-I107 WeakPolarHBondContact OD2-CG2 3.26Å; I107-H109 PolarHBondContact O-N 2.99Å; I107-M110 HydrophobicContact CB-CG 3.89Å; I107-M110 WeakPolarHBondContact O-CA 3.25Å; I107-M110 VanDerWaalsContact O-CB 3.27Å; I107-M110 WeakPolarHBondContact O-CB 3.28Å; I107-M110 PolarHBondContact O-N 3.05Å; I107-V111 PolarHBondContact O-N 3.08Å; I107-C340 HydrophobicContact CG2-CB 3.71Å; I107-G371 WeakPolarHBondContact CG1-O 3.39Å; I107-G371 PolarHBondContact N-O 2.98Å; I107-G399 WeakPolarHBondContact CD1-O 3.26Å
108V97.4Very high96.5Very high1 Ų123.1 Ų23.11%0.00612%0.116CC..Hα-helixtrans-54.2-34.2-171.164.70000114.2Y32 T61 D63 M110 V111 D128Y32-V108 HydrophobicContact CG-CG2 4.39Å; T61-V108 HydrophobicContact CG2-CB 3.72Å; T61-V108 HydrophobicContact CG2-CG2 4.08Å; D63-V108 PolarHBondContact OD2-N 2.92Å; V108-M110 VanDerWaalsContact C-N 3.32Å; V108-M110 PolarHBondContact O-N 3.26Å; V108-V111 VanDerWaalsContact O-CG2 3.25Å; V108-V111 WeakPolarHBondContact O-CG2 3.33Å; V108-D128 HydrophobicContact CG1-CB 4.33Å
109H97.9Very high96.6Very high1 Ų124.1 Ų24.11%0.00512%0.121CC..Hα-helixtrans-86.61.1177.7-55.9-46.5000114.5I107 P113 D128 H130 T131 T133 H134 C340I107-H109 PolarHBondContact O-N 2.99Å; H109-P113 VanDerWaalsContact O-CD 3.3Å; H109-P113 WeakPolarHBondContact O-CD 3.42Å; H109-P113 WeakPolarHBondContact O-CG 3.4Å; H109-D128 IonicContact CD2-OD1 3.42Å; H109-D128 IonicContact NE2-OD1 2.76Å; H109-D128 PolarHBondContact NE2-OD1 3.21Å; H109-H130 PolarHBondContact CD2-O 3.35Å; H109-T131 WeakPolarHBondContact CE1-CA 3.44Å; H109-T131 PolarHBondContact CE1-N 2.94Å; H109-T131 VanDerWaalsContact CE1-N 3.26Å; H109-T131 PolarHBondContact CE1-OG1 3.41Å; H109-T131 PolarHBondContact NE2-N 2.84Å; H109-T133 HydrophobicContact CB-CG2 4.11Å; H109-H134 AromaticContact ND1-CD2 3.72Å; H109-H134 AromaticContact ND1-NE2 3.07Å; H109-H134 PolarHBondContact ND1-NE2 2.76Å; H109-C340 HydrophobicContact CB-CB 4.22Å
110M96.8Very high96.8Very high5 Ų522.7 Ų22.73%0.02511%0.112CC..Hα-helixtrans-94.7-43.3170.7-57.8-69.4-65.700110.8I107 V108 G112 P113 E114 R344 V375I107-M110 HydrophobicContact CB-CG 3.89Å; I107-M110 WeakPolarHBondContact O-CA 3.25Å; I107-M110 VanDerWaalsContact O-CB 3.27Å; I107-M110 WeakPolarHBondContact O-CB 3.28Å; I107-M110 PolarHBondContact O-N 3.05Å; V108-M110 VanDerWaalsContact C-N 3.32Å; V108-M110 PolarHBondContact O-N 3.26Å; M110-G112 VanDerWaalsContact C-N 3.3Å; M110-G112 PolarHBondContact O-N 3.01Å; M110-P113 VanDerWaalsContact O-CD 3.29Å; M110-P113 WeakPolarHBondContact O-CD 3.41Å; M110-E114 WeakPolarHBondContact O-CB 3.5Å; M110-E114 WeakPolarHBondContact O-CG 3.41Å; M110-E114 PolarHBondContact O-N 3.47Å; M110-R344 HydrophobicContact CE-CB 4.26Å; M110-R344 HydrophobicContact CE-CG 3.52Å; M110-R344 HydrophobicContact SD-CG 3.92Å; M110-V375 HydrophobicContact CE-CG2 4.2Å
111V97Very high97Very high2 Ų221 Ų211%0.01211%0.105CC..Hα-helixtrans-65.5-32.4-173.7-60.10000113F59 T61 A98 I107 V108 T115F59-V111 HydrophobicContact CD1-CG2 4.04Å; F59-V111 HydrophobicContact CE1-CB 3.93Å; F59-V111 HydrophobicContact CE1-CG2 3.7Å; T61-V111 HydrophobicContact CG2-CG2 4.12Å; A98-V111 HydrophobicContact CB-CG1 4.31Å; I107-V111 PolarHBondContact O-N 3.08Å; V108-V111 VanDerWaalsContact O-CG2 3.25Å; V108-V111 WeakPolarHBondContact O-CG2 3.33Å; V111-T115 WeakPolarHBondContact O-CB 3.37Å; V111-T115 VanDerWaalsContact O-CG2 3.32Å; V111-T115 WeakPolarHBondContact O-CG2 3.2Å; V111-T115 PolarHBondContact O-N 2.94Å; V111-T115 VanDerWaalsContact O-N 3.11Å; V111-T115 PolarHBondContact O-OG1 3.4Å
112G96.9Very high97.2Very high0 Ų021.4 Ų21.40%010%0.1CC..Hα-helixtrans-62.5-59.3176.800000112.6Y32 M110 T115 G116 R117 S118Y32-G112 WeakPolarHBondContact OH-CA 3.25Å; M110-G112 VanDerWaalsContact C-N 3.3Å; M110-G112 PolarHBondContact O-N 3.01Å; G112-T115 PolarHBondContact O-OG1 3.03Å; G112-G116 PolarHBondContact O-N 3.22Å; G112-R117 PolarHBondContact O-N 3.42Å; G112-S118 PolarHBondContact O-N 3.09Å
113P97.5Very high97.3Very high2 Ų219.2 Ų19.21%0.0139%0.087CC..Hα-helixtrans-54.7-49.2173.5-30.838.3000113.6H109 M110 T115 G116 S118 F137 M217 Y242H109-P113 VanDerWaalsContact O-CD 3.3Å; H109-P113 WeakPolarHBondContact O-CD 3.42Å; H109-P113 WeakPolarHBondContact O-CG 3.4Å; M110-P113 VanDerWaalsContact O-CD 3.29Å; M110-P113 WeakPolarHBondContact O-CD 3.41Å; P113-T115 VanDerWaalsContact C-N 3.3Å; P113-T115 PolarHBondContact O-N 2.88Å; P113-G116 PolarHBondContact O-N 3.26Å; P113-S118 WeakPolarHBondContact CD-OG 3.35Å; P113-F137 HydrophobicContact CB-CE2 4.09Å; P113-F137 HydrophobicContact CB-CZ 3.77Å; P113-F137 HydrophobicContact CG-CE2 3.89Å; P113-F137 HydrophobicContact CG-CZ 4.1Å; P113-M217 HydrophobicContact CB-CE 4.3Å; P113-M217 HydrophobicContact CB-SD 3.87Å; P113-M217 HydrophobicContact CG-SD 3.5Å; P113-M217 WeakPolarHBondContact CG-SD 3.34Å; P113-Y242 HydrophobicContact CB-CE1 4.07Å
114E96.6Very high97.5Very high37 Ų3712.4 Ų12.417%0.1736%0.055CC..Hα-helixtrans-63.2-35.3-174.7-73.7171.6-178.700113.2M110 G116 R246 S372 V375M110-E114 WeakPolarHBondContact O-CB 3.5Å; M110-E114 WeakPolarHBondContact O-CG 3.41Å; M110-E114 PolarHBondContact O-N 3.47Å; E114-G116 VanDerWaalsContact C-N 3.33Å; E114-R246 WeakPolarHBondContact O-CD 3.47Å; E114-S372 VanDerWaalsContact OE1-CB 3.29Å; E114-S372 WeakPolarHBondContact OE1-CB 3.39Å; E114-S372 PolarHBondContact OE1-OG 3.27Å; E114-S372 WeakPolarHBondContact OE2-CB 3.24Å; E114-S372 PolarHBondContact OE2-OG 3.36Å; E114-S372 VanDerWaalsContact OE2-OG 3.05Å; E114-V375 WeakPolarHBondContact OE1-CG2 3.42Å
115T96Very high97.7Very high14 Ų147.9 Ų7.99%0.0864%0.038CC..Hα-helixtrans-87.2-5.2177.461.80000113V111 G112 P113 R117 D247 A248V111-T115 WeakPolarHBondContact O-CB 3.37Å; V111-T115 VanDerWaalsContact O-CG2 3.32Å; V111-T115 WeakPolarHBondContact O-CG2 3.2Å; V111-T115 PolarHBondContact O-N 2.94Å; V111-T115 VanDerWaalsContact O-N 3.11Å; V111-T115 PolarHBondContact O-OG1 3.4Å; G112-T115 PolarHBondContact O-OG1 3.03Å; P113-T115 VanDerWaalsContact C-N 3.3Å; P113-T115 PolarHBondContact O-N 2.88Å; T115-R117 VanDerWaalsContact C-N 3.3Å; T115-R117 WeakPolarHBondContact OG1-CG 3.14Å; T115-R117 PolarHBondContact OG1-NH1 3.3Å; T115-D247 PolarHBondContact O-N 2.97Å; T115-A248 WeakPolarHBondContact O-CA 3.28Å; T115-A248 VanDerWaalsContact O-CB 3.24Å; T115-A248 WeakPolarHBondContact O-CB 3.44Å; T115-A248 PolarHBondContact O-N 3.36Å
116G97.2Very high97.7Very high0 Ų07.9 Ų7.90%04%0.038CC..THydrogen-bonded Turntrans73.121-17500000113.5G112 P113 E114 Q119G112-G116 PolarHBondContact O-N 3.22Å; P113-G116 PolarHBondContact O-N 3.26Å; E114-G116 VanDerWaalsContact C-N 3.33Å; G116-Q119 VanDerWaalsContact O-CG 3.26Å; G116-Q119 WeakPolarHBondContact O-CG 3.36Å; G116-Q119 PolarHBondContact O-NE2 3.49Å
117R97.8Very high97.8Very high37 Ų378.4 Ų8.414%0.144%0.044CC..  trans-78.3-32.4173.9-74.8178.4169.383.1-3.9111.8Y32 D96 G112 T115 Q119 K122 A248Y32-R117 HydrophobicContact CE1-CB 4.34Å; Y32-R117 WeakPolarHBondContact OH-CB 3.45Å; D96-R117 IonicContact OD2-CZ 3.77Å; D96-R117 IonicContact OD2-NH2 2.65Å; D96-R117 PolarHBondContact OD2-NH2 2.81Å; G112-R117 PolarHBondContact O-N 3.42Å; T115-R117 VanDerWaalsContact C-N 3.3Å; T115-R117 WeakPolarHBondContact OG1-CG 3.14Å; T115-R117 PolarHBondContact OG1-NH1 3.3Å; R117-Q119 PolarHBondContact O-N 2.62Å; R117-K122 WeakPolarHBondContact O-CD 3.39Å; R117-K122 PolarHBondContact O-NZ 3.19Å; R117-A248 HydrophobicContact CG-CB 3.58Å
118S97.9Very high97.7Very high1 Ų19.4 Ų9.41%0.0075%0.049CC..SBendtrans-70117.1165.3-47.50000108.7Y32 G112 P113 H134Y32-S118 PolarHBondContact OH-N 3.46Å; G112-S118 PolarHBondContact O-N 3.09Å; P113-S118 WeakPolarHBondContact CD-OG 3.35Å; S118-H134 PolarHBondContact OG-CE1 2.72Å; S118-H134 PolarHBondContact OG-ND1 3.36Å
119Q98.2Very high97.7Very high20 Ų2011.1 Ų11.19%0.0936%0.061CC..  trans-141.6151.7-177.6-62.3177.424.600109.3G116 R117 K122 V243 A248 W262G116-Q119 VanDerWaalsContact O-CG 3.26Å; G116-Q119 WeakPolarHBondContact O-CG 3.36Å; G116-Q119 PolarHBondContact O-NE2 3.49Å; R117-Q119 PolarHBondContact O-N 2.62Å; Q119-K122 HydrophobicContact CB-CD 4.11Å; Q119-K122 HydrophobicContact CB-CG 4.3Å; Q119-V243 HydrophobicContact CG-CG1 4.25Å; Q119-A248 PolarHBondContact NE2-O 2.99Å; Q119-W262 HydrophobicContact CB-CZ2 4.17Å; Q119-W262 HydrophobicContact CG-CZ2 4.47Å
120P98.8Very high97.6Very high4 Ų411.3 Ų11.33%0.0266%0.062CC..THydrogen-bonded Turntrans-57146.9170.3-14.523.9000111.3K122 F137 P235 T239 F240 W262 L265P120-K122 VanDerWaalsContact C-N 3.34Å; P120-F137 WeakPolarHBondContact CA-O 3.5Å; P120-F137 WeakPolarHBondContact CB-O 3.34Å; P120-F137 WeakPolarHBondContact CG-O 3.42Å; P120-P235 HydrophobicContact CB-CB 3.74Å; P120-P235 HydrophobicContact CB-CG 3.99Å; P120-P235 HydrophobicContact CG-CB 3.75Å; P120-T239 HydrophobicContact CG-CG2 3.87Å; P120-F240 HydrophobicContact CG-CE1 4.46Å; P120-W262 HydrophobicContact CB-CB 4Å; P120-W262 HydrophobicContact CB-CD2 4.08Å; P120-W262 HydrophobicContact CB-CG 3.63Å; P120-W262 HydrophobicContact CG-CB 4.21Å; P120-W262 HydrophobicContact CG-CD2 3.67Å; P120-W262 HydrophobicContact CG-CE3 4.09Å; P120-W262 HydrophobicContact CG-CG 3.74Å; P120-W262 PolarHBondContact O-NE1 3.25Å; P120-L265 HydrophobicContact CB-CD1 4.04Å
121G98.3Very high97.7Very high3 Ų311.1 Ų11.13%0.0316%0.061CC..THydrogen-bonded Turntrans89.2-6.8176.100000115.3H14 G138 L265H14-G121 PolarHBondContact CE1-O 3.23Å; H14-G121 PolarHBondContact NE2-O 2.85Å; G121-G138 PolarHBondContact N-O 3.4Å; G121-L265 VanDerWaalsContact CA-CD1 3.42Å; G121-L265 VanDerWaalsContact N-CD1 3.34Å
122K98.5Very high97.8Very high33 Ų3311 Ų1114%0.1436%0.06CC..  trans-89.3153.7-174.8-72.1-167.3172.8-173.30113.6D29 Q30 R117 Q119 P120 V124 A139 I140D29-K122 HydrophobicContact CB-CB 4.05Å; D29-K122 HydrophobicContact CB-CD 4.14Å; D29-K122 HydrophobicContact CB-CG 3.91Å; D29-K122 WeakPolarHBondContact OD2-CA 3.47Å; Q30-K122 HydrophobicContact CB-CD 4.45Å; R117-K122 WeakPolarHBondContact O-CD 3.39Å; R117-K122 PolarHBondContact O-NZ 3.19Å; Q119-K122 HydrophobicContact CB-CD 4.11Å; Q119-K122 HydrophobicContact CB-CG 4.3Å; P120-K122 VanDerWaalsContact C-N 3.34Å; K122-V124 HydrophobicContact CB-CG2 3.92Å; K122-A139 HydrophobicContact CB-CB 4.47Å; K122-A139 CarbonylContact O-C 3.56Å; K122-A139 WeakPolarHBondContact O-CA 3.41Å; K122-A139 VanDerWaalsContact O-CB 3.29Å; K122-A139 WeakPolarHBondContact O-CB 3.36Å; K122-I140 PolarHBondContact O-N 3.33Å
123F98.7Very high97.9Very high0 Ų011 Ų110%06%0.06CC..EExtended strand (participates in β ladder)trans-101.3115.8161.1-158.1-73.1000110.2H14 M26 Y27 V28 D29 Q30 V125 I140 F142 I158 Q160H14-F123 HydrophobicContact CB-CD2 3.93Å; H14-F123 AromaticContact CG-CD2 3.93Å; M26-F123 HydrophobicContact CB-CD2 4.33Å; M26-F123 HydrophobicContact CB-CE1 4.28Å; M26-F123 HydrophobicContact CB-CE2 3.67Å; M26-F123 HydrophobicContact CB-CZ 3.62Å; M26-F123 HydrophobicContact CE-CE2 4.02Å; M26-F123 HydrophobicContact CG-CE2 3.93Å; M26-F123 HydrophobicContact CG-CZ 3.94Å; Y27-F123 VanDerWaalsContact O-CB 3.31Å; Y27-F123 WeakPolarHBondContact O-CB 3.26Å; Y27-F123 WeakPolarHBondContact O-CG 3.39Å; V28-F123 HydrophobicContact CG2-CD1 4.09Å; V28-F123 HydrophobicContact CG2-CE1 4.34Å; D29-F123 PolarHBondContact N-O 3.02Å; D29-F123 PolarHBondContact OD2-N 2.83Å; Q30-F123 PolarHBondContact N-O 3.47Å; F123-V125 HydrophobicContact CD1-CG1 4.08Å; F123-V125 HydrophobicContact CE1-CG1 3.79Å; F123-I140 CarbonylContact C-O 3.6Å; F123-I140 WeakPolarHBondContact CA-O 3.5Å; F123-I140 HydrophobicContact CD2-CB 3.95Å; F123-I140 HydrophobicContact CD2-CD1 4.29Å; F123-I140 HydrophobicContact CD2-CG2 3.7Å; F123-I140 HydrophobicContact CE1-CG2 4.49Å; F123-I140 HydrophobicContact CE2-CB 4.29Å; F123-I140 HydrophobicContact CE2-CD1 4.38Å; F123-I140 HydrophobicContact CE2-CG2 3.56Å; F123-I140 HydrophobicContact CG-CB 4.46Å; F123-I140 HydrophobicContact CG-CG2 4.26Å; F123-I140 HydrophobicContact CZ-CG2 4.01Å; F123-F142 HydrophobicContact CD1-CE1 4.48Å; F123-F142 AromaticContact CE1-CE1 3.45Å; F123-F142 HydrophobicContact CE1-CE1 3.45Å; F123-F142 VanDerWaalsContact CE1-CE1 3.45Å; F123-F142 AromaticContact CE1-CZ 3.6Å; F123-F142 HydrophobicContact CE1-CZ 3.6Å; F123-F142 HydrophobicContact CE2-CE1 4.28Å; F123-F142 AromaticContact CZ-CE1 3.34Å; F123-F142 HydrophobicContact CZ-CE1 3.34Å; F123-F142 AromaticContact CZ-CZ 3.62Å; F123-F142 HydrophobicContact CZ-CZ 3.62Å; F123-I158 HydrophobicContact CE1-CG2 3.9Å; F123-I158 HydrophobicContact CZ-CG2 4.27Å; F123-Q160 HydrophobicContact CZ-CG 4.41Å
124V98.9Very high97.9Very high0 Ų010.9 Ų10.90%06%0.059CC..EExtended strand (participates in β ladder)trans-120.8129.7-169.6-174.80000110.5Q30 Y32 K122 T131 H134 A139 I140 A141 F142Q30-V124 HydrophobicContact CB-CG1 4.4Å; Q30-V124 HydrophobicContact CB-CG2 4.22Å; Q30-V124 WeakPolarHBondContact O-CA 3.41Å; Y32-V124 HydrophobicContact CD2-CG1 3.64Å; Y32-V124 HydrophobicContact CE2-CG1 3.47Å; Y32-V124 VanDerWaalsContact CE2-CG1 3.47Å; K122-V124 HydrophobicContact CB-CG2 3.92Å; V124-T131 HydrophobicContact CG1-CG2 4.1Å; V124-H134 HydrophobicContact CB-CB 4.46Å; V124-H134 HydrophobicContact CG1-CB 4.28Å; V124-H134 HydrophobicContact CG2-CB 4.46Å; V124-A139 HydrophobicContact CG2-CB 4.36Å; V124-I140 PolarHBondContact N-O 3.04Å; V124-A141 HydrophobicContact CB-CB 3.98Å; V124-A141 VanDerWaalsContact O-CA 3.28Å; V124-A141 WeakPolarHBondContact O-CA 3.47Å; V124-F142 PolarHBondContact O-N 3.01Å
125V98.8Very high98Very high0 Ų09.1 Ų9.10%05%0.051CC..EExtended strand (participates in β ladder)trans-133.4152.4176.4-59.70000111.4V28 Q30 H31 Y32 F123 F142 I144 V152V28-V125 HydrophobicContact CG1-CG2 3.61Å; V28-V125 HydrophobicContact CG2-CG1 4.47Å; V28-V125 HydrophobicContact CG2-CG2 4.21Å; Q30-V125 PolarHBondContact O-N 3.44Å; H31-V125 WeakPolarHBondContact CA-O 3.48Å; H31-V125 HydrophobicContact CB-CG2 4.48Å; H31-V125 PolarHBondContact CD2-O 3.14Å; Y32-V125 PolarHBondContact N-O 3.19Å; F123-V125 HydrophobicContact CD1-CG1 4.08Å; F123-V125 HydrophobicContact CE1-CG1 3.79Å; V125-F142 HydrophobicContact CG1-CE1 4.32Å; V125-F142 HydrophobicContact CG1-CE2 4.15Å; V125-F142 HydrophobicContact CG1-CZ 3.97Å; V125-I144 HydrophobicContact CB-CD1 3.9Å; V125-I144 HydrophobicContact CB-CG1 4.19Å; V125-I144 HydrophobicContact CB-CG2 4.04Å; V125-I144 HydrophobicContact CG1-CG2 4.07Å; V125-I144 HydrophobicContact CG2-CD1 3.79Å; V125-V152 HydrophobicContact CG2-CG1 4.21Å; V125-V152 HydrophobicContact CG2-CG2 4.13Å
126C98.5Very high98.2Very high0 Ų08.5 Ų8.50%05%0.047CC..EExtended strand (participates in β ladder)trans-153.9158.1173.1-170.60000109.8Y32 D128 T131 G143 I144Y32-C126 VanDerWaalsContact C-SG 3.53Å; Y32-C126 WeakPolarHBondContact O-CA 3.32Å; Y32-C126 PolarHBondContact O-SG 3.4Å; C126-D128 PolarHBondContact O-N 3.15Å; C126-T131 HydrophobicContact CB-CG2 4.15Å; C126-T131 WeakPolarHBondContact CB-OG1 3.45Å; C126-G143 CarbonylContact O-C 3.46Å; C126-G143 VanDerWaalsContact O-CA 3.28Å; C126-G143 WeakPolarHBondContact O-CA 3.48Å; C126-I144 WeakPolarHBondContact O-CG1 3.18Å; C126-I144 PolarHBondContact O-N 2.87Å
127G97.7Very high98.2Very high13 Ų138.5 Ų8.513%0.1345%0.047CC..SBendtrans-68.721.1168.200000115.4H34 T37 I144H34-G127 VanDerWaalsContact NE2-C 3.34Å; H34-G127 PolarHBondContact NE2-O 2.9Å; T37-G127 VanDerWaalsContact CG2-O 3.26Å; T37-G127 WeakPolarHBondContact CG2-O 3.31Å; G127-I144 WeakPolarHBondContact CA-O 3.5Å
128D97.1Very high98.3Very high25 Ų256.7 Ų6.713%0.1344%0.04CC..SBendtrans-123.1139.2177.5-173-81.1000110.8H64 V108 H109 C126 H130 T131 G143H64-D128 IonicContact CE1-OD2 2.84Å; H64-D128 IonicContact NE2-OD2 3.98Å; H64-D128 PolarHBondContact NE2-OD2 3.44Å; V108-D128 HydrophobicContact CG1-CB 4.33Å; H109-D128 IonicContact CD2-OD1 3.42Å; H109-D128 IonicContact NE2-OD1 2.76Å; H109-D128 PolarHBondContact NE2-OD1 3.21Å; C126-D128 PolarHBondContact O-N 3.15Å; D128-H130 VanDerWaalsContact C-N 3.33Å; D128-H130 PolarHBondContact O-N 3.34Å; D128-H130 WeakPolarHBondContact OD1-CA 3.36Å; D128-H130 WeakPolarHBondContact OD1-CB 3.33Å; D128-H130 IonicContact OD1-CG 2.82Å; D128-H130 PolarHBondContact OD1-N 2.83Å; D128-H130 IonicContact OD1-ND1 3.24Å; D128-H130 PolarHBondContact OD1-ND1 3.3Å; D128-T131 PolarHBondContact O-N 3.41Å; D128-T131 PolarHBondContact O-OG1 2.93Å; D128-G143 WeakPolarHBondContact O-CA 3.41Å
129S95.8Very high98.3Very high37 Ų376.7 Ų6.726%0.2594%0.041SC..G310 helixtrans-62.5-37.4-177.859.10000113.2T131 I224 R423S129-T131 PolarHBondContact O-N 3.24Å; S129-T131 VanDerWaalsContact O-N 3.08Å; S129-I224 WeakPolarHBondContact O-CD1 3.46Å; S129-I224 VanDerWaalsContact O-CG1 3.28Å; S129-I224 WeakPolarHBondContact O-CG1 3.42Å; S129-R423 PolarHBondContact OG-NH2 3.17Å
130H97.6Very high98.3Very high5 Ų55.8 Ų5.82%0.0234%0.036CC..G310 helixtrans-81.816.8-173.9-55.392.1000113.6H109 D128 A132 T133 N221 E225 N422 R423H109-H130 PolarHBondContact CD2-O 3.35Å; D128-H130 VanDerWaalsContact C-N 3.33Å; D128-H130 PolarHBondContact O-N 3.34Å; D128-H130 WeakPolarHBondContact OD1-CA 3.36Å; D128-H130 WeakPolarHBondContact OD1-CB 3.33Å; D128-H130 IonicContact OD1-CG 2.82Å; D128-H130 PolarHBondContact OD1-N 2.83Å; D128-H130 IonicContact OD1-ND1 3.24Å; D128-H130 PolarHBondContact OD1-ND1 3.3Å; H130-A132 PolarHBondContact O-N 2.98Å; H130-T133 VanDerWaalsContact O-CB 3.3Å; H130-T133 WeakPolarHBondContact O-CB 3.48Å; H130-T133 PolarHBondContact O-N 2.82Å; H130-T133 PolarHBondContact O-OG1 2.96Å; H130-N221 PolarHBondContact CD2-OD1 2.93Å; H130-E225 IonicContact CD2-OE2 3.41Å; H130-E225 IonicContact NE2-OE1 3.78Å; H130-E225 PolarHBondContact NE2-OE1 2.65Å; H130-E225 IonicContact NE2-OE2 3.15Å; H130-E225 PolarHBondContact NE2-OE2 2.96Å; H130-N422 PolarHBondContact CD2-ND2 3.4Å; H130-N422 PolarHBondContact CE1-ND2 3.23Å; H130-N422 VanDerWaalsContact NE2-CG 3.34Å; H130-N422 PolarHBondContact NE2-ND2 3.11Å; H130-R423 PolarHBondContact CE1-NH2 3.49Å; H130-R423 PolarHBondContact NE2-NH2 3.47Å
131T98.6Very high98.3Very high0 Ų05.6 Ų5.60%04%0.035CC..G310 helixtrans-53.8-24.3167.4-53.50000112H109 V124 C126 D128 S129 T133 H134 A141 F142H109-T131 WeakPolarHBondContact CE1-CA 3.44Å; H109-T131 PolarHBondContact CE1-N 2.94Å; H109-T131 VanDerWaalsContact CE1-N 3.26Å; H109-T131 PolarHBondContact CE1-OG1 3.41Å; H109-T131 PolarHBondContact NE2-N 2.84Å; V124-T131 HydrophobicContact CG1-CG2 4.1Å; C126-T131 HydrophobicContact CB-CG2 4.15Å; C126-T131 WeakPolarHBondContact CB-OG1 3.45Å; D128-T131 PolarHBondContact O-N 3.41Å; D128-T131 PolarHBondContact O-OG1 2.93Å; S129-T131 PolarHBondContact O-N 3.24Å; S129-T131 VanDerWaalsContact O-N 3.08Å; T131-T133 PolarHBondContact O-N 3.17Å; T131-H134 PolarHBondContact O-CD2 3.11Å; T131-H134 PolarHBondContact O-N 3.18Å; T131-A141 HydrophobicContact CG2-CB 4.25Å; T131-A141 WeakPolarHBondContact O-CB 3.46Å; T131-F142 VanDerWaalsContact CB-C 3.43Å; T131-F142 WeakPolarHBondContact CG2-O 3.17Å
132A98.3Very high98.3Very high0 Ų05.5 Ų5.50%03%0.034CC..G310 helixtrans-49.4-25.9169.400000114H130 H134 G135 A141 A220 I224H130-A132 PolarHBondContact O-N 2.98Å; A132-H134 PolarHBondContact O-N 3.03Å; A132-G135 PolarHBondContact O-N 2.81Å; A132-A141 WeakPolarHBondContact CA-O 3.34Å; A132-A220 CarbonylContact C-O 3.16Å; A132-A220 VanDerWaalsContact C-O 3.3Å; A132-A220 WeakPolarHBondContact CB-O 3.46Å; A132-A220 WeakPolarHBondContact O-CB 3.38Å; A132-I224 HydrophobicContact CB-CD1 3.75Å; A132-I224 HydrophobicContact CB-CG1 4.01Å
133T98.7Very high98.3Very high0 Ų05.3 Ų5.30%04%0.041CC..G310 helixtrans-46.3-39.3171.9-53.70000113.1H109 H130 T131 G135 A136 M217 N221H109-T133 HydrophobicContact CB-CG2 4.11Å; H130-T133 VanDerWaalsContact O-CB 3.3Å; H130-T133 WeakPolarHBondContact O-CB 3.48Å; H130-T133 PolarHBondContact O-N 2.82Å; H130-T133 PolarHBondContact O-OG1 2.96Å; T131-T133 PolarHBondContact O-N 3.17Å; T133-G135 PolarHBondContact O-N 3.05Å; T133-A136 WeakPolarHBondContact O-CB 3.36Å; T133-A136 PolarHBondContact O-N 3.04Å; T133-M217 HydrophobicContact CG2-CB 3.84Å; T133-M217 HydrophobicContact CG2-CG 3.98Å; T133-M217 HydrophobicContact CG2-SD 4.17Å; T133-N221 WeakPolarHBondContact OG1-CB 3.46Å; T133-N221 PolarHBondContact OG1-ND2 3.33Å
134H98.7Very high98.3Very high0 Ų05.9 Ų5.90%04%0.044CC..G310 helixtrans-70.9-17.1-177.1-56.9-78.6000112.9Y32 H109 S118 V124 T131 A132 A136 F137 A141Y32-H134 AromaticContact CD2-NE2 3.72Å; Y32-H134 AromaticContact CE2-CE1 3.46Å; Y32-H134 VanDerWaalsContact CE2-CE1 3.46Å; Y32-H134 WeakPolarHBondContact CE2-CE1 3.25Å; Y32-H134 AromaticContact CE2-ND1 3.96Å; Y32-H134 AromaticContact CE2-NE2 3.58Å; Y32-H134 AromaticContact CZ-CE1 3.99Å; H109-H134 AromaticContact ND1-CD2 3.72Å; H109-H134 AromaticContact ND1-NE2 3.07Å; H109-H134 PolarHBondContact ND1-NE2 2.76Å; S118-H134 PolarHBondContact OG-CE1 2.72Å; S118-H134 PolarHBondContact OG-ND1 3.36Å; V124-H134 HydrophobicContact CB-CB 4.46Å; V124-H134 HydrophobicContact CG1-CB 4.28Å; V124-H134 HydrophobicContact CG2-CB 4.46Å; T131-H134 PolarHBondContact O-CD2 3.11Å; T131-H134 PolarHBondContact O-N 3.18Å; A132-H134 PolarHBondContact O-N 3.03Å; H134-A136 PolarHBondContact O-N 2.99Å; H134-F137 WeakPolarHBondContact O-CB 3.33Å; H134-F137 PolarHBondContact O-N 2.89Å; H134-F137 VanDerWaalsContact O-N 3.15Å; H134-A141 HydrophobicContact CB-CB 3.7Å
135G98.7Very high98.2Very high0 Ų07.7 Ų7.70%06%0.062CC..G310 helixtrans-68.2-17.7176.800000114A132 T133 F137 G138 A139 G231 L232 M233A132-G135 PolarHBondContact O-N 2.81Å; T133-G135 PolarHBondContact O-N 3.05Å; G135-F137 PolarHBondContact O-N 3.2Å; G135-G138 PolarHBondContact O-N 3.42Å; G135-A139 VanDerWaalsContact CA-O 3.28Å; G135-A139 WeakPolarHBondContact CA-O 3.21Å; G135-G231 CarbonylContact C-O 3.57Å; G135-G231 VanDerWaalsContact CA-O 3.28Å; G135-G231 WeakPolarHBondContact CA-O 3.41Å; G135-L232 VanDerWaalsContact O-CA 3.27Å; G135-L232 WeakPolarHBondContact O-CA 3.43Å; G135-M233 PolarHBondContact O-N 2.88Å
136A98.8Very high98.1Very high0 Ų010.1 Ų10.10%08%0.077CC..G310 helixtrans-55.2-21.5168.400000113.6T133 H134 M213 R216 M217 A220T133-A136 WeakPolarHBondContact O-CB 3.36Å; T133-A136 PolarHBondContact O-N 3.04Å; H134-A136 PolarHBondContact O-N 2.99Å; A136-M213 HydrophobicContact CB-CE 4.29Å; A136-M213 WeakPolarHBondContact O-CE 3.18Å; A136-R216 HydrophobicContact CB-CB 3.95Å; A136-M217 HydrophobicContact CB-CB 4.31Å; A136-M217 HydrophobicContact CB-CG 3.73Å; A136-A220 HydrophobicContact CB-CB 3.9Å
137F98.8Very high98Very high0 Ų014.9 Ų14.90%011%0.111CC..G310 helixtrans-88.81.4177.4-67.9-99.7000113.5P113 P120 H134 G135 M213 M217 T239 Y242 V243P113-F137 HydrophobicContact CB-CE2 4.09Å; P113-F137 HydrophobicContact CB-CZ 3.77Å; P113-F137 HydrophobicContact CG-CE2 3.89Å; P113-F137 HydrophobicContact CG-CZ 4.1Å; P120-F137 WeakPolarHBondContact CA-O 3.5Å; P120-F137 WeakPolarHBondContact CB-O 3.34Å; P120-F137 WeakPolarHBondContact CG-O 3.42Å; H134-F137 WeakPolarHBondContact O-CB 3.33Å; H134-F137 PolarHBondContact O-N 2.89Å; H134-F137 VanDerWaalsContact O-N 3.15Å; G135-F137 PolarHBondContact O-N 3.2Å; F137-M213 HydrophobicContact CD1-CE 3.74Å; F137-M213 HydrophobicContact CD2-CE 3.89Å; F137-M213 HydrophobicContact CE1-CE 3.66Å; F137-M213 HydrophobicContact CE2-CE 3.8Å; F137-M213 HydrophobicContact CG-CE 3.84Å; F137-M213 HydrophobicContact CZ-CE 3.66Å; F137-M217 HydrophobicContact CE2-CE 4.5Å; F137-M217 HydrophobicContact CE2-CG 3.91Å; F137-M217 HydrophobicContact CE2-SD 3.67Å; F137-M217 HydrophobicContact CZ-CE 4.43Å; F137-M217 HydrophobicContact CZ-SD 4.12Å; F137-T239 HydrophobicContact CB-CG2 4.31Å; F137-T239 HydrophobicContact CD1-CG2 3.96Å; F137-T239 HydrophobicContact CG-CG2 4.49Å; F137-Y242 AromaticContact CE1-CD1 3.74Å; F137-Y242 HydrophobicContact CE1-CD1 3.74Å; F137-Y242 HydrophobicContact CE1-CE1 4.12Å; F137-Y242 AromaticContact CZ-CD1 3.94Å; F137-Y242 HydrophobicContact CZ-CD1 3.94Å; F137-Y242 AromaticContact CZ-CE1 3.86Å; F137-Y242 HydrophobicContact CZ-CE1 3.86Å; F137-V243 HydrophobicContact CD1-CG2 3.91Å; F137-V243 HydrophobicContact CE1-CG2 3.93Å
138G98.6Very high98Very high0 Ų017.4 Ų17.40%012%0.119CC..SBendtrans75.947-16900000112.1L10 G121 G135 M233L10-G138 WeakPolarHBondContact CD1-O 3.39Å; G121-G138 PolarHBondContact N-O 3.4Å; G135-G138 PolarHBondContact O-N 3.42Å; G138-M233 WeakPolarHBondContact CA-O 3.38Å; G138-M233 PolarHBondContact N-O 3.36Å
139A98.7Very high98.1Very high1 Ų116.2 Ų16.21%0.00811%0.113CC..  trans-122.2151.8177.400000110.4K122 V124 G135K122-A139 HydrophobicContact CB-CB 4.47Å; K122-A139 CarbonylContact O-C 3.56Å; K122-A139 WeakPolarHBondContact O-CA 3.41Å; K122-A139 VanDerWaalsContact O-CB 3.29Å; K122-A139 WeakPolarHBondContact O-CB 3.36Å; V124-A139 HydrophobicContact CG2-CB 4.36Å; G135-A139 VanDerWaalsContact CA-O 3.28Å; G135-A139 WeakPolarHBondContact CA-O 3.21Å
140I98.7Very high98.2Very high0 Ų016.9 Ų16.90%011%0.112CC..EExtended strand (participates in β ladder)trans-80.6119.5163.2-73173.3000106.5F7 L10 W11 K122 F123 V124 F142 M230F7-I140 HydrophobicContact CD2-CD1 4.08Å; F7-I140 HydrophobicContact CD2-CG1 4.14Å; F7-I140 HydrophobicContact CE2-CD1 3.85Å; F7-I140 HydrophobicContact CE2-CG1 4.17Å; L10-I140 HydrophobicContact CB-CD1 3.59Å; L10-I140 HydrophobicContact CB-CG1 3.83Å; L10-I140 HydrophobicContact CD1-CG1 4.06Å; W11-I140 HydrophobicContact CB-CD1 4.26Å; W11-I140 HydrophobicContact CE3-CD1 4.11Å; K122-I140 PolarHBondContact O-N 3.33Å; F123-I140 CarbonylContact C-O 3.6Å; F123-I140 WeakPolarHBondContact CA-O 3.5Å; F123-I140 HydrophobicContact CD2-CB 3.95Å; F123-I140 HydrophobicContact CD2-CD1 4.29Å; F123-I140 HydrophobicContact CD2-CG2 3.7Å; F123-I140 HydrophobicContact CE1-CG2 4.49Å; F123-I140 HydrophobicContact CE2-CB 4.29Å; F123-I140 HydrophobicContact CE2-CD1 4.38Å; F123-I140 HydrophobicContact CE2-CG2 3.56Å; F123-I140 HydrophobicContact CG-CB 4.46Å; F123-I140 HydrophobicContact CG-CG2 4.26Å; F123-I140 HydrophobicContact CZ-CG2 4.01Å; V124-I140 PolarHBondContact N-O 3.04Å; I140-F142 HydrophobicContact CG2-CD1 4.01Å; I140-F142 HydrophobicContact CG2-CE1 3.92Å; I140-M230 HydrophobicContact CG1-SD 4.44Å; I140-M230 HydrophobicContact CG2-CE 4.24Å; I140-M230 HydrophobicContact CG2-SD 3.87Å
141A98.8Very high98.3Very high1 Ų120 Ų201%0.00813%0.126CC..EExtended strand (participates in β ladder)trans-143.9125.3-175.600000112.2V124 T131 A132 H134 M230V124-A141 HydrophobicContact CB-CB 3.98Å; V124-A141 VanDerWaalsContact O-CA 3.28Å; V124-A141 WeakPolarHBondContact O-CA 3.47Å; T131-A141 HydrophobicContact CG2-CB 4.25Å; T131-A141 WeakPolarHBondContact O-CB 3.46Å; A132-A141 WeakPolarHBondContact CA-O 3.34Å; H134-A141 HydrophobicContact CB-CB 3.7Å; A141-M230 VanDerWaalsContact O-CB 3.31Å; A141-M230 WeakPolarHBondContact O-CB 3.26Å
142F98.4Very high98.3Very high1 Ų120 Ų200%0.00413%0.126CC..EExtended strand (participates in β ladder)trans-157.2157.3-179.660.3-88.6000113.1F123 V124 V125 T131 I140 I144 I158 Q160 K229 M230F123-F142 HydrophobicContact CD1-CE1 4.48Å; F123-F142 AromaticContact CE1-CE1 3.45Å; F123-F142 HydrophobicContact CE1-CE1 3.45Å; F123-F142 VanDerWaalsContact CE1-CE1 3.45Å; F123-F142 AromaticContact CE1-CZ 3.6Å; F123-F142 HydrophobicContact CE1-CZ 3.6Å; F123-F142 HydrophobicContact CE2-CE1 4.28Å; F123-F142 AromaticContact CZ-CE1 3.34Å; F123-F142 HydrophobicContact CZ-CE1 3.34Å; F123-F142 AromaticContact CZ-CZ 3.62Å; F123-F142 HydrophobicContact CZ-CZ 3.62Å; V124-F142 PolarHBondContact O-N 3.01Å; V125-F142 HydrophobicContact CG1-CE1 4.32Å; V125-F142 HydrophobicContact CG1-CE2 4.15Å; V125-F142 HydrophobicContact CG1-CZ 3.97Å; T131-F142 VanDerWaalsContact CB-C 3.43Å; T131-F142 WeakPolarHBondContact CG2-O 3.17Å; I140-F142 HydrophobicContact CG2-CD1 4.01Å; I140-F142 HydrophobicContact CG2-CE1 3.92Å; F142-I144 HydrophobicContact CD2-CG2 3.83Å; F142-I144 HydrophobicContact CE2-CG2 3.53Å; F142-I158 HydrophobicContact CE2-CD1 4.48Å; F142-Q160 HydrophobicContact CE2-CG 4.37Å; F142-Q160 HydrophobicContact CZ-CG 3.74Å; F142-K229 HydrophobicContact CB-CG 4Å; F142-K229 VanDerWaalsContact CB-O 3.3Å; F142-K229 WeakPolarHBondContact CB-O 3.29Å; F142-K229 VanDerWaalsContact CD2-CE 3.44Å; F142-K229 HydrophobicContact CG-CG 4.31Å; F142-M230 HydrophobicContact CD1-CE 3.71Å; F142-M230 HydrophobicContact CE1-CE 4.27Å; F142-M230 HydrophobicContact CG-CE 4.34Å
143G98.2Very high98.3Very high28 Ų2820 Ų2029%0.28913%0.126SC..EExtended strand (participates in β ladder)trans-76.1146.117700000113C126 D128C126-G143 CarbonylContact O-C 3.46Å; C126-G143 VanDerWaalsContact O-CA 3.28Å; C126-G143 WeakPolarHBondContact O-CA 3.48Å; D128-G143 WeakPolarHBondContact O-CA 3.41Å
144I98.2Very high98.3Very high13 Ų1321.2 Ų21.27%0.06714%0.136CC..  trans-129.7155.5-178.159.4165.8000111.5V125 C126 G127 F142 E148 V149 V152 I158V125-I144 HydrophobicContact CB-CD1 3.9Å; V125-I144 HydrophobicContact CB-CG1 4.19Å; V125-I144 HydrophobicContact CB-CG2 4.04Å; V125-I144 HydrophobicContact CG1-CG2 4.07Å; V125-I144 HydrophobicContact CG2-CD1 3.79Å; C126-I144 WeakPolarHBondContact O-CG1 3.18Å; C126-I144 PolarHBondContact O-N 2.87Å; G127-I144 WeakPolarHBondContact CA-O 3.5Å; F142-I144 HydrophobicContact CD2-CG2 3.83Å; F142-I144 HydrophobicContact CE2-CG2 3.53Å; I144-E148 WeakPolarHBondContact CA-OE2 3.35Å; I144-E148 HydrophobicContact CB-CB 3.81Å; I144-E148 WeakPolarHBondContact CB-OE2 3.5Å; I144-E148 HydrophobicContact CD1-CB 4.09Å; I144-E148 HydrophobicContact CG1-CB 4.38Å; I144-E148 HydrophobicContact CG2-CB 4.49Å; I144-V149 HydrophobicContact CD1-CB 4.42Å; I144-V149 HydrophobicContact CD1-CG2 3.76Å; I144-V149 HydrophobicContact CG1-CG2 3.85Å; I144-V152 HydrophobicContact CD1-CG2 4.02Å; I144-I158 HydrophobicContact CB-CD1 4.27Å; I144-I158 HydrophobicContact CD1-CD1 4.4Å; I144-I158 HydrophobicContact CG2-CD1 3.51Å
145G97Very high98.3Very high37 Ų3723.6 Ų23.638%0.38115%0.151SC..  trans-77.1164.9177.400000113.3S147 E148 V149G145-S147 VanDerWaalsContact C-N 3.28Å; G145-S147 PolarHBondContact O-N 3.18Å; G145-E148 PolarHBondContact N-OE2 2.82Å; G145-E148 CarbonylContact O-C 3.54Å; G145-E148 WeakPolarHBondContact O-CA 3.45Å; G145-E148 WeakPolarHBondContact O-CB 3.42Å; G145-E148 PolarHBondContact O-N 3.47Å; G145-V149 WeakPolarHBondContact O-CG2 3.27Å; G145-V149 PolarHBondContact O-N 3.35Å
146T96.6Very high98.2Very high51 Ų5123.7 Ų23.731%0.31315%0.151SC..Hα-helixtrans-54.9-39.3178.7-64.40000113.6T37 Q40 A41 E148 V149 E150T37-T146 PolarHBondContact O-OG1 3.42Å; Q40-T146 HydrophobicContact CB-CG2 3.79Å; A41-T146 HydrophobicContact CB-CG2 4.49Å; T146-E148 VanDerWaalsContact C-N 3.32Å; T146-E148 PolarHBondContact O-N 3.14Å; T146-V149 WeakPolarHBondContact O-CB 3.38Å; T146-V149 PolarHBondContact O-N 3.02Å; T146-E150 PolarHBondContact O-N 3.26Å; T146-E150 VanDerWaalsContact O-N 3.08Å
147S96.8Very high98.2Very high101 Ų10124.4 Ų24.471%0.70616%0.156SC*.Hα-helixtrans-66.1-35.2176-56.40000112.5G145 E150 H151G145-S147 VanDerWaalsContact C-N 3.28Å; G145-S147 PolarHBondContact O-N 3.18Å; S147-E150 PolarHBondContact O-N 3.19Å; S147-H151 PolarHBondContact O-N 3.26Å
148E98Very high98.2Very high66 Ų6624.5 Ų24.531%0.30816%0.156SC..Hα-helixtrans-72.1-36.2174.3-69.8177124.400111.2I144 G145 T146 E150 H151 V152 I158 Q160I144-E148 WeakPolarHBondContact CA-OE2 3.35Å; I144-E148 HydrophobicContact CB-CB 3.81Å; I144-E148 WeakPolarHBondContact CB-OE2 3.5Å; I144-E148 HydrophobicContact CD1-CB 4.09Å; I144-E148 HydrophobicContact CG1-CB 4.38Å; I144-E148 HydrophobicContact CG2-CB 4.49Å; G145-E148 PolarHBondContact N-OE2 2.82Å; G145-E148 CarbonylContact O-C 3.54Å; G145-E148 WeakPolarHBondContact O-CA 3.45Å; G145-E148 WeakPolarHBondContact O-CB 3.42Å; G145-E148 PolarHBondContact O-N 3.47Å; T146-E148 VanDerWaalsContact C-N 3.32Å; T146-E148 PolarHBondContact O-N 3.14Å; E148-E150 VanDerWaalsContact C-N 3.3Å; E148-E150 PolarHBondContact O-N 3.35Å; E148-H151 WeakPolarHBondContact O-CB 3.41Å; E148-H151 PolarHBondContact O-N 3.05Å; E148-H151 VanDerWaalsContact O-N 3.1Å; E148-V152 WeakPolarHBondContact O-CG2 3.21Å; E148-V152 PolarHBondContact O-N 2.94Å; E148-I158 HydrophobicContact CB-CD1 3.88Å; E148-I158 HydrophobicContact CG-CD1 4.08Å; E148-Q160 PolarHBondContact OE1-NE2 3.28Å
149V98.6Very high98.2Very high0 Ų030.3 Ų30.30%018%0.178CC..Hα-helixtrans-56.7-46.4172.3170.90000110.1A41 I144 G145 T146 H151 V152 F153A41-V149 HydrophobicContact CB-CB 4.11Å; A41-V149 HydrophobicContact CB-CG1 3.64Å; I144-V149 HydrophobicContact CD1-CB 4.42Å; I144-V149 HydrophobicContact CD1-CG2 3.76Å; I144-V149 HydrophobicContact CG1-CG2 3.85Å; G145-V149 WeakPolarHBondContact O-CG2 3.27Å; G145-V149 PolarHBondContact O-N 3.35Å; T146-V149 WeakPolarHBondContact O-CB 3.38Å; T146-V149 PolarHBondContact O-N 3.02Å; V149-H151 VanDerWaalsContact C-N 3.35Å; V149-H151 PolarHBondContact O-N 3.41Å; V149-V152 PolarHBondContact O-N 2.87Å; V149-F153 HydrophobicContact CG1-CD2 4.17Å; V149-F153 HydrophobicContact CG1-CE2 3.72Å; V149-F153 HydrophobicContact CG1-CZ 3.93Å; V149-F153 WeakPolarHBondContact O-CG 3.34Å; V149-F153 PolarHBondContact O-N 3.37Å
150E98.3Very high98.2Very high51 Ų5130.8 Ų30.824%0.23818%0.18CC..Hα-helixtrans-61.7-43174.6-171.2-174.8149.400111.8A41 L45 R50 T146 S147 E148 V152 F153 A154A41-E150 HydrophobicContact CB-CB 3.81Å; L45-E150 HydrophobicContact CD2-CG 4.05Å; L45-E150 HydrophobicContact CG-CG 4.44Å; R50-E150 IonicContact NH1-OE1 2.73Å; T146-E150 PolarHBondContact O-N 3.26Å; T146-E150 VanDerWaalsContact O-N 3.08Å; S147-E150 PolarHBondContact O-N 3.19Å; E148-E150 VanDerWaalsContact C-N 3.3Å; E148-E150 PolarHBondContact O-N 3.35Å; E150-V152 PolarHBondContact O-N 3.49Å; E150-F153 WeakPolarHBondContact O-CB 3.19Å; E150-F153 PolarHBondContact O-N 3.44Å; E150-A154 WeakPolarHBondContact O-CB 3.21Å; E150-A154 PolarHBondContact O-N 3.41Å
151H98.3Very high98Very high69 Ų6934.6 Ų34.632%0.31920%0.204SC..Hα-helixtrans-60.9-44.6178.8-168.986.1000112S147 E148 V149 A154 T155 C157S147-H151 PolarHBondContact O-N 3.26Å; E148-H151 WeakPolarHBondContact O-CB 3.41Å; E148-H151 PolarHBondContact O-N 3.05Å; E148-H151 VanDerWaalsContact O-N 3.1Å; V149-H151 VanDerWaalsContact C-N 3.35Å; V149-H151 PolarHBondContact O-N 3.41Å; H151-A154 PolarHBondContact O-N 3.36Å; H151-T155 WeakPolarHBondContact O-CB 3.42Å; H151-T155 PolarHBondContact O-N 2.89Å; H151-T155 PolarHBondContact O-OG1 3.34Å; H151-C157 PolarHBondContact CD2-O 3.1Å
152V98.8Very high98Very high0 Ų036.4 Ų36.40%021%0.211CC..Hα-helixtrans-65.4-41.6175.7177.60000110.2V28 H31 V125 I144 E148 V149 E150 A154 T155 Q156 I158V28-V152 HydrophobicContact CB-CG1 4.22Å; V28-V152 HydrophobicContact CG1-CG1 4.1Å; V28-V152 HydrophobicContact CG2-CG1 4.19Å; V28-V152 HydrophobicContact CG2-CG2 4.24Å; H31-V152 HydrophobicContact CB-CG1 4.08Å; V125-V152 HydrophobicContact CG2-CG1 4.21Å; V125-V152 HydrophobicContact CG2-CG2 4.13Å; I144-V152 HydrophobicContact CD1-CG2 4.02Å; E148-V152 WeakPolarHBondContact O-CG2 3.21Å; E148-V152 PolarHBondContact O-N 2.94Å; V149-V152 PolarHBondContact O-N 2.87Å; E150-V152 PolarHBondContact O-N 3.49Å; V152-A154 VanDerWaalsContact C-N 3.3Å; V152-A154 PolarHBondContact O-N 3.27Å; V152-T155 PolarHBondContact O-N 2.87Å; V152-Q156 VanDerWaalsContact O-CA 3.26Å; V152-Q156 WeakPolarHBondContact O-CA 3.17Å; V152-Q156 PolarHBondContact O-N 3.04Å; V152-I158 HydrophobicContact CG2-CB 4.04Å; V152-I158 HydrophobicContact CG2-CD1 4.26Å; V152-I158 HydrophobicContact CG2-CG1 4.49Å
153F98.7Very high97.9Very high0 Ų037.2 Ų37.20%022%0.217CC..Hα-helixtrans-57.4-43.8173.3-73.1-31.2000112.6H31 I33 A41 F42 L45 V52 R53 T58 V149 E150H31-F153 AromaticContact CE1-CD1 3.49Å; H31-F153 VanDerWaalsContact CE1-CD1 3.49Å; H31-F153 WeakPolarHBondContact CE1-CD1 3.26Å; H31-F153 AromaticContact CE1-CE1 3.38Å; H31-F153 WeakPolarHBondContact CE1-CE1 3.39Å; H31-F153 AromaticContact ND1-CD1 3.48Å; H31-F153 WeakPolarHBondContact ND1-CD1 3.36Å; H31-F153 AromaticContact ND1-CE1 3.51Å; I33-F153 HydrophobicContact CD1-CE1 4.26Å; I33-F153 HydrophobicContact CD1-CZ 4.02Å; I33-F153 HydrophobicContact CG2-CE1 3.73Å; I33-F153 HydrophobicContact CG2-CZ 3.71Å; A41-F153 HydrophobicContact CB-CD2 3.91Å; A41-F153 HydrophobicContact CB-CE2 3.75Å; F42-F153 HydrophobicContact CD1-CE2 4.03Å; F42-F153 HydrophobicContact CD1-CZ 4.4Å; F42-F153 HydrophobicContact CD2-CE2 4.02Å; F42-F153 HydrophobicContact CD2-CZ 4.23Å; F42-F153 HydrophobicContact CE1-CE1 4.45Å; F42-F153 AromaticContact CE1-CE2 3.96Å; F42-F153 HydrophobicContact CE1-CE2 3.96Å; F42-F153 AromaticContact CE1-CZ 3.87Å; F42-F153 HydrophobicContact CE1-CZ 3.87Å; F42-F153 AromaticContact CE2-CE2 3.94Å; F42-F153 HydrophobicContact CE2-CE2 3.94Å; F42-F153 AromaticContact CE2-CZ 3.68Å; F42-F153 HydrophobicContact CE2-CZ 3.68Å; F42-F153 HydrophobicContact CG-CE2 4.07Å; F42-F153 HydrophobicContact CZ-CE1 4.19Å; F42-F153 AromaticContact CZ-CE2 3.91Å; F42-F153 HydrophobicContact CZ-CE2 3.91Å; F42-F153 AromaticContact CZ-CZ 3.48Å; F42-F153 HydrophobicContact CZ-CZ 3.48Å; F42-F153 VanDerWaalsContact CZ-CZ 3.48Å; L45-F153 HydrophobicContact CD1-CB 3.66Å; L45-F153 HydrophobicContact CD1-CD2 3.91Å; L45-F153 HydrophobicContact CD1-CG 4.09Å; L45-F153 HydrophobicContact CD2-CB 4.22Å; L45-F153 HydrophobicContact CG-CB 4.36Å; V52-F153 CarbonylContact C-O 3.37Å; V52-F153 WeakPolarHBondContact CA-O 3.32Å; V52-F153 HydrophobicContact CG1-CD1 4.23Å; V52-F153 HydrophobicContact CG2-CB 4.27Å; V52-F153 HydrophobicContact CG2-CD1 4.24Å; V52-F153 HydrophobicContact CG2-CG 4.24Å; R53-F153 WeakPolarHBondContact CB-O 3.34Å; R53-F153 PolarHBondContact N-O 2.86Å; T58-F153 HydrophobicContact CG2-CE1 3.85Å; V149-F153 HydrophobicContact CG1-CD2 4.17Å; V149-F153 HydrophobicContact CG1-CE2 3.72Å; V149-F153 HydrophobicContact CG1-CZ 3.93Å; V149-F153 WeakPolarHBondContact O-CG 3.34Å; V149-F153 PolarHBondContact O-N 3.37Å; E150-F153 WeakPolarHBondContact O-CB 3.19Å; E150-F153 PolarHBondContact O-N 3.44Å
154A98.4Very high97.9Very high26 Ų2641.6 Ų41.622%0.21523%0.228CC..Hα-helixtrans-74-31-176.100000113.3L45 E150 H151 V152L45-A154 HydrophobicContact CD2-CB 4.07Å; E150-A154 WeakPolarHBondContact O-CB 3.21Å; E150-A154 PolarHBondContact O-N 3.41Å; H151-A154 PolarHBondContact O-N 3.36Å; V152-A154 VanDerWaalsContact C-N 3.3Å; V152-A154 PolarHBondContact O-N 3.27Å
155T98.2Very high97.8Very high51 Ų5142.5 Ų42.531%0.31323%0.231SC..Hα-helixtrans-125.5-20.4-166.2700000115.2H151 V152 C157H151-T155 WeakPolarHBondContact O-CB 3.42Å; H151-T155 PolarHBondContact O-N 2.89Å; H151-T155 PolarHBondContact O-OG1 3.34Å; V152-T155 PolarHBondContact O-N 2.87Å; T155-C157 PolarHBondContact O-N 2.85Å; T155-C157 PolarHBondContact OG1-N 2.88Å; T155-C157 PolarHBondContact OG1-O 3.35Å
156Q98.6Very high97.9Very high2 Ų240.7 Ų40.71%0.00921%0.213CC..SBendtrans59.220.3-165.2-156.960.736.800114.1Y27 V28 R53 R54 L57 V152Y27-Q156 HydrophobicContact CE2-CB 4.22Å; Y27-Q156 HydrophobicContact CE2-CG 3.91Å; V28-Q156 PolarHBondContact N-O 3.21Å; V28-Q156 WeakPolarHBondContact O-CG 3.39Å; V28-Q156 PolarHBondContact O-NE2 3.37Å; R53-Q156 HydrophobicContact CG-CB 4.27Å; R54-Q156 HydrophobicContact CB-CG 4.17Å; R54-Q156 HydrophobicContact CG-CB 4.11Å; R54-Q156 HydrophobicContact CG-CG 3.84Å; L57-Q156 HydrophobicContact CD1-CG 4.34Å; V152-Q156 VanDerWaalsContact O-CA 3.26Å; V152-Q156 WeakPolarHBondContact O-CA 3.17Å; V152-Q156 PolarHBondContact O-N 3.04Å
157C98.7Very high98Very high14 Ų1440.6 Ų40.610%0.09521%0.208CC..EExtended strand (participates in β ladder)trans-130.5167.9178-57.50000110.4L25 M26 H151 T155L25-C157 HydrophobicContact CD1-CB 3.54Å; L25-C157 HydrophobicContact CD2-CB 4.15Å; L25-C157 HydrophobicContact CG-CB 3.77Å; M26-C157 CarbonylContact O-C 3.49Å; M26-C157 WeakPolarHBondContact O-CA 3.44Å; M26-C157 WeakPolarHBondContact O-CB 3.27Å; H151-C157 PolarHBondContact CD2-O 3.1Å; T155-C157 PolarHBondContact O-N 2.85Å; T155-C157 PolarHBondContact OG1-N 2.88Å; T155-C157 PolarHBondContact OG1-O 3.35Å
158I98.4Very high98.1Very high2 Ų235.8 Ų35.81%0.0118%0.175CC..EExtended strand (participates in β ladder)trans-151.7140.2175-167.8171.4000111.2M26 V28 F123 F142 I144 E148 V152 Q160M26-I158 HydrophobicContact CB-CG2 4.27Å; M26-I158 PolarHBondContact N-O 2.89Å; M26-I158 PolarHBondContact O-N 2.55Å; V28-I158 HydrophobicContact CG2-CB 4.46Å; V28-I158 HydrophobicContact CG2-CG2 3.89Å; F123-I158 HydrophobicContact CE1-CG2 3.9Å; F123-I158 HydrophobicContact CZ-CG2 4.27Å; F142-I158 HydrophobicContact CE2-CD1 4.48Å; I144-I158 HydrophobicContact CB-CD1 4.27Å; I144-I158 HydrophobicContact CD1-CD1 4.4Å; I144-I158 HydrophobicContact CG2-CD1 3.51Å; E148-I158 HydrophobicContact CB-CD1 3.88Å; E148-I158 HydrophobicContact CG-CD1 4.08Å; V152-I158 HydrophobicContact CG2-CB 4.04Å; V152-I158 HydrophobicContact CG2-CD1 4.26Å; V152-I158 HydrophobicContact CG2-CG1 4.49Å; I158-Q160 HydrophobicContact CG2-CG 4.07Å
159W98Very high98.1Very high122 Ų12235.6 Ų35.646%0.46217%0.174SC..EExtended strand (participates in β ladder)trans-79.4129.8175.4-73.3103.2000111.1T17 P23 Q24 L25T17-W159 HydrophobicContact CG2-CH2 4.04Å; P23-W159 HydrophobicContact CB-CE3 4.03Å; P23-W159 VanDerWaalsContact O-CZ3 3.32Å; P23-W159 WeakPolarHBondContact O-CZ3 3.38Å; Q24-W159 CarbonylContact O-C 3.58Å; Q24-W159 WeakPolarHBondContact O-CA 3.44Å; L25-W159 HydrophobicContact CB-CD2 4.15Å; L25-W159 HydrophobicContact CB-CE3 3.95Å; L25-W159 HydrophobicContact CB-CH2 3.8Å; L25-W159 HydrophobicContact CB-CZ2 3.99Å; L25-W159 HydrophobicContact CB-CZ3 3.77Å; L25-W159 HydrophobicContact CD1-CD2 3.99Å; L25-W159 HydrophobicContact CD1-CG 4.16Å; L25-W159 HydrophobicContact CD1-CZ2 4.24Å; L25-W159 HydrophobicContact CD2-CZ2 4.5Å; L25-W159 HydrophobicContact CG-CZ2 4.48Å; L25-W159 VanDerWaalsContact N-CE3 3.33Å; L25-W159 VanDerWaalsContact N-CZ3 3.3Å
160Q97.9Very high98.1Very high11 Ų1135.6 Ų35.65%0.05117%0.174CC..EExtended strand (participates in β ladder)trans-144145.5-179.6-64.3-63.6-45.100111.3W11 P23 Q24 M26 F123 F142 E148 I158W11-Q160 HydrophobicContact CH2-CB 3.6Å; W11-Q160 HydrophobicContact CZ2-CB 4.38Å; W11-Q160 HydrophobicContact CZ3-CB 4.39Å; P23-Q160 CarbonylContact C-O 3.55Å; P23-Q160 WeakPolarHBondContact CA-O 3.48Å; Q24-Q160 PolarHBondContact N-O 2.94Å; Q24-Q160 PolarHBondContact O-N 3.26Å; M26-Q160 HydrophobicContact CG-CB 3.96Å; M26-Q160 HydrophobicContact CG-CG 4.17Å; F123-Q160 HydrophobicContact CZ-CG 4.41Å; F142-Q160 HydrophobicContact CE2-CG 4.37Å; F142-Q160 HydrophobicContact CZ-CG 3.74Å; E148-Q160 PolarHBondContact OE1-NE2 3.28Å; I158-Q160 HydrophobicContact CG2-CG 4.07Å
161V96.4Very high98.1Very high81 Ų8135.4 Ų35.449%0.49118%0.176SC..PPolyproline II helixtrans-92.9131.5168179.90000108P23 P163P23-V161 HydrophobicContact CB-CG2 4.29Å; P23-V161 HydrophobicContact CG-CG2 3.87Å; V161-P163 WeakPolarHBondContact O-CD 3.36Å
162K97.3Very high98.1Very high38 Ų3832.9 Ų32.917%0.16517%0.169CC..PPolyproline II helixtrans-61.7116.1179.3-168.3178177.4-1700110F7 D8 W11 E20F7-K162 HydrophobicContact CE1-CG 3.87Å; F7-K162 HydrophobicContact CZ-CG 4.09Å; D8-K162 WeakPolarHBondContact OD1-CE 3.15Å; D8-K162 IonicContact OD1-NZ 2.75Å; D8-K162 PolarHBondContact OD1-NZ 3.36Å; W11-K162 HydrophobicContact CD2-CB 4.18Å; W11-K162 HydrophobicContact CD2-CD 4.27Å; W11-K162 HydrophobicContact CD2-CG 3.79Å; W11-K162 HydrophobicContact CE3-CG 4.3Å; W11-K162 HydrophobicContact CG-CD 4.02Å; W11-K162 HydrophobicContact CG-CG 4.05Å; W11-K162 VanDerWaalsContact CH2-CA 3.44Å; W11-K162 HydrophobicContact CH2-CB 4.09Å; W11-K162 VanDerWaalsContact CZ2-CA 3.4Å; W11-K162 HydrophobicContact CZ2-CB 3.54Å; W11-K162 HydrophobicContact CZ2-CG 4.12Å; E20-K162 IonicContact OE1-NZ 3.64Å; E20-K162 PolarHBondContact OE1-NZ 3.35Å
163P96.6Very high98Very high19 Ų1939.7 Ų39.712%0.12320%0.198CC..PPolyproline II helixtrans-67.1161.7174.9-21.435.8000111.9V161 G198 A200 M230V161-P163 WeakPolarHBondContact O-CD 3.36Å; P163-G198 WeakPolarHBondContact CB-O 3.43Å; P163-A200 HydrophobicContact CB-CB 4.32Å; P163-M230 HydrophobicContact CG-CE 4.27Å
164K97.5Very high97.9Very high119 Ų11942.4 Ų42.452%0.51722%0.216SC..EExtended strand (participates in β ladder)trans-66.9159.9167.6-67.7-177.3-179.1-1780110.6G198 Y199 A200 D274K164-G198 PolarHBondContact N-O 3.4Å; K164-Y199 HydrophobicContact CB-CD1 3.46Å; K164-Y199 VanDerWaalsContact CB-CD1 3.46Å; K164-Y199 HydrophobicContact CB-CE1 3.54Å; K164-Y199 HydrophobicContact CB-CG 4.28Å; K164-Y199 HydrophobicContact CD-CE1 4.08Å; K164-Y199 HydrophobicContact CG-CE1 4.48Å; K164-Y199 CarbonylContact O-C 3.55Å; K164-Y199 WeakPolarHBondContact O-CA 3.43Å; K164-A200 PolarHBondContact O-N 3.49Å; K164-D274 HydrophobicContact CB-CB 4.13Å; K164-D274 HydrophobicContact CD-CB 4.47Å
165K97.4Very high97.7Very high32 Ų3246.1 Ų46.114%0.13923%0.229CC..EExtended strand (participates in β ladder)trans-97.4123.7179.2-68176.8-72.9171.60110.8S5 F7 D8 E272 Y273 D274 K275S5-K165 WeakPolarHBondContact OG-CD 3.31Å; F7-K165 HydrophobicContact CD1-CD 4.27Å; F7-K165 HydrophobicContact CD1-CG 3.74Å; F7-K165 HydrophobicContact CE1-CG 4.45Å; D8-K165 IonicContact OD1-NZ 2.68Å; D8-K165 WeakPolarHBondContact OD2-CD 3.41Å; D8-K165 WeakPolarHBondContact OD2-CE 3.37Å; D8-K165 IonicContact OD2-NZ 3.03Å; D8-K165 PolarHBondContact OD2-NZ 3.34Å; K165-E272 VanDerWaalsContact CE-O 3.3Å; K165-E272 WeakPolarHBondContact CE-O 3.03Å; K165-E272 PolarHBondContact NZ-O 2.95Å; K165-Y273 HydrophobicContact CB-CD1 3.93Å; K165-D274 PolarHBondContact N-OD2 3.36Å; K165-D274 WeakPolarHBondContact O-CB 3.36Å; K165-D274 PolarHBondContact O-N 3.42Å; K165-K275 PolarHBondContact O-N 2.89Å
166M98.6Very high97.6Very high0 Ų047.3 Ų47.30%023%0.23CC..EExtended strand (participates in β ladder)trans-112.9133168.2-175.3177.8-53.600109.7V168 A195 Y199 A200 V201 E202 F226 K275 I277M166-V168 HydrophobicContact CG-CG2 4.23Å; M166-V168 HydrophobicContact SD-CG2 4.08Å; M166-A195 WeakPolarHBondContact CE-O 3.28Å; M166-Y199 HydrophobicContact CB-CD1 3.75Å; M166-Y199 HydrophobicContact CB-CG 3.95Å; M166-Y199 HydrophobicContact CE-CD1 3.99Å; M166-Y199 HydrophobicContact CE-CD2 3.47Å; M166-Y199 VanDerWaalsContact CE-CD2 3.47Å; M166-Y199 HydrophobicContact CE-CE1 4.29Å; M166-Y199 HydrophobicContact CE-CE2 3.83Å; M166-Y199 HydrophobicContact CE-CG 3.57Å; M166-A200 PolarHBondContact N-O 3.25Å; M166-V201 HydrophobicContact CB-CG2 4.18Å; M166-V201 CarbonylContact O-C 3.39Å; M166-V201 WeakPolarHBondContact O-CA 3.35Å; M166-V201 HydrophobicContact SD-CG2 4.3Å; M166-E202 PolarHBondContact O-N 3.21Å; M166-F226 HydrophobicContact SD-CE1 3.74Å; M166-F226 HydrophobicContact SD-CZ 4.14Å; M166-K275 CarbonylContact C-O 3.57Å; M166-K275 WeakPolarHBondContact CA-O 3.24Å; M166-K275 HydrophobicContact CE-CB 4.38Å; M166-K275 HydrophobicContact CE-CD 3.73Å; M166-K275 HydrophobicContact CE-CG 4.29Å; M166-K275 HydrophobicContact CG-CB 4.18Å; M166-K275 HydrophobicContact CG-CG 4.36Å; M166-I277 HydrophobicContact SD-CD1 3.77Å
167K98.7Very high97.5Very high49 Ų4947.2 Ų47.221%0.21323%0.23CC..EExtended strand (participates in β ladder)trans-99.8128.3167.1-172.7168.562.9170.60109.5E202 C204 Y273 K275 V276 I277K167-E202 WeakPolarHBondContact CA-O 3.38Å; K167-C204 VanDerWaalsContact CG-SG 3.59Å; K167-Y273 HydrophobicContact CB-CD1 3.61Å; K167-Y273 HydrophobicContact CB-CD2 4.1Å; K167-Y273 HydrophobicContact CB-CE1 3.9Å; K167-Y273 HydrophobicContact CB-CE2 4.36Å; K167-Y273 HydrophobicContact CB-CG 3.73Å; K167-Y273 HydrophobicContact CD-CD2 4.12Å; K167-Y273 HydrophobicContact CD-CE1 4.48Å; K167-Y273 HydrophobicContact CD-CE2 3.81Å; K167-Y273 HydrophobicContact CG-CE1 4.44Å; K167-K275 PolarHBondContact N-O 3.27Å; K167-V276 HydrophobicContact CB-CG1 4.37Å; K167-V276 HydrophobicContact CB-CG2 4.27Å; K167-V276 CarbonylContact O-C 3.55Å; K167-V276 WeakPolarHBondContact O-CA 3.45Å; K167-I277 PolarHBondContact O-N 3.36Å
168V98.8Very high97.4Very high0 Ų047 Ų470%023%0.228CC..EExtended strand (participates in β ladder)trans-116.8108.4169.3178.90000107.9M166 F170 L187 V201 E202 Y203 C204 F226 I277M166-V168 HydrophobicContact CG-CG2 4.23Å; M166-V168 HydrophobicContact SD-CG2 4.08Å; V168-F170 HydrophobicContact CG1-CD2 4.06Å; V168-F170 HydrophobicContact CG1-CE2 3.54Å; V168-F170 HydrophobicContact CG1-CZ 4.01Å; V168-L187 HydrophobicContact CG1-CD1 3.92Å; V168-L187 HydrophobicContact CG1-CD2 4.03Å; V168-L187 HydrophobicContact CG2-CD1 4.39Å; V168-L187 HydrophobicContact CG2-CD2 4.34Å; V168-V201 HydrophobicContact CB-CG1 4.14Å; V168-V201 HydrophobicContact CG2-CG1 3.58Å; V168-E202 PolarHBondContact N-O 3.29Å; V168-Y203 HydrophobicContact CB-CD1 3.79Å; V168-Y203 HydrophobicContact CB-CE1 4.07Å; V168-Y203 HydrophobicContact CG1-CD1 4.04Å; V168-Y203 HydrophobicContact CG1-CE1 4.25Å; V168-Y203 HydrophobicContact CG2-CD1 4.49Å; V168-Y203 HydrophobicContact CG2-CE1 4.32Å; V168-Y203 WeakPolarHBondContact O-CA 3.34Å; V168-C204 PolarHBondContact O-N 3.31Å; V168-F226 HydrophobicContact CG2-CE1 4.49Å; V168-I277 CarbonylContact C-O 3.55Å; V168-I277 WeakPolarHBondContact CA-O 3.47Å; V168-I277 HydrophobicContact CG1-CG2 4.38Å; V168-I277 HydrophobicContact CG2-CB 4.25Å
169E98.6Very high97.4Very high62 Ų6248.3 Ų48.329%0.2923%0.233SC..EExtended strand (participates in β ladder)trans-100.5114.6-177.1-170.6176.1-139.800110.5V171 C204 I277 T278 I279E169-V171 HydrophobicContact CG-CG1 3.8Å; E169-C204 CarbonylContact C-O 3.52Å; E169-C204 WeakPolarHBondContact CA-O 3.49Å; E169-I277 PolarHBondContact N-O 3.01Å; E169-T278 CarbonylContact O-C 3.59Å; E169-T278 VanDerWaalsContact O-CA 3.29Å; E169-T278 WeakPolarHBondContact O-CA 3.39Å; E169-I279 PolarHBondContact O-N 3.31Å
170F98.7Very high97.4Very high0 Ų042.7 Ų42.70%021%0.212CC..EExtended strand (participates in β ladder)trans-94.7113.4172-67.7-92000109.8V168 F183 L187 Y203 C204 G205 E206 A207 I208 I279 V281V168-F170 HydrophobicContact CG1-CD2 4.06Å; V168-F170 HydrophobicContact CG1-CE2 3.54Å; V168-F170 HydrophobicContact CG1-CZ 4.01Å; F170-F183 HydrophobicContact CD1-CB 4.15Å; F170-F183 HydrophobicContact CD1-CD2 4.26Å; F170-F183 HydrophobicContact CD1-CG 4.35Å; F170-F183 HydrophobicContact CE1-CB 3.74Å; F170-F183 HydrophobicContact CE1-CG 4.42Å; F170-F183 WeakPolarHBondContact CE1-O 3.1Å; F170-F183 HydrophobicContact CG-CD2 4.47Å; F170-F183 HydrophobicContact CZ-CB 4.14Å; F170-L187 HydrophobicContact CZ-CB 4.15Å; F170-L187 HydrophobicContact CZ-CD2 4.47Å; F170-Y203 AromaticContact CE2-CD1 3.88Å; F170-Y203 HydrophobicContact CE2-CD1 3.88Å; F170-Y203 HydrophobicContact CE2-CE1 4.4Å; F170-C204 PolarHBondContact N-O 3.32Å; F170-G205 CarbonylContact O-C 3.47Å; F170-G205 WeakPolarHBondContact O-CA 3.26Å; F170-E206 PolarHBondContact O-N 3Å; F170-A207 HydrophobicContact CB-CB 3.83Å; F170-A207 WeakPolarHBondContact O-CB 3.43Å; F170-A207 PolarHBondContact O-N 2.85Å; F170-I208 HydrophobicContact CB-CD1 4.39Å; F170-I208 HydrophobicContact CB-CG1 4.16Å; F170-I208 HydrophobicContact CD2-CD1 3.69Å; F170-I208 HydrophobicContact CD2-CG1 3.91Å; F170-I208 HydrophobicContact CE2-CD1 4.29Å; F170-I208 HydrophobicContact CG-CD1 4.28Å; F170-I208 HydrophobicContact CG-CG1 4.44Å; F170-I279 CarbonylContact C-O 3.58Å; F170-I279 WeakPolarHBondContact CA-O 3.28Å; F170-I279 HydrophobicContact CD1-CB 3.77Å; F170-I279 HydrophobicContact CD1-CD1 4.45Å; F170-I279 HydrophobicContact CD1-CG2 3.82Å; F170-I279 HydrophobicContact CE1-CB 3.92Å; F170-I279 HydrophobicContact CE1-CD1 3.73Å; F170-I279 HydrophobicContact CE1-CG1 4.38Å; F170-I279 HydrophobicContact CE1-CG2 3.88Å; F170-I279 HydrophobicContact CZ-CD1 4.09Å; F170-V281 HydrophobicContact CB-CG1 4.27Å; F170-V281 HydrophobicContact CD1-CG1 3.7Å; F170-V281 HydrophobicContact CG-CG1 4.46Å
171V98.4Very high97.4Very high46 Ų4642.2 Ų42.228%0.27921%0.209SC..EExtended strand (participates in β ladder)trans-108.3157.7-177.1-58.70000111.3E169 T278 I279 D280 V281E169-V171 HydrophobicContact CG-CG1 3.8Å; V171-T278 HydrophobicContact CG1-CG2 3.95Å; V171-T278 HydrophobicContact CG2-CG2 3.91Å; V171-I279 PolarHBondContact N-O 2.59Å; V171-D280 HydrophobicContact CG2-CB 3.99Å; V171-D280 WeakPolarHBondContact O-CA 3.17Å; V171-V281 WeakPolarHBondContact O-CG2 3.45Å; V171-V281 PolarHBondContact O-N 2.95Å
172G97.7Very high97.5Very high17 Ų1738.3 Ų38.318%0.17519%0.186CC..SBendtrans84.1-175.9177.900000113.7S282G172-S282 VanDerWaalsContact CA-OG 3.28Å; G172-S282 WeakPolarHBondContact CA-OG 3.29Å
173K96.9Very high97.6Very high142 Ų14236.6 Ų36.662%0.61718%0.178SC*.  trans-116.8125.2-176.4-67-175.5-178.1-179.60110.1E206 S282K173-E206 WeakPolarHBondContact CE-OE1 3.3Å; K173-E206 IonicContact NZ-OE1 2.77Å; K173-S282 PolarHBondContact N-OG 2.69Å; K173-S282 WeakPolarHBondContact O-CA 3.49Å
174P96.2Very high97.7Very high57 Ų5735.7 Ų35.737%0.3717%0.173SC..  trans-60.9147-177.727.7-35.8000111.3V178 F183 V281P174-V178 HydrophobicContact CB-CB 4.08Å; P174-V178 HydrophobicContact CB-CG1 4.28Å; P174-F183 HydrophobicContact CB-CE1 3.82Å; P174-F183 HydrophobicContact CB-CZ 3.84Å; P174-F183 HydrophobicContact CG-CE1 4.39Å; P174-F183 HydrophobicContact CG-CZ 3.92Å; P174-V281 HydrophobicContact CB-CG2 4.36Å
175Q94.2Very high97.8Very high104 Ų10430 Ų3049%0.48615%0.148SC..  trans-67.5156.2167.5-61.5-63-46.700109.8G177 V178 S282Q175-G177 PolarHBondContact O-N 3.1Å; Q175-V178 HydrophobicContact CB-CG2 4.25Å; Q175-V178 WeakPolarHBondContact O-CB 3.21Å; Q175-V178 WeakPolarHBondContact O-CG2 2.9Å; Q175-V178 PolarHBondContact O-N 3.39Å; Q175-V178 VanDerWaalsContact O-N 3.12Å; Q175-S282 VanDerWaalsContact CG-O 3.31Å; Q175-S282 WeakPolarHBondContact CG-O 3.4Å; Q175-S282 PolarHBondContact NE2-O 2.86Å
176K95.3Very high97.8Very high77 Ų7729 Ų2934%0.33515%0.146SC..THydrogen-bonded Turntrans-44.1133.5170.7172.9-177.7-177.1-145.80111V178 R456 L458 V461 Q462K176-V178 VanDerWaalsContact C-N 3.31Å; K176-V178 PolarHBondContact O-N 2.95Å; K176-R456 PolarHBondContact NZ-O 3.1Å; K176-R456 WeakPolarHBondContact O-CG 3.4Å; K176-L458 WeakPolarHBondContact CE-O 3.46Å; K176-L458 PolarHBondContact NZ-O 2.8Å; K176-V461 HydrophobicContact CD-CG2 4.25Å; K176-V461 WeakPolarHBondContact CE-O 3.23Å; K176-V461 HydrophobicContact CG-CG2 3.73Å; K176-Q462 WeakPolarHBondContact CA-OXT 3.45Å
177G96.6Very high97.8Very high0 Ų029 Ų290%015%0.146CC..THydrogen-bonded Turntrans80.34.4176.900000115.8Q175 Y179Q175-G177 PolarHBondContact O-N 3.1Å; G177-Y179 VanDerWaalsContact C-CE2 3.43Å; G177-Y179 WeakPolarHBondContact O-CD2 3.24Å; G177-Y179 VanDerWaalsContact O-CE2 3.26Å; G177-Y179 WeakPolarHBondContact O-CE2 3.38Å
178V97.9Very high97.8Very high9 Ų926.7 Ų26.76%0.05514%0.136CC..  trans-102.5128.1172.1-175.60000108.9P174 Q175 K176 D182 F183 L284 P286P174-V178 HydrophobicContact CB-CB 4.08Å; P174-V178 HydrophobicContact CB-CG1 4.28Å; Q175-V178 HydrophobicContact CB-CG2 4.25Å; Q175-V178 WeakPolarHBondContact O-CB 3.21Å; Q175-V178 WeakPolarHBondContact O-CG2 2.9Å; Q175-V178 PolarHBondContact O-N 3.39Å; Q175-V178 VanDerWaalsContact O-N 3.12Å; K176-V178 VanDerWaalsContact C-N 3.31Å; K176-V178 PolarHBondContact O-N 2.95Å; V178-D182 HydrophobicContact CG1-CB 3.76Å; V178-F183 HydrophobicContact CG1-CD1 4.11Å; V178-F183 HydrophobicContact CG1-CE1 3.81Å; V178-L284 HydrophobicContact CG1-CB 4.39Å; V178-L284 HydrophobicContact CG1-CD2 3.8Å; V178-L284 HydrophobicContact CG1-CG 3.96Å; V178-L284 VanDerWaalsContact CG2-O 3.27Å; V178-L284 WeakPolarHBondContact CG2-O 3.35Å; V178-P286 HydrophobicContact CG2-CG 4.38Å
179Y97.8Very high97.8Very high30 Ų3028.2 Ų28.212%0.11815%0.148CC..  trans-123.4174-174.9-58.1-85.5000111.4G177 K181 D182 F183 L350 A441 V461G177-Y179 VanDerWaalsContact C-CE2 3.43Å; G177-Y179 WeakPolarHBondContact O-CD2 3.24Å; G177-Y179 VanDerWaalsContact O-CE2 3.26Å; G177-Y179 WeakPolarHBondContact O-CE2 3.38Å; Y179-K181 PolarHBondContact O-N 3.34Å; Y179-K181 VanDerWaalsContact O-N 3.09Å; Y179-D182 PolarHBondContact N-OD2 3.43Å; Y179-D182 WeakPolarHBondContact O-CA 3.35Å; Y179-D182 VanDerWaalsContact O-CB 3.32Å; Y179-D182 WeakPolarHBondContact O-CB 3.2Å; Y179-D182 PolarHBondContact O-N 2.88Å; Y179-F183 WeakPolarHBondContact O-CD1 3.42Å; Y179-F183 PolarHBondContact O-N 3.08Å; Y179-L350 HydrophobicContact CD1-CD2 3.82Å; Y179-L350 HydrophobicContact CD2-CD2 4.44Å; Y179-L350 HydrophobicContact CE1-CD1 4.05Å; Y179-L350 HydrophobicContact CE1-CD2 3.45Å; Y179-L350 VanDerWaalsContact CE1-CD2 3.45Å; Y179-L350 HydrophobicContact CE1-CG 4.4Å; Y179-L350 HydrophobicContact CE2-CD2 4.13Å; Y179-L350 HydrophobicContact CG-CD2 4.31Å; Y179-L350 WeakPolarHBondContact OH-CD1 3.48Å; Y179-A441 HydrophobicContact CD2-CB 4.01Å; Y179-A441 HydrophobicContact CE2-CB 3.32Å; Y179-V461 WeakPolarHBondContact OH-CB 3.46Å
180S98.2Very high97.8Very high3 Ų331 Ų312%0.02116%0.161CC..Hα-helixtrans-52.5-32.1177.557.40000114.8D182 F183 I184 E215S180-D182 VanDerWaalsContact C-N 3.31Å; S180-D182 PolarHBondContact O-N 2.82Å; S180-F183 WeakPolarHBondContact O-CB 3.19Å; S180-F183 PolarHBondContact O-N 2.65Å; S180-I184 PolarHBondContact O-N 3.18Å; S180-E215 WeakPolarHBondContact CB-O 3.41Å; S180-E215 WeakPolarHBondContact OG-CA 3.43Å; S180-E215 WeakPolarHBondContact OG-CB 3.36Å; S180-E215 PolarHBondContact OG-O 3.08Å
181K98.5Very high97.7Very high1 Ų135 Ų350%0.00418%0.177CC..Hα-helixtrans-62.5-40173.7-176.754.2166.3-670111.8Y179 F183 I184 L185 T218 M222 T341 N342 T420 S421 C438Y179-K181 PolarHBondContact O-N 3.34Å; Y179-K181 VanDerWaalsContact O-N 3.09Å; K181-F183 VanDerWaalsContact C-N 3.31Å; K181-I184 HydrophobicContact CD-CG2 4.42Å; K181-I184 WeakPolarHBondContact O-CG2 3.48Å; K181-L185 HydrophobicContact CD-CD1 4.21Å; K181-L185 HydrophobicContact CD-CG 4.3Å; K181-L185 HydrophobicContact CG-CD1 4.08Å; K181-L185 WeakPolarHBondContact O-CB 3.32Å; K181-L185 VanDerWaalsContact O-CG 3.26Å; K181-L185 WeakPolarHBondContact O-CG 3.35Å; K181-L185 PolarHBondContact O-N 3.29Å; K181-L185 VanDerWaalsContact O-N 3.08Å; K181-T218 HydrophobicContact CB-CG2 4Å; K181-T218 HydrophobicContact CD-CG2 4.11Å; K181-M222 HydrophobicContact CD-SD 3.6Å; K181-M222 VanDerWaalsContact CD-SD 3.6Å; K181-M222 WeakPolarHBondContact CE-SD 3.21Å; K181-T341 HydrophobicContact CD-CG2 4.39Å; K181-N342 PolarHBondContact NZ-OD1 2.72Å; K181-T420 PolarHBondContact NZ-O 3.49Å; K181-S421 WeakPolarHBondContact CE-O 3.38Å; K181-S421 PolarHBondContact NZ-O 2.78Å; K181-C438 PolarHBondContact NZ-O 3.04Å; K181-C438 VanDerWaalsContact NZ-O 3.12Å
182D98.6Very high97.7Very high0 Ų033.4 Ų33.40%017%0.17CC..Hα-helixtrans-69.1-33.4177.6-52.8-68000110.8V178 Y179 S180 A186 L284 M287V178-D182 HydrophobicContact CG1-CB 3.76Å; Y179-D182 PolarHBondContact N-OD2 3.43Å; Y179-D182 WeakPolarHBondContact O-CA 3.35Å; Y179-D182 VanDerWaalsContact O-CB 3.32Å; Y179-D182 WeakPolarHBondContact O-CB 3.2Å; Y179-D182 PolarHBondContact O-N 2.88Å; S180-D182 VanDerWaalsContact C-N 3.31Å; S180-D182 PolarHBondContact O-N 2.82Å; D182-A186 VanDerWaalsContact O-CB 3.23Å; D182-A186 WeakPolarHBondContact O-CB 3.18Å; D182-A186 PolarHBondContact O-N 3.35Å; D182-L284 HydrophobicContact CB-CD2 4.42Å; D182-M287 HydrophobicContact CB-CB 4.3Å; D182-M287 HydrophobicContact CB-CG 4.07Å; D182-M287 WeakPolarHBondContact O-CG 3.41Å; D182-M287 PolarHBondContact OD1-N 2.9Å
183F98.7Very high97.6Very high1 Ų134.2 Ų34.20%0.00417%0.171CC..Hα-helixtrans-62.7-49.7178-66.511000111.4F170 P174 V178 Y179 S180 K181 A186 L187 A207 L211 I219 V281 L284F170-F183 HydrophobicContact CD1-CB 4.15Å; F170-F183 HydrophobicContact CD1-CD2 4.26Å; F170-F183 HydrophobicContact CD1-CG 4.35Å; F170-F183 HydrophobicContact CE1-CB 3.74Å; F170-F183 HydrophobicContact CE1-CG 4.42Å; F170-F183 WeakPolarHBondContact CE1-O 3.1Å; F170-F183 HydrophobicContact CG-CD2 4.47Å; F170-F183 HydrophobicContact CZ-CB 4.14Å; P174-F183 HydrophobicContact CB-CE1 3.82Å; P174-F183 HydrophobicContact CB-CZ 3.84Å; P174-F183 HydrophobicContact CG-CE1 4.39Å; P174-F183 HydrophobicContact CG-CZ 3.92Å; V178-F183 HydrophobicContact CG1-CD1 4.11Å; V178-F183 HydrophobicContact CG1-CE1 3.81Å; Y179-F183 WeakPolarHBondContact O-CD1 3.42Å; Y179-F183 PolarHBondContact O-N 3.08Å; S180-F183 WeakPolarHBondContact O-CB 3.19Å; S180-F183 PolarHBondContact O-N 2.65Å; K181-F183 VanDerWaalsContact C-N 3.31Å; F183-A186 PolarHBondContact O-N 3.3Å; F183-L187 PolarHBondContact O-N 2.91Å; F183-A207 HydrophobicContact CE2-CB 3.77Å; F183-A207 HydrophobicContact CZ-CB 4.29Å; F183-L211 HydrophobicContact CE2-CD2 4.24Å; F183-I219 HydrophobicContact CB-CD1 4.31Å; F183-I219 HydrophobicContact CD2-CD1 4.17Å; F183-V281 HydrophobicContact CD1-CB 4.43Å; F183-V281 HydrophobicContact CD1-CG1 3.91Å; F183-V281 HydrophobicContact CD2-CG1 4.17Å; F183-V281 HydrophobicContact CE1-CB 3.96Å; F183-V281 HydrophobicContact CE1-CG1 3.87Å; F183-V281 HydrophobicContact CE1-CG2 4.36Å; F183-V281 HydrophobicContact CE2-CG1 4.13Å; F183-V281 HydrophobicContact CG-CG1 4.07Å; F183-V281 HydrophobicContact CZ-CB 4.1Å; F183-V281 HydrophobicContact CZ-CG1 3.98Å; F183-V281 HydrophobicContact CZ-CG2 4.02Å; F183-L284 HydrophobicContact CD1-CD2 3.9Å; F183-L284 HydrophobicContact CE1-CD2 4.48Å
184I98.7Very high97.6Very high0 Ų033.2 Ų33.20%017%0.173CC..Hα-helixtrans-72.9-35.1-177.7-166.958.5000111.5S180 K181 L187 I188 Y203 I219 M222S180-I184 PolarHBondContact O-N 3.18Å; K181-I184 HydrophobicContact CD-CG2 4.42Å; K181-I184 WeakPolarHBondContact O-CG2 3.48Å; I184-L187 HydrophobicContact CD1-CB 4.47Å; I184-L187 HydrophobicContact CD1-CD2 3.7Å; I184-L187 PolarHBondContact O-N 3.38Å; I184-I188 HydrophobicContact CG1-CD1 4.05Å; I184-I188 WeakPolarHBondContact O-CD1 3.48Å; I184-I188 VanDerWaalsContact O-CG1 3.24Å; I184-I188 WeakPolarHBondContact O-CG1 3.28Å; I184-I188 PolarHBondContact O-N 2.89Å; I184-Y203 HydrophobicContact CD1-CE1 4.21Å; I184-I219 HydrophobicContact CB-CG1 4.37Å; I184-I219 HydrophobicContact CD1-CG2 4.25Å; I184-M222 HydrophobicContact CB-CB 4.39Å; I184-M222 HydrophobicContact CG1-CB 3.55Å; I184-M222 HydrophobicContact CG2-CB 3.94Å; I184-M222 HydrophobicContact CG2-CE 4.44Å; I184-M222 HydrophobicContact CG2-CG 4.35Å; I184-M222 HydrophobicContact CG2-SD 3.68Å
185L98.8Very high97.7Very high1 Ų131.4 Ų31.41%0.00516%0.163CC..Hα-helixtrans-63.1-40.7171.6-74.3175.4000111.8K181 I188 A189 M222 M287 T289 L437K181-L185 HydrophobicContact CD-CD1 4.21Å; K181-L185 HydrophobicContact CD-CG 4.3Å; K181-L185 HydrophobicContact CG-CD1 4.08Å; K181-L185 WeakPolarHBondContact O-CB 3.32Å; K181-L185 VanDerWaalsContact O-CG 3.26Å; K181-L185 WeakPolarHBondContact O-CG 3.35Å; K181-L185 PolarHBondContact O-N 3.29Å; K181-L185 VanDerWaalsContact O-N 3.08Å; L185-I188 PolarHBondContact O-N 3.01Å; L185-A189 VanDerWaalsContact O-CB 3.25Å; L185-A189 WeakPolarHBondContact O-CB 3.15Å; L185-A189 PolarHBondContact O-N 3.27Å; L185-M222 HydrophobicContact CD2-CE 3.79Å; L185-M222 HydrophobicContact CG-CE 4.47Å; L185-M287 HydrophobicContact CB-CB 3.78Å; L185-M287 HydrophobicContact CB-CG 4.11Å; L185-M287 HydrophobicContact CD1-CB 3.96Å; L185-T289 HydrophobicContact CD2-CG2 4.13Å; L185-L437 HydrophobicContact CD2-CB 4.3Å; L185-L437 HydrophobicContact CD2-CD1 4.45Å
186A98.6Very high97.9Very high11 Ų1126.4 Ų26.49%0.09114%0.139CC..Hα-helixtrans-63.9-42.9176.300000112.2D182 F183 I188 A189 Q190 L284 M287D182-A186 VanDerWaalsContact O-CB 3.23Å; D182-A186 WeakPolarHBondContact O-CB 3.18Å; D182-A186 PolarHBondContact O-N 3.35Å; F183-A186 PolarHBondContact O-N 3.3Å; A186-I188 PolarHBondContact O-N 3.03Å; A186-A189 PolarHBondContact O-N 3.24Å; A186-Q190 VanDerWaalsContact O-CB 3.29Å; A186-Q190 WeakPolarHBondContact O-CB 3.45Å; A186-Q190 PolarHBondContact O-N 3.38Å; A186-L284 HydrophobicContact CB-CD1 3.67Å; A186-L284 HydrophobicContact CB-CD2 3.99Å; A186-M287 HydrophobicContact CB-CE 4.41Å; A186-M287 HydrophobicContact CB-CG 4.26Å; A186-M287 HydrophobicContact CB-SD 4.2Å
187L98.7Very high98Very high0 Ų026.8 Ų26.80%015%0.148CC..Hα-helixtrans-56.7-50.5173.3174.369.1000111.1V168 F170 F183 I184 Q190 Y191 Y203 F226 I277 I279V168-L187 HydrophobicContact CG1-CD1 3.92Å; V168-L187 HydrophobicContact CG1-CD2 4.03Å; V168-L187 HydrophobicContact CG2-CD1 4.39Å; V168-L187 HydrophobicContact CG2-CD2 4.34Å; F170-L187 HydrophobicContact CZ-CB 4.15Å; F170-L187 HydrophobicContact CZ-CD2 4.47Å; F183-L187 PolarHBondContact O-N 2.91Å; I184-L187 HydrophobicContact CD1-CB 4.47Å; I184-L187 HydrophobicContact CD1-CD2 3.7Å; I184-L187 PolarHBondContact O-N 3.38Å; L187-Q190 PolarHBondContact O-N 3.38Å; L187-Y191 HydrophobicContact CD1-CD2 3.75Å; L187-Y191 HydrophobicContact CD1-CE2 4.16Å; L187-Y191 WeakPolarHBondContact O-CD2 3.4Å; L187-Y191 PolarHBondContact O-N 2.81Å; L187-Y191 VanDerWaalsContact O-N 3.09Å; L187-Y203 HydrophobicContact CD2-CE1 3.89Å; L187-F226 HydrophobicContact CD1-CE1 4.49Å; L187-F226 HydrophobicContact CD1-CE2 3.99Å; L187-F226 HydrophobicContact CD1-CZ 3.91Å; L187-F226 HydrophobicContact CD2-CD1 3.96Å; L187-F226 HydrophobicContact CD2-CD2 4.13Å; L187-F226 HydrophobicContact CD2-CE1 4.02Å; L187-F226 HydrophobicContact CD2-CE2 4.18Å; L187-F226 HydrophobicContact CD2-CG 4.01Å; L187-F226 HydrophobicContact CD2-CZ 4.14Å; L187-F226 HydrophobicContact CG-CD2 3.97Å; L187-F226 HydrophobicContact CG-CE1 4.45Å; L187-F226 HydrophobicContact CG-CE2 3.8Å; L187-F226 HydrophobicContact CG-CG 4.37Å; L187-F226 HydrophobicContact CG-CZ 4.05Å; L187-I277 HydrophobicContact CD1-CG2 4.12Å; L187-I279 HydrophobicContact CB-CD1 3.6Å; L187-I279 HydrophobicContact CD1-CD1 3.45Å; L187-I279 VanDerWaalsContact CD1-CD1 3.45Å; L187-I279 HydrophobicContact CG-CD1 4.11Å
188I98.7Very high98Very high0 Ų029 Ų290%017%0.17CC..Hα-helixtrans-68.3-41-176.4-59.2159.9000110.7I184 L185 A186 Q190 Y191 G192 V193 M222 E225 F226 P294 E295I184-I188 HydrophobicContact CG1-CD1 4.05Å; I184-I188 WeakPolarHBondContact O-CD1 3.48Å; I184-I188 VanDerWaalsContact O-CG1 3.24Å; I184-I188 WeakPolarHBondContact O-CG1 3.28Å; I184-I188 PolarHBondContact O-N 2.89Å; L185-I188 PolarHBondContact O-N 3.01Å; A186-I188 PolarHBondContact O-N 3.03Å; I188-Q190 VanDerWaalsContact C-N 3.3Å; I188-Q190 PolarHBondContact O-N 2.82Å; I188-Y191 PolarHBondContact O-N 2.8Å; I188-G192 VanDerWaalsContact O-CA 3.29Å; I188-G192 WeakPolarHBondContact O-CA 3.47Å; I188-G192 PolarHBondContact O-N 2.81Å; I188-V193 HydrophobicContact CG2-CG1 4.07Å; I188-M222 HydrophobicContact CD1-CE 4.02Å; I188-E225 HydrophobicContact CD1-CB 3.82Å; I188-F226 HydrophobicContact CD1-CB 4.47Å; I188-F226 HydrophobicContact CG1-CB 3.86Å; I188-F226 HydrophobicContact CG1-CD2 4.1Å; I188-F226 HydrophobicContact CG1-CG 4.41Å; I188-P294 HydrophobicContact CD1-CB 4.33Å; I188-P294 HydrophobicContact CG2-CB 3.99Å; I188-E295 HydrophobicContact CG2-CB 4.19Å
189A98.2Very high98.1Very high32 Ų3230.5 Ų30.526%0.26418%0.176SC..Hα-helixtrans-62.7-36.1176.700000113L185 A186 M287 E295L185-A189 VanDerWaalsContact O-CB 3.25Å; L185-A189 WeakPolarHBondContact O-CB 3.15Å; L185-A189 PolarHBondContact O-N 3.27Å; A186-A189 PolarHBondContact O-N 3.24Å; A189-M287 HydrophobicContact CB-CE 3.84Å; A189-E295 WeakPolarHBondContact CA-O 3.43Å
190Q97.8Very high98.1Very high121 Ų12129.2 Ų29.257%0.56517%0.171SC*.Hα-helixtrans-77.8-34-178.6-176.9175.7-2.400113.2A186 L187 I188A186-Q190 VanDerWaalsContact O-CB 3.29Å; A186-Q190 WeakPolarHBondContact O-CB 3.45Å; A186-Q190 PolarHBondContact O-N 3.38Å; L187-Q190 PolarHBondContact O-N 3.38Å; I188-Q190 VanDerWaalsContact C-N 3.3Å; I188-Q190 PolarHBondContact O-N 2.82Å
191Y98.1Very high98.1Very high82 Ų8229.1 Ų29.132%0.32217%0.17SC..Hα-helixtrans-115.9-12.2-169.2-71.7-85.9000114.4L187 I188 A195 I277 I279L187-Y191 HydrophobicContact CD1-CD2 3.75Å; L187-Y191 HydrophobicContact CD1-CE2 4.16Å; L187-Y191 WeakPolarHBondContact O-CD2 3.4Å; L187-Y191 PolarHBondContact O-N 2.81Å; L187-Y191 VanDerWaalsContact O-N 3.09Å; I188-Y191 PolarHBondContact O-N 2.8Å; Y191-A195 WeakPolarHBondContact O-CB 3.27Å; Y191-I277 HydrophobicContact CD1-CD1 3.91Å; Y191-I277 HydrophobicContact CD2-CD1 4.46Å; Y191-I277 HydrophobicContact CD2-CG2 4.38Å; Y191-I277 HydrophobicContact CE1-CD1 3.87Å; Y191-I277 HydrophobicContact CE1-CG1 4.04Å; Y191-I277 HydrophobicContact CE1-CG2 4.25Å; Y191-I277 HydrophobicContact CE2-CD1 4.44Å; Y191-I277 HydrophobicContact CE2-CG2 3.56Å; Y191-I277 HydrophobicContact CG-CD1 4.22Å; Y191-I277 VanDerWaalsContact CZ-CG2 3.49Å; Y191-I277 WeakPolarHBondContact OH-CG2 3.11Å; Y191-I279 HydrophobicContact CE2-CD1 4.36Å; Y191-I279 HydrophobicContact CE2-CG1 4.44Å
192G97.1Very high98.1Very high13 Ų1329.4 Ų29.413%0.13417%0.172CC..  trans89.9169.9-179.700000114I188 D194 E295I188-G192 VanDerWaalsContact O-CA 3.29Å; I188-G192 WeakPolarHBondContact O-CA 3.47Å; I188-G192 PolarHBondContact O-N 2.81Å; G192-D194 VanDerWaalsContact C-N 3.28Å; G192-D194 PolarHBondContact O-N 3.25Å; G192-E295 VanDerWaalsContact CA-OE2 3.31Å; G192-E295 WeakPolarHBondContact CA-OE2 3.38Å
193V97.2Very high98.1Very high34 Ų3429.5 Ų29.521%0.20617%0.172CC..THydrogen-bonded Turntrans-75.2-12.9-179-65.80000114.3I188 E225 F226 G227 E295I188-V193 HydrophobicContact CG2-CG1 4.07Å; V193-E225 WeakPolarHBondContact CA-O 3.44Å; V193-F226 CarbonylContact O-C 3.59Å; V193-G227 WeakPolarHBondContact O-CA 3.3Å; V193-G227 PolarHBondContact O-N 3.15Å; V193-E295 HydrophobicContact CG1-CB 3.93Å; V193-E295 HydrophobicContact CG1-CG 3.79Å; V193-E295 PolarHBondContact N-OE2 3.05Å
194D97Very high98.1Very high121 Ų12130.5 Ų30.565%0.64718%0.179SC*.THydrogen-bonded Turntrans-105.4-4.6-176-70.1-29.6000113.7G192 G196 V197G192-D194 VanDerWaalsContact C-N 3.28Å; G192-D194 PolarHBondContact O-N 3.25Å; D194-G196 PolarHBondContact O-N 3.2Å; D194-V197 HydrophobicContact CB-CG2 4.2Å; D194-V197 WeakPolarHBondContact O-CB 3.33Å; D194-V197 VanDerWaalsContact O-CG2 3.32Å; D194-V197 WeakPolarHBondContact O-CG2 3.09Å; D194-V197 PolarHBondContact O-N 2.92Å
195A97.7Very high98.1Very high19 Ų1930.9 Ų30.916%0.15718%0.183CC..THydrogen-bonded Turntrans-65.5-26.6-170.700000114.1M166 Y191 F226M166-A195 WeakPolarHBondContact CE-O 3.28Å; Y191-A195 WeakPolarHBondContact O-CB 3.27Å; A195-F226 HydrophobicContact CB-CD2 4.3Å; A195-F226 HydrophobicContact CB-CE2 3.44Å; A195-F226 VanDerWaalsContact CB-CE2 3.44Å; A195-F226 HydrophobicContact CB-CZ 3.63Å
196G97.9Very high98Very high0 Ų035.6 Ų35.60%021%0.205CC..THydrogen-bonded Turntrans-87.6-5.1175.400000114.9D194 G198 Y199 F226 G227 A228D194-G196 PolarHBondContact O-N 3.2Å; G196-G198 PolarHBondContact O-N 2.79Å; G196-Y199 WeakPolarHBondContact O-CB 3.37Å; G196-Y199 PolarHBondContact O-N 3.14Å; G196-F226 VanDerWaalsContact CA-O 3.26Å; G196-F226 WeakPolarHBondContact CA-O 3.43Å; G196-F226 PolarHBondContact N-O 3.25Å; G196-G227 CarbonylContact C-O 3.57Å; G196-A228 WeakPolarHBondContact O-CA 3.31Å
197V98.1Very high98Very high84 Ų8435.1 Ų35.151%0.50920%0.201SC..THydrogen-bonded Turntrans-58.2126.8-175.8173.30000111.2D194 Y199 G227D194-V197 HydrophobicContact CB-CG2 4.2Å; D194-V197 WeakPolarHBondContact O-CB 3.33Å; D194-V197 VanDerWaalsContact O-CG2 3.32Å; D194-V197 WeakPolarHBondContact O-CG2 3.09Å; D194-V197 PolarHBondContact O-N 2.92Å; V197-Y199 VanDerWaalsContact C-N 3.3Å; V197-Y199 WeakPolarHBondContact O-CD2 3.36Å; V197-G227 VanDerWaalsContact CA-O 3.29Å; V197-G227 WeakPolarHBondContact CA-O 3.19Å; V197-G227 PolarHBondContact N-O 3.02Å
198G96.9Very high98Very high46 Ų4635.4 Ų35.447%0.47420%0.203SC..THydrogen-bonded Turntrans80.85.3-178.300000114.9P163 K164 G196P163-G198 WeakPolarHBondContact CB-O 3.43Å; K164-G198 PolarHBondContact N-O 3.4Å; G196-G198 PolarHBondContact O-N 2.79Å
199Y98.2Very high98Very high42 Ų4241.4 Ų41.417%0.16523%0.231CC..EExtended strand (participates in β ladder)trans-111.8148.8177.5-62-92.5000113.1K164 M166 G196 V197 K229 D274 K275K164-Y199 HydrophobicContact CB-CD1 3.46Å; K164-Y199 VanDerWaalsContact CB-CD1 3.46Å; K164-Y199 HydrophobicContact CB-CE1 3.54Å; K164-Y199 HydrophobicContact CB-CG 4.28Å; K164-Y199 HydrophobicContact CD-CE1 4.08Å; K164-Y199 HydrophobicContact CG-CE1 4.48Å; K164-Y199 CarbonylContact O-C 3.55Å; K164-Y199 WeakPolarHBondContact O-CA 3.43Å; M166-Y199 HydrophobicContact CB-CD1 3.75Å; M166-Y199 HydrophobicContact CB-CG 3.95Å; M166-Y199 HydrophobicContact CE-CD1 3.99Å; M166-Y199 HydrophobicContact CE-CD2 3.47Å; M166-Y199 VanDerWaalsContact CE-CD2 3.47Å; M166-Y199 HydrophobicContact CE-CE1 4.29Å; M166-Y199 HydrophobicContact CE-CE2 3.83Å; M166-Y199 HydrophobicContact CE-CG 3.57Å; G196-Y199 WeakPolarHBondContact O-CB 3.37Å; G196-Y199 PolarHBondContact O-N 3.14Å; V197-Y199 VanDerWaalsContact C-N 3.3Å; V197-Y199 WeakPolarHBondContact O-CD2 3.36Å; Y199-K229 PolarHBondContact O-N 3.06Å; Y199-D274 HydrophobicContact CE1-CB 4.03Å; Y199-K275 HydrophobicContact CE1-CB 4.06Å
200A98.5Very high97.9Very high3 Ų343.2 Ų43.23%0.02525%0.246CC..EExtended strand (participates in β ladder)trans-91.5124.3152.500000107.7F7 P163 K164 M166 M230 L232F7-A200 HydrophobicContact CD1-CB 4.1Å; F7-A200 HydrophobicContact CD2-CB 3.65Å; F7-A200 HydrophobicContact CE1-CB 4.14Å; F7-A200 HydrophobicContact CE2-CB 3.73Å; F7-A200 HydrophobicContact CG-CB 3.88Å; F7-A200 HydrophobicContact CZ-CB 4Å; P163-A200 HydrophobicContact CB-CB 4.32Å; K164-A200 PolarHBondContact O-N 3.49Å; M166-A200 PolarHBondContact N-O 3.25Å; A200-M230 HydrophobicContact CB-CG 3.71Å; A200-M230 HydrophobicContact CB-SD 3.9Å; A200-L232 HydrophobicContact CB-CD2 4.46Å
201V98.8Very high98Very high0 Ų038 Ų380%022%0.221CC..EExtended strand (participates in β ladder)trans-99.3119.2-174.8-179.50000110.2M166 V168 Y203 F226 A228 M230 G231 L232M166-V201 HydrophobicContact CB-CG2 4.18Å; M166-V201 CarbonylContact O-C 3.39Å; M166-V201 WeakPolarHBondContact O-CA 3.35Å; M166-V201 HydrophobicContact SD-CG2 4.3Å; V168-V201 HydrophobicContact CB-CG1 4.14Å; V168-V201 HydrophobicContact CG2-CG1 3.58Å; V201-Y203 HydrophobicContact CB-CE2 4.28Å; V201-Y203 HydrophobicContact CG1-CD1 3.94Å; V201-Y203 HydrophobicContact CG1-CD2 4.26Å; V201-Y203 HydrophobicContact CG1-CE1 3.53Å; V201-Y203 HydrophobicContact CG1-CE2 3.87Å; V201-Y203 HydrophobicContact CG1-CG 4.3Å; V201-Y203 VanDerWaalsContact CG1-CZ 3.5Å; V201-F226 HydrophobicContact CG2-CD1 4.25Å; V201-F226 HydrophobicContact CG2-CE1 4.29Å; V201-A228 HydrophobicContact CB-CB 4.35Å; V201-A228 HydrophobicContact CG2-CB 3.45Å; V201-A228 VanDerWaalsContact CG2-CB 3.45Å; V201-M230 PolarHBondContact N-O 3.34Å; V201-G231 CarbonylContact O-C 3.58Å; V201-G231 VanDerWaalsContact O-CA 3.32Å; V201-G231 WeakPolarHBondContact O-CA 3.45Å; V201-L232 WeakPolarHBondContact O-CD2 3.46Å; V201-L232 PolarHBondContact O-N 3.13Å
202E98.8Very high98Very high7 Ų736.1 Ų36.13%0.03322%0.22CC..EExtended strand (participates in β ladder)trans-93117167.6-173.2176.5161.300109.6I6 M166 K167 V168 L232 N234 S267 Y273I6-E202 HydrophobicContact CG2-CG 4.19Å; M166-E202 PolarHBondContact O-N 3.21Å; K167-E202 WeakPolarHBondContact CA-O 3.38Å; V168-E202 PolarHBondContact N-O 3.29Å; E202-L232 WeakPolarHBondContact CA-O 3.28Å; E202-N234 PolarHBondContact OE1-ND2 3.15Å; E202-S267 WeakPolarHBondContact OE1-CB 3.26Å; E202-S267 PolarHBondContact OE1-OG 3.4Å; E202-S267 PolarHBondContact OE2-OG 2.89Å; E202-Y273 HydrophobicContact CB-CE1 4.12Å; E202-Y273 PolarHBondContact OE1-OH 3.14Å; E202-Y273 VanDerWaalsContact OE2-CE1 3.28Å; E202-Y273 WeakPolarHBondContact OE2-CE1 3.5Å; E202-Y273 PolarHBondContact OE2-OH 3.21Å
203Y98.9Very high98Very high2 Ų235.8 Ų35.81%0.00822%0.215CC..EExtended strand (participates in β ladder)trans-92.3127.5174-58.7-76000110.2V168 F170 I184 L187 V201 I219 S223 L232 M233V168-Y203 HydrophobicContact CB-CD1 3.79Å; V168-Y203 HydrophobicContact CB-CE1 4.07Å; V168-Y203 HydrophobicContact CG1-CD1 4.04Å; V168-Y203 HydrophobicContact CG1-CE1 4.25Å; V168-Y203 HydrophobicContact CG2-CD1 4.49Å; V168-Y203 HydrophobicContact CG2-CE1 4.32Å; V168-Y203 WeakPolarHBondContact O-CA 3.34Å; F170-Y203 AromaticContact CE2-CD1 3.88Å; F170-Y203 HydrophobicContact CE2-CD1 3.88Å; F170-Y203 HydrophobicContact CE2-CE1 4.4Å; I184-Y203 HydrophobicContact CD1-CE1 4.21Å; L187-Y203 HydrophobicContact CD2-CE1 3.89Å; V201-Y203 HydrophobicContact CB-CE2 4.28Å; V201-Y203 HydrophobicContact CG1-CD1 3.94Å; V201-Y203 HydrophobicContact CG1-CD2 4.26Å; V201-Y203 HydrophobicContact CG1-CE1 3.53Å; V201-Y203 HydrophobicContact CG1-CE2 3.87Å; V201-Y203 HydrophobicContact CG1-CG 4.3Å; V201-Y203 VanDerWaalsContact CG1-CZ 3.5Å; Y203-I219 HydrophobicContact CD1-CG2 3.86Å; Y203-I219 HydrophobicContact CD2-CG2 3.82Å; Y203-I219 HydrophobicContact CE1-CG2 3.94Å; Y203-I219 HydrophobicContact CE2-CG2 3.89Å; Y203-I219 HydrophobicContact CG-CG2 3.79Å; Y203-S223 WeakPolarHBondContact CE2-OG 3.26Å; Y203-S223 WeakPolarHBondContact OH-CB 3.38Å; Y203-S223 PolarHBondContact OH-OG 2.89Å; Y203-L232 PolarHBondContact N-O 3.42Å; Y203-M233 HydrophobicContact CD2-CE 4.14Å; Y203-M233 HydrophobicContact CG-CE 4.2Å
204C98.6Very high98.1Very high22 Ų2235.1 Ų35.115%0.14921%0.211CC..EExtended strand (participates in β ladder)trans-146.8-176.4-177.668.70000112.3K167 V168 E169 F170 I208K167-C204 VanDerWaalsContact CG-SG 3.59Å; V168-C204 PolarHBondContact O-N 3.31Å; E169-C204 CarbonylContact C-O 3.52Å; E169-C204 WeakPolarHBondContact CA-O 3.49Å; F170-C204 PolarHBondContact N-O 3.32Å; C204-I208 VanDerWaalsContact O-CG1 3.31Å; C204-I208 WeakPolarHBondContact O-CG1 3.32Å
205G97.9Very high98.1Very high9 Ų931.9 Ų31.99%0.09319%0.192CC..SBendtrans103.6164.6177.800000113.2F170 A207 I208 E209F170-G205 CarbonylContact O-C 3.47Å; F170-G205 WeakPolarHBondContact O-CA 3.26Å; G205-A207 PolarHBondContact O-N 3.07Å; G205-A207 VanDerWaalsContact O-N 3.14Å; G205-I208 PolarHBondContact O-N 3.22Å; G205-E209 PolarHBondContact O-N 3.45Å
206E97.5Very high98.2Very high99 Ų9931.1 Ų31.146%0.46319%0.185SC..Hα-helixtrans-50.7-41.6-175.4-177.4-174.7-179.600112F170 K173 I208 E209 A210F170-E206 PolarHBondContact O-N 3Å; K173-E206 WeakPolarHBondContact CE-OE1 3.3Å; K173-E206 IonicContact NZ-OE1 2.77Å; E206-I208 PolarHBondContact O-N 3.46Å; E206-E209 PolarHBondContact O-N 3.15Å; E206-A210 WeakPolarHBondContact O-CB 3.21Å; E206-A210 PolarHBondContact O-N 2.92Å
207A98.1Very high98.2Very high2 Ų231.1 Ų31.12%0.01719%0.185CC..Hα-helixtrans-66.1-37.4-178.300000111.9F170 F183 G205 L211 V281F170-A207 HydrophobicContact CB-CB 3.83Å; F170-A207 WeakPolarHBondContact O-CB 3.43Å; F170-A207 PolarHBondContact O-N 2.85Å; F183-A207 HydrophobicContact CE2-CB 3.77Å; F183-A207 HydrophobicContact CZ-CB 4.29Å; G205-A207 PolarHBondContact O-N 3.07Å; G205-A207 VanDerWaalsContact O-N 3.14Å; A207-L211 WeakPolarHBondContact O-CG 3.14Å; A207-V281 HydrophobicContact CB-CG1 4.49Å; A207-V281 HydrophobicContact CB-CG2 3.71Å
208I98.5Very high98.3Very high6 Ų627.1 Ų27.13%0.03116%0.161CC..Hα-helixtrans-71.9-41.2176.3-62.3-58.3000111.5F170 C204 G205 E206 A210 L211 R216 I219 M233F170-I208 HydrophobicContact CB-CD1 4.39Å; F170-I208 HydrophobicContact CB-CG1 4.16Å; F170-I208 HydrophobicContact CD2-CD1 3.69Å; F170-I208 HydrophobicContact CD2-CG1 3.91Å; F170-I208 HydrophobicContact CE2-CD1 4.29Å; F170-I208 HydrophobicContact CG-CD1 4.28Å; F170-I208 HydrophobicContact CG-CG1 4.44Å; C204-I208 VanDerWaalsContact O-CG1 3.31Å; C204-I208 WeakPolarHBondContact O-CG1 3.32Å; G205-I208 PolarHBondContact O-N 3.22Å; E206-I208 PolarHBondContact O-N 3.46Å; I208-A210 PolarHBondContact O-N 3.26Å; I208-L211 HydrophobicContact CD1-CD1 4.02Å; I208-L211 WeakPolarHBondContact O-CB 3.43Å; I208-L211 PolarHBondContact O-N 3.21Å; I208-R216 PolarHBondContact O-NE 2.75Å; I208-I219 HydrophobicContact CD1-CD1 3.39Å; I208-M233 HydrophobicContact CD1-CE 4.19Å; I208-M233 HydrophobicContact CG2-CE 4.04Å; I208-M233 HydrophobicContact CG2-CG 4.15Å; I208-M233 HydrophobicContact CG2-SD 3.69Å
209E97.7Very high98.3Very high126 Ų12625 Ų2559%0.58914%0.138SC*.Hα-helixtrans-60.5-36.8176.8-70.5177.6-167.800111.1G205 E206 L211 R216 K238G205-E209 PolarHBondContact O-N 3.45Å; E206-E209 PolarHBondContact O-N 3.15Å; E209-L211 VanDerWaalsContact C-N 3.33Å; E209-L211 PolarHBondContact O-N 3.47Å; E209-R216 PolarHBondContact O-NH2 3.36Å; E209-R216 VanDerWaalsContact O-NH2 3.15Å; E209-K238 PolarHBondContact O-NZ 2.95Å
210A97.6Very high98.4Very high70 Ų7023 Ų2358%0.57913%0.13SC*.Hα-helixtrans-68.4-25.1178.100000114.2E206 I208 K238E206-A210 WeakPolarHBondContact O-CB 3.21Å; E206-A210 PolarHBondContact O-N 2.92Å; I208-A210 PolarHBondContact O-N 3.26Å; A210-K238 PolarHBondContact O-NZ 2.75Å
211L98.2Very high98.4Very high10 Ų1022.8 Ų22.85%0.05213%0.129CC..SBendtrans-64.7151.6-178.6-62-177.2000113.4F183 A207 I208 E209 E215 R216 I219 K238F183-L211 HydrophobicContact CE2-CD2 4.24Å; A207-L211 WeakPolarHBondContact O-CG 3.14Å; I208-L211 HydrophobicContact CD1-CD1 4.02Å; I208-L211 WeakPolarHBondContact O-CB 3.43Å; I208-L211 PolarHBondContact O-N 3.21Å; E209-L211 VanDerWaalsContact C-N 3.33Å; E209-L211 PolarHBondContact O-N 3.47Å; L211-E215 HydrophobicContact CB-CB 3.84Å; L211-E215 HydrophobicContact CD1-CB 4.17Å; L211-E215 HydrophobicContact CD2-CB 3.99Å; L211-E215 HydrophobicContact CD2-CG 4.47Å; L211-E215 HydrophobicContact CG-CB 4.18Å; L211-R216 HydrophobicContact CB-CG 3.9Å; L211-R216 HydrophobicContact CD1-CG 4.42Å; L211-I219 HydrophobicContact CD1-CD1 3.47Å; L211-I219 VanDerWaalsContact CD1-CD1 3.47Å; L211-K238 VanDerWaalsContact O-CD 3.25Å; L211-K238 WeakPolarHBondContact O-CD 3.26Å; L211-K238 PolarHBondContact O-NZ 2.99Å
212S98.2Very high98.4Very high43 Ų4322.8 Ų22.830%0.30113%0.129SC..  trans-71.316616266.10000111.4D214 E215 R216S212-D214 PolarHBondContact O-N 2.97Å; S212-E215 VanDerWaalsContact CB-OE2 3.31Å; S212-E215 WeakPolarHBondContact CB-OE2 3.38Å; S212-E215 PolarHBondContact N-OE2 3.49Å; S212-E215 PolarHBondContact O-N 3.07Å; S212-E215 WeakPolarHBondContact OG-CG 3.48Å; S212-E215 PolarHBondContact OG-N 3.28Å; S212-E215 PolarHBondContact OG-OE2 3.37Å; S212-R216 VanDerWaalsContact O-CG 3.31Å; S212-R216 WeakPolarHBondContact O-CG 3.28Å; S212-R216 PolarHBondContact O-N 3.34Å
213M98.5Very high98.3Very high6 Ų622.5 Ų22.53%0.0313%0.128CC..Hα-helixtrans-62.6-33174-77.4-57.1-54.300112.8A136 F137 E215 R216 M217 T239 Y242A136-M213 HydrophobicContact CB-CE 4.29Å; A136-M213 WeakPolarHBondContact O-CE 3.18Å; F137-M213 HydrophobicContact CD1-CE 3.74Å; F137-M213 HydrophobicContact CD2-CE 3.89Å; F137-M213 HydrophobicContact CE1-CE 3.66Å; F137-M213 HydrophobicContact CE2-CE 3.8Å; F137-M213 HydrophobicContact CG-CE 3.84Å; F137-M213 HydrophobicContact CZ-CE 3.66Å; M213-E215 VanDerWaalsContact C-N 3.34Å; M213-R216 PolarHBondContact O-N 2.85Å; M213-M217 WeakPolarHBondContact O-CE 3.39Å; M213-M217 WeakPolarHBondContact O-CG 3.37Å; M213-M217 PolarHBondContact O-N 3.42Å; M213-T239 HydrophobicContact CE-CG2 4.2Å; M213-T239 HydrophobicContact SD-CG2 4.1Å; M213-T239 PolarHBondContact SD-OG1 2.88Å; M213-T239 VanDerWaalsContact SD-OG1 3.34Å; M213-Y242 HydrophobicContact CB-CD2 3.5Å; M213-Y242 HydrophobicContact CB-CE2 3.91Å; M213-Y242 HydrophobicContact CB-CG 3.9Å; M213-Y242 HydrophobicContact CG-CD2 3.96Å; M213-Y242 HydrophobicContact CG-CG 3.92Å
214D98Very high98.3Very high21 Ų2124.1 Ų24.111%0.11214%0.136CC..Hα-helixtrans-63-43.6176.5-72.4-1.1000110.9S212 M217 T218 Y242 R344 S346S212-D214 PolarHBondContact O-N 2.97Å; D214-M217 PolarHBondContact O-N 2.71Å; D214-M217 WeakPolarHBondContact OD1-CE 3.37Å; D214-T218 PolarHBondContact O-N 2.89Å; D214-T218 PolarHBondContact O-OG1 3.39Å; D214-Y242 WeakPolarHBondContact OD1-CE2 3.42Å; D214-Y242 PolarHBondContact OD1-OH 2.83Å; D214-R344 HydrophobicContact CB-CB 4.3Å; D214-R344 PolarHBondContact O-NH1 3.07Å; D214-R344 WeakPolarHBondContact OD1-CD 3.32Å; D214-S346 WeakPolarHBondContact CB-OG 3.08Å; D214-S346 WeakPolarHBondContact OD2-CB 3.34Å; D214-S346 PolarHBondContact OD2-OG 3.11Å
215E98.4Very high98.2Very high52 Ų5223.5 Ų23.524%0.24313%0.131CC..Hα-helixtrans-70.4-37.2176.5-74167.7120.500113.1S180 L211 S212 M213 M217 T218 I219S180-E215 WeakPolarHBondContact CB-O 3.41Å; S180-E215 WeakPolarHBondContact OG-CA 3.43Å; S180-E215 WeakPolarHBondContact OG-CB 3.36Å; S180-E215 PolarHBondContact OG-O 3.08Å; L211-E215 HydrophobicContact CB-CB 3.84Å; L211-E215 HydrophobicContact CD1-CB 4.17Å; L211-E215 HydrophobicContact CD2-CB 3.99Å; L211-E215 HydrophobicContact CD2-CG 4.47Å; L211-E215 HydrophobicContact CG-CB 4.18Å; S212-E215 VanDerWaalsContact CB-OE2 3.31Å; S212-E215 WeakPolarHBondContact CB-OE2 3.38Å; S212-E215 PolarHBondContact N-OE2 3.49Å; S212-E215 PolarHBondContact O-N 3.07Å; S212-E215 WeakPolarHBondContact OG-CG 3.48Å; S212-E215 PolarHBondContact OG-N 3.28Å; S212-E215 PolarHBondContact OG-OE2 3.37Å; M213-E215 VanDerWaalsContact C-N 3.34Å; E215-M217 VanDerWaalsContact C-N 3.31Å; E215-M217 PolarHBondContact O-N 3.08Å; E215-T218 WeakPolarHBondContact O-CB 3.23Å; E215-T218 PolarHBondContact O-N 3.06Å; E215-I219 PolarHBondContact O-N 3.48Å
216R98.8Very high98.3Very high3 Ų323.1 Ų23.11%0.01113%0.127CC..Hα-helixtrans-61.5-40.8174.2-72.6-178.2-172.9171.26.6112.1A136 I208 E209 L211 S212 M213 T218 I219 A220 M233 D236 T239A136-R216 HydrophobicContact CB-CB 3.95Å; I208-R216 PolarHBondContact O-NE 2.75Å; E209-R216 PolarHBondContact O-NH2 3.36Å; E209-R216 VanDerWaalsContact O-NH2 3.15Å; L211-R216 HydrophobicContact CB-CG 3.9Å; L211-R216 HydrophobicContact CD1-CG 4.42Å; S212-R216 VanDerWaalsContact O-CG 3.31Å; S212-R216 WeakPolarHBondContact O-CG 3.28Å; S212-R216 PolarHBondContact O-N 3.34Å; M213-R216 PolarHBondContact O-N 2.85Å; R216-T218 VanDerWaalsContact C-N 3.28Å; R216-T218 PolarHBondContact O-N 3.13Å; R216-I219 PolarHBondContact O-N 2.89Å; R216-A220 PolarHBondContact O-N 2.97Å; R216-M233 HydrophobicContact CB-CE 4.15Å; R216-M233 HydrophobicContact CB-SD 3.47Å; R216-M233 WeakPolarHBondContact CB-SD 3.41Å; R216-M233 HydrophobicContact CG-CE 4.3Å; R216-M233 HydrophobicContact CG-SD 3.42Å; R216-M233 WeakPolarHBondContact CG-SD 3.41Å; R216-D236 IonicContact CZ-OD1 3.65Å; R216-D236 IonicContact CZ-OD2 3.29Å; R216-D236 IonicContact NH1-OD1 2.77Å; R216-D236 PolarHBondContact NH1-OD1 3.2Å; R216-D236 IonicContact NH1-OD2 3.67Å; R216-D236 PolarHBondContact NH1-OD2 2.9Å; R216-D236 IonicContact NH2-OD1 2.72Å; R216-D236 IonicContact NH2-OD2 2.96Å; R216-D236 PolarHBondContact NH2-OD2 2.95Å; R216-T239 PolarHBondContact NH1-OG1 3.4Å
217M98.8Very high98.3Very high1 Ų119.3 Ų19.31%0.00512%0.115CC..Hα-helixtrans-63.7-32.7176.1-77.6-172.2-80.600112.4P113 T133 A136 F137 M213 D214 E215 N221 Y242 R344P113-M217 HydrophobicContact CB-CE 4.3Å; P113-M217 HydrophobicContact CB-SD 3.87Å; P113-M217 HydrophobicContact CG-SD 3.5Å; P113-M217 WeakPolarHBondContact CG-SD 3.34Å; T133-M217 HydrophobicContact CG2-CB 3.84Å; T133-M217 HydrophobicContact CG2-CG 3.98Å; T133-M217 HydrophobicContact CG2-SD 4.17Å; A136-M217 HydrophobicContact CB-CB 4.31Å; A136-M217 HydrophobicContact CB-CG 3.73Å; F137-M217 HydrophobicContact CE2-CE 4.5Å; F137-M217 HydrophobicContact CE2-CG 3.91Å; F137-M217 HydrophobicContact CE2-SD 3.67Å; F137-M217 HydrophobicContact CZ-CE 4.43Å; F137-M217 HydrophobicContact CZ-SD 4.12Å; M213-M217 WeakPolarHBondContact O-CE 3.39Å; M213-M217 WeakPolarHBondContact O-CG 3.37Å; M213-M217 PolarHBondContact O-N 3.42Å; D214-M217 PolarHBondContact O-N 2.71Å; D214-M217 WeakPolarHBondContact OD1-CE 3.37Å; E215-M217 VanDerWaalsContact C-N 3.31Å; E215-M217 PolarHBondContact O-N 3.08Å; M217-N221 WeakPolarHBondContact O-CB 3.41Å; M217-N221 PolarHBondContact O-N 2.88Å; M217-Y242 HydrophobicContact CE-CE2 4.48Å; M217-R344 VanDerWaalsContact CB-NH2 3.29Å; M217-R344 VanDerWaalsContact CE-NE 3.27Å
218T98.7Very high98.2Very high0 Ų019.4 Ų19.40%012%0.115CC..Hα-helixtrans-60.8-44.7172.9-64.40000111.8K181 D214 E215 R216 M222 T341 N342 R344K181-T218 HydrophobicContact CB-CG2 4Å; K181-T218 HydrophobicContact CD-CG2 4.11Å; D214-T218 PolarHBondContact O-N 2.89Å; D214-T218 PolarHBondContact O-OG1 3.39Å; E215-T218 WeakPolarHBondContact O-CB 3.23Å; E215-T218 PolarHBondContact O-N 3.06Å; R216-T218 VanDerWaalsContact C-N 3.28Å; R216-T218 PolarHBondContact O-N 3.13Å; T218-M222 PolarHBondContact O-N 3.43Å; T218-T341 HydrophobicContact CG2-CG2 4.06Å; T218-T341 PolarHBondContact OG1-O 2.61Å; T218-N342 PolarHBondContact OG1-ND2 2.61Å; T218-N342 VanDerWaalsContact OG1-ND2 3.15Å; T218-R344 PolarHBondContact OG1-NH1 2.88Å
219I98.8Very high97.9Very high0 Ų022.8 Ų22.80%013%0.129CC..Hα-helixtrans-67.1-48.1178.4-64.8178.8000110.9F183 I184 Y203 I208 L211 E215 R216 N221 M222 S223 M233F183-I219 HydrophobicContact CB-CD1 4.31Å; F183-I219 HydrophobicContact CD2-CD1 4.17Å; I184-I219 HydrophobicContact CB-CG1 4.37Å; I184-I219 HydrophobicContact CD1-CG2 4.25Å; Y203-I219 HydrophobicContact CD1-CG2 3.86Å; Y203-I219 HydrophobicContact CD2-CG2 3.82Å; Y203-I219 HydrophobicContact CE1-CG2 3.94Å; Y203-I219 HydrophobicContact CE2-CG2 3.89Å; Y203-I219 HydrophobicContact CG-CG2 3.79Å; I208-I219 HydrophobicContact CD1-CD1 3.39Å; L211-I219 HydrophobicContact CD1-CD1 3.47Å; L211-I219 VanDerWaalsContact CD1-CD1 3.47Å; E215-I219 PolarHBondContact O-N 3.48Å; R216-I219 PolarHBondContact O-N 2.89Å; I219-N221 VanDerWaalsContact C-N 3.28Å; I219-N221 PolarHBondContact O-N 3.01Å; I219-M222 PolarHBondContact O-N 3.01Å; I219-S223 PolarHBondContact O-N 2.85Å; I219-S223 PolarHBondContact O-OG 3.49Å; I219-M233 HydrophobicContact CB-CE 3.68Å; I219-M233 HydrophobicContact CD1-CE 4.22Å; I219-M233 HydrophobicContact CG1-CE 4.5Å; I219-M233 HydrophobicContact CG2-CE 3.63Å
220A98.7Very high97.9Very high0 Ų016.9 Ų16.90%010%0.102CC..Hα-helixtrans-65.1-32.3-179.600000112.7A132 A136 R216 S223A132-A220 CarbonylContact C-O 3.16Å; A132-A220 VanDerWaalsContact C-O 3.3Å; A132-A220 WeakPolarHBondContact CB-O 3.46Å; A132-A220 WeakPolarHBondContact O-CB 3.38Å; A136-A220 HydrophobicContact CB-CB 3.9Å; R216-A220 PolarHBondContact O-N 2.97Å; A220-S223 PolarHBondContact O-N 2.9Å; A220-S223 PolarHBondContact O-OG 3.15Å; A220-S223 VanDerWaalsContact O-OG 3.1Å
221N98.4Very high98Very high0 Ų013.6 Ų13.60%08%0.075CC..Hα-helixtrans-59.6-48.3174.8-178.8-78.3000111.3H130 T133 M217 I219 S223 C340 T341 N422H130-N221 PolarHBondContact CD2-OD1 2.93Å; T133-N221 WeakPolarHBondContact OG1-CB 3.46Å; T133-N221 PolarHBondContact OG1-ND2 3.33Å; M217-N221 WeakPolarHBondContact O-CB 3.41Å; M217-N221 PolarHBondContact O-N 2.88Å; I219-N221 VanDerWaalsContact C-N 3.28Å; I219-N221 PolarHBondContact O-N 3.01Å; N221-S223 VanDerWaalsContact C-N 3.27Å; N221-S223 PolarHBondContact O-N 3.22Å; N221-C340 PolarHBondContact ND2-SG 2.83Å; N221-C340 VanDerWaalsContact ND2-SG 3.38Å; N221-T341 PolarHBondContact OD1-OG1 3.24Å; N221-N422 PolarHBondContact OD1-ND2 3.4Å
222M98.5Very high98Very high0 Ų013.1 Ų13.10%07%0.073CC..THydrogen-bonded Turntrans-86.210.4-174.6-72.8-171.472.700114.2K181 I184 L185 I188 T218 I219 I224 E225 F226 T341 N422K181-M222 HydrophobicContact CD-SD 3.6Å; K181-M222 VanDerWaalsContact CD-SD 3.6Å; K181-M222 WeakPolarHBondContact CE-SD 3.21Å; I184-M222 HydrophobicContact CB-CB 4.39Å; I184-M222 HydrophobicContact CG1-CB 3.55Å; I184-M222 HydrophobicContact CG2-CB 3.94Å; I184-M222 HydrophobicContact CG2-CE 4.44Å; I184-M222 HydrophobicContact CG2-CG 4.35Å; I184-M222 HydrophobicContact CG2-SD 3.68Å; L185-M222 HydrophobicContact CD2-CE 3.79Å; L185-M222 HydrophobicContact CG-CE 4.47Å; I188-M222 HydrophobicContact CD1-CE 4.02Å; T218-M222 PolarHBondContact O-N 3.43Å; I219-M222 PolarHBondContact O-N 3.01Å; M222-I224 PolarHBondContact O-N 3.5Å; M222-E225 WeakPolarHBondContact CA-OE2 3.43Å; M222-E225 HydrophobicContact CE-CB 4.41Å; M222-E225 PolarHBondContact O-N 3.15Å; M222-F226 PolarHBondContact O-N 3.42Å; M222-T341 HydrophobicContact CG-CG2 4.05Å; M222-T341 HydrophobicContact SD-CG2 3.99Å; M222-N422 HydrophobicContact CE-CB 4.27Å; M222-N422 HydrophobicContact CG-CB 3.69Å; M222-N422 HydrophobicContact SD-CB 4.09Å
223S98.5Very high98Very high0 Ų011.2 Ų11.20%06%0.059CC..THydrogen-bonded Turntrans-60.9-28.5169.2-53.20000112.3Y203 I219 A220 N221 F226 G227 A228 G231Y203-S223 WeakPolarHBondContact CE2-OG 3.26Å; Y203-S223 WeakPolarHBondContact OH-CB 3.38Å; Y203-S223 PolarHBondContact OH-OG 2.89Å; I219-S223 PolarHBondContact O-N 2.85Å; I219-S223 PolarHBondContact O-OG 3.49Å; A220-S223 PolarHBondContact O-N 2.9Å; A220-S223 PolarHBondContact O-OG 3.15Å; A220-S223 VanDerWaalsContact O-OG 3.1Å; N221-S223 VanDerWaalsContact C-N 3.27Å; N221-S223 PolarHBondContact O-N 3.22Å; S223-F226 CarbonylContact O-C 3.6Å; S223-F226 WeakPolarHBondContact O-CB 3.48Å; S223-F226 PolarHBondContact O-N 3.29Å; S223-G227 PolarHBondContact O-N 3.21Å; S223-A228 WeakPolarHBondContact O-CB 3.3Å; S223-A228 PolarHBondContact O-N 2.85Å; S223-G231 WeakPolarHBondContact OG-CA 3.12Å
224I97.8Very high98Very high36 Ų3612.8 Ų12.819%0.1857%0.068CC..THydrogen-bonded Turntrans-68.2-39.9177-52.4-54.7000111.2S129 A132 M222 F226 G227 A228S129-I224 WeakPolarHBondContact O-CD1 3.46Å; S129-I224 VanDerWaalsContact O-CG1 3.28Å; S129-I224 WeakPolarHBondContact O-CG1 3.42Å; A132-I224 HydrophobicContact CB-CD1 3.75Å; A132-I224 HydrophobicContact CB-CG1 4.01Å; M222-I224 PolarHBondContact O-N 3.5Å; I224-F226 PolarHBondContact O-N 3.23Å; I224-G227 WeakPolarHBondContact O-CA 3.44Å; I224-G227 PolarHBondContact O-N 3.48Å; I224-A228 WeakPolarHBondContact CD1-O 3.45Å
225E97.7Very high98Very high10 Ų1012 Ų125%0.0476%0.063CC..THydrogen-bonded Turntrans-70.4-18175.3-77.661-127.900112.8H130 I188 V193 M222 P294 N422 R423H130-E225 IonicContact CD2-OE2 3.41Å; H130-E225 IonicContact NE2-OE1 3.78Å; H130-E225 PolarHBondContact NE2-OE1 2.65Å; H130-E225 IonicContact NE2-OE2 3.15Å; H130-E225 PolarHBondContact NE2-OE2 2.96Å; I188-E225 HydrophobicContact CD1-CB 3.82Å; V193-E225 WeakPolarHBondContact CA-O 3.44Å; M222-E225 WeakPolarHBondContact CA-OE2 3.43Å; M222-E225 HydrophobicContact CE-CB 4.41Å; M222-E225 PolarHBondContact O-N 3.15Å; E225-P294 HydrophobicContact CB-CB 4.34Å; E225-P294 HydrophobicContact CB-CG 3.99Å; E225-P294 HydrophobicContact CG-CG 3.78Å; E225-N422 WeakPolarHBondContact CG-O 3.25Å; E225-R423 HydrophobicContact CG-CG 4.27Å; E225-R423 IonicContact OE1-CZ 3.83Å; E225-R423 VanDerWaalsContact OE1-CZ 3.29Å; E225-R423 IonicContact OE1-NE 2.95Å; E225-R423 PolarHBondContact OE1-NE 2.81Å; E225-R423 IonicContact OE1-NH2 3.7Å; E225-R423 PolarHBondContact OE1-NH2 3.1Å
226F98.3Very high98Very high0 Ų011.8 Ų11.80%06%0.064CC..THydrogen-bonded Turntrans-83.61.3166.2-173-125.4000113M166 V168 L187 I188 V193 A195 G196 V201 M222 S223 I224 A228 I277M166-F226 HydrophobicContact SD-CE1 3.74Å; M166-F226 HydrophobicContact SD-CZ 4.14Å; V168-F226 HydrophobicContact CG2-CE1 4.49Å; L187-F226 HydrophobicContact CD1-CE1 4.49Å; L187-F226 HydrophobicContact CD1-CE2 3.99Å; L187-F226 HydrophobicContact CD1-CZ 3.91Å; L187-F226 HydrophobicContact CD2-CD1 3.96Å; L187-F226 HydrophobicContact CD2-CD2 4.13Å; L187-F226 HydrophobicContact CD2-CE1 4.02Å; L187-F226 HydrophobicContact CD2-CE2 4.18Å; L187-F226 HydrophobicContact CD2-CG 4.01Å; L187-F226 HydrophobicContact CD2-CZ 4.14Å; L187-F226 HydrophobicContact CG-CD2 3.97Å; L187-F226 HydrophobicContact CG-CE1 4.45Å; L187-F226 HydrophobicContact CG-CE2 3.8Å; L187-F226 HydrophobicContact CG-CG 4.37Å; L187-F226 HydrophobicContact CG-CZ 4.05Å; I188-F226 HydrophobicContact CD1-CB 4.47Å; I188-F226 HydrophobicContact CG1-CB 3.86Å; I188-F226 HydrophobicContact CG1-CD2 4.1Å; I188-F226 HydrophobicContact CG1-CG 4.41Å; V193-F226 CarbonylContact O-C 3.59Å; A195-F226 HydrophobicContact CB-CD2 4.3Å; A195-F226 HydrophobicContact CB-CE2 3.44Å; A195-F226 VanDerWaalsContact CB-CE2 3.44Å; A195-F226 HydrophobicContact CB-CZ 3.63Å; G196-F226 VanDerWaalsContact CA-O 3.26Å; G196-F226 WeakPolarHBondContact CA-O 3.43Å; G196-F226 PolarHBondContact N-O 3.25Å; V201-F226 HydrophobicContact CG2-CD1 4.25Å; V201-F226 HydrophobicContact CG2-CE1 4.29Å; M222-F226 PolarHBondContact O-N 3.42Å; S223-F226 CarbonylContact O-C 3.6Å; S223-F226 WeakPolarHBondContact O-CB 3.48Å; S223-F226 PolarHBondContact O-N 3.29Å; I224-F226 PolarHBondContact O-N 3.23Å; F226-A228 PolarHBondContact O-N 2.99Å; F226-I277 HydrophobicContact CZ-CD1 4.12Å
227G97.5Very high98Very high20 Ų2016.4 Ų16.421%0.2069%0.086CC..THydrogen-bonded Turntrans81.3-2.8-179.400000114.2V193 G196 V197 S223 I224V193-G227 WeakPolarHBondContact O-CA 3.3Å; V193-G227 PolarHBondContact O-N 3.15Å; G196-G227 CarbonylContact C-O 3.57Å; V197-G227 VanDerWaalsContact CA-O 3.29Å; V197-G227 WeakPolarHBondContact CA-O 3.19Å; V197-G227 PolarHBondContact N-O 3.02Å; S223-G227 PolarHBondContact O-N 3.21Å; I224-G227 WeakPolarHBondContact O-CA 3.44Å; I224-G227 PolarHBondContact O-N 3.48Å
228A97.6Very high98Very high3 Ų320.1 Ų20.13%0.02510%0.102CC..  trans-71.9144.5177.400000111G196 V201 S223 I224 F226 M230G196-A228 WeakPolarHBondContact O-CA 3.31Å; V201-A228 HydrophobicContact CB-CB 4.35Å; V201-A228 HydrophobicContact CG2-CB 3.45Å; V201-A228 VanDerWaalsContact CG2-CB 3.45Å; S223-A228 WeakPolarHBondContact O-CB 3.3Å; S223-A228 PolarHBondContact O-N 2.85Å; I224-A228 WeakPolarHBondContact CD1-O 3.45Å; F226-A228 PolarHBondContact O-N 2.99Å; A228-M230 PolarHBondContact O-N 3.02Å
229K91.9Very high98Very high77 Ų7720.1 Ų20.134%0.33510%0.102SC..SBendtrans-68.4-31.5174.9-175.2166.6-171.3161.50111.9F142 Y199F142-K229 HydrophobicContact CB-CG 4Å; F142-K229 VanDerWaalsContact CB-O 3.3Å; F142-K229 WeakPolarHBondContact CB-O 3.29Å; F142-K229 VanDerWaalsContact CD2-CE 3.44Å; F142-K229 HydrophobicContact CG-CG 4.31Å; Y199-K229 PolarHBondContact O-N 3.06Å
230M97.4Very high98Very high2 Ų220.3 Ų20.31%0.0110%0.103CC..EExtended strand (participates in β ladder)trans-156.5151.4-176.662.5-165.174.700110.2F7 I140 A141 F142 P163 A200 V201 A228 L232F7-M230 HydrophobicContact CD2-SD 4.19Å; F7-M230 HydrophobicContact CE2-SD 3.71Å; I140-M230 HydrophobicContact CG1-SD 4.44Å; I140-M230 HydrophobicContact CG2-CE 4.24Å; I140-M230 HydrophobicContact CG2-SD 3.87Å; A141-M230 VanDerWaalsContact O-CB 3.31Å; A141-M230 WeakPolarHBondContact O-CB 3.26Å; F142-M230 HydrophobicContact CD1-CE 3.71Å; F142-M230 HydrophobicContact CE1-CE 4.27Å; F142-M230 HydrophobicContact CG-CE 4.34Å; P163-M230 HydrophobicContact CG-CE 4.27Å; A200-M230 HydrophobicContact CB-CG 3.71Å; A200-M230 HydrophobicContact CB-SD 3.9Å; V201-M230 PolarHBondContact N-O 3.34Å; A228-M230 PolarHBondContact O-N 3.02Å; M230-L232 HydrophobicContact CG-CD2 4.45Å
231G98.5Very high98Very high1 Ų124.7 Ų24.71%0.0113%0.126CC..EExtended strand (participates in β ladder)trans-129.6131.717200000110.3G135 V201 S223G135-G231 CarbonylContact C-O 3.57Å; G135-G231 VanDerWaalsContact CA-O 3.28Å; G135-G231 WeakPolarHBondContact CA-O 3.41Å; V201-G231 CarbonylContact O-C 3.58Å; V201-G231 VanDerWaalsContact O-CA 3.32Å; V201-G231 WeakPolarHBondContact O-CA 3.45Å; S223-G231 WeakPolarHBondContact OG-CA 3.12Å
232L98.6Very high98Very high1 Ų126.8 Ų26.81%0.00513%0.134CC..EExtended strand (participates in β ladder)trans-137.7160.4-177.264.1158000112.9I6 F7 L10 G135 A200 V201 E202 Y203 M230I6-L232 HydrophobicContact CB-CD1 4.46Å; I6-L232 HydrophobicContact CD1-CD1 4.48Å; I6-L232 HydrophobicContact CG1-CD1 4.13Å; I6-L232 HydrophobicContact CG2-CD1 3.68Å; I6-L232 HydrophobicContact CG2-CG 4.37Å; F7-L232 HydrophobicContact CB-CD1 4.26Å; F7-L232 HydrophobicContact CD2-CD2 4.44Å; L10-L232 HydrophobicContact CD1-CD1 3.95Å; G135-L232 VanDerWaalsContact O-CA 3.27Å; G135-L232 WeakPolarHBondContact O-CA 3.43Å; A200-L232 HydrophobicContact CB-CD2 4.46Å; V201-L232 WeakPolarHBondContact O-CD2 3.46Å; V201-L232 PolarHBondContact O-N 3.13Å; E202-L232 WeakPolarHBondContact CA-O 3.28Å; Y203-L232 PolarHBondContact N-O 3.42Å; M230-L232 HydrophobicContact CG-CD2 4.45Å
233M98.7Very high98Very high2 Ų226.8 Ų26.81%0.0113%0.134CC..  trans-134.7151.2-179.5-65.9174.3-17600109.6G135 G138 Y203 I208 R216 I219G135-M233 PolarHBondContact O-N 2.88Å; G138-M233 WeakPolarHBondContact CA-O 3.38Å; G138-M233 PolarHBondContact N-O 3.36Å; Y203-M233 HydrophobicContact CD2-CE 4.14Å; Y203-M233 HydrophobicContact CG-CE 4.2Å; I208-M233 HydrophobicContact CD1-CE 4.19Å; I208-M233 HydrophobicContact CG2-CE 4.04Å; I208-M233 HydrophobicContact CG2-CG 4.15Å; I208-M233 HydrophobicContact CG2-SD 3.69Å; R216-M233 HydrophobicContact CB-CE 4.15Å; R216-M233 HydrophobicContact CB-SD 3.47Å; R216-M233 WeakPolarHBondContact CB-SD 3.41Å; R216-M233 HydrophobicContact CG-CE 4.3Å; R216-M233 HydrophobicContact CG-SD 3.42Å; R216-M233 WeakPolarHBondContact CG-SD 3.41Å; I219-M233 HydrophobicContact CB-CE 3.68Å; I219-M233 HydrophobicContact CD1-CE 4.22Å; I219-M233 HydrophobicContact CG1-CE 4.5Å; I219-M233 HydrophobicContact CG2-CE 3.63Å
234N98.6Very high97.9Very high40 Ų4032.3 Ų32.321%0.21416%0.158CC..  trans-62.8133.7173.4-72.6-48.4000110.5I6 E202 V266 S267I6-N234 WeakPolarHBondContact CB-OD1 3.13Å; I6-N234 WeakPolarHBondContact CG2-OD1 2.83Å; E202-N234 PolarHBondContact OE1-ND2 3.15Å; N234-V266 HydrophobicContact CB-CG1 4.05Å; N234-V266 WeakPolarHBondContact OD1-CA 3.34Å; N234-S267 PolarHBondContact OD1-N 3.45Å; N234-S267 PolarHBondContact OD1-OG 3.14Å
235P98.6Very high97.9Very high4 Ų433.1 Ų33.13%0.02618%0.176CC..  trans-73.8136.2175.432.8-36.2000109.7I6 P120 T239 F240 L265I6-P235 VanDerWaalsContact CD1-CD 3.47Å; P120-P235 HydrophobicContact CB-CB 3.74Å; P120-P235 HydrophobicContact CB-CG 3.99Å; P120-P235 HydrophobicContact CG-CB 3.75Å; P235-T239 HydrophobicContact CB-CG2 4.16Å; P235-F240 HydrophobicContact CB-CE1 3.91Å; P235-F240 HydrophobicContact CB-CZ 4.43Å; P235-L265 HydrophobicContact CG-CB 4.31Å
236D98.4Very high97.9Very high47 Ų4737.4 Ų37.425%0.25119%0.191SC..  trans-133.4-170.218072.1-3000111.6R216 K238 T239 F240R216-D236 IonicContact CZ-OD1 3.65Å; R216-D236 IonicContact CZ-OD2 3.29Å; R216-D236 IonicContact NH1-OD1 2.77Å; R216-D236 PolarHBondContact NH1-OD1 3.2Å; R216-D236 IonicContact NH1-OD2 3.67Å; R216-D236 PolarHBondContact NH1-OD2 2.9Å; R216-D236 IonicContact NH2-OD1 2.72Å; R216-D236 IonicContact NH2-OD2 2.96Å; R216-D236 PolarHBondContact NH2-OD2 2.95Å; D236-K238 PolarHBondContact O-N 2.79Å; D236-K238 WeakPolarHBondContact OD1-CB 3.3Å; D236-K238 PolarHBondContact OD1-N 3.36Å; D236-T239 PolarHBondContact N-OG1 2.87Å; D236-T239 WeakPolarHBondContact O-CA 3.48Å; D236-T239 WeakPolarHBondContact O-CB 3.29Å; D236-T239 PolarHBondContact O-N 3.38Å; D236-T239 PolarHBondContact OD1-N 3.27Å; D236-T239 VanDerWaalsContact OD1-N 3.08Å; D236-T239 PolarHBondContact OD1-OG1 3.39Å; D236-F240 WeakPolarHBondContact O-CD1 3.45Å; D236-F240 VanDerWaalsContact O-CD2 3.25Å; D236-F240 WeakPolarHBondContact O-CD2 3.35Å; D236-F240 WeakPolarHBondContact O-CE2 3.4Å; D236-F240 WeakPolarHBondContact O-CG 3.4Å; D236-F240 PolarHBondContact O-N 2.98Å
237Q98.4Very high97.7Very high101 Ų10143.7 Ų43.747%0.47223%0.225SC..Hα-helixtrans-58.4-36.7-179.1-167.358.851.300112.6T239 F240 D241Q237-T239 VanDerWaalsContact C-N 3.32Å; Q237-T239 PolarHBondContact O-N 3.41Å; Q237-F240 PolarHBondContact O-N 3.02Å; Q237-D241 PolarHBondContact NE2-OD1 3.3Å; Q237-D241 WeakPolarHBondContact O-CB 3.29Å; Q237-D241 PolarHBondContact O-N 3.25Å
238K98.5Very high97.6Very high79 Ų7944.7 Ų44.734%0.34323%0.231SC..Hα-helixtrans-64.9-39.3176.4-64.2175.9177.7171.50111.1E209 A210 L211 D236 Y242E209-K238 PolarHBondContact O-NZ 2.95Å; A210-K238 PolarHBondContact O-NZ 2.75Å; L211-K238 VanDerWaalsContact O-CD 3.25Å; L211-K238 WeakPolarHBondContact O-CD 3.26Å; L211-K238 PolarHBondContact O-NZ 2.99Å; D236-K238 PolarHBondContact O-N 2.79Å; D236-K238 WeakPolarHBondContact OD1-CB 3.3Å; D236-K238 PolarHBondContact OD1-N 3.36Å; K238-Y242 WeakPolarHBondContact O-CB 3.47Å; K238-Y242 PolarHBondContact O-N 2.59Å
239T98.7Very high97.6Very high0 Ų044.8 Ų44.80%023%0.232CC..Hα-helixtrans-61.1-45.9173.6-48.50000111.1P120 F137 M213 R216 P235 D236 Q237 Y242 V243P120-T239 HydrophobicContact CG-CG2 3.87Å; F137-T239 HydrophobicContact CB-CG2 4.31Å; F137-T239 HydrophobicContact CD1-CG2 3.96Å; F137-T239 HydrophobicContact CG-CG2 4.49Å; M213-T239 HydrophobicContact CE-CG2 4.2Å; M213-T239 HydrophobicContact SD-CG2 4.1Å; M213-T239 PolarHBondContact SD-OG1 2.88Å; M213-T239 VanDerWaalsContact SD-OG1 3.34Å; R216-T239 PolarHBondContact NH1-OG1 3.4Å; P235-T239 HydrophobicContact CB-CG2 4.16Å; D236-T239 PolarHBondContact N-OG1 2.87Å; D236-T239 WeakPolarHBondContact O-CA 3.48Å; D236-T239 WeakPolarHBondContact O-CB 3.29Å; D236-T239 PolarHBondContact O-N 3.38Å; D236-T239 PolarHBondContact OD1-N 3.27Å; D236-T239 VanDerWaalsContact OD1-N 3.08Å; D236-T239 PolarHBondContact OD1-OG1 3.39Å; Q237-T239 VanDerWaalsContact C-N 3.32Å; Q237-T239 PolarHBondContact O-N 3.41Å; T239-Y242 PolarHBondContact O-N 3.43Å; T239-V243 WeakPolarHBondContact O-CG2 3.33Å; T239-V243 PolarHBondContact O-N 2.96Å
240F98.5Very high97.8Very high4 Ų442.7 Ų42.72%0.01823%0.226CC..Hα-helixtrans-64.7-45.9-179.5-50.1-29.3000111.4P120 P235 D236 Q237 Y242 V243 K244 F255 V259 W262 K263P120-F240 HydrophobicContact CG-CE1 4.46Å; P235-F240 HydrophobicContact CB-CE1 3.91Å; P235-F240 HydrophobicContact CB-CZ 4.43Å; D236-F240 WeakPolarHBondContact O-CD1 3.45Å; D236-F240 VanDerWaalsContact O-CD2 3.25Å; D236-F240 WeakPolarHBondContact O-CD2 3.35Å; D236-F240 WeakPolarHBondContact O-CE2 3.4Å; D236-F240 WeakPolarHBondContact O-CG 3.4Å; D236-F240 PolarHBondContact O-N 2.98Å; Q237-F240 PolarHBondContact O-N 3.02Å; F240-Y242 VanDerWaalsContact C-N 3.3Å; F240-Y242 PolarHBondContact O-N 2.77Å; F240-V243 PolarHBondContact O-N 3.42Å; F240-K244 WeakPolarHBondContact O-CB 3.31Å; F240-K244 PolarHBondContact O-N 3.48Å; F240-F255 WeakPolarHBondContact O-CZ 3.3Å; F240-V259 HydrophobicContact CB-CG2 4.2Å; F240-V259 HydrophobicContact CD2-CG1 3.85Å; F240-V259 HydrophobicContact CE2-CG1 4.1Å; F240-V259 HydrophobicContact CG-CG1 4.25Å; F240-V259 HydrophobicContact CG-CG2 4.2Å; F240-W262 HydrophobicContact CD1-CB 4.41Å; F240-W262 HydrophobicContact CD1-CD2 4.33Å; F240-W262 AromaticContact CD1-CE3 3.41Å; F240-W262 HydrophobicContact CD1-CE3 3.41Å; F240-W262 VanDerWaalsContact CD1-CE3 3.41Å; F240-W262 HydrophobicContact CD1-CZ3 4.04Å; F240-W262 HydrophobicContact CE1-CB 3.57Å; F240-W262 HydrophobicContact CE1-CD2 4.32Å; F240-W262 AromaticContact CE1-CE3 3.78Å; F240-W262 HydrophobicContact CE1-CE3 3.78Å; F240-W262 HydrophobicContact CE1-CG 4.3Å; F240-W262 HydrophobicContact CG-CE3 4.27Å; F240-W262 HydrophobicContact CZ-CB 4.11Å; F240-K263 HydrophobicContact CE2-CD 4.46Å; F240-K263 HydrophobicContact CE2-CG 3.83Å; F240-K263 HydrophobicContact CZ-CG 3.89Å
241D98.3Very high97.8Very high92 Ų9247.4 Ų47.449%0.49225%0.247SC..Hα-helixtrans-62.9-37.9179.8-66.9-18.7000111.6Q237 V243 K244Q237-D241 PolarHBondContact NE2-OD1 3.3Å; Q237-D241 WeakPolarHBondContact O-CB 3.29Å; Q237-D241 PolarHBondContact O-N 3.25Å; D241-V243 PolarHBondContact O-N 3.46Å; D241-K244 PolarHBondContact O-N 2.96Å
242Y98.1Very high97.7Very high44 Ų4450.1 Ų50.117%0.17327%0.274CS..Hα-helixtrans-64.1-40176.7-169.5-80.7000113P113 F137 M213 D214 M217 K238 T239 F240 R246P113-Y242 HydrophobicContact CB-CE1 4.07Å; F137-Y242 AromaticContact CE1-CD1 3.74Å; F137-Y242 HydrophobicContact CE1-CD1 3.74Å; F137-Y242 HydrophobicContact CE1-CE1 4.12Å; F137-Y242 AromaticContact CZ-CD1 3.94Å; F137-Y242 HydrophobicContact CZ-CD1 3.94Å; F137-Y242 AromaticContact CZ-CE1 3.86Å; F137-Y242 HydrophobicContact CZ-CE1 3.86Å; M213-Y242 HydrophobicContact CB-CD2 3.5Å; M213-Y242 HydrophobicContact CB-CE2 3.91Å; M213-Y242 HydrophobicContact CB-CG 3.9Å; M213-Y242 HydrophobicContact CG-CD2 3.96Å; M213-Y242 HydrophobicContact CG-CG 3.92Å; D214-Y242 WeakPolarHBondContact OD1-CE2 3.42Å; D214-Y242 PolarHBondContact OD1-OH 2.83Å; M217-Y242 HydrophobicContact CE-CE2 4.48Å; K238-Y242 WeakPolarHBondContact O-CB 3.47Å; K238-Y242 PolarHBondContact O-N 2.59Å; T239-Y242 PolarHBondContact O-N 3.43Å; F240-Y242 VanDerWaalsContact C-N 3.3Å; F240-Y242 PolarHBondContact O-N 2.77Å; Y242-R246 PolarHBondContact O-NE 2.83Å; Y242-R246 VanDerWaalsContact O-NE 3.15Å
243V98.4Very high97.7Very high0 Ų057 Ų570%031%0.311CS..Hα-helixtrans-77.5-29.4-179.5175.60000111.5Q119 F137 T239 F240 D241 G245 R246 A249 F255 W262Q119-V243 HydrophobicContact CG-CG1 4.25Å; F137-V243 HydrophobicContact CD1-CG2 3.91Å; F137-V243 HydrophobicContact CE1-CG2 3.93Å; T239-V243 WeakPolarHBondContact O-CG2 3.33Å; T239-V243 PolarHBondContact O-N 2.96Å; F240-V243 PolarHBondContact O-N 3.42Å; D241-V243 PolarHBondContact O-N 3.46Å; V243-G245 PolarHBondContact O-N 3.44Å; V243-R246 WeakPolarHBondContact O-CB 3.33Å; V243-R246 VanDerWaalsContact O-CG 3.3Å; V243-R246 WeakPolarHBondContact O-CG 3.43Å; V243-R246 PolarHBondContact O-N 3.45Å; V243-A249 HydrophobicContact CG1-CB 3.65Å; V243-A249 WeakPolarHBondContact O-CB 3.37Å; V243-F255 HydrophobicContact CG1-CE2 4.34Å; V243-W262 HydrophobicContact CB-CH2 4.45Å; V243-W262 HydrophobicContact CG1-CH2 3.81Å; V243-W262 HydrophobicContact CG1-CZ3 4.48Å
244K98.1Very high97.6Very high116 Ų11664.6 Ų64.650%0.50434%0.344SS..THydrogen-bonded Turntrans-56.4132.7-176.7-167.4170.6-176.2167.10111.5F240 D241 R246 F255F240-K244 WeakPolarHBondContact O-CB 3.31Å; F240-K244 PolarHBondContact O-N 3.48Å; D241-K244 PolarHBondContact O-N 2.96Å; K244-R246 PolarHBondContact O-N 2.72Å; K244-F255 HydrophobicContact CB-CE1 4.02Å; K244-F255 HydrophobicContact CB-CE2 4.01Å; K244-F255 HydrophobicContact CB-CZ 3.52Å; K244-F255 HydrophobicContact CD-CD1 4.45Å; K244-F255 HydrophobicContact CD-CE1 3.82Å; K244-F255 HydrophobicContact CD-CZ 4.22Å; K244-F255 HydrophobicContact CG-CD1 4.31Å; K244-F255 HydrophobicContact CG-CE1 3.78Å; K244-F255 HydrophobicContact CG-CE2 4.31Å; K244-F255 HydrophobicContact CG-CZ 3.8Å
245G97Very high97.6Very high53 Ų5363.2 Ų63.255%0.54634%0.336SS..THydrogen-bonded Turntrans81.1-14.8175.400000115.5V243 K251V243-G245 PolarHBondContact O-N 3.44Å; G245-K251 PolarHBondContact O-NZ 3.24Å
246R96.9Very high97.6Very high99 Ų9967.5 Ų67.537%0.37436%0.356SS..  trans-63.2146.1176.5-56.6-57.8-177.7-169.10112.6E114 Y242 V243 K244 A248 A249 K251E114-R246 WeakPolarHBondContact O-CD 3.47Å; Y242-R246 PolarHBondContact O-NE 2.83Å; Y242-R246 VanDerWaalsContact O-NE 3.15Å; V243-R246 WeakPolarHBondContact O-CB 3.33Å; V243-R246 VanDerWaalsContact O-CG 3.3Å; V243-R246 WeakPolarHBondContact O-CG 3.43Å; V243-R246 PolarHBondContact O-N 3.45Å; K244-R246 PolarHBondContact O-N 2.72Å; R246-A248 PolarHBondContact O-N 3.33Å; R246-A249 HydrophobicContact CB-CB 4.15Å; R246-A249 VanDerWaalsContact O-CB 3.28Å; R246-A249 WeakPolarHBondContact O-CB 3.2Å; R246-A249 PolarHBondContact O-N 2.98Å; R246-K251 VanDerWaalsContact C-NZ 3.28Å; R246-K251 WeakPolarHBondContact O-CE 3.26Å; R246-K251 PolarHBondContact O-NZ 2.74Å
247D94.8Very high97.6Very high133 Ų13370.8 Ų70.871%0.71137%0.37SS*.THydrogen-bonded Turntrans-52.5-46.9-167.3-67.5-16000114.6T115T115-D247 PolarHBondContact O-N 2.97Å
248A95.9Very high97.6Very high40 Ų4066.7 Ų66.733%0.33135%0.353SS..THydrogen-bonded Turntrans-90.20.3-179.400000113.8T115 R117 Q119 R246T115-A248 WeakPolarHBondContact O-CA 3.28Å; T115-A248 VanDerWaalsContact O-CB 3.24Å; T115-A248 WeakPolarHBondContact O-CB 3.44Å; T115-A248 PolarHBondContact O-N 3.36Å; R117-A248 HydrophobicContact CG-CB 3.58Å; Q119-A248 PolarHBondContact NE2-O 2.99Å; R246-A248 PolarHBondContact O-N 3.33Å
249A97.2Very high97.6Very high5 Ų563.5 Ų63.54%0.04134%0.34CS..SBendtrans-74.2150174.400000110.9V243 R246 K251V243-A249 HydrophobicContact CG1-CB 3.65Å; V243-A249 WeakPolarHBondContact O-CB 3.37Å; R246-A249 HydrophobicContact CB-CB 4.15Å; R246-A249 VanDerWaalsContact O-CB 3.28Å; R246-A249 WeakPolarHBondContact O-CB 3.2Å; R246-A249 PolarHBondContact O-N 2.98Å; A249-K251 WeakPolarHBondContact O-CD 3.02Å; A249-K251 WeakPolarHBondContact O-CE 3.47Å
250P97Very high97.6Very high34 Ų3469.9 Ų69.922%0.22137%0.368CS..  trans-52.1147.9168.3-24.234.2000111.4K254 F255 A258P250-K254 HydrophobicContact CB-CB 4.02Å; P250-F255 HydrophobicContact CB-CB 4.35Å; P250-F255 WeakPolarHBondContact O-CB 3.33Å; P250-F255 WeakPolarHBondContact O-CD2 3.15Å; P250-A258 HydrophobicContact CB-CB 4.37Å; P250-A258 HydrophobicContact CG-CB 4.02Å
251K96.9Very high97.6Very high101 Ų10172.2 Ų72.244%0.43938%0.381SS..  trans-121.2151.2-176.5-51.7-63.3-171.8173.30111.1G245 R246 A249 D253 K254G245-K251 PolarHBondContact O-NZ 3.24Å; R246-K251 VanDerWaalsContact C-NZ 3.28Å; R246-K251 WeakPolarHBondContact O-CE 3.26Å; R246-K251 PolarHBondContact O-NZ 2.74Å; A249-K251 WeakPolarHBondContact O-CD 3.02Å; A249-K251 WeakPolarHBondContact O-CE 3.47Å; K251-D253 PolarHBondContact O-N 3.42Å; K251-K254 WeakPolarHBondContact O-CB 3.28Å; K251-K254 PolarHBondContact O-N 3.36Å
252G96.6Very high97.6Very high57 Ų5768.2 Ų68.259%0.58836%0.359SS*.THydrogen-bonded Turntrans53.7-133.6177.200000112.1K254 F255 E256G252-K254 PolarHBondContact O-N 2.95Å; G252-K254 VanDerWaalsContact O-N 3.14Å; G252-F255 WeakPolarHBondContact O-CA 3.29Å; G252-F255 VanDerWaalsContact O-CB 3.24Å; G252-F255 WeakPolarHBondContact O-CB 3.47Å; G252-F255 PolarHBondContact O-N 2.91Å; G252-E256 PolarHBondContact O-N 3.28Å
253D97.9Very high97.6Very high146 Ų14671.9 Ų71.978%0.78138%0.375SS*.Hα-helixtrans-57.6-30.6-178.8-61.2-16.1000113.8K251 F255 E256 Q257K251-D253 PolarHBondContact O-N 3.42Å; D253-F255 VanDerWaalsContact C-N 3.27Å; D253-F255 PolarHBondContact O-N 3.06Å; D253-E256 PolarHBondContact O-N 2.76Å; D253-Q257 PolarHBondContact O-N 2.98Å
254K97.8Very high97.6Very high161 Ų16175.9 Ų75.970%0.740%0.4SS*.Hα-helixtrans-66.3-31.6175.4-65.6-173.2178.5-178.50111.9P250 K251 G252 A258P250-K254 HydrophobicContact CB-CB 4.02Å; K251-K254 WeakPolarHBondContact O-CB 3.28Å; K251-K254 PolarHBondContact O-N 3.36Å; G252-K254 PolarHBondContact O-N 2.95Å; G252-K254 VanDerWaalsContact O-N 3.14Å; K254-A258 WeakPolarHBondContact O-CB 3.41Å; K254-A258 PolarHBondContact O-N 3.05Å
255F98.4Very high97.6Very high11 Ų1170.6 Ų70.65%0.04838%0.378CS..Hα-helixtrans-67.5-46.5174.1-173.5-98.8000111F240 V243 K244 P250 G252 D253 Q257 A258 V259 W262F240-F255 WeakPolarHBondContact O-CZ 3.3Å; V243-F255 HydrophobicContact CG1-CE2 4.34Å; K244-F255 HydrophobicContact CB-CE1 4.02Å; K244-F255 HydrophobicContact CB-CE2 4.01Å; K244-F255 HydrophobicContact CB-CZ 3.52Å; K244-F255 HydrophobicContact CD-CD1 4.45Å; K244-F255 HydrophobicContact CD-CE1 3.82Å; K244-F255 HydrophobicContact CD-CZ 4.22Å; K244-F255 HydrophobicContact CG-CD1 4.31Å; K244-F255 HydrophobicContact CG-CE1 3.78Å; K244-F255 HydrophobicContact CG-CE2 4.31Å; K244-F255 HydrophobicContact CG-CZ 3.8Å; P250-F255 HydrophobicContact CB-CB 4.35Å; P250-F255 WeakPolarHBondContact O-CB 3.33Å; P250-F255 WeakPolarHBondContact O-CD2 3.15Å; G252-F255 WeakPolarHBondContact O-CA 3.29Å; G252-F255 VanDerWaalsContact O-CB 3.24Å; G252-F255 WeakPolarHBondContact O-CB 3.47Å; G252-F255 PolarHBondContact O-N 2.91Å; D253-F255 VanDerWaalsContact C-N 3.27Å; D253-F255 PolarHBondContact O-N 3.06Å; F255-Q257 VanDerWaalsContact C-N 3.28Å; F255-Q257 PolarHBondContact O-N 3.05Å; F255-A258 WeakPolarHBondContact O-CB 3.12Å; F255-A258 PolarHBondContact O-N 2.65Å; F255-A258 VanDerWaalsContact O-N 3.12Å; F255-V259 HydrophobicContact CD1-CG2 4.01Å; F255-V259 HydrophobicContact CE1-CG2 3.56Å; F255-V259 HydrophobicContact CE2-CG2 4.45Å; F255-V259 HydrophobicContact CZ-CG2 3.8Å; F255-V259 WeakPolarHBondContact O-CG2 3.44Å; F255-V259 PolarHBondContact O-N 3.42Å; F255-W262 HydrophobicContact CD2-CH2 4.38Å; F255-W262 AromaticContact CE2-CH2 3.94Å; F255-W262 HydrophobicContact CE2-CH2 3.94Å; F255-W262 AromaticContact CE2-CZ3 3.84Å; F255-W262 HydrophobicContact CE2-CZ3 3.84Å; F255-W262 HydrophobicContact CZ-CZ3 4.16Å
256E98.3Very high97.6Very high94 Ų9470.7 Ų70.744%0.43937%0.367SS..Hα-helixtrans-62.6-37.3177.4-61.3-57.1146.400111.8G252 D253 V259 K260G252-E256 PolarHBondContact O-N 3.28Å; D253-E256 PolarHBondContact O-N 2.76Å; E256-V259 PolarHBondContact O-N 2.88Å; E256-K260 WeakPolarHBondContact O-CG 3.38Å; E256-K260 PolarHBondContact O-N 2.91Å
257Q98.4Very high97.7Very high117 Ų11766.8 Ų66.855%0.54736%0.355SS..Hα-helixtrans-66.9-40.4173.3-172.55841.900112.4D253 F255 K260 D261D253-Q257 PolarHBondContact O-N 2.98Å; F255-Q257 VanDerWaalsContact C-N 3.28Å; F255-Q257 PolarHBondContact O-N 3.05Å; Q257-K260 PolarHBondContact O-N 3.4Å; Q257-D261 PolarHBondContact O-N 2.87Å
258A98.3Very high97.9Very high15 Ų1563.2 Ų63.212%0.12434%0.336CS..Hα-helixtrans-63.2-44175.200000111.1P250 K254 F255 K260 D261 W262P250-A258 HydrophobicContact CB-CB 4.37Å; P250-A258 HydrophobicContact CG-CB 4.02Å; K254-A258 WeakPolarHBondContact O-CB 3.41Å; K254-A258 PolarHBondContact O-N 3.05Å; F255-A258 WeakPolarHBondContact O-CB 3.12Å; F255-A258 PolarHBondContact O-N 2.65Å; F255-A258 VanDerWaalsContact O-N 3.12Å; A258-K260 VanDerWaalsContact C-N 3.31Å; A258-K260 PolarHBondContact O-N 3.4Å; A258-D261 WeakPolarHBondContact O-CB 3.24Å; A258-D261 PolarHBondContact O-N 2.88Å; A258-D261 VanDerWaalsContact O-N 3.14Å; A258-W262 HydrophobicContact CB-CD2 4.27Å; A258-W262 HydrophobicContact CB-CH2 4Å; A258-W262 HydrophobicContact CB-CZ2 3.67Å; A258-W262 HydrophobicContact CB-CZ3 4.42Å; A258-W262 WeakPolarHBondContact O-CB 3.43Å; A258-W262 VanDerWaalsContact O-CD2 3.25Å; A258-W262 PolarHBondContact O-N 3.43Å
259V98.7Very high97.9Very high12 Ų1268.1 Ų68.17%0.07337%0.365CS..Hα-helixtrans-60.4-40.2175.6171.40000111.7F240 F255 E256 W262 K263F240-V259 HydrophobicContact CB-CG2 4.2Å; F240-V259 HydrophobicContact CD2-CG1 3.85Å; F240-V259 HydrophobicContact CE2-CG1 4.1Å; F240-V259 HydrophobicContact CG-CG1 4.25Å; F240-V259 HydrophobicContact CG-CG2 4.2Å; F255-V259 HydrophobicContact CD1-CG2 4.01Å; F255-V259 HydrophobicContact CE1-CG2 3.56Å; F255-V259 HydrophobicContact CE2-CG2 4.45Å; F255-V259 HydrophobicContact CZ-CG2 3.8Å; F255-V259 WeakPolarHBondContact O-CG2 3.44Å; F255-V259 PolarHBondContact O-N 3.42Å; E256-V259 PolarHBondContact O-N 2.88Å; V259-W262 HydrophobicContact CB-CE3 4.32Å; V259-W262 HydrophobicContact CG2-CE3 3.76Å; V259-W262 HydrophobicContact CG2-CZ3 3.78Å; V259-W262 PolarHBondContact O-N 3.2Å; V259-K263 HydrophobicContact CG1-CD 4.32Å; V259-K263 VanDerWaalsContact O-CG 3.32Å; V259-K263 WeakPolarHBondContact O-CG 3.47Å; V259-K263 PolarHBondContact O-N 3Å
260K98.5Very high97.8Very high134 Ų13472.5 Ų72.558%0.58339%0.387SS*.Hα-helixtrans-61-45174.2-73.2172.7-174.8173.90111.9E256 Q257 A258E256-K260 WeakPolarHBondContact O-CG 3.38Å; E256-K260 PolarHBondContact O-N 2.91Å; Q257-K260 PolarHBondContact O-N 3.4Å; A258-K260 VanDerWaalsContact C-N 3.31Å; A258-K260 PolarHBondContact O-N 3.4Å
261D98.3Very high97.9Very high53 Ų5371.5 Ų71.528%0.28338%0.382SS..Hα-helixtrans-61.8-48.7175-17857.1000111.2R13 Q257 A258 K263 T264R13-D261 IonicContact CZ-OD2 2.88Å; R13-D261 IonicContact NH1-OD1 3.63Å; R13-D261 PolarHBondContact NH1-OD1 3.22Å; R13-D261 IonicContact NH1-OD2 3.66Å; R13-D261 PolarHBondContact NH1-OD2 3.49Å; R13-D261 IonicContact NH2-OD2 3.96Å; R13-D261 PolarHBondContact NH2-OD2 3Å; Q257-D261 PolarHBondContact O-N 2.87Å; A258-D261 WeakPolarHBondContact O-CB 3.24Å; A258-D261 PolarHBondContact O-N 2.88Å; A258-D261 VanDerWaalsContact O-N 3.14Å; D261-K263 VanDerWaalsContact C-N 3.28Å; D261-K263 PolarHBondContact O-N 3.21Å; D261-T264 WeakPolarHBondContact O-CB 3.2Å; D261-T264 PolarHBondContact O-N 3.11Å; D261-T264 PolarHBondContact O-OG1 3.23Å
262W98.6Very high97.9Very high7 Ų772.8 Ų72.83%0.02739%0.39CS..Hα-helixtrans-59.6-36.6-178.7-60.2-24.6000113Q119 P120 F240 V243 F255 A258 V259 T264 L265Q119-W262 HydrophobicContact CB-CZ2 4.17Å; Q119-W262 HydrophobicContact CG-CZ2 4.47Å; P120-W262 HydrophobicContact CB-CB 4Å; P120-W262 HydrophobicContact CB-CD2 4.08Å; P120-W262 HydrophobicContact CB-CG 3.63Å; P120-W262 HydrophobicContact CG-CB 4.21Å; P120-W262 HydrophobicContact CG-CD2 3.67Å; P120-W262 HydrophobicContact CG-CE3 4.09Å; P120-W262 HydrophobicContact CG-CG 3.74Å; P120-W262 PolarHBondContact O-NE1 3.25Å; F240-W262 HydrophobicContact CD1-CB 4.41Å; F240-W262 HydrophobicContact CD1-CD2 4.33Å; F240-W262 AromaticContact CD1-CE3 3.41Å; F240-W262 HydrophobicContact CD1-CE3 3.41Å; F240-W262 VanDerWaalsContact CD1-CE3 3.41Å; F240-W262 HydrophobicContact CD1-CZ3 4.04Å; F240-W262 HydrophobicContact CE1-CB 3.57Å; F240-W262 HydrophobicContact CE1-CD2 4.32Å; F240-W262 AromaticContact CE1-CE3 3.78Å; F240-W262 HydrophobicContact CE1-CE3 3.78Å; F240-W262 HydrophobicContact CE1-CG 4.3Å; F240-W262 HydrophobicContact CG-CE3 4.27Å; F240-W262 HydrophobicContact CZ-CB 4.11Å; V243-W262 HydrophobicContact CB-CH2 4.45Å; V243-W262 HydrophobicContact CG1-CH2 3.81Å; V243-W262 HydrophobicContact CG1-CZ3 4.48Å; F255-W262 HydrophobicContact CD2-CH2 4.38Å; F255-W262 AromaticContact CE2-CH2 3.94Å; F255-W262 HydrophobicContact CE2-CH2 3.94Å; F255-W262 AromaticContact CE2-CZ3 3.84Å; F255-W262 HydrophobicContact CE2-CZ3 3.84Å; F255-W262 HydrophobicContact CZ-CZ3 4.16Å; A258-W262 HydrophobicContact CB-CD2 4.27Å; A258-W262 HydrophobicContact CB-CH2 4Å; A258-W262 HydrophobicContact CB-CZ2 3.67Å; A258-W262 HydrophobicContact CB-CZ3 4.42Å; A258-W262 WeakPolarHBondContact O-CB 3.43Å; A258-W262 VanDerWaalsContact O-CD2 3.25Å; A258-W262 PolarHBondContact O-N 3.43Å; V259-W262 HydrophobicContact CB-CE3 4.32Å; V259-W262 HydrophobicContact CG2-CE3 3.76Å; V259-W262 HydrophobicContact CG2-CZ3 3.78Å; V259-W262 PolarHBondContact O-N 3.2Å; W262-T264 PolarHBondContact O-N 2.92Å; W262-L265 WeakPolarHBondContact O-CB 3.38Å; W262-L265 PolarHBondContact O-N 3.17Å; W262-L265 VanDerWaalsContact O-N 3.08Å
263K98.3Very high97.9Very high121 Ų12172 Ų7253%0.52637%0.369SS..THydrogen-bonded Turntrans-63.3-19.7175.1-75.4178.2178.9-175.60113.6F240 V259 D261 L265F240-K263 HydrophobicContact CE2-CD 4.46Å; F240-K263 HydrophobicContact CE2-CG 3.83Å; F240-K263 HydrophobicContact CZ-CG 3.89Å; V259-K263 HydrophobicContact CG1-CD 4.32Å; V259-K263 VanDerWaalsContact O-CG 3.32Å; V259-K263 WeakPolarHBondContact O-CG 3.47Å; V259-K263 PolarHBondContact O-N 3Å; D261-K263 VanDerWaalsContact C-N 3.28Å; D261-K263 PolarHBondContact O-N 3.21Å; K263-L265 VanDerWaalsContact C-N 3.34Å
264T97.6Very high97.9Very high85 Ų8569.7 Ų69.752%0.52136%0.357SS..THydrogen-bonded Turntrans-81.5-15.417673.70000113.3K9 D261 W262K9-T264 PolarHBondContact NZ-O 3.04Å; D261-T264 WeakPolarHBondContact O-CB 3.2Å; D261-T264 PolarHBondContact O-N 3.11Å; D261-T264 PolarHBondContact O-OG1 3.23Å; W262-T264 PolarHBondContact O-N 2.92Å
265L98.1Very high98Very high5 Ų565.4 Ų65.43%0.02634%0.338CS..SBendtrans-78-20.3-175.6-57.6176000113.3I6 L10 P120 G121 P235 W262 K263 S267I6-L265 VanDerWaalsContact CA-O 3.28Å; I6-L265 WeakPolarHBondContact CA-O 2.93Å; I6-L265 WeakPolarHBondContact CB-O 3.34Å; I6-L265 HydrophobicContact CD1-CB 4.36Å; I6-L265 HydrophobicContact CG1-CB 4.41Å; I6-L265 VanDerWaalsContact CG1-O 3.3Å; I6-L265 WeakPolarHBondContact CG1-O 3.47Å; L10-L265 HydrophobicContact CD2-CD1 4.25Å; L10-L265 HydrophobicContact CD2-CD2 4.11Å; P120-L265 HydrophobicContact CB-CD1 4.04Å; G121-L265 VanDerWaalsContact CA-CD1 3.42Å; G121-L265 VanDerWaalsContact N-CD1 3.34Å; P235-L265 HydrophobicContact CG-CB 4.31Å; W262-L265 WeakPolarHBondContact O-CB 3.38Å; W262-L265 PolarHBondContact O-N 3.17Å; W262-L265 VanDerWaalsContact O-N 3.08Å; K263-L265 VanDerWaalsContact C-N 3.34Å; L265-S267 PolarHBondContact O-N 3.18Å
266V98.1Very high98Very high55 Ų5568.6 Ų68.633%0.33336%0.358SS..SBendtrans-56.1135.1-177.8-176.90000110.5K9 N234 D268K9-V266 PolarHBondContact NZ-O 3.39Å; N234-V266 HydrophobicContact CB-CG1 4.05Å; N234-V266 WeakPolarHBondContact OD1-CA 3.34Å; V266-D268 PolarHBondContact O-N 3.38Å
267S98.4Very high98Very high17 Ų1764.4 Ų64.412%0.11934%0.339CS..PPolyproline II helixtrans-50.3136.1175.6-65.40000112.5S5 I6 E202 N234 L265 Y273S5-S267 WeakPolarHBondContact CA-OG 3.13Å; I6-S267 PolarHBondContact N-OG 3.03Å; E202-S267 WeakPolarHBondContact OE1-CB 3.26Å; E202-S267 PolarHBondContact OE1-OG 3.4Å; E202-S267 PolarHBondContact OE2-OG 2.89Å; N234-S267 PolarHBondContact OD1-N 3.45Å; N234-S267 PolarHBondContact OD1-OG 3.14Å; L265-S267 PolarHBondContact O-N 3.18Å; S267-Y273 PolarHBondContact OG-OH 3.32Å
268D98.1Very high98Very high57 Ų5762.1 Ų62.131%0.30533%0.333SS..PPolyproline II helixtrans-68.3144.8172.9-61.8-32.2000109.7K4 K9 V266 D270 A271K4-D268 PolarHBondContact N-OD2 2.65Å; K4-D268 PolarHBondContact O-N 3.12Å; K9-D268 IonicContact NZ-OD1 3.24Å; K9-D268 PolarHBondContact NZ-OD1 2.9Å; K9-D268 IonicContact NZ-OD2 2.72Å; V266-D268 PolarHBondContact O-N 3.38Å; D268-D270 PolarHBondContact O-N 3.11Å; D268-D270 VanDerWaalsContact O-N 3.11Å; D268-A271 VanDerWaalsContact O-CB 3.25Å; D268-A271 WeakPolarHBondContact O-CB 3.3Å; D268-A271 PolarHBondContact O-N 2.95Å
269P95.6Very high98Very high144 Ų14461.9 Ų61.994%0.93533%0.33SS*.THydrogen-bonded Turntrans-59.2-26.5-175.3-2735.4000115.1
270D96.5Very high97.9Very high96 Ų9666 Ų6651%0.51335%0.351SS..THydrogen-bonded Turntrans-102.820.8179.368.8-36.7000112.8G3 D268G3-D270 WeakPolarHBondContact CA-OD1 3.29Å; G3-D270 VanDerWaalsContact N-CG 3.25Å; G3-D270 PolarHBondContact N-O 3.26Å; G3-D270 PolarHBondContact N-OD1 2.84Å; G3-D270 PolarHBondContact N-OD2 3.12Å; G3-D270 VanDerWaalsContact N-OD2 3.1Å; D268-D270 PolarHBondContact O-N 3.11Å; D268-D270 VanDerWaalsContact O-N 3.11Å
271A97.8Very high97.9Very high13 Ų1359.6 Ų59.611%0.10732%0.323CS..BIsolated β-bridgetrans-63.4133173.200000111.9G3 D268 Y273G3-A271 WeakPolarHBondContact O-CA 3.1Å; D268-A271 VanDerWaalsContact O-CB 3.25Å; D268-A271 WeakPolarHBondContact O-CB 3.3Å; D268-A271 PolarHBondContact O-N 2.95Å; A271-Y273 HydrophobicContact CB-CE2 4.06Å; A271-Y273 WeakPolarHBondContact O-CD2 3.5Å; A271-Y273 VanDerWaalsContact O-CE2 3.26Å; A271-Y273 WeakPolarHBondContact O-CE2 3.42Å
272E97.3Very high97.9Very high129 Ų12959 Ų5960%0.60332%0.323SS*.  trans-91.1146.1178.6-69.4-178.7-177.700111.9K165K165-E272 VanDerWaalsContact CE-O 3.3Å; K165-E272 WeakPolarHBondContact CE-O 3.03Å; K165-E272 PolarHBondContact NZ-O 2.95Å
273Y98.1Very high97.7Very high41 Ų4161.6 Ų61.616%0.16135%0.352CS..  trans-131.2141-179.4-62.2-95.5000109.7K165 K167 E202 S267 A271 K275K165-Y273 HydrophobicContact CB-CD1 3.93Å; K167-Y273 HydrophobicContact CB-CD1 3.61Å; K167-Y273 HydrophobicContact CB-CD2 4.1Å; K167-Y273 HydrophobicContact CB-CE1 3.9Å; K167-Y273 HydrophobicContact CB-CE2 4.36Å; K167-Y273 HydrophobicContact CB-CG 3.73Å; K167-Y273 HydrophobicContact CD-CD2 4.12Å; K167-Y273 HydrophobicContact CD-CE1 4.48Å; K167-Y273 HydrophobicContact CD-CE2 3.81Å; K167-Y273 HydrophobicContact CG-CE1 4.44Å; E202-Y273 HydrophobicContact CB-CE1 4.12Å; E202-Y273 PolarHBondContact OE1-OH 3.14Å; E202-Y273 VanDerWaalsContact OE2-CE1 3.28Å; E202-Y273 WeakPolarHBondContact OE2-CE1 3.5Å; E202-Y273 PolarHBondContact OE2-OH 3.21Å; S267-Y273 PolarHBondContact OG-OH 3.32Å; A271-Y273 HydrophobicContact CB-CE2 4.06Å; A271-Y273 WeakPolarHBondContact O-CD2 3.5Å; A271-Y273 VanDerWaalsContact O-CE2 3.26Å; A271-Y273 WeakPolarHBondContact O-CE2 3.42Å; Y273-K275 PolarHBondContact O-N 3.36Å
274D97.9Very high97.7Very high96 Ų9656.5 Ų56.551%0.51333%0.331SS..SBendtrans-67.7-28177.2-59.3-92.2000112.1K164 K165 Y199K164-D274 HydrophobicContact CB-CB 4.13Å; K164-D274 HydrophobicContact CD-CB 4.47Å; K165-D274 PolarHBondContact N-OD2 3.36Å; K165-D274 WeakPolarHBondContact O-CB 3.36Å; K165-D274 PolarHBondContact O-N 3.42Å; Y199-D274 HydrophobicContact CE1-CB 4.03Å
275K98.2Very high97.7Very high72 Ų7252.6 Ų52.631%0.31331%0.307SS..EExtended strand (participates in β ladder)trans-146.3139.5176.6-174.3165.3172.6-168.40110.7K165 M166 K167 Y199 Y273K165-K275 PolarHBondContact O-N 2.89Å; M166-K275 CarbonylContact C-O 3.57Å; M166-K275 WeakPolarHBondContact CA-O 3.24Å; M166-K275 HydrophobicContact CE-CB 4.38Å; M166-K275 HydrophobicContact CE-CD 3.73Å; M166-K275 HydrophobicContact CE-CG 4.29Å; M166-K275 HydrophobicContact CG-CB 4.18Å; M166-K275 HydrophobicContact CG-CG 4.36Å; K167-K275 PolarHBondContact N-O 3.27Å; Y199-K275 HydrophobicContact CE1-CB 4.06Å; Y273-K275 PolarHBondContact O-N 3.36Å
276V98.3Very high97.7Very high77 Ų7752.4 Ų52.447%0.46731%0.306SS..EExtended strand (participates in β ladder)trans-125.1129.4174.9-175.90000108.8K167K167-V276 HydrophobicContact CB-CG1 4.37Å; K167-V276 HydrophobicContact CB-CG2 4.27Å; K167-V276 CarbonylContact O-C 3.55Å; K167-V276 WeakPolarHBondContact O-CA 3.45Å
277I98.3Very high97.7Very high6 Ų650 Ų503%0.03129%0.291CS..EExtended strand (participates in β ladder)trans-120.3137.6173.5-69.4173.8000107.3M166 K167 V168 E169 L187 Y191 F226 I279M166-I277 HydrophobicContact SD-CD1 3.77Å; K167-I277 PolarHBondContact O-N 3.36Å; V168-I277 CarbonylContact C-O 3.55Å; V168-I277 WeakPolarHBondContact CA-O 3.47Å; V168-I277 HydrophobicContact CG1-CG2 4.38Å; V168-I277 HydrophobicContact CG2-CB 4.25Å; E169-I277 PolarHBondContact N-O 3.01Å; L187-I277 HydrophobicContact CD1-CG2 4.12Å; Y191-I277 HydrophobicContact CD1-CD1 3.91Å; Y191-I277 HydrophobicContact CD2-CD1 4.46Å; Y191-I277 HydrophobicContact CD2-CG2 4.38Å; Y191-I277 HydrophobicContact CE1-CD1 3.87Å; Y191-I277 HydrophobicContact CE1-CG1 4.04Å; Y191-I277 HydrophobicContact CE1-CG2 4.25Å; Y191-I277 HydrophobicContact CE2-CD1 4.44Å; Y191-I277 HydrophobicContact CE2-CG2 3.56Å; Y191-I277 HydrophobicContact CG-CD1 4.22Å; Y191-I277 VanDerWaalsContact CZ-CG2 3.49Å; Y191-I277 WeakPolarHBondContact OH-CG2 3.11Å; F226-I277 HydrophobicContact CZ-CD1 4.12Å; I277-I279 HydrophobicContact CG2-CG1 4.18Å
278T98.4Very high97.7Very high70 Ų7049.2 Ų49.243%0.42929%0.286SS..EExtended strand (participates in β ladder)trans-121.4133.4172.4-55.60000109.3E169 V171E169-T278 CarbonylContact O-C 3.59Å; E169-T278 VanDerWaalsContact O-CA 3.29Å; E169-T278 WeakPolarHBondContact O-CA 3.39Å; V171-T278 HydrophobicContact CG1-CG2 3.95Å; V171-T278 HydrophobicContact CG2-CG2 3.91Å
279I98.1Very high97.8Very high10 Ų1046.5 Ų46.55%0.05127%0.271CS..EExtended strand (participates in β ladder)trans-124.2124.7175.5-65.5178.7000108.5E169 F170 V171 L187 Y191 I277 V281E169-I279 PolarHBondContact O-N 3.31Å; F170-I279 CarbonylContact C-O 3.58Å; F170-I279 WeakPolarHBondContact CA-O 3.28Å; F170-I279 HydrophobicContact CD1-CB 3.77Å; F170-I279 HydrophobicContact CD1-CD1 4.45Å; F170-I279 HydrophobicContact CD1-CG2 3.82Å; F170-I279 HydrophobicContact CE1-CB 3.92Å; F170-I279 HydrophobicContact CE1-CD1 3.73Å; F170-I279 HydrophobicContact CE1-CG1 4.38Å; F170-I279 HydrophobicContact CE1-CG2 3.88Å; F170-I279 HydrophobicContact CZ-CD1 4.09Å; V171-I279 PolarHBondContact N-O 2.59Å; L187-I279 HydrophobicContact CB-CD1 3.6Å; L187-I279 HydrophobicContact CD1-CD1 3.45Å; L187-I279 VanDerWaalsContact CD1-CD1 3.45Å; L187-I279 HydrophobicContact CG-CD1 4.11Å; Y191-I279 HydrophobicContact CE2-CD1 4.36Å; Y191-I279 HydrophobicContact CE2-CG1 4.44Å; I277-I279 HydrophobicContact CG2-CG1 4.18Å; I279-V281 HydrophobicContact CG2-CG1 4.43Å
280D98Very high97.9Very high97 Ų9740 Ų4052%0.51923%0.228SC..EExtended strand (participates in β ladder)trans-88.9115.1171.7-175-5.4000110V171 S282V171-D280 HydrophobicContact CG2-CB 3.99Å; V171-D280 WeakPolarHBondContact O-CA 3.17Å; D280-S282 VanDerWaalsContact C-N 3.31Å; D280-S282 WeakPolarHBondContact OD1-CB 3.3Å; D280-S282 PolarHBondContact OD1-N 2.97Å; D280-S282 PolarHBondContact OD1-OG 3.29Å
281V98.2Very high97.9Very high0 Ų035.4 Ų35.40%020%0.204CC..  trans-85.4-5179.7-57.50000112.9F170 V171 P174 F183 A207 I279 G283 L284F170-V281 HydrophobicContact CB-CG1 4.27Å; F170-V281 HydrophobicContact CD1-CG1 3.7Å; F170-V281 HydrophobicContact CG-CG1 4.46Å; V171-V281 WeakPolarHBondContact O-CG2 3.45Å; V171-V281 PolarHBondContact O-N 2.95Å; P174-V281 HydrophobicContact CB-CG2 4.36Å; F183-V281 HydrophobicContact CD1-CB 4.43Å; F183-V281 HydrophobicContact CD1-CG1 3.91Å; F183-V281 HydrophobicContact CD2-CG1 4.17Å; F183-V281 HydrophobicContact CE1-CB 3.96Å; F183-V281 HydrophobicContact CE1-CG1 3.87Å; F183-V281 HydrophobicContact CE1-CG2 4.36Å; F183-V281 HydrophobicContact CE2-CG1 4.13Å; F183-V281 HydrophobicContact CG-CG1 4.07Å; F183-V281 HydrophobicContact CZ-CB 4.1Å; F183-V281 HydrophobicContact CZ-CG1 3.98Å; F183-V281 HydrophobicContact CZ-CG2 4.02Å; A207-V281 HydrophobicContact CB-CG1 4.49Å; A207-V281 HydrophobicContact CB-CG2 3.71Å; I279-V281 HydrophobicContact CG2-CG1 4.43Å; V281-G283 VanDerWaalsContact C-N 3.27Å; V281-G283 PolarHBondContact O-N 2.8Å; V281-L284 HydrophobicContact CG1-CD2 4.47Å; V281-L284 WeakPolarHBondContact O-CB 3.35Å; V281-L284 PolarHBondContact O-N 2.85Å
282S97.5Very high97.9Very high41 Ų4135.7 Ų35.729%0.28720%0.204SC..THydrogen-bonded Turntrans-66.2-30.4-175.8-46.30000113.2G172 K173 Q175 D280G172-S282 VanDerWaalsContact CA-OG 3.28Å; G172-S282 WeakPolarHBondContact CA-OG 3.29Å; K173-S282 PolarHBondContact N-OG 2.69Å; K173-S282 WeakPolarHBondContact O-CA 3.49Å; Q175-S282 VanDerWaalsContact CG-O 3.31Å; Q175-S282 WeakPolarHBondContact CG-O 3.4Å; Q175-S282 PolarHBondContact NE2-O 2.86Å; D280-S282 VanDerWaalsContact C-N 3.31Å; D280-S282 WeakPolarHBondContact OD1-CB 3.3Å; D280-S282 PolarHBondContact OD1-N 2.97Å; D280-S282 PolarHBondContact OD1-OG 3.29Å
283G95.7Very high97.9Very high62 Ų6230.7 Ų30.764%0.63918%0.181SC*.THydrogen-bonded Turntrans-98.8-5.1176.800000114.2V281 A285V281-G283 VanDerWaalsContact C-N 3.27Å; V281-G283 PolarHBondContact O-N 2.8Å; G283-A285 PolarHBondContact O-N 3.45Å
284L97.5Very high97.9Very high14 Ų1428.8 Ų28.87%0.07317%0.174CC..PPolyproline II helixtrans-66.4133.7-172.8-17859.2000110.4V178 D182 F183 A186 V281 M287 E299V178-L284 HydrophobicContact CG1-CB 4.39Å; V178-L284 HydrophobicContact CG1-CD2 3.8Å; V178-L284 HydrophobicContact CG1-CG 3.96Å; V178-L284 VanDerWaalsContact CG2-O 3.27Å; V178-L284 WeakPolarHBondContact CG2-O 3.35Å; D182-L284 HydrophobicContact CB-CD2 4.42Å; F183-L284 HydrophobicContact CD1-CD2 3.9Å; F183-L284 HydrophobicContact CE1-CD2 4.48Å; A186-L284 HydrophobicContact CB-CD1 3.67Å; A186-L284 HydrophobicContact CB-CD2 3.99Å; V281-L284 HydrophobicContact CG1-CD2 4.47Å; V281-L284 WeakPolarHBondContact O-CB 3.35Å; V281-L284 PolarHBondContact O-N 2.85Å; L284-M287 HydrophobicContact CD1-CG 4.31Å; L284-M287 HydrophobicContact CD1-SD 4.05Å; L284-E299 HydrophobicContact CD1-CG 4.11Å
285A97.5Very high97.9Very high3 Ų327.3 Ų27.33%0.02516%0.164CC..PPolyproline II helixtrans-94.8164.4165.600000111.4G283 M287 E299G283-A285 PolarHBondContact O-N 3.45Å; A285-M287 PolarHBondContact O-N 3.35Å; A285-E299 HydrophobicContact CB-CB 4.01Å; A285-E299 HydrophobicContact CB-CG 4.21Å; A285-E299 WeakPolarHBondContact CB-OE2 3.3Å; A285-E299 PolarHBondContact N-OE2 2.67Å
286P98.3Very high97.9Very high0 Ų024.3 Ų24.30%015%0.151CC..PPolyproline II helixtrans-52.5140.8171.7-24.733.7000111.4V178 F300 M442 V455 R456V178-P286 HydrophobicContact CG2-CG 4.38Å; P286-F300 HydrophobicContact CB-CB 4.38Å; P286-F300 VanDerWaalsContact O-CB 3.32Å; P286-F300 WeakPolarHBondContact O-CB 3.38Å; P286-F300 PolarHBondContact O-N 3.03Å; P286-M442 HydrophobicContact CB-CE 3.72Å; P286-V455 HydrophobicContact CB-CG2 3.89Å; P286-V455 HydrophobicContact CG-CG2 3.37Å; P286-R456 HydrophobicContact CG-CG 4.11Å
287M98.4Very high97.8Very high6 Ų621.2 Ų21.23%0.0314%0.135CC..EExtended strand (participates in β ladder)trans-102.7143.5-174.4-67.2-68-6500111.6D182 L185 A186 A189 L284 A285 E299D182-M287 HydrophobicContact CB-CB 4.3Å; D182-M287 HydrophobicContact CB-CG 4.07Å; D182-M287 WeakPolarHBondContact O-CG 3.41Å; D182-M287 PolarHBondContact OD1-N 2.9Å; L185-M287 HydrophobicContact CB-CB 3.78Å; L185-M287 HydrophobicContact CB-CG 4.11Å; L185-M287 HydrophobicContact CD1-CB 3.96Å; A186-M287 HydrophobicContact CB-CE 4.41Å; A186-M287 HydrophobicContact CB-CG 4.26Å; A186-M287 HydrophobicContact CB-SD 4.2Å; A189-M287 HydrophobicContact CB-CE 3.84Å; L284-M287 HydrophobicContact CD1-CG 4.31Å; L284-M287 HydrophobicContact CD1-SD 4.05Å; A285-M287 PolarHBondContact O-N 3.35Å; M287-E299 HydrophobicContact SD-CB 4.32Å; M287-E299 HydrophobicContact SD-CG 3.63Å
288V98.6Very high97.8Very high0 Ų021.8 Ų21.80%014%0.139CC..EExtended strand (participates in β ladder)trans-136.9136.9170.9-177.30000108.9V298 A327 H436 L437 C438 M442 F452V288-V298 PolarHBondContact N-O 3.24Å; V288-V298 PolarHBondContact O-N 2.71Å; V288-A327 HydrophobicContact CB-CB 4.31Å; V288-A327 HydrophobicContact CG1-CB 4.38Å; V288-A327 HydrophobicContact CG2-CB 4.38Å; V288-H436 HydrophobicContact CG1-CB 4.12Å; V288-L437 WeakPolarHBondContact CA-O 3.26Å; V288-C438 HydrophobicContact CG2-CB 4.37Å; V288-M442 HydrophobicContact CG2-CE 4.28Å; V288-M442 HydrophobicContact CG2-CG 4.13Å; V288-F452 HydrophobicContact CG1-CD1 4.24Å; V288-F452 HydrophobicContact CG1-CD2 4.32Å; V288-F452 HydrophobicContact CG1-CE1 3.89Å; V288-F452 HydrophobicContact CG1-CE2 3.96Å; V288-F452 HydrophobicContact CG1-CG 4.45Å; V288-F452 HydrophobicContact CG1-CZ 3.74Å; V288-F452 HydrophobicContact CG2-CD1 3.97Å; V288-F452 HydrophobicContact CG2-CE1 4.18Å; V288-F452 HydrophobicContact CG2-CG 4.43Å
289T98.8Very high97.8Very high0 Ų021.6 Ų21.60%013%0.133CC..EExtended strand (participates in β ladder)trans-80.6138.3169.565.70000111.4L185 M296 N424 H436 L437L185-T289 HydrophobicContact CD2-CG2 4.13Å; T289-M296 CarbonylContact C-O 3.57Å; T289-M296 WeakPolarHBondContact CA-O 3.17Å; T289-M296 WeakPolarHBondContact CB-O 3.49Å; T289-N424 PolarHBondContact OG1-ND2 2.88Å; T289-N424 VanDerWaalsContact OG1-ND2 3.1Å; T289-H436 PolarHBondContact O-ND1 2.94Å; T289-H436 WeakPolarHBondContact OG1-CA 3.13Å; T289-L437 HydrophobicContact CG2-CB 3.84Å; T289-L437 HydrophobicContact CG2-CD1 4.23Å; T289-L437 HydrophobicContact CG2-CG 4.16Å; T289-L437 PolarHBondContact N-O 3.07Å; T289-L437 VanDerWaalsContact N-O 3.15Å; T289-L437 PolarHBondContact OG1-N 3.14Å
290W98.2Very high97.8Very high7 Ų721.7 Ų21.73%0.02713%0.133CC..  trans-100.4-31.3176.962-92.8000112.1M296 F304 P305 D312 A315 Y316 M319 I321W290-M296 VanDerWaalsContact CD1-C 3.48Å; W290-M296 HydrophobicContact CD2-CB 4.13Å; W290-M296 HydrophobicContact CH2-CB 4.37Å; W290-M296 HydrophobicContact CH2-CG 3.99Å; W290-M296 HydrophobicContact CH2-SD 4.23Å; W290-M296 HydrophobicContact CZ2-CB 3.81Å; W290-M296 HydrophobicContact CZ2-CG 3.69Å; W290-M296 PolarHBondContact N-O 3.4Å; W290-M296 PolarHBondContact NE1-O 3.33Å; W290-F304 HydrophobicContact CB-CD1 3.44Å; W290-F304 VanDerWaalsContact CB-CD1 3.44Å; W290-F304 HydrophobicContact CB-CD2 4.26Å; W290-F304 HydrophobicContact CB-CE1 3.47Å; W290-F304 VanDerWaalsContact CB-CE1 3.47Å; W290-F304 HydrophobicContact CB-CE2 4.29Å; W290-F304 HydrophobicContact CB-CG 3.87Å; W290-F304 HydrophobicContact CB-CZ 3.91Å; W290-F304 HydrophobicContact CG-CB 4.47Å; W290-F304 AromaticContact CG-CD1 3.87Å; W290-F304 HydrophobicContact CG-CD1 3.87Å; W290-F304 HydrophobicContact CG-CE1 4.35Å; W290-F304 HydrophobicContact CG-CG 4.2Å; W290-P305 HydrophobicContact CH2-CG 4.3Å; W290-P305 HydrophobicContact CZ2-CG 3.5Å; W290-P305 VanDerWaalsContact CZ2-CG 3.5Å; W290-D312 HydrophobicContact CH2-CB 4.48Å; W290-A315 HydrophobicContact CZ3-CB 4.14Å; W290-Y316 HydrophobicContact CE3-CD1 4.25Å; W290-Y316 AromaticContact CE3-CE1 3.69Å; W290-Y316 HydrophobicContact CE3-CE1 3.69Å; W290-Y316 HydrophobicContact CE3-CE2 4.33Å; W290-Y316 AromaticContact CE3-CZ 3.73Å; W290-Y316 HydrophobicContact CH2-CD2 4.38Å; W290-Y316 AromaticContact CH2-CE2 3.79Å; W290-Y316 HydrophobicContact CH2-CE2 3.79Å; W290-Y316 AromaticContact CH2-CZ 3.9Å; W290-Y316 HydrophobicContact CZ3-CD1 4.05Å; W290-Y316 AromaticContact CZ3-CD2 3.89Å; W290-Y316 HydrophobicContact CZ3-CD2 3.89Å; W290-Y316 AromaticContact CZ3-CE1 3.68Å; W290-Y316 HydrophobicContact CZ3-CE1 3.68Å; W290-Y316 AromaticContact CZ3-CE2 3.53Å; W290-Y316 HydrophobicContact CZ3-CE2 3.53Å; W290-Y316 HydrophobicContact CZ3-CG 4.13Å; W290-Y316 AromaticContact CZ3-CZ 3.39Å; W290-M319 WeakPolarHBondContact O-CG 3.24Å; W290-I321 HydrophobicContact CB-CD1 4.03Å; W290-I321 HydrophobicContact CE3-CD1 4.37Å; W290-I321 WeakPolarHBondContact O-CD1 3.47Å
291G97.7Very high97.8Very high0 Ų018.4 Ų18.40%012%0.122CC..SBendtrans-102.3-150.3-174.500000114.7N424G291-N424 PolarHBondContact O-ND2 3.18Å
292T97.6Very high97.8Very high18 Ų1824 Ų2411%0.1115%0.146CC..SBendtrans-107.59.5-171.456.70000114M296 A315 Y318 M319 N424 F425 E426T292-M296 PolarHBondContact N-SD 3.12Å; T292-M296 VanDerWaalsContact N-SD 3.41Å; T292-A315 HydrophobicContact CG2-CB 4.3Å; T292-Y318 HydrophobicContact CG2-CD1 3.53Å; T292-Y318 HydrophobicContact CG2-CE1 4.22Å; T292-Y318 HydrophobicContact CG2-CG 4.02Å; T292-M319 HydrophobicContact CG2-CG 3.98Å; T292-M319 HydrophobicContact CG2-SD 4.12Å; T292-N424 CarbonylContact C-O 3.43Å; T292-N424 WeakPolarHBondContact CA-O 3.3Å; T292-N424 CarbonylContact O-C 3.46Å; T292-N424 VanDerWaalsContact O-O 3.11Å; T292-F425 WeakPolarHBondContact O-CA 3.46Å; T292-F425 WeakPolarHBondContact O-CD1 3.45Å; T292-F425 PolarHBondContact O-N 2.85Å; T292-E426 HydrophobicContact CG2-CG 3.8Å
293N96.9Very high97.8Very high24 Ų2425.4 Ų25.413%0.12816%0.155CC..SBendtrans-144.4172.1170.267.725.9000110.1E295 M296 N424 F425N293-E295 VanDerWaalsContact CG-CG 3.43Å; N293-E295 WeakPolarHBondContact ND2-CG 3.42Å; N293-E295 PolarHBondContact ND2-OE1 3.33Å; N293-E295 WeakPolarHBondContact OD1-CG 3.36Å; N293-E295 PolarHBondContact OD1-N 3.48Å; N293-M296 PolarHBondContact O-N 3.49Å; N293-M296 WeakPolarHBondContact OD1-CG 3.3Å; N293-M296 PolarHBondContact OD1-N 3.06Å; N293-N424 WeakPolarHBondContact CA-OD1 3.34Å; N293-N424 PolarHBondContact N-ND2 3.44Å; N293-N424 PolarHBondContact O-ND2 2.93Å; N293-N424 VanDerWaalsContact O-ND2 3.1Å; N293-N424 PolarHBondContact O-OD1 2.74Å; N293-F425 HydrophobicContact CB-CD1 4.22Å; N293-F425 HydrophobicContact CB-CE1 3.88Å
294P97.3Very high97.9Very high1 Ų122.7 Ų22.71%0.00613%0.125CC..THydrogen-bonded Turntrans-74-18.7-177.7-23.637.2000115.8I188 E225 M296 L437I188-P294 HydrophobicContact CD1-CB 4.33Å; I188-P294 HydrophobicContact CG2-CB 3.99Å; E225-P294 HydrophobicContact CB-CB 4.34Å; E225-P294 HydrophobicContact CB-CG 3.99Å; E225-P294 HydrophobicContact CG-CG 3.78Å; P294-M296 VanDerWaalsContact C-N 3.28Å; P294-L437 HydrophobicContact CB-CD1 4.3Å; P294-L437 HydrophobicContact CG-CD1 4Å
295E97.6Very high97.9Very high66 Ų6623.8 Ų23.831%0.30813%0.133SC..THydrogen-bonded Turntrans-73.5-22.9173.757.8177.5-164.600112.3I188 A189 G192 V193 N293 G297I188-E295 HydrophobicContact CG2-CB 4.19Å; A189-E295 WeakPolarHBondContact CA-O 3.43Å; G192-E295 VanDerWaalsContact CA-OE2 3.31Å; G192-E295 WeakPolarHBondContact CA-OE2 3.38Å; V193-E295 HydrophobicContact CG1-CB 3.93Å; V193-E295 HydrophobicContact CG1-CG 3.79Å; V193-E295 PolarHBondContact N-OE2 3.05Å; N293-E295 VanDerWaalsContact CG-CG 3.43Å; N293-E295 WeakPolarHBondContact ND2-CG 3.42Å; N293-E295 PolarHBondContact ND2-OE1 3.33Å; N293-E295 WeakPolarHBondContact OD1-CG 3.36Å; N293-E295 PolarHBondContact OD1-N 3.48Å; E295-G297 PolarHBondContact O-N 2.83Å
296M98.1Very high98Very high9 Ų930.4 Ų30.44%0.04416%0.164CC..SBendtrans-77.154.6171.8-66168.1178.500110.5T289 W290 T292 N293 P294 N311 A315T289-M296 CarbonylContact C-O 3.57Å; T289-M296 WeakPolarHBondContact CA-O 3.17Å; T289-M296 WeakPolarHBondContact CB-O 3.49Å; W290-M296 VanDerWaalsContact CD1-C 3.48Å; W290-M296 HydrophobicContact CD2-CB 4.13Å; W290-M296 HydrophobicContact CH2-CB 4.37Å; W290-M296 HydrophobicContact CH2-CG 3.99Å; W290-M296 HydrophobicContact CH2-SD 4.23Å; W290-M296 HydrophobicContact CZ2-CB 3.81Å; W290-M296 HydrophobicContact CZ2-CG 3.69Å; W290-M296 PolarHBondContact N-O 3.4Å; W290-M296 PolarHBondContact NE1-O 3.33Å; T292-M296 PolarHBondContact N-SD 3.12Å; T292-M296 VanDerWaalsContact N-SD 3.41Å; N293-M296 PolarHBondContact O-N 3.49Å; N293-M296 WeakPolarHBondContact OD1-CG 3.3Å; N293-M296 PolarHBondContact OD1-N 3.06Å; P294-M296 VanDerWaalsContact C-N 3.28Å; M296-N311 HydrophobicContact CE-CB 4.42Å; M296-A315 HydrophobicContact CE-CB 3.83Å; M296-A315 HydrophobicContact SD-CB 3.55Å; M296-A315 VanDerWaalsContact SD-CB 3.55Å
297G98.1Very high98Very high12 Ų1234 Ų3412%0.12418%0.182CC..EExtended strand (participates in β ladder)trans-105.8146.6178.400000112.7E295E295-G297 PolarHBondContact O-N 2.83Å
298V98.1Very high97.9Very high18 Ų1841.9 Ų41.911%0.10922%0.216CC..EExtended strand (participates in β ladder)trans-136.2151.7170.3-69.30000111.2V288 F304V288-V298 PolarHBondContact N-O 3.24Å; V288-V298 PolarHBondContact O-N 2.71Å; V298-F304 HydrophobicContact CG2-CD1 3.81Å; V298-F304 HydrophobicContact CG2-CE1 3.79Å
299E98.3Very high97.8Very high66 Ų6645.5 Ų45.531%0.30824%0.235SC..EExtended strand (participates in β ladder)trans-65137.9165.1-76.2-175.3-100.100110.7L284 A285 M287 G301 K302L284-E299 HydrophobicContact CD1-CG 4.11Å; A285-E299 HydrophobicContact CB-CB 4.01Å; A285-E299 HydrophobicContact CB-CG 4.21Å; A285-E299 WeakPolarHBondContact CB-OE2 3.3Å; A285-E299 PolarHBondContact N-OE2 2.67Å; M287-E299 HydrophobicContact SD-CB 4.32Å; M287-E299 HydrophobicContact SD-CG 3.63Å; E299-G301 PolarHBondContact O-N 3.26Å; E299-K302 HydrophobicContact CB-CG 3.88Å; E299-K302 VanDerWaalsContact O-CB 3.31Å; E299-K302 WeakPolarHBondContact O-CB 3.48Å; E299-K302 WeakPolarHBondContact O-CG 3.26Å; E299-K302 PolarHBondContact O-N 3.26Å; E299-K302 VanDerWaalsContact O-N 3.08Å
300F98.1Very high97.7Very high11 Ų1152.3 Ų52.35%0.04827%0.269CS..THydrogen-bonded Turntrans-55.6133.1178.8-176.1-83.3000111.4P286 K302 A327 E328 M442 F452 I453 D454P286-F300 HydrophobicContact CB-CB 4.38Å; P286-F300 VanDerWaalsContact O-CB 3.32Å; P286-F300 WeakPolarHBondContact O-CB 3.38Å; P286-F300 PolarHBondContact O-N 3.03Å; F300-K302 VanDerWaalsContact C-N 3.34Å; F300-A327 HydrophobicContact CD2-CB 4.18Å; F300-A327 HydrophobicContact CE2-CB 4.29Å; F300-E328 HydrophobicContact CE2-CB 4.4Å; F300-E328 HydrophobicContact CZ-CB 4.04Å; F300-E328 WeakPolarHBondContact CZ-OE2 3.11Å; F300-M442 HydrophobicContact CB-CE 4.32Å; F300-M442 HydrophobicContact CD2-CE 3.7Å; F300-M442 HydrophobicContact CE2-CE 4.43Å; F300-M442 HydrophobicContact CG-CE 4.14Å; F300-F452 HydrophobicContact CD2-CB 4.43Å; F300-F452 HydrophobicContact CE2-CB 3.88Å; F300-I453 VanDerWaalsContact CE2-C 3.43Å; F300-D454 HydrophobicContact CD1-CB 3.88Å; F300-D454 HydrophobicContact CE1-CB 3.48Å; F300-D454 VanDerWaalsContact CE1-CB 3.48Å; F300-D454 HydrophobicContact CZ-CB 4.2Å
301G96.7Very high97.6Very high28 Ų2856.3 Ų56.329%0.28929%0.291SS..THydrogen-bonded Turntrans88.3-9.5-17800000114.8E299E299-G301 PolarHBondContact O-N 3.26Å
302K97.9Very high97.6Very high117 Ų11757 Ų5751%0.50930%0.295SS..SBendtrans-80.7145170.3-60.6-65.9-175.6174.10110.8E299 F300E299-K302 HydrophobicContact CB-CG 3.88Å; E299-K302 VanDerWaalsContact O-CB 3.31Å; E299-K302 WeakPolarHBondContact O-CB 3.48Å; E299-K302 WeakPolarHBondContact O-CG 3.26Å; E299-K302 PolarHBondContact O-N 3.26Å; E299-K302 VanDerWaalsContact O-N 3.08Å; F300-K302 VanDerWaalsContact C-N 3.34Å
303P98.3Very high97.6Very high72 Ų7261.6 Ų61.647%0.46832%0.315SS..BIsolated β-bridgetrans-69.4149.7171.330.4-34.1000111.1D325P303-D325 CarbonylContact C-O 3.3Å; P303-D325 WeakPolarHBondContact CA-O 3.45Å
304F98.5Very high97.6Very high4 Ų467.7 Ų67.72%0.01834%0.336CS..PPolyproline II helixtrans-65.4142.2171.6-54.3-34.3000110.5W290 V298 Y316 I321 G324 D325 A327 I330W290-F304 HydrophobicContact CB-CD1 3.44Å; W290-F304 VanDerWaalsContact CB-CD1 3.44Å; W290-F304 HydrophobicContact CB-CD2 4.26Å; W290-F304 HydrophobicContact CB-CE1 3.47Å; W290-F304 VanDerWaalsContact CB-CE1 3.47Å; W290-F304 HydrophobicContact CB-CE2 4.29Å; W290-F304 HydrophobicContact CB-CG 3.87Å; W290-F304 HydrophobicContact CB-CZ 3.91Å; W290-F304 HydrophobicContact CG-CB 4.47Å; W290-F304 AromaticContact CG-CD1 3.87Å; W290-F304 HydrophobicContact CG-CD1 3.87Å; W290-F304 HydrophobicContact CG-CE1 4.35Å; W290-F304 HydrophobicContact CG-CG 4.2Å; V298-F304 HydrophobicContact CG2-CD1 3.81Å; V298-F304 HydrophobicContact CG2-CE1 3.79Å; F304-Y316 HydrophobicContact CB-CE1 4.19Å; F304-Y316 VanDerWaalsContact CB-OH 3.28Å; F304-Y316 WeakPolarHBondContact CB-OH 3.03Å; F304-I321 HydrophobicContact CD2-CD1 3.87Å; F304-I321 HydrophobicContact CD2-CG1 4.49Å; F304-I321 HydrophobicContact CE2-CB 4.4Å; F304-I321 HydrophobicContact CE2-CD1 3.72Å; F304-I321 HydrophobicContact CZ-CD1 4.44Å; F304-G324 PolarHBondContact O-N 2.97Å; F304-D325 HydrophobicContact CD2-CB 3.67Å; F304-D325 VanDerWaalsContact CD2-O 3.28Å; F304-D325 WeakPolarHBondContact CD2-O 3.31Å; F304-D325 HydrophobicContact CE2-CB 3.83Å; F304-D325 VanDerWaalsContact CG-O 3.23Å; F304-D325 WeakPolarHBondContact CG-O 3.4Å; F304-D325 PolarHBondContact N-O 3.42Å; F304-A327 VanDerWaalsContact CZ-N 3.29Å; F304-I330 HydrophobicContact CE2-CD1 4.14Å; F304-I330 HydrophobicContact CE2-CG1 4.5Å; F304-I330 HydrophobicContact CZ-CD1 3.73Å; F304-I330 HydrophobicContact CZ-CG1 4.41Å
305P97.8Very high97.7Very high38 Ų3867.6 Ų67.625%0.24734%0.336CS..PPolyproline II helixtrans-68.8153.9-168.828.6-36.1000113.2W290 Y316W290-P305 HydrophobicContact CH2-CG 4.3Å; W290-P305 HydrophobicContact CZ2-CG 3.5Å; W290-P305 VanDerWaalsContact CZ2-CG 3.5Å; P305-Y316 WeakPolarHBondContact CD-OH 3.5Å; P305-Y316 PolarHBondContact O-OH 3.45Å
306E98.1Very high97.7Very high142 Ų14265 Ų6566%0.66432%0.323SS*.PPolyproline II helixtrans-58.1149.3167.2-65.2-61.3148.600111.5K308E306-K308 PolarHBondContact O-N 3.27Å
307I98Very high97.7Very high74 Ų7472.2 Ų72.238%0.37936%0.356SS..PPolyproline II helixtrans-62.4123.7176.7-69.4162.8000109.7D312 E313 Y316 P323I307-D312 HydrophobicContact CB-CB 4.49Å; I307-D312 HydrophobicContact CG1-CB 4.49Å; I307-D312 HydrophobicContact CG2-CB 4.25Å; I307-E313 HydrophobicContact CD1-CG 4.24Å; I307-E313 HydrophobicContact CG2-CG 3.43Å; I307-E313 VanDerWaalsContact CG2-CG 3.43Å; I307-Y316 HydrophobicContact CD1-CD2 4.29Å; I307-Y316 HydrophobicContact CG1-CD2 3.67Å; I307-Y316 HydrophobicContact CG1-CE2 3.89Å; I307-P323 HydrophobicContact CD1-CG 4.03Å; I307-P323 HydrophobicContact CG1-CG 3.83Å
308K96.6Very high97.7Very high173 Ų17373.6 Ų73.675%0.75236%0.358SS*.  trans-104.9-31.1176.8-60.5171.9-170.3165.50113E306 D312E306-K308 PolarHBondContact O-N 3.27Å; K308-D312 WeakPolarHBondContact CB-OD2 3.43Å; K308-D312 PolarHBondContact N-OD2 3.45Å
309D96.5Very high97.8Very high75 Ų7572.8 Ų72.840%0.40135%0.353SS..SBendtrans-152.9-177.3-177.56729.1000112.6N311 D312 E313D309-N311 VanDerWaalsContact C-N 3.26Å; D309-N311 PolarHBondContact O-N 2.96Å; D309-N311 WeakPolarHBondContact OD1-CA 3.31Å; D309-N311 VanDerWaalsContact OD1-CB 3.27Å; D309-N311 WeakPolarHBondContact OD1-CB 3.45Å; D309-N311 PolarHBondContact OD1-N 3.19Å; D309-D312 PolarHBondContact O-N 3.5Å; D309-D312 PolarHBondContact OD1-N 3.07Å; D309-E313 PolarHBondContact O-N 3.25Å
310M96.8Very high97.7Very high143 Ų14374.7 Ų74.770%0.70437%0.365SS*.Hα-helixtrans-67.2-22.1179.763.8175.752.900114.4R314M310-R314 WeakPolarHBondContact O-CB 3.17Å; M310-R314 PolarHBondContact O-N 2.67Å
311N95.9Very high97.7Very high92 Ų9275.1 Ų75.149%0.49237%0.368SS..Hα-helixtrans-72.7-41.2176.5-63.8-40000109.6M296 D309 R314 A315M296-N311 HydrophobicContact CE-CB 4.42Å; D309-N311 VanDerWaalsContact C-N 3.26Å; D309-N311 PolarHBondContact O-N 2.96Å; D309-N311 WeakPolarHBondContact OD1-CA 3.31Å; D309-N311 VanDerWaalsContact OD1-CB 3.27Å; D309-N311 WeakPolarHBondContact OD1-CB 3.45Å; D309-N311 PolarHBondContact OD1-N 3.19Å; N311-R314 PolarHBondContact O-N 2.82Å; N311-A315 WeakPolarHBondContact O-CB 3.28Å; N311-A315 PolarHBondContact O-N 3.15Å
312D97.6Very high97.8Very high15 Ų1579.9 Ų79.98%0.0838%0.381CS..Hα-helixtrans-60.2-48.6171.7-71-19.5000110.8W290 I307 K308 D309 R314 A315 Y316W290-D312 HydrophobicContact CH2-CB 4.48Å; I307-D312 HydrophobicContact CB-CB 4.49Å; I307-D312 HydrophobicContact CG1-CB 4.49Å; I307-D312 HydrophobicContact CG2-CB 4.25Å; K308-D312 WeakPolarHBondContact CB-OD2 3.43Å; K308-D312 PolarHBondContact N-OD2 3.45Å; D309-D312 PolarHBondContact O-N 3.5Å; D309-D312 PolarHBondContact OD1-N 3.07Å; D312-R314 VanDerWaalsContact C-N 3.3Å; D312-R314 PolarHBondContact O-N 3.38Å; D312-A315 PolarHBondContact O-N 2.81Å; D312-Y316 HydrophobicContact CB-CD2 4.4Å; D312-Y316 HydrophobicContact CB-CE2 4.46Å; D312-Y316 WeakPolarHBondContact O-CB 3.36Å; D312-Y316 WeakPolarHBondContact O-CD2 3.19Å; D312-Y316 PolarHBondContact O-N 2.79Å
313E97.9Very high97.8Very high114 Ų11475.9 Ų75.953%0.53337%0.367SS..Hα-helixtrans-55-46.2177.6-69.5-179.9-179.900112I307 D309 H317I307-E313 HydrophobicContact CD1-CG 4.24Å; I307-E313 HydrophobicContact CG2-CG 3.43Å; I307-E313 VanDerWaalsContact CG2-CG 3.43Å; D309-E313 PolarHBondContact O-N 3.25Å; E313-H317 WeakPolarHBondContact O-CB 3.26Å; E313-H317 PolarHBondContact O-N 3.25Å
314R98.1Very high97.8Very high151 Ų15174.4 Ų74.457%0.5737%0.365SS*.Hα-helixtrans-64.7-44.8178179.6179.7171.8175.22111.7M310 N311 D312 H317 Y318 E426M310-R314 WeakPolarHBondContact O-CB 3.17Å; M310-R314 PolarHBondContact O-N 2.67Å; N311-R314 PolarHBondContact O-N 2.82Å; D312-R314 VanDerWaalsContact C-N 3.3Å; D312-R314 PolarHBondContact O-N 3.38Å; R314-H317 PolarHBondContact O-N 3.15Å; R314-Y318 WeakPolarHBondContact O-CB 3.44Å; R314-Y318 PolarHBondContact O-N 2.73Å; R314-E426 IonicContact CZ-OE1 3.45Å; R314-E426 IonicContact CZ-OE2 2.72Å; R314-E426 IonicContact NE-OE1 2.71Å; R314-E426 PolarHBondContact NE-OE1 3.3Å; R314-E426 IonicContact NE-OE2 2.8Å; R314-E426 PolarHBondContact NE-OE2 3.02Å; R314-E426 IonicContact NH2-OE1 2.82Å; R314-E426 PolarHBondContact NH2-OE1 3.07Å; R314-E426 IonicContact NH2-OE2 3.8Å; R314-E426 PolarHBondContact NH2-OE2 3.08Å
315A98.3Very high97.8Very high0 Ų075.5 Ų75.50%037%0.371CS..Hα-helixtrans-62.4-45.8179.300000111.2W290 T292 M296 N311 D312 H317 Y318 M319W290-A315 HydrophobicContact CZ3-CB 4.14Å; T292-A315 HydrophobicContact CG2-CB 4.3Å; M296-A315 HydrophobicContact CE-CB 3.83Å; M296-A315 HydrophobicContact SD-CB 3.55Å; M296-A315 VanDerWaalsContact SD-CB 3.55Å; N311-A315 WeakPolarHBondContact O-CB 3.28Å; N311-A315 PolarHBondContact O-N 3.15Å; D312-A315 PolarHBondContact O-N 2.81Å; A315-H317 PolarHBondContact O-N 3.43Å; A315-Y318 PolarHBondContact O-N 2.95Å; A315-M319 VanDerWaalsContact O-CB 3.24Å; A315-M319 WeakPolarHBondContact O-CB 3.48Å; A315-M319 VanDerWaalsContact O-CG 3.23Å; A315-M319 WeakPolarHBondContact O-CG 3.35Å; A315-M319 PolarHBondContact O-N 3.23Å
316Y98.5Very high97.8Very high10 Ų1077 Ų774%0.03937%0.373CS..Hα-helixtrans-59.4-46.2175.2-82.7-59.9000112.4W290 F304 P305 I307 D312 D320 I321 P323W290-Y316 HydrophobicContact CE3-CD1 4.25Å; W290-Y316 AromaticContact CE3-CE1 3.69Å; W290-Y316 HydrophobicContact CE3-CE1 3.69Å; W290-Y316 HydrophobicContact CE3-CE2 4.33Å; W290-Y316 AromaticContact CE3-CZ 3.73Å; W290-Y316 HydrophobicContact CH2-CD2 4.38Å; W290-Y316 AromaticContact CH2-CE2 3.79Å; W290-Y316 HydrophobicContact CH2-CE2 3.79Å; W290-Y316 AromaticContact CH2-CZ 3.9Å; W290-Y316 HydrophobicContact CZ3-CD1 4.05Å; W290-Y316 AromaticContact CZ3-CD2 3.89Å; W290-Y316 HydrophobicContact CZ3-CD2 3.89Å; W290-Y316 AromaticContact CZ3-CE1 3.68Å; W290-Y316 HydrophobicContact CZ3-CE1 3.68Å; W290-Y316 AromaticContact CZ3-CE2 3.53Å; W290-Y316 HydrophobicContact CZ3-CE2 3.53Å; W290-Y316 HydrophobicContact CZ3-CG 4.13Å; W290-Y316 AromaticContact CZ3-CZ 3.39Å; F304-Y316 HydrophobicContact CB-CE1 4.19Å; F304-Y316 VanDerWaalsContact CB-OH 3.28Å; F304-Y316 WeakPolarHBondContact CB-OH 3.03Å; P305-Y316 WeakPolarHBondContact CD-OH 3.5Å; P305-Y316 PolarHBondContact O-OH 3.45Å; I307-Y316 HydrophobicContact CD1-CD2 4.29Å; I307-Y316 HydrophobicContact CG1-CD2 3.67Å; I307-Y316 HydrophobicContact CG1-CE2 3.89Å; D312-Y316 HydrophobicContact CB-CD2 4.4Å; D312-Y316 HydrophobicContact CB-CE2 4.46Å; D312-Y316 WeakPolarHBondContact O-CB 3.36Å; D312-Y316 WeakPolarHBondContact O-CD2 3.19Å; D312-Y316 PolarHBondContact O-N 2.79Å; Y316-D320 WeakPolarHBondContact O-CA 3.46Å; Y316-D320 PolarHBondContact O-N 3.26Å; Y316-I321 HydrophobicContact CD1-CD1 4.5Å; Y316-I321 HydrophobicContact CD1-CG1 3.81Å; Y316-I321 WeakPolarHBondContact CD1-O 3.46Å; Y316-I321 HydrophobicContact CE1-CD1 4.44Å; Y316-I321 HydrophobicContact CE1-CG1 4.12Å; Y316-I321 PolarHBondContact O-N 3.37Å; Y316-P323 HydrophobicContact CD2-CG 4.2Å; Y316-P323 HydrophobicContact CE1-CG 4.35Å; Y316-P323 HydrophobicContact CE2-CG 3.77Å
317H98.2Very high97.8Very high162 Ų16270.3 Ų70.375%0.7534%0.343SS*.Hα-helixtrans-62.9-45.2177.3178-82.9000112.3E313 R314 A315 D320E313-H317 WeakPolarHBondContact O-CB 3.26Å; E313-H317 PolarHBondContact O-N 3.25Å; R314-H317 PolarHBondContact O-N 3.15Å; A315-H317 PolarHBondContact O-N 3.43Å; H317-D320 PolarHBondContact O-N 3.41Å
318Y98.4Very high97.8Very high41 Ų4169.9 Ų69.916%0.16134%0.339CS..Hα-helixtrans-65-44.5179.6-179.7-86.1000111.8T292 R314 A315 D320 E426 G427 G432 A433 R434T292-Y318 HydrophobicContact CG2-CD1 3.53Å; T292-Y318 HydrophobicContact CG2-CE1 4.22Å; T292-Y318 HydrophobicContact CG2-CG 4.02Å; R314-Y318 WeakPolarHBondContact O-CB 3.44Å; R314-Y318 PolarHBondContact O-N 2.73Å; A315-Y318 PolarHBondContact O-N 2.95Å; Y318-D320 VanDerWaalsContact C-N 3.3Å; Y318-E426 HydrophobicContact CD1-CG 4.06Å; Y318-E426 HydrophobicContact CD2-CB 4.14Å; Y318-E426 HydrophobicContact CD2-CG 3.62Å; Y318-E426 HydrophobicContact CE1-CB 4.42Å; Y318-E426 HydrophobicContact CE1-CG 4.1Å; Y318-E426 HydrophobicContact CE2-CB 3.65Å; Y318-E426 HydrophobicContact CE2-CG 3.65Å; Y318-E426 HydrophobicContact CG-CG 3.84Å; Y318-G427 PolarHBondContact OH-N 2.76Å; Y318-G432 WeakPolarHBondContact OH-CA 3.3Å; Y318-A433 VanDerWaalsContact CE1-O 3.26Å; Y318-A433 WeakPolarHBondContact CE1-O 3.39Å; Y318-A433 PolarHBondContact OH-N 3.18Å; Y318-A433 PolarHBondContact OH-O 3.39Å; Y318-R434 PolarHBondContact O-NE 2.93Å
319M98.4Very high97.9Very high0 Ų066 Ų660%033%0.327CS..Hα-helixtrans-79.9-9.9-178.5-62.5-61.7-69.800112.9W290 T292 A315 I321 H416 R434 H436W290-M319 WeakPolarHBondContact O-CG 3.24Å; T292-M319 HydrophobicContact CG2-CG 3.98Å; T292-M319 HydrophobicContact CG2-SD 4.12Å; A315-M319 VanDerWaalsContact O-CB 3.24Å; A315-M319 WeakPolarHBondContact O-CB 3.48Å; A315-M319 VanDerWaalsContact O-CG 3.23Å; A315-M319 WeakPolarHBondContact O-CG 3.35Å; A315-M319 PolarHBondContact O-N 3.23Å; M319-I321 VanDerWaalsContact C-N 3.28Å; M319-I321 HydrophobicContact CB-CD1 4.02Å; M319-I321 HydrophobicContact CB-CG1 3.92Å; M319-I321 PolarHBondContact O-N 3.07Å; M319-H416 PolarHBondContact O-CE1 3.25Å; M319-H416 PolarHBondContact O-NE2 3.49Å; M319-R434 HydrophobicContact CE-CB 3.93Å; M319-R434 WeakPolarHBondContact O-CD 3.1Å; M319-R434 HydrophobicContact SD-CB 3.93Å; M319-R434 HydrophobicContact SD-CG 4.35Å; M319-H436 WeakPolarHBondContact CE-CE1 3.11Å; M319-H436 WeakPolarHBondContact CE-NE2 3.21Å
320D98.1Very high97.9Very high106 Ų10662.8 Ų62.857%0.56731%0.309SS*.THydrogen-bonded Turntrans53.145.8177.4-16828.1000113.1Y316 H317 Y318 R434Y316-D320 WeakPolarHBondContact O-CA 3.46Å; Y316-D320 PolarHBondContact O-N 3.26Å; H317-D320 PolarHBondContact O-N 3.41Å; Y318-D320 VanDerWaalsContact C-N 3.3Å; D320-R434 IonicContact OD2-CZ 2.76Å; D320-R434 VanDerWaalsContact OD2-CZ 3.24Å; D320-R434 IonicContact OD2-NH1 3.36Å; D320-R434 PolarHBondContact OD2-NH1 2.77Å; D320-R434 IonicContact OD2-NH2 3.24Å; D320-R434 PolarHBondContact OD2-NH2 3.31Å
321I98Very high98Very high21 Ų2162.1 Ų62.111%0.10831%0.308CS..  trans-129.6169.4173.258.1-179.4000107.6W290 F304 Y316 M319 I330W290-I321 HydrophobicContact CB-CD1 4.03Å; W290-I321 HydrophobicContact CE3-CD1 4.37Å; W290-I321 WeakPolarHBondContact O-CD1 3.47Å; F304-I321 HydrophobicContact CD2-CD1 3.87Å; F304-I321 HydrophobicContact CD2-CG1 4.49Å; F304-I321 HydrophobicContact CE2-CB 4.4Å; F304-I321 HydrophobicContact CE2-CD1 3.72Å; F304-I321 HydrophobicContact CZ-CD1 4.44Å; Y316-I321 HydrophobicContact CD1-CD1 4.5Å; Y316-I321 HydrophobicContact CD1-CG1 3.81Å; Y316-I321 WeakPolarHBondContact CD1-O 3.46Å; Y316-I321 HydrophobicContact CE1-CD1 4.44Å; Y316-I321 HydrophobicContact CE1-CG1 4.12Å; Y316-I321 PolarHBondContact O-N 3.37Å; M319-I321 VanDerWaalsContact C-N 3.28Å; M319-I321 HydrophobicContact CB-CD1 4.02Å; M319-I321 HydrophobicContact CB-CG1 3.92Å; M319-I321 PolarHBondContact O-N 3.07Å; I321-I330 HydrophobicContact CG2-CG1 4.28Å
322K98Very high98.1Very high127 Ų12758.4 Ų58.455%0.55229%0.288SS*.  trans-128.3157.8179.452.7178.8-177.4-52.70112G324 D325K322-G324 PolarHBondContact O-N 3.12Å; K322-D325 WeakPolarHBondContact CE-OD1 3.27Å; K322-D325 VanDerWaalsContact CG-CG 3.4Å; K322-D325 WeakPolarHBondContact CG-OD1 3.43Å; K322-D325 WeakPolarHBondContact CG-OD2 3.25Å; K322-D325 PolarHBondContact N-OD2 3.04Å; K322-D325 VanDerWaalsContact N-OD2 3.14Å; K322-D325 VanDerWaalsContact NZ-CG 3.26Å; K322-D325 IonicContact NZ-OD1 3.45Å; K322-D325 PolarHBondContact NZ-OD1 2.85Å; K322-D325 IonicContact NZ-OD2 3.48Å; K322-D325 PolarHBondContact NZ-OD2 3.21Å; K322-D325 WeakPolarHBondContact O-CB 3.38Å; K322-D325 PolarHBondContact O-N 3.43Å
323P98.5Very high98.1Very high34 Ų3458.7 Ų58.722%0.22130%0.295CS..THydrogen-bonded Turntrans-48.5140.5166.7-2936.1000112I307 Y316 D325I307-P323 HydrophobicContact CD1-CG 4.03Å; I307-P323 HydrophobicContact CG1-CG 3.83Å; Y316-P323 HydrophobicContact CD2-CG 4.2Å; Y316-P323 HydrophobicContact CE1-CG 4.35Å; Y316-P323 HydrophobicContact CE2-CG 3.77Å; P323-D325 VanDerWaalsContact C-N 3.27Å; P323-D325 PolarHBondContact O-N 3.29Å
324G98.3Very high98.2Very high41 Ų4154.2 Ų54.242%0.42327%0.273SS..THydrogen-bonded Turntrans85.5-19.4-178.600000115.6F304 K322F304-G324 PolarHBondContact O-N 2.97Å; K322-G324 PolarHBondContact O-N 3.12Å
325D98.2Very high98.2Very high27 Ų2747 Ų4714%0.14425%0.246CC..  trans-62.3165.1168.2-70.9-11.9000110.3P303 F304 K322 P323P303-D325 CarbonylContact C-O 3.3Å; P303-D325 WeakPolarHBondContact CA-O 3.45Å; F304-D325 HydrophobicContact CD2-CB 3.67Å; F304-D325 VanDerWaalsContact CD2-O 3.28Å; F304-D325 WeakPolarHBondContact CD2-O 3.31Å; F304-D325 HydrophobicContact CE2-CB 3.83Å; F304-D325 VanDerWaalsContact CG-O 3.23Å; F304-D325 WeakPolarHBondContact CG-O 3.4Å; F304-D325 PolarHBondContact N-O 3.42Å; K322-D325 WeakPolarHBondContact CE-OD1 3.27Å; K322-D325 VanDerWaalsContact CG-CG 3.4Å; K322-D325 WeakPolarHBondContact CG-OD1 3.43Å; K322-D325 WeakPolarHBondContact CG-OD2 3.25Å; K322-D325 PolarHBondContact N-OD2 3.04Å; K322-D325 VanDerWaalsContact N-OD2 3.14Å; K322-D325 VanDerWaalsContact NZ-CG 3.26Å; K322-D325 IonicContact NZ-OD1 3.45Å; K322-D325 PolarHBondContact NZ-OD1 2.85Å; K322-D325 IonicContact NZ-OD2 3.48Å; K322-D325 PolarHBondContact NZ-OD2 3.21Å; K322-D325 WeakPolarHBondContact O-CB 3.38Å; K322-D325 PolarHBondContact O-N 3.43Å; P323-D325 VanDerWaalsContact C-N 3.27Å; P323-D325 PolarHBondContact O-N 3.29Å
326K98.4Very high98.2Very high69 Ų6947 Ų4730%0.325%0.246SC..BIsolated β-bridgetrans-126.3165.8177.5-63.2177.3-179.5-179.40111.4E328 D329K326-E328 HydrophobicContact CB-CG 3.9Å; K326-E328 HydrophobicContact CD-CG 4.21Å; K326-E328 WeakPolarHBondContact CD-OE1 3.3Å; K326-E328 IonicContact NZ-OE1 3.33Å; K326-E328 PolarHBondContact NZ-OE1 2.82Å; K326-E328 PolarHBondContact O-N 3.2Å; K326-D329 WeakPolarHBondContact CB-OD2 3.48Å; K326-D329 PolarHBondContact N-OD2 2.76Å; K326-D329 WeakPolarHBondContact O-CB 3.48Å; K326-D329 PolarHBondContact O-N 3.41Å
327A98.3Very high98.2Very high2 Ų246.5 Ų46.52%0.01724%0.244CC..G310 helixtrans-54.2-39.5174.200000112.2V288 F300 F304 D329 I330 F452V288-A327 HydrophobicContact CB-CB 4.31Å; V288-A327 HydrophobicContact CG1-CB 4.38Å; V288-A327 HydrophobicContact CG2-CB 4.38Å; F300-A327 HydrophobicContact CD2-CB 4.18Å; F300-A327 HydrophobicContact CE2-CB 4.29Å; F304-A327 VanDerWaalsContact CZ-N 3.29Å; A327-D329 PolarHBondContact O-N 2.88Å; A327-I330 PolarHBondContact O-N 3.22Å; A327-F452 HydrophobicContact CB-CB 4.04Å; A327-F452 HydrophobicContact CB-CD2 4.24Å; A327-F452 HydrophobicContact CB-CG 4.26Å; A327-F452 VanDerWaalsContact O-CD2 3.3Å; A327-F452 WeakPolarHBondContact O-CD2 3.41Å
328E97.6Very high98.2Very high65 Ų6538.8 Ų38.830%0.30421%0.208SC..G310 helixtrans-68.3-11.4179.262.6-154.3-168.200115F300 K326 K451F300-E328 HydrophobicContact CE2-CB 4.4Å; F300-E328 HydrophobicContact CZ-CB 4.04Å; F300-E328 WeakPolarHBondContact CZ-OE2 3.11Å; K326-E328 HydrophobicContact CB-CG 3.9Å; K326-E328 HydrophobicContact CD-CG 4.21Å; K326-E328 WeakPolarHBondContact CD-OE1 3.3Å; K326-E328 IonicContact NZ-OE1 3.33Å; K326-E328 PolarHBondContact NZ-OE1 2.82Å; K326-E328 PolarHBondContact O-N 3.2Å; E328-K451 WeakPolarHBondContact O-CD 3.43Å
329D97.5Very high98.1Very high92 Ų9236.9 Ų36.949%0.49220%0.201SC..G310 helixtrans-90.1-7.6176.2-57.1-44.5000112.8K326 A327K326-D329 WeakPolarHBondContact CB-OD2 3.48Å; K326-D329 PolarHBondContact N-OD2 2.76Å; K326-D329 WeakPolarHBondContact O-CB 3.48Å; K326-D329 PolarHBondContact O-N 3.41Å; A327-D329 PolarHBondContact O-N 2.88Å
330I98Very high97.9Very high6 Ų637.1 Ų37.13%0.03120%0.203CC..  trans-85.7116-178-59.4169.7000110.1F304 I321 A327 L332 H416 K451 F452F304-I330 HydrophobicContact CE2-CD1 4.14Å; F304-I330 HydrophobicContact CE2-CG1 4.5Å; F304-I330 HydrophobicContact CZ-CD1 3.73Å; F304-I330 HydrophobicContact CZ-CG1 4.41Å; I321-I330 HydrophobicContact CG2-CG1 4.28Å; A327-I330 PolarHBondContact O-N 3.22Å; I330-L332 HydrophobicContact CG2-CD2 4.12Å; I330-L332 PolarHBondContact O-N 3.45Å; I330-H416 HydrophobicContact CG2-CB 3.84Å; I330-H416 WeakPolarHBondContact CG2-ND1 3.41Å; I330-K451 VanDerWaalsContact O-CB 3.23Å; I330-K451 WeakPolarHBondContact O-CB 3.4Å; I330-F452 HydrophobicContact CB-CD2 4.27Å; I330-F452 HydrophobicContact CB-CE2 4.43Å; I330-F452 HydrophobicContact CD1-CD2 4.39Å; I330-F452 HydrophobicContact CD1-CE2 4.25Å; I330-F452 HydrophobicContact CG2-CE2 4.46Å
331D97.7Very high97.9Very high130 Ų13032.1 Ų32.170%0.69518%0.176SC*.BIsolated β-bridgetrans-75.5117.9169.3-70.4-41.4000110.3
332L98.6Very high97.9Very high13 Ų1331.2 Ų31.27%0.06817%0.171CC..  trans-91.4134.1-179.1-64.6172.4000110.8I330 L364 H416 A418 A446 G450 F452I330-L332 HydrophobicContact CG2-CD2 4.12Å; I330-L332 PolarHBondContact O-N 3.45Å; L332-L364 HydrophobicContact CB-CD1 3.79Å; L332-H416 HydrophobicContact CD2-CB 3.98Å; L332-A418 HydrophobicContact CD1-CB 3.83Å; L332-A418 HydrophobicContact CD2-CB 4.21Å; L332-A446 HydrophobicContact CD1-CB 3.58Å; L332-G450 PolarHBondContact N-O 3.29Å; L332-F452 HydrophobicContact CD1-CD2 4.4Å; L332-F452 HydrophobicContact CD1-CE1 4.45Å; L332-F452 HydrophobicContact CD1-CE2 4.25Å; L332-F452 HydrophobicContact CD1-CZ 4.25Å; L332-F452 HydrophobicContact CD2-CD2 4.5Å; L332-F452 HydrophobicContact CD2-CE2 3.79Å; L332-F452 HydrophobicContact CD2-CZ 4.05Å; L332-F452 HydrophobicContact CG-CE2 4.36Å
333G98.3Very high97.8Very high21 Ų2125.1 Ų25.122%0.21615%0.145CC..SBendtrans-106.3-13.5168.700000113.1T365 H416G333-T365 PolarHBondContact O-N 3.23Å; G333-H416 PolarHBondContact N-O 2.79Å; G333-H416 VanDerWaalsContact N-O 3.08Å
334Y98.5Very high97.8Very high20 Ų2023.8 Ų23.88%0.07814%0.135CC..EExtended strand (participates in β ladder)trans-140.6146.6-179.1-135.9-79.9000112.7T365 I367 M402 V411 H416 C417 A418Y334-T365 CarbonylContact C-O 3.55Å; Y334-T365 VanDerWaalsContact CA-O 3.25Å; Y334-T365 WeakPolarHBondContact CA-O 3.46Å; Y334-T365 HydrophobicContact CD2-CG2 4.27Å; Y334-T365 HydrophobicContact CE1-CG2 4.14Å; Y334-T365 HydrophobicContact CE2-CG2 3.59Å; Y334-I367 HydrophobicContact CE1-CD1 4.41Å; Y334-I367 HydrophobicContact CE1-CG1 4.3Å; Y334-I367 HydrophobicContact CE1-CG2 4.15Å; Y334-M402 HydrophobicContact CD1-CE 3.67Å; Y334-M402 HydrophobicContact CD1-SD 4.33Å; Y334-M402 HydrophobicContact CE1-CE 3.31Å; Y334-M402 HydrophobicContact CE1-SD 3.8Å; Y334-V411 HydrophobicContact CD1-CG2 4.29Å; Y334-V411 HydrophobicContact CG-CG2 4.24Å; Y334-H416 PolarHBondContact N-O 2.98Å; Y334-H416 VanDerWaalsContact N-O 3.08Å; Y334-C417 VanDerWaalsContact O-CA 3.28Å; Y334-C417 WeakPolarHBondContact O-CA 3.37Å; Y334-A418 PolarHBondContact O-N 3.47Å
335V98.7Very high97.8Very high0 Ų023.7 Ų23.70%013%0.125CC..EExtended strand (participates in β ladder)trans-132.6134.5168169.90000110.4I337 L364 T365 A366 I367 F393 A418 A443 A447V335-I337 HydrophobicContact CG1-CG1 4.22Å; V335-L364 HydrophobicContact CB-CD2 4.27Å; V335-L364 HydrophobicContact CG2-CD1 3.91Å; V335-L364 HydrophobicContact CG2-CD2 4.03Å; V335-L364 HydrophobicContact CG2-CG 4.48Å; V335-T365 PolarHBondContact N-O 3.05Å; V335-A366 HydrophobicContact CB-CB 4.08Å; V335-A366 WeakPolarHBondContact O-CA 3.32Å; V335-I367 PolarHBondContact O-N 3.48Å; V335-F393 HydrophobicContact CG1-CE1 4.39Å; V335-A418 CarbonylContact C-O 3.58Å; V335-A418 WeakPolarHBondContact CA-O 3.14Å; V335-A418 HydrophobicContact CG2-CB 4.17Å; V335-A443 HydrophobicContact CG1-CB 4.1Å; V335-A443 WeakPolarHBondContact CG1-O 3.26Å; V335-A447 HydrophobicContact CB-CB 4.14Å; V335-A447 HydrophobicContact CG1-CB 4.11Å; V335-A447 HydrophobicContact CG2-CB 3.83Å
336F98.4Very high97.8Very high0 Ų024.3 Ų24.30%013%0.131CC..EExtended strand (participates in β ladder)trans-122116.9176.1-178.5-127.1000111.7I367 V369 M402 A418 S419 T420F336-I367 HydrophobicContact CD2-CD1 3.96Å; F336-I367 HydrophobicContact CD2-CG1 3.74Å; F336-I367 HydrophobicContact CE2-CD1 4.3Å; F336-I367 HydrophobicContact CE2-CG1 4.38Å; F336-V369 HydrophobicContact CE2-CB 4.08Å; F336-V369 HydrophobicContact CE2-CG2 3.81Å; F336-M402 HydrophobicContact CB-CE 3.36Å; F336-M402 HydrophobicContact CD1-CB 4.27Å; F336-M402 HydrophobicContact CD1-CE 4.47Å; F336-M402 HydrophobicContact CD2-CB 4.33Å; F336-M402 HydrophobicContact CD2-CE 3.44Å; F336-M402 VanDerWaalsContact CD2-CE 3.44Å; F336-M402 HydrophobicContact CE1-CB 4.3Å; F336-M402 HydrophobicContact CE2-CB 4.37Å; F336-M402 HydrophobicContact CE2-CE 4.37Å; F336-M402 HydrophobicContact CG-CB 4.28Å; F336-M402 HydrophobicContact CG-CE 3.5Å; F336-M402 VanDerWaalsContact CG-CE 3.5Å; F336-M402 HydrophobicContact CZ-CB 4.35Å; F336-A418 PolarHBondContact N-O 3.42Å; F336-S419 WeakPolarHBondContact CD1-OG 3.3Å; F336-T420 PolarHBondContact O-N 3.5Å; F336-T420 PolarHBondContact O-OG1 3.31Å
337I98.7Very high97.8Very high0 Ų021.6 Ų21.60%012%0.12CC..EExtended strand (participates in β ladder)trans-111.8109.3168.1-56.8179.3000108.1V335 L348 A351 I367 V368 V369 F393 T420 A443 A444V335-I337 HydrophobicContact CG1-CG1 4.22Å; I337-L348 HydrophobicContact CG2-CD2 4.09Å; I337-A351 HydrophobicContact CD1-CB 3.83Å; I337-I367 PolarHBondContact N-O 2.8Å; I337-V368 HydrophobicContact CB-CG1 4.46Å; I337-V368 HydrophobicContact CB-CG2 4.27Å; I337-V368 HydrophobicContact CG2-CG1 4.41Å; I337-V368 CarbonylContact O-C 3.58Å; I337-V368 VanDerWaalsContact O-CA 3.31Å; I337-V368 WeakPolarHBondContact O-CA 3.25Å; I337-V369 PolarHBondContact O-N 3.06Å; I337-F393 HydrophobicContact CD1-CE1 4.04Å; I337-T420 WeakPolarHBondContact CA-OG1 3.36Å; I337-T420 HydrophobicContact CB-CG2 4.39Å; I337-T420 HydrophobicContact CG1-CG2 4.16Å; I337-T420 HydrophobicContact CG2-CG2 4.34Å; I337-A443 HydrophobicContact CD1-CB 4.33Å; I337-A443 HydrophobicContact CG1-CB 3.91Å; I337-A444 HydrophobicContact CD1-CB 4.06Å
338G97.2Very high97.8Very high0 Ų021.5 Ų21.50%012%0.119CC..  trans169.7-157.7-177.600000112.9N342 V369 T420G338-N342 CarbonylContact C-O 3.54Å; G338-V369 WeakPolarHBondContact CA-O 3.48Å; G338-T420 PolarHBondContact N-OG1 2.77Å; G338-T420 PolarHBondContact O-OG1 3.41Å
339S95.9Very high97.8Very high0 Ų021.7 Ų21.70%012%0.12CC..THydrogen-bonded Turntrans80.5168.9-174.883.70000116.3T341 A343 C403S339-T341 PolarHBondContact O-N 2.82Å; S339-T341 VanDerWaalsContact O-N 3.14Å; S339-T341 WeakPolarHBondContact OG-CB 3.41Å; S339-T341 PolarHBondContact OG-N 3.25Å; S339-T341 VanDerWaalsContact OG-N 3.12Å; S339-T341 PolarHBondContact OG-OG1 2.9Å; S339-A343 WeakPolarHBondContact O-CB 3.45Å; S339-A343 PolarHBondContact O-N 3.01Å; S339-C403 VanDerWaalsContact CB-SG 3.58Å
340C95.6Very high97.8Very high6 Ų618.5 Ų18.54%0.04110%0.103CC..THydrogen-bonded Turntrans-61.6-16.6171.952.80000113.8I107 H109 N221 R344I107-C340 HydrophobicContact CG2-CB 3.71Å; H109-C340 HydrophobicContact CB-CB 4.22Å; N221-C340 PolarHBondContact ND2-SG 2.83Å; N221-C340 VanDerWaalsContact ND2-SG 3.38Å; C340-R344 PolarHBondContact O-NH2 2.87Å
341T97Very high97.9Very high0 Ų018.2 Ų18.20%010%0.102CC..THydrogen-bonded Turntrans-77.3-48.3-177.7-41.50000111.2K181 T218 N221 M222 S339 R344 N422K181-T341 HydrophobicContact CD-CG2 4.39Å; T218-T341 HydrophobicContact CG2-CG2 4.06Å; T218-T341 PolarHBondContact OG1-O 2.61Å; N221-T341 PolarHBondContact OD1-OG1 3.24Å; M222-T341 HydrophobicContact CG-CG2 4.05Å; M222-T341 HydrophobicContact SD-CG2 3.99Å; S339-T341 PolarHBondContact O-N 2.82Å; S339-T341 VanDerWaalsContact O-N 3.14Å; S339-T341 WeakPolarHBondContact OG-CB 3.41Å; S339-T341 PolarHBondContact OG-N 3.25Å; S339-T341 VanDerWaalsContact OG-N 3.12Å; S339-T341 PolarHBondContact OG-OG1 2.9Å; T341-R344 PolarHBondContact O-NH1 3.38Å; T341-R344 VanDerWaalsContact O-NH1 3.07Å; T341-N422 HydrophobicContact CG2-CB 4.35Å; T341-N422 WeakPolarHBondContact OG1-CB 3.35Å; T341-N422 PolarHBondContact OG1-ND2 2.93Å
342N97.8Very high97.9Very high2 Ų212.1 Ų12.11%0.0117%0.069CC..SBendtrans-150.273.6-171.2-67.4112.8000111.5K181 T218 G338 D347 T420 P440K181-N342 PolarHBondContact NZ-OD1 2.72Å; T218-N342 PolarHBondContact OG1-ND2 2.61Å; T218-N342 VanDerWaalsContact OG1-ND2 3.15Å; G338-N342 CarbonylContact C-O 3.54Å; N342-D347 VanDerWaalsContact C-OD2 3.3Å; N342-D347 VanDerWaalsContact CA-OD2 3.26Å; N342-D347 WeakPolarHBondContact CA-OD2 3.5Å; N342-D347 HydrophobicContact CB-CB 4.49Å; N342-D347 PolarHBondContact ND2-OD1 3.33Å; N342-T420 PolarHBondContact OD1-O 3.08Å; N342-P440 HydrophobicContact CB-CG 3.66Å
343A97.6Very high97.9Very high0 Ų017.6 Ų17.60%09%0.093CC..  trans-143.521.3174.400000112.1S339 D347 V369 G371S339-A343 WeakPolarHBondContact O-CB 3.45Å; S339-A343 PolarHBondContact O-N 3.01Å; A343-D347 PolarHBondContact N-OD2 2.79Å; A343-D347 VanDerWaalsContact N-OD2 3.13Å; A343-V369 WeakPolarHBondContact CB-O 3.24Å; A343-G371 VanDerWaalsContact CB-N 3.33Å; A343-G371 PolarHBondContact O-N 2.97Å
344R98.1Very high97.9Very high5 Ų516.7 Ų16.72%0.0198%0.083CC..SBendtrans-79.4164.6176.2-60.2170.6-171.5102.219.4108.7M110 D214 M217 T218 C340 T341 S346 D347 L348M110-R344 HydrophobicContact CE-CB 4.26Å; M110-R344 HydrophobicContact CE-CG 3.52Å; M110-R344 HydrophobicContact SD-CG 3.92Å; D214-R344 HydrophobicContact CB-CB 4.3Å; D214-R344 PolarHBondContact O-NH1 3.07Å; D214-R344 WeakPolarHBondContact OD1-CD 3.32Å; M217-R344 VanDerWaalsContact CB-NH2 3.29Å; M217-R344 VanDerWaalsContact CE-NE 3.27Å; T218-R344 PolarHBondContact OG1-NH1 2.88Å; C340-R344 PolarHBondContact O-NH2 2.87Å; T341-R344 PolarHBondContact O-NH1 3.38Å; T341-R344 VanDerWaalsContact O-NH1 3.07Å; R344-S346 PolarHBondContact O-N 3.48Å; R344-D347 WeakPolarHBondContact CB-OD2 3.35Å; R344-D347 PolarHBondContact N-OD2 3.23Å; R344-D347 WeakPolarHBondContact O-CB 3.43Å; R344-D347 PolarHBondContact O-N 3.05Å; R344-D347 VanDerWaalsContact O-N 3.09Å; R344-L348 WeakPolarHBondContact O-CG 3.49Å; R344-L348 PolarHBondContact O-N 2.64Å; R344-L348 VanDerWaalsContact O-N 3.14Å
345L98Very high97.8Very high40 Ų4015.7 Ų15.721%0.2098%0.079CC..Hα-helixtrans-56.1-41.8-176.7-174.165.2000111.9D347 L348 E349 V375 E378 L382 L384L345-D347 PolarHBondContact O-N 3.11Å; L345-L348 PolarHBondContact O-N 2.83Å; L345-E349 HydrophobicContact CG-CG 4.32Å; L345-E349 WeakPolarHBondContact O-CG 3.4Å; L345-E349 PolarHBondContact O-N 3.23Å; L345-V375 HydrophobicContact CB-CG1 4.39Å; L345-E378 HydrophobicContact CD1-CB 4.41Å; L345-E378 HydrophobicContact CD1-CG 4.15Å; L345-E378 HydrophobicContact CD2-CB 4.4Å; L345-E378 HydrophobicContact CD2-CG 3.51Å; L345-E378 HydrophobicContact CG-CG 4.48Å; L345-L382 HydrophobicContact CD1-CD1 4.2Å; L345-L382 HydrophobicContact CD2-CD1 4.18Å; L345-L384 HydrophobicContact CD1-CD1 3.95Å
346S97.7Very high97.8Very high40 Ų4022.3 Ų22.328%0.2811%0.107SC..Hα-helixtrans-62-39.617856.10000113.3D214 R344 L348 E349 L350D214-S346 WeakPolarHBondContact CB-OG 3.08Å; D214-S346 WeakPolarHBondContact OD2-CB 3.34Å; D214-S346 PolarHBondContact OD2-OG 3.11Å; R344-S346 PolarHBondContact O-N 3.48Å; S346-L348 VanDerWaalsContact C-N 3.34Å; S346-E349 PolarHBondContact O-N 2.72Å; S346-L350 WeakPolarHBondContact O-CB 3.24Å; S346-L350 PolarHBondContact O-N 3.05Å
347D98.3Very high97.8Very high11 Ų1126.4 Ų26.46%0.05915%0.15CC..Hα-helixtrans-61.3-44.2174.3-59.3-67.1000110.8N342 A343 R344 L345 L350 A351 P440N342-D347 VanDerWaalsContact C-OD2 3.3Å; N342-D347 VanDerWaalsContact CA-OD2 3.26Å; N342-D347 WeakPolarHBondContact CA-OD2 3.5Å; N342-D347 HydrophobicContact CB-CB 4.49Å; N342-D347 PolarHBondContact ND2-OD1 3.33Å; A343-D347 PolarHBondContact N-OD2 2.79Å; A343-D347 VanDerWaalsContact N-OD2 3.13Å; R344-D347 WeakPolarHBondContact CB-OD2 3.35Å; R344-D347 PolarHBondContact N-OD2 3.23Å; R344-D347 WeakPolarHBondContact O-CB 3.43Å; R344-D347 PolarHBondContact O-N 3.05Å; R344-D347 VanDerWaalsContact O-N 3.09Å; L345-D347 PolarHBondContact O-N 3.11Å; D347-L350 PolarHBondContact O-N 2.87Å; D347-A351 PolarHBondContact O-N 3.28Å; D347-P440 HydrophobicContact CB-CB 4.43Å; D347-P440 HydrophobicContact CB-CG 4Å
348L98.7Very high97.8Very high0 Ų029.1 Ų29.10%016%0.161CC..Hα-helixtrans-70.9-38.8-178.7-58.2-174.6000111.9I337 R344 L345 S346 L350 A351 A352 V368 P370 V375 L384 F388 W395I337-L348 HydrophobicContact CG2-CD2 4.09Å; R344-L348 WeakPolarHBondContact O-CG 3.49Å; R344-L348 PolarHBondContact O-N 2.64Å; R344-L348 VanDerWaalsContact O-N 3.14Å; L345-L348 PolarHBondContact O-N 2.83Å; S346-L348 VanDerWaalsContact C-N 3.34Å; L348-L350 VanDerWaalsContact C-N 3.35Å; L348-A351 PolarHBondContact O-N 2.71Å; L348-A352 WeakPolarHBondContact O-CB 3.23Å; L348-A352 PolarHBondContact O-N 2.79Å; L348-V368 HydrophobicContact CD2-CG1 3.55Å; L348-P370 HydrophobicContact CD1-CB 4.14Å; L348-P370 HydrophobicContact CD1-CG 4.21Å; L348-V375 HydrophobicContact CD1-CG1 3.75Å; L348-L384 HydrophobicContact CB-CD1 4.15Å; L348-F388 HydrophobicContact CB-CE2 4.48Å; L348-F388 WeakPolarHBondContact O-CZ 3.5Å; L348-W395 HydrophobicContact CD1-CH2 3.76Å; L348-W395 HydrophobicContact CD1-CZ3 4.18Å
349E98.3Very high97.8Very high70 Ų7035.5 Ų35.533%0.32719%0.191SC..Hα-helixtrans-63.2-41.6173.7-74.6-179.6140.800111.5L345 S346 A352 K353 L384L345-E349 HydrophobicContact CG-CG 4.32Å; L345-E349 WeakPolarHBondContact O-CG 3.4Å; L345-E349 PolarHBondContact O-N 3.23Å; S346-E349 PolarHBondContact O-N 2.72Å; E349-A352 PolarHBondContact O-N 2.78Å; E349-K353 VanDerWaalsContact O-CG 3.31Å; E349-K353 WeakPolarHBondContact O-CG 3.44Å; E349-K353 PolarHBondContact O-N 2.84Å; E349-L384 HydrophobicContact CG-CD1 3.79Å; E349-L384 HydrophobicContact CG-CD2 4.34Å
350L97.7Very high98Very high25 Ų2536.9 Ų36.913%0.13120%0.198CC..Hα-helixtrans-61.3-51.2175.7172.160.3000111.1Y179 S346 D347 L348 A352 K353 I354 A441Y179-L350 HydrophobicContact CD1-CD2 3.82Å; Y179-L350 HydrophobicContact CD2-CD2 4.44Å; Y179-L350 HydrophobicContact CE1-CD1 4.05Å; Y179-L350 HydrophobicContact CE1-CD2 3.45Å; Y179-L350 VanDerWaalsContact CE1-CD2 3.45Å; Y179-L350 HydrophobicContact CE1-CG 4.4Å; Y179-L350 HydrophobicContact CE2-CD2 4.13Å; Y179-L350 HydrophobicContact CG-CD2 4.31Å; Y179-L350 WeakPolarHBondContact OH-CD1 3.48Å; S346-L350 WeakPolarHBondContact O-CB 3.24Å; S346-L350 PolarHBondContact O-N 3.05Å; D347-L350 PolarHBondContact O-N 2.87Å; L348-L350 VanDerWaalsContact C-N 3.35Å; L350-A352 VanDerWaalsContact C-N 3.34Å; L350-A352 PolarHBondContact O-N 2.75Å; L350-K353 PolarHBondContact O-N 3.36Å; L350-I354 HydrophobicContact CD1-CD1 4.48Å; L350-I354 PolarHBondContact O-N 2.81Å; L350-A441 HydrophobicContact CD2-CB 4.14Å; L350-A441 HydrophobicContact CG-CB 4.33Å
351A98.4Very high98.1Very high0 Ų038 Ų380%021%0.206CC..Hα-helixtrans-61.7-41.8177.300000111.9I337 D347 L348 K353 I354 V355 F388 A444I337-A351 HydrophobicContact CD1-CB 3.83Å; D347-A351 PolarHBondContact O-N 3.28Å; L348-A351 PolarHBondContact O-N 2.71Å; A351-K353 VanDerWaalsContact C-N 3.34Å; A351-K353 PolarHBondContact O-N 3.22Å; A351-I354 PolarHBondContact O-N 2.8Å; A351-I354 VanDerWaalsContact O-N 3.15Å; A351-V355 PolarHBondContact O-N 3.37Å; A351-F388 HydrophobicContact CB-CE1 4.04Å; A351-F388 HydrophobicContact CB-CZ 3.75Å; A351-A444 HydrophobicContact CB-CB 3.87Å
352A98.5Very high97.9Very high2 Ų243 Ų432%0.01724%0.238CC..Hα-helixtrans-60.8-40.3177.900000112.4L348 E349 L350 I354 V355 K356 L384 I387 F388L348-A352 WeakPolarHBondContact O-CB 3.23Å; L348-A352 PolarHBondContact O-N 2.79Å; E349-A352 PolarHBondContact O-N 2.78Å; L350-A352 VanDerWaalsContact C-N 3.34Å; L350-A352 PolarHBondContact O-N 2.75Å; A352-I354 PolarHBondContact O-N 2.86Å; A352-V355 PolarHBondContact O-N 3.42Å; A352-K356 WeakPolarHBondContact O-CB 3.37Å; A352-K356 PolarHBondContact O-N 2.84Å; A352-L384 HydrophobicContact CB-CD2 3.81Å; A352-I387 HydrophobicContact CB-CG2 4.07Å; A352-I387 WeakPolarHBondContact O-CG2 3.09Å; A352-F388 HydrophobicContact CB-CE2 3.95Å; A352-F388 HydrophobicContact CB-CZ 3.96Å
353K97.9Very high97.6Very high128 Ų12850.8 Ų50.856%0.55728%0.28SS*.Hα-helixtrans-57.3-39.5175.7-75.8169.3-174.3173.80112.1E349 L350 A351E349-K353 VanDerWaalsContact O-CG 3.31Å; E349-K353 WeakPolarHBondContact O-CG 3.44Å; E349-K353 PolarHBondContact O-N 2.84Å; L350-K353 PolarHBondContact O-N 3.36Å; A351-K353 VanDerWaalsContact C-N 3.34Å; A351-K353 PolarHBondContact O-N 3.22Å
354I98.2Very high97.6Very high1 Ų151.3 Ų51.31%0.00528%0.283CS..Hα-helixtrans-72.8-41-177.5-68.9163.7000111.8L350 A351 A352 K358 A441 A444 A445 L458 E460 V461L350-I354 HydrophobicContact CD1-CD1 4.48Å; L350-I354 PolarHBondContact O-N 2.81Å; A351-I354 PolarHBondContact O-N 2.8Å; A351-I354 VanDerWaalsContact O-N 3.15Å; A352-I354 PolarHBondContact O-N 2.86Å; I354-K358 WeakPolarHBondContact O-CD 3.31Å; I354-K358 WeakPolarHBondContact O-CE 3.14Å; I354-K358 PolarHBondContact O-NZ 2.99Å; I354-A441 VanDerWaalsContact CD1-CA 3.45Å; I354-A441 HydrophobicContact CD1-CB 3.6Å; I354-A444 HydrophobicContact CB-CB 4.15Å; I354-A444 HydrophobicContact CD1-CB 4.29Å; I354-A444 HydrophobicContact CG2-CB 4.05Å; I354-A445 HydrophobicContact CG2-CB 4.27Å; I354-L458 HydrophobicContact CG2-CD1 3.93Å; I354-E460 HydrophobicContact CG1-CB 4.33Å; I354-V461 HydrophobicContact CD1-CG1 3.78Å; I354-V461 HydrophobicContact CG1-CG1 4.04Å
355V98.2Very high97.6Very high0 Ų053.7 Ų53.70%030%0.298CS..Hα-helixtrans-87.8-16.2-173.9-540000113.6A351 A352 G357 K358 I387 F388 A391 F393 A444 I448A351-V355 PolarHBondContact O-N 3.37Å; A352-V355 PolarHBondContact O-N 3.42Å; V355-G357 PolarHBondContact O-N 3.21Å; V355-K358 WeakPolarHBondContact O-CB 3.44Å; V355-K358 PolarHBondContact O-N 2.89Å; V355-I387 HydrophobicContact CG2-CG2 3.87Å; V355-F388 HydrophobicContact CG2-CD1 3.88Å; V355-F388 HydrophobicContact CG2-CE1 3.91Å; V355-A391 HydrophobicContact CB-CB 4.05Å; V355-A391 HydrophobicContact CG2-CB 4.19Å; V355-F393 HydrophobicContact CB-CE2 4.19Å; V355-F393 HydrophobicContact CG1-CE2 3.7Å; V355-F393 HydrophobicContact CG1-CZ 3.9Å; V355-A444 HydrophobicContact CG1-CB 3.93Å; V355-I448 HydrophobicContact CB-CD1 4.08Å; V355-I448 HydrophobicContact CG1-CD1 4.04Å; V355-I448 HydrophobicContact CG1-CG1 4.18Å
356K98.2Very high97.6Very high138 Ų13851.9 Ų51.960%0.629%0.289SS*.THydrogen-bonded Turntrans-54.1123.9-177.2-174.9175.6-177.4175.60112.2A352 K358 I387A352-K356 WeakPolarHBondContact O-CB 3.37Å; A352-K356 PolarHBondContact O-N 2.84Å; K356-K358 VanDerWaalsContact C-N 3.25Å; K356-K358 PolarHBondContact O-N 2.84Å; K356-I387 HydrophobicContact CB-CG2 3.91Å; K356-I387 HydrophobicContact CD-CD1 4.15Å; K356-I387 HydrophobicContact CG-CD1 4.44Å; K356-I387 HydrophobicContact CG-CG1 4.41Å; K356-I387 HydrophobicContact CG-CG2 4.36Å
357G97.9Very high97.6Very high86 Ų8650 Ų5089%0.88728%0.275SS*.THydrogen-bonded Turntrans74.412.7179.100000114.4V355V355-G357 PolarHBondContact O-N 3.21Å
358K98Very high97.6Very high57 Ų5749.4 Ų49.425%0.24827%0.273CS..  trans-119.6173175.9-55.6176.6-168.6159.10109I354 V355 K356 A391 I448 E460I354-K358 WeakPolarHBondContact O-CD 3.31Å; I354-K358 WeakPolarHBondContact O-CE 3.14Å; I354-K358 PolarHBondContact O-NZ 2.99Å; V355-K358 WeakPolarHBondContact O-CB 3.44Å; V355-K358 PolarHBondContact O-N 2.89Å; K356-K358 VanDerWaalsContact C-N 3.25Å; K356-K358 PolarHBondContact O-N 2.84Å; K358-A391 VanDerWaalsContact O-CA 3.23Å; K358-A391 WeakPolarHBondContact O-CA 3.28Å; K358-A391 WeakPolarHBondContact O-CB 3.25Å; K358-I448 HydrophobicContact CB-CD1 3.83Å; K358-I448 HydrophobicContact CB-CG1 4.26Å; K358-I448 HydrophobicContact CB-CG2 4.08Å; K358-I448 HydrophobicContact CD-CG1 4.43Å; K358-I448 HydrophobicContact CD-CG2 4.14Å; K358-E460 WeakPolarHBondContact CE-OE1 3.37Å; K358-E460 IonicContact NZ-OE1 3.42Å; K358-E460 PolarHBondContact NZ-OE1 2.84Å; K358-E460 IonicContact NZ-OE2 3.44Å
359H98.5Very high97.6Very high134 Ų13449.4 Ų49.462%0.6227%0.273SS*.  trans-127.3147.7174-70.9-74.7000110.3D390 A391 I448H359-D390 PolarHBondContact CE1-O 2.96Å; H359-D390 PolarHBondContact ND1-O 2.68Å; H359-A391 CarbonylContact C-O 3.6Å; H359-A391 WeakPolarHBondContact CA-O 3.32Å; H359-I448 WeakPolarHBondContact O-CD1 3.46Å
360I98.5Very high97.6Very high30 Ų3046.1 Ų46.115%0.15426%0.257CS..PPolyproline II helixtrans-59.3153.5170.563.6174000111L364 A366 A391 G392 F393 A447 I448I360-L364 HydrophobicContact CB-CD2 4.43Å; I360-L364 WeakPolarHBondContact CD1-O 3.31Å; I360-A366 HydrophobicContact CD1-CB 4.24Å; I360-A366 HydrophobicContact CG2-CB 3.97Å; I360-A391 PolarHBondContact N-O 3.01Å; I360-G392 VanDerWaalsContact CD1-O 3.26Å; I360-G392 WeakPolarHBondContact CD1-O 3.47Å; I360-F393 HydrophobicContact CG2-CD2 3.55Å; I360-F393 HydrophobicContact CG2-CE2 3.29Å; I360-F393 HydrophobicContact CG2-CG 4.37Å; I360-F393 HydrophobicContact CG2-CZ 3.97Å; I360-A447 CarbonylContact C-O 3.59Å; I360-A447 VanDerWaalsContact CA-O 3.29Å; I360-A447 WeakPolarHBondContact CA-O 3.45Å; I360-A447 HydrophobicContact CG2-CB 4Å; I360-I448 HydrophobicContact CG2-CD1 4.47Å
361S98.1Very high97.6Very high30 Ų3044.9 Ų44.921%0.2125%0.251CS..PPolyproline II helixtrans-58.2139.7178179.30000111.5N363 L364 A447 G450S361-N363 PolarHBondContact O-N 3.18Å; S361-L364 PolarHBondContact O-N 2.93Å; S361-A447 PolarHBondContact N-O 3.49Å; S361-G450 VanDerWaalsContact CB-CA 3.46Å
362P93Very high97.6Very high104 Ų10444.9 Ų44.968%0.67525%0.251SS*.THydrogen-bonded Turntrans-60.2133.117226.3-32.8000108.7
363N91.9Very high97.5Very high165 Ų16548 Ų4888%0.88226%0.262SS*.THydrogen-bonded Turntrans83.39.4-176-39.9-53.2000116.9S361S361-N363 PolarHBondContact O-N 3.18Å
364L96.6Very high97.5Very high11 Ų1144.5 Ų44.56%0.05825%0.252CS..  trans-107.9139.9171.8-178.2146000110.6L332 V335 I360 S361 A366 A447L332-L364 HydrophobicContact CB-CD1 3.79Å; V335-L364 HydrophobicContact CB-CD2 4.27Å; V335-L364 HydrophobicContact CG2-CD1 3.91Å; V335-L364 HydrophobicContact CG2-CD2 4.03Å; V335-L364 HydrophobicContact CG2-CG 4.48Å; I360-L364 HydrophobicContact CB-CD2 4.43Å; I360-L364 WeakPolarHBondContact CD1-O 3.31Å; S361-L364 PolarHBondContact O-N 2.93Å; L364-A366 HydrophobicContact CD2-CB 3.66Å; L364-A447 HydrophobicContact CD2-CB 4.34Å
365T98.3Very high97.5Very high55 Ų5545 Ų4534%0.33726%0.256SS..EExtended strand (participates in β ladder)trans-98.5126.2166.8-61.70000109.1G333 Y334 V335 I367G333-T365 PolarHBondContact O-N 3.23Å; Y334-T365 CarbonylContact C-O 3.55Å; Y334-T365 VanDerWaalsContact CA-O 3.25Å; Y334-T365 WeakPolarHBondContact CA-O 3.46Å; Y334-T365 HydrophobicContact CD2-CG2 4.27Å; Y334-T365 HydrophobicContact CE1-CG2 4.14Å; Y334-T365 HydrophobicContact CE2-CG2 3.59Å; V335-T365 PolarHBondContact N-O 3.05Å; T365-I367 HydrophobicContact CG2-CG2 4.19Å
366A98.6Very high97.5Very high2 Ų245.9 Ų45.92%0.01726%0.259CS..EExtended strand (participates in β ladder)trans-123.8128.6177.600000110.2V335 I360 L364 F393 E394 A447V335-A366 HydrophobicContact CB-CB 4.08Å; V335-A366 WeakPolarHBondContact O-CA 3.32Å; I360-A366 HydrophobicContact CD1-CB 4.24Å; I360-A366 HydrophobicContact CG2-CB 3.97Å; L364-A366 HydrophobicContact CD2-CB 3.66Å; A366-F393 HydrophobicContact CB-CD1 3.29Å; A366-F393 HydrophobicContact CB-CD2 4.31Å; A366-F393 HydrophobicContact CB-CE1 3.41Å; A366-F393 VanDerWaalsContact CB-CE1 3.41Å; A366-F393 HydrophobicContact CB-CE2 4.37Å; A366-F393 HydrophobicContact CB-CG 3.8Å; A366-F393 HydrophobicContact CB-CZ 3.97Å; A366-F393 CarbonylContact O-C 3.5Å; A366-F393 VanDerWaalsContact O-CA 3.3Å; A366-F393 WeakPolarHBondContact O-CA 3.32Å; A366-E394 PolarHBondContact O-N 2.77Å; A366-A447 HydrophobicContact CB-CB 4.29Å
367I98.3Very high97.5Very high0 Ų045.5 Ų45.50%026%0.258CS..EExtended strand (participates in β ladder)trans-123.8144177.778.1174.4000111.6Y334 V335 F336 I337 T365 V369 E394 M402Y334-I367 HydrophobicContact CE1-CD1 4.41Å; Y334-I367 HydrophobicContact CE1-CG1 4.3Å; Y334-I367 HydrophobicContact CE1-CG2 4.15Å; V335-I367 PolarHBondContact O-N 3.48Å; F336-I367 HydrophobicContact CD2-CD1 3.96Å; F336-I367 HydrophobicContact CD2-CG1 3.74Å; F336-I367 HydrophobicContact CE2-CD1 4.3Å; F336-I367 HydrophobicContact CE2-CG1 4.38Å; I337-I367 PolarHBondContact N-O 2.8Å; T365-I367 HydrophobicContact CG2-CG2 4.19Å; I367-V369 HydrophobicContact CD1-CG2 4.13Å; I367-V369 HydrophobicContact CG1-CG2 4.41Å; I367-E394 HydrophobicContact CB-CB 4.22Å; I367-E394 HydrophobicContact CG2-CB 3.87Å; I367-E394 HydrophobicContact CG2-CG 4.17Å; I367-M402 HydrophobicContact CD1-CE 3.63Å; I367-M402 HydrophobicContact CD1-CG 4.45Å; I367-M402 HydrophobicContact CD1-SD 4.31Å; I367-M402 HydrophobicContact CG1-CE 3.94Å
368V98.6Very high97.6Very high0 Ų044.4 Ų44.40%023%0.229CC..EExtended strand (participates in β ladder)trans-118122.4172-173.70000109.4I337 L348 F388 F393 E394 W395 R396I337-V368 HydrophobicContact CB-CG1 4.46Å; I337-V368 HydrophobicContact CB-CG2 4.27Å; I337-V368 HydrophobicContact CG2-CG1 4.41Å; I337-V368 CarbonylContact O-C 3.58Å; I337-V368 VanDerWaalsContact O-CA 3.31Å; I337-V368 WeakPolarHBondContact O-CA 3.25Å; L348-V368 HydrophobicContact CD2-CG1 3.55Å; V368-F388 HydrophobicContact CG1-CD2 4.48Å; V368-F388 HydrophobicContact CG1-CE2 4.3Å; V368-F388 HydrophobicContact CG1-CZ 4.46Å; V368-F388 HydrophobicContact CG2-CD1 3.59Å; V368-F388 HydrophobicContact CG2-CD2 4.32Å; V368-F388 HydrophobicContact CG2-CE1 3.76Å; V368-F388 HydrophobicContact CG2-CE2 4.47Å; V368-F388 HydrophobicContact CG2-CG 3.9Å; V368-F388 HydrophobicContact CG2-CZ 4.21Å; V368-F393 HydrophobicContact CG2-CB 4.19Å; V368-F393 HydrophobicContact CG2-CD1 3.49Å; V368-F393 VanDerWaalsContact CG2-CD1 3.49Å; V368-F393 HydrophobicContact CG2-CE1 4.12Å; V368-F393 HydrophobicContact CG2-CG 4.11Å; V368-E394 PolarHBondContact N-O 3.49Å; V368-W395 HydrophobicContact CB-CE3 3.93Å; V368-W395 HydrophobicContact CB-CZ3 4.19Å; V368-W395 HydrophobicContact CG1-CE3 3.83Å; V368-W395 HydrophobicContact CG1-CZ3 3.56Å; V368-R396 PolarHBondContact O-N 2.91Å
369V98.2Very high97.6Very high0 Ų041.7 Ų41.70%022%0.218CC..  trans-118.9102.7179.71800000108.3T68 F336 I337 G338 A343 I367 R396 E397T68-V369 HydrophobicContact CG2-CG1 4.03Å; T68-V369 HydrophobicContact CG2-CG2 4.37Å; F336-V369 HydrophobicContact CE2-CB 4.08Å; F336-V369 HydrophobicContact CE2-CG2 3.81Å; I337-V369 PolarHBondContact O-N 3.06Å; G338-V369 WeakPolarHBondContact CA-O 3.48Å; A343-V369 WeakPolarHBondContact CB-O 3.24Å; I367-V369 HydrophobicContact CD1-CG2 4.13Å; I367-V369 HydrophobicContact CG1-CG2 4.41Å; V369-R396 HydrophobicContact CG2-CB 3.96Å; V369-R396 HydrophobicContact CG2-CG 4.48Å; V369-E397 WeakPolarHBondContact CG1-O 3.47Å
370P98.2Very high97.6Very high0 Ų038.7 Ų38.70%020%0.204CC..  trans-55.5147172.5-25.535.8000111.4L348 S372 V375 K376 W395 R396 P398L348-P370 HydrophobicContact CD1-CB 4.14Å; L348-P370 HydrophobicContact CD1-CG 4.21Å; P370-S372 PolarHBondContact O-N 3.06Å; P370-V375 HydrophobicContact CB-CG1 4.19Å; P370-K376 HydrophobicContact CB-CB 3.88Å; P370-K376 HydrophobicContact CG-CB 3.92Å; P370-K376 HydrophobicContact CG-CG 4.23Å; P370-W395 HydrophobicContact CG-CH2 3.68Å; P370-W395 HydrophobicContact CG-CZ2 3.61Å; P370-W395 HydrophobicContact CG-CZ3 4.17Å; P370-R396 WeakPolarHBondContact CD-O 3.4Å; P370-P398 VanDerWaalsContact O-CA 3.24Å; P370-P398 WeakPolarHBondContact O-CA 3.46Å; P370-P398 WeakPolarHBondContact O-CB 3.4Å
371G97.6Very high97.6Very high0 Ų045 Ų450%023%0.226CC..SBendtrans-72.4-17.4-177.600000113.9G106 I107 A343G106-G371 CarbonylContact C-O 3.55Å; G106-G371 WeakPolarHBondContact CA-O 3.39Å; I107-G371 WeakPolarHBondContact CG1-O 3.39Å; I107-G371 PolarHBondContact N-O 2.98Å; A343-G371 VanDerWaalsContact CB-N 3.33Å; A343-G371 PolarHBondContact O-N 2.97Å
372S98.1Very high97.6Very high0 Ų046.8 Ų46.80%023%0.233CC..BIsolated β-bridgetrans-159.4164.2-178.1740000111.8Q105 E114 P370 P374 V375 K376Q105-S372 CarbonylContact O-C 3.59Å; Q105-S372 WeakPolarHBondContact O-CA 3.09Å; E114-S372 VanDerWaalsContact OE1-CB 3.29Å; E114-S372 WeakPolarHBondContact OE1-CB 3.39Å; E114-S372 PolarHBondContact OE1-OG 3.27Å; E114-S372 WeakPolarHBondContact OE2-CB 3.24Å; E114-S372 PolarHBondContact OE2-OG 3.36Å; E114-S372 VanDerWaalsContact OE2-OG 3.05Å; P370-S372 PolarHBondContact O-N 3.06Å; S372-P374 WeakPolarHBondContact OG-CD 3.38Å; S372-V375 PolarHBondContact O-N 3.1Å; S372-V375 WeakPolarHBondContact OG-CG2 3.28Å; S372-V375 PolarHBondContact OG-N 2.95Å; S372-V375 VanDerWaalsContact OG-N 3.11Å; S372-K376 WeakPolarHBondContact O-CB 3.02Å; S372-K376 PolarHBondContact O-N 3.21Å
373R97.7Very high97.9Very high68 Ų6842.5 Ų42.526%0.25721%0.207SC..Hα-helixtrans-67.5-36.5174.7-71.2-175.961.392.1-4.6112.1T102 E103 Q105 K376 K377 E397 P398T102-R373 WeakPolarHBondContact O-CD 3.4Å; T102-R373 PolarHBondContact O-NE 3.17Å; E103-R373 WeakPolarHBondContact O-CB 3.44Å; Q105-R373 HydrophobicContact CB-CG 4.37Å; Q105-R373 PolarHBondContact O-N 3.25Å; R373-K376 PolarHBondContact O-N 3.06Å; R373-K377 VanDerWaalsContact O-CB 3.28Å; R373-K377 WeakPolarHBondContact O-CB 3.33Å; R373-K377 PolarHBondContact O-N 3.42Å; R373-E397 IonicContact CZ-OE2 3.72Å; R373-E397 IonicContact NH1-OE1 3.33Å; R373-E397 PolarHBondContact NH1-OE1 3.37Å; R373-E397 IonicContact NH1-OE2 2.68Å; R373-E397 PolarHBondContact NH1-OE2 2.78Å; R373-P398 HydrophobicContact CB-CG 4.33Å; R373-P398 HydrophobicContact CG-CG 3.39Å
374P97.6Very high98.2Very high54 Ų5435.3 Ų35.335%0.35117%0.169SC..Hα-helixtrans-56.1-46.3167.7-29.437.8000113.4E103 S372 K377 E378E103-P374 VanDerWaalsContact O-CD 3.31Å; E103-P374 WeakPolarHBondContact O-CD 3.41Å; S372-P374 WeakPolarHBondContact OG-CD 3.38Å; P374-K377 PolarHBondContact O-N 3.34Å; P374-E378 WeakPolarHBondContact O-CB 3.39Å; P374-E378 PolarHBondContact O-N 2.89Å
375V98.2Very high98.3Very high12 Ų1235.8 Ų35.87%0.07317%0.171CC..Hα-helixtrans-64.6-44.6176.4173.10000111.1M110 E114 L345 L348 P370 S372 K377 E378 G379M110-V375 HydrophobicContact CE-CG2 4.2Å; E114-V375 WeakPolarHBondContact OE1-CG2 3.42Å; L345-V375 HydrophobicContact CB-CG1 4.39Å; L348-V375 HydrophobicContact CD1-CG1 3.75Å; P370-V375 HydrophobicContact CB-CG1 4.19Å; S372-V375 PolarHBondContact O-N 3.1Å; S372-V375 WeakPolarHBondContact OG-CG2 3.28Å; S372-V375 PolarHBondContact OG-N 2.95Å; S372-V375 VanDerWaalsContact OG-N 3.11Å; V375-K377 PolarHBondContact O-N 3.26Å; V375-E378 PolarHBondContact O-N 3.43Å; V375-G379 PolarHBondContact O-N 3.35Å
376K98.3Very high98.3Very high18 Ų1839.1 Ų39.18%0.07818%0.181CC..Hα-helixtrans-56.8-50.9176.7179.4171.4172.659.40111.7P370 S372 R373 E378 G379 E380 W395 R396 E397P370-K376 HydrophobicContact CB-CB 3.88Å; P370-K376 HydrophobicContact CG-CB 3.92Å; P370-K376 HydrophobicContact CG-CG 4.23Å; S372-K376 WeakPolarHBondContact O-CB 3.02Å; S372-K376 PolarHBondContact O-N 3.21Å; R373-K376 PolarHBondContact O-N 3.06Å; K376-E378 VanDerWaalsContact C-N 3.32Å; K376-E378 PolarHBondContact O-N 2.82Å; K376-G379 PolarHBondContact O-N 2.98Å; K376-E380 WeakPolarHBondContact CE-OE1 3.37Å; K376-E380 VanDerWaalsContact CG-OE1 3.3Å; K376-E380 WeakPolarHBondContact CG-OE1 3.44Å; K376-E380 IonicContact NZ-OE1 3.88Å; K376-E380 PolarHBondContact NZ-OE1 3.04Å; K376-E380 WeakPolarHBondContact O-CG 3.33Å; K376-E380 PolarHBondContact O-N 2.76Å; K376-W395 HydrophobicContact CG-CZ2 4.36Å; K376-R396 PolarHBondContact NZ-O 2.65Å; K376-E397 VanDerWaalsContact CE-CD 3.42Å; K376-E397 VanDerWaalsContact CE-OE1 3.25Å; K376-E397 WeakPolarHBondContact CE-OE1 3.4Å
377K98.2Very high98.4Very high130 Ų13040.6 Ų40.657%0.56519%0.189SC*.Hα-helixtrans-59.3-42.8179.8-178.3175.1-177.7173.50111.7R373 P374 V375 R381R373-K377 VanDerWaalsContact O-CB 3.28Å; R373-K377 WeakPolarHBondContact O-CB 3.33Å; R373-K377 PolarHBondContact O-N 3.42Å; P374-K377 PolarHBondContact O-N 3.34Å; V375-K377 PolarHBondContact O-N 3.26Å; K377-R381 WeakPolarHBondContact O-CB 3.44Å; K377-R381 PolarHBondContact O-N 3.47Å
378E98.3Very high98.4Very high63 Ų6340.6 Ų40.629%0.29419%0.189SC..Hα-helixtrans-70.5-39.3177.7-175.158.1-168.700112.1L345 P374 V375 K376 E380 R381 L382L345-E378 HydrophobicContact CD1-CB 4.41Å; L345-E378 HydrophobicContact CD1-CG 4.15Å; L345-E378 HydrophobicContact CD2-CB 4.4Å; L345-E378 HydrophobicContact CD2-CG 3.51Å; L345-E378 HydrophobicContact CG-CG 4.48Å; P374-E378 WeakPolarHBondContact O-CB 3.39Å; P374-E378 PolarHBondContact O-N 2.89Å; V375-E378 PolarHBondContact O-N 3.43Å; K376-E378 VanDerWaalsContact C-N 3.32Å; K376-E378 PolarHBondContact O-N 2.82Å; E378-E380 PolarHBondContact O-N 3.25Å; E378-R381 VanDerWaalsContact CD-NE 3.29Å; E378-R381 WeakPolarHBondContact O-CB 3.37Å; E378-R381 PolarHBondContact O-N 2.95Å; E378-R381 IonicContact OE1-CZ 2.69Å; E378-R381 VanDerWaalsContact OE1-CZ 3.28Å; E378-R381 IonicContact OE1-NE 2.8Å; E378-R381 PolarHBondContact OE1-NE 3.03Å; E378-R381 VanDerWaalsContact OE1-NE 3.1Å; E378-R381 IonicContact OE1-NH2 2.69Å; E378-R381 PolarHBondContact OE1-NH2 2.8Å; E378-R381 WeakPolarHBondContact OE2-CD 3.26Å; E378-R381 IonicContact OE2-CZ 3.18Å; E378-R381 IonicContact OE2-NE 3.13Å; E378-R381 PolarHBondContact OE2-NE 2.79Å; E378-R381 IonicContact OE2-NH2 3.39Å; E378-L382 HydrophobicContact CG-CD1 4.25Å; E378-L382 WeakPolarHBondContact O-CG 3.29Å; E378-L382 PolarHBondContact O-N 2.97Å
379G98.7Very high98.4Very high0 Ų045.1 Ų45.10%021%0.211CC..Hα-helixtrans-59.8-43.7173.200000112.5V375 K376 L382 G383 L384V375-G379 PolarHBondContact O-N 3.35Å; K376-G379 PolarHBondContact O-N 2.98Å; G379-L382 CarbonylContact O-C 3.57Å; G379-L382 PolarHBondContact O-N 3.49Å; G379-G383 PolarHBondContact O-N 3.2Å; G379-L384 WeakPolarHBondContact O-CB 3.31Å; G379-L384 PolarHBondContact O-N 2.84Å
380E98.7Very high98.4Very high71 Ų7150.7 Ų50.733%0.33224%0.24SC..Hα-helixtrans-65.5-38.8174.9-72.6167.1-177.300112.1K376 E378 L382 G383 D385 W395K376-E380 WeakPolarHBondContact CE-OE1 3.37Å; K376-E380 VanDerWaalsContact CG-OE1 3.3Å; K376-E380 WeakPolarHBondContact CG-OE1 3.44Å; K376-E380 IonicContact NZ-OE1 3.88Å; K376-E380 PolarHBondContact NZ-OE1 3.04Å; K376-E380 WeakPolarHBondContact O-CG 3.33Å; K376-E380 PolarHBondContact O-N 2.76Å; E378-E380 PolarHBondContact O-N 3.25Å; E380-L382 VanDerWaalsContact C-N 3.29Å; E380-L382 PolarHBondContact O-N 2.99Å; E380-G383 PolarHBondContact O-N 3.21Å; E380-G383 VanDerWaalsContact O-N 3.13Å; E380-D385 HydrophobicContact CG-CB 3.83Å; E380-W395 HydrophobicContact CG-CZ2 4.5Å; E380-W395 PolarHBondContact OE1-NE1 3.25Å
381R98.6Very high98.4Very high162 Ų16250.7 Ų50.761%0.61124%0.241SC*.Hα-helixtrans-61.7-38.9174.5-167.3-165.469.972.3-2.4111.8K377 E378 G383K377-R381 WeakPolarHBondContact O-CB 3.44Å; K377-R381 PolarHBondContact O-N 3.47Å; E378-R381 VanDerWaalsContact CD-NE 3.29Å; E378-R381 WeakPolarHBondContact O-CB 3.37Å; E378-R381 PolarHBondContact O-N 2.95Å; E378-R381 IonicContact OE1-CZ 2.69Å; E378-R381 VanDerWaalsContact OE1-CZ 3.28Å; E378-R381 IonicContact OE1-NE 2.8Å; E378-R381 PolarHBondContact OE1-NE 3.03Å; E378-R381 VanDerWaalsContact OE1-NE 3.1Å; E378-R381 IonicContact OE1-NH2 2.69Å; E378-R381 PolarHBondContact OE1-NH2 2.8Å; E378-R381 WeakPolarHBondContact OE2-CD 3.26Å; E378-R381 IonicContact OE2-CZ 3.18Å; E378-R381 IonicContact OE2-NE 3.13Å; E378-R381 PolarHBondContact OE2-NE 2.79Å; E378-R381 IonicContact OE2-NH2 3.39Å; R381-G383 VanDerWaalsContact C-N 3.29Å
382L98.6Very high98.5Very high68 Ų6852.6 Ų52.636%0.35626%0.26SS..Hα-helixtrans-80.2-9.2177.2-68.8172.2000113.3L345 E378 G379 E380 L384L345-L382 HydrophobicContact CD1-CD1 4.2Å; L345-L382 HydrophobicContact CD2-CD1 4.18Å; E378-L382 HydrophobicContact CG-CD1 4.25Å; E378-L382 WeakPolarHBondContact O-CG 3.29Å; E378-L382 PolarHBondContact O-N 2.97Å; G379-L382 CarbonylContact O-C 3.57Å; G379-L382 PolarHBondContact O-N 3.49Å; E380-L382 VanDerWaalsContact C-N 3.29Å; E380-L382 PolarHBondContact O-N 2.99Å; L382-L384 HydrophobicContact CB-CD2 4.44Å; L382-L384 HydrophobicContact CB-CG 4.12Å
383G98.7Very high98.5Very high14 Ų1452.9 Ų52.914%0.14426%0.261CS..THydrogen-bonded Turntrans7819.6-178.500000114.4G379 E380 R381 D385 K386 I387G379-G383 PolarHBondContact O-N 3.2Å; E380-G383 PolarHBondContact O-N 3.21Å; E380-G383 VanDerWaalsContact O-N 3.13Å; R381-G383 VanDerWaalsContact C-N 3.29Å; G383-D385 VanDerWaalsContact C-N 3.32Å; G383-D385 WeakPolarHBondContact CA-OD1 3.43Å; G383-K386 PolarHBondContact O-N 3.03Å; G383-I387 WeakPolarHBondContact O-CG1 3.36Å; G383-I387 PolarHBondContact O-N 3.36Å
384L98.8Very high98.5Very high13 Ų1353.5 Ų53.57%0.06827%0.267CS..Hα-helixtrans-65.1-38.6176.6-55.3-174.6000111.2L345 L348 E349 A352 G379 L382 K386 I387 F388L345-L384 HydrophobicContact CD1-CD1 3.95Å; L348-L384 HydrophobicContact CB-CD1 4.15Å; E349-L384 HydrophobicContact CG-CD1 3.79Å; E349-L384 HydrophobicContact CG-CD2 4.34Å; A352-L384 HydrophobicContact CB-CD2 3.81Å; G379-L384 WeakPolarHBondContact O-CB 3.31Å; G379-L384 PolarHBondContact O-N 2.84Å; L382-L384 HydrophobicContact CB-CD2 4.44Å; L382-L384 HydrophobicContact CB-CG 4.12Å; L384-K386 VanDerWaalsContact C-N 3.29Å; L384-K386 PolarHBondContact O-N 3.42Å; L384-I387 WeakPolarHBondContact O-CB 3.41Å; L384-I387 PolarHBondContact O-N 2.88Å; L384-F388 HydrophobicContact CB-CD2 4.45Å; L384-F388 HydrophobicContact CB-CE2 4.39Å; L384-F388 WeakPolarHBondContact O-CD2 3.27Å; L384-F388 PolarHBondContact O-N 3.29Å
385D98.7Very high98.6Very high22 Ų2252.5 Ų52.512%0.11826%0.256CS..Hα-helixtrans-52.2-47.6174.465.9-43.1000111.7E380 G383 F388 M389 W395E380-D385 HydrophobicContact CG-CB 3.83Å; G383-D385 VanDerWaalsContact C-N 3.32Å; G383-D385 WeakPolarHBondContact CA-OD1 3.43Å; D385-F388 PolarHBondContact O-N 2.87Å; D385-M389 HydrophobicContact CB-CE 4.16Å; D385-M389 WeakPolarHBondContact O-CB 3.35Å; D385-M389 WeakPolarHBondContact O-CE 3.43Å; D385-M389 VanDerWaalsContact O-CG 3.29Å; D385-M389 WeakPolarHBondContact O-CG 3.41Å; D385-M389 PolarHBondContact O-N 3.1Å; D385-W395 HydrophobicContact CB-CD2 3.91Å; D385-W395 HydrophobicContact CB-CG 3.85Å; D385-W395 HydrophobicContact CB-CZ2 4.3Å
386K98.8Very high98.5Very high125 Ų12553 Ų5354%0.54326%0.257SS..Hα-helixtrans-65.6-43.4179-66.5167.4-172.8160.90111.4G383 L384 F388 M389 D390G383-K386 PolarHBondContact O-N 3.03Å; L384-K386 VanDerWaalsContact C-N 3.29Å; L384-K386 PolarHBondContact O-N 3.42Å; K386-F388 VanDerWaalsContact C-N 3.3Å; K386-F388 PolarHBondContact O-N 2.96Å; K386-M389 PolarHBondContact O-N 2.96Å; K386-D390 WeakPolarHBondContact O-CB 3.24Å; K386-D390 PolarHBondContact O-N 3.35Å
387I98.8Very high98.5Very high33 Ų3354.2 Ų54.217%0.16926%0.263CS..Hα-helixtrans-58.1-45.5176.7-70.2168.5000110.8A352 V355 K356 G383 L384 A391A352-I387 HydrophobicContact CB-CG2 4.07Å; A352-I387 WeakPolarHBondContact O-CG2 3.09Å; V355-I387 HydrophobicContact CG2-CG2 3.87Å; K356-I387 HydrophobicContact CB-CG2 3.91Å; K356-I387 HydrophobicContact CD-CD1 4.15Å; K356-I387 HydrophobicContact CG-CD1 4.44Å; K356-I387 HydrophobicContact CG-CG1 4.41Å; K356-I387 HydrophobicContact CG-CG2 4.36Å; G383-I387 WeakPolarHBondContact O-CG1 3.36Å; G383-I387 PolarHBondContact O-N 3.36Å; L384-I387 WeakPolarHBondContact O-CB 3.41Å; L384-I387 PolarHBondContact O-N 2.88Å; I387-A391 WeakPolarHBondContact O-CB 3.43Å; I387-A391 PolarHBondContact O-N 3.33Å; I387-A391 VanDerWaalsContact O-N 3.11Å
388F98.8Very high98.4Very high0 Ų048.1 Ų48.10%024%0.236CC..Hα-helixtrans-67.1-48.2178.4-78.2-61.3000112.1L348 A351 A352 V355 V368 L384 D385 K386 D390 A391 G392 F393 W395L348-F388 HydrophobicContact CB-CE2 4.48Å; L348-F388 WeakPolarHBondContact O-CZ 3.5Å; A351-F388 HydrophobicContact CB-CE1 4.04Å; A351-F388 HydrophobicContact CB-CZ 3.75Å; A352-F388 HydrophobicContact CB-CE2 3.95Å; A352-F388 HydrophobicContact CB-CZ 3.96Å; V355-F388 HydrophobicContact CG2-CD1 3.88Å; V355-F388 HydrophobicContact CG2-CE1 3.91Å; V368-F388 HydrophobicContact CG1-CD2 4.48Å; V368-F388 HydrophobicContact CG1-CE2 4.3Å; V368-F388 HydrophobicContact CG1-CZ 4.46Å; V368-F388 HydrophobicContact CG2-CD1 3.59Å; V368-F388 HydrophobicContact CG2-CD2 4.32Å; V368-F388 HydrophobicContact CG2-CE1 3.76Å; V368-F388 HydrophobicContact CG2-CE2 4.47Å; V368-F388 HydrophobicContact CG2-CG 3.9Å; V368-F388 HydrophobicContact CG2-CZ 4.21Å; L384-F388 HydrophobicContact CB-CD2 4.45Å; L384-F388 HydrophobicContact CB-CE2 4.39Å; L384-F388 WeakPolarHBondContact O-CD2 3.27Å; L384-F388 PolarHBondContact O-N 3.29Å; D385-F388 PolarHBondContact O-N 2.87Å; K386-F388 VanDerWaalsContact C-N 3.3Å; K386-F388 PolarHBondContact O-N 2.96Å; F388-D390 PolarHBondContact O-N 3.48Å; F388-A391 CarbonylContact O-C 3.4Å; F388-A391 PolarHBondContact O-N 3.22Å; F388-A391 VanDerWaalsContact O-N 3.15Å; F388-G392 PolarHBondContact O-N 3.29Å; F388-G392 VanDerWaalsContact O-N 3.11Å; F388-F393 HydrophobicContact CB-CB 3.98Å; F388-F393 HydrophobicContact CD1-CB 4.31Å; F388-F393 HydrophobicContact CD1-CD1 4.28Å; F388-F393 HydrophobicContact CD1-CD2 4.07Å; F388-F393 HydrophobicContact CD1-CE2 4.42Å; F388-F393 AromaticContact CD1-CG 3.99Å; F388-F393 HydrophobicContact CD1-CG 3.99Å; F388-F393 WeakPolarHBondContact O-CB 3.19Å; F388-F393 PolarHBondContact O-N 3.04Å; F388-W395 HydrophobicContact CB-CE3 4.4Å; F388-W395 AromaticContact CD2-CE3 3.79Å; F388-W395 HydrophobicContact CD2-CE3 3.79Å; F388-W395 AromaticContact CD2-CZ3 3.55Å; F388-W395 HydrophobicContact CD2-CZ3 3.55Å; F388-W395 AromaticContact CE2-CZ3 3.88Å; F388-W395 HydrophobicContact CE2-CZ3 3.88Å; F388-W395 HydrophobicContact CG-CE3 4.39Å
389M98.7Very high98.2Very high94 Ų9445.1 Ų45.146%0.46322%0.222SC..Hα-helixtrans-63.5-40.9179.2-71.7-174.2-65.500112.4D385 K386 A391 G392 W395D385-M389 HydrophobicContact CB-CE 4.16Å; D385-M389 WeakPolarHBondContact O-CB 3.35Å; D385-M389 WeakPolarHBondContact O-CE 3.43Å; D385-M389 VanDerWaalsContact O-CG 3.29Å; D385-M389 WeakPolarHBondContact O-CG 3.41Å; D385-M389 PolarHBondContact O-N 3.1Å; K386-M389 PolarHBondContact O-N 2.96Å; M389-A391 VanDerWaalsContact C-N 3.27Å; M389-A391 PolarHBondContact O-N 2.84Å; M389-G392 WeakPolarHBondContact O-CA 3.36Å; M389-G392 PolarHBondContact O-N 3.06Å; M389-W395 HydrophobicContact CG-CB 4Å; M389-W395 HydrophobicContact SD-CB 4.39Å
390D98.6Very high98Very high117 Ų11745.5 Ų45.563%0.62623%0.225SC*.Hα-helixtrans-61.4-38.8174.6-72.1-14.5000110.5H359 K386 F388 G392H359-D390 PolarHBondContact CE1-O 2.96Å; H359-D390 PolarHBondContact ND1-O 2.68Å; K386-D390 WeakPolarHBondContact O-CB 3.24Å; K386-D390 PolarHBondContact O-N 3.35Å; F388-D390 PolarHBondContact O-N 3.48Å; D390-G392 PolarHBondContact O-N 3.19Å
391A98.7Very high97.8Very high1 Ų142.2 Ų42.21%0.00821%0.21CC..Hα-helixtrans-71.2-10.3173.600000113.8V355 K358 H359 I360 I387 F388 M389 F393V355-A391 HydrophobicContact CB-CB 4.05Å; V355-A391 HydrophobicContact CG2-CB 4.19Å; K358-A391 VanDerWaalsContact O-CA 3.23Å; K358-A391 WeakPolarHBondContact O-CA 3.28Å; K358-A391 WeakPolarHBondContact O-CB 3.25Å; H359-A391 CarbonylContact C-O 3.6Å; H359-A391 WeakPolarHBondContact CA-O 3.32Å; I360-A391 PolarHBondContact N-O 3.01Å; I387-A391 WeakPolarHBondContact O-CB 3.43Å; I387-A391 PolarHBondContact O-N 3.33Å; I387-A391 VanDerWaalsContact O-N 3.11Å; F388-A391 CarbonylContact O-C 3.4Å; F388-A391 PolarHBondContact O-N 3.22Å; F388-A391 VanDerWaalsContact O-N 3.15Å; M389-A391 VanDerWaalsContact C-N 3.27Å; M389-A391 PolarHBondContact O-N 2.84Å; A391-F393 HydrophobicContact CB-CD2 4.01Å; A391-F393 HydrophobicContact CB-CE2 4.29Å
392G98.6Very high97.5Very high39 Ų3934.5 Ų34.540%0.40218%0.181SC..THydrogen-bonded Turntrans96.57.4179.100000114.8I360 F388 M389 D390I360-G392 VanDerWaalsContact CD1-O 3.26Å; I360-G392 WeakPolarHBondContact CD1-O 3.47Å; F388-G392 PolarHBondContact O-N 3.29Å; F388-G392 VanDerWaalsContact O-N 3.11Å; M389-G392 WeakPolarHBondContact O-CA 3.36Å; M389-G392 PolarHBondContact O-N 3.06Å; D390-G392 PolarHBondContact O-N 3.19Å
393F98.7Very high97.2Very high6 Ų631.3 Ų31.33%0.02616%0.164CC..  trans-74.6148.8172.7-72.9-110000111.3V335 I337 V355 I360 A366 V368 F388 A391 A447V335-F393 HydrophobicContact CG1-CE1 4.39Å; I337-F393 HydrophobicContact CD1-CE1 4.04Å; V355-F393 HydrophobicContact CB-CE2 4.19Å; V355-F393 HydrophobicContact CG1-CE2 3.7Å; V355-F393 HydrophobicContact CG1-CZ 3.9Å; I360-F393 HydrophobicContact CG2-CD2 3.55Å; I360-F393 HydrophobicContact CG2-CE2 3.29Å; I360-F393 HydrophobicContact CG2-CG 4.37Å; I360-F393 HydrophobicContact CG2-CZ 3.97Å; A366-F393 HydrophobicContact CB-CD1 3.29Å; A366-F393 HydrophobicContact CB-CD2 4.31Å; A366-F393 HydrophobicContact CB-CE1 3.41Å; A366-F393 VanDerWaalsContact CB-CE1 3.41Å; A366-F393 HydrophobicContact CB-CE2 4.37Å; A366-F393 HydrophobicContact CB-CG 3.8Å; A366-F393 HydrophobicContact CB-CZ 3.97Å; A366-F393 CarbonylContact O-C 3.5Å; A366-F393 VanDerWaalsContact O-CA 3.3Å; A366-F393 WeakPolarHBondContact O-CA 3.32Å; V368-F393 HydrophobicContact CG2-CB 4.19Å; V368-F393 HydrophobicContact CG2-CD1 3.49Å; V368-F393 VanDerWaalsContact CG2-CD1 3.49Å; V368-F393 HydrophobicContact CG2-CE1 4.12Å; V368-F393 HydrophobicContact CG2-CG 4.11Å; F388-F393 HydrophobicContact CB-CB 3.98Å; F388-F393 HydrophobicContact CD1-CB 4.31Å; F388-F393 HydrophobicContact CD1-CD1 4.28Å; F388-F393 HydrophobicContact CD1-CD2 4.07Å; F388-F393 HydrophobicContact CD1-CE2 4.42Å; F388-F393 AromaticContact CD1-CG 3.99Å; F388-F393 HydrophobicContact CD1-CG 3.99Å; F388-F393 WeakPolarHBondContact O-CB 3.19Å; F388-F393 PolarHBondContact O-N 3.04Å; A391-F393 HydrophobicContact CB-CD2 4.01Å; A391-F393 HydrophobicContact CB-CE2 4.29Å; F393-A447 HydrophobicContact CE1-CB 4.03Å; F393-A447 HydrophobicContact CE2-CB 4.07Å; F393-A447 HydrophobicContact CZ-CB 3.36Å
394E98.4Very high96.7Very high81 Ų8132.5 Ų32.538%0.37917%0.167SC..EExtended strand (participates in β ladder)trans-78.1120.7163.7-61.7179.8-152.900110.3A366 I367 V368 R396A366-E394 PolarHBondContact O-N 2.77Å; I367-E394 HydrophobicContact CB-CB 4.22Å; I367-E394 HydrophobicContact CG2-CB 3.87Å; I367-E394 HydrophobicContact CG2-CG 4.17Å; V368-E394 PolarHBondContact N-O 3.49Å; E394-R396 HydrophobicContact CB-CG 4.13Å; E394-R396 IonicContact OE1-NH2 3.36Å; E394-R396 IonicContact OE2-CZ 2.72Å; E394-R396 IonicContact OE2-NE 3.92Å; E394-R396 PolarHBondContact OE2-NE 2.89Å; E394-R396 IonicContact OE2-NH2 2.75Å; E394-R396 PolarHBondContact OE2-NH2 2.98Å
395W98.2Very high96.1Very high33 Ų3332.7 Ų32.713%0.12517%0.173CC..EExtended strand (participates in β ladder)trans-92106.5172-177.6-109.6000110.3L348 V368 P370 K376 E380 D385 F388 M389L348-W395 HydrophobicContact CD1-CH2 3.76Å; L348-W395 HydrophobicContact CD1-CZ3 4.18Å; V368-W395 HydrophobicContact CB-CE3 3.93Å; V368-W395 HydrophobicContact CB-CZ3 4.19Å; V368-W395 HydrophobicContact CG1-CE3 3.83Å; V368-W395 HydrophobicContact CG1-CZ3 3.56Å; P370-W395 HydrophobicContact CG-CH2 3.68Å; P370-W395 HydrophobicContact CG-CZ2 3.61Å; P370-W395 HydrophobicContact CG-CZ3 4.17Å; K376-W395 HydrophobicContact CG-CZ2 4.36Å; E380-W395 HydrophobicContact CG-CZ2 4.5Å; E380-W395 PolarHBondContact OE1-NE1 3.25Å; D385-W395 HydrophobicContact CB-CD2 3.91Å; D385-W395 HydrophobicContact CB-CG 3.85Å; D385-W395 HydrophobicContact CB-CZ2 4.3Å; F388-W395 HydrophobicContact CB-CE3 4.4Å; F388-W395 AromaticContact CD2-CE3 3.79Å; F388-W395 HydrophobicContact CD2-CE3 3.79Å; F388-W395 AromaticContact CD2-CZ3 3.55Å; F388-W395 HydrophobicContact CD2-CZ3 3.55Å; F388-W395 AromaticContact CE2-CZ3 3.88Å; F388-W395 HydrophobicContact CE2-CZ3 3.88Å; F388-W395 HydrophobicContact CG-CE3 4.39Å; M389-W395 HydrophobicContact CG-CB 4Å; M389-W395 HydrophobicContact SD-CB 4.39Å
396R97.6Very high95.6Very high23 Ų2334.9 Ų34.99%0.08718%0.183CC..  trans-102.2174.5-167.4-64-153.5179.5177.3-1113.8T68 V368 V369 P370 K376 E394 D409T68-R396 WeakPolarHBondContact O-CB 3.42Å; T68-R396 WeakPolarHBondContact OG1-CD 3.32Å; T68-R396 PolarHBondContact OG1-NH1 3.46Å; V368-R396 PolarHBondContact O-N 2.91Å; V369-R396 HydrophobicContact CG2-CB 3.96Å; V369-R396 HydrophobicContact CG2-CG 4.48Å; P370-R396 WeakPolarHBondContact CD-O 3.4Å; K376-R396 PolarHBondContact NZ-O 2.65Å; E394-R396 HydrophobicContact CB-CG 4.13Å; E394-R396 IonicContact OE1-NH2 3.36Å; E394-R396 IonicContact OE2-CZ 2.72Å; E394-R396 IonicContact OE2-NE 3.92Å; E394-R396 PolarHBondContact OE2-NE 2.89Å; E394-R396 IonicContact OE2-NH2 2.75Å; E394-R396 PolarHBondContact OE2-NH2 2.98Å; R396-D409 IonicContact CZ-OD1 3.41Å; R396-D409 IonicContact NH1-OD1 3.69Å; R396-D409 PolarHBondContact NH1-OD1 3.32Å; R396-D409 IonicContact NH1-OD2 3.83Å
397E97Very high95.3Very high44 Ų4429.1 Ų29.121%0.20616%0.158CC..  trans-81.7151.4170.4-73.5-73.5170.400111T68 I71 V369 R373 K376T68-E397 VanDerWaalsContact CB-O 3.23Å; T68-E397 WeakPolarHBondContact CB-O 3.4Å; T68-E397 VanDerWaalsContact CG2-O 3.24Å; T68-E397 WeakPolarHBondContact CG2-O 3.45Å; T68-E397 WeakPolarHBondContact O-CB 3.34Å; T68-E397 PolarHBondContact O-N 2.74Å; I71-E397 HydrophobicContact CG2-CB 3.47Å; I71-E397 VanDerWaalsContact CG2-CB 3.47Å; I71-E397 HydrophobicContact CG2-CG 3.78Å; V369-E397 WeakPolarHBondContact CG1-O 3.47Å; R373-E397 IonicContact CZ-OE2 3.72Å; R373-E397 IonicContact NH1-OE1 3.33Å; R373-E397 PolarHBondContact NH1-OE1 3.37Å; R373-E397 IonicContact NH1-OE2 2.68Å; R373-E397 PolarHBondContact NH1-OE2 2.78Å; K376-E397 VanDerWaalsContact CE-CD 3.42Å; K376-E397 VanDerWaalsContact CE-OE1 3.25Å; K376-E397 WeakPolarHBondContact CE-OE1 3.4Å
398P96.1Very high95Very high1 Ų131.8 Ų31.81%0.00618%0.177CC..  trans-71.2138.6-175.529.7-32.5000112P370 R373P370-P398 VanDerWaalsContact O-CA 3.24Å; P370-P398 WeakPolarHBondContact O-CA 3.46Å; P370-P398 WeakPolarHBondContact O-CB 3.4Å; R373-P398 HydrophobicContact CB-CG 4.33Å; R373-P398 HydrophobicContact CG-CG 3.39Å
399G93.7Very high94.8Very high0 Ų032.1 Ų32.10%018%0.179CC..SBendtrans-176.4169.1175.600000109.6I107 S401I107-G399 WeakPolarHBondContact CD1-O 3.26Å; G399-S401 PolarHBondContact O-N 3.46Å
400C94.2Very high94.7Very high9 Ų932 Ų326%0.06118%0.177CC..  trans-59.7-31.2175.8-166.90000111.1D63 C403D63-C400 WeakPolarHBondContact O-CB 3.38Å; D63-C400 PolarHBondContact O-N 3.28Å; C400-C403 WeakPolarHBondContact O-CB 3.48Å; C400-C403 PolarHBondContact O-N 3.48Å; C400-C403 VanDerWaalsContact O-N 3.12Å
401S95Very high94.6Very high1 Ų126.5 Ų26.51%0.00715%0.148CC..G310 helixtrans55.6-143.6173.2-166.90000112.1G399 C403 L404 G405 N407 D409G399-S401 PolarHBondContact O-N 3.46Å; S401-C403 PolarHBondContact O-N 2.96Å; S401-L404 PolarHBondContact O-N 3.05Å; S401-G405 PolarHBondContact O-N 3.09Å; S401-N407 VanDerWaalsContact CA-ND2 3.32Å; S401-N407 WeakPolarHBondContact CA-ND2 3.49Å; S401-D409 WeakPolarHBondContact CA-OD2 3.33Å; S401-D409 VanDerWaalsContact CB-OD2 3.3Å; S401-D409 WeakPolarHBondContact CB-OD2 3.4Å; S401-D409 PolarHBondContact OG-OD2 3.14Å
402M92.7Very high94.5Very high0 Ų029.8 Ų29.80%017%0.169CC..G310 helixtrans-64.7-2.2178.6-56.3-160.8-66.500113.2Y334 F336 I367 L404 D409 V411 Q429Y334-M402 HydrophobicContact CD1-CE 3.67Å; Y334-M402 HydrophobicContact CD1-SD 4.33Å; Y334-M402 HydrophobicContact CE1-CE 3.31Å; Y334-M402 HydrophobicContact CE1-SD 3.8Å; F336-M402 HydrophobicContact CB-CE 3.36Å; F336-M402 HydrophobicContact CD1-CB 4.27Å; F336-M402 HydrophobicContact CD1-CE 4.47Å; F336-M402 HydrophobicContact CD2-CB 4.33Å; F336-M402 HydrophobicContact CD2-CE 3.44Å; F336-M402 VanDerWaalsContact CD2-CE 3.44Å; F336-M402 HydrophobicContact CE1-CB 4.3Å; F336-M402 HydrophobicContact CE2-CB 4.37Å; F336-M402 HydrophobicContact CE2-CE 4.37Å; F336-M402 HydrophobicContact CG-CB 4.28Å; F336-M402 HydrophobicContact CG-CE 3.5Å; F336-M402 VanDerWaalsContact CG-CE 3.5Å; F336-M402 HydrophobicContact CZ-CB 4.35Å; I367-M402 HydrophobicContact CD1-CE 3.63Å; I367-M402 HydrophobicContact CD1-CG 4.45Å; I367-M402 HydrophobicContact CD1-SD 4.31Å; I367-M402 HydrophobicContact CG1-CE 3.94Å; M402-L404 PolarHBondContact O-N 3.47Å; M402-D409 HydrophobicContact CG-CB 3.51Å; M402-V411 HydrophobicContact CE-CG2 4.27Å; M402-V411 HydrophobicContact SD-CG2 3.68Å; M402-Q429 HydrophobicContact CB-CB 4.43Å; M402-Q429 WeakPolarHBondContact O-CG 3.43Å; M402-Q429 PolarHBondContact O-NE2 3.35Å
403C92.6Very high94.5Very high2 Ų234.5 Ų34.51%0.01418%0.181CC..G310 helixtrans-64.2-32.8172.6-172.10000112.3S339 C400 S401 S421 R428S339-C403 VanDerWaalsContact CB-SG 3.58Å; C400-C403 WeakPolarHBondContact O-CB 3.48Å; C400-C403 PolarHBondContact O-N 3.48Å; C400-C403 VanDerWaalsContact O-N 3.12Å; S401-C403 PolarHBondContact O-N 2.96Å; C403-S421 PolarHBondContact SG-OG 2.81Å; C403-R428 VanDerWaalsContact O-CZ 3.24Å; C403-R428 PolarHBondContact O-NE 3.31Å; C403-R428 PolarHBondContact O-NH2 2.98Å
404L88.4Confident94.4Very high38 Ų3835.6 Ų35.620%0.19919%0.193CC..THydrogen-bonded Turntrans-123.6-24.8177.9176.961.1000112.4H64 S401 M402 M406 R428H64-L404 HydrophobicContact CB-CD2 4.41Å; H64-L404 WeakPolarHBondContact CD2-CD2 3.46Å; S401-L404 PolarHBondContact O-N 3.05Å; M402-L404 PolarHBondContact O-N 3.47Å; L404-M406 HydrophobicContact CD2-CB 4.22Å; L404-M406 HydrophobicContact CD2-CG 3.8Å; L404-M406 HydrophobicContact CD2-SD 3.36Å; L404-M406 WeakPolarHBondContact CD2-SD 3.27Å; L404-M406 HydrophobicContact CG-CB 4.19Å; L404-M406 HydrophobicContact CG-CG 3.77Å; L404-M406 HydrophobicContact CG-SD 3.98Å; L404-M406 PolarHBondContact O-N 2.81Å; L404-R428 CarbonylContact C-O 3.55Å
405G85.7Confident94.4Very high18 Ų1833.6 Ų33.619%0.18619%0.187CC..  trans6429.4-179.900000113S401 H410S401-G405 PolarHBondContact O-N 3.09Å; G405-H410 PolarHBondContact O-CE1 3.21Å
406M89.1Confident94.4Very high68 Ų6833 Ų3334%0.33519%0.185SC..  trans-85.6-20.3170.6-87.9-177.975.100112.6V36 L404V36-M406 HydrophobicContact CG1-CE 4.27Å; V36-M406 HydrophobicContact CG2-CE 3.88Å; V36-M406 HydrophobicContact CG2-SD 4.32Å; L404-M406 HydrophobicContact CD2-CB 4.22Å; L404-M406 HydrophobicContact CD2-CG 3.8Å; L404-M406 HydrophobicContact CD2-SD 3.36Å; L404-M406 WeakPolarHBondContact CD2-SD 3.27Å; L404-M406 HydrophobicContact CG-CB 4.19Å; L404-M406 HydrophobicContact CG-CG 3.77Å; L404-M406 HydrophobicContact CG-SD 3.98Å; L404-M406 PolarHBondContact O-N 2.81Å
407N91.5Very high94.5Very high4 Ų431.9 Ų31.92%0.02118%0.181CC..SBendtrans-93.5178.4172.979.4-7.4000109.7V66 S401 D409 H410V66-N407 WeakPolarHBondContact O-CB 3.39Å; V66-N407 PolarHBondContact O-ND2 2.71Å; S401-N407 VanDerWaalsContact CA-ND2 3.32Å; S401-N407 WeakPolarHBondContact CA-ND2 3.49Å; N407-D409 PolarHBondContact ND2-OD2 3.39Å; N407-D409 PolarHBondContact O-N 3.36Å; N407-D409 VanDerWaalsContact OD1-CB 3.25Å; N407-D409 WeakPolarHBondContact OD1-CB 3.34Å; N407-D409 PolarHBondContact OD1-N 3.19Å; N407-D409 PolarHBondContact OD1-OD2 3.08Å; N407-H410 PolarHBondContact O-CE1 3.27Å; N407-H410 PolarHBondContact O-NE2 3.34Å
408P92.6Very high94.6Very high88 Ų8829.8 Ų29.857%0.57117%0.171SC*.SBendtrans-65.5-2-178.2-23.735.6000116.2P67 H410P67-P408 HydrophobicContact CB-CG 4.27Å; P67-P408 HydrophobicContact CG-CG 4.42Å; P408-H410 PolarHBondContact O-N 2.97Å
409D94.8Very high94.7Very high7 Ų729.7 Ų29.74%0.03717%0.171CC..  trans-81.7110.2-177.9-52.7-30.6000109.3T68 R396 S401 M402 N407T68-D409 WeakPolarHBondContact CB-OD2 3.36Å; T68-D409 WeakPolarHBondContact CG2-OD2 3.48Å; T68-D409 PolarHBondContact OG1-OD1 2.84Å; T68-D409 PolarHBondContact OG1-OD2 2.76Å; R396-D409 IonicContact CZ-OD1 3.41Å; R396-D409 IonicContact NH1-OD1 3.69Å; R396-D409 PolarHBondContact NH1-OD1 3.32Å; R396-D409 IonicContact NH1-OD2 3.83Å; S401-D409 WeakPolarHBondContact CA-OD2 3.33Å; S401-D409 VanDerWaalsContact CB-OD2 3.3Å; S401-D409 WeakPolarHBondContact CB-OD2 3.4Å; S401-D409 PolarHBondContact OG-OD2 3.14Å; M402-D409 HydrophobicContact CG-CB 3.51Å; N407-D409 PolarHBondContact ND2-OD2 3.39Å; N407-D409 PolarHBondContact O-N 3.36Å; N407-D409 VanDerWaalsContact OD1-CB 3.25Å; N407-D409 WeakPolarHBondContact OD1-CB 3.34Å; N407-D409 PolarHBondContact OD1-N 3.19Å; N407-D409 PolarHBondContact OD1-OD2 3.08Å
410H96Very high94.9Very high92 Ų9229.7 Ų29.743%0.42617%0.171SC..  trans-135.9141.2178.5-54.8-50.6000111.8G405 N407 P408 Q429G405-H410 PolarHBondContact O-CE1 3.21Å; N407-H410 PolarHBondContact O-CE1 3.27Å; N407-H410 PolarHBondContact O-NE2 3.34Å; P408-H410 PolarHBondContact O-N 2.97Å; H410-Q429 CarbonylContact C-O 3.58Å; H410-Q429 VanDerWaalsContact CA-O 3.3Å; H410-Q429 WeakPolarHBondContact CA-O 3.48Å
411V97Very high95.1Very high2 Ų229.3 Ų29.31%0.01217%0.168CC..PPolyproline II helixtrans-74.6132.4162.5177.80000107.8Y334 M402 V415 C417 Q429 A433Y334-V411 HydrophobicContact CD1-CG2 4.29Å; Y334-V411 HydrophobicContact CG-CG2 4.24Å; M402-V411 HydrophobicContact CE-CG2 4.27Å; M402-V411 HydrophobicContact SD-CG2 3.68Å; V411-V415 HydrophobicContact CG1-CB 3.93Å; V411-V415 HydrophobicContact CG1-CG1 4.12Å; V411-C417 HydrophobicContact CB-CB 4.48Å; V411-C417 HydrophobicContact CG1-CB 3.97Å; V411-C417 HydrophobicContact CG2-CB 3.71Å; V411-Q429 HydrophobicContact CB-CB 4.49Å; V411-Q429 HydrophobicContact CG2-CB 4Å; V411-Q429 PolarHBondContact N-O 2.92Å; V411-A433 HydrophobicContact CB-CB 3.62Å; V411-A433 HydrophobicContact CG1-CB 3.82Å
412P96.8Very high95.1Very high70 Ų7029.2 Ų29.246%0.45517%0.168SC..PPolyproline II helixtrans-62155.2177.4-21.332.2000112.9G414 V415P412-G414 PolarHBondContact O-N 3.12Å; P412-V415 HydrophobicContact CB-CB 4.47Å; P412-V415 HydrophobicContact CB-CG2 3.81Å; P412-V415 HydrophobicContact CG-CG2 4.27Å; P412-V415 WeakPolarHBondContact O-CB 3.37Å; P412-V415 PolarHBondContact O-N 3.12Å
413E97.7Very high95.3Very high138 Ų13831.1 Ų31.165%0.64518%0.175SC*.THydrogen-bonded Turntrans-56134.5177.9-178.1175.8-169.800111.8V415 F431E413-V415 PolarHBondContact O-N 3.13Å; E413-F431 WeakPolarHBondContact CA-O 3.4Å; E413-F431 HydrophobicContact CG-CD1 4.34Å; E413-F431 WeakPolarHBondContact OE1-CE1 3.46Å
414G97.7Very high95.5Very high28 Ų2831.1 Ų31.129%0.28918%0.175SC..THydrogen-bonded Turntrans74.8-2.6179.200000114.9P412 G432 R434P412-G414 PolarHBondContact O-N 3.12Å; G414-G432 PolarHBondContact N-O 3.43Å; G414-R434 PolarHBondContact O-NH1 3.41Å
415V98.3Very high95.8Very high39 Ų3933.5 Ų33.524%0.23618%0.183CC..  trans-86.3133.2-178.4177.10000111V411 P412 E413 R434V411-V415 HydrophobicContact CG1-CB 3.93Å; V411-V415 HydrophobicContact CG1-CG1 4.12Å; P412-V415 HydrophobicContact CB-CB 4.47Å; P412-V415 HydrophobicContact CB-CG2 3.81Å; P412-V415 HydrophobicContact CG-CG2 4.27Å; P412-V415 WeakPolarHBondContact O-CB 3.37Å; P412-V415 PolarHBondContact O-N 3.12Å; E413-V415 PolarHBondContact O-N 3.13Å; V415-R434 PolarHBondContact O-N 2.96Å
416H98.6Very high96.4Very high20 Ų2035.8 Ų35.89%0.09319%0.189CC..EExtended strand (participates in β ladder)trans-77.2128.9170.4-68.2-98.5000111.6M319 I330 L332 G333 Y334 R434 H436M319-H416 PolarHBondContact O-CE1 3.25Å; M319-H416 PolarHBondContact O-NE2 3.49Å; I330-H416 HydrophobicContact CG2-CB 3.84Å; I330-H416 WeakPolarHBondContact CG2-ND1 3.41Å; L332-H416 HydrophobicContact CD2-CB 3.98Å; G333-H416 PolarHBondContact N-O 2.79Å; G333-H416 VanDerWaalsContact N-O 3.08Å; Y334-H416 PolarHBondContact N-O 2.98Å; Y334-H416 VanDerWaalsContact N-O 3.08Å; H416-R434 CarbonylContact C-O 3.45Å; H416-R434 VanDerWaalsContact CA-O 3.32Å; H416-R434 WeakPolarHBondContact CA-O 3.45Å; H416-R434 VanDerWaalsContact NE2-CD 3.3Å; H416-R434 WeakPolarHBondContact NE2-CD 3.5Å; H416-R434 PolarHBondContact NE2-NH1 3.41Å; H416-R434 VanDerWaalsContact NE2-NH1 3.15Å; H416-H436 AromaticContact CE1-NE2 3.85Å; H416-H436 AromaticContact CG-NE2 3.88Å; H416-H436 AromaticContact ND1-CD2 3.87Å; H416-H436 AromaticContact ND1-CE1 3.9Å; H416-H436 AromaticContact ND1-NE2 2.91Å; H416-H436 PolarHBondContact ND1-NE2 3.49Å
417C98.6Very high96.6Very high0 Ų034.3 Ų34.30%019%0.191CC..EExtended strand (participates in β ladder)trans-121.8123.1-179179.60000110.9Y334 V411 Q429 R434 H436Y334-C417 VanDerWaalsContact O-CA 3.28Å; Y334-C417 WeakPolarHBondContact O-CA 3.37Å; V411-C417 HydrophobicContact CB-CB 4.48Å; V411-C417 HydrophobicContact CG1-CB 3.97Å; V411-C417 HydrophobicContact CG2-CB 3.71Å; C417-Q429 PolarHBondContact SG-OE1 3.26Å; C417-R434 PolarHBondContact N-O 2.94Å; C417-H436 PolarHBondContact O-N 3.18Å
418A98.7Very high96.8Very high0 Ų036.4 Ų36.40%020%0.199CC..EExtended strand (participates in β ladder)trans-84.3121.2163.900000109.3L332 Y334 V335 F336 F452L332-A418 HydrophobicContact CD1-CB 3.83Å; L332-A418 HydrophobicContact CD2-CB 4.21Å; Y334-A418 PolarHBondContact O-N 3.47Å; V335-A418 CarbonylContact C-O 3.58Å; V335-A418 WeakPolarHBondContact CA-O 3.14Å; V335-A418 HydrophobicContact CG2-CB 4.17Å; F336-A418 PolarHBondContact N-O 3.42Å; A418-F452 HydrophobicContact CB-CE1 3.58Å; A418-F452 HydrophobicContact CB-CZ 3.61Å
419S98.6Very high96.9Very high0 Ų032.2 Ų32.20%017%0.172CC..EExtended strand (participates in β ladder)trans-129.4134.2-167.9178.40000112.1F336 S421 Q429 H436 L437 C438F336-S419 WeakPolarHBondContact CD1-OG 3.3Å; S419-S421 PolarHBondContact O-N 3.36Å; S419-S421 VanDerWaalsContact OG-CB 3.23Å; S419-S421 WeakPolarHBondContact OG-CB 3.01Å; S419-S421 PolarHBondContact OG-N 2.93Å; S419-Q429 PolarHBondContact OG-NE2 3.05Å; S419-H436 PolarHBondContact N-O 3.38Å; S419-L437 WeakPolarHBondContact O-CA 3.19Å; S419-C438 PolarHBondContact O-N 3.45Å
420T98.6Very high96.9Very high0 Ų032.2 Ų32.20%017%0.173CC..  trans-86.38.3171.968.80000113.1K181 F336 I337 G338 N342 P440 A443K181-T420 PolarHBondContact NZ-O 3.49Å; F336-T420 PolarHBondContact O-N 3.5Å; F336-T420 PolarHBondContact O-OG1 3.31Å; I337-T420 WeakPolarHBondContact CA-OG1 3.36Å; I337-T420 HydrophobicContact CB-CG2 4.39Å; I337-T420 HydrophobicContact CG1-CG2 4.16Å; I337-T420 HydrophobicContact CG2-CG2 4.34Å; G338-T420 PolarHBondContact N-OG1 2.77Å; G338-T420 PolarHBondContact O-OG1 3.41Å; N342-T420 PolarHBondContact OD1-O 3.08Å; T420-P440 HydrophobicContact CG2-CB 4.3Å; T420-P440 HydrophobicContact CG2-CG 4.13Å; T420-A443 HydrophobicContact CG2-CB 3.67Å
421S97.4Very high96.9Very high0 Ų035.5 Ų35.50%019%0.187CC..SBendtrans-67.9-177172.6-171.20000112.2K181 C403 S419K181-S421 WeakPolarHBondContact CE-O 3.38Å; K181-S421 PolarHBondContact NZ-O 2.78Å; C403-S421 PolarHBondContact SG-OG 2.81Å; S419-S421 PolarHBondContact O-N 3.36Å; S419-S421 VanDerWaalsContact OG-CB 3.23Å; S419-S421 WeakPolarHBondContact OG-CB 3.01Å; S419-S421 PolarHBondContact OG-N 2.93Å
422N96.3Very high96.9Very high0 Ų036.2 Ų36.20%019%0.194CC..SBendtrans-107.9-15-179.350.422.1000113.6H130 N221 M222 E225 T341 L437H130-N422 PolarHBondContact CD2-ND2 3.4Å; H130-N422 PolarHBondContact CE1-ND2 3.23Å; H130-N422 VanDerWaalsContact NE2-CG 3.34Å; H130-N422 PolarHBondContact NE2-ND2 3.11Å; N221-N422 PolarHBondContact OD1-ND2 3.4Å; M222-N422 HydrophobicContact CE-CB 4.27Å; M222-N422 HydrophobicContact CG-CB 3.69Å; M222-N422 HydrophobicContact SD-CB 4.09Å; E225-N422 WeakPolarHBondContact CG-O 3.25Å; T341-N422 HydrophobicContact CG2-CB 4.35Å; T341-N422 WeakPolarHBondContact OG1-CB 3.35Å; T341-N422 PolarHBondContact OG1-ND2 2.93Å; N422-L437 VanDerWaalsContact C-CD1 3.48Å; N422-L437 WeakPolarHBondContact O-CD1 3.39Å
423R95.6Very high96.9Very high40 Ų4033 Ų3315%0.15117%0.173CC..  trans-128.7133-176.4-70.8177.7176.3168.512.9112.6S129 H130 E225 F425 R428S129-R423 PolarHBondContact OG-NH2 3.17Å; H130-R423 PolarHBondContact CE1-NH2 3.49Å; H130-R423 PolarHBondContact NE2-NH2 3.47Å; E225-R423 HydrophobicContact CG-CG 4.27Å; E225-R423 IonicContact OE1-CZ 3.83Å; E225-R423 VanDerWaalsContact OE1-CZ 3.29Å; E225-R423 IonicContact OE1-NE 2.95Å; E225-R423 PolarHBondContact OE1-NE 2.81Å; E225-R423 IonicContact OE1-NH2 3.7Å; E225-R423 PolarHBondContact OE1-NH2 3.1Å; R423-F425 HydrophobicContact CB-CD2 4.01Å; R423-F425 HydrophobicContact CB-CE2 4.11Å; R423-F425 HydrophobicContact CG-CD2 4.11Å; R423-F425 HydrophobicContact CG-CE2 3.7Å; R423-F425 HydrophobicContact CG-CZ 4.5Å; R423-R428 HydrophobicContact CB-CG 4.15Å
424N96.8Very high97Very high2 Ų228.4 Ų28.41%0.01115%0.15CC..  trans-122.424.8177.159-34.3000113.1T289 G291 T292 N293 T435 L437T289-N424 PolarHBondContact OG1-ND2 2.88Å; T289-N424 VanDerWaalsContact OG1-ND2 3.1Å; G291-N424 PolarHBondContact O-ND2 3.18Å; T292-N424 CarbonylContact C-O 3.43Å; T292-N424 WeakPolarHBondContact CA-O 3.3Å; T292-N424 CarbonylContact O-C 3.46Å; T292-N424 VanDerWaalsContact O-O 3.11Å; N293-N424 WeakPolarHBondContact CA-OD1 3.34Å; N293-N424 PolarHBondContact N-ND2 3.44Å; N293-N424 PolarHBondContact O-ND2 2.93Å; N293-N424 VanDerWaalsContact O-ND2 3.1Å; N293-N424 PolarHBondContact O-OD1 2.74Å; N424-T435 HydrophobicContact CB-CG2 3.95Å; N424-T435 VanDerWaalsContact CB-O 3.28Å; N424-T435 WeakPolarHBondContact CB-O 3.31Å; N424-L437 HydrophobicContact CB-CD1 4.31Å; N424-L437 HydrophobicContact CB-CD2 4.02Å; N424-L437 HydrophobicContact CB-CG 3.9Å
425F96.1Very high97Very high88 Ų8827.1 Ų27.139%0.38614%0.137SC..  trans-56.1150.7174-55-53.9000112T292 N293 R423 G427 R428T292-F425 WeakPolarHBondContact O-CA 3.46Å; T292-F425 WeakPolarHBondContact O-CD1 3.45Å; T292-F425 PolarHBondContact O-N 2.85Å; N293-F425 HydrophobicContact CB-CD1 4.22Å; N293-F425 HydrophobicContact CB-CE1 3.88Å; R423-F425 HydrophobicContact CB-CD2 4.01Å; R423-F425 HydrophobicContact CB-CE2 4.11Å; R423-F425 HydrophobicContact CG-CD2 4.11Å; R423-F425 HydrophobicContact CG-CE2 3.7Å; R423-F425 HydrophobicContact CG-CZ 4.5Å; F425-G427 PolarHBondContact O-N 2.92Å; F425-R428 HydrophobicContact CB-CB 4.33Å; F425-R428 WeakPolarHBondContact O-CB 3.41Å; F425-R428 PolarHBondContact O-N 3.43Å
426E96.8Very high97Very high66 Ų6625.3 Ų25.331%0.30813%0.125SC..THydrogen-bonded Turntrans-52.4131.4176.9-61-179.7-169.200111T292 R314 Y318 R428T292-E426 HydrophobicContact CG2-CG 3.8Å; R314-E426 IonicContact CZ-OE1 3.45Å; R314-E426 IonicContact CZ-OE2 2.72Å; R314-E426 IonicContact NE-OE1 2.71Å; R314-E426 PolarHBondContact NE-OE1 3.3Å; R314-E426 IonicContact NE-OE2 2.8Å; R314-E426 PolarHBondContact NE-OE2 3.02Å; R314-E426 IonicContact NH2-OE1 2.82Å; R314-E426 PolarHBondContact NH2-OE1 3.07Å; R314-E426 IonicContact NH2-OE2 3.8Å; R314-E426 PolarHBondContact NH2-OE2 3.08Å; Y318-E426 HydrophobicContact CD1-CG 4.06Å; Y318-E426 HydrophobicContact CD2-CB 4.14Å; Y318-E426 HydrophobicContact CD2-CG 3.62Å; Y318-E426 HydrophobicContact CE1-CB 4.42Å; Y318-E426 HydrophobicContact CE1-CG 4.1Å; Y318-E426 HydrophobicContact CE2-CB 3.65Å; Y318-E426 HydrophobicContact CE2-CG 3.65Å; Y318-E426 HydrophobicContact CG-CG 3.84Å; E426-R428 PolarHBondContact O-N 3.1Å
427G95Very high97Very high36 Ų3624.3 Ų24.337%0.37112%0.121SC..THydrogen-bonded Turntrans75.8-4.7-178.600000115.9Y318 F425 Q429 G430Y318-G427 PolarHBondContact OH-N 2.76Å; F425-G427 PolarHBondContact O-N 2.92Å; G427-Q429 PolarHBondContact O-N 3.31Å; G427-G430 CarbonylContact C-O 3.52Å; G427-G430 VanDerWaalsContact CA-O 3.26Å; G427-G430 WeakPolarHBondContact CA-O 3.42Å; G427-G430 CarbonylContact O-C 3.43Å; G427-G430 PolarHBondContact O-N 3.07Å
428R94.5Very high97Very high49 Ų4924.3 Ų24.319%0.18512%0.121CC..THydrogen-bonded Turntrans-62-42.2-169.9-179.960.7179.2-169.17.8114.4C403 L404 R423 F425 E426C403-R428 VanDerWaalsContact O-CZ 3.24Å; C403-R428 PolarHBondContact O-NE 3.31Å; C403-R428 PolarHBondContact O-NH2 2.98Å; L404-R428 CarbonylContact C-O 3.55Å; R423-R428 HydrophobicContact CB-CG 4.15Å; F425-R428 HydrophobicContact CB-CB 4.33Å; F425-R428 WeakPolarHBondContact O-CB 3.41Å; F425-R428 PolarHBondContact O-N 3.43Å; E426-R428 PolarHBondContact O-N 3.1Å
429Q95.7Very high97Very high0 Ų024.3 Ų24.30%012%0.121CC..THydrogen-bonded Turntrans-99.111.9179.1-55.7-149.8-62.800112.5M402 H410 V411 C417 S419 G427 A433 T435M402-Q429 HydrophobicContact CB-CB 4.43Å; M402-Q429 WeakPolarHBondContact O-CG 3.43Å; M402-Q429 PolarHBondContact O-NE2 3.35Å; H410-Q429 CarbonylContact C-O 3.58Å; H410-Q429 VanDerWaalsContact CA-O 3.3Å; H410-Q429 WeakPolarHBondContact CA-O 3.48Å; V411-Q429 HydrophobicContact CB-CB 4.49Å; V411-Q429 HydrophobicContact CG2-CB 4Å; V411-Q429 PolarHBondContact N-O 2.92Å; C417-Q429 PolarHBondContact SG-OE1 3.26Å; S419-Q429 PolarHBondContact OG-NE2 3.05Å; G427-Q429 PolarHBondContact O-N 3.31Å; Q429-A433 HydrophobicContact CB-CB 4.3Å; Q429-T435 HydrophobicContact CG-CG2 3.99Å; Q429-T435 WeakPolarHBondContact CG-OG1 3.46Å; Q429-T435 VanDerWaalsContact OE1-CG2 3.22Å; Q429-T435 PolarHBondContact OE1-OG1 3.41Å
430G95Very high97Very high7 Ų724.4 Ų24.47%0.07212%0.122CC..SBendtrans134.2150.2-169.100000111.1G427 G432 A433G427-G430 CarbonylContact C-O 3.52Å; G427-G430 VanDerWaalsContact CA-O 3.26Å; G427-G430 WeakPolarHBondContact CA-O 3.42Å; G427-G430 CarbonylContact O-C 3.43Å; G427-G430 PolarHBondContact O-N 3.07Å; G430-G432 PolarHBondContact O-N 3.25Å; G430-A433 VanDerWaalsContact O-CB 3.24Å; G430-A433 WeakPolarHBondContact O-CB 3.37Å; G430-A433 PolarHBondContact O-N 3.28Å; G430-A433 VanDerWaalsContact O-N 3.11Å
431F95.3Very high97Very high161 Ų16124.4 Ų24.471%0.70612%0.122SC*.THydrogen-bonded Turntrans-58.7123.7179.3179.8-97.1000110.9E413 A433E413-F431 WeakPolarHBondContact CA-O 3.4Å; E413-F431 HydrophobicContact CG-CD1 4.34Å; E413-F431 WeakPolarHBondContact OE1-CE1 3.46Å; F431-A433 PolarHBondContact O-N 3.43Å
432G96.8Very high97Very high16 Ų1624.4 Ų24.417%0.16512%0.122CC..THydrogen-bonded Turntrans67.211-179.200000115.3Y318 G414 G430Y318-G432 WeakPolarHBondContact OH-CA 3.3Å; G414-G432 PolarHBondContact N-O 3.43Å; G430-G432 PolarHBondContact O-N 3.25Å
433A97.7Very high97.1Very high2 Ų224.4 Ų24.42%0.01712%0.122CC..  trans-65.7134.7174.200000111.2Y318 V411 Q429 G430 F431Y318-A433 VanDerWaalsContact CE1-O 3.26Å; Y318-A433 WeakPolarHBondContact CE1-O 3.39Å; Y318-A433 PolarHBondContact OH-N 3.18Å; Y318-A433 PolarHBondContact OH-O 3.39Å; V411-A433 HydrophobicContact CB-CB 3.62Å; V411-A433 HydrophobicContact CG1-CB 3.82Å; Q429-A433 HydrophobicContact CB-CB 4.3Å; G430-A433 VanDerWaalsContact O-CB 3.24Å; G430-A433 WeakPolarHBondContact O-CB 3.37Å; G430-A433 PolarHBondContact O-N 3.28Å; G430-A433 VanDerWaalsContact O-N 3.11Å; F431-A433 PolarHBondContact O-N 3.43Å
434R98.2Very high97.3Very high42 Ų4222.5 Ų22.516%0.15812%0.115CC..EExtended strand (participates in β ladder)trans-102.695.7179.8-60.6172.5-177.11681.2109.3Y318 M319 D320 G414 V415 H416 C417Y318-R434 PolarHBondContact O-NE 2.93Å; M319-R434 HydrophobicContact CE-CB 3.93Å; M319-R434 WeakPolarHBondContact O-CD 3.1Å; M319-R434 HydrophobicContact SD-CB 3.93Å; M319-R434 HydrophobicContact SD-CG 4.35Å; D320-R434 IonicContact OD2-CZ 2.76Å; D320-R434 VanDerWaalsContact OD2-CZ 3.24Å; D320-R434 IonicContact OD2-NH1 3.36Å; D320-R434 PolarHBondContact OD2-NH1 2.77Å; D320-R434 IonicContact OD2-NH2 3.24Å; D320-R434 PolarHBondContact OD2-NH2 3.31Å; G414-R434 PolarHBondContact O-NH1 3.41Å; V415-R434 PolarHBondContact O-N 2.96Å; H416-R434 CarbonylContact C-O 3.45Å; H416-R434 VanDerWaalsContact CA-O 3.32Å; H416-R434 WeakPolarHBondContact CA-O 3.45Å; H416-R434 VanDerWaalsContact NE2-CD 3.3Å; H416-R434 WeakPolarHBondContact NE2-CD 3.5Å; H416-R434 PolarHBondContact NE2-NH1 3.41Å; H416-R434 VanDerWaalsContact NE2-NH1 3.15Å; C417-R434 PolarHBondContact N-O 2.94Å
435T98.3Very high97.4Very high2 Ų222.5 Ų22.51%0.01212%0.115CC..EExtended strand (participates in β ladder)trans-99.8132.6-168.6-570000112.3N424 Q429 L437N424-T435 HydrophobicContact CB-CG2 3.95Å; N424-T435 VanDerWaalsContact CB-O 3.28Å; N424-T435 WeakPolarHBondContact CB-O 3.31Å; Q429-T435 HydrophobicContact CG-CG2 3.99Å; Q429-T435 WeakPolarHBondContact CG-OG1 3.46Å; Q429-T435 VanDerWaalsContact OE1-CG2 3.22Å; Q429-T435 PolarHBondContact OE1-OG1 3.41Å; T435-L437 HydrophobicContact CG2-CD2 4.13Å
436H98.7Very high97.5Very high0 Ų018.3 Ų18.30%010%0.096CC..EExtended strand (participates in β ladder)trans-118.6116177.4-60.6-76.9000109.6V288 T289 M319 H416 C417 S419 F452V288-H436 HydrophobicContact CG1-CB 4.12Å; T289-H436 PolarHBondContact O-ND1 2.94Å; T289-H436 WeakPolarHBondContact OG1-CA 3.13Å; M319-H436 WeakPolarHBondContact CE-CE1 3.11Å; M319-H436 WeakPolarHBondContact CE-NE2 3.21Å; H416-H436 AromaticContact CE1-NE2 3.85Å; H416-H436 AromaticContact CG-NE2 3.88Å; H416-H436 AromaticContact ND1-CD2 3.87Å; H416-H436 AromaticContact ND1-CE1 3.9Å; H416-H436 AromaticContact ND1-NE2 2.91Å; H416-H436 PolarHBondContact ND1-NE2 3.49Å; C417-H436 PolarHBondContact O-N 3.18Å; S419-H436 PolarHBondContact N-O 3.38Å; H436-F452 HydrophobicContact CB-CE2 4Å; H436-F452 HydrophobicContact CB-CZ 3.54Å
437L98.8Very high97.5Very high0 Ų015.2 Ų15.20%08%0.082CC..EExtended strand (participates in β ladder)trans-79.6133.5179.8-51.7-179.3000110L185 V288 T289 P294 S419 N422 N424 T435L185-L437 HydrophobicContact CD2-CB 4.3Å; L185-L437 HydrophobicContact CD2-CD1 4.45Å; V288-L437 WeakPolarHBondContact CA-O 3.26Å; T289-L437 HydrophobicContact CG2-CB 3.84Å; T289-L437 HydrophobicContact CG2-CD1 4.23Å; T289-L437 HydrophobicContact CG2-CG 4.16Å; T289-L437 PolarHBondContact N-O 3.07Å; T289-L437 VanDerWaalsContact N-O 3.15Å; T289-L437 PolarHBondContact OG1-N 3.14Å; P294-L437 HydrophobicContact CB-CD1 4.3Å; P294-L437 HydrophobicContact CG-CD1 4Å; S419-L437 WeakPolarHBondContact O-CA 3.19Å; N422-L437 VanDerWaalsContact C-CD1 3.48Å; N422-L437 WeakPolarHBondContact O-CD1 3.39Å; N424-L437 HydrophobicContact CB-CD1 4.31Å; N424-L437 HydrophobicContact CB-CD2 4.02Å; N424-L437 HydrophobicContact CB-CG 3.9Å; T435-L437 HydrophobicContact CG2-CD2 4.13Å
438C98.7Very high97.7Very high0 Ų015.4 Ų15.40%07%0.074CC..  trans-154.3177.1177.161.30000111.6K181 V288 S419 M442 F452K181-C438 PolarHBondContact NZ-O 3.04Å; K181-C438 VanDerWaalsContact NZ-O 3.12Å; V288-C438 HydrophobicContact CG2-CB 4.37Å; S419-C438 PolarHBondContact O-N 3.45Å; C438-M442 HydrophobicContact CB-CB 3.82Å; C438-M442 HydrophobicContact CB-CG 3.68Å; C438-F452 HydrophobicContact CB-CE1 4.49Å
439S98.5Very high97.8Very high0 Ų014.9 Ų14.90%08%0.08CC..  trans-74.2159.4174.267.60000112.2A441 M442 A443S439-A441 PolarHBondContact O-N 3.34Å; S439-M442 PolarHBondContact O-N 3.3Å; S439-M442 VanDerWaalsContact O-N 3.12Å; S439-M442 PolarHBondContact OG-N 2.73Å; S439-A443 PolarHBondContact O-N 2.9Å
440P98.4Very high98Very high2 Ų215.3 Ų15.31%0.0138%0.084CC..Hα-helixtrans-55.4-36173.8-29.238.2000113.8N342 D347 T420 A444N342-P440 HydrophobicContact CB-CG 3.66Å; D347-P440 HydrophobicContact CB-CB 4.43Å; D347-P440 HydrophobicContact CB-CG 4Å; T420-P440 HydrophobicContact CG2-CB 4.3Å; T420-P440 HydrophobicContact CG2-CG 4.13Å; P440-A444 WeakPolarHBondContact O-CB 3.38Å; P440-A444 PolarHBondContact O-N 3.32Å
441A98.2Very high98.1Very high0 Ų019.4 Ų19.40%010%0.1CC..Hα-helixtrans-64.4-45.2176.400000112Y179 L350 I354 S439 A444 A445 V461Y179-A441 HydrophobicContact CD2-CB 4.01Å; Y179-A441 HydrophobicContact CE2-CB 3.32Å; L350-A441 HydrophobicContact CD2-CB 4.14Å; L350-A441 HydrophobicContact CG-CB 4.33Å; I354-A441 VanDerWaalsContact CD1-CA 3.45Å; I354-A441 HydrophobicContact CD1-CB 3.6Å; S439-A441 PolarHBondContact O-N 3.34Å; A441-A444 PolarHBondContact O-N 3.24Å; A441-A445 VanDerWaalsContact O-CB 3.26Å; A441-A445 WeakPolarHBondContact O-CB 3.13Å; A441-A445 PolarHBondContact O-N 3.26Å; A441-V461 HydrophobicContact CB-CG1 4.43Å
442M98.5Very high98.2Very high0 Ų011.8 Ų11.80%07%0.067CC..Hα-helixtrans-64.4-46.3177.1-178.260.476.300111.6P286 V288 F300 C438 S439 A444 A445 A446 F452 I453 V455P286-M442 HydrophobicContact CB-CE 3.72Å; V288-M442 HydrophobicContact CG2-CE 4.28Å; V288-M442 HydrophobicContact CG2-CG 4.13Å; F300-M442 HydrophobicContact CB-CE 4.32Å; F300-M442 HydrophobicContact CD2-CE 3.7Å; F300-M442 HydrophobicContact CE2-CE 4.43Å; F300-M442 HydrophobicContact CG-CE 4.14Å; C438-M442 HydrophobicContact CB-CB 3.82Å; C438-M442 HydrophobicContact CB-CG 3.68Å; S439-M442 PolarHBondContact O-N 3.3Å; S439-M442 VanDerWaalsContact O-N 3.12Å; S439-M442 PolarHBondContact OG-N 2.73Å; M442-A444 PolarHBondContact O-N 3.09Å; M442-A445 PolarHBondContact O-N 3.01Å; M442-A446 WeakPolarHBondContact O-CB 3.47Å; M442-A446 PolarHBondContact O-N 2.88Å; M442-F452 HydrophobicContact CG-CD1 3.76Å; M442-F452 HydrophobicContact CG-CE1 4.13Å; M442-F452 HydrophobicContact SD-CB 4.36Å; M442-F452 HydrophobicContact SD-CD1 3.81Å; M442-I453 WeakPolarHBondContact CE-O 3.48Å; M442-V455 HydrophobicContact CB-CG1 4.26Å; M442-V455 HydrophobicContact CE-CG1 4.02Å; M442-V455 HydrophobicContact CE-CG2 4.18Å; M442-V455 HydrophobicContact SD-CG1 3.96Å
443A98.7Very high98.3Very high0 Ų013.4 Ų13.40%07%0.071CC..Hα-helixtrans-59.6-45.9177.100000112V335 I337 T420 S439 A446 A447V335-A443 HydrophobicContact CG1-CB 4.1Å; V335-A443 WeakPolarHBondContact CG1-O 3.26Å; I337-A443 HydrophobicContact CD1-CB 4.33Å; I337-A443 HydrophobicContact CG1-CB 3.91Å; T420-A443 HydrophobicContact CG2-CB 3.67Å; S439-A443 PolarHBondContact O-N 2.9Å; A443-A446 PolarHBondContact O-N 3.2Å; A443-A447 PolarHBondContact O-N 3.12Å
444A98.6Very high98.2Very high0 Ų014.7 Ų14.70%08%0.078CC..Hα-helixtrans-62.6-45.9177.900000112.3I337 A351 I354 V355 P440 A441 M442 A446 A447 I448I337-A444 HydrophobicContact CD1-CB 4.06Å; A351-A444 HydrophobicContact CB-CB 3.87Å; I354-A444 HydrophobicContact CB-CB 4.15Å; I354-A444 HydrophobicContact CD1-CB 4.29Å; I354-A444 HydrophobicContact CG2-CB 4.05Å; V355-A444 HydrophobicContact CG1-CB 3.93Å; P440-A444 WeakPolarHBondContact O-CB 3.38Å; P440-A444 PolarHBondContact O-N 3.32Å; A441-A444 PolarHBondContact O-N 3.24Å; M442-A444 PolarHBondContact O-N 3.09Å; A444-A446 VanDerWaalsContact C-N 3.34Å; A444-A447 PolarHBondContact O-N 2.91Å; A444-I448 PolarHBondContact O-N 2.64Å
445A98.3Very high98.1Very high2 Ų212.7 Ų12.72%0.0177%0.07CC..Hα-helixtrans-62.4-42.7176.600000112I354 A441 M442 A447 I448 A449 I453 V455 L458I354-A445 HydrophobicContact CG2-CB 4.27Å; A441-A445 VanDerWaalsContact O-CB 3.26Å; A441-A445 WeakPolarHBondContact O-CB 3.13Å; A441-A445 PolarHBondContact O-N 3.26Å; M442-A445 PolarHBondContact O-N 3.01Å; A445-A447 VanDerWaalsContact C-N 3.33Å; A445-A447 PolarHBondContact O-N 3.28Å; A445-I448 PolarHBondContact O-N 3.32Å; A445-A449 PolarHBondContact O-N 2.9Å; A445-A449 VanDerWaalsContact O-N 3.15Å; A445-I453 HydrophobicContact CB-CD1 4.01Å; A445-I453 HydrophobicContact CB-CG1 3.87Å; A445-V455 HydrophobicContact CB-CG1 3.64Å; A445-L458 HydrophobicContact CB-CD1 3.65Å
446A98.4Very high98Very high0 Ų016.6 Ų16.60%09%0.085CC..Hα-helixtrans-67.4-33.4-179.700000112.5L332 M442 A443 A444 I448 A449 G450 K451 F452L332-A446 HydrophobicContact CD1-CB 3.58Å; M442-A446 WeakPolarHBondContact O-CB 3.47Å; M442-A446 PolarHBondContact O-N 2.88Å; A443-A446 PolarHBondContact O-N 3.2Å; A444-A446 VanDerWaalsContact C-N 3.34Å; A446-I448 VanDerWaalsContact C-N 3.31Å; A446-I448 PolarHBondContact O-N 3.34Å; A446-A449 PolarHBondContact O-N 3.36Å; A446-G450 WeakPolarHBondContact O-CA 3.4Å; A446-G450 PolarHBondContact O-N 2.89Å; A446-K451 VanDerWaalsContact CA-O 3.24Å; A446-K451 WeakPolarHBondContact CA-O 3.31Å; A446-K451 WeakPolarHBondContact CB-O 3.44Å; A446-K451 PolarHBondContact O-N 2.73Å; A446-F452 HydrophobicContact CB-CD1 4.13Å; A446-F452 HydrophobicContact CB-CE1 4.49Å
447A98.6Very high97.8Very high0 Ų023.7 Ų23.70%012%0.118CC..Hα-helixtrans-60.5-40173.800000112.9V335 I360 S361 L364 A366 F393 A443 A444 A445V335-A447 HydrophobicContact CB-CB 4.14Å; V335-A447 HydrophobicContact CG1-CB 4.11Å; V335-A447 HydrophobicContact CG2-CB 3.83Å; I360-A447 CarbonylContact C-O 3.59Å; I360-A447 VanDerWaalsContact CA-O 3.29Å; I360-A447 WeakPolarHBondContact CA-O 3.45Å; I360-A447 HydrophobicContact CG2-CB 4Å; S361-A447 PolarHBondContact N-O 3.49Å; L364-A447 HydrophobicContact CD2-CB 4.34Å; A366-A447 HydrophobicContact CB-CB 4.29Å; F393-A447 HydrophobicContact CE1-CB 4.03Å; F393-A447 HydrophobicContact CE2-CB 4.07Å; F393-A447 HydrophobicContact CZ-CB 3.36Å; A443-A447 PolarHBondContact O-N 3.12Å; A444-A447 PolarHBondContact O-N 2.91Å; A445-A447 VanDerWaalsContact C-N 3.33Å; A445-A447 PolarHBondContact O-N 3.28Å
448I98.1Very high97.6Very high41 Ų4125 Ų2521%0.2113%0.125CC..Hα-helixtrans-70.1-42.1177.6-56.9-54.2000110.9V355 K358 H359 I360 A444 A445 A446V355-I448 HydrophobicContact CB-CD1 4.08Å; V355-I448 HydrophobicContact CG1-CD1 4.04Å; V355-I448 HydrophobicContact CG1-CG1 4.18Å; K358-I448 HydrophobicContact CB-CD1 3.83Å; K358-I448 HydrophobicContact CB-CG1 4.26Å; K358-I448 HydrophobicContact CB-CG2 4.08Å; K358-I448 HydrophobicContact CD-CG1 4.43Å; K358-I448 HydrophobicContact CD-CG2 4.14Å; H359-I448 WeakPolarHBondContact O-CD1 3.46Å; I360-I448 HydrophobicContact CG2-CD1 4.47Å; A444-I448 PolarHBondContact O-N 2.64Å; A445-I448 PolarHBondContact O-N 3.32Å; A446-I448 VanDerWaalsContact C-N 3.31Å; A446-I448 PolarHBondContact O-N 3.34Å
449A97.6Very high97.2Very high38 Ų3829.8 Ų29.831%0.31416%0.158SC..Hα-helixtrans-82.9-20.9-174.800000114.6A445 A446 K451 I453A445-A449 PolarHBondContact O-N 2.9Å; A445-A449 VanDerWaalsContact O-N 3.15Å; A446-A449 PolarHBondContact O-N 3.36Å; A449-K451 HydrophobicContact CB-CG 4.4Å; A449-K451 PolarHBondContact O-N 3.38Å; A449-I453 HydrophobicContact CB-CD1 4.33Å; A449-I453 HydrophobicContact CB-CG1 4.49Å; A449-I453 HydrophobicContact CB-CG2 3.48Å; A449-I453 VanDerWaalsContact CB-CG2 3.48Å
450G97.9Very high96.9Very high8 Ų832.6 Ų32.68%0.08217%0.171CC..THydrogen-bonded Turntrans77.35.3-171.600000114.2L332 S361 A446L332-G450 PolarHBondContact N-O 3.29Å; S361-G450 VanDerWaalsContact CB-CA 3.46Å; A446-G450 WeakPolarHBondContact O-CA 3.4Å; A446-G450 PolarHBondContact O-N 2.89Å
451K98Very high96.3Very high93 Ų9332.6 Ų32.640%0.40417%0.171SC..BIsolated β-bridgetrans-161.1167.1-179.655.2176.3151.2-166.20110E328 I330 A446 A449E328-K451 WeakPolarHBondContact O-CD 3.43Å; I330-K451 VanDerWaalsContact O-CB 3.23Å; I330-K451 WeakPolarHBondContact O-CB 3.4Å; A446-K451 VanDerWaalsContact CA-O 3.24Å; A446-K451 WeakPolarHBondContact CA-O 3.31Å; A446-K451 WeakPolarHBondContact CB-O 3.44Å; A446-K451 PolarHBondContact O-N 2.73Å; A449-K451 HydrophobicContact CB-CG 4.4Å; A449-K451 PolarHBondContact O-N 3.38Å
452F98.5Very high95Very high1 Ų142.5 Ų42.50%0.00422%0.217CC..  trans-65.4139173.6-63.1-75.7000111.4V288 F300 A327 I330 L332 A418 H436 C438 M442 A446V288-F452 HydrophobicContact CG1-CD1 4.24Å; V288-F452 HydrophobicContact CG1-CD2 4.32Å; V288-F452 HydrophobicContact CG1-CE1 3.89Å; V288-F452 HydrophobicContact CG1-CE2 3.96Å; V288-F452 HydrophobicContact CG1-CG 4.45Å; V288-F452 HydrophobicContact CG1-CZ 3.74Å; V288-F452 HydrophobicContact CG2-CD1 3.97Å; V288-F452 HydrophobicContact CG2-CE1 4.18Å; V288-F452 HydrophobicContact CG2-CG 4.43Å; F300-F452 HydrophobicContact CD2-CB 4.43Å; F300-F452 HydrophobicContact CE2-CB 3.88Å; A327-F452 HydrophobicContact CB-CB 4.04Å; A327-F452 HydrophobicContact CB-CD2 4.24Å; A327-F452 HydrophobicContact CB-CG 4.26Å; A327-F452 VanDerWaalsContact O-CD2 3.3Å; A327-F452 WeakPolarHBondContact O-CD2 3.41Å; I330-F452 HydrophobicContact CB-CD2 4.27Å; I330-F452 HydrophobicContact CB-CE2 4.43Å; I330-F452 HydrophobicContact CD1-CD2 4.39Å; I330-F452 HydrophobicContact CD1-CE2 4.25Å; I330-F452 HydrophobicContact CG2-CE2 4.46Å; L332-F452 HydrophobicContact CD1-CD2 4.4Å; L332-F452 HydrophobicContact CD1-CE1 4.45Å; L332-F452 HydrophobicContact CD1-CE2 4.25Å; L332-F452 HydrophobicContact CD1-CZ 4.25Å; L332-F452 HydrophobicContact CD2-CD2 4.5Å; L332-F452 HydrophobicContact CD2-CE2 3.79Å; L332-F452 HydrophobicContact CD2-CZ 4.05Å; L332-F452 HydrophobicContact CG-CE2 4.36Å; A418-F452 HydrophobicContact CB-CE1 3.58Å; A418-F452 HydrophobicContact CB-CZ 3.61Å; H436-F452 HydrophobicContact CB-CE2 4Å; H436-F452 HydrophobicContact CB-CZ 3.54Å; C438-F452 HydrophobicContact CB-CE1 4.49Å; M442-F452 HydrophobicContact CG-CD1 3.76Å; M442-F452 HydrophobicContact CG-CE1 4.13Å; M442-F452 HydrophobicContact SD-CB 4.36Å; M442-F452 HydrophobicContact SD-CD1 3.81Å; A446-F452 HydrophobicContact CB-CD1 4.13Å; A446-F452 HydrophobicContact CB-CE1 4.49Å
453I97.3Very high94.9Very high50 Ų5044.7 Ų44.726%0.25623%0.228SC..  trans-133.5160.817764165.6000110.7F300 M442 A445 A449 V455 L458F300-I453 VanDerWaalsContact CE2-C 3.43Å; M442-I453 WeakPolarHBondContact CE-O 3.48Å; A445-I453 HydrophobicContact CB-CD1 4.01Å; A445-I453 HydrophobicContact CB-CG1 3.87Å; A449-I453 HydrophobicContact CB-CD1 4.33Å; A449-I453 HydrophobicContact CB-CG1 4.49Å; A449-I453 HydrophobicContact CB-CG2 3.48Å; A449-I453 VanDerWaalsContact CB-CG2 3.48Å; I453-V455 PolarHBondContact O-N 3.01Å; I453-L458 HydrophobicContact CD1-CD2 4.23Å
454D96.4Very high94.7Very high30 Ų3047 Ų4716%0.1624%0.24CC..  trans-70.896.8175.3-169.5-9.4000110.6F300 R456 Q457F300-D454 HydrophobicContact CD1-CB 3.88Å; F300-D454 HydrophobicContact CE1-CB 3.48Å; F300-D454 VanDerWaalsContact CE1-CB 3.48Å; F300-D454 HydrophobicContact CZ-CB 4.2Å; D454-R456 VanDerWaalsContact CG-NE 3.33Å; D454-R456 PolarHBondContact O-N 3.05Å; D454-R456 WeakPolarHBondContact OD1-CB 3.37Å; D454-R456 WeakPolarHBondContact OD1-CG 3.49Å; D454-R456 IonicContact OD1-CZ 3.56Å; D454-R456 PolarHBondContact OD1-N 2.8Å; D454-R456 IonicContact OD1-NE 3.1Å; D454-R456 PolarHBondContact OD1-NE 3.36Å; D454-R456 IonicContact OD1-NH2 3.52Å; D454-R456 IonicContact OD2-CZ 3.35Å; D454-R456 IonicContact OD2-NE 3.86Å; D454-R456 PolarHBondContact OD2-NE 3.38Å; D454-R456 VanDerWaalsContact OD2-NE 3.1Å; D454-R456 IonicContact OD2-NH2 2.76Å; D454-R456 PolarHBondContact OD2-NH2 3.01Å; D454-Q457 HydrophobicContact CB-CG 3.91Å; D454-Q457 WeakPolarHBondContact O-CB 3.12Å; D454-Q457 PolarHBondContact O-N 3.17Å; D454-Q457 PolarHBondContact OD2-NE2 3.47Å
455V96.1Very high94.5Very high0 Ų049.6 Ų49.60%025%0.254CS..G310 helixtrans-57-23.8179.3-67.90000113P286 M442 A445 I453 Q457 L458 V461P286-V455 HydrophobicContact CB-CG2 3.89Å; P286-V455 HydrophobicContact CG-CG2 3.37Å; M442-V455 HydrophobicContact CB-CG1 4.26Å; M442-V455 HydrophobicContact CE-CG1 4.02Å; M442-V455 HydrophobicContact CE-CG2 4.18Å; M442-V455 HydrophobicContact SD-CG1 3.96Å; A445-V455 HydrophobicContact CB-CG1 3.64Å; I453-V455 PolarHBondContact O-N 3.01Å; V455-Q457 PolarHBondContact O-N 3Å; V455-Q457 VanDerWaalsContact O-N 3.15Å; V455-L458 HydrophobicContact CG1-CD1 4.48Å; V455-L458 WeakPolarHBondContact O-CB 3.48Å; V455-L458 PolarHBondContact O-N 2.76Å; V455-V461 WeakPolarHBondContact O-CG2 3.33Å
456R96.2Very high94.2Very high83 Ų8352.4 Ų52.431%0.31327%0.268SS..G310 helixtrans-61.8-25.1179.1-52.8177.2-72.6-159.9-5112K176 P286 D454 L458K176-R456 PolarHBondContact NZ-O 3.1Å; K176-R456 WeakPolarHBondContact O-CG 3.4Å; P286-R456 HydrophobicContact CG-CG 4.11Å; D454-R456 VanDerWaalsContact CG-NE 3.33Å; D454-R456 PolarHBondContact O-N 3.05Å; D454-R456 WeakPolarHBondContact OD1-CB 3.37Å; D454-R456 WeakPolarHBondContact OD1-CG 3.49Å; D454-R456 IonicContact OD1-CZ 3.56Å; D454-R456 PolarHBondContact OD1-N 2.8Å; D454-R456 IonicContact OD1-NE 3.1Å; D454-R456 PolarHBondContact OD1-NE 3.36Å; D454-R456 IonicContact OD1-NH2 3.52Å; D454-R456 IonicContact OD2-CZ 3.35Å; D454-R456 IonicContact OD2-NE 3.86Å; D454-R456 PolarHBondContact OD2-NE 3.38Å; D454-R456 VanDerWaalsContact OD2-NE 3.1Å; D454-R456 IonicContact OD2-NH2 2.76Å; D454-R456 PolarHBondContact OD2-NH2 3.01Å; R456-L458 VanDerWaalsContact C-N 3.3Å
457Q94.2Very high94Very high150 Ų15055.7 Ų55.770%0.70128%0.284SS*.G310 helixtrans-77.6-14.1178.6-53.7-56.4-33.500113.3D454 V455D454-Q457 HydrophobicContact CB-CG 3.91Å; D454-Q457 WeakPolarHBondContact O-CB 3.12Å; D454-Q457 PolarHBondContact O-N 3.17Å; D454-Q457 PolarHBondContact OD2-NE2 3.47Å; V455-Q457 PolarHBondContact O-N 3Å; V455-Q457 VanDerWaalsContact O-N 3.15Å
458L93.9Very high93.7Very high27 Ų2759.4 Ų59.414%0.14130%0.303CS..  trans-77.6135.3179.8-60.8-178.3000110.7K176 I354 A445 I453 V455 R456 E460 V461K176-L458 WeakPolarHBondContact CE-O 3.46Å; K176-L458 PolarHBondContact NZ-O 2.8Å; I354-L458 HydrophobicContact CG2-CD1 3.93Å; A445-L458 HydrophobicContact CB-CD1 3.65Å; I453-L458 HydrophobicContact CD1-CD2 4.23Å; V455-L458 HydrophobicContact CG1-CD1 4.48Å; V455-L458 WeakPolarHBondContact O-CB 3.48Å; V455-L458 PolarHBondContact O-N 2.76Å; R456-L458 VanDerWaalsContact C-N 3.3Å; L458-E460 WeakPolarHBondContact CB-OE2 3.27Å; L458-E460 PolarHBondContact O-N 2.9Å; L458-V461 HydrophobicContact CB-CG1 4.29Å; L458-V461 HydrophobicContact CB-CG2 4.37Å
459S91Very high93.3Very high100 Ų10060.7 Ų60.770%0.69931%0.31SS*.THydrogen-bonded Turntrans-73.1-19.1179.557.30000112.5
460E91.2Very high93Very high60 Ų6062.5 Ų62.528%0.2831%0.31SS..THydrogen-bonded Turntrans-83.2-16.6-174.4-55.189.5159.600113.7I354 K358 L458I354-E460 HydrophobicContact CG1-CB 4.33Å; K358-E460 WeakPolarHBondContact CE-OE1 3.37Å; K358-E460 IonicContact NZ-OE1 3.42Å; K358-E460 PolarHBondContact NZ-OE1 2.84Å; K358-E460 IonicContact NZ-OE2 3.44Å; L458-E460 WeakPolarHBondContact CB-OE2 3.27Å; L458-E460 PolarHBondContact O-N 2.9Å
461V86Confident92.6Very high1 Ų167 Ų671%0.00633%0.329CS..  trans-90143.9175.1-52.50000109.7K176 Y179 I354 A441 V455 L458K176-V461 HydrophobicContact CD-CG2 4.25Å; K176-V461 WeakPolarHBondContact CE-O 3.23Å; K176-V461 HydrophobicContact CG-CG2 3.73Å; Y179-V461 WeakPolarHBondContact OH-CB 3.46Å; I354-V461 HydrophobicContact CD1-CG1 3.78Å; I354-V461 HydrophobicContact CG1-CG1 4.04Å; A441-V461 HydrophobicContact CB-CG1 4.43Å; V455-V461 WeakPolarHBondContact O-CG2 3.33Å; L458-V461 HydrophobicContact CB-CG1 4.29Å; L458-V461 HydrophobicContact CB-CG2 4.37Å
462Q72.5Confident92.1Very high209 Ų20964.6 Ų64.698%0.97732%0.322SS*.  trans-121.90175.1-74.1-165.8-2200110.9K176K176-Q462 WeakPolarHBondContact CA-OXT 3.45Å

Retrieved 462 of 462 residues in 196.7 ms (Link to these results)

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