A0A5K4EIR3_SCHMA Loading...

Inositol-tetrakisphosphate 1-kinase

Kinase that can phosphorylate various inositol polyphosphate such as Ins(3,4,5,6)P4 or Ins(1,3,4)P3.

AlphaFold DB , UniProt , Accession A0A5K4EIR3, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 333 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M91.9Very high95.7Very high131 Ų13141.6 Ų41.665%0.64523%0.229SC*.  0123.30-169.559.977.700108.3S27 D28 L29 I30M1-S27 WeakPolarHBondContact CE-O 3.39Å; M1-D28 CarbonylContact C-O 3.39Å; M1-D28 WeakPolarHBondContact CA-O 3.48Å; M1-L29 PolarHBondContact SD-N 3.43Å; M1-I30 HydrophobicContact CE-CD1 4.08Å; M1-I30 HydrophobicContact CE-CG1 4.29Å; M1-I30 HydrophobicContact CG-CD1 3.47Å; M1-I30 VanDerWaalsContact CG-CD1 3.47Å; M1-I30 HydrophobicContact CG-CG1 3.94Å; M1-I30 HydrophobicContact SD-CD1 3.69Å; M1-I30 HydrophobicContact SD-CG1 3.59Å; M1-I30 VanDerWaalsContact SD-CG1 3.59Å
2K96.7Very high95.5Very high71 Ų7139.5 Ų39.531%0.30922%0.216SC..EExtended strand (participates in β ladder)trans-104.3144.3177-66.2-63-168.4179.50110.1D28 L29 I30 D47 L319 L321K2-D28 PolarHBondContact N-O 3.45Å; K2-L29 HydrophobicContact CB-CD1 3.82Å; K2-L29 WeakPolarHBondContact O-CA 3.14Å; K2-I30 PolarHBondContact O-N 3.48Å; K2-D47 VanDerWaalsContact CA-OD2 3.27Å; K2-D47 WeakPolarHBondContact CA-OD2 3.43Å; K2-D47 HydrophobicContact CB-CB 4.5Å; K2-D47 HydrophobicContact CD-CB 4Å; K2-D47 WeakPolarHBondContact CD-OD1 3.22Å; K2-D47 IonicContact NZ-OD1 2.79Å; K2-D47 PolarHBondContact NZ-OD1 2.96Å; K2-L319 HydrophobicContact CB-CD1 3.85Å; K2-L319 HydrophobicContact CD-CD2 4.12Å; K2-L319 HydrophobicContact CG-CD1 4.15Å; K2-L319 HydrophobicContact CG-CD2 4.33Å; K2-L321 HydrophobicContact CB-CD1 4.4Å; K2-L321 HydrophobicContact CG-CD1 4.11Å; K2-L321 HydrophobicContact CG-CD2 4.31Å
3V96.9Very high95.5Very high17 Ų1736.6 Ų36.610%0.10320%0.2CC..EExtended strand (participates in β ladder)trans-116.1121.7-176.1-169.60000110.6I30 R32 F46 D47 V48V3-I30 CarbonylContact C-O 3.58Å; V3-I30 WeakPolarHBondContact CA-O 3.12Å; V3-R32 HydrophobicContact CG1-CG 4.18Å; V3-F46 HydrophobicContact CG1-CD1 3.79Å; V3-F46 HydrophobicContact CG1-CE1 4.17Å; V3-D47 PolarHBondContact N-OD2 3.05Å; V3-D47 PolarHBondContact O-N 2.99Å; V3-V48 PolarHBondContact O-N 2.68Å
4V97.7Very high95.4Very high0 Ų040.9 Ų40.90%022%0.223CC..EExtended strand (participates in β ladder)trans-100.2113.3174.3-173.80000109.1V6 L29 I30 F31 R32 V48 L50 I315V4-V6 HydrophobicContact CG1-CG2 4.47Å; V4-L29 HydrophobicContact CG2-CD1 3.56Å; V4-L29 HydrophobicContact CG2-CD2 4.33Å; V4-L29 HydrophobicContact CG2-CG 4.03Å; V4-I30 PolarHBondContact N-O 2.93Å; V4-F31 HydrophobicContact CB-CD1 3.73Å; V4-F31 HydrophobicContact CB-CE1 3.96Å; V4-F31 HydrophobicContact CB-CG 4.22Å; V4-F31 HydrophobicContact CG1-CD1 3.78Å; V4-F31 HydrophobicContact CG1-CE1 3.83Å; V4-F31 HydrophobicContact CG2-CD1 4.25Å; V4-F31 HydrophobicContact CG2-CE1 4.06Å; V4-F31 HydrophobicContact CG2-CZ 4.29Å; V4-F31 CarbonylContact O-C 3.54Å; V4-F31 WeakPolarHBondContact O-CA 3.34Å; V4-R32 PolarHBondContact O-N 3.08Å; V4-V48 CarbonylContact C-O 3.44Å; V4-V48 WeakPolarHBondContact CA-O 3.45Å; V4-V48 HydrophobicContact CG1-CB 4.37Å; V4-V48 HydrophobicContact CG1-CG1 4.33Å; V4-V48 HydrophobicContact CG2-CB 4.42Å; V4-L50 HydrophobicContact CG1-CB 4.07Å; V4-I315 HydrophobicContact CG1-CD1 4.33Å; V4-I315 HydrophobicContact CG2-CG2 3.76Å
5G97.7Very high95.2Very high0 Ų042.7 Ų42.70%024%0.239CC..EExtended strand (participates in β ladder)trans-78.6125.5168.200000110.7R32 V48 V49 L50G5-R32 CarbonylContact C-O 3.59Å; G5-R32 WeakPolarHBondContact CA-O 3.41Å; G5-V48 PolarHBondContact N-O 2.77Å; G5-V49 CarbonylContact O-C 3.58Å; G5-V49 WeakPolarHBondContact O-CA 3.48Å; G5-L50 PolarHBondContact O-N 2.98Å
6V97.8Very high95Very high1 Ų140.8 Ų40.81%0.00623%0.229CC..EExtended strand (participates in β ladder)trans-106.1111.5180177.60000109.2V4 M8 V13 L18 L22 F31 R32 I34 L50V4-V6 HydrophobicContact CG1-CG2 4.47Å; V6-M8 HydrophobicContact CG1-CE 3.86Å; V6-M8 HydrophobicContact CG1-CG 4.23Å; V6-M8 HydrophobicContact CG1-SD 4.28Å; V6-V13 HydrophobicContact CG1-CG2 4.37Å; V6-L18 HydrophobicContact CG1-CD2 3.49Å; V6-L18 VanDerWaalsContact CG1-CD2 3.49Å; V6-L18 HydrophobicContact CG2-CD2 4.2Å; V6-L22 HydrophobicContact CB-CD2 4.42Å; V6-L22 HydrophobicContact CG2-CD2 4.14Å; V6-F31 HydrophobicContact CG2-CB 4.45Å; V6-F31 HydrophobicContact CG2-CD1 3.97Å; V6-R32 PolarHBondContact N-O 2.93Å; V6-I34 PolarHBondContact O-N 3.4Å; V6-L50 WeakPolarHBondContact CA-O 3.33Å
7W97Very high94.9Very high9 Ų940.4 Ų40.43%0.03424%0.235CC..EExtended strand (participates in β ladder)trans-121.492.2-179.6-165.1-11.7000112.2I34 P36 I40 L50 H51 K52 I53 I68 F72W7-I34 HydrophobicContact CB-CB 4.06Å; W7-I34 HydrophobicContact CB-CD1 4Å; W7-I34 HydrophobicContact CB-CG2 4.42Å; W7-I34 HydrophobicContact CD2-CB 4.5Å; W7-I34 HydrophobicContact CD2-CG2 3.89Å; W7-I34 HydrophobicContact CE3-CD1 4.4Å; W7-I34 HydrophobicContact CE3-CG2 3.97Å; W7-I34 HydrophobicContact CG-CB 4.25Å; W7-I34 HydrophobicContact CG-CG2 4.13Å; W7-I34 HydrophobicContact CZ3-CG2 4.5Å; W7-P36 HydrophobicContact CZ2-CB 4.2Å; W7-I40 HydrophobicContact CE3-CD1 3.77Å; W7-I40 HydrophobicContact CZ3-CB 4.1Å; W7-I40 HydrophobicContact CZ3-CD1 3.66Å; W7-I40 HydrophobicContact CZ3-CG1 4.42Å; W7-I40 HydrophobicContact CZ3-CG2 4.27Å; W7-L50 PolarHBondContact N-O 3.27Å; W7-H51 HydrophobicContact CB-CB 4.03Å; W7-H51 CarbonylContact O-C 3.6Å; W7-H51 WeakPolarHBondContact O-CA 3.39Å; W7-H51 WeakPolarHBondContact O-CB 3.32Å; W7-K52 PolarHBondContact O-N 2.84Å; W7-I53 HydrophobicContact CB-CG1 4.33Å; W7-I53 HydrophobicContact CD2-CD1 3.45Å; W7-I53 VanDerWaalsContact CD2-CD1 3.45Å; W7-I53 HydrophobicContact CD2-CG1 3.89Å; W7-I53 HydrophobicContact CE3-CD1 3.66Å; W7-I53 HydrophobicContact CG-CD1 3.83Å; W7-I53 HydrophobicContact CG-CG1 3.74Å; W7-I53 HydrophobicContact CH2-CD1 4.4Å; W7-I53 HydrophobicContact CZ2-CD1 4.23Å; W7-I53 HydrophobicContact CZ3-CD1 4.13Å; W7-I68 HydrophobicContact CZ2-CG2 3.88Å; W7-F72 HydrophobicContact CE3-CD2 4.04Å; W7-F72 HydrophobicContact CH2-CB 4.03Å; W7-F72 HydrophobicContact CZ3-CB 3.93Å; W7-F72 AromaticContact CZ3-CD2 3.89Å; W7-F72 HydrophobicContact CZ3-CD2 3.89Å; W7-F72 HydrophobicContact CZ3-CG 4.36Å
8M95.8Very high94.9Very high13 Ų1338.1 Ų38.16%0.06422%0.222CC..EExtended strand (participates in β ladder)trans-158173.3175.762.6-16566.900110V6 K12 V13 I16 L18 L50 K52 F298V6-M8 HydrophobicContact CG1-CE 3.86Å; V6-M8 HydrophobicContact CG1-CG 4.23Å; V6-M8 HydrophobicContact CG1-SD 4.28Å; M8-K12 HydrophobicContact CB-CB 4.3Å; M8-K12 HydrophobicContact CB-CG 4.19Å; M8-K12 HydrophobicContact CG-CB 4.22Å; M8-K12 HydrophobicContact CG-CG 4.13Å; M8-K12 HydrophobicContact SD-CB 4.37Å; M8-K12 HydrophobicContact SD-CG 3.73Å; M8-V13 HydrophobicContact CG-CG2 3.52Å; M8-V13 HydrophobicContact SD-CG2 3.99Å; M8-I16 HydrophobicContact SD-CD1 4.05Å; M8-L18 HydrophobicContact CE-CD2 4.1Å; M8-L18 HydrophobicContact SD-CD2 3.98Å; M8-L50 HydrophobicContact CE-CD2 4.14Å; M8-L50 HydrophobicContact CE-CG 3.91Å; M8-K52 HydrophobicContact CB-CB 3.99Å; M8-F298 HydrophobicContact CE-CE1 3.93Å; M8-F298 HydrophobicContact CE-CZ 4.16Å
9S93.8Very high94.8Very high41 Ų4139.1 Ų39.129%0.28723%0.226SC..  trans-67.6152.5176.565.90000112.2S11 K12 V13S9-S11 VanDerWaalsContact C-N 3.29Å; S9-S11 PolarHBondContact O-N 3.33Å; S9-S11 PolarHBondContact OG-OG 3.39Å; S9-K12 WeakPolarHBondContact O-CA 3.45Å; S9-K12 WeakPolarHBondContact O-CB 3.32Å; S9-K12 PolarHBondContact O-N 2.79Å; S9-K12 WeakPolarHBondContact OG-CB 3.26Å; S9-K12 PolarHBondContact OG-N 2.83Å; S9-V13 PolarHBondContact O-N 3Å
10D94.1Very high94.6Very high91 Ų9139.7 Ų39.749%0.48723%0.233SC..Hα-helixtrans-58.2-44177-65.515.9000110.9K12 V13 D14 K33D10-K12 PolarHBondContact O-N 2.75Å; D10-K12 VanDerWaalsContact O-N 3.14Å; D10-V13 WeakPolarHBondContact O-CB 3.42Å; D10-V13 PolarHBondContact O-N 2.82Å; D10-V13 VanDerWaalsContact O-N 3.11Å; D10-D14 VanDerWaalsContact O-CG 3.22Å; D10-D14 PolarHBondContact O-N 2.92Å; D10-K33 WeakPolarHBondContact OD1-CE 3.32Å; D10-K33 IonicContact OD1-NZ 3.86Å; D10-K33 PolarHBondContact OD1-NZ 2.77Å; D10-K33 IonicContact OD2-NZ 2.62Å; D10-K33 PolarHBondContact OD2-NZ 2.86Å
11S92.9Very high94.4Very high84 Ų8438 Ų3859%0.58722%0.223SC*.Hα-helixtrans-55.6-33.5172.959.20000113.5S9 S15S9-S11 VanDerWaalsContact C-N 3.29Å; S9-S11 PolarHBondContact O-N 3.33Å; S9-S11 PolarHBondContact OG-OG 3.39Å; S11-S15 WeakPolarHBondContact O-CB 3.23Å; S11-S15 PolarHBondContact O-N 2.73Å; S11-S15 PolarHBondContact O-OG 3.46Å
12K94.3Very high94.4Very high16 Ų1633.6 Ų33.67%0.0720%0.202CC..Hα-helixtrans-75.1-46.2177.5179.758.6180164.20110.6M8 S9 D10 D14 S15 I16 K52 F298 P299M8-K12 HydrophobicContact CB-CB 4.3Å; M8-K12 HydrophobicContact CB-CG 4.19Å; M8-K12 HydrophobicContact CG-CB 4.22Å; M8-K12 HydrophobicContact CG-CG 4.13Å; M8-K12 HydrophobicContact SD-CB 4.37Å; M8-K12 HydrophobicContact SD-CG 3.73Å; S9-K12 WeakPolarHBondContact O-CA 3.45Å; S9-K12 WeakPolarHBondContact O-CB 3.32Å; S9-K12 PolarHBondContact O-N 2.79Å; S9-K12 WeakPolarHBondContact OG-CB 3.26Å; S9-K12 PolarHBondContact OG-N 2.83Å; D10-K12 PolarHBondContact O-N 2.75Å; D10-K12 VanDerWaalsContact O-N 3.14Å; K12-D14 VanDerWaalsContact C-N 3.3Å; K12-D14 PolarHBondContact O-N 2.85Å; K12-S15 WeakPolarHBondContact CA-OG 3.47Å; K12-S15 PolarHBondContact O-N 3.47Å; K12-S15 PolarHBondContact O-OG 3.24Å; K12-I16 HydrophobicContact CD-CG2 4.16Å; K12-I16 WeakPolarHBondContact O-CG1 3.46Å; K12-I16 PolarHBondContact O-N 3.08Å; K12-K52 HydrophobicContact CD-CD 4.08Å; K12-K52 HydrophobicContact CG-CD 4.18Å; K12-F298 WeakPolarHBondContact CE-O 3.41Å; K12-F298 PolarHBondContact NZ-O 2.88Å; K12-P299 PolarHBondContact NZ-O 3.1Å
13V95.3Very high94.1Very high2 Ų237.5 Ų37.51%0.01222%0.221CC..Hα-helixtrans-54.1-48.7174.8174.60000110.4V6 M8 S9 D10 G17 L18 N19 L22V6-V13 HydrophobicContact CG1-CG2 4.37Å; M8-V13 HydrophobicContact CG-CG2 3.52Å; M8-V13 HydrophobicContact SD-CG2 3.99Å; S9-V13 PolarHBondContact O-N 3Å; D10-V13 WeakPolarHBondContact O-CB 3.42Å; D10-V13 PolarHBondContact O-N 2.82Å; D10-V13 VanDerWaalsContact O-N 3.11Å; V13-G17 PolarHBondContact O-N 3.33Å; V13-L18 HydrophobicContact CG1-CB 4Å; V13-L18 PolarHBondContact O-N 3.14Å; V13-N19 VanDerWaalsContact CG1-OD1 3.28Å; V13-N19 WeakPolarHBondContact CG1-OD1 3.01Å; V13-L22 HydrophobicContact CG1-CD1 3.76Å
14D93.8Very high93.5Very high97 Ų9740.2 Ų40.252%0.51923%0.232SC..Hα-helixtrans-63-47.5179.2-63.6-19.9000111.3D10 K12 I16 G17 N19D10-D14 VanDerWaalsContact O-CG 3.22Å; D10-D14 PolarHBondContact O-N 2.92Å; K12-D14 VanDerWaalsContact C-N 3.3Å; K12-D14 PolarHBondContact O-N 2.85Å; D14-I16 PolarHBondContact O-N 2.97Å; D14-I16 VanDerWaalsContact O-N 3.14Å; D14-G17 PolarHBondContact O-N 2.76Å; D14-G17 VanDerWaalsContact O-N 3.14Å; D14-N19 PolarHBondContact OD1-ND2 3.19Å
15S91.6Very high92.6Very high67 Ų6749.5 Ų49.547%0.46927%0.273SS..Hα-helixtrans-62.5-24.5-17570.60000114.8S11 K12S11-S15 WeakPolarHBondContact O-CB 3.23Å; S11-S15 PolarHBondContact O-N 2.73Å; S11-S15 PolarHBondContact O-OG 3.46Å; K12-S15 WeakPolarHBondContact CA-OG 3.47Å; K12-S15 PolarHBondContact O-N 3.47Å; K12-S15 PolarHBondContact O-OG 3.24Å
16I93.5Very high92.1Very high13 Ų1351.5 Ų51.57%0.06728%0.28CS..THydrogen-bonded Turntrans-107.95.4-178.771.4-175.6000112.6M8 K12 D14 L18 F298 F307 L308M8-I16 HydrophobicContact SD-CD1 4.05Å; K12-I16 HydrophobicContact CD-CG2 4.16Å; K12-I16 WeakPolarHBondContact O-CG1 3.46Å; K12-I16 PolarHBondContact O-N 3.08Å; D14-I16 PolarHBondContact O-N 2.97Å; D14-I16 VanDerWaalsContact O-N 3.14Å; I16-L18 VanDerWaalsContact C-N 3.29Å; I16-L18 HydrophobicContact CD1-CB 4.03Å; I16-L18 HydrophobicContact CD1-CD2 4.21Å; I16-L18 HydrophobicContact CG1-CB 3.78Å; I16-L18 PolarHBondContact O-N 3.34Å; I16-F298 HydrophobicContact CD1-CE2 3.82Å; I16-F298 HydrophobicContact CD1-CZ 3.88Å; I16-F307 HydrophobicContact CB-CD1 4.2Å; I16-F307 HydrophobicContact CB-CE1 3.76Å; I16-F307 HydrophobicContact CD1-CE1 4.13Å; I16-F307 HydrophobicContact CG1-CE1 4.18Å; I16-F307 HydrophobicContact CG2-CE1 4.43Å; I16-L308 WeakPolarHBondContact O-CD2 3.2Å
17G93Very high91.7Very high33 Ų3357 Ų5734%0.3432%0.318SS..THydrogen-bonded Turntrans72.713.5179.200000115.5V13 D14 N19 S20V13-G17 PolarHBondContact O-N 3.33Å; D14-G17 PolarHBondContact O-N 2.76Å; D14-G17 VanDerWaalsContact O-N 3.14Å; G17-N19 PolarHBondContact O-N 2.7Å; G17-N19 VanDerWaalsContact O-N 3.08Å; G17-S20 PolarHBondContact O-N 3.03Å; G17-S20 PolarHBondContact O-OG 2.8Å
18L93.9Very high91.6Very high0 Ų058.2 Ų58.20%033%0.326CS..THydrogen-bonded Turntrans-67.1-14.3-171.6-171.863.3000113.8V6 M8 V13 I16 S20 L21 L22 L50 L308 L311V6-L18 HydrophobicContact CG1-CD2 3.49Å; V6-L18 VanDerWaalsContact CG1-CD2 3.49Å; V6-L18 HydrophobicContact CG2-CD2 4.2Å; M8-L18 HydrophobicContact CE-CD2 4.1Å; M8-L18 HydrophobicContact SD-CD2 3.98Å; V13-L18 HydrophobicContact CG1-CB 4Å; V13-L18 PolarHBondContact O-N 3.14Å; I16-L18 VanDerWaalsContact C-N 3.29Å; I16-L18 HydrophobicContact CD1-CB 4.03Å; I16-L18 HydrophobicContact CD1-CD2 4.21Å; I16-L18 HydrophobicContact CG1-CB 3.78Å; I16-L18 PolarHBondContact O-N 3.34Å; L18-S20 PolarHBondContact O-N 3.42Å; L18-L21 HydrophobicContact CD1-CB 4.05Å; L18-L21 HydrophobicContact CD1-CD1 3.8Å; L18-L21 HydrophobicContact CD1-CG 4.31Å; L18-L21 PolarHBondContact O-N 2.7Å; L18-L22 PolarHBondContact O-N 2.7Å; L18-L22 VanDerWaalsContact O-N 3.15Å; L18-L50 HydrophobicContact CD1-CD2 4.47Å; L18-L50 HydrophobicContact CD2-CD2 3.98Å; L18-L308 HydrophobicContact CD1-CD2 4.35Å; L18-L311 HydrophobicContact CD1-CD2 4.03Å
19N92.9Very high91.5Very high56 Ų5657.6 Ų57.630%0.29932%0.323SS..Hα-helixtrans-55.5-33.8172.1-70.9-49.4000112.5V13 D14 G17 L21 L22 H23V13-N19 VanDerWaalsContact CG1-OD1 3.28Å; V13-N19 WeakPolarHBondContact CG1-OD1 3.01Å; D14-N19 PolarHBondContact OD1-ND2 3.19Å; G17-N19 PolarHBondContact O-N 2.7Å; G17-N19 VanDerWaalsContact O-N 3.08Å; N19-L21 PolarHBondContact O-N 2.62Å; N19-L22 PolarHBondContact O-N 3.41Å; N19-H23 PolarHBondContact O-CD2 2.8Å; N19-H23 PolarHBondContact O-N 2.84Å; N19-H23 VanDerWaalsContact O-N 3.08Å
20S90.8Very high91.6Very high51 Ų5158 Ų5836%0.35732%0.322SS..Hα-helixtrans-57.2-50.8176.257.30000111.7G17 L18 L22 H23 E24 L308G17-S20 PolarHBondContact O-N 3.03Å; G17-S20 PolarHBondContact O-OG 2.8Å; L18-S20 PolarHBondContact O-N 3.42Å; S20-L22 VanDerWaalsContact C-N 3.32Å; S20-L22 PolarHBondContact O-N 3.07Å; S20-H23 PolarHBondContact O-N 3.13Å; S20-E24 VanDerWaalsContact O-CB 3.25Å; S20-E24 WeakPolarHBondContact O-CB 3.13Å; S20-E24 PolarHBondContact O-N 3.28Å; S20-L308 WeakPolarHBondContact OG-CD1 3.43Å
21L91.2Very high91.7Very high6 Ų654.2 Ų54.23%0.03130%0.3CS..Hα-helixtrans-68.1-27.8177.7-63.2-176.2000113.2L18 N19 H23 F31 L308 E312L18-L21 HydrophobicContact CD1-CB 4.05Å; L18-L21 HydrophobicContact CD1-CD1 3.8Å; L18-L21 HydrophobicContact CD1-CG 4.31Å; L18-L21 PolarHBondContact O-N 2.7Å; N19-L21 PolarHBondContact O-N 2.62Å; L21-H23 VanDerWaalsContact C-N 3.34Å; L21-F31 HydrophobicContact CB-CD1 4.33Å; L21-F31 HydrophobicContact CB-CD2 3.9Å; L21-F31 HydrophobicContact CB-CE1 4.36Å; L21-F31 HydrophobicContact CB-CE2 3.95Å; L21-F31 HydrophobicContact CB-CG 4.12Å; L21-F31 HydrophobicContact CB-CZ 4.19Å; L21-F31 HydrophobicContact CD1-CE1 4.13Å; L21-F31 HydrophobicContact CD1-CE2 4.25Å; L21-F31 HydrophobicContact CD1-CZ 3.8Å; L21-F31 HydrophobicContact CD2-CE2 4.44Å; L21-F31 HydrophobicContact CG-CE2 4.45Å; L21-F31 HydrophobicContact CG-CZ 4.47Å; L21-F31 WeakPolarHBondContact O-CB 3.11Å; L21-F31 WeakPolarHBondContact O-CD2 3.27Å; L21-L308 HydrophobicContact CD1-CD2 4.16Å; L21-E312 WeakPolarHBondContact CD2-OE2 3.29Å
22L92Very high91.8Very high37 Ų3755.7 Ų55.719%0.19429%0.293CS..Hα-helixtrans-71.3-27.3174.4-74.9166.4000113.1V6 V13 L18 N19 S20 F31 K33V6-L22 HydrophobicContact CB-CD2 4.42Å; V6-L22 HydrophobicContact CG2-CD2 4.14Å; V13-L22 HydrophobicContact CG1-CD1 3.76Å; L18-L22 PolarHBondContact O-N 2.7Å; L18-L22 VanDerWaalsContact O-N 3.15Å; N19-L22 PolarHBondContact O-N 3.41Å; S20-L22 VanDerWaalsContact C-N 3.32Å; S20-L22 PolarHBondContact O-N 3.07Å; L22-F31 HydrophobicContact CD2-CB 3.89Å; L22-F31 HydrophobicContact CG-CB 4.46Å; L22-K33 HydrophobicContact CD2-CB 4.34Å
23H89.4Confident91.9Very high154 Ų15459.7 Ų59.771%0.71331%0.311SS*.Hα-helixtrans-99.4-28-179.6-66-53000113.2N19 S20 L21N19-H23 PolarHBondContact O-CD2 2.8Å; N19-H23 PolarHBondContact O-N 2.84Å; N19-H23 VanDerWaalsContact O-N 3.08Å; S20-H23 PolarHBondContact O-N 3.13Å; L21-H23 VanDerWaalsContact C-N 3.34Å
24E84.9Confident92Very high74 Ų7459.8 Ų59.835%0.34631%0.311SS..  trans-77.7128.7179.2-167.8169.8168.200111.2S20 R26S20-E24 VanDerWaalsContact O-CB 3.25Å; S20-E24 WeakPolarHBondContact O-CB 3.13Å; S20-E24 PolarHBondContact O-N 3.28Å; E24-R26 IonicContact OE1-CZ 3.89Å; E24-R26 IonicContact OE1-NE 3.91Å; E24-R26 IonicContact OE1-NH1 2.76Å; E24-R26 PolarHBondContact OE1-NH1 2.91Å; E24-R26 IonicContact OE2-NH1 3.43Å
25K78Confident92Very high194 Ų19458.4 Ų58.484%0.84330%0.304SS*.  trans-91.6109.7173.3-70.6-176.9179.2177.70108.9
26R87.2Confident91.9Very high42 Ų4258 Ų5816%0.15830%0.299CS..  trans-78.1157.4162.8-51-60.5-163176.49.5109.3E24 D28 L29 E312 D330E24-R26 IonicContact OE1-CZ 3.89Å; E24-R26 IonicContact OE1-NE 3.91Å; E24-R26 IonicContact OE1-NH1 2.76Å; E24-R26 PolarHBondContact OE1-NH1 2.91Å; E24-R26 IonicContact OE2-NH1 3.43Å; R26-D28 VanDerWaalsContact C-N 3.25Å; R26-D28 PolarHBondContact O-N 3.5Å; R26-L29 HydrophobicContact CB-CB 4.01Å; R26-L29 WeakPolarHBondContact CB-O 3.48Å; R26-L29 HydrophobicContact CG-CB 4.32Å; R26-L29 PolarHBondContact N-O 3.17Å; R26-E312 IonicContact CZ-OE1 3.68Å; R26-E312 IonicContact CZ-OE2 3.94Å; R26-E312 IonicContact NE-OE1 3.93Å; R26-E312 PolarHBondContact NE-OE1 2.82Å; R26-E312 IonicContact NE-OE2 3.81Å; R26-E312 PolarHBondContact NE-OE2 2.89Å; R26-E312 VanDerWaalsContact NE-OE2 3.14Å; R26-E312 IonicContact NH2-OE1 2.6Å; R26-E312 IonicContact NH2-OE2 3.33Å; R26-E312 PolarHBondContact NH2-OE2 3.41Å; R26-D330 IonicContact NH2-OD1 3.37Å
27S90Very high91.6Very high116 Ų11661.7 Ų61.781%0.81133%0.325SS*.SBendtrans-71.7-22.3178.9500000112.8M1M1-S27 WeakPolarHBondContact CE-O 3.39Å
28D94.6Very high91.5Very high35 Ų3563.8 Ų63.819%0.18733%0.328CS..SBendtrans-122.8-14.9-174.161.9-16.2000114.4M1 K2 R26 R316M1-D28 CarbonylContact C-O 3.39Å; M1-D28 WeakPolarHBondContact CA-O 3.48Å; K2-D28 PolarHBondContact N-O 3.45Å; R26-D28 VanDerWaalsContact C-N 3.25Å; R26-D28 PolarHBondContact O-N 3.5Å; D28-R316 IonicContact OD1-CZ 3.71Å; D28-R316 IonicContact OD1-NH1 3.64Å; D28-R316 IonicContact OD1-NH2 2.92Å; D28-R316 PolarHBondContact OD1-NH2 3.2Å; D28-R316 IonicContact OD2-CZ 3.56Å; D28-R316 IonicContact OD2-NH1 2.73Å; D28-R316 PolarHBondContact OD2-NH1 3Å; D28-R316 IonicContact OD2-NH2 3.54Å
29L94.6Very high91.3Very high0 Ų066 Ų660%034%0.343CS..EExtended strand (participates in β ladder)trans-132135.2-174.1-162.566.1000112.3M1 K2 V4 R26 F31 E312 I315 L319 L321M1-L29 PolarHBondContact SD-N 3.43Å; K2-L29 HydrophobicContact CB-CD1 3.82Å; K2-L29 WeakPolarHBondContact O-CA 3.14Å; V4-L29 HydrophobicContact CG2-CD1 3.56Å; V4-L29 HydrophobicContact CG2-CD2 4.33Å; V4-L29 HydrophobicContact CG2-CG 4.03Å; R26-L29 HydrophobicContact CB-CB 4.01Å; R26-L29 WeakPolarHBondContact CB-O 3.48Å; R26-L29 HydrophobicContact CG-CB 4.32Å; R26-L29 PolarHBondContact N-O 3.17Å; L29-F31 HydrophobicContact CD2-CD2 4.47Å; L29-F31 HydrophobicContact CD2-CE2 3.46Å; L29-F31 VanDerWaalsContact CD2-CE2 3.46Å; L29-F31 HydrophobicContact CD2-CZ 3.64Å; L29-F31 HydrophobicContact CG-CD2 4.47Å; L29-F31 HydrophobicContact CG-CE2 3.89Å; L29-F31 HydrophobicContact CG-CZ 4.37Å; L29-E312 HydrophobicContact CD2-CG 4.11Å; L29-I315 HydrophobicContact CD1-CG2 4.3Å; L29-I315 HydrophobicContact CD2-CG2 4.12Å; L29-L319 HydrophobicContact CD1-CD1 3.74Å; L29-L321 HydrophobicContact CD1-CD1 4.24Å
30I95.3Very high91.4Very high51 Ų5163.3 Ų63.326%0.26233%0.329SS..EExtended strand (participates in β ladder)trans-126.9128.7173.3-65167.9000109.2M1 K2 V3 V4 R32M1-I30 HydrophobicContact CE-CD1 4.08Å; M1-I30 HydrophobicContact CE-CG1 4.29Å; M1-I30 HydrophobicContact CG-CD1 3.47Å; M1-I30 VanDerWaalsContact CG-CD1 3.47Å; M1-I30 HydrophobicContact CG-CG1 3.94Å; M1-I30 HydrophobicContact SD-CD1 3.69Å; M1-I30 HydrophobicContact SD-CG1 3.59Å; M1-I30 VanDerWaalsContact SD-CG1 3.59Å; K2-I30 PolarHBondContact O-N 3.48Å; V3-I30 CarbonylContact C-O 3.58Å; V3-I30 WeakPolarHBondContact CA-O 3.12Å; V4-I30 PolarHBondContact N-O 2.93Å; I30-R32 HydrophobicContact CG2-CG 4.04Å
31F96.4Very high91.5Very high10 Ų1064.5 Ų64.54%0.04434%0.337CS..EExtended strand (participates in β ladder)trans-93.9138170.7-66.3-102.7000110.5V4 V6 L21 L22 L29 I315V4-F31 HydrophobicContact CB-CD1 3.73Å; V4-F31 HydrophobicContact CB-CE1 3.96Å; V4-F31 HydrophobicContact CB-CG 4.22Å; V4-F31 HydrophobicContact CG1-CD1 3.78Å; V4-F31 HydrophobicContact CG1-CE1 3.83Å; V4-F31 HydrophobicContact CG2-CD1 4.25Å; V4-F31 HydrophobicContact CG2-CE1 4.06Å; V4-F31 HydrophobicContact CG2-CZ 4.29Å; V4-F31 CarbonylContact O-C 3.54Å; V4-F31 WeakPolarHBondContact O-CA 3.34Å; V6-F31 HydrophobicContact CG2-CB 4.45Å; V6-F31 HydrophobicContact CG2-CD1 3.97Å; L21-F31 HydrophobicContact CB-CD1 4.33Å; L21-F31 HydrophobicContact CB-CD2 3.9Å; L21-F31 HydrophobicContact CB-CE1 4.36Å; L21-F31 HydrophobicContact CB-CE2 3.95Å; L21-F31 HydrophobicContact CB-CG 4.12Å; L21-F31 HydrophobicContact CB-CZ 4.19Å; L21-F31 HydrophobicContact CD1-CE1 4.13Å; L21-F31 HydrophobicContact CD1-CE2 4.25Å; L21-F31 HydrophobicContact CD1-CZ 3.8Å; L21-F31 HydrophobicContact CD2-CE2 4.44Å; L21-F31 HydrophobicContact CG-CE2 4.45Å; L21-F31 HydrophobicContact CG-CZ 4.47Å; L21-F31 WeakPolarHBondContact O-CB 3.11Å; L21-F31 WeakPolarHBondContact O-CD2 3.27Å; L22-F31 HydrophobicContact CD2-CB 3.89Å; L22-F31 HydrophobicContact CG-CB 4.46Å; L29-F31 HydrophobicContact CD2-CD2 4.47Å; L29-F31 HydrophobicContact CD2-CE2 3.46Å; L29-F31 VanDerWaalsContact CD2-CE2 3.46Å; L29-F31 HydrophobicContact CD2-CZ 3.64Å; L29-F31 HydrophobicContact CG-CD2 4.47Å; L29-F31 HydrophobicContact CG-CE2 3.89Å; L29-F31 HydrophobicContact CG-CZ 4.37Å; F31-I315 HydrophobicContact CE1-CD1 3.69Å; F31-I315 HydrophobicContact CZ-CD1 3.95Å
32R95.7Very high91.6Very high116 Ų11671.3 Ų71.344%0.43837%0.369SS..EExtended strand (participates in β ladder)trans-136.1128.8176.6-65-175.1-177.8169.90.8110.1V3 V4 G5 V6 I30 I34 F46V3-R32 HydrophobicContact CG1-CG 4.18Å; V4-R32 PolarHBondContact O-N 3.08Å; G5-R32 CarbonylContact C-O 3.59Å; G5-R32 WeakPolarHBondContact CA-O 3.41Å; V6-R32 PolarHBondContact N-O 2.93Å; I30-R32 HydrophobicContact CG2-CG 4.04Å; R32-I34 PolarHBondContact O-N 3.48Å; R32-F46 HydrophobicContact CB-CE1 4.36Å
33K96.5Very high91.7Very high100 Ų10071.2 Ų71.244%0.43537%0.367SS..EExtended strand (participates in β ladder)trans-70.4129.1173.8-169.1174.8179-1770110.1D10 L22D10-K33 WeakPolarHBondContact OD1-CE 3.32Å; D10-K33 IonicContact OD1-NZ 3.86Å; D10-K33 PolarHBondContact OD1-NZ 2.77Å; D10-K33 IonicContact OD2-NZ 2.62Å; D10-K33 PolarHBondContact OD2-NZ 2.86Å; L22-K33 HydrophobicContact CD2-CB 4.34Å
34I96.9Very high91.8Very high4 Ų465.1 Ų65.12%0.02135%0.346CS..  trans-83.7126.4173.9-68.1166.1000108.2V6 W7 R32 P36 I40 F46 V49V6-I34 PolarHBondContact O-N 3.4Å; W7-I34 HydrophobicContact CB-CB 4.06Å; W7-I34 HydrophobicContact CB-CD1 4Å; W7-I34 HydrophobicContact CB-CG2 4.42Å; W7-I34 HydrophobicContact CD2-CB 4.5Å; W7-I34 HydrophobicContact CD2-CG2 3.89Å; W7-I34 HydrophobicContact CE3-CD1 4.4Å; W7-I34 HydrophobicContact CE3-CG2 3.97Å; W7-I34 HydrophobicContact CG-CB 4.25Å; W7-I34 HydrophobicContact CG-CG2 4.13Å; W7-I34 HydrophobicContact CZ3-CG2 4.5Å; R32-I34 PolarHBondContact O-N 3.48Å; I34-P36 WeakPolarHBondContact O-CD 3.35Å; I34-I40 HydrophobicContact CD1-CD1 3.82Å; I34-I40 HydrophobicContact CD1-CG1 4.36Å; I34-F46 HydrophobicContact CD1-CD2 4.44Å; I34-F46 HydrophobicContact CD1-CE2 3.98Å; I34-F46 HydrophobicContact CD1-CZ 4.13Å; I34-F46 HydrophobicContact CG1-CE1 4.4Å; I34-F46 HydrophobicContact CG1-CE2 3.99Å; I34-F46 HydrophobicContact CG1-CZ 3.72Å; I34-V49 HydrophobicContact CD1-CG1 4.12Å; I34-V49 HydrophobicContact CD1-CG2 4.39Å
35N93.4Very high92.2Very high68 Ų6866.6 Ų66.636%0.36436%0.362SS..  trans-81.2114.4171.7-175.6-12.5000109.5C37 I38 Q43N35-C37 PolarHBondContact O-N 3.36Å; N35-C37 VanDerWaalsContact O-N 3.16Å; N35-C37 VanDerWaalsContact OD1-CB 3.3Å; N35-C37 WeakPolarHBondContact OD1-CB 3.38Å; N35-C37 PolarHBondContact OD1-N 3.18Å; N35-I38 HydrophobicContact CB-CB 4.48Å; N35-I38 HydrophobicContact CB-CD1 4.23Å; N35-I38 HydrophobicContact CB-CG1 4.38Å; N35-I38 WeakPolarHBondContact ND2-CD1 3.2Å; N35-I38 PolarHBondContact O-N 3.31Å; N35-Q43 PolarHBondContact O-NE2 2.85Å
36P89.8Confident93.2Very high57 Ų5757.6 Ų57.637%0.3732%0.323SS..THydrogen-bonded Turntrans-68-12.2-179.628.3-35.7000113.8W7 I34W7-P36 HydrophobicContact CZ2-CB 4.2Å; I34-P36 WeakPolarHBondContact O-CD 3.35Å
37C87.3Confident93.7Very high92 Ų9257.5 Ų57.562%0.62233%0.325SS*.THydrogen-bonded Turntrans-86.5-9.6178-61.10000113.3N35N35-C37 PolarHBondContact O-N 3.36Å; N35-C37 VanDerWaalsContact O-N 3.16Å; N35-C37 VanDerWaalsContact OD1-CB 3.3Å; N35-C37 WeakPolarHBondContact OD1-CB 3.38Å; N35-C37 PolarHBondContact OD1-N 3.18Å
38I90.8Very high94.1Very high77 Ų7752 Ų5240%0.39529%0.287SS..SBendtrans-115.9148.9-179.6-58.6174000108N35 I40 E42 Q43N35-I38 HydrophobicContact CB-CB 4.48Å; N35-I38 HydrophobicContact CB-CD1 4.23Å; N35-I38 HydrophobicContact CB-CG1 4.38Å; N35-I38 WeakPolarHBondContact ND2-CD1 3.2Å; N35-I38 PolarHBondContact O-N 3.31Å; I38-I40 PolarHBondContact O-N 3.46Å; I38-E42 HydrophobicContact CG2-CB 4.29Å; I38-E42 WeakPolarHBondContact CG2-OE2 3.42Å; I38-Q43 HydrophobicContact CG2-CG 4.15Å; I38-Q43 PolarHBondContact O-NE2 3.21Å
39S90.3Very high94.3Very high45 Ų4550.3 Ų50.332%0.31528%0.278SS..  trans-55.5129174.4-178.30000110.2S41 E42 Q43S39-S41 PolarHBondContact O-N 3.16Å; S39-S41 PolarHBondContact OG-N 3.49Å; S39-E42 PolarHBondContact O-N 3.47Å; S39-E42 VanDerWaalsContact O-N 3.08Å; S39-Q43 PolarHBondContact O-NE2 3.49Å
40I94Very high94.4Very high1 Ų150.3 Ų50.31%0.00528%0.278CS..G310 helixtrans-62.3-29.2177.3179.4168.9000111.3W7 I34 I38 E42 Q43 F46 V49 Y75W7-I40 HydrophobicContact CE3-CD1 3.77Å; W7-I40 HydrophobicContact CZ3-CB 4.1Å; W7-I40 HydrophobicContact CZ3-CD1 3.66Å; W7-I40 HydrophobicContact CZ3-CG1 4.42Å; W7-I40 HydrophobicContact CZ3-CG2 4.27Å; I34-I40 HydrophobicContact CD1-CD1 3.82Å; I34-I40 HydrophobicContact CD1-CG1 4.36Å; I38-I40 PolarHBondContact O-N 3.46Å; I40-E42 PolarHBondContact O-N 3Å; I40-Q43 PolarHBondContact O-N 3.45Å; I40-Q43 VanDerWaalsContact O-N 3.1Å; I40-F46 HydrophobicContact CG1-CD2 4.33Å; I40-F46 HydrophobicContact CG1-CE2 3.96Å; I40-V49 HydrophobicContact CD1-CG2 4.31Å; I40-Y75 HydrophobicContact CB-CD2 4.27Å; I40-Y75 HydrophobicContact CB-CG 4.27Å; I40-Y75 HydrophobicContact CD1-CD1 3.49Å; I40-Y75 VanDerWaalsContact CD1-CD1 3.49Å; I40-Y75 HydrophobicContact CD1-CD2 4.47Å; I40-Y75 HydrophobicContact CD1-CE1 3.71Å; I40-Y75 HydrophobicContact CD1-CG 3.92Å; I40-Y75 HydrophobicContact CG1-CD1 3.9Å; I40-Y75 HydrophobicContact CG1-CD2 4Å; I40-Y75 HydrophobicContact CG1-CE1 3.97Å; I40-Y75 HydrophobicContact CG1-CE2 4.06Å; I40-Y75 HydrophobicContact CG1-CG 3.93Å; I40-Y75 HydrophobicContact CG2-CD1 4.17Å; I40-Y75 HydrophobicContact CG2-CD2 3.57Å; I40-Y75 HydrophobicContact CG2-CE2 4.42Å; I40-Y75 HydrophobicContact CG2-CG 3.42Å; I40-Y75 VanDerWaalsContact CG2-CG 3.42Å
41S92.3Very high94.5Very high75 Ų7548 Ų4852%0.52427%0.266SS..G310 helixtrans-61.6-24.9174.9-56.50000113.5S39S39-S41 PolarHBondContact O-N 3.16Å; S39-S41 PolarHBondContact OG-N 3.49Å
42E93.7Very high94.5Very high149 Ų14949.9 Ų49.970%0.69627%0.274SS*.G310 helixtrans-88.5-8.8179.2-66.2167.6-161.300112.9I38 S39 I40I38-E42 HydrophobicContact CG2-CB 4.29Å; I38-E42 WeakPolarHBondContact CG2-OE2 3.42Å; S39-E42 PolarHBondContact O-N 3.47Å; S39-E42 VanDerWaalsContact O-N 3.08Å; I40-E42 PolarHBondContact O-N 3Å
43Q95.7Very high94.5Very high36 Ų3644.3 Ų44.317%0.16825%0.253CS..THydrogen-bonded Turntrans-105.4-12.3-172.5-63.4178.471.600113.2N35 I38 S39 I40 F46N35-Q43 PolarHBondContact O-NE2 2.85Å; I38-Q43 HydrophobicContact CG2-CG 4.15Å; I38-Q43 PolarHBondContact O-NE2 3.21Å; S39-Q43 PolarHBondContact O-NE2 3.49Å; I40-Q43 PolarHBondContact O-N 3.45Å; I40-Q43 VanDerWaalsContact O-N 3.1Å; Q43-F46 VanDerWaalsContact C-CZ 3.49Å; Q43-F46 HydrophobicContact CB-CE2 4.03Å; Q43-F46 HydrophobicContact CB-CZ 3.85Å; Q43-F46 WeakPolarHBondContact O-CZ 3.48Å
44G90.4Very high94.4Very high26 Ų2642.6 Ų42.627%0.26825%0.252SS..  trans-82.9-162.4178.300000114.1
45P94.5Very high94.2Very high104 Ų10444.5 Ų44.568%0.67526%0.261SS*.  cis-68.7144.61.129.2-34.9000112.1
46F97.4Very high94.3Very high5 Ų541.5 Ų41.52%0.02225%0.245CC..  trans-110.7146.1171.6-62-62.7000108.8V3 R32 I34 I40 Q43 V49 Y75 V82V3-F46 HydrophobicContact CG1-CD1 3.79Å; V3-F46 HydrophobicContact CG1-CE1 4.17Å; R32-F46 HydrophobicContact CB-CE1 4.36Å; I34-F46 HydrophobicContact CD1-CD2 4.44Å; I34-F46 HydrophobicContact CD1-CE2 3.98Å; I34-F46 HydrophobicContact CD1-CZ 4.13Å; I34-F46 HydrophobicContact CG1-CE1 4.4Å; I34-F46 HydrophobicContact CG1-CE2 3.99Å; I34-F46 HydrophobicContact CG1-CZ 3.72Å; I40-F46 HydrophobicContact CG1-CD2 4.33Å; I40-F46 HydrophobicContact CG1-CE2 3.96Å; Q43-F46 VanDerWaalsContact C-CZ 3.49Å; Q43-F46 HydrophobicContact CB-CE2 4.03Å; Q43-F46 HydrophobicContact CB-CZ 3.85Å; Q43-F46 WeakPolarHBondContact O-CZ 3.48Å; F46-V49 HydrophobicContact CB-CG2 4.26Å; F46-V49 HydrophobicContact CD2-CG2 4.37Å; F46-V49 HydrophobicContact CG-CG2 4.47Å; F46-Y75 HydrophobicContact CD2-CE1 4.47Å; F46-Y75 WeakPolarHBondContact CD2-OH 3.47Å; F46-V82 HydrophobicContact CB-CG1 4.36Å; F46-V82 WeakPolarHBondContact O-CG2 3.08Å
47D98.1Very high94.5Very high40 Ų4039.2 Ų39.221%0.21423%0.229CC..SBendtrans-92.9-33.2167.8-60.7-97.4000110.7K2 V3 L83 L319K2-D47 VanDerWaalsContact CA-OD2 3.27Å; K2-D47 WeakPolarHBondContact CA-OD2 3.43Å; K2-D47 HydrophobicContact CB-CB 4.5Å; K2-D47 HydrophobicContact CD-CB 4Å; K2-D47 WeakPolarHBondContact CD-OD1 3.22Å; K2-D47 IonicContact NZ-OD1 2.79Å; K2-D47 PolarHBondContact NZ-OD1 2.96Å; V3-D47 PolarHBondContact N-OD2 3.05Å; V3-D47 PolarHBondContact O-N 2.99Å; D47-L83 PolarHBondContact O-N 2.86Å; D47-L319 HydrophobicContact CB-CD2 3.67Å
48V98.3Very high94.8Very high0 Ų036.6 Ų36.60%021%0.212CC..EExtended strand (participates in β ladder)trans-134.2142.3177177.70000109.6V3 V4 G5 L83 I85 I315 L319V3-V48 PolarHBondContact O-N 2.68Å; V4-V48 CarbonylContact C-O 3.44Å; V4-V48 WeakPolarHBondContact CA-O 3.45Å; V4-V48 HydrophobicContact CG1-CB 4.37Å; V4-V48 HydrophobicContact CG1-CG1 4.33Å; V4-V48 HydrophobicContact CG2-CB 4.42Å; G5-V48 PolarHBondContact N-O 2.77Å; V48-L83 CarbonylContact C-O 3.54Å; V48-L83 VanDerWaalsContact CA-O 3.25Å; V48-L83 WeakPolarHBondContact CA-O 3.49Å; V48-L83 HydrophobicContact CG2-CB 4.09Å; V48-L83 HydrophobicContact CG2-CD1 4.39Å; V48-I85 HydrophobicContact CG1-CD1 3.77Å; V48-I85 HydrophobicContact CG1-CG1 3.98Å; V48-I315 HydrophobicContact CG2-CG2 4.49Å; V48-L319 HydrophobicContact CG2-CD1 3.86Å; V48-L319 HydrophobicContact CG2-CD2 3.67Å; V48-L319 HydrophobicContact CG2-CG 3.65Å
49V98.2Very high94.7Very high0 Ų034.8 Ų34.80%021%0.212CC..EExtended strand (participates in β ladder)trans-113.3106.3165.4176.40000108.9G5 I34 I40 F46 H51 Y75 V82 L83 F84 I85G5-V49 CarbonylContact O-C 3.58Å; G5-V49 WeakPolarHBondContact O-CA 3.48Å; I34-V49 HydrophobicContact CD1-CG1 4.12Å; I34-V49 HydrophobicContact CD1-CG2 4.39Å; I40-V49 HydrophobicContact CD1-CG2 4.31Å; F46-V49 HydrophobicContact CB-CG2 4.26Å; F46-V49 HydrophobicContact CD2-CG2 4.37Å; F46-V49 HydrophobicContact CG-CG2 4.47Å; V49-H51 HydrophobicContact CG1-CB 4.17Å; V49-Y75 HydrophobicContact CG2-CE1 4.17Å; V49-V82 HydrophobicContact CG2-CG1 3.83Å; V49-L83 PolarHBondContact N-O 3.45Å; V49-F84 HydrophobicContact CB-CD1 3.77Å; V49-F84 HydrophobicContact CB-CE1 3.84Å; V49-F84 HydrophobicContact CB-CG 4.49Å; V49-F84 HydrophobicContact CG1-CD1 4.06Å; V49-F84 HydrophobicContact CG1-CE1 4.09Å; V49-F84 HydrophobicContact CG2-CD1 4.48Å; V49-F84 HydrophobicContact CG2-CE1 4.08Å; V49-F84 HydrophobicContact CG2-CZ 4.47Å; V49-F84 WeakPolarHBondContact O-CA 3.46Å; V49-I85 PolarHBondContact O-N 2.81Å
50L98.2Very high94.7Very high0 Ų034.9 Ų34.90%021%0.21CC..EExtended strand (participates in β ladder)trans-86.2118.5170.3176.167.9000108.4V4 G5 V6 W7 M8 L18 I85 L267 F298 L311 I315V4-L50 HydrophobicContact CG1-CB 4.07Å; G5-L50 PolarHBondContact O-N 2.98Å; V6-L50 WeakPolarHBondContact CA-O 3.33Å; W7-L50 PolarHBondContact N-O 3.27Å; M8-L50 HydrophobicContact CE-CD2 4.14Å; M8-L50 HydrophobicContact CE-CG 3.91Å; L18-L50 HydrophobicContact CD1-CD2 4.47Å; L18-L50 HydrophobicContact CD2-CD2 3.98Å; L50-I85 HydrophobicContact CD1-CB 4.01Å; L50-I85 HydrophobicContact CD1-CG2 3.9Å; L50-L267 HydrophobicContact CD1-CD1 3.69Å; L50-F298 HydrophobicContact CD1-CE1 3.66Å; L50-F298 HydrophobicContact CD1-CZ 4.14Å; L50-F298 HydrophobicContact CG-CE1 4.17Å; L50-L311 HydrophobicContact CD1-CD1 4.01Å; L50-L311 HydrophobicContact CD2-CD1 4.3Å; L50-L311 HydrophobicContact CD2-CD2 4Å; L50-I315 HydrophobicContact CD2-CD1 4.5Å
51H97.6Very high94.6Very high3 Ų340 Ų401%0.01425%0.245CC..EExtended strand (participates in β ladder)trans-141.9153.2-17178.193.5000115.3W7 V49 I53 F72 I85 D86 L91 F298W7-H51 HydrophobicContact CB-CB 4.03Å; W7-H51 CarbonylContact O-C 3.6Å; W7-H51 WeakPolarHBondContact O-CA 3.39Å; W7-H51 WeakPolarHBondContact O-CB 3.32Å; V49-H51 HydrophobicContact CG1-CB 4.17Å; H51-I53 HydrophobicContact CB-CD1 4.38Å; H51-I53 HydrophobicContact CB-CG1 4.1Å; H51-F72 AromaticContact CD2-CZ 3.88Å; H51-F72 AromaticContact CE1-CE1 3.96Å; H51-F72 AromaticContact CE1-CZ 3.38Å; H51-F72 WeakPolarHBondContact CE1-CZ 3.26Å; H51-F72 AromaticContact CG-CZ 3.87Å; H51-F72 AromaticContact ND1-CZ 3.58Å; H51-F72 AromaticContact NE2-CZ 3.56Å; H51-I85 PolarHBondContact CD2-O 3.39Å; H51-I85 PolarHBondContact N-O 3.08Å; H51-I85 VanDerWaalsContact N-O 3.11Å; H51-D86 PolarHBondContact NE2-O 3.1Å; H51-L91 VanDerWaalsContact CE1-CD1 3.47Å; H51-L91 WeakPolarHBondContact CE1-CD1 3.3Å; H51-F298 WeakPolarHBondContact O-CD1 3.37Å
52K96.5Very high94.6Very high49 Ų4938.7 Ų38.721%0.21324%0.236CC..EExtended strand (participates in β ladder)trans-149.274.5166-167.7-177.6-172.3171.10107.9W7 M8 K12 P54 L57 I297 F298W7-K52 PolarHBondContact O-N 2.84Å; M8-K52 HydrophobicContact CB-CB 3.99Å; K12-K52 HydrophobicContact CD-CD 4.08Å; K12-K52 HydrophobicContact CG-CD 4.18Å; K52-P54 VanDerWaalsContact O-CD 3.27Å; K52-P54 WeakPolarHBondContact O-CD 3.39Å; K52-L57 HydrophobicContact CG-CD1 3.62Å; K52-I297 VanDerWaalsContact CE-O 3.27Å; K52-I297 WeakPolarHBondContact CE-O 3.49Å; K52-I297 PolarHBondContact NZ-O 2.6Å; K52-F298 HydrophobicContact CB-CD1 4.03Å; K52-F298 HydrophobicContact CB-CG 4.42Å; K52-F298 HydrophobicContact CD-CB 3.94Å; K52-F298 HydrophobicContact CD-CG 4.22Å; K52-F298 WeakPolarHBondContact CE-O 3.44Å; K52-F298 HydrophobicContact CG-CB 4.3Å; K52-F298 PolarHBondContact NZ-O 2.89Å
53I95.5Very high94.7Very high0 Ų039.7 Ų39.70%024%0.238CC..  trans-81.3112.4-173.4-54.7172.9000109.4W7 H51 E55 F56 L57 I68 F72W7-I53 HydrophobicContact CB-CG1 4.33Å; W7-I53 HydrophobicContact CD2-CD1 3.45Å; W7-I53 VanDerWaalsContact CD2-CD1 3.45Å; W7-I53 HydrophobicContact CD2-CG1 3.89Å; W7-I53 HydrophobicContact CE3-CD1 3.66Å; W7-I53 HydrophobicContact CG-CD1 3.83Å; W7-I53 HydrophobicContact CG-CG1 3.74Å; W7-I53 HydrophobicContact CH2-CD1 4.4Å; W7-I53 HydrophobicContact CZ2-CD1 4.23Å; W7-I53 HydrophobicContact CZ3-CD1 4.13Å; H51-I53 HydrophobicContact CB-CD1 4.38Å; H51-I53 HydrophobicContact CB-CG1 4.1Å; I53-E55 VanDerWaalsContact C-N 3.34Å; I53-E55 HydrophobicContact CG2-CB 4.45Å; I53-E55 PolarHBondContact O-N 2.8Å; I53-F56 HydrophobicContact CB-CB 3.89Å; I53-F56 HydrophobicContact CG2-CB 3.99Å; I53-F56 PolarHBondContact O-N 3.43Å; I53-L57 WeakPolarHBondContact O-CG 3.32Å; I53-L57 PolarHBondContact O-N 2.87Å; I53-I68 HydrophobicContact CG2-CG2 3.76Å; I53-F72 HydrophobicContact CD1-CB 4.08Å; I53-F72 HydrophobicContact CD1-CD1 3.88Å; I53-F72 HydrophobicContact CD1-CD2 3.49Å; I53-F72 VanDerWaalsContact CD1-CD2 3.49Å; I53-F72 HydrophobicContact CD1-CE1 4.12Å; I53-F72 HydrophobicContact CD1-CE2 3.76Å; I53-F72 HydrophobicContact CD1-CG 3.55Å; I53-F72 HydrophobicContact CD1-CZ 4.06Å
54P93.3Very high94.5Very high64 Ų6445.3 Ų45.342%0.41626%0.258SS..Hα-helixtrans-60.1-40.7-176-24.935.7000113.5K52 F56 L57 S58K52-P54 VanDerWaalsContact O-CD 3.27Å; K52-P54 WeakPolarHBondContact O-CD 3.39Å; P54-F56 VanDerWaalsContact C-N 3.33Å; P54-F56 PolarHBondContact O-N 2.79Å; P54-L57 PolarHBondContact O-N 3.22Å; P54-S58 VanDerWaalsContact O-CB 3.26Å; P54-S58 WeakPolarHBondContact O-CB 3.39Å; P54-S58 PolarHBondContact O-N 2.84Å; P54-S58 PolarHBondContact O-OG 2.82Å
55E93.8Very high94.7Very high43 Ų4344.1 Ų44.120%0.20125%0.245CC..Hα-helixtrans-61.7-43.4179.5-63.588.3163.200110.8I53 S58 G59 D60 I68 I69I53-E55 VanDerWaalsContact C-N 3.34Å; I53-E55 HydrophobicContact CG2-CB 4.45Å; I53-E55 PolarHBondContact O-N 2.8Å; E55-S58 PolarHBondContact O-OG 3.26Å; E55-G59 PolarHBondContact O-N 2.97Å; E55-G59 VanDerWaalsContact O-N 3.12Å; E55-D60 HydrophobicContact CB-CB 3.98Å; E55-D60 HydrophobicContact CG-CB 4.28Å; E55-D60 PolarHBondContact O-N 2.91Å; E55-I68 HydrophobicContact CB-CG2 4.21Å; E55-I68 HydrophobicContact CG-CD1 4.12Å; E55-I68 WeakPolarHBondContact OE1-CD1 3.25Å; E55-I69 HydrophobicContact CB-CG1 4.46Å; E55-I69 WeakPolarHBondContact O-CD1 3.33Å
56F95.1Very high94.6Very high6 Ų642.7 Ų42.73%0.02623%0.23CC..Hα-helixtrans-65.3-49.6176.4177.1-105.8000112.7I53 P54 S58 G59 I69 F72 I73 P88 L91 R92I53-F56 HydrophobicContact CB-CB 3.89Å; I53-F56 HydrophobicContact CG2-CB 3.99Å; I53-F56 PolarHBondContact O-N 3.43Å; P54-F56 VanDerWaalsContact C-N 3.33Å; P54-F56 PolarHBondContact O-N 2.79Å; F56-S58 VanDerWaalsContact C-N 3.31Å; F56-S58 PolarHBondContact O-N 2.78Å; F56-G59 PolarHBondContact O-N 3.07Å; F56-I69 HydrophobicContact CB-CG1 4.29Å; F56-I69 HydrophobicContact CD2-CG2 4.26Å; F56-F72 HydrophobicContact CD1-CE1 4.07Å; F56-F72 HydrophobicContact CD2-CD1 4.01Å; F56-F72 HydrophobicContact CD2-CE1 4.15Å; F56-F72 HydrophobicContact CE1-CE1 4.18Å; F56-F72 HydrophobicContact CE2-CD1 4.4Å; F56-F72 HydrophobicContact CE2-CE1 4.28Å; F56-F72 HydrophobicContact CG-CD1 4.12Å; F56-F72 HydrophobicContact CG-CE1 4.06Å; F56-F72 HydrophobicContact CZ-CE1 4.3Å; F56-I73 HydrophobicContact CE2-CD1 3.91Å; F56-P88 HydrophobicContact CZ-CB 4.48Å; F56-P88 WeakPolarHBondContact CZ-O 3.35Å; F56-L91 HydrophobicContact CE1-CB 3.74Å; F56-L91 HydrophobicContact CE1-CD1 4.42Å; F56-L91 HydrophobicContact CZ-CB 4.33Å; F56-R92 HydrophobicContact CZ-CB 4.18Å
57L94.4Very high94.5Very high8 Ų848.7 Ų48.74%0.04226%0.256CS..Hα-helixtrans-68.3-30.5-177.2-66.7178000112.9K52 I53 P54 L91 L95 H150 I297K52-L57 HydrophobicContact CG-CD1 3.62Å; I53-L57 WeakPolarHBondContact O-CG 3.32Å; I53-L57 PolarHBondContact O-N 2.87Å; P54-L57 PolarHBondContact O-N 3.22Å; L57-L91 HydrophobicContact CD2-CD1 4.45Å; L57-L95 HydrophobicContact CD2-CD2 4.44Å; L57-H150 HydrophobicContact CB-CB 3.86Å; L57-H150 WeakPolarHBondContact O-CB 3.48Å; L57-I297 HydrophobicContact CD2-CG2 4.38Å
58S92.3Very high94.3Very high37 Ų3747.3 Ų47.326%0.25925%0.248SC..Hα-helixtrans-87.6-9.2178.263.50000114.4P54 E55 F56P54-S58 VanDerWaalsContact O-CB 3.26Å; P54-S58 WeakPolarHBondContact O-CB 3.39Å; P54-S58 PolarHBondContact O-N 2.84Å; P54-S58 PolarHBondContact O-OG 2.82Å; E55-S58 PolarHBondContact O-OG 3.26Å; F56-S58 VanDerWaalsContact C-N 3.31Å; F56-S58 PolarHBondContact O-N 2.78Å
59G89.9Confident94.1Very high39 Ų3948.3 Ų48.340%0.40225%0.253SS..THydrogen-bonded Turntrans63.740-172.900000112.8E55 F56 S61E55-G59 PolarHBondContact O-N 2.97Å; E55-G59 VanDerWaalsContact O-N 3.12Å; F56-G59 PolarHBondContact O-N 3.07Å; G59-S61 PolarHBondContact O-N 3.2Å; G59-S61 VanDerWaalsContact O-N 3.16Å
60D89.9Confident93.9Very high48 Ų4853.3 Ų53.326%0.25728%0.277SS..  trans-55.1118.8-173.5-176.87.2000112E55 S62 G65 Q66E55-D60 HydrophobicContact CB-CB 3.98Å; E55-D60 HydrophobicContact CG-CB 4.28Å; E55-D60 PolarHBondContact O-N 2.91Å; D60-S62 VanDerWaalsContact C-N 3.34Å; D60-S62 VanDerWaalsContact CG-OG 3.27Å; D60-S62 WeakPolarHBondContact OD1-CB 3.38Å; D60-S62 PolarHBondContact OD1-N 2.93Å; D60-S62 PolarHBondContact OD1-OG 3.35Å; D60-S62 VanDerWaalsContact OD1-OG 3.14Å; D60-S62 PolarHBondContact OD2-OG 3.45Å; D60-G65 WeakPolarHBondContact OD2-CA 3.3Å; D60-Q66 PolarHBondContact O-NE2 3.43Å
61S91Very high93.6Very high108 Ų10855 Ų5576%0.75529%0.289SS*.  trans-86.6-1.2-179.965.80000113.7G59G59-S61 PolarHBondContact O-N 3.2Å; G59-S61 VanDerWaalsContact O-N 3.16Å
62S94Very high93.5Very high47 Ų4754.9 Ų54.933%0.32929%0.288SS..SBendtrans-65.2149.7175.581.20000111D60 R64 G65 Q66D60-S62 VanDerWaalsContact C-N 3.34Å; D60-S62 VanDerWaalsContact CG-OG 3.27Å; D60-S62 WeakPolarHBondContact OD1-CB 3.38Å; D60-S62 PolarHBondContact OD1-N 2.93Å; D60-S62 PolarHBondContact OD1-OG 3.35Å; D60-S62 VanDerWaalsContact OD1-OG 3.14Å; D60-S62 PolarHBondContact OD2-OG 3.45Å; S62-R64 PolarHBondContact O-N 3.37Å; S62-R64 VanDerWaalsContact O-N 3.13Å; S62-G65 PolarHBondContact O-N 2.87Å; S62-G65 VanDerWaalsContact O-N 3.08Å; S62-G65 PolarHBondContact OG-N 2.62Å; S62-Q66 WeakPolarHBondContact O-CG 3.25Å; S62-Q66 PolarHBondContact O-N 2.87Å
63K94.2Very high93.4Very high170 Ų17054 Ų5474%0.73929%0.285SS*.Hα-helixtrans-55.7-33.5177.5-174.4176.4-177.31760112.5K67K63-K67 WeakPolarHBondContact O-CG 3.38Å; K63-K67 PolarHBondContact O-N 3.09Å
64R92.8Very high93.3Very high155 Ų15558 Ų5859%0.58531%0.307SS*.Hα-helixtrans-72.4-47.6176.2-179.9179.6173.9130.93.4111S62 K67 I68S62-R64 PolarHBondContact O-N 3.37Å; S62-R64 VanDerWaalsContact O-N 3.13Å; R64-K67 PolarHBondContact O-N 3.31Å; R64-I68 HydrophobicContact CG-CD1 4.15Å; R64-I68 WeakPolarHBondContact O-CG1 3.04Å; R64-I68 PolarHBondContact O-N 2.83Å
65G93.1Very high93.4Very high0 Ų055.3 Ų55.30%029%0.288CS..Hα-helixtrans-61.5-44.117900000112.7D60 S62 K67 I68 I69D60-G65 WeakPolarHBondContact OD2-CA 3.3Å; S62-G65 PolarHBondContact O-N 2.87Å; S62-G65 VanDerWaalsContact O-N 3.08Å; S62-G65 PolarHBondContact OG-N 2.62Å; G65-K67 PolarHBondContact O-N 2.95Å; G65-I68 WeakPolarHBondContact O-CB 3.33Å; G65-I68 PolarHBondContact O-N 3.18Å; G65-I68 VanDerWaalsContact O-N 3.13Å; G65-I69 WeakPolarHBondContact O-CD1 3.49Å; G65-I69 VanDerWaalsContact O-CG1 3.26Å; G65-I69 WeakPolarHBondContact O-CG1 3.37Å; G65-I69 PolarHBondContact O-N 2.79Å
66Q94.1Very high93.5Very high75 Ų7554.2 Ų54.235%0.3529%0.287SS..Hα-helixtrans-59.6-43.6175.1-70-63.8-37.900112.2D60 S62 I68 I69 E70D60-Q66 PolarHBondContact O-NE2 3.43Å; S62-Q66 WeakPolarHBondContact O-CG 3.25Å; S62-Q66 PolarHBondContact O-N 2.87Å; Q66-I68 VanDerWaalsContact C-N 3.33Å; Q66-I68 PolarHBondContact O-N 3.25Å; Q66-I69 PolarHBondContact O-N 2.95Å; Q66-E70 WeakPolarHBondContact O-CB 3.42Å; Q66-E70 VanDerWaalsContact O-CG 3.25Å; Q66-E70 WeakPolarHBondContact O-CG 3.07Å; Q66-E70 PolarHBondContact O-N 2.87Å
67K93.7Very high93.5Very high131 Ų13161.7 Ų61.757%0.5732%0.319SS*.Hα-helixtrans-60.4-40.6174.1-77-179.3174.7-164.80113K63 R64 G65 S71K63-K67 WeakPolarHBondContact O-CG 3.38Å; K63-K67 PolarHBondContact O-N 3.09Å; R64-K67 PolarHBondContact O-N 3.31Å; G65-K67 PolarHBondContact O-N 2.95Å; K67-S71 VanDerWaalsContact O-CB 3.22Å; K67-S71 WeakPolarHBondContact O-CB 3.38Å; K67-S71 PolarHBondContact O-N 3.15Å
68I93.9Very high93.6Very high10 Ų1066.8 Ų66.85%0.05135%0.346CS..Hα-helixtrans-64.1-47.7176.8-73.7169000110.3W7 I53 E55 R64 G65 Q66 S71 F72W7-I68 HydrophobicContact CZ2-CG2 3.88Å; I53-I68 HydrophobicContact CG2-CG2 3.76Å; E55-I68 HydrophobicContact CB-CG2 4.21Å; E55-I68 HydrophobicContact CG-CD1 4.12Å; E55-I68 WeakPolarHBondContact OE1-CD1 3.25Å; R64-I68 HydrophobicContact CG-CD1 4.15Å; R64-I68 WeakPolarHBondContact O-CG1 3.04Å; R64-I68 PolarHBondContact O-N 2.83Å; G65-I68 WeakPolarHBondContact O-CB 3.33Å; G65-I68 PolarHBondContact O-N 3.18Å; G65-I68 VanDerWaalsContact O-N 3.13Å; Q66-I68 VanDerWaalsContact C-N 3.33Å; Q66-I68 PolarHBondContact O-N 3.25Å; I68-S71 PolarHBondContact O-N 3.23Å; I68-F72 WeakPolarHBondContact O-CB 3.34Å; I68-F72 PolarHBondContact O-N 3.14Å
69I94.1Very high93.8Very high21 Ų2166.7 Ų66.711%0.10834%0.343CS..Hα-helixtrans-61.2-48.6178.2-67.1161.8000110.9E55 F56 G65 Q66 S71 F72 I73E55-I69 HydrophobicContact CB-CG1 4.46Å; E55-I69 WeakPolarHBondContact O-CD1 3.33Å; F56-I69 HydrophobicContact CB-CG1 4.29Å; F56-I69 HydrophobicContact CD2-CG2 4.26Å; G65-I69 WeakPolarHBondContact O-CD1 3.49Å; G65-I69 VanDerWaalsContact O-CG1 3.26Å; G65-I69 WeakPolarHBondContact O-CG1 3.37Å; G65-I69 PolarHBondContact O-N 2.79Å; Q66-I69 PolarHBondContact O-N 2.95Å; I69-S71 PolarHBondContact O-N 3.4Å; I69-F72 PolarHBondContact O-N 3.45Å; I69-I73 HydrophobicContact CG2-CG1 4.27Å; I69-I73 WeakPolarHBondContact O-CB 3.49Å; I69-I73 VanDerWaalsContact O-CG1 3.3Å; I69-I73 WeakPolarHBondContact O-CG1 3.46Å; I69-I73 PolarHBondContact O-N 3.43Å
70E93.6Very high94Very high106 Ų10670.3 Ų70.350%0.49536%0.359SS..Hα-helixtrans-60-46.1178.3-75.2171.5-176.900111.3Q66 F72 I73 N74Q66-E70 WeakPolarHBondContact O-CB 3.42Å; Q66-E70 VanDerWaalsContact O-CG 3.25Å; Q66-E70 WeakPolarHBondContact O-CG 3.07Å; Q66-E70 PolarHBondContact O-N 2.87Å; E70-F72 PolarHBondContact O-N 3.2Å; E70-I73 PolarHBondContact O-N 3.24Å; E70-N74 WeakPolarHBondContact O-CB 3.45Å; E70-N74 PolarHBondContact O-N 2.8Å; E70-N74 PolarHBondContact O-ND2 3.18Å; E70-N74 VanDerWaalsContact O-ND2 3.17Å
71S93.3Very high94.3Very high36 Ų3674 Ų7425%0.25238%0.375SS..Hα-helixtrans-57.2-48175.8-1780000111.5K67 I68 I69 Y75K67-S71 VanDerWaalsContact O-CB 3.22Å; K67-S71 WeakPolarHBondContact O-CB 3.38Å; K67-S71 PolarHBondContact O-N 3.15Å; I68-S71 PolarHBondContact O-N 3.23Å; I69-S71 PolarHBondContact O-N 3.4Å; S71-Y75 WeakPolarHBondContact O-CB 3.37Å; S71-Y75 PolarHBondContact O-N 3.08Å
72F94.6Very high94.6Very high0 Ų069.2 Ų69.20%034%0.341CS..Hα-helixtrans-61.8-48.9178.8175.5-123.2000112.8W7 H51 I53 F56 I68 I69 E70 Y75 A76 F84 P88W7-F72 HydrophobicContact CE3-CD2 4.04Å; W7-F72 HydrophobicContact CH2-CB 4.03Å; W7-F72 HydrophobicContact CZ3-CB 3.93Å; W7-F72 AromaticContact CZ3-CD2 3.89Å; W7-F72 HydrophobicContact CZ3-CD2 3.89Å; W7-F72 HydrophobicContact CZ3-CG 4.36Å; H51-F72 AromaticContact CD2-CZ 3.88Å; H51-F72 AromaticContact CE1-CE1 3.96Å; H51-F72 AromaticContact CE1-CZ 3.38Å; H51-F72 WeakPolarHBondContact CE1-CZ 3.26Å; H51-F72 AromaticContact CG-CZ 3.87Å; H51-F72 AromaticContact ND1-CZ 3.58Å; H51-F72 AromaticContact NE2-CZ 3.56Å; I53-F72 HydrophobicContact CD1-CB 4.08Å; I53-F72 HydrophobicContact CD1-CD1 3.88Å; I53-F72 HydrophobicContact CD1-CD2 3.49Å; I53-F72 VanDerWaalsContact CD1-CD2 3.49Å; I53-F72 HydrophobicContact CD1-CE1 4.12Å; I53-F72 HydrophobicContact CD1-CE2 3.76Å; I53-F72 HydrophobicContact CD1-CG 3.55Å; I53-F72 HydrophobicContact CD1-CZ 4.06Å; F56-F72 HydrophobicContact CD1-CE1 4.07Å; F56-F72 HydrophobicContact CD2-CD1 4.01Å; F56-F72 HydrophobicContact CD2-CE1 4.15Å; F56-F72 HydrophobicContact CE1-CE1 4.18Å; F56-F72 HydrophobicContact CE2-CD1 4.4Å; F56-F72 HydrophobicContact CE2-CE1 4.28Å; F56-F72 HydrophobicContact CG-CD1 4.12Å; F56-F72 HydrophobicContact CG-CE1 4.06Å; F56-F72 HydrophobicContact CZ-CE1 4.3Å; I68-F72 WeakPolarHBondContact O-CB 3.34Å; I68-F72 PolarHBondContact O-N 3.14Å; I69-F72 PolarHBondContact O-N 3.45Å; E70-F72 PolarHBondContact O-N 3.2Å; F72-Y75 PolarHBondContact O-N 2.98Å; F72-A76 PolarHBondContact O-N 2.91Å; F72-A76 VanDerWaalsContact O-N 3.11Å; F72-F84 HydrophobicContact CD2-CE1 4.28Å; F72-F84 AromaticContact CE2-CD1 3.73Å; F72-F84 HydrophobicContact CE2-CD1 3.73Å; F72-F84 AromaticContact CE2-CE1 3.65Å; F72-F84 HydrophobicContact CE2-CE1 3.65Å; F72-F84 HydrophobicContact CZ-CD1 4.13Å; F72-F84 HydrophobicContact CZ-CE1 4.4Å; F72-P88 HydrophobicContact CD1-CB 4.5Å; F72-P88 HydrophobicContact CE1-CB 3.65Å; F72-P88 HydrophobicContact CE1-CG 3.81Å; F72-P88 HydrophobicContact CE2-CG 4.22Å; F72-P88 HydrophobicContact CZ-CB 3.9Å; F72-P88 HydrophobicContact CZ-CG 3.51Å
73I94.1Very high94.8Very high31 Ų3170.1 Ų70.116%0.15934%0.342CS..Hα-helixtrans-68.2-41.3-179.2-65-63.4000111.7F56 I69 E70 Y75 A76 K77 P88 M89F56-I73 HydrophobicContact CE2-CD1 3.91Å; I69-I73 HydrophobicContact CG2-CG1 4.27Å; I69-I73 WeakPolarHBondContact O-CB 3.49Å; I69-I73 VanDerWaalsContact O-CG1 3.3Å; I69-I73 WeakPolarHBondContact O-CG1 3.46Å; I69-I73 PolarHBondContact O-N 3.43Å; E70-I73 PolarHBondContact O-N 3.24Å; I73-Y75 VanDerWaalsContact C-N 3.34Å; I73-A76 PolarHBondContact O-N 3.5Å; I73-K77 WeakPolarHBondContact O-CB 3.44Å; I73-K77 PolarHBondContact O-N 3Å; I73-P88 HydrophobicContact CD1-CB 3.82Å; I73-M89 HydrophobicContact CD1-CE 3.73Å
74N94.4Very high95Very high83 Ų8363.5 Ų63.544%0.44431%0.313SS..Hα-helixtrans-65-39.6177.7-73.1-25000111.4E70 K77 N78E70-N74 WeakPolarHBondContact O-CB 3.45Å; E70-N74 PolarHBondContact O-N 2.8Å; E70-N74 PolarHBondContact O-ND2 3.18Å; E70-N74 VanDerWaalsContact O-ND2 3.17Å; N74-K77 PolarHBondContact O-N 3.43Å; N74-N78 VanDerWaalsContact O-CB 3.31Å; N74-N78 WeakPolarHBondContact O-CB 3.07Å; N74-N78 PolarHBondContact O-N 3.09Å; N74-N78 PolarHBondContact O-ND2 2.88Å
75Y95.9Very high95.2Very high8 Ų856.1 Ų56.13%0.03129%0.285CS..Hα-helixtrans-62.5-45.6175.4-175.3-100.4000112I40 F46 V49 S71 F72 I73 K77 N78 N79 V82 F84I40-Y75 HydrophobicContact CB-CD2 4.27Å; I40-Y75 HydrophobicContact CB-CG 4.27Å; I40-Y75 HydrophobicContact CD1-CD1 3.49Å; I40-Y75 VanDerWaalsContact CD1-CD1 3.49Å; I40-Y75 HydrophobicContact CD1-CD2 4.47Å; I40-Y75 HydrophobicContact CD1-CE1 3.71Å; I40-Y75 HydrophobicContact CD1-CG 3.92Å; I40-Y75 HydrophobicContact CG1-CD1 3.9Å; I40-Y75 HydrophobicContact CG1-CD2 4Å; I40-Y75 HydrophobicContact CG1-CE1 3.97Å; I40-Y75 HydrophobicContact CG1-CE2 4.06Å; I40-Y75 HydrophobicContact CG1-CG 3.93Å; I40-Y75 HydrophobicContact CG2-CD1 4.17Å; I40-Y75 HydrophobicContact CG2-CD2 3.57Å; I40-Y75 HydrophobicContact CG2-CE2 4.42Å; I40-Y75 HydrophobicContact CG2-CG 3.42Å; I40-Y75 VanDerWaalsContact CG2-CG 3.42Å; F46-Y75 HydrophobicContact CD2-CE1 4.47Å; F46-Y75 WeakPolarHBondContact CD2-OH 3.47Å; V49-Y75 HydrophobicContact CG2-CE1 4.17Å; S71-Y75 WeakPolarHBondContact O-CB 3.37Å; S71-Y75 PolarHBondContact O-N 3.08Å; F72-Y75 PolarHBondContact O-N 2.98Å; I73-Y75 VanDerWaalsContact C-N 3.34Å; Y75-K77 VanDerWaalsContact C-N 3.32Å; Y75-K77 PolarHBondContact O-N 3.08Å; Y75-N78 PolarHBondContact O-N 3.34Å; Y75-N79 WeakPolarHBondContact CD2-ND2 3.16Å; Y75-N79 VanDerWaalsContact CE2-ND2 3.33Å; Y75-N79 WeakPolarHBondContact CE2-ND2 3.35Å; Y75-N79 WeakPolarHBondContact O-CB 3.2Å; Y75-N79 PolarHBondContact O-N 3.46Å; Y75-N79 PolarHBondContact O-ND2 3.04Å; Y75-V82 HydrophobicContact CE1-CG1 4.23Å; Y75-V82 HydrophobicContact CE1-CG2 4.35Å; Y75-F84 HydrophobicContact CD1-CE1 4.38Å; Y75-F84 AromaticContact CD1-CZ 3.88Å; Y75-F84 HydrophobicContact CD1-CZ 3.88Å; Y75-F84 HydrophobicContact CE1-CZ 4.25Å
76A95.9Very high95.5Very high20 Ų2056.4 Ų56.417%0.16529%0.287CS..Hα-helixtrans-60.9-40.117600000112.6F72 I73 F84 P88F72-A76 PolarHBondContact O-N 2.91Å; F72-A76 VanDerWaalsContact O-N 3.11Å; I73-A76 PolarHBondContact O-N 3.5Å; A76-F84 VanDerWaalsContact CA-CZ 3.44Å; A76-F84 HydrophobicContact CB-CD2 4.39Å; A76-F84 HydrophobicContact CB-CE1 4Å; A76-F84 HydrophobicContact CB-CE2 3.66Å; A76-F84 HydrophobicContact CB-CZ 3.43Å; A76-F84 VanDerWaalsContact CB-CZ 3.43Å; A76-P88 HydrophobicContact CB-CG 3.9Å
77K95Very high95.5Very high163 Ų16354.8 Ų54.871%0.70928%0.284SS*.Hα-helixtrans-67.8-41177.5-174.9-179.4177.1-175.80112.7I73 N74 Y75I73-K77 WeakPolarHBondContact O-CB 3.44Å; I73-K77 PolarHBondContact O-N 3Å; N74-K77 PolarHBondContact O-N 3.43Å; Y75-K77 VanDerWaalsContact C-N 3.32Å; Y75-K77 PolarHBondContact O-N 3.08Å
78N95.4Very high95.6Very high114 Ų11448.8 Ų48.861%0.6126%0.258SS*.Hα-helixtrans-84.3-13.7-174.6-66.8-18.5000113.4N74 Y75 P80N74-N78 VanDerWaalsContact O-CB 3.31Å; N74-N78 WeakPolarHBondContact O-CB 3.07Å; N74-N78 PolarHBondContact O-N 3.09Å; N74-N78 PolarHBondContact O-ND2 2.88Å; Y75-N78 PolarHBondContact O-N 3.34Å; N78-P80 VanDerWaalsContact C-CD 3.49Å; N78-P80 WeakPolarHBondContact O-CD 3.4Å
79N96.3Very high95.6Very high36 Ų3653.1 Ų53.119%0.19328%0.279CS..  trans-127.267.7-178.8-57-87.3000111Y75 H81 V82Y75-N79 WeakPolarHBondContact CD2-ND2 3.16Å; Y75-N79 VanDerWaalsContact CE2-ND2 3.33Å; Y75-N79 WeakPolarHBondContact CE2-ND2 3.35Å; Y75-N79 WeakPolarHBondContact O-CB 3.2Å; Y75-N79 PolarHBondContact O-N 3.46Å; Y75-N79 PolarHBondContact O-ND2 3.04Å; N79-H81 PolarHBondContact O-N 3.45Å; N79-V82 HydrophobicContact CB-CB 4.33Å; N79-V82 HydrophobicContact CB-CG2 3.61Å; N79-V82 WeakPolarHBondContact O-CB 3.44Å; N79-V82 PolarHBondContact O-N 2.89Å
80P95.2Very high95.7Very high114 Ų11453 Ų5374%0.7428%0.281SS*.THydrogen-bonded Turntrans-65-13.1-175.127.3-36.7000114.4N78 V82N78-P80 VanDerWaalsContact C-CD 3.49Å; N78-P80 WeakPolarHBondContact O-CD 3.4Å; P80-V82 VanDerWaalsContact C-N 3.34Å
81H95.4Very high95.8Very high126 Ų12648.2 Ų48.258%0.58326%0.258SS*.THydrogen-bonded Turntrans-80.6-15.1174.760.7-86.3000113.1N79N79-H81 PolarHBondContact O-N 3.45Å
82V97.7Very high95.8Very high7 Ų753.5 Ų53.54%0.04227%0.272CS..SBendtrans-83.8126.4179.1-176.30000108.9F46 V49 Y75 N79 P80 F84F46-V82 HydrophobicContact CB-CG1 4.36Å; F46-V82 WeakPolarHBondContact O-CG2 3.08Å; V49-V82 HydrophobicContact CG2-CG1 3.83Å; Y75-V82 HydrophobicContact CE1-CG1 4.23Å; Y75-V82 HydrophobicContact CE1-CG2 4.35Å; N79-V82 HydrophobicContact CB-CB 4.33Å; N79-V82 HydrophobicContact CB-CG2 3.61Å; N79-V82 WeakPolarHBondContact O-CB 3.44Å; N79-V82 PolarHBondContact O-N 2.89Å; P80-V82 VanDerWaalsContact C-N 3.34Å; V82-F84 HydrophobicContact CB-CE2 4.11Å; V82-F84 HydrophobicContact CG1-CE2 4.1Å; V82-F84 HydrophobicContact CG1-CZ 4.29Å; V82-F84 WeakPolarHBondContact O-CD2 3.43Å; V82-F84 WeakPolarHBondContact O-CE2 3.16Å
83L97.8Very high95.8Very high67 Ų6757.1 Ų57.135%0.35130%0.297SS..EExtended strand (participates in β ladder)trans-82.6144.5176.4-58.6174.7000109.9D47 V48 V49 K318 L319D47-L83 PolarHBondContact O-N 2.86Å; V48-L83 CarbonylContact C-O 3.54Å; V48-L83 VanDerWaalsContact CA-O 3.25Å; V48-L83 WeakPolarHBondContact CA-O 3.49Å; V48-L83 HydrophobicContact CG2-CB 4.09Å; V48-L83 HydrophobicContact CG2-CD1 4.39Å; V49-L83 PolarHBondContact N-O 3.45Å; L83-K318 HydrophobicContact CD1-CB 3.95Å; L83-K318 WeakPolarHBondContact CD1-O 3.46Å; L83-L319 HydrophobicContact CD1-CD2 4.46Å
84F98.1Very high95.9Very high30 Ų3055.8 Ų55.813%0.13229%0.29CS..EExtended strand (participates in β ladder)trans-121130.6177.5-69.6-99.7000109.8V49 F72 Y75 A76 V82 D86 S87 P88V49-F84 HydrophobicContact CB-CD1 3.77Å; V49-F84 HydrophobicContact CB-CE1 3.84Å; V49-F84 HydrophobicContact CB-CG 4.49Å; V49-F84 HydrophobicContact CG1-CD1 4.06Å; V49-F84 HydrophobicContact CG1-CE1 4.09Å; V49-F84 HydrophobicContact CG2-CD1 4.48Å; V49-F84 HydrophobicContact CG2-CE1 4.08Å; V49-F84 HydrophobicContact CG2-CZ 4.47Å; V49-F84 WeakPolarHBondContact O-CA 3.46Å; F72-F84 HydrophobicContact CD2-CE1 4.28Å; F72-F84 AromaticContact CE2-CD1 3.73Å; F72-F84 HydrophobicContact CE2-CD1 3.73Å; F72-F84 AromaticContact CE2-CE1 3.65Å; F72-F84 HydrophobicContact CE2-CE1 3.65Å; F72-F84 HydrophobicContact CZ-CD1 4.13Å; F72-F84 HydrophobicContact CZ-CE1 4.4Å; Y75-F84 HydrophobicContact CD1-CE1 4.38Å; Y75-F84 AromaticContact CD1-CZ 3.88Å; Y75-F84 HydrophobicContact CD1-CZ 3.88Å; Y75-F84 HydrophobicContact CE1-CZ 4.25Å; A76-F84 VanDerWaalsContact CA-CZ 3.44Å; A76-F84 HydrophobicContact CB-CD2 4.39Å; A76-F84 HydrophobicContact CB-CE1 4Å; A76-F84 HydrophobicContact CB-CE2 3.66Å; A76-F84 HydrophobicContact CB-CZ 3.43Å; A76-F84 VanDerWaalsContact CB-CZ 3.43Å; V82-F84 HydrophobicContact CB-CE2 4.11Å; V82-F84 HydrophobicContact CG1-CE2 4.1Å; V82-F84 HydrophobicContact CG1-CZ 4.29Å; V82-F84 WeakPolarHBondContact O-CD2 3.43Å; V82-F84 WeakPolarHBondContact O-CE2 3.16Å; F84-D86 CarbonylContact O-C 3.54Å; F84-S87 PolarHBondContact O-N 3.08Å; F84-P88 HydrophobicContact CB-CG 4.37Å; F84-P88 HydrophobicContact CD1-CG 3.88Å; F84-P88 HydrophobicContact CE1-CG 4.33Å; F84-P88 HydrophobicContact CG-CG 4.01Å
85I98.3Very high95.9Very high1 Ų153.4 Ų53.41%0.00528%0.277CS..EExtended strand (participates in β ladder)trans-114.398.6175.7-56.9177.7000107.5V48 V49 L50 H51 L267 L314 I315 K318V48-I85 HydrophobicContact CG1-CD1 3.77Å; V48-I85 HydrophobicContact CG1-CG1 3.98Å; V49-I85 PolarHBondContact O-N 2.81Å; L50-I85 HydrophobicContact CD1-CB 4.01Å; L50-I85 HydrophobicContact CD1-CG2 3.9Å; H51-I85 PolarHBondContact CD2-O 3.39Å; H51-I85 PolarHBondContact N-O 3.08Å; H51-I85 VanDerWaalsContact N-O 3.11Å; I85-L267 HydrophobicContact CG2-CD1 3.54Å; I85-L267 HydrophobicContact CG2-CG 3.8Å; I85-L314 HydrophobicContact CD1-CG 4.33Å; I85-L314 HydrophobicContact CG2-CD2 3.99Å; I85-I315 HydrophobicContact CD1-CG1 3.69Å; I85-K318 HydrophobicContact CD1-CG 4.26Å
86D97.9Very high95.8Very high5 Ų554.2 Ų54.23%0.02728%0.283CS..SBendcis-93.1169.1-5.8-76.1-43.9000113.5H51 F84 L91 I265 D266 L267H51-D86 PolarHBondContact NE2-O 3.1Å; F84-D86 CarbonylContact O-C 3.54Å; D86-L91 HydrophobicContact CB-CD1 3.96Å; D86-L91 HydrophobicContact CB-CD2 4.02Å; D86-L91 HydrophobicContact CB-CG 3.92Å; D86-I265 HydrophobicContact CB-CB 4.24Å; D86-I265 HydrophobicContact CB-CG2 4.11Å; D86-I265 VanDerWaalsContact CG-CA 3.5Å; D86-I265 WeakPolarHBondContact OD1-CA 3.34Å; D86-I265 WeakPolarHBondContact OD2-CB 3.33Å; D86-D266 PolarHBondContact OD1-N 3.22Å; D86-D266 PolarHBondContact OD2-N 3.35Å; D86-D266 VanDerWaalsContact OD2-N 3.1Å; D86-L267 PolarHBondContact OD2-N 3.22Å
87S95.7Very high95.9Very high42 Ų4253.6 Ų53.629%0.29428%0.276SS..  trans-55.5130.4-179.3169.60000112.1F84 M89 S90 L91F84-S87 PolarHBondContact O-N 3.08Å; S87-M89 PolarHBondContact O-N 3.4Å; S87-M89 PolarHBondContact OG-N 3.31Å; S87-S90 WeakPolarHBondContact CB-OG 3.24Å; S87-S90 PolarHBondContact O-N 2.91Å; S87-S90 VanDerWaalsContact O-N 3.17Å; S87-L91 WeakPolarHBondContact O-CG 3.4Å; S87-L91 PolarHBondContact O-N 3.29Å
88P95.3Very high96Very high4 Ų448.2 Ų48.23%0.02626%0.255CS..Hα-helixtrans-56.7-36176.3-20.127.3000112.1F56 F72 I73 A76 F84 R92F56-P88 HydrophobicContact CZ-CB 4.48Å; F56-P88 WeakPolarHBondContact CZ-O 3.35Å; F72-P88 HydrophobicContact CD1-CB 4.5Å; F72-P88 HydrophobicContact CE1-CB 3.65Å; F72-P88 HydrophobicContact CE1-CG 3.81Å; F72-P88 HydrophobicContact CE2-CG 4.22Å; F72-P88 HydrophobicContact CZ-CB 3.9Å; F72-P88 HydrophobicContact CZ-CG 3.51Å; I73-P88 HydrophobicContact CD1-CB 3.82Å; A76-P88 HydrophobicContact CB-CG 3.9Å; F84-P88 HydrophobicContact CB-CG 4.37Å; F84-P88 HydrophobicContact CD1-CG 3.88Å; F84-P88 HydrophobicContact CE1-CG 4.33Å; F84-P88 HydrophobicContact CG-CG 4.01Å; P88-R92 VanDerWaalsContact O-CB 3.28Å; P88-R92 WeakPolarHBondContact O-CB 3.45Å; P88-R92 PolarHBondContact O-N 2.93Å
89M93.8Very high96Very high102 Ų10246.1 Ų46.150%0.50224%0.244SC..Hα-helixtrans-69.8-44.3179.7-64.6-59.110200111.3I73 S87 R92 C93I73-M89 HydrophobicContact CD1-CE 3.73Å; S87-M89 PolarHBondContact O-N 3.4Å; S87-M89 PolarHBondContact OG-N 3.31Å; M89-R92 PolarHBondContact O-N 2.97Å; M89-C93 PolarHBondContact O-N 3.47Å
90S96Very high96.1Very high19 Ų1944.4 Ų44.413%0.13324%0.235CC..Hα-helixtrans-59.4-48.9175.2-60.30000111.4S87 R92 C93 L263 K264S87-S90 WeakPolarHBondContact CB-OG 3.24Å; S87-S90 PolarHBondContact O-N 2.91Å; S87-S90 VanDerWaalsContact O-N 3.17Å; S90-R92 VanDerWaalsContact C-N 3.34Å; S90-R92 PolarHBondContact O-N 3.42Å; S90-C93 WeakPolarHBondContact O-CB 3.26Å; S90-C93 PolarHBondContact O-N 3.46Å; S90-L263 VanDerWaalsContact CB-O 3.24Å; S90-L263 WeakPolarHBondContact CB-O 3.44Å; S90-L263 PolarHBondContact OG-O 3.21Å; S90-K264 WeakPolarHBondContact CB-O 3.47Å; S90-K264 WeakPolarHBondContact OG-CB 3.49Å; S90-K264 PolarHBondContact OG-O 3.5Å; S90-K264 VanDerWaalsContact OG-O 3.08Å
91L96.3Very high96.3Very high4 Ų439 Ų392%0.02120%0.2CC..Hα-helixtrans-67.7-32.1-178.6-67.9-177.9000113H51 F56 L57 D86 S87 C93 L94 I265 I297H51-L91 VanDerWaalsContact CE1-CD1 3.47Å; H51-L91 WeakPolarHBondContact CE1-CD1 3.3Å; F56-L91 HydrophobicContact CE1-CB 3.74Å; F56-L91 HydrophobicContact CE1-CD1 4.42Å; F56-L91 HydrophobicContact CZ-CB 4.33Å; L57-L91 HydrophobicContact CD2-CD1 4.45Å; D86-L91 HydrophobicContact CB-CD1 3.96Å; D86-L91 HydrophobicContact CB-CD2 4.02Å; D86-L91 HydrophobicContact CB-CG 3.92Å; S87-L91 WeakPolarHBondContact O-CG 3.4Å; S87-L91 PolarHBondContact O-N 3.29Å; L91-C93 PolarHBondContact O-N 3.02Å; L91-L94 WeakPolarHBondContact O-CA 3.27Å; L91-L94 PolarHBondContact O-N 3.1Å; L91-I265 HydrophobicContact CD2-CG2 3.9Å; L91-I297 HydrophobicContact CD1-CG2 4.39Å; L91-I297 HydrophobicContact CD2-CB 4.49Å; L91-I297 HydrophobicContact CD2-CD1 3.87Å; L91-I297 HydrophobicContact CD2-CG1 4.1Å; L91-I297 HydrophobicContact CD2-CG2 3.57Å
92R93.5Very high96.4Very high147 Ų14735 Ų3556%0.55519%0.186SC*.Hα-helixtrans-60.3-32.6174.8-175174.9178.81350.5112.1F56 P88 M89 S90 L94 L95F56-R92 HydrophobicContact CZ-CB 4.18Å; P88-R92 VanDerWaalsContact O-CB 3.28Å; P88-R92 WeakPolarHBondContact O-CB 3.45Å; P88-R92 PolarHBondContact O-N 2.93Å; M89-R92 PolarHBondContact O-N 2.97Å; S90-R92 VanDerWaalsContact C-N 3.34Å; S90-R92 PolarHBondContact O-N 3.42Å; R92-L94 PolarHBondContact O-N 2.74Å; R92-L95 HydrophobicContact CG-CD1 4.35Å; R92-L95 WeakPolarHBondContact O-CG 3.3Å
93C93.9Very high96.4Very high77 Ų7736.4 Ų36.452%0.5220%0.196SC..THydrogen-bonded Turntrans-71.4-13.1174.5-65.50000112.9M89 S90 L91 N99M89-C93 PolarHBondContact O-N 3.47Å; S90-C93 WeakPolarHBondContact O-CB 3.26Å; S90-C93 PolarHBondContact O-N 3.46Å; L91-C93 PolarHBondContact O-N 3.02Å; C93-N99 WeakPolarHBondContact O-CB 3.49Å; C93-N99 PolarHBondContact O-ND2 3.37Å
94L95.6Very high96.4Very high2 Ų233.2 Ų33.21%0.0118%0.18CC..THydrogen-bonded Turntrans-114.515.8-171.9-56.7176.3000113.8L91 R92 T96 Q100 L263 I265 I297L91-L94 WeakPolarHBondContact O-CA 3.27Å; L91-L94 PolarHBondContact O-N 3.1Å; R92-L94 PolarHBondContact O-N 2.74Å; L94-T96 VanDerWaalsContact C-N 3.32Å; L94-T96 PolarHBondContact O-N 3Å; L94-Q100 HydrophobicContact CB-CG 4.04Å; L94-Q100 HydrophobicContact CD2-CG 4.14Å; L94-Q100 WeakPolarHBondContact O-CG 3.46Å; L94-Q100 PolarHBondContact O-NE2 2.88Å; L94-L263 HydrophobicContact CD1-CB 4.41Å; L94-L263 HydrophobicContact CD1-CD1 4.02Å; L94-L263 HydrophobicContact CD2-CD1 3.96Å; L94-L263 HydrophobicContact CD2-CD2 4.26Å; L94-I265 HydrophobicContact CD1-CD1 3.88Å; L94-I265 HydrophobicContact CD1-CG2 4Å; L94-I297 HydrophobicContact CD1-CD1 3.94Å
95L94Very high96.4Very high33 Ų3336.1 Ų36.117%0.17319%0.194CC..SBendtrans-70.4-27.9-177.2-59.9179.6000113.3L57 R92 A149L57-L95 HydrophobicContact CD2-CD2 4.44Å; R92-L95 HydrophobicContact CG-CD1 4.35Å; R92-L95 WeakPolarHBondContact O-CG 3.3Å; L95-A149 PolarHBondContact O-N 2.79Å; L95-A149 VanDerWaalsContact O-N 3.15Å
96T95.6Very high96.3Very high25 Ų2539.7 Ų39.715%0.15321%0.212CC..BIsolated β-bridgetrans-111.3146.6-17977.50000110.8L94 L98 N99 Q100 L147 M148L94-T96 VanDerWaalsContact C-N 3.32Å; L94-T96 PolarHBondContact O-N 3Å; T96-L98 PolarHBondContact O-N 2.81Å; T96-N99 PolarHBondContact O-N 2.9Å; T96-N99 VanDerWaalsContact OG1-CG 3.23Å; T96-N99 PolarHBondContact OG1-N 3.4Å; T96-N99 VanDerWaalsContact OG1-N 3.13Å; T96-N99 PolarHBondContact OG1-OD1 3Å; T96-Q100 WeakPolarHBondContact O-CG 3.43Å; T96-Q100 PolarHBondContact O-N 3.31Å; T96-L147 CarbonylContact C-O 3.57Å; T96-L147 WeakPolarHBondContact CA-O 3.47Å; T96-M148 HydrophobicContact CG2-CE 3.46Å; T96-M148 VanDerWaalsContact CG2-CE 3.46Å
97R96.7Very high96.3Very high7 Ų739.7 Ų39.73%0.02621%0.213CC..Hα-helixtrans-59-37.8172.5-71.9-166.6169.592.73.2111.2N99 Q100 F101 S146 L147 M148 A149 V155 F175 D294R97-N99 VanDerWaalsContact C-N 3.32Å; R97-N99 PolarHBondContact O-N 3.1Å; R97-Q100 PolarHBondContact O-N 3.03Å; R97-F101 HydrophobicContact CB-CD2 4.24Å; R97-F101 WeakPolarHBondContact O-CB 3.47Å; R97-F101 VanDerWaalsContact O-CD2 3.23Å; R97-F101 WeakPolarHBondContact O-CD2 3.47Å; R97-F101 PolarHBondContact O-N 3.44Å; R97-S146 WeakPolarHBondContact CD-O 3.13Å; R97-S146 PolarHBondContact NH1-O 2.79Å; R97-L147 PolarHBondContact N-O 3.38Å; R97-M148 PolarHBondContact NH1-O 3.11Å; R97-A149 HydrophobicContact CG-CB 3.91Å; R97-V155 PolarHBondContact NH1-O 2.95Å; R97-F175 HydrophobicContact CB-CB 4.36Å; R97-F175 HydrophobicContact CB-CD1 4.24Å; R97-F175 HydrophobicContact CB-CD2 3.78Å; R97-F175 HydrophobicContact CB-CE1 4.5Å; R97-F175 HydrophobicContact CB-CE2 4.08Å; R97-F175 HydrophobicContact CB-CG 3.87Å; R97-F175 HydrophobicContact CB-CZ 4.42Å; R97-D294 IonicContact NE-OD1 2.7Å; R97-D294 IonicContact NH2-OD1 2.75Å
98L96.9Very high96.4Very high51 Ų5138.1 Ų38.127%0.26720%0.201SC..Hα-helixtrans-56-47.5177.5-175.365.8000111.8T96 S102 F122 L124 L147T96-L98 PolarHBondContact O-N 2.81Å; L98-S102 WeakPolarHBondContact O-CB 3.24Å; L98-S102 PolarHBondContact O-N 2.78Å; L98-S102 PolarHBondContact O-OG 2.93Å; L98-F122 HydrophobicContact CD1-CD2 4.27Å; L98-F122 HydrophobicContact CD1-CE2 3.97Å; L98-L124 HydrophobicContact CD2-CD2 4.21Å; L98-L147 HydrophobicContact CB-CD1 3.84Å
99N96.7Very high96.4Very high69 Ų6945.8 Ų45.837%0.36923%0.229SC..Hα-helixtrans-70.4-40.9179.6-63.8-3.6000111.9C93 T96 R97 F101 S102 S103C93-N99 WeakPolarHBondContact O-CB 3.49Å; C93-N99 PolarHBondContact O-ND2 3.37Å; T96-N99 PolarHBondContact O-N 2.9Å; T96-N99 VanDerWaalsContact OG1-CG 3.23Å; T96-N99 PolarHBondContact OG1-N 3.4Å; T96-N99 VanDerWaalsContact OG1-N 3.13Å; T96-N99 PolarHBondContact OG1-OD1 3Å; R97-N99 VanDerWaalsContact C-N 3.32Å; R97-N99 PolarHBondContact O-N 3.1Å; N99-F101 PolarHBondContact O-N 2.86Å; N99-S102 PolarHBondContact O-N 2.86Å; N99-S103 PolarHBondContact O-N 2.94Å; N99-S103 PolarHBondContact O-OG 3.06Å
100Q97.9Very high96.5Very high0 Ų048.2 Ų48.20%024%0.241CC..Hα-helixtrans-57.8-50.9176.6-70.5179.1-8.600111.3L94 T96 R97 S103 L104 H150 L295L94-Q100 HydrophobicContact CB-CG 4.04Å; L94-Q100 HydrophobicContact CD2-CG 4.14Å; L94-Q100 WeakPolarHBondContact O-CG 3.46Å; L94-Q100 PolarHBondContact O-NE2 2.88Å; T96-Q100 WeakPolarHBondContact O-CG 3.43Å; T96-Q100 PolarHBondContact O-N 3.31Å; R97-Q100 PolarHBondContact O-N 3.03Å; Q100-S103 PolarHBondContact O-N 3.03Å; Q100-L104 WeakPolarHBondContact O-CB 3.42Å; Q100-L104 VanDerWaalsContact O-CG 3.25Å; Q100-L104 WeakPolarHBondContact O-CG 3.47Å; Q100-L104 PolarHBondContact O-N 3.36Å; Q100-H150 PolarHBondContact NE2-NE2 3.48Å; Q100-L295 HydrophobicContact CB-CD2 4.32Å; Q100-L295 HydrophobicContact CG-CD2 4.19Å; Q100-L295 PolarHBondContact NE2-O 2.82Å; Q100-L295 PolarHBondContact OE1-O 2.77Å
101F98.2Very high96.4Very high0 Ų047.5 Ų47.50%024%0.236CC..Hα-helixtrans-69.9-34.3-177-84.4-93.8000112.8R97 N99 Q105 V119 F122 F175 I293R97-F101 HydrophobicContact CB-CD2 4.24Å; R97-F101 WeakPolarHBondContact O-CB 3.47Å; R97-F101 VanDerWaalsContact O-CD2 3.23Å; R97-F101 WeakPolarHBondContact O-CD2 3.47Å; R97-F101 PolarHBondContact O-N 3.44Å; N99-F101 PolarHBondContact O-N 2.86Å; F101-Q105 VanDerWaalsContact O-CB 3.3Å; F101-Q105 WeakPolarHBondContact O-CB 3.26Å; F101-Q105 PolarHBondContact O-N 3.14Å; F101-V119 HydrophobicContact CD1-CG1 3.54Å; F101-V119 HydrophobicContact CE1-CG1 4.15Å; F101-F122 HydrophobicContact CB-CD1 3.97Å; F101-F122 HydrophobicContact CB-CD2 4.17Å; F101-F122 HydrophobicContact CB-CE1 3.75Å; F101-F122 HydrophobicContact CB-CE2 3.96Å; F101-F122 HydrophobicContact CB-CG 4.19Å; F101-F122 HydrophobicContact CB-CZ 3.75Å; F101-F122 HydrophobicContact CD1-CD1 4.21Å; F101-F122 HydrophobicContact CG-CD1 4.49Å; F101-F175 HydrophobicContact CB-CE2 4.13Å; F101-F175 HydrophobicContact CB-CZ 3.97Å; F101-F175 AromaticContact CD1-CZ 3.98Å; F101-F175 HydrophobicContact CD1-CZ 3.98Å; F101-F175 HydrophobicContact CD2-CE1 4.16Å; F101-F175 HydrophobicContact CD2-CE2 4.11Å; F101-F175 AromaticContact CD2-CZ 3.53Å; F101-F175 HydrophobicContact CD2-CZ 3.53Å; F101-F175 HydrophobicContact CE1-CZ 4.45Å; F101-F175 HydrophobicContact CE2-CE1 4.16Å; F101-F175 AromaticContact CE2-CZ 3.99Å; F101-F175 HydrophobicContact CE2-CZ 3.99Å; F101-F175 HydrophobicContact CG-CE1 4.42Å; F101-F175 HydrophobicContact CG-CE2 4.13Å; F101-F175 AromaticContact CG-CZ 3.51Å; F101-F175 HydrophobicContact CG-CZ 3.51Å; F101-F175 HydrophobicContact CZ-CE1 4.48Å; F101-F175 HydrophobicContact CZ-CZ 4.43Å; F101-I293 WeakPolarHBondContact CZ-O 3.44Å
102S97.6Very high96.3Very high44 Ų4451.5 Ų51.531%0.30826%0.258SS..Hα-helixtrans-62.9-48.5172.7-560000111L98 N99 L104 Q105 D106L98-S102 WeakPolarHBondContact O-CB 3.24Å; L98-S102 PolarHBondContact O-N 2.78Å; L98-S102 PolarHBondContact O-OG 2.93Å; N99-S102 PolarHBondContact O-N 2.86Å; S102-L104 PolarHBondContact O-N 3.29Å; S102-Q105 PolarHBondContact O-N 3.02Å; S102-D106 PolarHBondContact O-N 3.14Å; S102-D106 VanDerWaalsContact O-N 3.08Å
103S97.7Very high96.3Very high36 Ų3644.6 Ų44.625%0.25223%0.232SC..Hα-helixtrans-64.4-40.9177.8-56.20000112.5N99 Q100 Q105 D106 I107N99-S103 PolarHBondContact O-N 2.94Å; N99-S103 PolarHBondContact O-OG 3.06Å; Q100-S103 PolarHBondContact O-N 3.03Å; S103-Q105 VanDerWaalsContact C-N 3.35Å; S103-D106 PolarHBondContact O-N 3.3Å; S103-I107 WeakPolarHBondContact O-CD1 3.46Å; S103-I107 WeakPolarHBondContact O-CG1 3.41Å; S103-I107 PolarHBondContact O-N 2.84Å
104L98.2Very high96.3Very high0 Ų047.5 Ų47.50%023%0.232CC..Hα-helixtrans-62.6-41.2175.2-73.3167.1000111.8Q100 S102 D106 I107 I108 V119 V259 I292 L295Q100-L104 WeakPolarHBondContact O-CB 3.42Å; Q100-L104 VanDerWaalsContact O-CG 3.25Å; Q100-L104 WeakPolarHBondContact O-CG 3.47Å; Q100-L104 PolarHBondContact O-N 3.36Å; S102-L104 PolarHBondContact O-N 3.29Å; L104-D106 VanDerWaalsContact C-N 3.31Å; L104-D106 PolarHBondContact O-N 2.72Å; L104-I107 PolarHBondContact O-N 2.76Å; L104-I108 VanDerWaalsContact O-CG1 3.3Å; L104-I108 WeakPolarHBondContact O-CG1 3.31Å; L104-I108 PolarHBondContact O-N 3.15Å; L104-V119 HydrophobicContact CB-CG2 3.97Å; L104-V259 HydrophobicContact CD2-CG2 3.98Å; L104-I292 HydrophobicContact CD1-CG2 3.86Å; L104-I292 HydrophobicContact CD2-CD1 4.32Å; L104-L295 HydrophobicContact CD1-CB 4.12Å; L104-L295 HydrophobicContact CD1-CD2 4.43Å
105Q97.6Very high96Very high91 Ų9151.2 Ų51.243%0.42525%0.252SS..Hα-helixtrans-61-42.4176.9-177.3176.760.200111.2F101 S102 S103 R109 V119 F122F101-Q105 VanDerWaalsContact O-CB 3.3Å; F101-Q105 WeakPolarHBondContact O-CB 3.26Å; F101-Q105 PolarHBondContact O-N 3.14Å; S102-Q105 PolarHBondContact O-N 3.02Å; S103-Q105 VanDerWaalsContact C-N 3.35Å; Q105-R109 VanDerWaalsContact O-CB 3.25Å; Q105-R109 WeakPolarHBondContact O-CB 3.4Å; Q105-R109 PolarHBondContact O-N 3.22Å; Q105-V119 HydrophobicContact CB-CB 4.4Å; Q105-V119 HydrophobicContact CB-CG2 4.43Å; Q105-F122 HydrophobicContact CB-CE1 4.44Å
106D97.6Very high96Very high75 Ų7551.9 Ų51.940%0.40125%0.254SS..Hα-helixtrans-65.7-44.2175.3-79.2-33.3000112.7S102 S103 L104 I108 R109 M110S102-D106 PolarHBondContact O-N 3.14Å; S102-D106 VanDerWaalsContact O-N 3.08Å; S103-D106 PolarHBondContact O-N 3.3Å; L104-D106 VanDerWaalsContact C-N 3.31Å; L104-D106 PolarHBondContact O-N 2.72Å; D106-I108 PolarHBondContact O-N 2.8Å; D106-R109 PolarHBondContact O-N 2.64Å; D106-R109 IonicContact OD1-CZ 3.19Å; D106-R109 IonicContact OD1-NE 2.79Å; D106-R109 IonicContact OD1-NH2 2.84Å; D106-R109 PolarHBondContact OD1-NH2 3.32Å; D106-M110 VanDerWaalsContact O-CG 3.32Å; D106-M110 WeakPolarHBondContact O-CG 3.33Å; D106-M110 PolarHBondContact O-N 2.92Å; D106-M110 VanDerWaalsContact O-N 3.09Å
107I98Very high95.9Very high6 Ų650.8 Ų50.83%0.03125%0.247CC..Hα-helixtrans-56.2-51.6176.1-71.5160.5000110.6S103 L104 M110 S111 E258 V259 T262 L263S103-I107 WeakPolarHBondContact O-CD1 3.46Å; S103-I107 WeakPolarHBondContact O-CG1 3.41Å; S103-I107 PolarHBondContact O-N 2.84Å; L104-I107 PolarHBondContact O-N 2.76Å; I107-M110 PolarHBondContact O-N 3.33Å; I107-S111 VanDerWaalsContact O-CB 3.3Å; I107-S111 WeakPolarHBondContact O-CB 3.4Å; I107-S111 PolarHBondContact O-N 3.21Å; I107-S111 VanDerWaalsContact O-N 3.16Å; I107-E258 HydrophobicContact CG2-CB 3.84Å; I107-V259 HydrophobicContact CD1-CG2 4.32Å; I107-V259 HydrophobicContact CG2-CG2 4.31Å; I107-T262 HydrophobicContact CD1-CG2 4Å; I107-T262 HydrophobicContact CG1-CG2 3.59Å; I107-L263 HydrophobicContact CD1-CD1 4.29Å; I107-L263 HydrophobicContact CD1-CD2 3.76Å; I107-L263 HydrophobicContact CD1-CG 3.78Å
108I97.6Very high95.9Very high9 Ų952.7 Ų52.75%0.04626%0.256CS..Hα-helixtrans-63.8-46.6-179.1-65.3-53.6000110.7L104 D106 M110 S111 I113 R114 I117 V119 L255 I292L104-I108 VanDerWaalsContact O-CG1 3.3Å; L104-I108 WeakPolarHBondContact O-CG1 3.31Å; L104-I108 PolarHBondContact O-N 3.15Å; D106-I108 PolarHBondContact O-N 2.8Å; I108-M110 PolarHBondContact O-N 3.34Å; I108-S111 PolarHBondContact O-N 2.97Å; I108-S111 VanDerWaalsContact O-N 3.08Å; I108-I113 HydrophobicContact CD1-CD1 3.81Å; I108-I113 HydrophobicContact CD1-CG1 4.03Å; I108-R114 HydrophobicContact CG2-CB 4.18Å; I108-R114 VanDerWaalsContact O-CB 3.28Å; I108-R114 WeakPolarHBondContact O-CB 3.34Å; I108-I117 HydrophobicContact CD1-CB 4.16Å; I108-I117 HydrophobicContact CD1-CG2 3.72Å; I108-I117 HydrophobicContact CG1-CG2 4.37Å; I108-I117 WeakPolarHBondContact CG2-O 3.4Å; I108-V119 HydrophobicContact CG1-CG2 4.19Å; I108-L255 HydrophobicContact CD1-CD1 3.78Å; I108-I292 HydrophobicContact CD1-CD1 4.02Å; I108-I292 HydrophobicContact CG1-CD1 4.11Å
109R96Very high95.9Very high165 Ų16551.1 Ų51.162%0.62325%0.248SC*.Hα-helixtrans-56.1-36.5-179.8-179.7172.463.4147.1-4112.8Q105 D106Q105-R109 VanDerWaalsContact O-CB 3.25Å; Q105-R109 WeakPolarHBondContact O-CB 3.4Å; Q105-R109 PolarHBondContact O-N 3.22Å; D106-R109 PolarHBondContact O-N 2.64Å; D106-R109 IonicContact OD1-CZ 3.19Å; D106-R109 IonicContact OD1-NE 2.79Å; D106-R109 IonicContact OD1-NH2 2.84Å; D106-R109 PolarHBondContact OD1-NH2 3.32Å
110M95.4Very high96Very high153 Ų15347.9 Ų47.975%0.75423%0.231SC*.Hα-helixtrans-88.9-7.6-178-63.3-57.3-62.200114.1D106 I107 I108D106-M110 VanDerWaalsContact O-CG 3.32Å; D106-M110 WeakPolarHBondContact O-CG 3.33Å; D106-M110 PolarHBondContact O-N 2.92Å; D106-M110 VanDerWaalsContact O-N 3.09Å; I107-M110 PolarHBondContact O-N 3.33Å; I108-M110 PolarHBondContact O-N 3.34Å
111S94.3Very high95.9Very high4 Ų453.4 Ų53.43%0.02826%0.255CS..SBendtrans-94.4161.2-176.3-178.90000113I107 I108 I113 R114I107-S111 VanDerWaalsContact O-CB 3.3Å; I107-S111 WeakPolarHBondContact O-CB 3.4Å; I107-S111 PolarHBondContact O-N 3.21Å; I107-S111 VanDerWaalsContact O-N 3.16Å; I108-S111 PolarHBondContact O-N 2.97Å; I108-S111 VanDerWaalsContact O-N 3.08Å; S111-I113 WeakPolarHBondContact OG-CG1 3.16Å; S111-I113 PolarHBondContact OG-N 3.34Å; S111-R114 PolarHBondContact O-NH1 2.98Å; S111-R114 VanDerWaalsContact O-NH1 3.09Å
112D93.4Very high95.9Very high88 Ų8854.8 Ų54.847%0.47126%0.261SS..G310 helixtrans-72.1-17.6171.968.3-30.1000112.6R114 K254D112-R114 VanDerWaalsContact C-N 3.29Å; D112-R114 PolarHBondContact O-N 3.37Å; D112-K254 IonicContact OD2-NZ 3.14Å; D112-K254 PolarHBondContact OD2-NZ 3.46Å
113I93.5Very high95.9Very high2 Ų253.5 Ų53.51%0.0125%0.252CS..G310 helixtrans-81.51179.674.6-166.7000114.5I108 S111 N115 E116 I117 L251 K254 L255I108-I113 HydrophobicContact CD1-CD1 3.81Å; I108-I113 HydrophobicContact CD1-CG1 4.03Å; S111-I113 WeakPolarHBondContact OG-CG1 3.16Å; S111-I113 PolarHBondContact OG-N 3.34Å; I113-N115 PolarHBondContact O-N 3.08Å; I113-N115 VanDerWaalsContact O-N 3.09Å; I113-E116 PolarHBondContact O-N 3.11Å; I113-I117 HydrophobicContact CD1-CD1 4.19Å; I113-I117 HydrophobicContact CG1-CB 4.37Å; I113-I117 PolarHBondContact O-N 3.44Å; I113-L251 HydrophobicContact CB-CD1 3.73Å; I113-L251 HydrophobicContact CG2-CD1 3.68Å; I113-K254 HydrophobicContact CG2-CB 3.88Å; I113-K254 HydrophobicContact CG2-CD 3.95Å; I113-L255 HydrophobicContact CD1-CB 4Å; I113-L255 HydrophobicContact CD1-CD1 3.93Å
114R92.8Very high95.9Very high138 Ų13854.2 Ų54.252%0.52125%0.252SS..G310 helixtrans-62.7-17-175.275.5-174.8176.5-78.2-4.4114.4I108 S111 D112I108-R114 HydrophobicContact CG2-CB 4.18Å; I108-R114 VanDerWaalsContact O-CB 3.28Å; I108-R114 WeakPolarHBondContact O-CB 3.34Å; S111-R114 PolarHBondContact O-NH1 2.98Å; S111-R114 VanDerWaalsContact O-NH1 3.09Å; D112-R114 VanDerWaalsContact C-N 3.29Å; D112-R114 PolarHBondContact O-N 3.37Å
115N90.8Very high95.9Very high80 Ų8054.2 Ų54.243%0.42825%0.252SS..G310 helixtrans-80.7-28.4176.6-63-35.6000110.4I113 K289I113-N115 PolarHBondContact O-N 3.08Å; I113-N115 VanDerWaalsContact O-N 3.09Å; N115-K289 WeakPolarHBondContact O-CD 3.28Å; N115-K289 WeakPolarHBondContact O-CE 3.07Å; N115-K289 PolarHBondContact O-NZ 3.3Å
116E92.6Very high95.9Very high47 Ų4753.5 Ų53.522%0.2226%0.258CS..THydrogen-bonded Turntrans-102.8-32-175.2-61.479.6-177.800112I113 L251 K289 Y290I113-E116 PolarHBondContact O-N 3.11Å; E116-L251 HydrophobicContact CB-CD1 3.83Å; E116-L251 HydrophobicContact CB-CD2 3.71Å; E116-L251 HydrophobicContact CB-CG 4.44Å; E116-L251 HydrophobicContact CG-CD1 4.26Å; E116-L251 HydrophobicContact CG-CD2 4.33Å; E116-K289 CarbonylContact O-C 3.59Å; E116-K289 WeakPolarHBondContact O-CA 3.49Å; E116-Y290 PolarHBondContact O-N 3.16Å
117I95.3Very high95.8Very high1 Ų155.8 Ų55.81%0.00527%0.266CS..EExtended strand (participates in β ladder)trans-118.7138.1-177.1-52.8-166.6000110.5I108 I113 L251 L255 L272 Y290 I292I108-I117 HydrophobicContact CD1-CB 4.16Å; I108-I117 HydrophobicContact CD1-CG2 3.72Å; I108-I117 HydrophobicContact CG1-CG2 4.37Å; I108-I117 WeakPolarHBondContact CG2-O 3.4Å; I113-I117 HydrophobicContact CD1-CD1 4.19Å; I113-I117 HydrophobicContact CG1-CB 4.37Å; I113-I117 PolarHBondContact O-N 3.44Å; I117-L251 HydrophobicContact CD1-CD1 4.14Å; I117-L251 HydrophobicContact CD1-CD2 4.27Å; I117-L251 HydrophobicContact CD1-CG 3.98Å; I117-L251 HydrophobicContact CG1-CD1 4.13Å; I117-L251 HydrophobicContact CG1-CD2 4.13Å; I117-L251 HydrophobicContact CG1-CG 4.23Å; I117-L255 HydrophobicContact CD1-CB 4.02Å; I117-L255 HydrophobicContact CD1-CD1 4.43Å; I117-L255 HydrophobicContact CD1-CD2 3.84Å; I117-L255 HydrophobicContact CD1-CG 4.32Å; I117-L272 HydrophobicContact CD1-CD2 4.38Å; I117-L272 HydrophobicContact CG2-CD2 4.33Å; I117-Y290 CarbonylContact C-O 3.47Å; I117-Y290 VanDerWaalsContact CA-O 3.28Å; I117-Y290 WeakPolarHBondContact CA-O 3.48Å; I117-I292 HydrophobicContact CG2-CD1 3.82Å; I117-I292 HydrophobicContact CG2-CG1 3.83Å
118F96.1Very high95.7Very high48 Ų4859.6 Ų59.621%0.21128%0.282CS..EExtended strand (participates in β ladder)trans-140.1164.2175.771.5-78.3000112.3P120 I180 A275 I280 K289 Y290 A291 I292F118-P120 HydrophobicContact CE2-CB 4.49Å; F118-P120 HydrophobicContact CE2-CG 4.08Å; F118-I180 HydrophobicContact CE2-CD1 4.3Å; F118-I180 HydrophobicContact CE2-CG1 4.43Å; F118-I180 HydrophobicContact CZ-CD1 4.48Å; F118-I180 HydrophobicContact CZ-CG1 4.45Å; F118-I180 HydrophobicContact CZ-CG2 4.44Å; F118-A275 HydrophobicContact CE1-CB 4.12Å; F118-A275 HydrophobicContact CZ-CB 4.14Å; F118-I280 HydrophobicContact CD1-CD1 4.29Å; F118-I280 HydrophobicContact CE1-CD1 3.5Å; F118-I280 VanDerWaalsContact CE1-CD1 3.5Å; F118-I280 HydrophobicContact CE1-CG1 4.36Å; F118-I280 HydrophobicContact CZ-CD1 3.75Å; F118-I280 HydrophobicContact CZ-CG1 4.13Å; F118-K289 HydrophobicContact CE1-CB 4.2Å; F118-Y290 VanDerWaalsContact CD1-O 3.27Å; F118-Y290 WeakPolarHBondContact CD1-O 3.39Å; F118-Y290 PolarHBondContact N-O 2.82Å; F118-A291 HydrophobicContact CD1-CB 4.25Å; F118-A291 HydrophobicContact CD2-CB 4.34Å; F118-A291 HydrophobicContact CE1-CB 3.57Å; F118-A291 HydrophobicContact CE2-CB 3.7Å; F118-A291 HydrophobicContact CZ-CB 3.28Å; F118-A291 CarbonylContact O-C 3.52Å; F118-A291 WeakPolarHBondContact O-CA 3.33Å; F118-I292 PolarHBondContact O-N 3.19Å
119V97.5Very high95.6Very high17 Ų1761.4 Ų61.410%0.10329%0.29CS..  trans-106118170.5-1800000107.8F101 L104 Q105 I108 F122 I292F101-V119 HydrophobicContact CD1-CG1 3.54Å; F101-V119 HydrophobicContact CE1-CG1 4.15Å; L104-V119 HydrophobicContact CB-CG2 3.97Å; Q105-V119 HydrophobicContact CB-CB 4.4Å; Q105-V119 HydrophobicContact CB-CG2 4.43Å; I108-V119 HydrophobicContact CG1-CG2 4.19Å; V119-F122 HydrophobicContact CG1-CD1 4.03Å; V119-F122 HydrophobicContact CG1-CE1 3.97Å; V119-I292 HydrophobicContact CG2-CD1 4.49Å
120P97.1Very high95.5Very high2 Ų255.4 Ų55.41%0.01327%0.273CS..  trans-55.9144176.4-23.631.8000111.2F118 F122 Q177 Q178 I180 A291 I292 I293F118-P120 HydrophobicContact CE2-CB 4.49Å; F118-P120 HydrophobicContact CE2-CG 4.08Å; P120-F122 WeakPolarHBondContact O-CD1 3.4Å; P120-F122 PolarHBondContact O-N 3.36Å; P120-Q177 HydrophobicContact CB-CG 3.82Å; P120-Q177 HydrophobicContact CG-CG 4.46Å; P120-Q178 HydrophobicContact CB-CB 4.31Å; P120-I180 HydrophobicContact CB-CD1 4.36Å; P120-I180 HydrophobicContact CB-CG1 4.03Å; P120-I180 HydrophobicContact CG-CG1 3.86Å; P120-A291 HydrophobicContact CG-CB 3.74Å; P120-I292 WeakPolarHBondContact CD-O 3.46Å; P120-I293 HydrophobicContact CG-CG2 4.5Å
121K97.5Very high95.5Very high115 Ų11552 Ų5250%0.526%0.261SS..  trans-50.6135.8176.7-61.1180-172.8-179.10110.5G137 I138 Q177 Q178K121-G137 WeakPolarHBondContact CD-O 3.21Å; K121-G137 PolarHBondContact NZ-O 2.94Å; K121-I138 HydrophobicContact CB-CD1 4.44Å; K121-I138 HydrophobicContact CB-CG1 3.73Å; K121-Q177 CarbonylContact O-C 3.55Å; K121-Q177 WeakPolarHBondContact O-CA 3.12Å; K121-Q178 HydrophobicContact CB-CB 4.42Å; K121-Q178 PolarHBondContact O-N 3.09Å
122F98.1Very high95.6Very high29 Ų2955 Ų5513%0.12727%0.273CS..EExtended strand (participates in β ladder)trans-142.4157.2-177.664.8-90.2000110.9L98 F101 Q105 V119 P120 F175 V176 Q177L98-F122 HydrophobicContact CD1-CD2 4.27Å; L98-F122 HydrophobicContact CD1-CE2 3.97Å; F101-F122 HydrophobicContact CB-CD1 3.97Å; F101-F122 HydrophobicContact CB-CD2 4.17Å; F101-F122 HydrophobicContact CB-CE1 3.75Å; F101-F122 HydrophobicContact CB-CE2 3.96Å; F101-F122 HydrophobicContact CB-CG 4.19Å; F101-F122 HydrophobicContact CB-CZ 3.75Å; F101-F122 HydrophobicContact CD1-CD1 4.21Å; F101-F122 HydrophobicContact CG-CD1 4.49Å; Q105-F122 HydrophobicContact CB-CE1 4.44Å; V119-F122 HydrophobicContact CG1-CD1 4.03Å; V119-F122 HydrophobicContact CG1-CE1 3.97Å; P120-F122 WeakPolarHBondContact O-CD1 3.4Å; P120-F122 PolarHBondContact O-N 3.36Å; F122-F175 HydrophobicContact CB-CE1 4.26Å; F122-F175 HydrophobicContact CB-CE2 3.95Å; F122-F175 HydrophobicContact CB-CZ 3.55Å; F122-F175 AromaticContact CD2-CE2 3.61Å; F122-F175 HydrophobicContact CD2-CE2 3.61Å; F122-F175 AromaticContact CD2-CZ 3.97Å; F122-F175 HydrophobicContact CD2-CZ 3.97Å; F122-F175 HydrophobicContact CE2-CE2 4.44Å; F122-F175 AromaticContact CG-CE2 3.96Å; F122-F175 HydrophobicContact CG-CE2 3.96Å; F122-F175 AromaticContact CG-CZ 3.82Å; F122-F175 HydrophobicContact CG-CZ 3.82Å; F122-V176 CarbonylContact C-O 3.56Å; F122-V176 WeakPolarHBondContact CA-O 3.22Å; F122-V176 VanDerWaalsContact CB-O 3.29Å; F122-V176 WeakPolarHBondContact CB-O 3.48Å; F122-Q177 HydrophobicContact CB-CB 4.45Å
123C97.8Very high95.7Very high18 Ų1851 Ų5112%0.12225%0.252CS..EExtended strand (participates in β ladder)trans-151.7170172.2720000110.8A136 I138 V176C123-A136 HydrophobicContact CB-CB 3.78Å; C123-I138 HydrophobicContact CB-CD1 4.15Å; C123-V176 PolarHBondContact N-O 3.38Å; C123-V176 PolarHBondContact O-N 3.46Å
124L97.7Very high95.7Very high50 Ų5055.9 Ų55.926%0.26229%0.285SS..EExtended strand (participates in β ladder)trans-106.6125.1171.1-18061.2000109.1L98 L147 P173 V174L98-L124 HydrophobicContact CD2-CD2 4.21Å; L124-L147 HydrophobicContact CD1-CB 4.44Å; L124-L147 HydrophobicContact CD1-CD1 3.93Å; L124-L147 HydrophobicContact CD1-CD2 4.3Å; L124-L147 HydrophobicContact CD1-CG 4.44Å; L124-L147 HydrophobicContact CD2-CD1 4.41Å; L124-L147 HydrophobicContact CD2-CD2 4.35Å; L124-P173 HydrophobicContact CD1-CB 4.07Å; L124-V174 WeakPolarHBondContact CD1-O 3.12Å
125L97.7Very high95.9Very high0 Ų056.6 Ų56.60%030%0.295CS..EExtended strand (participates in β ladder)trans-100.6119.7168.2-61.7-174.7000109.2K132 L133 L167 Y172 P173 V174 V176L125-K132 HydrophobicContact CD2-CB 3.64Å; L125-K132 HydrophobicContact CD2-CD 4.2Å; L125-L133 HydrophobicContact CD1-CD2 4.03Å; L125-L133 HydrophobicContact CD1-CG 4.42Å; L125-L133 HydrophobicContact CD2-CD2 4.3Å; L125-L133 HydrophobicContact CG-CD2 4.38Å; L125-L167 HydrophobicContact CD1-CD2 4.41Å; L125-Y172 HydrophobicContact CB-CD1 4.08Å; L125-Y172 HydrophobicContact CB-CE1 3.91Å; L125-Y172 HydrophobicContact CD1-CE1 4.37Å; L125-P173 CarbonylContact O-C 3.59Å; L125-P173 VanDerWaalsContact O-CA 3.28Å; L125-P173 WeakPolarHBondContact O-CA 3.47Å; L125-V174 HydrophobicContact CB-CG1 3.92Å; L125-V174 PolarHBondContact N-O 2.82Å; L125-V174 PolarHBondContact O-N 2.71Å; L125-V176 HydrophobicContact CD1-CG2 3.77Å; L125-V176 HydrophobicContact CG-CG2 3.84Å
126S96.4Very high96.1Very high77 Ų7754.4 Ų54.454%0.53829%0.288SS..SBendtrans-82.9-19173.7-55.40000112.8Y172S126-Y172 WeakPolarHBondContact O-CB 3.34Å
127Q96.5Very high96.3Very high122 Ų12253.7 Ų53.757%0.5729%0.293SS*.SBendtrans-159176.2178.662.9-172.92.200108.8E129 Y172Q127-E129 HydrophobicContact CG-CB 4.49Å; Q127-E129 PolarHBondContact O-N 2.97Å; Q127-Y172 VanDerWaalsContact C-CD1 3.45Å; Q127-Y172 VanDerWaalsContact CA-CD1 3.48Å; Q127-Y172 VanDerWaalsContact O-CE1 3.23Å; Q127-Y172 WeakPolarHBondContact O-CE1 3.42Å
128K95.5Very high96.4Very high87 Ų8754.2 Ų54.238%0.37830%0.295SS..SBendtrans-64.4104.3174.6-179.1-178.2-179.7-172.90110.3D164 L167 D168 Y172K128-D164 WeakPolarHBondContact CE-O 3.38Å; K128-L167 HydrophobicContact CD-CB 4.35Å; K128-L167 HydrophobicContact CG-CB 3.95Å; K128-L167 HydrophobicContact CG-CD1 4.36Å; K128-D168 WeakPolarHBondContact CD-OD1 3.43Å; K128-D168 VanDerWaalsContact CE-OD1 3.29Å; K128-D168 WeakPolarHBondContact CE-OD1 3.09Å; K128-D168 IonicContact NZ-OD1 3.95Å; K128-D168 PolarHBondContact NZ-OD1 3.35Å; K128-D168 IonicContact NZ-OD2 2.74Å; K128-D168 PolarHBondContact NZ-OD2 3.47Å; K128-Y172 WeakPolarHBondContact CA-OH 3.45Å; K128-Y172 HydrophobicContact CB-CE2 4.37Å
129E94.8Very high96.3Very high46 Ų4655.3 Ų55.322%0.21531%0.309CS..  trans-146.680.9-176.1-167.3172.6171.700110.5Q127 T131 K132Q127-E129 HydrophobicContact CG-CB 4.49Å; Q127-E129 PolarHBondContact O-N 2.97Å; E129-T131 WeakPolarHBondContact CG-OG1 3.48Å; E129-T131 PolarHBondContact O-N 2.95Å; E129-K132 HydrophobicContact CB-CD 4.37Å; E129-K132 VanDerWaalsContact CD-CD 3.46Å; E129-K132 HydrophobicContact CG-CB 4.41Å; E129-K132 HydrophobicContact CG-CD 4.09Å; E129-K132 HydrophobicContact CG-CG 3.97Å; E129-K132 PolarHBondContact O-N 2.95Å; E129-K132 WeakPolarHBondContact OE1-CE 3.36Å; E129-K132 IonicContact OE1-NZ 2.71Å; E129-K132 WeakPolarHBondContact OE2-CD 3.28Å; E129-K132 WeakPolarHBondContact OE2-CE 3.46Å; E129-K132 IonicContact OE2-NZ 2.74Å; E129-K132 PolarHBondContact OE2-NZ 2.71Å
130P94.7Very high96.2Very high39 Ų3955.9 Ų55.925%0.25331%0.309SS..Hα-helixtrans-58.2-29.4-178.6-20.528.6000113.7K132 L133 C134 D164 L167P130-K132 VanDerWaalsContact C-N 3.27Å; P130-K132 PolarHBondContact O-N 3.17Å; P130-L133 VanDerWaalsContact O-CB 3.29Å; P130-L133 WeakPolarHBondContact O-CB 3.31Å; P130-L133 PolarHBondContact O-N 3.32Å; P130-C134 PolarHBondContact O-N 3.5Å; P130-D164 HydrophobicContact CG-CB 4.18Å; P130-L167 HydrophobicContact CB-CD1 4.33Å; P130-L167 HydrophobicContact CG-CD1 3.89Å
131T95.7Very high96.2Very high83 Ų8356.3 Ų56.351%0.50931%0.312SS..Hα-helixtrans-57.5-38.517848.60000112.2E129 L133 C134 E135E129-T131 WeakPolarHBondContact CG-OG1 3.48Å; E129-T131 PolarHBondContact O-N 2.95Å; T131-L133 VanDerWaalsContact C-N 3.26Å; T131-L133 PolarHBondContact O-N 2.93Å; T131-C134 WeakPolarHBondContact O-CB 3.4Å; T131-C134 PolarHBondContact O-N 3.27Å; T131-C134 VanDerWaalsContact O-N 3.09Å; T131-E135 WeakPolarHBondContact O-CG 3.28Å; T131-E135 PolarHBondContact O-N 3.27Å
132K96.2Very high96.2Very high66 Ų6650.8 Ų50.829%0.28729%0.288SS..Hα-helixtrans-63.4-29.1175.2-80.5-178.4175.4155.30113.7L125 E129 P130 A136L125-K132 HydrophobicContact CD2-CB 3.64Å; L125-K132 HydrophobicContact CD2-CD 4.2Å; E129-K132 HydrophobicContact CB-CD 4.37Å; E129-K132 VanDerWaalsContact CD-CD 3.46Å; E129-K132 HydrophobicContact CG-CB 4.41Å; E129-K132 HydrophobicContact CG-CD 4.09Å; E129-K132 HydrophobicContact CG-CG 3.97Å; E129-K132 PolarHBondContact O-N 2.95Å; E129-K132 WeakPolarHBondContact OE1-CE 3.36Å; E129-K132 IonicContact OE1-NZ 2.71Å; E129-K132 WeakPolarHBondContact OE2-CD 3.28Å; E129-K132 WeakPolarHBondContact OE2-CE 3.46Å; E129-K132 IonicContact OE2-NZ 2.74Å; E129-K132 PolarHBondContact OE2-NZ 2.71Å; P130-K132 VanDerWaalsContact C-N 3.27Å; P130-K132 PolarHBondContact O-N 3.17Å; K132-A136 VanDerWaalsContact O-CB 3.31Å; K132-A136 WeakPolarHBondContact O-CB 3.39Å; K132-A136 PolarHBondContact O-N 3.27Å
133L96.2Very high96.2Very high5 Ų550.3 Ų50.33%0.02629%0.288CS..Hα-helixtrans-66.4-44173.4-58.7179000110.2L125 P130 T131 A136 G137 I138 Y140 I142 L167 V176L125-L133 HydrophobicContact CD1-CD2 4.03Å; L125-L133 HydrophobicContact CD1-CG 4.42Å; L125-L133 HydrophobicContact CD2-CD2 4.3Å; L125-L133 HydrophobicContact CG-CD2 4.38Å; P130-L133 VanDerWaalsContact O-CB 3.29Å; P130-L133 WeakPolarHBondContact O-CB 3.31Å; P130-L133 PolarHBondContact O-N 3.32Å; T131-L133 VanDerWaalsContact C-N 3.26Å; T131-L133 PolarHBondContact O-N 2.93Å; L133-A136 CarbonylContact O-C 3.56Å; L133-A136 PolarHBondContact O-N 3.24Å; L133-G137 PolarHBondContact O-N 2.85Å; L133-G137 VanDerWaalsContact O-N 3.13Å; L133-I138 HydrophobicContact CB-CB 4.49Å; L133-I138 PolarHBondContact O-N 3.16Å; L133-Y140 HydrophobicContact CD1-CE1 4.21Å; L133-Y140 WeakPolarHBondContact CD1-OH 3.33Å; L133-I142 HydrophobicContact CD1-CD1 3.97Å; L133-I142 HydrophobicContact CD2-CD1 4.49Å; L133-L167 HydrophobicContact CD1-CD1 4.28Å; L133-V176 HydrophobicContact CD2-CB 4.25Å; L133-V176 HydrophobicContact CD2-CG1 3.72Å; L133-V176 HydrophobicContact CD2-CG2 4.44Å
134C93.6Very high96.2Very high104 Ų10449.7 Ų49.770%0.70328%0.283SS*.Hα-helixtrans-62.4-46.2176.7-169.50000111.5P130 T131 A136 G137P130-C134 PolarHBondContact O-N 3.5Å; T131-C134 WeakPolarHBondContact O-CB 3.4Å; T131-C134 PolarHBondContact O-N 3.27Å; T131-C134 VanDerWaalsContact O-N 3.09Å; C134-A136 VanDerWaalsContact C-N 3.3Å; C134-A136 PolarHBondContact O-N 3.2Å; C134-G137 WeakPolarHBondContact O-CA 3.32Å; C134-G137 PolarHBondContact O-N 3Å
135E96Very high96.2Very high153 Ų15348 Ų4872%0.71527%0.274SS*.Hα-helixtrans-60.2-37.6176.2-69.8168.6-17600112.5T131 G137T131-E135 WeakPolarHBondContact O-CG 3.28Å; T131-E135 PolarHBondContact O-N 3.27Å; E135-G137 PolarHBondContact O-N 3.05Å
136A95.6Very high96Very high34 Ų3449.8 Ų49.828%0.28129%0.286SS..THydrogen-bonded Turntrans-77.2-2.6173.700000113.5C123 K132 L133 C134 I138C123-A136 HydrophobicContact CB-CB 3.78Å; K132-A136 VanDerWaalsContact O-CB 3.31Å; K132-A136 WeakPolarHBondContact O-CB 3.39Å; K132-A136 PolarHBondContact O-N 3.27Å; L133-A136 CarbonylContact O-C 3.56Å; L133-A136 PolarHBondContact O-N 3.24Å; C134-A136 VanDerWaalsContact C-N 3.3Å; C134-A136 PolarHBondContact O-N 3.2Å; A136-I138 VanDerWaalsContact C-N 3.26Å; A136-I138 HydrophobicContact CB-CD1 3.84Å; A136-I138 HydrophobicContact CB-CG1 3.97Å; A136-I138 PolarHBondContact O-N 3.09Å
137G96.2Very high96Very high32 Ų3247.6 Ų47.633%0.3327%0.269SS..THydrogen-bonded Turntrans65.126.6-176.900000114.1K121 L133 C134 E135K121-G137 WeakPolarHBondContact CD-O 3.21Å; K121-G137 PolarHBondContact NZ-O 2.94Å; L133-G137 PolarHBondContact O-N 2.85Å; L133-G137 VanDerWaalsContact O-N 3.13Å; C134-G137 WeakPolarHBondContact O-CA 3.32Å; C134-G137 PolarHBondContact O-N 3Å; E135-G137 PolarHBondContact O-N 3.05Å
138I96.7Very high95.8Very high12 Ų1244.8 Ų44.86%0.06226%0.256CS..  trans-94.5137-179.9-62.1172.9000109.6K121 C123 L133 A136 I142 Q178K121-I138 HydrophobicContact CB-CD1 4.44Å; K121-I138 HydrophobicContact CB-CG1 3.73Å; C123-I138 HydrophobicContact CB-CD1 4.15Å; L133-I138 HydrophobicContact CB-CB 4.49Å; L133-I138 PolarHBondContact O-N 3.16Å; A136-I138 VanDerWaalsContact C-N 3.26Å; A136-I138 HydrophobicContact CB-CD1 3.84Å; A136-I138 HydrophobicContact CB-CG1 3.97Å; A136-I138 PolarHBondContact O-N 3.09Å; I138-I142 HydrophobicContact CG2-CG2 3.41Å; I138-I142 VanDerWaalsContact CG2-CG2 3.41Å; I138-Q178 HydrophobicContact CG2-CB 4.5Å
139S95.1Very high95.4Very high71 Ų7140.9 Ų40.950%0.49724%0.24SC..  trans-125.4155.3179.665.90000111.4P141 I142 Q178S139-P141 CarbonylContact O-C 3.43Å; S139-I142 WeakPolarHBondContact O-CG2 3.24Å; S139-Q178 PolarHBondContact O-NE2 3.45Å; S139-Q178 PolarHBondContact O-OE1 3.08Å; S139-Q178 VanDerWaalsContact O-OE1 3.14Å; S139-Q178 PolarHBondContact OG-OE1 2.9Å
140Y96.1Very high95.1Very high28 Ų2839.6 Ų39.611%0.1123%0.234CC..SBendtrans-71146176.7-65.2-71.3000112.6L133 I142 V161 F162 N163 D164 L167L133-Y140 HydrophobicContact CD1-CE1 4.21Å; L133-Y140 WeakPolarHBondContact CD1-OH 3.33Å; Y140-I142 HydrophobicContact CD1-CD1 4.21Å; Y140-I142 HydrophobicContact CD1-CG1 3.95Å; Y140-I142 HydrophobicContact CD1-CG2 4.04Å; Y140-I142 HydrophobicContact CE1-CD1 3.65Å; Y140-I142 HydrophobicContact CE1-CG1 3.9Å; Y140-I142 HydrophobicContact CE1-CG2 4.37Å; Y140-V161 HydrophobicContact CD1-CG1 4.35Å; Y140-V161 WeakPolarHBondContact CD1-O 3.27Å; Y140-V161 HydrophobicContact CE1-CB 4.48Å; Y140-V161 HydrophobicContact CE1-CG1 3.82Å; Y140-F162 WeakPolarHBondContact CB-O 3.49Å; Y140-F162 VanDerWaalsContact CD1-C 3.46Å; Y140-F162 VanDerWaalsContact CG-C 3.46Å; Y140-N163 WeakPolarHBondContact CE1-O 3.45Å; Y140-N163 PolarHBondContact OH-O 3.21Å; Y140-D164 WeakPolarHBondContact CE2-OD1 3.38Å; Y140-D164 WeakPolarHBondContact OH-CA 3.43Å; Y140-D164 PolarHBondContact OH-N 3.09Å; Y140-D164 PolarHBondContact OH-OD1 2.6Å; Y140-L167 WeakPolarHBondContact OH-CD1 3.34Å
141P96.6Very high94.5Very high11 Ų1139.7 Ų39.77%0.07124%0.243CC..SBendcis-73.6154.3-0.324.9-27.1000113.3S139 I160 V161 F162 Q178 F179 H207S139-P141 CarbonylContact O-C 3.43Å; P141-I160 HydrophobicContact CB-CG2 3.85Å; P141-V161 CarbonylContact C-O 3.45Å; P141-V161 VanDerWaalsContact CA-O 3.23Å; P141-V161 WeakPolarHBondContact CA-O 3.08Å; P141-F162 HydrophobicContact CB-CD1 3.86Å; P141-F162 HydrophobicContact CB-CE1 3.93Å; P141-Q178 PolarHBondContact O-NE2 3.33Å; P141-F179 HydrophobicContact CB-CB 4.08Å; P141-F179 HydrophobicContact CB-CG 4.38Å; P141-F179 HydrophobicContact CG-CB 3.9Å; P141-F179 HydrophobicContact CG-CD1 3.84Å; P141-F179 HydrophobicContact CG-CG 3.98Å; P141-F179 WeakPolarHBondContact O-CB 3.17Å; P141-F179 PolarHBondContact O-N 3.26Å; P141-F179 VanDerWaalsContact O-N 3.15Å; P141-H207 HydrophobicContact CG-CB 4.26Å
142I97.4Very high93.8Very high0 Ų044 Ų440%025%0.254CS..EExtended strand (participates in β ladder)trans-120.2149.3176.762.6176.5000110.3L133 I138 S139 Y140 I160 V161 L167 V176 Q177L133-I142 HydrophobicContact CD1-CD1 3.97Å; L133-I142 HydrophobicContact CD2-CD1 4.49Å; I138-I142 HydrophobicContact CG2-CG2 3.41Å; I138-I142 VanDerWaalsContact CG2-CG2 3.41Å; S139-I142 WeakPolarHBondContact O-CG2 3.24Å; Y140-I142 HydrophobicContact CD1-CD1 4.21Å; Y140-I142 HydrophobicContact CD1-CG1 3.95Å; Y140-I142 HydrophobicContact CD1-CG2 4.04Å; Y140-I142 HydrophobicContact CE1-CD1 3.65Å; Y140-I142 HydrophobicContact CE1-CG1 3.9Å; Y140-I142 HydrophobicContact CE1-CG2 4.37Å; I142-I160 VanDerWaalsContact O-CA 3.28Å; I142-I160 WeakPolarHBondContact O-CA 3.14Å; I142-V161 HydrophobicContact CD1-CB 4.05Å; I142-V161 HydrophobicContact CD1-CG1 4.4Å; I142-V161 HydrophobicContact CG1-CB 3.7Å; I142-V161 HydrophobicContact CG1-CG1 4.41Å; I142-V161 PolarHBondContact N-O 2.91Å; I142-V161 PolarHBondContact O-N 3.36Å; I142-L167 HydrophobicContact CD1-CD2 3.85Å; I142-V176 HydrophobicContact CB-CG1 3.77Å; I142-V176 HydrophobicContact CD1-CG1 3.64Å; I142-V176 HydrophobicContact CG1-CG1 4.14Å; I142-V176 HydrophobicContact CG2-CG1 4.15Å; I142-Q177 WeakPolarHBondContact CA-O 3.31Å
143V97.8Very high93Very high19 Ų1945.9 Ų45.912%0.11527%0.267CS..EExtended strand (participates in β ladder)trans-99.9122171.6-175.70000108.7K145 I158 A159 V176 Q177 F179V143-K145 HydrophobicContact CG1-CD 4.45Å; V143-K145 HydrophobicContact CG1-CG 4.09Å; V143-I158 HydrophobicContact CG1-CG2 3.53Å; V143-A159 CarbonylContact C-O 3.54Å; V143-A159 WeakPolarHBondContact CA-O 3.47Å; V143-V176 CarbonylContact O-C 3.58Å; V143-V176 WeakPolarHBondContact O-CA 3.34Å; V143-Q177 PolarHBondContact N-O 2.86Å; V143-Q177 PolarHBondContact O-N 3.17Å; V143-F179 HydrophobicContact CG2-CB 4.01Å; V143-F179 HydrophobicContact CG2-CD2 3.61Å; V143-F179 HydrophobicContact CG2-CG 4.27Å
144C97.8Very high92.3Very high4 Ų448.9 Ų48.93%0.02729%0.289CS..EExtended strand (participates in β ladder)trans-108.1128.4178.9-60.10000109.7I158 A159 L170 V174 F175C144-I158 WeakPolarHBondContact O-CA 3.44Å; C144-A159 HydrophobicContact CB-CB 4.15Å; C144-A159 PolarHBondContact N-O 3.01Å; C144-A159 PolarHBondContact O-N 3.2Å; C144-L170 HydrophobicContact CB-CD1 4.19Å; C144-L170 HydrophobicContact CB-CD2 4.1Å; C144-L170 VanDerWaalsContact SG-CD1 3.58Å; C144-V174 HydrophobicContact CB-CG2 3.77Å; C144-F175 CarbonylContact C-O 3.38Å; C144-F175 WeakPolarHBondContact CA-O 3.43Å
145K97.1Very high91.9Very high14 Ų1444.4 Ų44.46%0.06126%0.258CS..EExtended strand (participates in β ladder)trans-132158.7-178.2-53176.4-175.6162.90109.5V143 I158 V174 F175 I293V143-K145 HydrophobicContact CG1-CD 4.45Å; V143-K145 HydrophobicContact CG1-CG 4.09Å; K145-I158 HydrophobicContact CG-CG1 4.32Å; K145-V174 VanDerWaalsContact O-CG2 3.31Å; K145-V174 WeakPolarHBondContact O-CG2 3.13Å; K145-F175 HydrophobicContact CB-CD1 4.34Å; K145-F175 HydrophobicContact CD-CD1 4.42Å; K145-F175 PolarHBondContact N-O 2.74Å; K145-F175 PolarHBondContact O-N 3.06Å; K145-I293 PolarHBondContact NZ-O 3.32Å
146S95.2Very high91.5Very high38 Ų3838.8 Ų38.827%0.26623%0.232SC..EExtended strand (participates in β ladder)trans-56.6143168.91790000110.9R97 M148R97-S146 WeakPolarHBondContact CD-O 3.13Å; R97-S146 PolarHBondContact NH1-O 2.79Å; S146-M148 PolarHBondContact O-N 2.79Å; S146-M148 PolarHBondContact OG-N 2.81Å
147L94.6Very high91.3Very high32 Ų3243.4 Ų43.417%0.16825%0.245CC..SBendtrans-59.9-37.8172174.461.1000111.6T96 R97 L98 L124 P173T96-L147 CarbonylContact C-O 3.57Å; T96-L147 WeakPolarHBondContact CA-O 3.47Å; R97-L147 PolarHBondContact N-O 3.38Å; L98-L147 HydrophobicContact CB-CD1 3.84Å; L124-L147 HydrophobicContact CD1-CB 4.44Å; L124-L147 HydrophobicContact CD1-CD1 3.93Å; L124-L147 HydrophobicContact CD1-CD2 4.3Å; L124-L147 HydrophobicContact CD1-CG 4.44Å; L124-L147 HydrophobicContact CD2-CD1 4.41Å; L124-L147 HydrophobicContact CD2-CD2 4.35Å; L147-P173 HydrophobicContact CD2-CG 4.31Å
148M93.2Very high91.3Very high62 Ų6243 Ų4331%0.30524%0.235SC..BIsolated β-bridgetrans-68.7136.2174.3-62.7-59.588.300109.5T96 R97 S146 V155T96-M148 HydrophobicContact CG2-CE 3.46Å; T96-M148 VanDerWaalsContact CG2-CE 3.46Å; R97-M148 PolarHBondContact NH1-O 3.11Å; S146-M148 PolarHBondContact O-N 2.79Å; S146-M148 PolarHBondContact OG-N 2.81Å; M148-V155 HydrophobicContact CB-CG2 4.18Å; M148-V155 WeakPolarHBondContact O-CG1 3.29Å
149A87.8Confident91.3Very high5 Ų542.5 Ų42.54%0.04123%0.234CC..SBendtrans-88.8-20.5176.800000112.5L95 R97L95-A149 PolarHBondContact O-N 2.79Å; L95-A149 VanDerWaalsContact O-N 3.15Å; R97-A149 HydrophobicContact CG-CB 3.91Å
150H88Confident91.4Very high19 Ų1939.2 Ų39.29%0.08821%0.21CC..SBendtrans-134.4157.1-176.9-50-81.6000111.2L57 Q100L57-H150 HydrophobicContact CB-CB 3.86Å; L57-H150 WeakPolarHBondContact O-CB 3.48Å; Q100-H150 PolarHBondContact NE2-NE2 3.48Å
151G82Confident91.5Very high42 Ų4237.9 Ų37.943%0.43321%0.205SC..SBendtrans135.3-139169.700000112.9
152K80.1Confident91.5Very high174 Ų17437.3 Ų37.376%0.75720%0.202SC*.SBendtrans-63.2161.7-177.3-63.4-178.8-178.8177.50111.3S154 V155K152-S154 PolarHBondContact O-N 3Å; K152-V155 VanDerWaalsContact O-CB 3.28Å; K152-V155 WeakPolarHBondContact O-CB 3.42Å; K152-V155 WeakPolarHBondContact O-CG2 3.36Å; K152-V155 PolarHBondContact O-N 2.88Å
153D80.9Confident91.4Very high105 Ų10538.2 Ų38.256%0.56121%0.206SC*.G310 helixtrans-49.4-31.8179.5-163.863.3000113.9V155 H156 H219D153-V155 PolarHBondContact O-N 3.43Å; D153-V155 VanDerWaalsContact O-N 3.1Å; D153-H156 PolarHBondContact O-N 2.87Å; D153-H219 PolarHBondContact O-NE2 2.81Å; D153-H219 IonicContact OD1-CE1 3.56Å; D153-H219 IonicContact OD1-NE2 2.71Å; D153-H219 PolarHBondContact OD1-NE2 2.83Å; D153-H219 VanDerWaalsContact OD1-NE2 3.1Å; D153-H219 IonicContact OD2-CD2 3.66Å; D153-H219 IonicContact OD2-NE2 3.1Å
154S80.7Confident91.3Very high68 Ų6841.1 Ų41.148%0.47622%0.221SC..G310 helixtrans-58.1-24.6175.257.50000114.7K152 H156 K157K152-S154 PolarHBondContact O-N 3Å; S154-H156 PolarHBondContact O-N 2.77Å; S154-K157 WeakPolarHBondContact O-CB 3.17Å; S154-K157 PolarHBondContact O-N 3.35Å
155V85.2Confident91.1Very high9 Ų944.2 Ų44.26%0.05524%0.243CC..G310 helixtrans-67.1-22.4178.5173.20000112.5R97 M148 K152 D153R97-V155 PolarHBondContact NH1-O 2.95Å; M148-V155 HydrophobicContact CB-CG2 4.18Å; M148-V155 WeakPolarHBondContact O-CG1 3.29Å; K152-V155 VanDerWaalsContact O-CB 3.28Å; K152-V155 WeakPolarHBondContact O-CB 3.42Å; K152-V155 WeakPolarHBondContact O-CG2 3.36Å; K152-V155 PolarHBondContact O-N 2.88Å; D153-V155 PolarHBondContact O-N 3.43Å; D153-V155 VanDerWaalsContact O-N 3.1Å
156H86.9Confident91Very high35 Ų3543.6 Ų43.616%0.16224%0.241CC..G310 helixtrans-96.21.1-179.4-64-59.9000113.2D153 S154 H219 S220 H221D153-H156 PolarHBondContact O-N 2.87Å; S154-H156 PolarHBondContact O-N 2.77Å; H156-H219 WeakPolarHBondContact CB-CE1 3.12Å; H156-H219 VanDerWaalsContact CB-NE2 3.28Å; H156-H219 WeakPolarHBondContact CB-NE2 3.28Å; H156-S220 WeakPolarHBondContact CB-OG 3.41Å; H156-S220 PolarHBondContact O-N 3.38Å; H156-S220 PolarHBondContact O-OG 2.74Å; H156-H221 AromaticContact CD2-NE2 3.81Å; H156-H221 AromaticContact CE1-NE2 4Å; H156-H221 AromaticContact CG-NE2 3.96Å; H156-H221 AromaticContact ND1-CE1 3.96Å; H156-H221 AromaticContact NE2-NE2 3.86Å
157K92.7Very high91Very high131 Ų13141.8 Ų41.857%0.5723%0.228SC*.EExtended strand (participates in β ladder)trans-72.1129.4168.5-66.4-176.9178.9-1760109.8S154S154-K157 WeakPolarHBondContact O-CB 3.17Å; S154-K157 PolarHBondContact O-N 3.35Å
158I95.7Very high91.1Very high23 Ų2345 Ų4512%0.11825%0.245CC..EExtended strand (participates in β ladder)trans-121.8142.5178.7-60-175.3000108V143 C144 K145 F217 F218V143-I158 HydrophobicContact CG1-CG2 3.53Å; C144-I158 WeakPolarHBondContact O-CA 3.44Å; K145-I158 HydrophobicContact CG-CG1 4.32Å; I158-F217 WeakPolarHBondContact O-CA 3.27Å; I158-F218 HydrophobicContact CB-CD1 4.41Å; I158-F218 HydrophobicContact CB-CD2 4.42Å; I158-F218 HydrophobicContact CB-CE1 3.95Å; I158-F218 HydrophobicContact CB-CE2 3.98Å; I158-F218 HydrophobicContact CB-CZ 3.73Å; I158-F218 HydrophobicContact CD1-CE2 4.1Å; I158-F218 HydrophobicContact CD1-CZ 4.23Å; I158-F218 HydrophobicContact CG1-CE2 4.48Å; I158-F218 HydrophobicContact CG2-CE1 3.67Å; I158-F218 HydrophobicContact CG2-CE2 4.25Å; I158-F218 HydrophobicContact CG2-CZ 3.52Å; I158-F218 PolarHBondContact N-O 2.65Å; I158-F218 PolarHBondContact O-N 2.72Å
159A96.4Very high91.1Very high3 Ų347.6 Ų47.63%0.02526%0.256CS..EExtended strand (participates in β ladder)trans-118141.3166.600000110.8V143 C144 V161 L170 I216 F217V143-A159 CarbonylContact C-O 3.54Å; V143-A159 WeakPolarHBondContact CA-O 3.47Å; C144-A159 HydrophobicContact CB-CB 4.15Å; C144-A159 PolarHBondContact N-O 3.01Å; C144-A159 PolarHBondContact O-N 3.2Å; A159-V161 HydrophobicContact CB-CG2 4.5Å; A159-L170 HydrophobicContact CB-CD2 3.81Å; A159-I216 CarbonylContact C-O 3.54Å; A159-I216 WeakPolarHBondContact CA-O 3.32Å; A159-F217 HydrophobicContact CB-CD1 3.61Å; A159-F217 HydrophobicContact CB-CE1 3.53Å; A159-F217 HydrophobicContact CB-CG 4.45Å; A159-F217 HydrophobicContact CB-CZ 4.3Å
160I97.2Very high91.5Very high1 Ų148.2 Ų48.21%0.00526%0.259CS..EExtended strand (participates in β ladder)trans-104122.2162-62.9174.5000107.9P141 I142 F162 F179 I204 P215 I216 F218P141-I160 HydrophobicContact CB-CG2 3.85Å; I142-I160 VanDerWaalsContact O-CA 3.28Å; I142-I160 WeakPolarHBondContact O-CA 3.14Å; I160-F162 HydrophobicContact CB-CE2 4.49Å; I160-F162 HydrophobicContact CB-CZ 4.23Å; I160-F162 HydrophobicContact CG2-CE1 3.78Å; I160-F162 HydrophobicContact CG2-CE2 4.02Å; I160-F162 HydrophobicContact CG2-CZ 3.47Å; I160-F162 VanDerWaalsContact CG2-CZ 3.47Å; I160-F162 WeakPolarHBondContact O-CE2 3.03Å; I160-F179 HydrophobicContact CD1-CD2 3.85Å; I160-F179 HydrophobicContact CD1-CE2 3.53Å; I160-F179 HydrophobicContact CG1-CD2 4.27Å; I160-F179 HydrophobicContact CG1-CE2 4.43Å; I160-F179 HydrophobicContact CG2-CD2 4.46Å; I160-I204 HydrophobicContact CD1-CD1 3.32Å; I160-I204 HydrophobicContact CD1-CG1 3.91Å; I160-I204 HydrophobicContact CD1-CG2 4.27Å; I160-I204 HydrophobicContact CG1-CD1 4.48Å; I160-P215 CarbonylContact O-C 3.56Å; I160-P215 WeakPolarHBondContact O-CA 3.4Å; I160-I216 HydrophobicContact CB-CB 4.39Å; I160-I216 PolarHBondContact N-O 3.25Å; I160-I216 PolarHBondContact O-N 3.11Å; I160-F218 HydrophobicContact CD1-CE1 4.16Å; I160-F218 HydrophobicContact CG1-CE1 4.1Å
161V97.4Very high91.7Very high0 Ų053.3 Ų53.30%029%0.291CS..EExtended strand (participates in β ladder)trans-111.7140.5-179.3178.20000109.5Y140 P141 I142 A159 N163 L167 L170 P215Y140-V161 HydrophobicContact CD1-CG1 4.35Å; Y140-V161 WeakPolarHBondContact CD1-O 3.27Å; Y140-V161 HydrophobicContact CE1-CB 4.48Å; Y140-V161 HydrophobicContact CE1-CG1 3.82Å; P141-V161 CarbonylContact C-O 3.45Å; P141-V161 VanDerWaalsContact CA-O 3.23Å; P141-V161 WeakPolarHBondContact CA-O 3.08Å; I142-V161 HydrophobicContact CD1-CB 4.05Å; I142-V161 HydrophobicContact CD1-CG1 4.4Å; I142-V161 HydrophobicContact CG1-CB 3.7Å; I142-V161 HydrophobicContact CG1-CG1 4.41Å; I142-V161 PolarHBondContact N-O 2.91Å; I142-V161 PolarHBondContact O-N 3.36Å; A159-V161 HydrophobicContact CB-CG2 4.5Å; V161-N163 WeakPolarHBondContact CG1-O 3.3Å; V161-L167 HydrophobicContact CG1-CD2 4.15Å; V161-L167 HydrophobicContact CG1-CG 4.47Å; V161-L170 HydrophobicContact CG2-CD1 4.2Å; V161-L170 HydrophobicContact CG2-CD2 3.94Å; V161-L170 HydrophobicContact CG2-CG 4.35Å; V161-P215 HydrophobicContact CG2-CB 4.14Å; V161-P215 HydrophobicContact CG2-CG 4.25Å
162F97.2Very high92.4Very high0 Ų054.2 Ų54.20%028%0.282CS..  trans-110.4-14.1-170.4-61.5-79.4000114.7Y140 P141 I160 H207 D208 S210 R213 T214 I216Y140-F162 WeakPolarHBondContact CB-O 3.49Å; Y140-F162 VanDerWaalsContact CD1-C 3.46Å; Y140-F162 VanDerWaalsContact CG-C 3.46Å; P141-F162 HydrophobicContact CB-CD1 3.86Å; P141-F162 HydrophobicContact CB-CE1 3.93Å; I160-F162 HydrophobicContact CB-CE2 4.49Å; I160-F162 HydrophobicContact CB-CZ 4.23Å; I160-F162 HydrophobicContact CG2-CE1 3.78Å; I160-F162 HydrophobicContact CG2-CE2 4.02Å; I160-F162 HydrophobicContact CG2-CZ 3.47Å; I160-F162 VanDerWaalsContact CG2-CZ 3.47Å; I160-F162 WeakPolarHBondContact O-CE2 3.03Å; F162-H207 HydrophobicContact CE1-CB 3.84Å; F162-H207 HydrophobicContact CZ-CB 4.42Å; F162-H207 AromaticContact CZ-ND1 3.89Å; F162-D208 WeakPolarHBondContact CD1-O 3.47Å; F162-S210 WeakPolarHBondContact CB-O 3.28Å; F162-R213 HydrophobicContact CB-CB 4.19Å; F162-R213 HydrophobicContact CD2-CB 3.91Å; F162-R213 HydrophobicContact CD2-CG 3.59Å; F162-R213 VanDerWaalsContact CE2-CD 3.49Å; F162-R213 HydrophobicContact CE2-CG 3.77Å; F162-R213 HydrophobicContact CG-CB 3.97Å; F162-R213 HydrophobicContact CG-CG 4.05Å; F162-R213 HydrophobicContact CZ-CG 4.36Å; F162-T214 WeakPolarHBondContact CD2-O 3.23Å; F162-T214 WeakPolarHBondContact CE2-O 3.38Å; F162-I216 HydrophobicContact CE2-CD1 4.04Å; F162-I216 HydrophobicContact CE2-CG1 3.96Å; F162-I216 HydrophobicContact CZ-CD1 3.75Å; F162-I216 HydrophobicContact CZ-CG1 4.19Å
163N95.1Very high93.1Very high18 Ų1849.2 Ų49.210%0.09627%0.268CS..SBendtrans-166.1173.6-171.750.153.1000110.6Y140 V161 S165 G166 S210 V211 R213Y140-N163 WeakPolarHBondContact CE1-O 3.45Å; Y140-N163 PolarHBondContact OH-O 3.21Å; V161-N163 WeakPolarHBondContact CG1-O 3.3Å; N163-S165 PolarHBondContact O-N 2.63Å; N163-S165 PolarHBondContact OD1-N 3.27Å; N163-S165 PolarHBondContact OD1-OG 3.05Å; N163-G166 PolarHBondContact O-N 2.99Å; N163-G166 PolarHBondContact OD1-N 3.44Å; N163-S210 PolarHBondContact ND2-O 2.75Å; N163-V211 PolarHBondContact ND2-O 2.85Å; N163-R213 PolarHBondContact ND2-O 2.75Å; N163-R213 VanDerWaalsContact ND2-O 3.13Å
164D95.1Very high93.9Very high81 Ų8144.6 Ų44.643%0.43324%0.243SC..SBendtrans-63.6-35.2-177.7-68.18.8000113.4K128 P130 Y140 G166 L167K128-D164 WeakPolarHBondContact CE-O 3.38Å; P130-D164 HydrophobicContact CG-CB 4.18Å; Y140-D164 WeakPolarHBondContact CE2-OD1 3.38Å; Y140-D164 WeakPolarHBondContact OH-CA 3.43Å; Y140-D164 PolarHBondContact OH-N 3.09Å; Y140-D164 PolarHBondContact OH-OD1 2.6Å; D164-G166 VanDerWaalsContact C-N 3.29Å; D164-G166 PolarHBondContact O-N 2.79Å; D164-L167 VanDerWaalsContact O-CB 3.28Å; D164-L167 WeakPolarHBondContact O-CB 3.49Å; D164-L167 PolarHBondContact O-N 3.28Å
165S94.3Very high94.7Very high69 Ų6941.4 Ų41.448%0.48322%0.221SC..G310 helixtrans-67.5-32.7178.456.40000111.4N163 L167 D168N163-S165 PolarHBondContact O-N 2.63Å; N163-S165 PolarHBondContact OD1-N 3.27Å; N163-S165 PolarHBondContact OD1-OG 3.05Å; S165-L167 PolarHBondContact O-N 2.87Å; S165-L167 VanDerWaalsContact O-N 3.12Å; S165-D168 WeakPolarHBondContact O-CB 3.31Å; S165-D168 PolarHBondContact O-N 3.28Å; S165-D168 VanDerWaalsContact O-OD2 3.13Å
166G95.4Very high95.3Very high1 Ų141 Ų411%0.0122%0.218CC..G310 helixtrans-61.7-20174.700000114.5N163 D164 D168 H169 P215N163-G166 PolarHBondContact O-N 2.99Å; N163-G166 PolarHBondContact OD1-N 3.44Å; D164-G166 VanDerWaalsContact C-N 3.29Å; D164-G166 PolarHBondContact O-N 2.79Å; G166-D168 PolarHBondContact O-N 3.26Å; G166-H169 PolarHBondContact O-N 3.35Å; G166-P215 VanDerWaalsContact CA-CG 3.47Å; G166-P215 WeakPolarHBondContact O-CG 3.43Å
167L96Very high95.8Very high0 Ų039.4 Ų39.40%021%0.211CC..G310 helixtrans-68.8-20.7175-62.5178.6000113.1L125 K128 P130 L133 Y140 I142 V161 D164 S165 H169 L170 Y172L125-L167 HydrophobicContact CD1-CD2 4.41Å; K128-L167 HydrophobicContact CD-CB 4.35Å; K128-L167 HydrophobicContact CG-CB 3.95Å; K128-L167 HydrophobicContact CG-CD1 4.36Å; P130-L167 HydrophobicContact CB-CD1 4.33Å; P130-L167 HydrophobicContact CG-CD1 3.89Å; L133-L167 HydrophobicContact CD1-CD1 4.28Å; Y140-L167 WeakPolarHBondContact OH-CD1 3.34Å; I142-L167 HydrophobicContact CD1-CD2 3.85Å; V161-L167 HydrophobicContact CG1-CD2 4.15Å; V161-L167 HydrophobicContact CG1-CG 4.47Å; D164-L167 VanDerWaalsContact O-CB 3.28Å; D164-L167 WeakPolarHBondContact O-CB 3.49Å; D164-L167 PolarHBondContact O-N 3.28Å; S165-L167 PolarHBondContact O-N 2.87Å; S165-L167 VanDerWaalsContact O-N 3.12Å; L167-H169 PolarHBondContact O-N 3.14Å; L167-L170 HydrophobicContact CD2-CD1 3.75Å; L167-L170 PolarHBondContact O-N 2.92Å; L167-Y172 PolarHBondContact O-OH 3.1Å
168D94.9Very high96.1Very high98 Ų9834.5 Ų34.552%0.52419%0.19SC..G310 helixtrans-64.3-20.7177.3-69.8-48.9000112.8K128 S165 G166K128-D168 WeakPolarHBondContact CD-OD1 3.43Å; K128-D168 VanDerWaalsContact CE-OD1 3.29Å; K128-D168 WeakPolarHBondContact CE-OD1 3.09Å; K128-D168 IonicContact NZ-OD1 3.95Å; K128-D168 PolarHBondContact NZ-OD1 3.35Å; K128-D168 IonicContact NZ-OD2 2.74Å; K128-D168 PolarHBondContact NZ-OD2 3.47Å; S165-D168 WeakPolarHBondContact O-CB 3.31Å; S165-D168 PolarHBondContact O-N 3.28Å; S165-D168 VanDerWaalsContact O-OD2 3.13Å; G166-D168 PolarHBondContact O-N 3.26Å
169H94.5Very high96.1Very high117 Ų11734 Ų3454%0.54219%0.187SC..G310 helixtrans-94.44.6-176.4-55.4-74.2000113.8G166 L167 P215 F217G166-H169 PolarHBondContact O-N 3.35Å; L167-H169 PolarHBondContact O-N 3.14Å; H169-P215 HydrophobicContact CB-CG 4.4Å; H169-F217 HydrophobicContact CB-CE2 4.21Å; H169-F217 HydrophobicContact CB-CZ 3.73Å
170L94.9Very high96.1Very high19 Ų1934.5 Ų34.510%0.09919%0.189CC..PPolyproline II helixtrans-93.3150.9-177.1-58.1-178.1000112.1C144 A159 V161 L167 Y172 V174 F217C144-L170 HydrophobicContact CB-CD1 4.19Å; C144-L170 HydrophobicContact CB-CD2 4.1Å; C144-L170 VanDerWaalsContact SG-CD1 3.58Å; A159-L170 HydrophobicContact CB-CD2 3.81Å; V161-L170 HydrophobicContact CG2-CD1 4.2Å; V161-L170 HydrophobicContact CG2-CD2 3.94Å; V161-L170 HydrophobicContact CG2-CG 4.35Å; L167-L170 HydrophobicContact CD2-CD1 3.75Å; L167-L170 PolarHBondContact O-N 2.92Å; L170-Y172 HydrophobicContact CB-CE2 4.12Å; L170-Y172 WeakPolarHBondContact O-CE2 3.5Å; L170-V174 HydrophobicContact CD1-CG1 4.21Å; L170-F217 HydrophobicContact CD2-CE1 4.29Å
171T93.5Very high95.9Very high126 Ų12637.2 Ų37.277%0.77320%0.201SC*.PPolyproline II helixtrans-94.8125.4166.8-53.90000109.2
172Y95.2Very high95.6Very high60 Ų6037.7 Ų37.724%0.23520%0.203CC..SBendtrans-99.1152.7-179.6-60.7-88.6000111.4L125 S126 Q127 K128 L167 L170 V174L125-Y172 HydrophobicContact CB-CD1 4.08Å; L125-Y172 HydrophobicContact CB-CE1 3.91Å; L125-Y172 HydrophobicContact CD1-CE1 4.37Å; S126-Y172 WeakPolarHBondContact O-CB 3.34Å; Q127-Y172 VanDerWaalsContact C-CD1 3.45Å; Q127-Y172 VanDerWaalsContact CA-CD1 3.48Å; Q127-Y172 VanDerWaalsContact O-CE1 3.23Å; Q127-Y172 WeakPolarHBondContact O-CE1 3.42Å; K128-Y172 WeakPolarHBondContact CA-OH 3.45Å; K128-Y172 HydrophobicContact CB-CE2 4.37Å; L167-Y172 PolarHBondContact O-OH 3.1Å; L170-Y172 HydrophobicContact CB-CE2 4.12Å; L170-Y172 WeakPolarHBondContact O-CE2 3.5Å; Y172-V174 HydrophobicContact CD1-CG1 3.75Å; Y172-V174 HydrophobicContact CE1-CG1 3.8Å
173P95.8Very high95.3Very high70 Ų7041.6 Ų41.646%0.45522%0.224SC..SBendcis-70.7147.3-4.331.4-36.2000112.4L124 L125 L147L124-P173 HydrophobicContact CD1-CB 4.07Å; L125-P173 CarbonylContact O-C 3.59Å; L125-P173 VanDerWaalsContact O-CA 3.28Å; L125-P173 WeakPolarHBondContact O-CA 3.47Å; L147-P173 HydrophobicContact CD2-CG 4.31Å
174V97.2Very high95Very high8 Ų840.8 Ų40.85%0.04822%0.219CC..EExtended strand (participates in β ladder)trans-131.4133.8-176.367.30000111.3L124 L125 C144 K145 L170 Y172 V176L124-V174 WeakPolarHBondContact CD1-O 3.12Å; L125-V174 HydrophobicContact CB-CG1 3.92Å; L125-V174 PolarHBondContact N-O 2.82Å; L125-V174 PolarHBondContact O-N 2.71Å; C144-V174 HydrophobicContact CB-CG2 3.77Å; K145-V174 VanDerWaalsContact O-CG2 3.31Å; K145-V174 WeakPolarHBondContact O-CG2 3.13Å; L170-V174 HydrophobicContact CD1-CG1 4.21Å; Y172-V174 HydrophobicContact CD1-CG1 3.75Å; Y172-V174 HydrophobicContact CE1-CG1 3.8Å; V174-V176 HydrophobicContact CG1-CG2 4.05Å
175F98Very high94.8Very high0 Ų038.8 Ų38.80%021%0.207CC..EExtended strand (participates in β ladder)trans-80122171.6177.9-91000108.5R97 F101 F122 C144 K145 Q177R97-F175 HydrophobicContact CB-CB 4.36Å; R97-F175 HydrophobicContact CB-CD1 4.24Å; R97-F175 HydrophobicContact CB-CD2 3.78Å; R97-F175 HydrophobicContact CB-CE1 4.5Å; R97-F175 HydrophobicContact CB-CE2 4.08Å; R97-F175 HydrophobicContact CB-CG 3.87Å; R97-F175 HydrophobicContact CB-CZ 4.42Å; F101-F175 HydrophobicContact CB-CE2 4.13Å; F101-F175 HydrophobicContact CB-CZ 3.97Å; F101-F175 AromaticContact CD1-CZ 3.98Å; F101-F175 HydrophobicContact CD1-CZ 3.98Å; F101-F175 HydrophobicContact CD2-CE1 4.16Å; F101-F175 HydrophobicContact CD2-CE2 4.11Å; F101-F175 AromaticContact CD2-CZ 3.53Å; F101-F175 HydrophobicContact CD2-CZ 3.53Å; F101-F175 HydrophobicContact CE1-CZ 4.45Å; F101-F175 HydrophobicContact CE2-CE1 4.16Å; F101-F175 AromaticContact CE2-CZ 3.99Å; F101-F175 HydrophobicContact CE2-CZ 3.99Å; F101-F175 HydrophobicContact CG-CE1 4.42Å; F101-F175 HydrophobicContact CG-CE2 4.13Å; F101-F175 AromaticContact CG-CZ 3.51Å; F101-F175 HydrophobicContact CG-CZ 3.51Å; F101-F175 HydrophobicContact CZ-CE1 4.48Å; F101-F175 HydrophobicContact CZ-CZ 4.43Å; F122-F175 HydrophobicContact CB-CE1 4.26Å; F122-F175 HydrophobicContact CB-CE2 3.95Å; F122-F175 HydrophobicContact CB-CZ 3.55Å; F122-F175 AromaticContact CD2-CE2 3.61Å; F122-F175 HydrophobicContact CD2-CE2 3.61Å; F122-F175 AromaticContact CD2-CZ 3.97Å; F122-F175 HydrophobicContact CD2-CZ 3.97Å; F122-F175 HydrophobicContact CE2-CE2 4.44Å; F122-F175 AromaticContact CG-CE2 3.96Å; F122-F175 HydrophobicContact CG-CE2 3.96Å; F122-F175 AromaticContact CG-CZ 3.82Å; F122-F175 HydrophobicContact CG-CZ 3.82Å; C144-F175 CarbonylContact C-O 3.38Å; C144-F175 WeakPolarHBondContact CA-O 3.43Å; K145-F175 HydrophobicContact CB-CD1 4.34Å; K145-F175 HydrophobicContact CD-CD1 4.42Å; K145-F175 PolarHBondContact N-O 2.74Å; K145-F175 PolarHBondContact O-N 3.06Å; F175-Q177 HydrophobicContact CE1-CB 3.94Å
176V98.4Very high94.7Very high0 Ų035.6 Ų35.60%018%0.184CC..EExtended strand (participates in β ladder)trans-110.7136.5179.9-178.60000109.4F122 C123 L125 L133 I142 V143 V174F122-V176 CarbonylContact C-O 3.56Å; F122-V176 WeakPolarHBondContact CA-O 3.22Å; F122-V176 VanDerWaalsContact CB-O 3.29Å; F122-V176 WeakPolarHBondContact CB-O 3.48Å; C123-V176 PolarHBondContact N-O 3.38Å; C123-V176 PolarHBondContact O-N 3.46Å; L125-V176 HydrophobicContact CD1-CG2 3.77Å; L125-V176 HydrophobicContact CG-CG2 3.84Å; L133-V176 HydrophobicContact CD2-CB 4.25Å; L133-V176 HydrophobicContact CD2-CG1 3.72Å; L133-V176 HydrophobicContact CD2-CG2 4.44Å; I142-V176 HydrophobicContact CB-CG1 3.77Å; I142-V176 HydrophobicContact CD1-CG1 3.64Å; I142-V176 HydrophobicContact CG1-CG1 4.14Å; I142-V176 HydrophobicContact CG2-CG1 4.15Å; V143-V176 CarbonylContact O-C 3.58Å; V143-V176 WeakPolarHBondContact O-CA 3.34Å; V174-V176 HydrophobicContact CG1-CG2 4.05Å
177Q97.9Very high94.6Very high3 Ų335.8 Ų35.81%0.01419%0.185CC..EExtended strand (participates in β ladder)trans-133.5144177.8-174175.938.600110P120 K121 F122 I142 V143 F175 F179 I292P120-Q177 HydrophobicContact CB-CG 3.82Å; P120-Q177 HydrophobicContact CG-CG 4.46Å; K121-Q177 CarbonylContact O-C 3.55Å; K121-Q177 WeakPolarHBondContact O-CA 3.12Å; F122-Q177 HydrophobicContact CB-CB 4.45Å; I142-Q177 WeakPolarHBondContact CA-O 3.31Å; V143-Q177 PolarHBondContact N-O 2.86Å; V143-Q177 PolarHBondContact O-N 3.17Å; F175-Q177 HydrophobicContact CE1-CB 3.94Å; Q177-F179 PolarHBondContact O-N 3.46Å; Q177-I292 PolarHBondContact NE2-O 2.83Å
178Q97.3Very high94.5Very high28 Ų2837.2 Ų37.213%0.13119%0.191CC..EExtended strand (participates in β ladder)trans-55.4127.1170.7-179.661.668.200110.2P120 K121 I138 S139 P141 I180P120-Q178 HydrophobicContact CB-CB 4.31Å; K121-Q178 HydrophobicContact CB-CB 4.42Å; K121-Q178 PolarHBondContact O-N 3.09Å; I138-Q178 HydrophobicContact CG2-CB 4.5Å; S139-Q178 PolarHBondContact O-NE2 3.45Å; S139-Q178 PolarHBondContact O-OE1 3.08Å; S139-Q178 VanDerWaalsContact O-OE1 3.14Å; S139-Q178 PolarHBondContact OG-OE1 2.9Å; P141-Q178 PolarHBondContact O-NE2 3.33Å; Q178-I180 HydrophobicContact CB-CD1 4.47Å; Q178-I180 HydrophobicContact CG-CD1 3.78Å; Q178-I180 PolarHBondContact O-N 3.43Å
179F96.7Very high94.6Very high12 Ų1232.5 Ų32.55%0.05317%0.166CC..  trans-70.8128.1168.4-176.4-86.6000108.8P141 V143 I160 Q177 K181 I204 H207P141-F179 HydrophobicContact CB-CB 4.08Å; P141-F179 HydrophobicContact CB-CG 4.38Å; P141-F179 HydrophobicContact CG-CB 3.9Å; P141-F179 HydrophobicContact CG-CD1 3.84Å; P141-F179 HydrophobicContact CG-CG 3.98Å; P141-F179 WeakPolarHBondContact O-CB 3.17Å; P141-F179 PolarHBondContact O-N 3.26Å; P141-F179 VanDerWaalsContact O-N 3.15Å; V143-F179 HydrophobicContact CG2-CB 4.01Å; V143-F179 HydrophobicContact CG2-CD2 3.61Å; V143-F179 HydrophobicContact CG2-CG 4.27Å; I160-F179 HydrophobicContact CD1-CD2 3.85Å; I160-F179 HydrophobicContact CD1-CE2 3.53Å; I160-F179 HydrophobicContact CG1-CD2 4.27Å; I160-F179 HydrophobicContact CG1-CE2 4.43Å; I160-F179 HydrophobicContact CG2-CD2 4.46Å; Q177-F179 PolarHBondContact O-N 3.46Å; F179-K181 HydrophobicContact CD1-CG 4.49Å; F179-K181 HydrophobicContact CE1-CG 4.05Å; F179-I204 HydrophobicContact CE2-CG2 3.87Å; F179-I204 HydrophobicContact CZ-CG2 4.31Å; F179-H207 HydrophobicContact CE1-CB 4.24Å; F179-H207 HydrophobicContact CZ-CB 4.31Å; F179-H207 AromaticContact CZ-CD2 3.99Å
180I95.4Very high94.7Very high13 Ų1327.6 Ų27.67%0.06714%0.143CC..  trans-110.9128.9175.4-55.8-60.7000107.5F118 P120 Q178 H182 I273 A275 A291F118-I180 HydrophobicContact CE2-CD1 4.3Å; F118-I180 HydrophobicContact CE2-CG1 4.43Å; F118-I180 HydrophobicContact CZ-CD1 4.48Å; F118-I180 HydrophobicContact CZ-CG1 4.45Å; F118-I180 HydrophobicContact CZ-CG2 4.44Å; P120-I180 HydrophobicContact CB-CD1 4.36Å; P120-I180 HydrophobicContact CB-CG1 4.03Å; P120-I180 HydrophobicContact CG-CG1 3.86Å; Q178-I180 HydrophobicContact CB-CD1 4.47Å; Q178-I180 HydrophobicContact CG-CD1 3.78Å; Q178-I180 PolarHBondContact O-N 3.43Å; I180-H182 PolarHBondContact O-ND1 3.47Å; I180-I273 HydrophobicContact CB-CD1 3.7Å; I180-I273 HydrophobicContact CG2-CD1 4.07Å; I180-A275 HydrophobicContact CG2-CB 3.66Å; I180-A291 HydrophobicContact CG1-CB 4.49Å
181K94.3Very high94.8Very high59 Ų5926.7 Ų26.726%0.25714%0.139SC..  trans-70.5133.1174.1-70.4180-177.5179.50109.5F179 N206 H207 D208 T276F179-K181 HydrophobicContact CD1-CG 4.49Å; F179-K181 HydrophobicContact CE1-CG 4.05Å; K181-N206 WeakPolarHBondContact CA-OD1 3.22Å; K181-N206 HydrophobicContact CB-CB 4.44Å; K181-N206 VanDerWaalsContact CB-OD1 3.32Å; K181-N206 WeakPolarHBondContact CB-OD1 3.3Å; K181-N206 HydrophobicContact CD-CB 4.31Å; K181-N206 HydrophobicContact CG-CB 4.12Å; K181-H207 WeakPolarHBondContact CE-O 3.49Å; K181-D208 WeakPolarHBondContact CE-OD1 3.17Å; K181-D208 IonicContact NZ-OD1 2.63Å; K181-D208 PolarHBondContact NZ-OD1 2.91Å; K181-D208 IonicContact NZ-OD2 2.99Å; K181-T276 HydrophobicContact CB-CG2 4.37Å; K181-T276 WeakPolarHBondContact CB-OG1 3.48Å; K181-T276 PolarHBondContact O-N 3.41Å
182H91.4Very high95Very high10 Ų1020.9 Ų20.95%0.04610%0.103CC..  trans-152.720.7-169.360.6-86.7000114.4I180 G184 K185 S203 I204 N206 I273 C274I180-H182 PolarHBondContact O-ND1 3.47Å; H182-G184 VanDerWaalsContact C-N 3.27Å; H182-G184 PolarHBondContact O-N 3.03Å; H182-G184 VanDerWaalsContact O-N 3.15Å; H182-K185 PolarHBondContact CD2-O 2.91Å; H182-K185 VanDerWaalsContact CD2-O 3.22Å; H182-S203 VanDerWaalsContact NE2-CB 3.26Å; H182-S203 WeakPolarHBondContact NE2-CB 3.36Å; H182-S203 PolarHBondContact NE2-OG 3.18Å; H182-I204 PolarHBondContact NE2-O 3.02Å; H182-N206 PolarHBondContact N-OD1 2.83Å; H182-I273 HydrophobicContact CB-CB 3.62Å; H182-I273 HydrophobicContact CB-CD1 4.04Å; H182-I273 HydrophobicContact CB-CG1 4.23Å; H182-I273 HydrophobicContact CB-CG2 4.19Å; H182-C274 VanDerWaalsContact CA-O 3.27Å; H182-C274 WeakPolarHBondContact CA-O 3.43Å; H182-C274 VanDerWaalsContact CB-O 3.28Å; H182-C274 WeakPolarHBondContact CB-O 3.21Å
183N89.2Confident95.1Very high82 Ų8218.1 Ų18.144%0.4399%0.093SC..THydrogen-bonded Turntrans54.937.4171.3-57.6-21000114.3K185 N206 T276N183-K185 PolarHBondContact O-N 3.38Å; N183-N206 PolarHBondContact N-OD1 2.9Å; N183-N206 VanDerWaalsContact N-OD1 3.08Å; N183-N206 PolarHBondContact OD1-ND2 3.34Å; N183-T276 VanDerWaalsContact OD1-CG2 3.29Å; N183-T276 WeakPolarHBondContact OD1-CG2 3.5Å
184G89.7Confident95Very high0 Ų020.1 Ų20.10%010%0.1CC..THydrogen-bonded Turntrans70.223.3168.700000115.9H182 P202 S203 I204H182-G184 VanDerWaalsContact C-N 3.27Å; H182-G184 PolarHBondContact O-N 3.03Å; H182-G184 VanDerWaalsContact O-N 3.15Å; G184-P202 CarbonylContact O-C 3.56Å; G184-S203 PolarHBondContact O-N 3.37Å; G184-I204 WeakPolarHBondContact CA-O 3.27Å
185K89.9Confident94.9Very high40 Ų4022.1 Ų22.117%0.17411%0.108CC..EExtended strand (participates in β ladder)trans-129.3132.6179.4-70.7162.4173.2-105.80113H182 N183 E200 S237 F238 T243H182-K185 PolarHBondContact CD2-O 2.91Å; H182-K185 VanDerWaalsContact CD2-O 3.22Å; N183-K185 PolarHBondContact O-N 3.38Å; K185-E200 HydrophobicContact CB-CG 4.22Å; K185-E200 WeakPolarHBondContact CD-OE2 3.36Å; K185-E200 HydrophobicContact CG-CG 4.31Å; K185-E200 VanDerWaalsContact NZ-CD 3.27Å; K185-E200 IonicContact NZ-OE1 2.8Å; K185-E200 PolarHBondContact NZ-OE1 3.34Å; K185-E200 IonicContact NZ-OE2 2.68Å; K185-E200 PolarHBondContact NZ-OE2 3.3Å; K185-E200 VanDerWaalsContact NZ-OE2 3.1Å; K185-S237 VanDerWaalsContact CE-O 3.27Å; K185-S237 WeakPolarHBondContact CE-O 3.25Å; K185-S237 PolarHBondContact NZ-O 3.19Å; K185-F238 HydrophobicContact CG-CE2 3.89Å; K185-F238 HydrophobicContact CG-CZ 4.24Å; K185-T243 PolarHBondContact NZ-OG1 3.39Å
186V92.6Very high94.7Very high1 Ų122.7 Ų22.71%0.00611%0.113CC..EExtended strand (participates in β ladder)trans-110.1135.7167.6175.50000109.2K188 E200 V201 S203 D271 L272 I273 I293V186-K188 HydrophobicContact CG1-CG 4.23Å; V186-E200 CarbonylContact O-C 3.32Å; V186-E200 WeakPolarHBondContact O-CA 3.3Å; V186-V201 HydrophobicContact CB-CG2 3.94Å; V186-V201 HydrophobicContact CG1-CG2 4.45Å; V186-V201 PolarHBondContact N-O 3.42Å; V186-V201 PolarHBondContact O-N 2.96Å; V186-S203 VanDerWaalsContact CG2-OG 3.23Å; V186-S203 WeakPolarHBondContact CG2-OG 3.3Å; V186-D271 HydrophobicContact CG1-CB 3.84Å; V186-L272 CarbonylContact C-O 3.6Å; V186-L272 WeakPolarHBondContact CA-O 3.1Å; V186-I273 HydrophobicContact CG2-CG2 3.95Å; V186-I293 HydrophobicContact CG1-CD1 4.43Å; V186-I293 HydrophobicContact CG2-CD1 4.06Å
187L93.3Very high94.4Very high5 Ų524.6 Ų24.63%0.02613%0.126CC..EExtended strand (participates in β ladder)trans-93.2124.8167-48.9-177.1000109.2I198 T199 E200 Y247 F252 D271 L272 Y290L187-I198 HydrophobicContact CB-CD1 3.94Å; L187-I198 HydrophobicContact CB-CG1 4.13Å; L187-I198 HydrophobicContact CD1-CD1 4.03Å; L187-I198 HydrophobicContact CG-CD1 4.48Å; L187-T199 CarbonylContact C-O 3.51Å; L187-E200 HydrophobicContact CD2-CB 4.25Å; L187-E200 HydrophobicContact CD2-CG 3.97Å; L187-Y247 HydrophobicContact CD1-CD1 3.74Å; L187-Y247 HydrophobicContact CD1-CE1 3.49Å; L187-Y247 VanDerWaalsContact CD1-CE1 3.49Å; L187-Y247 HydrophobicContact CD2-CD1 4.28Å; L187-Y247 HydrophobicContact CD2-CE1 3.38Å; L187-Y247 HydrophobicContact CD2-CE2 4.09Å; L187-Y247 WeakPolarHBondContact CD2-OH 3.33Å; L187-Y247 HydrophobicContact CG-CE1 4.09Å; L187-F252 HydrophobicContact CD1-CZ 3.99Å; L187-D271 CarbonylContact O-C 3.56Å; L187-D271 WeakPolarHBondContact O-CA 3.01Å; L187-L272 HydrophobicContact CB-CB 4.29Å; L187-L272 PolarHBondContact N-O 2.83Å; L187-L272 PolarHBondContact O-N 2.92Å; L187-Y290 HydrophobicContact CD1-CD1 3.77Å; L187-Y290 HydrophobicContact CD1-CE1 3.53Å
188K94.3Very high94.2Very high30 Ų3026.3 Ų26.313%0.1313%0.134CC..EExtended strand (participates in β ladder)trans-104.3104.8175.6-61.8-169.3162.7-73.80108.5V186 F190 I198 T199 V201 S224 D271V186-K188 HydrophobicContact CG1-CG 4.23Å; K188-F190 HydrophobicContact CB-CD2 4.43Å; K188-F190 HydrophobicContact CB-CE2 3.73Å; K188-F190 HydrophobicContact CB-CZ 3.87Å; K188-F190 HydrophobicContact CD-CZ 4.12Å; K188-I198 CarbonylContact O-C 3.41Å; K188-I198 WeakPolarHBondContact O-CA 3.25Å; K188-T199 PolarHBondContact N-O 3.36Å; K188-T199 PolarHBondContact O-N 3.25Å; K188-V201 HydrophobicContact CD-CG1 4.01Å; K188-V201 HydrophobicContact CD-CG2 3.94Å; K188-V201 HydrophobicContact CG-CG1 4.49Å; K188-V201 HydrophobicContact CG-CG2 4.13Å; K188-S224 WeakPolarHBondContact CE-O 3.47Å; K188-D271 IonicContact NZ-OD1 3.53Å; K188-D271 PolarHBondContact NZ-OD1 3.38Å; K188-D271 IonicContact NZ-OD2 2.7Å; K188-D271 PolarHBondContact NZ-OD2 2.88Å
189L96.4Very high93.9Very high0 Ų026.1 Ų26.10%014%0.135CC..EExtended strand (participates in β ladder)trans-83.7117.3168.8175.661.4000108.1V191 C197 F252 L255 A256 G269 I270 L272L189-V191 HydrophobicContact CD1-CG2 4.5Å; L189-V191 HydrophobicContact CD2-CG2 4.38Å; L189-V191 HydrophobicContact CG-CG2 4.04Å; L189-C197 CarbonylContact C-O 3.54Å; L189-C197 WeakPolarHBondContact CA-O 3.22Å; L189-F252 HydrophobicContact CD1-CB 4.08Å; L189-F252 HydrophobicContact CD2-CB 4.26Å; L189-L255 HydrophobicContact CD2-CD2 3.93Å; L189-L255 HydrophobicContact CD2-CG 4.32Å; L189-A256 HydrophobicContact CD2-CB 4.44Å; L189-G269 CarbonylContact O-C 3.58Å; L189-G269 WeakPolarHBondContact O-CA 3.09Å; L189-I270 HydrophobicContact CB-CB 4.34Å; L189-I270 PolarHBondContact N-O 2.89Å; L189-I270 PolarHBondContact O-N 2.8Å; L189-L272 HydrophobicContact CB-CD1 3.91Å
190F96.7Very high93.5Very high13 Ų1327.4 Ų27.46%0.05714%0.141CC..EExtended strand (participates in β ladder)trans-102.3134.6172.9-64.7-73000109.6K188 S196 C197 T199 P299 Y301 V304K188-F190 HydrophobicContact CB-CD2 4.43Å; K188-F190 HydrophobicContact CB-CE2 3.73Å; K188-F190 HydrophobicContact CB-CZ 3.87Å; K188-F190 HydrophobicContact CD-CZ 4.12Å; F190-S196 CarbonylContact O-C 3.59Å; F190-S196 WeakPolarHBondContact O-CA 3.4Å; F190-C197 PolarHBondContact N-O 3Å; F190-C197 PolarHBondContact O-N 3.42Å; F190-T199 HydrophobicContact CE2-CG2 4.4Å; F190-P299 HydrophobicContact CD1-CB 4.33Å; F190-P299 HydrophobicContact CD1-CG 3.75Å; F190-P299 HydrophobicContact CE1-CB 4.08Å; F190-P299 HydrophobicContact CE1-CG 4.02Å; F190-Y301 HydrophobicContact CB-CD1 3.92Å; F190-Y301 HydrophobicContact CB-CE1 4.1Å; F190-Y301 AromaticContact CD1-CD1 3.88Å; F190-Y301 HydrophobicContact CD1-CD1 3.88Å; F190-Y301 HydrophobicContact CD1-CE1 4.24Å; F190-Y301 HydrophobicContact CG-CD1 4.19Å; F190-V304 HydrophobicContact CB-CG2 3.54Å; F190-V304 HydrophobicContact CD2-CG2 3.92Å; F190-V304 HydrophobicContact CG-CG2 3.8Å
191V98Very high93.2Very high0 Ų026.9 Ų26.90%014%0.138CC..EExtended strand (participates in β ladder)trans-125.9127.7-177.4-176.30000109.9L189 G193 H195 A256 R260 F268 Y301L189-V191 HydrophobicContact CD1-CG2 4.5Å; L189-V191 HydrophobicContact CD2-CG2 4.38Å; L189-V191 HydrophobicContact CG-CG2 4.04Å; V191-G193 WeakPolarHBondContact CG1-O 3.44Å; V191-H195 WeakPolarHBondContact CA-O 3.28Å; V191-A256 HydrophobicContact CG1-CB 4.1Å; V191-A256 HydrophobicContact CG2-CB 3.57Å; V191-R260 HydrophobicContact CG1-CG 4.17Å; V191-F268 HydrophobicContact CB-CD1 4.06Å; V191-F268 HydrophobicContact CB-CD2 4.32Å; V191-F268 HydrophobicContact CB-CE1 3.66Å; V191-F268 HydrophobicContact CB-CE2 3.95Å; V191-F268 HydrophobicContact CB-CG 4.38Å; V191-F268 HydrophobicContact CB-CZ 3.62Å; V191-F268 HydrophobicContact CG1-CD1 4.27Å; V191-F268 HydrophobicContact CG1-CE1 3.53Å; V191-F268 HydrophobicContact CG1-CE2 4.48Å; V191-F268 HydrophobicContact CG1-CZ 3.67Å; V191-F268 HydrophobicContact CG2-CD2 4.24Å; V191-F268 HydrophobicContact CG2-CE1 4.14Å; V191-F268 HydrophobicContact CG2-CE2 3.58Å; V191-F268 HydrophobicContact CG2-CZ 3.54Å; V191-F268 PolarHBondContact N-O 3.37Å; V191-F268 PolarHBondContact O-N 3.3Å; V191-Y301 PolarHBondContact O-OH 2.97Å
192V97.8Very high93Very high4 Ų424.6 Ų24.62%0.02413%0.13CC..EExtended strand (participates in β ladder)trans-132.692.9175.1-175.60000107.9D194 H195 D266 L267 Y301 F307 L311V192-D194 PolarHBondContact O-N 3.41Å; V192-H195 PolarHBondContact N-O 2.83Å; V192-H195 PolarHBondContact O-N 3.45Å; V192-H195 VanDerWaalsContact O-N 3.09Å; V192-D266 WeakPolarHBondContact CA-O 3.49Å; V192-L267 HydrophobicContact CB-CD2 4.33Å; V192-L267 HydrophobicContact CG1-CD2 3.8Å; V192-L267 HydrophobicContact CG2-CD2 4.4Å; V192-Y301 HydrophobicContact CG2-CD1 3.93Å; V192-Y301 HydrophobicContact CG2-CE1 3.55Å; V192-F307 HydrophobicContact CG1-CE2 4.45Å; V192-F307 HydrophobicContact CG2-CD2 3.85Å; V192-F307 HydrophobicContact CG2-CE2 3.77Å; V192-L311 HydrophobicContact CG1-CB 4.5Å
193G97.2Very high93.1Very high2 Ų224.3 Ų24.32%0.02113%0.129CC..THydrogen-bonded Turntrans57.5-130.8-171.400000110.6V191 H195 R260 D266V191-G193 WeakPolarHBondContact CG1-O 3.44Å; G193-H195 VanDerWaalsContact C-N 3.25Å; G193-H195 PolarHBondContact O-N 3.41Å; G193-R260 WeakPolarHBondContact O-CD 3.26Å; G193-R260 PolarHBondContact O-NE 3.08Å; G193-R260 PolarHBondContact O-NH1 2.73Å; G193-D266 PolarHBondContact N-O 3.49Å
194D94.1Very high93.2Very high112 Ų11220.8 Ų20.860%0.59911%0.11SC*.THydrogen-bonded Turntrans-74.8-12.6179.3-71.6-44.8000113.9V192 R260V192-D194 PolarHBondContact O-N 3.41Å; D194-R260 IonicContact OD1-CZ 3.51Å; D194-R260 IonicContact OD1-NH1 3.52Å; D194-R260 PolarHBondContact OD1-NH1 2.96Å; D194-R260 IonicContact OD1-NH2 3.1Å
195H94.5Very high93.3Very high50 Ų5024.2 Ų24.223%0.23113%0.125CC..EExtended strand (participates in β ladder)trans-83.6133176.3-176.569.2000110.9V191 V192 G193 Y310V191-H195 WeakPolarHBondContact CA-O 3.28Å; V192-H195 PolarHBondContact N-O 2.83Å; V192-H195 PolarHBondContact O-N 3.45Å; V192-H195 VanDerWaalsContact O-N 3.09Å; G193-H195 VanDerWaalsContact C-N 3.25Å; G193-H195 PolarHBondContact O-N 3.41Å; H195-Y310 HydrophobicContact CB-CD1 3.61Å; H195-Y310 HydrophobicContact CB-CE1 4Å; H195-Y310 HydrophobicContact CB-CG 3.91Å; H195-Y310 AromaticContact CD2-CD1 3.99Å; H195-Y310 AromaticContact CD2-CD2 3.44Å; H195-Y310 VanDerWaalsContact CD2-CD2 3.44Å; H195-Y310 WeakPolarHBondContact CD2-CD2 3.36Å; H195-Y310 AromaticContact CD2-CE2 3.44Å; H195-Y310 VanDerWaalsContact CD2-CE2 3.44Å; H195-Y310 WeakPolarHBondContact CD2-CE2 3.33Å; H195-Y310 AromaticContact CD2-CG 3.72Å; H195-Y310 AromaticContact CD2-CZ 3.74Å; H195-Y310 AromaticContact CE1-CE1 3.91Å; H195-Y310 AromaticContact CE1-CE2 3.68Å; H195-Y310 AromaticContact CE1-CZ 3.38Å; H195-Y310 PolarHBondContact CE1-OH 3.46Å; H195-Y310 AromaticContact CG-CD1 3.57Å; H195-Y310 AromaticContact CG-CD2 3.91Å; H195-Y310 AromaticContact CG-CE1 3.54Å; H195-Y310 AromaticContact CG-CE2 3.87Å; H195-Y310 AromaticContact CG-CG 3.76Å; H195-Y310 AromaticContact CG-CZ 3.69Å; H195-Y310 AromaticContact ND1-CE1 3.48Å; H195-Y310 WeakPolarHBondContact ND1-CE1 3.44Å; H195-Y310 AromaticContact ND1-CZ 3.47Å; H195-Y310 AromaticContact NE2-CD2 3.82Å; H195-Y310 AromaticContact NE2-CE2 3.32Å; H195-Y310 VanDerWaalsContact NE2-CE2 3.32Å; H195-Y310 WeakPolarHBondContact NE2-CE2 3.22Å; H195-Y310 AromaticContact NE2-CZ 3.56Å
196S94.1Very high93.4Very high13 Ų1324.4 Ų24.49%0.09113%0.128CC..EExtended strand (participates in β ladder)trans-132.9148.9168.798.60000111.7F190 N253F190-S196 CarbonylContact O-C 3.59Å; F190-S196 WeakPolarHBondContact O-CA 3.4Å; S196-N253 PolarHBondContact OG-OD1 3.15Å
197C92.4Very high93.3Very high40 Ų4024.5 Ų24.527%0.2713%0.128SC..EExtended strand (participates in β ladder)trans-142.5141.7178.9176.40000109.5L189 F190L189-C197 CarbonylContact C-O 3.54Å; L189-C197 WeakPolarHBondContact CA-O 3.22Å; F190-C197 PolarHBondContact N-O 3Å; F190-C197 PolarHBondContact O-N 3.42Å
198I92.7Very high93.2Very high39 Ų3929.2 Ų29.220%0.215%0.153CC..EExtended strand (participates in β ladder)trans-114.1134.5179.6-165.4165.1000110.9L187 K188 Y247 F252L187-I198 HydrophobicContact CB-CD1 3.94Å; L187-I198 HydrophobicContact CB-CG1 4.13Å; L187-I198 HydrophobicContact CD1-CD1 4.03Å; L187-I198 HydrophobicContact CG-CD1 4.48Å; K188-I198 CarbonylContact O-C 3.41Å; K188-I198 WeakPolarHBondContact O-CA 3.25Å; I198-Y247 HydrophobicContact CD1-CD1 4.36Å; I198-Y247 HydrophobicContact CD1-CD2 4.31Å; I198-Y247 HydrophobicContact CD1-CG 4.01Å; I198-Y247 HydrophobicContact CG1-CD2 4.47Å; I198-Y247 HydrophobicContact CG2-CD2 3.8Å; I198-Y247 HydrophobicContact CG2-CG 4.2Å; I198-F252 HydrophobicContact CD1-CD1 4Å; I198-F252 HydrophobicContact CD1-CD2 3.49Å; I198-F252 VanDerWaalsContact CD1-CD2 3.49Å; I198-F252 HydrophobicContact CD1-CE1 3.91Å; I198-F252 HydrophobicContact CD1-CE2 3.43Å; I198-F252 VanDerWaalsContact CD1-CE2 3.43Å; I198-F252 HydrophobicContact CD1-CG 3.81Å; I198-F252 HydrophobicContact CD1-CZ 3.63Å
199T90.1Very high92.8Very high24 Ų2434.8 Ų34.815%0.14718%0.178CC..EExtended strand (participates in β ladder)trans-132144.7174.967.70000110.9L187 K188 F190 N303L187-T199 CarbonylContact C-O 3.51Å; K188-T199 PolarHBondContact N-O 3.36Å; K188-T199 PolarHBondContact O-N 3.25Å; F190-T199 HydrophobicContact CE2-CG2 4.4Å; T199-N303 HydrophobicContact CG2-CB 3.69Å
200E89.1Confident92.4Very high39 Ų3936.6 Ų36.618%0.18219%0.19CC..EExtended strand (participates in β ladder)trans-96.3136.6176.6-164.4-168.785.900110.6K185 V186 L187 F238 T243 Y247K185-E200 HydrophobicContact CB-CG 4.22Å; K185-E200 WeakPolarHBondContact CD-OE2 3.36Å; K185-E200 HydrophobicContact CG-CG 4.31Å; K185-E200 VanDerWaalsContact NZ-CD 3.27Å; K185-E200 IonicContact NZ-OE1 2.8Å; K185-E200 PolarHBondContact NZ-OE1 3.34Å; K185-E200 IonicContact NZ-OE2 2.68Å; K185-E200 PolarHBondContact NZ-OE2 3.3Å; K185-E200 VanDerWaalsContact NZ-OE2 3.1Å; V186-E200 CarbonylContact O-C 3.32Å; V186-E200 WeakPolarHBondContact O-CA 3.3Å; L187-E200 HydrophobicContact CD2-CB 4.25Å; L187-E200 HydrophobicContact CD2-CG 3.97Å; E200-F238 HydrophobicContact CG-CE1 4.47Å; E200-F238 HydrophobicContact CG-CZ 3.96Å; E200-F238 VanDerWaalsContact OE1-CZ 3.31Å; E200-F238 WeakPolarHBondContact OE1-CZ 3.44Å; E200-T243 PolarHBondContact OE1-OG1 3.13Å; E200-T243 PolarHBondContact OE2-OG1 3.25Å; E200-Y247 PolarHBondContact OE2-OH 2.88Å
201V89.5Confident91.9Very high1 Ų141.2 Ų41.21%0.00622%0.219CC..EExtended strand (participates in β ladder)trans-133.6159.7174.1-54.60000111.4V186 K188 D226 F238V186-V201 HydrophobicContact CB-CG2 3.94Å; V186-V201 HydrophobicContact CG1-CG2 4.45Å; V186-V201 PolarHBondContact N-O 3.42Å; V186-V201 PolarHBondContact O-N 2.96Å; K188-V201 HydrophobicContact CD-CG1 4.01Å; K188-V201 HydrophobicContact CD-CG2 3.94Å; K188-V201 HydrophobicContact CG-CG1 4.49Å; K188-V201 HydrophobicContact CG-CG2 4.13Å; V201-D226 WeakPolarHBondContact CG1-OD1 3.45Å; V201-F238 WeakPolarHBondContact O-CZ 3.5Å
202P90.5Very high91.3Very high11 Ų1148.3 Ų48.37%0.07126%0.257CS..EExtended strand (participates in β ladder)trans-54.5153.3174.3-26.234.1000113.6G184 V223 S224 F238G184-P202 CarbonylContact O-C 3.56Å; P202-V223 CarbonylContact C-O 3.58Å; P202-V223 VanDerWaalsContact O-O 3.14Å; P202-S224 WeakPolarHBondContact O-CA 3.49Å; P202-S224 WeakPolarHBondContact O-CB 3.3Å; P202-S224 PolarHBondContact O-OG 3.25Å; P202-F238 HydrophobicContact CB-CD2 4.08Å; P202-F238 HydrophobicContact CB-CE2 3.93Å; P202-F238 HydrophobicContact CG-CD1 4.25Å; P202-F238 HydrophobicContact CG-CD2 3.68Å; P202-F238 HydrophobicContact CG-CE1 4.23Å; P202-F238 HydrophobicContact CG-CE2 3.72Å; P202-F238 HydrophobicContact CG-CG 4Å; P202-F238 HydrophobicContact CG-CZ 4Å
203S92.2Very high91Very high4 Ų452.5 Ų52.53%0.02827%0.273CS..  trans-141.7173.7174.2-160.60000110.8H182 G184 V186 S233H182-S203 VanDerWaalsContact NE2-CB 3.26Å; H182-S203 WeakPolarHBondContact NE2-CB 3.36Å; H182-S203 PolarHBondContact NE2-OG 3.18Å; G184-S203 PolarHBondContact O-N 3.37Å; V186-S203 VanDerWaalsContact CG2-OG 3.23Å; V186-S203 WeakPolarHBondContact CG2-OG 3.3Å; S203-S233 VanDerWaalsContact O-CA 3.3Å; S203-S233 WeakPolarHBondContact O-CA 3.27Å; S203-S233 WeakPolarHBondContact O-CB 3.16Å; S203-S233 PolarHBondContact O-OG 2.94Å
204I92.1Very high90.7Very high9 Ų957.4 Ų57.45%0.04630%0.302CS..BIsolated β-bridgetrans-64.5139.7171.8-168140.5000110.8I160 F179 H182 G184 F218 V223 L232I160-I204 HydrophobicContact CD1-CD1 3.32Å; I160-I204 HydrophobicContact CD1-CG1 3.91Å; I160-I204 HydrophobicContact CD1-CG2 4.27Å; I160-I204 HydrophobicContact CG1-CD1 4.48Å; F179-I204 HydrophobicContact CE2-CG2 3.87Å; F179-I204 HydrophobicContact CZ-CG2 4.31Å; H182-I204 PolarHBondContact NE2-O 3.02Å; G184-I204 WeakPolarHBondContact CA-O 3.27Å; I204-F218 HydrophobicContact CD1-CD1 4.08Å; I204-F218 HydrophobicContact CD1-CE1 3.6Å; I204-F218 HydrophobicContact CD1-CZ 3.96Å; I204-V223 HydrophobicContact CB-CG1 4.14Å; I204-L232 WeakPolarHBondContact CA-O 3.46Å; I204-L232 HydrophobicContact CD1-CB 4.03Å; I204-L232 HydrophobicContact CD1-CD1 4.2Å; I204-L232 HydrophobicContact CG1-CB 4.28Å
205K91Very high90.8Very high71 Ų7152.8 Ų52.831%0.30928%0.278SS..PPolyproline II helixtrans-65.2169.3178.168.5-168.9175.4-164.60112.9H207 P231 L232 E234K205-H207 PolarHBondContact O-CD2 2.92Å; K205-P231 PolarHBondContact NZ-O 3.11Å; K205-L232 WeakPolarHBondContact CG-O 3.22Å; K205-L232 PolarHBondContact N-O 3.35Å; K205-E234 HydrophobicContact CB-CG 3.71Å; K205-E234 WeakPolarHBondContact CB-OE1 3.44Å
206N92.2Very high90.8Very high45 Ų4551.4 Ų51.424%0.24127%0.273CS..PPolyproline II helixtrans-64.7142.6176.5-67.6-30.1000111.2K181 H182 N183K181-N206 WeakPolarHBondContact CA-OD1 3.22Å; K181-N206 HydrophobicContact CB-CB 4.44Å; K181-N206 VanDerWaalsContact CB-OD1 3.32Å; K181-N206 WeakPolarHBondContact CB-OD1 3.3Å; K181-N206 HydrophobicContact CD-CB 4.31Å; K181-N206 HydrophobicContact CG-CB 4.12Å; H182-N206 PolarHBondContact N-OD1 2.83Å; N183-N206 PolarHBondContact N-OD1 2.9Å; N183-N206 VanDerWaalsContact N-OD1 3.08Å; N183-N206 PolarHBondContact OD1-ND2 3.34Å
207H92Very high90.8Very high3 Ų356.3 Ų56.31%0.01429%0.292CS..  trans-132.7139.5175.8-71.2-83.7000111.4P141 F162 F179 K181 K205 R213 I216P141-H207 HydrophobicContact CG-CB 4.26Å; F162-H207 HydrophobicContact CE1-CB 3.84Å; F162-H207 HydrophobicContact CZ-CB 4.42Å; F162-H207 AromaticContact CZ-ND1 3.89Å; F179-H207 HydrophobicContact CE1-CB 4.24Å; F179-H207 HydrophobicContact CZ-CB 4.31Å; F179-H207 AromaticContact CZ-CD2 3.99Å; K181-H207 WeakPolarHBondContact CE-O 3.49Å; K205-H207 PolarHBondContact O-CD2 2.92Å; H207-R213 PolarHBondContact CE1-NH2 3.41Å; H207-R213 VanDerWaalsContact ND1-CZ 3.31Å; H207-R213 PolarHBondContact ND1-NH1 3Å; H207-R213 PolarHBondContact ND1-NH2 2.83Å; H207-I216 WeakPolarHBondContact CE1-CD1 3.22Å
208D89.9Confident90.9Very high103 Ų10355.8 Ų55.855%0.55129%0.286SS*.  trans-95.3161.3173.2-71.1-65.2000112F162 K181F162-D208 WeakPolarHBondContact CD1-O 3.47Å; K181-D208 WeakPolarHBondContact CE-OD1 3.17Å; K181-D208 IonicContact NZ-OD1 2.63Å; K181-D208 PolarHBondContact NZ-OD1 2.91Å; K181-D208 IonicContact NZ-OD2 2.99Å
209K86Confident90.8Very high148 Ų14855.5 Ų55.564%0.64328%0.283SS*.  trans-58.5139.6167.7-176.5176.4179.1-178.30109.1
210S89.1Confident90.6Very high38 Ų3855.4 Ų55.427%0.26628%0.284SS..  trans-148.4132.1177.81790000110.5F162 N163 R213F162-S210 WeakPolarHBondContact CB-O 3.28Å; N163-S210 PolarHBondContact ND2-O 2.75Å; S210-R213 VanDerWaalsContact OG-CB 3.29Å; S210-R213 WeakPolarHBondContact OG-CB 3.27Å; S210-R213 PolarHBondContact OG-N 3.49Å
211V84.5Confident90.4Very high109 Ų10956.5 Ų56.566%0.66129%0.289SS*.SBendtrans-75.6-31.8-178.9-176.60000111.4N163N163-V211 PolarHBondContact ND2-O 2.85Å
212D86Confident90.1Very high150 Ų15059.8 Ų59.880%0.80231%0.312SS*.SBendtrans-108.1-1.7-170.8-53-42.8000113.7
213R90.9Very high89.9Confident91 Ų9159.3 Ų59.334%0.34331%0.308SS..PPolyproline II helixtrans-80.6129.1-177.1-170.2174-175.1159.714111.4F162 N163 H207 S210F162-R213 HydrophobicContact CB-CB 4.19Å; F162-R213 HydrophobicContact CD2-CB 3.91Å; F162-R213 HydrophobicContact CD2-CG 3.59Å; F162-R213 VanDerWaalsContact CE2-CD 3.49Å; F162-R213 HydrophobicContact CE2-CG 3.77Å; F162-R213 HydrophobicContact CG-CB 3.97Å; F162-R213 HydrophobicContact CG-CG 4.05Å; F162-R213 HydrophobicContact CZ-CG 4.36Å; N163-R213 PolarHBondContact ND2-O 2.75Å; N163-R213 VanDerWaalsContact ND2-O 3.13Å; H207-R213 PolarHBondContact CE1-NH2 3.41Å; H207-R213 VanDerWaalsContact ND1-CZ 3.31Å; H207-R213 PolarHBondContact ND1-NH1 3Å; H207-R213 PolarHBondContact ND1-NH2 2.83Å; S210-R213 VanDerWaalsContact OG-CB 3.29Å; S210-R213 WeakPolarHBondContact OG-CB 3.27Å; S210-R213 PolarHBondContact OG-N 3.49Å
214T92.4Very high89.4Confident106 Ų10660 Ų6065%0.6531%0.313SS*.PPolyproline II helixtrans-70.515317154.90000111.4F162F162-T214 WeakPolarHBondContact CD2-O 3.23Å; F162-T214 WeakPolarHBondContact CE2-O 3.38Å
215P95.3Very high88.8Confident14 Ų1464 Ų649%0.09133%0.33CS..PPolyproline II helixtrans-58.4144.5176.4-25.134.6000113I160 V161 G166 H169 F217I160-P215 CarbonylContact O-C 3.56Å; I160-P215 WeakPolarHBondContact O-CA 3.4Å; V161-P215 HydrophobicContact CG2-CB 4.14Å; V161-P215 HydrophobicContact CG2-CG 4.25Å; G166-P215 VanDerWaalsContact CA-CG 3.47Å; G166-P215 WeakPolarHBondContact O-CG 3.43Å; H169-P215 HydrophobicContact CB-CG 4.4Å; P215-F217 HydrophobicContact CB-CD2 4.36Å; P215-F217 HydrophobicContact CB-CE2 3.67Å; P215-F217 HydrophobicContact CB-CZ 3.95Å; P215-F217 HydrophobicContact CG-CE2 4.42Å
216I95.3Very high88Confident22 Ų2263.6 Ų63.611%0.11333%0.331CS..EExtended strand (participates in β ladder)trans-94.2123.3170.5-62.4167.9000107.9A159 I160 F162 H207 F218 L232A159-I216 CarbonylContact C-O 3.54Å; A159-I216 WeakPolarHBondContact CA-O 3.32Å; I160-I216 HydrophobicContact CB-CB 4.39Å; I160-I216 PolarHBondContact N-O 3.25Å; I160-I216 PolarHBondContact O-N 3.11Å; F162-I216 HydrophobicContact CE2-CD1 4.04Å; F162-I216 HydrophobicContact CE2-CG1 3.96Å; F162-I216 HydrophobicContact CZ-CD1 3.75Å; F162-I216 HydrophobicContact CZ-CG1 4.19Å; H207-I216 WeakPolarHBondContact CE1-CD1 3.22Å; I216-F218 HydrophobicContact CG2-CD1 4.14Å; I216-L232 HydrophobicContact CD1-CD2 4.45Å; I216-L232 HydrophobicContact CG2-CD1 3.8Å; I216-L232 HydrophobicContact CG2-CD2 3.68Å; I216-L232 HydrophobicContact CG2-CG 4.42Å
217F94.2Very high87.1Confident115 Ų11565.1 Ų65.150%0.50436%0.358SS..EExtended strand (participates in β ladder)trans-106.6132.7172.6-64.4-87.7000110.1I158 A159 H169 L170 P215I158-F217 WeakPolarHBondContact O-CA 3.27Å; A159-F217 HydrophobicContact CB-CD1 3.61Å; A159-F217 HydrophobicContact CB-CE1 3.53Å; A159-F217 HydrophobicContact CB-CG 4.45Å; A159-F217 HydrophobicContact CB-CZ 4.3Å; H169-F217 HydrophobicContact CB-CE2 4.21Å; H169-F217 HydrophobicContact CB-CZ 3.73Å; L170-F217 HydrophobicContact CD2-CE1 4.29Å; P215-F217 HydrophobicContact CB-CD2 4.36Å; P215-F217 HydrophobicContact CB-CE2 3.67Å; P215-F217 HydrophobicContact CB-CZ 3.95Å; P215-F217 HydrophobicContact CG-CE2 4.42Å
218F93.5Very high86.3Confident30 Ų3066.4 Ų66.413%0.13237%0.367CS..EExtended strand (participates in β ladder)trans-150.7163175.865.3-82.6000111.6I158 I160 I204 I216 V223 L232I158-F218 HydrophobicContact CB-CD1 4.41Å; I158-F218 HydrophobicContact CB-CD2 4.42Å; I158-F218 HydrophobicContact CB-CE1 3.95Å; I158-F218 HydrophobicContact CB-CE2 3.98Å; I158-F218 HydrophobicContact CB-CZ 3.73Å; I158-F218 HydrophobicContact CD1-CE2 4.1Å; I158-F218 HydrophobicContact CD1-CZ 4.23Å; I158-F218 HydrophobicContact CG1-CE2 4.48Å; I158-F218 HydrophobicContact CG2-CE1 3.67Å; I158-F218 HydrophobicContact CG2-CE2 4.25Å; I158-F218 HydrophobicContact CG2-CZ 3.52Å; I158-F218 PolarHBondContact N-O 2.65Å; I158-F218 PolarHBondContact O-N 2.72Å; I160-F218 HydrophobicContact CD1-CE1 4.16Å; I160-F218 HydrophobicContact CG1-CE1 4.1Å; I204-F218 HydrophobicContact CD1-CD1 4.08Å; I204-F218 HydrophobicContact CD1-CE1 3.6Å; I204-F218 HydrophobicContact CD1-CZ 3.96Å; I216-F218 HydrophobicContact CG2-CD1 4.14Å; F218-V223 HydrophobicContact CB-CG2 4.19Å; F218-V223 HydrophobicContact CD2-CB 3.98Å; F218-V223 HydrophobicContact CD2-CG2 3.4Å; F218-V223 HydrophobicContact CE2-CB 4.11Å; F218-V223 HydrophobicContact CE2-CG1 4.45Å; F218-V223 HydrophobicContact CE2-CG2 3.99Å; F218-V223 HydrophobicContact CG-CG2 4.01Å; F218-L232 HydrophobicContact CB-CD1 3.55Å; F218-L232 HydrophobicContact CD1-CD1 4.05Å; F218-L232 HydrophobicContact CG-CD1 3.88Å
219H90.6Very high85.6Confident32 Ų3269.5 Ų69.515%0.14838%0.378CS..EExtended strand (participates in β ladder)trans-93.1127.4170.4-162.1-85.9000108.9D153 H156 H221 S222D153-H219 PolarHBondContact O-NE2 2.81Å; D153-H219 IonicContact OD1-CE1 3.56Å; D153-H219 IonicContact OD1-NE2 2.71Å; D153-H219 PolarHBondContact OD1-NE2 2.83Å; D153-H219 VanDerWaalsContact OD1-NE2 3.1Å; D153-H219 IonicContact OD2-CD2 3.66Å; D153-H219 IonicContact OD2-NE2 3.1Å; H156-H219 WeakPolarHBondContact CB-CE1 3.12Å; H156-H219 VanDerWaalsContact CB-NE2 3.28Å; H156-H219 WeakPolarHBondContact CB-NE2 3.28Å; H219-H221 AromaticContact CE1-CD2 3.5Å; H219-H221 PolarHBondContact CE1-CD2 2.92Å; H219-H221 VanDerWaalsContact CE1-CD2 3.5Å; H219-H221 AromaticContact CE1-CG 3.75Å; H219-H221 WeakPolarHBondContact ND1-CB 3.18Å; H219-H221 AromaticContact ND1-CG 3.84Å; H219-H221 PolarHBondContact ND1-N 2.97Å; H219-H221 PolarHBondContact O-N 3.46Å; H219-H221 VanDerWaalsContact O-N 3.16Å; H219-S222 WeakPolarHBondContact O-CB 3.4Å; H219-S222 PolarHBondContact O-N 3.01Å
220S87.1Confident85.4Confident22 Ų2263.5 Ų63.515%0.15436%0.355CS..G310 helixtrans-53.2-40.6-17756.60000112.6H156 S222 V223 S224H156-S220 WeakPolarHBondContact CB-OG 3.41Å; H156-S220 PolarHBondContact O-N 3.38Å; H156-S220 PolarHBondContact O-OG 2.74Å; S220-S222 PolarHBondContact O-N 2.95Å; S220-V223 PolarHBondContact O-N 2.76Å; S220-V223 VanDerWaalsContact O-N 3.16Å; S220-S224 PolarHBondContact O-N 2.71Å
221H83.7Confident85.1Confident63 Ų6367.3 Ų67.329%0.29238%0.379SS..G310 helixtrans-65.7-17.6177.7-63-23.2000115.1H156 H219 K225 C228H156-H221 AromaticContact CD2-NE2 3.81Å; H156-H221 AromaticContact CE1-NE2 4Å; H156-H221 AromaticContact CG-NE2 3.96Å; H156-H221 AromaticContact ND1-CE1 3.96Å; H156-H221 AromaticContact NE2-NE2 3.86Å; H219-H221 AromaticContact CE1-CD2 3.5Å; H219-H221 PolarHBondContact CE1-CD2 2.92Å; H219-H221 VanDerWaalsContact CE1-CD2 3.5Å; H219-H221 AromaticContact CE1-CG 3.75Å; H219-H221 WeakPolarHBondContact ND1-CB 3.18Å; H219-H221 AromaticContact ND1-CG 3.84Å; H219-H221 PolarHBondContact ND1-N 2.97Å; H219-H221 PolarHBondContact O-N 3.46Å; H219-H221 VanDerWaalsContact O-N 3.16Å; H221-K225 HydrophobicContact CB-CD 3.86Å; H221-K225 VanDerWaalsContact CB-CE 3.48Å; H221-K225 HydrophobicContact CB-CG 4.45Å; H221-K225 PolarHBondContact CD2-NZ 3.22Å; H221-K225 VanDerWaalsContact CD2-NZ 3.29Å; H221-K225 WeakPolarHBondContact ND1-CE 3.33Å; H221-K225 WeakPolarHBondContact O-CD 3.25Å; H221-C228 PolarHBondContact O-SG 2.77Å; H221-C228 VanDerWaalsContact O-SG 3.35Å
222S84.1Confident85.1Confident70 Ų7063.7 Ų63.749%0.4936%0.356SS..G310 helixtrans-90-7.2177.9-54.60000112.8H219 S220H219-S222 WeakPolarHBondContact O-CB 3.4Å; H219-S222 PolarHBondContact O-N 3.01Å; S220-S222 PolarHBondContact O-N 2.95Å
223V85.5Confident84.9Confident0 Ų057.2 Ų57.20%032%0.322CS..THydrogen-bonded Turntrans-120-36.8-177.3179.50000111.4P202 I204 F218 S220 L232P202-V223 CarbonylContact C-O 3.58Å; P202-V223 VanDerWaalsContact O-O 3.14Å; I204-V223 HydrophobicContact CB-CG1 4.14Å; F218-V223 HydrophobicContact CB-CG2 4.19Å; F218-V223 HydrophobicContact CD2-CB 3.98Å; F218-V223 HydrophobicContact CD2-CG2 3.4Å; F218-V223 HydrophobicContact CE2-CB 4.11Å; F218-V223 HydrophobicContact CE2-CG1 4.45Å; F218-V223 HydrophobicContact CE2-CG2 3.99Å; F218-V223 HydrophobicContact CG-CG2 4.01Å; S220-V223 PolarHBondContact O-N 2.76Å; S220-V223 VanDerWaalsContact O-N 3.16Å; V223-L232 HydrophobicContact CG2-CB 4.41Å; V223-L232 HydrophobicContact CG2-CD1 4.14Å
224S81.9Confident83.8Confident18 Ų1856.1 Ų56.113%0.12632%0.321CS..SBendtrans-123.855-170.8-56.70000114.3K188 P202 S220K188-S224 WeakPolarHBondContact CE-O 3.47Å; P202-S224 WeakPolarHBondContact O-CA 3.49Å; P202-S224 WeakPolarHBondContact O-CB 3.3Å; P202-S224 PolarHBondContact O-OG 3.25Å; S220-S224 PolarHBondContact O-N 2.71Å
225K79.4Confident82.3Confident94 Ų9457.6 Ų57.641%0.40932%0.324SS..SBendtrans-133.8159.3169.9-78.5-173.1174.7171.40110.7H221 G227 C228H221-K225 HydrophobicContact CB-CD 3.86Å; H221-K225 VanDerWaalsContact CB-CE 3.48Å; H221-K225 HydrophobicContact CB-CG 4.45Å; H221-K225 PolarHBondContact CD2-NZ 3.22Å; H221-K225 VanDerWaalsContact CD2-NZ 3.29Å; H221-K225 WeakPolarHBondContact ND1-CE 3.33Å; H221-K225 WeakPolarHBondContact O-CD 3.25Å; K225-G227 PolarHBondContact O-N 3.15Å; K225-C228 VanDerWaalsContact O-CB 3.3Å; K225-C228 WeakPolarHBondContact O-CB 3.1Å; K225-C228 PolarHBondContact O-N 2.9Å; K225-C228 VanDerWaalsContact O-N 3.11Å
226D74Confident80.5Confident62 Ų6261.5 Ų61.533%0.33235%0.352SS..THydrogen-bonded Turntrans-55.4132.7175.3-50.7-54.3000111.1V201 C228 N303V201-D226 WeakPolarHBondContact CG1-OD1 3.45Å; D226-C228 PolarHBondContact O-N 3.31Å; D226-N303 PolarHBondContact OD1-ND2 3.04Å; D226-N303 PolarHBondContact OD2-ND2 3.37Å; D226-N303 PolarHBondContact OD2-OD1 2.9Å
227G73.3Confident78.4Confident78 Ų7861.2 Ų61.280%0.80435%0.351SS*.THydrogen-bonded Turntrans73.62.6179.600000115K225 Q229K225-G227 PolarHBondContact O-N 3.15Å; G227-Q229 PolarHBondContact O-N 3.29Å
228C76.5Confident76.4Confident30 Ų3059.3 Ų59.320%0.20334%0.343CS..  trans-69.8127.1175.5-78.40000111.5H221 K225 D226H221-C228 PolarHBondContact O-SG 2.77Å; H221-C228 VanDerWaalsContact O-SG 3.35Å; K225-C228 VanDerWaalsContact O-CB 3.3Å; K225-C228 WeakPolarHBondContact O-CB 3.1Å; K225-C228 PolarHBondContact O-N 2.9Å; K225-C228 VanDerWaalsContact O-N 3.11Å; D226-C228 PolarHBondContact O-N 3.31Å
229Q74.6Confident74.4Confident168 Ų16861.4 Ų61.479%0.78536%0.362SS*.  trans-115.6117.5165.5-66.1-176.8-12.300107.9G227G227-Q229 PolarHBondContact O-N 3.29Å
230S81.4Confident72.3Confident21 Ų2168.4 Ų68.415%0.14740%0.4CS..  trans-129.3144.6179.1175.40000109.3L232 S233S230-L232 PolarHBondContact O-N 3.4Å; S230-L232 WeakPolarHBondContact OG-CB 3.34Å; S230-L232 PolarHBondContact OG-N 3.11Å; S230-S233 PolarHBondContact O-N 3.39Å
231P82Confident70.2Confident118 Ų11875.5 Ų75.577%0.76643%0.428SS*.THydrogen-bonded Turntrans-58.4-16.9170.2-22.733.4000113.8K205K205-P231 PolarHBondContact NZ-O 3.11Å
232L85.3Confident68.1Low34 Ų3480.8 Ų80.818%0.17845%0.453CS..THydrogen-bonded Turntrans-81.4-20.9175.3-59.5179.9000112.8I204 K205 I216 F218 V223 S230I204-L232 WeakPolarHBondContact CA-O 3.46Å; I204-L232 HydrophobicContact CD1-CB 4.03Å; I204-L232 HydrophobicContact CD1-CD1 4.2Å; I204-L232 HydrophobicContact CG1-CB 4.28Å; K205-L232 WeakPolarHBondContact CG-O 3.22Å; K205-L232 PolarHBondContact N-O 3.35Å; I216-L232 HydrophobicContact CD1-CD2 4.45Å; I216-L232 HydrophobicContact CG2-CD1 3.8Å; I216-L232 HydrophobicContact CG2-CD2 3.68Å; I216-L232 HydrophobicContact CG2-CG 4.42Å; F218-L232 HydrophobicContact CB-CD1 3.55Å; F218-L232 HydrophobicContact CD1-CD1 4.05Å; F218-L232 HydrophobicContact CG-CD1 3.88Å; V223-L232 HydrophobicContact CG2-CB 4.41Å; V223-L232 HydrophobicContact CG2-CD1 4.14Å; S230-L232 PolarHBondContact O-N 3.4Å; S230-L232 WeakPolarHBondContact OG-CB 3.34Å; S230-L232 PolarHBondContact OG-N 3.11Å
233S81.9Confident66.1Low13 Ų1380.2 Ų80.29%0.09145%0.447CS..BIsolated β-bridgetrans-90.8149.3176.3-51.60000110.3S203 S230 L235S203-S233 VanDerWaalsContact O-CA 3.3Å; S203-S233 WeakPolarHBondContact O-CA 3.27Å; S203-S233 WeakPolarHBondContact O-CB 3.16Å; S203-S233 PolarHBondContact O-OG 2.94Å; S230-S233 PolarHBondContact O-N 3.39Å; S233-L235 PolarHBondContact O-N 3.29Å
234E68.8Low64.1Low68 Ų6885.9 Ų85.932%0.31848%0.481SS..  trans-76.4114.2169.4-89.5169.2-140.700109.1K205 S236 S237K205-E234 HydrophobicContact CB-CG 3.71Å; K205-E234 WeakPolarHBondContact CB-OE1 3.44Å; E234-S236 PolarHBondContact O-N 2.63Å; E234-S237 WeakPolarHBondContact CB-OG 3.5Å; E234-S237 PolarHBondContact O-N 2.69Å; E234-S237 VanDerWaalsContact O-N 3.11Å; E234-S237 PolarHBondContact O-OG 3Å
235L60.6Low62.6Low137 Ų13788.7 Ų88.772%0.71750%0.498SS*.G310 helixtrans-57.3-31.3177.8-79.9152000112.4S233 S237S233-L235 PolarHBondContact O-N 3.29Å; L235-S237 VanDerWaalsContact C-N 3.25Å; L235-S237 PolarHBondContact O-N 3.47Å
236S56.2Low61.9Low97 Ų9790.1 Ų90.168%0.67852%0.517SS*.G310 helixtrans-70.3-16.4179.346.90000114.3E234 F238E234-S236 PolarHBondContact O-N 2.63Å; S236-F238 VanDerWaalsContact C-N 3.27Å; S236-F238 PolarHBondContact O-N 3.39Å
237S52.5Low62Low15 Ų1589.5 Ų89.511%0.10551%0.51CS..G310 helixtrans-74.5-18.8-174.4-15.10000113.5K185 E234 L235K185-S237 VanDerWaalsContact CE-O 3.27Å; K185-S237 WeakPolarHBondContact CE-O 3.25Å; K185-S237 PolarHBondContact NZ-O 3.19Å; E234-S237 WeakPolarHBondContact CB-OG 3.5Å; E234-S237 PolarHBondContact O-N 2.69Å; E234-S237 VanDerWaalsContact O-N 3.11Å; E234-S237 PolarHBondContact O-OG 3Å; L235-S237 VanDerWaalsContact C-N 3.25Å; L235-S237 PolarHBondContact O-N 3.47Å
238F52.8Low62.5Low76 Ų7689.7 Ų89.733%0.33349%0.493SS..G310 helixtrans-130.456.3-175.4-77.3-94.8000110.7K185 E200 V201 P202 S236K185-F238 HydrophobicContact CG-CE2 3.89Å; K185-F238 HydrophobicContact CG-CZ 4.24Å; E200-F238 HydrophobicContact CG-CE1 4.47Å; E200-F238 HydrophobicContact CG-CZ 3.96Å; E200-F238 VanDerWaalsContact OE1-CZ 3.31Å; E200-F238 WeakPolarHBondContact OE1-CZ 3.44Å; V201-F238 WeakPolarHBondContact O-CZ 3.5Å; P202-F238 HydrophobicContact CB-CD2 4.08Å; P202-F238 HydrophobicContact CB-CE2 3.93Å; P202-F238 HydrophobicContact CG-CD1 4.25Å; P202-F238 HydrophobicContact CG-CD2 3.68Å; P202-F238 HydrophobicContact CG-CE1 4.23Å; P202-F238 HydrophobicContact CG-CE2 3.72Å; P202-F238 HydrophobicContact CG-CG 4Å; P202-F238 HydrophobicContact CG-CZ 4Å; S236-F238 VanDerWaalsContact C-N 3.27Å; S236-F238 PolarHBondContact O-N 3.39Å
239S49.5Very low63.1Low74 Ų7494.5 Ų94.552%0.51751%0.512SS..  trans-65.4136.7152.362.10000107.5K241S239-K241 CarbonylContact O-C 3.59Å; S239-K241 PolarHBondContact O-N 3.5Å
240D47.6Very low64Low179 Ų17989.9 Ų89.996%0.95750%0.499SS*.SBendtrans-48.34.8-175.9-79.1-38.3000118Q242D240-Q242 PolarHBondContact O-N 3.05Å
241K42.4Very low64.6Low170 Ų17089.3 Ų89.374%0.73949%0.494SS*.SBendtrans-73.3104.4161.8-60.9-177.4-179.2-178.20107.2S239 T243S239-K241 CarbonylContact O-C 3.59Å; S239-K241 PolarHBondContact O-N 3.5Å; K241-T243 VanDerWaalsContact C-N 3.31Å; K241-T243 PolarHBondContact O-N 3.26Å
242Q40.4Very low65.2Low174 Ų17483.8 Ų83.881%0.81346%0.458SS*.  trans-38.5106.7151.6-76.8175.74.500106.1D240 T244D240-Q242 PolarHBondContact O-N 3.05Å; Q242-T244 HydrophobicContact CB-CG2 4.49Å; Q242-T244 PolarHBondContact O-N 3.35Å
243T41.5Very low65.7Low59 Ų5984.9 Ų84.936%0.36246%0.464SS..  trans-6894.2173.2300000105.3K185 E200 K241 T245K185-T243 PolarHBondContact NZ-OG1 3.39Å; E200-T243 PolarHBondContact OE1-OG1 3.13Å; E200-T243 PolarHBondContact OE2-OG1 3.25Å; K241-T243 VanDerWaalsContact C-N 3.31Å; K241-T243 PolarHBondContact O-N 3.26Å; T243-T245 PolarHBondContact O-N 2.81Å
244T43.6Very low66.4Low119 Ų11988.5 Ų88.573%0.7348%0.478SS*.  trans-68.838.6175.1490000110.8Q242 P246Q242-T244 HydrophobicContact CB-CG2 4.49Å; Q242-T244 PolarHBondContact O-N 3.35Å; T244-P246 WeakPolarHBondContact O-CD 3.26Å
245T50.9Low67.8Low77 Ų7785.2 Ų85.247%0.47246%0.463SS..  trans-65.8108.9161.3-26.10000103.9T243 Y247T243-T245 PolarHBondContact O-N 2.81Å; T245-Y247 VanDerWaalsContact C-N 3.35Å; T245-Y247 PolarHBondContact O-N 3.28Å
246P64.9Low69.6Low123 Ų12379 Ų7980%0.79943%0.43SS*.  trans-66.3106.3178.913.8-3.7000105.3T244T244-P246 WeakPolarHBondContact O-CD 3.26Å
247Y75.9Confident71.6Confident49 Ų4978.9 Ų78.919%0.19242%0.419CS..  trans-56.3143.6170.7-68.9-59.1000108.5L187 I198 E200 T245 E249 F252L187-Y247 HydrophobicContact CD1-CD1 3.74Å; L187-Y247 HydrophobicContact CD1-CE1 3.49Å; L187-Y247 VanDerWaalsContact CD1-CE1 3.49Å; L187-Y247 HydrophobicContact CD2-CD1 4.28Å; L187-Y247 HydrophobicContact CD2-CE1 3.38Å; L187-Y247 HydrophobicContact CD2-CE2 4.09Å; L187-Y247 WeakPolarHBondContact CD2-OH 3.33Å; L187-Y247 HydrophobicContact CG-CE1 4.09Å; I198-Y247 HydrophobicContact CD1-CD1 4.36Å; I198-Y247 HydrophobicContact CD1-CD2 4.31Å; I198-Y247 HydrophobicContact CD1-CG 4.01Å; I198-Y247 HydrophobicContact CG1-CD2 4.47Å; I198-Y247 HydrophobicContact CG2-CD2 3.8Å; I198-Y247 HydrophobicContact CG2-CG 4.2Å; E200-Y247 PolarHBondContact OE2-OH 2.88Å; T245-Y247 VanDerWaalsContact C-N 3.35Å; T245-Y247 PolarHBondContact O-N 3.28Å; Y247-E249 PolarHBondContact O-N 3.39Å; Y247-F252 HydrophobicContact CD1-CE2 4.24Å; Y247-F252 HydrophobicContact CG-CE2 4.27Å
248D83.7Confident73.7Confident83 Ų8380.1 Ų80.144%0.44442%0.423SS..  trans-68.887.4173.9-174.1-16.7000108.8S250 L251 F252D248-S250 PolarHBondContact O-N 3.13Å; D248-S250 WeakPolarHBondContact OD1-CB 3.23Å; D248-S250 PolarHBondContact OD1-N 3.07Å; D248-L251 HydrophobicContact CB-CB 3.73Å; D248-L251 HydrophobicContact CB-CD2 4.43Å; D248-L251 VanDerWaalsContact CG-CB 3.42Å; D248-L251 WeakPolarHBondContact O-CB 3.37Å; D248-L251 PolarHBondContact O-N 3.42Å; D248-L251 PolarHBondContact OD1-N 3.28Å; D248-F252 WeakPolarHBondContact O-CD2 3.44Å; D248-F252 PolarHBondContact O-N 3.34Å; D248-F252 VanDerWaalsContact O-N 3.1Å
249E88.7Confident75.9Confident130 Ų13076.5 Ų76.561%0.60741%0.408SS*.Hα-helixtrans-58.4-33.9-178.2-164.9-17315300111Y247 F252 N253Y247-E249 PolarHBondContact O-N 3.39Å; E249-F252 PolarHBondContact O-N 2.87Å; E249-N253 VanDerWaalsContact O-CB 3.26Å; E249-N253 WeakPolarHBondContact O-CB 3.48Å; E249-N253 PolarHBondContact O-N 2.87Å; E249-N253 PolarHBondContact O-ND2 2.84Å
250S92.7Very high78.2Confident72 Ų7274.5 Ų74.550%0.50339%0.389SS..Hα-helixtrans-63.4-44.7175.5-170.10000111.2D248 N253 K254D248-S250 PolarHBondContact O-N 3.13Å; D248-S250 WeakPolarHBondContact OD1-CB 3.23Å; D248-S250 PolarHBondContact OD1-N 3.07Å; S250-N253 PolarHBondContact O-N 3.37Å; S250-K254 WeakPolarHBondContact O-CG 3.5Å; S250-K254 PolarHBondContact O-N 3.31Å
251L94.8Very high80.5Confident9 Ų972.3 Ų72.35%0.04737%0.371CS..Hα-helixtrans-59.8-46.8176179.267.7000112I113 E116 I117 D248 K254 L255 Y290I113-L251 HydrophobicContact CB-CD1 3.73Å; I113-L251 HydrophobicContact CG2-CD1 3.68Å; E116-L251 HydrophobicContact CB-CD1 3.83Å; E116-L251 HydrophobicContact CB-CD2 3.71Å; E116-L251 HydrophobicContact CB-CG 4.44Å; E116-L251 HydrophobicContact CG-CD1 4.26Å; E116-L251 HydrophobicContact CG-CD2 4.33Å; I117-L251 HydrophobicContact CD1-CD1 4.14Å; I117-L251 HydrophobicContact CD1-CD2 4.27Å; I117-L251 HydrophobicContact CD1-CG 3.98Å; I117-L251 HydrophobicContact CG1-CD1 4.13Å; I117-L251 HydrophobicContact CG1-CD2 4.13Å; I117-L251 HydrophobicContact CG1-CG 4.23Å; D248-L251 HydrophobicContact CB-CB 3.73Å; D248-L251 HydrophobicContact CB-CD2 4.43Å; D248-L251 VanDerWaalsContact CG-CB 3.42Å; D248-L251 WeakPolarHBondContact O-CB 3.37Å; D248-L251 PolarHBondContact O-N 3.42Å; D248-L251 PolarHBondContact OD1-N 3.28Å; L251-K254 WeakPolarHBondContact O-CB 3.4Å; L251-K254 PolarHBondContact O-N 3.12Å; L251-L255 PolarHBondContact O-N 2.94Å; L251-Y290 HydrophobicContact CD2-CD2 3.9Å; L251-Y290 HydrophobicContact CD2-CE2 3.99Å
252F95.2Very high83.1Confident2 Ų267.9 Ų67.91%0.00936%0.358CS..Hα-helixtrans-71.3-35.1-179.5-64.6-62.3000112.9L187 L189 I198 Y247 D248 E249 L255 A256 L272 Y290L187-F252 HydrophobicContact CD1-CZ 3.99Å; L189-F252 HydrophobicContact CD1-CB 4.08Å; L189-F252 HydrophobicContact CD2-CB 4.26Å; I198-F252 HydrophobicContact CD1-CD1 4Å; I198-F252 HydrophobicContact CD1-CD2 3.49Å; I198-F252 VanDerWaalsContact CD1-CD2 3.49Å; I198-F252 HydrophobicContact CD1-CE1 3.91Å; I198-F252 HydrophobicContact CD1-CE2 3.43Å; I198-F252 VanDerWaalsContact CD1-CE2 3.43Å; I198-F252 HydrophobicContact CD1-CG 3.81Å; I198-F252 HydrophobicContact CD1-CZ 3.63Å; Y247-F252 HydrophobicContact CD1-CE2 4.24Å; Y247-F252 HydrophobicContact CG-CE2 4.27Å; D248-F252 WeakPolarHBondContact O-CD2 3.44Å; D248-F252 PolarHBondContact O-N 3.34Å; D248-F252 VanDerWaalsContact O-N 3.1Å; E249-F252 PolarHBondContact O-N 2.87Å; F252-L255 WeakPolarHBondContact O-CB 3.47Å; F252-L255 PolarHBondContact O-N 3.4Å; F252-A256 WeakPolarHBondContact O-CB 3.41Å; F252-A256 PolarHBondContact O-N 3.38Å; F252-L272 HydrophobicContact CD1-CD1 4.34Å; F252-L272 HydrophobicContact CE1-CD1 4.17Å; F252-L272 HydrophobicContact CE1-CD2 4.12Å; F252-Y290 HydrophobicContact CE1-CG 4.39Å; F252-Y290 HydrophobicContact CZ-CD1 4.05Å; F252-Y290 HydrophobicContact CZ-CD2 4.23Å; F252-Y290 AromaticContact CZ-CE1 3.96Å; F252-Y290 HydrophobicContact CZ-CE1 3.96Å; F252-Y290 HydrophobicContact CZ-CE2 4.13Å; F252-Y290 HydrophobicContact CZ-CG 4.18Å; F252-Y290 AromaticContact CZ-CZ 3.98Å
253N95.6Very high85.8Confident57 Ų5760.3 Ų60.331%0.30532%0.323SS..Hα-helixtrans-63.4-40.9171.2-76.9-28.4000111.6S196 E249 S250 A256 H257S196-N253 PolarHBondContact OG-OD1 3.15Å; E249-N253 VanDerWaalsContact O-CB 3.26Å; E249-N253 WeakPolarHBondContact O-CB 3.48Å; E249-N253 PolarHBondContact O-N 2.87Å; E249-N253 PolarHBondContact O-ND2 2.84Å; S250-N253 PolarHBondContact O-N 3.37Å; N253-A256 PolarHBondContact O-N 3.35Å; N253-H257 WeakPolarHBondContact O-CB 3.46Å; N253-H257 PolarHBondContact O-N 2.98Å
254K96.6Very high88.5Confident88 Ų8864.7 Ų64.738%0.38334%0.337SS..Hα-helixtrans-61.6-45.1172.5-75.5179.8178.9-166.70111.8D112 I113 S250 L251 A256 H257 E258D112-K254 IonicContact OD2-NZ 3.14Å; D112-K254 PolarHBondContact OD2-NZ 3.46Å; I113-K254 HydrophobicContact CG2-CB 3.88Å; I113-K254 HydrophobicContact CG2-CD 3.95Å; S250-K254 WeakPolarHBondContact O-CG 3.5Å; S250-K254 PolarHBondContact O-N 3.31Å; L251-K254 WeakPolarHBondContact O-CB 3.4Å; L251-K254 PolarHBondContact O-N 3.12Å; K254-A256 PolarHBondContact O-N 3.41Å; K254-H257 PolarHBondContact O-N 3.08Å; K254-E258 WeakPolarHBondContact O-CG 3.29Å; K254-E258 PolarHBondContact O-N 2.93Å
255L97.8Very high91.1Very high0 Ų059 Ų590%030%0.302CS..Hα-helixtrans-57.5-49175.1175.163.6000111.3I108 I113 I117 L189 L251 F252 H257 E258 V259 I270 L272 I292I108-L255 HydrophobicContact CD1-CD1 3.78Å; I113-L255 HydrophobicContact CD1-CB 4Å; I113-L255 HydrophobicContact CD1-CD1 3.93Å; I117-L255 HydrophobicContact CD1-CB 4.02Å; I117-L255 HydrophobicContact CD1-CD1 4.43Å; I117-L255 HydrophobicContact CD1-CD2 3.84Å; I117-L255 HydrophobicContact CD1-CG 4.32Å; L189-L255 HydrophobicContact CD2-CD2 3.93Å; L189-L255 HydrophobicContact CD2-CG 4.32Å; L251-L255 PolarHBondContact O-N 2.94Å; F252-L255 WeakPolarHBondContact O-CB 3.47Å; F252-L255 PolarHBondContact O-N 3.4Å; L255-H257 VanDerWaalsContact C-N 3.31Å; L255-H257 PolarHBondContact O-N 3.26Å; L255-E258 PolarHBondContact O-N 2.68Å; L255-V259 HydrophobicContact CD1-CG2 3.95Å; L255-V259 HydrophobicContact CG-CG2 4.49Å; L255-V259 WeakPolarHBondContact O-CB 3.45Å; L255-V259 VanDerWaalsContact O-CG2 3.31Å; L255-V259 WeakPolarHBondContact O-CG2 3.44Å; L255-V259 PolarHBondContact O-N 2.69Å; L255-I270 HydrophobicContact CD1-CD1 4.31Å; L255-I270 HydrophobicContact CD2-CD1 3.84Å; L255-I270 HydrophobicContact CD2-CG2 4.43Å; L255-I270 HydrophobicContact CG-CD1 3.92Å; L255-L272 HydrophobicContact CD2-CD1 4.34Å; L255-L272 HydrophobicContact CD2-CD2 3.84Å; L255-I292 HydrophobicContact CD1-CD1 3.96Å; L255-I292 HydrophobicContact CD2-CD1 4.32Å
256A97.9Very high93.3Very high5 Ų555.9 Ų55.94%0.04128%0.282CS..Hα-helixtrans-56.4-47.6177.300000110.9L189 V191 F252 N253 K254 V259 R260L189-A256 HydrophobicContact CD2-CB 4.44Å; V191-A256 HydrophobicContact CG1-CB 4.1Å; V191-A256 HydrophobicContact CG2-CB 3.57Å; F252-A256 WeakPolarHBondContact O-CB 3.41Å; F252-A256 PolarHBondContact O-N 3.38Å; N253-A256 PolarHBondContact O-N 3.35Å; K254-A256 PolarHBondContact O-N 3.41Å; A256-V259 PolarHBondContact O-N 3.05Å; A256-R260 WeakPolarHBondContact O-CB 3.44Å; A256-R260 VanDerWaalsContact O-CG 3.24Å; A256-R260 WeakPolarHBondContact O-CG 3.26Å; A256-R260 PolarHBondContact O-N 2.88Å
257H97.6Very high94.9Very high96 Ų9650 Ų5044%0.44424%0.244SC..Hα-helixtrans-59.2-50.3177.9-178.278.5000112.8N253 K254 L255 V259 R260 K261N253-H257 WeakPolarHBondContact O-CB 3.46Å; N253-H257 PolarHBondContact O-N 2.98Å; K254-H257 PolarHBondContact O-N 3.08Å; L255-H257 VanDerWaalsContact C-N 3.31Å; L255-H257 PolarHBondContact O-N 3.26Å; H257-V259 VanDerWaalsContact C-N 3.33Å; H257-V259 PolarHBondContact O-N 3.27Å; H257-R260 PolarHBondContact O-N 2.76Å; H257-K261 VanDerWaalsContact O-CB 3.26Å; H257-K261 WeakPolarHBondContact O-CB 3.42Å; H257-K261 PolarHBondContact O-N 3.16Å
258E98Very high96Very high41 Ų4147.7 Ų47.719%0.19224%0.235CC..Hα-helixtrans-64-38.6-178.2-72-56.2138.200112.4I107 K254 L255 T262I107-E258 HydrophobicContact CG2-CB 3.84Å; K254-E258 WeakPolarHBondContact O-CG 3.29Å; K254-E258 PolarHBondContact O-N 2.93Å; L255-E258 PolarHBondContact O-N 2.68Å; E258-T262 VanDerWaalsContact O-CB 3.3Å; E258-T262 WeakPolarHBondContact O-CB 3.5Å; E258-T262 PolarHBondContact O-N 3.16Å; E258-T262 PolarHBondContact O-OG1 3.16Å
259V98.3Very high96.6Very high0 Ų043.8 Ų43.80%022%0.215CC..Hα-helixtrans-66.9-46.4175.2173.80000111L104 I107 L255 A256 H257 T262 L263 I265 F268 I270L104-V259 HydrophobicContact CD2-CG2 3.98Å; I107-V259 HydrophobicContact CD1-CG2 4.32Å; I107-V259 HydrophobicContact CG2-CG2 4.31Å; L255-V259 HydrophobicContact CD1-CG2 3.95Å; L255-V259 HydrophobicContact CG-CG2 4.49Å; L255-V259 WeakPolarHBondContact O-CB 3.45Å; L255-V259 VanDerWaalsContact O-CG2 3.31Å; L255-V259 WeakPolarHBondContact O-CG2 3.44Å; L255-V259 PolarHBondContact O-N 2.69Å; A256-V259 PolarHBondContact O-N 3.05Å; H257-V259 VanDerWaalsContact C-N 3.33Å; H257-V259 PolarHBondContact O-N 3.27Å; V259-T262 PolarHBondContact O-N 3.41Å; V259-L263 HydrophobicContact CG1-CD1 3.74Å; V259-L263 HydrophobicContact CG1-CG 4.2Å; V259-L263 VanDerWaalsContact O-CB 3.27Å; V259-L263 WeakPolarHBondContact O-CB 3.32Å; V259-L263 WeakPolarHBondContact O-CG 3.34Å; V259-L263 PolarHBondContact O-N 2.64Å; V259-I265 HydrophobicContact CG1-CD1 4.44Å; V259-F268 HydrophobicContact CB-CE2 4.09Å; V259-F268 HydrophobicContact CB-CZ 3.88Å; V259-F268 HydrophobicContact CG1-CD2 4.21Å; V259-F268 HydrophobicContact CG1-CE1 4.2Å; V259-F268 HydrophobicContact CG1-CE2 3.61Å; V259-F268 HydrophobicContact CG1-CZ 3.58Å; V259-I270 HydrophobicContact CG2-CD1 3.94Å
260R98Very high97.1Very high32 Ų3237.6 Ų37.612%0.12119%0.186CC..Hα-helixtrans-58-50.8176.1-75.8-175.560.5-144.2-2112.1V191 G193 D194 A256 H257 T262 K264 I265 D266 F268V191-R260 HydrophobicContact CG1-CG 4.17Å; G193-R260 WeakPolarHBondContact O-CD 3.26Å; G193-R260 PolarHBondContact O-NE 3.08Å; G193-R260 PolarHBondContact O-NH1 2.73Å; D194-R260 IonicContact OD1-CZ 3.51Å; D194-R260 IonicContact OD1-NH1 3.52Å; D194-R260 PolarHBondContact OD1-NH1 2.96Å; D194-R260 IonicContact OD1-NH2 3.1Å; A256-R260 WeakPolarHBondContact O-CB 3.44Å; A256-R260 VanDerWaalsContact O-CG 3.24Å; A256-R260 WeakPolarHBondContact O-CG 3.26Å; A256-R260 PolarHBondContact O-N 2.88Å; H257-R260 PolarHBondContact O-N 2.76Å; R260-T262 PolarHBondContact O-N 3.2Å; R260-K264 WeakPolarHBondContact O-CA 3.44Å; R260-K264 PolarHBondContact O-N 2.9Å; R260-I265 WeakPolarHBondContact CA-O 3.3Å; R260-I265 VanDerWaalsContact CG-O 3.26Å; R260-I265 WeakPolarHBondContact CG-O 3.44Å; R260-D266 IonicContact CZ-OD1 3.95Å; R260-D266 IonicContact NE-OD1 3.86Å; R260-D266 PolarHBondContact NE-OD1 2.93Å; R260-D266 IonicContact NH2-OD1 3.65Å; R260-D266 PolarHBondContact NH2-OD1 3.38Å; R260-F268 HydrophobicContact CG-CE1 3.53Å; R260-F268 HydrophobicContact CG-CZ 3.98Å
261K96.6Very high97.3Very high133 Ų13335 Ų3558%0.57817%0.166SC*.Hα-helixtrans-59.8-45.9-178.4178.4-175.8173.4-1700111.8H257H257-K261 VanDerWaalsContact O-CB 3.26Å; H257-K261 WeakPolarHBondContact O-CB 3.42Å; H257-K261 PolarHBondContact O-N 3.16Å
262T96.6Very high97.3Very high76 Ų7634.6 Ų34.647%0.46616%0.164SC..Hα-helixtrans-80.7-46.2-173.8-53.80000112.2I107 E258 V259 R260I107-T262 HydrophobicContact CD1-CG2 4Å; I107-T262 HydrophobicContact CG1-CG2 3.59Å; E258-T262 VanDerWaalsContact O-CB 3.3Å; E258-T262 WeakPolarHBondContact O-CB 3.5Å; E258-T262 PolarHBondContact O-N 3.16Å; E258-T262 PolarHBondContact O-OG1 3.16Å; V259-T262 PolarHBondContact O-N 3.41Å; R260-T262 PolarHBondContact O-N 3.2Å
263L97.4Very high97.3Very high16 Ų1634.7 Ų34.78%0.08416%0.164CC..Hα-helixtrans-84.9-14.2-177.9-56.3-170.4000113.2S90 L94 I107 V259 I265 L295S90-L263 VanDerWaalsContact CB-O 3.24Å; S90-L263 WeakPolarHBondContact CB-O 3.44Å; S90-L263 PolarHBondContact OG-O 3.21Å; L94-L263 HydrophobicContact CD1-CB 4.41Å; L94-L263 HydrophobicContact CD1-CD1 4.02Å; L94-L263 HydrophobicContact CD2-CD1 3.96Å; L94-L263 HydrophobicContact CD2-CD2 4.26Å; I107-L263 HydrophobicContact CD1-CD1 4.29Å; I107-L263 HydrophobicContact CD1-CD2 3.76Å; I107-L263 HydrophobicContact CD1-CG 3.78Å; V259-L263 HydrophobicContact CG1-CD1 3.74Å; V259-L263 HydrophobicContact CG1-CG 4.2Å; V259-L263 VanDerWaalsContact O-CB 3.27Å; V259-L263 WeakPolarHBondContact O-CB 3.32Å; V259-L263 WeakPolarHBondContact O-CG 3.34Å; V259-L263 PolarHBondContact O-N 2.64Å; L263-I265 VanDerWaalsContact C-N 3.33Å; L263-I265 HydrophobicContact CB-CD1 4.08Å; L263-I265 HydrophobicContact CB-CG1 3.96Å; L263-I265 HydrophobicContact CB-CG2 4.45Å; L263-I265 HydrophobicContact CD1-CD1 4Å; L263-I265 PolarHBondContact O-N 2.8Å; L263-L295 HydrophobicContact CD1-CD2 3.89Å
264K97.3Very high97.1Very high150 Ų15033.8 Ų33.865%0.65216%0.162SC*.  trans53.650.8-177.6-56178.3-176.5-179.70111.7S90 R260S90-K264 WeakPolarHBondContact CB-O 3.47Å; S90-K264 WeakPolarHBondContact OG-CB 3.49Å; S90-K264 PolarHBondContact OG-O 3.5Å; S90-K264 VanDerWaalsContact OG-O 3.08Å; R260-K264 WeakPolarHBondContact O-CA 3.44Å; R260-K264 PolarHBondContact O-N 2.9Å
265I98.2Very high96.9Very high0 Ų030.1 Ų30.10%015%0.148CC..  trans-128.6148.5174.463.9179.2000108D86 L91 L94 V259 R260 L263 F268 I297D86-I265 HydrophobicContact CB-CB 4.24Å; D86-I265 HydrophobicContact CB-CG2 4.11Å; D86-I265 VanDerWaalsContact CG-CA 3.5Å; D86-I265 WeakPolarHBondContact OD1-CA 3.34Å; D86-I265 WeakPolarHBondContact OD2-CB 3.33Å; L91-I265 HydrophobicContact CD2-CG2 3.9Å; L94-I265 HydrophobicContact CD1-CD1 3.88Å; L94-I265 HydrophobicContact CD1-CG2 4Å; V259-I265 HydrophobicContact CG1-CD1 4.44Å; R260-I265 WeakPolarHBondContact CA-O 3.3Å; R260-I265 VanDerWaalsContact CG-O 3.26Å; R260-I265 WeakPolarHBondContact CG-O 3.44Å; L263-I265 VanDerWaalsContact C-N 3.33Å; L263-I265 HydrophobicContact CB-CD1 4.08Å; L263-I265 HydrophobicContact CB-CG1 3.96Å; L263-I265 HydrophobicContact CB-CG2 4.45Å; L263-I265 HydrophobicContact CD1-CD1 4Å; L263-I265 PolarHBondContact O-N 2.8Å; I265-F268 HydrophobicContact CD1-CB 3.99Å; I265-F268 HydrophobicContact CD1-CD1 3.76Å; I265-F268 HydrophobicContact CD1-CE1 4.42Å; I265-F268 HydrophobicContact CD1-CG 3.89Å; I265-F268 HydrophobicContact CG1-CD1 3.68Å; I265-F268 HydrophobicContact CG1-CE1 4.08Å; I265-F268 HydrophobicContact CG1-CG 4.33Å; I265-I297 HydrophobicContact CD1-CD1 4.03Å
266D98.4Very high96.2Very high12 Ų1231.4 Ų31.46%0.06416%0.156CC..SBendtrans-121-19.9-177.7-68.7-62.6000112.4D86 V192 G193 R260 L314 K318D86-D266 PolarHBondContact OD1-N 3.22Å; D86-D266 PolarHBondContact OD2-N 3.35Å; D86-D266 VanDerWaalsContact OD2-N 3.1Å; V192-D266 WeakPolarHBondContact CA-O 3.49Å; G193-D266 PolarHBondContact N-O 3.49Å; R260-D266 IonicContact CZ-OD1 3.95Å; R260-D266 IonicContact NE-OD1 3.86Å; R260-D266 PolarHBondContact NE-OD1 2.93Å; R260-D266 IonicContact NH2-OD1 3.65Å; R260-D266 PolarHBondContact NH2-OD1 3.38Å; D266-L314 HydrophobicContact CB-CD1 3.87Å; D266-L314 HydrophobicContact CB-CD2 3.72Å; D266-L314 HydrophobicContact CB-CG 4.45Å; D266-K318 WeakPolarHBondContact OD2-CE 3.38Å; D266-K318 IonicContact OD2-NZ 2.7Å; D266-K318 PolarHBondContact OD2-NZ 3.26Å
267L98.4Very high94.9Very high0 Ų039.9 Ų39.90%020%0.195CC..EExtended strand (participates in β ladder)trans-115.892.7-178.4-61.7-175.1000110.9L50 I85 D86 V192 F298 Y301 L311 L314L50-L267 HydrophobicContact CD1-CD1 3.69Å; I85-L267 HydrophobicContact CG2-CD1 3.54Å; I85-L267 HydrophobicContact CG2-CG 3.8Å; D86-L267 PolarHBondContact OD2-N 3.22Å; V192-L267 HydrophobicContact CB-CD2 4.33Å; V192-L267 HydrophobicContact CG1-CD2 3.8Å; V192-L267 HydrophobicContact CG2-CD2 4.4Å; L267-F298 HydrophobicContact CB-CB 4.25Å; L267-F298 HydrophobicContact CB-CD1 4.34Å; L267-F298 HydrophobicContact CB-CG 4.19Å; L267-F298 HydrophobicContact CD1-CD1 3.57Å; L267-F298 HydrophobicContact CD1-CD2 4.37Å; L267-F298 HydrophobicContact CD1-CE1 3.41Å; L267-F298 VanDerWaalsContact CD1-CE1 3.41Å; L267-F298 HydrophobicContact CD1-CE2 4.22Å; L267-F298 HydrophobicContact CD1-CG 4.06Å; L267-F298 HydrophobicContact CD1-CZ 3.75Å; L267-F298 WeakPolarHBondContact O-CA 3.31Å; L267-F298 PolarHBondContact O-N 3.03Å; L267-Y301 WeakPolarHBondContact CA-OH 3.31Å; L267-Y301 WeakPolarHBondContact CB-OH 3.23Å; L267-L311 HydrophobicContact CD1-CD1 3.96Å; L267-L311 HydrophobicContact CD2-CD1 4.1Å; L267-L314 HydrophobicContact CD2-CD2 3.66Å; L267-L314 HydrophobicContact CG-CD2 4.08Å
268F98.3Very high93.3Very high0 Ų043 Ų430%022%0.215CC..EExtended strand (participates in β ladder)trans-150170.6177.265.3-80.5000112.6V191 V259 R260 I265 I270 L295 N296 Y301V191-F268 HydrophobicContact CB-CD1 4.06Å; V191-F268 HydrophobicContact CB-CD2 4.32Å; V191-F268 HydrophobicContact CB-CE1 3.66Å; V191-F268 HydrophobicContact CB-CE2 3.95Å; V191-F268 HydrophobicContact CB-CG 4.38Å; V191-F268 HydrophobicContact CB-CZ 3.62Å; V191-F268 HydrophobicContact CG1-CD1 4.27Å; V191-F268 HydrophobicContact CG1-CE1 3.53Å; V191-F268 HydrophobicContact CG1-CE2 4.48Å; V191-F268 HydrophobicContact CG1-CZ 3.67Å; V191-F268 HydrophobicContact CG2-CD2 4.24Å; V191-F268 HydrophobicContact CG2-CE1 4.14Å; V191-F268 HydrophobicContact CG2-CE2 3.58Å; V191-F268 HydrophobicContact CG2-CZ 3.54Å; V191-F268 PolarHBondContact N-O 3.37Å; V191-F268 PolarHBondContact O-N 3.3Å; V259-F268 HydrophobicContact CB-CE2 4.09Å; V259-F268 HydrophobicContact CB-CZ 3.88Å; V259-F268 HydrophobicContact CG1-CD2 4.21Å; V259-F268 HydrophobicContact CG1-CE1 4.2Å; V259-F268 HydrophobicContact CG1-CE2 3.61Å; V259-F268 HydrophobicContact CG1-CZ 3.58Å; R260-F268 HydrophobicContact CG-CE1 3.53Å; R260-F268 HydrophobicContact CG-CZ 3.98Å; I265-F268 HydrophobicContact CD1-CB 3.99Å; I265-F268 HydrophobicContact CD1-CD1 3.76Å; I265-F268 HydrophobicContact CD1-CE1 4.42Å; I265-F268 HydrophobicContact CD1-CG 3.89Å; I265-F268 HydrophobicContact CG1-CD1 3.68Å; I265-F268 HydrophobicContact CG1-CE1 4.08Å; I265-F268 HydrophobicContact CG1-CG 4.33Å; F268-I270 HydrophobicContact CD2-CD1 4.24Å; F268-I270 HydrophobicContact CD2-CG1 3.82Å; F268-I270 HydrophobicContact CE2-CD1 3.71Å; F268-I270 HydrophobicContact CE2-CG1 3.78Å; F268-L295 HydrophobicContact CB-CD1 4.09Å; F268-L295 HydrophobicContact CD2-CD1 3.62Å; F268-L295 HydrophobicContact CE2-CD1 4.47Å; F268-L295 HydrophobicContact CG-CD1 4.14Å; F268-N296 CarbonylContact C-O 3.58Å; F268-N296 WeakPolarHBondContact CA-O 3.42Å; F268-N296 VanDerWaalsContact CB-O 3.32Å; F268-N296 WeakPolarHBondContact CB-O 3.37Å; F268-Y301 PolarHBondContact N-OH 2.9Å
269G97.5Very high91.6Very high1 Ų142.7 Ų42.71%0.0122%0.217CC..EExtended strand (participates in β ladder)trans-134.2148.9165.600000111.2L189 N296L189-G269 CarbonylContact O-C 3.58Å; L189-G269 WeakPolarHBondContact O-CA 3.09Å; G269-N296 PolarHBondContact N-O 2.88Å; G269-N296 PolarHBondContact O-N 3.22Å
270I97.7Very high89.9Confident0 Ų044.6 Ų44.60%023%0.227CC..EExtended strand (participates in β ladder)trans-116.8127176.8-57.7-179.2000108.1L189 L255 V259 F268 L272 I292 D294 L295L189-I270 HydrophobicContact CB-CB 4.34Å; L189-I270 PolarHBondContact N-O 2.89Å; L189-I270 PolarHBondContact O-N 2.8Å; L255-I270 HydrophobicContact CD1-CD1 4.31Å; L255-I270 HydrophobicContact CD2-CD1 3.84Å; L255-I270 HydrophobicContact CD2-CG2 4.43Å; L255-I270 HydrophobicContact CG-CD1 3.92Å; V259-I270 HydrophobicContact CG2-CD1 3.94Å; F268-I270 HydrophobicContact CD2-CD1 4.24Å; F268-I270 HydrophobicContact CD2-CG1 3.82Å; F268-I270 HydrophobicContact CE2-CD1 3.71Å; F268-I270 HydrophobicContact CE2-CG1 3.78Å; I270-L272 HydrophobicContact CB-CD1 4.14Å; I270-L272 HydrophobicContact CG2-CD1 3.78Å; I270-L272 HydrophobicContact CG2-CD2 4.48Å; I270-L272 HydrophobicContact CG2-CG 3.86Å; I270-I292 HydrophobicContact CG2-CB 4.36Å; I270-I292 HydrophobicContact CG2-CD1 4.47Å; I270-I292 HydrophobicContact CG2-CG1 4.07Å; I270-I292 HydrophobicContact CG2-CG2 3.6Å; I270-D294 WeakPolarHBondContact CA-O 3.29Å; I270-L295 HydrophobicContact CG1-CD1 3.91Å
271D96.6Very high88Confident17 Ų1748.3 Ų48.39%0.09126%0.258CS..EExtended strand (participates in β ladder)trans-90.9122169.7-71.61.7000108.1V186 L187 K188 I293 D294V186-D271 HydrophobicContact CG1-CB 3.84Å; L187-D271 CarbonylContact O-C 3.56Å; L187-D271 WeakPolarHBondContact O-CA 3.01Å; K188-D271 IonicContact NZ-OD1 3.53Å; K188-D271 PolarHBondContact NZ-OD1 3.38Å; K188-D271 IonicContact NZ-OD2 2.7Å; K188-D271 PolarHBondContact NZ-OD2 2.88Å; D271-I293 HydrophobicContact CB-CD1 4.27Å; D271-I293 HydrophobicContact CB-CG1 3.83Å; D271-I293 VanDerWaalsContact O-CG1 3.22Å; D271-I293 WeakPolarHBondContact O-CG1 3.19Å; D271-I293 PolarHBondContact O-N 3.26Å; D271-D294 HydrophobicContact CB-CB 3.83Å; D271-D294 PolarHBondContact N-O 3.1Å; D271-D294 PolarHBondContact O-N 3.06Å
272L96.3Very high86.1Confident0 Ų047.9 Ų47.90%026%0.262CS..EExtended strand (participates in β ladder)trans-118.3155.7176.7-56.3105.1000111.1I117 V186 L187 L189 F252 L255 I270 A291 I292I117-L272 HydrophobicContact CD1-CD2 4.38Å; I117-L272 HydrophobicContact CG2-CD2 4.33Å; V186-L272 CarbonylContact C-O 3.6Å; V186-L272 WeakPolarHBondContact CA-O 3.1Å; L187-L272 HydrophobicContact CB-CB 4.29Å; L187-L272 PolarHBondContact N-O 2.83Å; L187-L272 PolarHBondContact O-N 2.92Å; L189-L272 HydrophobicContact CB-CD1 3.91Å; F252-L272 HydrophobicContact CD1-CD1 4.34Å; F252-L272 HydrophobicContact CE1-CD1 4.17Å; F252-L272 HydrophobicContact CE1-CD2 4.12Å; L255-L272 HydrophobicContact CD2-CD1 4.34Å; L255-L272 HydrophobicContact CD2-CD2 3.84Å; I270-L272 HydrophobicContact CB-CD1 4.14Å; I270-L272 HydrophobicContact CG2-CD1 3.78Å; I270-L272 HydrophobicContact CG2-CD2 4.48Å; I270-L272 HydrophobicContact CG2-CG 3.86Å; L272-A291 CarbonylContact C-O 3.56Å; L272-A291 VanDerWaalsContact CA-O 3.22Å; L272-A291 WeakPolarHBondContact CA-O 3.45Å; L272-I292 HydrophobicContact CD2-CG1 3.82Å; L272-I292 HydrophobicContact CG-CG1 4.35Å
273I94.3Very high83.9Confident4 Ų450.3 Ų50.32%0.02128%0.277CS..EExtended strand (participates in β ladder)trans-129.6141.9171.753.9174.1000110I180 H182 V186 A275 Y290 A291 I293I180-I273 HydrophobicContact CB-CD1 3.7Å; I180-I273 HydrophobicContact CG2-CD1 4.07Å; H182-I273 HydrophobicContact CB-CB 3.62Å; H182-I273 HydrophobicContact CB-CD1 4.04Å; H182-I273 HydrophobicContact CB-CG1 4.23Å; H182-I273 HydrophobicContact CB-CG2 4.19Å; V186-I273 HydrophobicContact CG2-CG2 3.95Å; I273-A275 PolarHBondContact O-N 3.3Å; I273-Y290 CarbonylContact O-C 3.57Å; I273-Y290 VanDerWaalsContact O-CA 3.31Å; I273-Y290 WeakPolarHBondContact O-CA 3.48Å; I273-A291 HydrophobicContact CD1-CB 4.2Å; I273-A291 HydrophobicContact CG1-CB 3.68Å; I273-A291 PolarHBondContact N-O 3.15Å; I273-A291 PolarHBondContact O-N 2.84Å; I273-I293 HydrophobicContact CD1-CG2 3.62Å; I273-I293 HydrophobicContact CG1-CG2 3.77Å; I273-I293 HydrophobicContact CG2-CD1 3.64Å; I273-I293 HydrophobicContact CG2-CG1 4.27Å
274C92.4Very high81.5Confident38 Ų3857.2 Ų57.226%0.25731%0.313SS..EExtended strand (participates in β ladder)trans-81.5109.6172-173.50000108.7H182 N288 Y290H182-C274 VanDerWaalsContact CA-O 3.27Å; H182-C274 WeakPolarHBondContact CA-O 3.43Å; H182-C274 VanDerWaalsContact CB-O 3.28Å; H182-C274 WeakPolarHBondContact CB-O 3.21Å; C274-N288 VanDerWaalsContact SG-CB 3.58Å; C274-Y290 HydrophobicContact CB-CD1 4.22Å; C274-Y290 HydrophobicContact CB-CE1 4.04Å
275A91.1Very high79.4Confident11 Ų1153 Ų539%0.09130%0.302CS..EExtended strand (participates in β ladder)trans-65.7138.7178.900000110.6F118 I180 I273 I280 K289F118-A275 HydrophobicContact CE1-CB 4.12Å; F118-A275 HydrophobicContact CZ-CB 4.14Å; I180-A275 HydrophobicContact CG2-CB 3.66Å; I273-A275 PolarHBondContact O-N 3.3Å; A275-I280 HydrophobicContact CB-CD1 3.46Å; A275-I280 VanDerWaalsContact CB-CD1 3.46Å; A275-I280 HydrophobicContact CB-CG1 4.04Å; A275-K289 HydrophobicContact CB-CB 4.38Å; A275-K289 PolarHBondContact N-O 2.78Å
276T84.4Confident77.4Confident27 Ų2761.5 Ų61.517%0.16634%0.34CS..  trans-74.7151.3171.8620000110.6K181 N183 N278 S279K181-T276 HydrophobicContact CB-CG2 4.37Å; K181-T276 WeakPolarHBondContact CB-OG1 3.48Å; K181-T276 PolarHBondContact O-N 3.41Å; N183-T276 VanDerWaalsContact OD1-CG2 3.29Å; N183-T276 WeakPolarHBondContact OD1-CG2 3.5Å; T276-N278 PolarHBondContact O-N 2.83Å; T276-S279 PolarHBondContact N-OG 3.16Å; T276-S279 WeakPolarHBondContact O-CB 3.4Å; T276-S279 PolarHBondContact O-N 2.8Å; T276-S279 PolarHBondContact O-OG 3.13Å
277E68.7Low76Confident184 Ų18465.5 Ų65.586%0.8637%0.368SS*.G310 helixtrans-50.8-37.2-176.8-64.9-179.2173.300113S279E277-S279 VanDerWaalsContact C-N 3.25Å; E277-S279 PolarHBondContact O-N 3.14Å
278N64.2Low75.1Confident160 Ų16069.2 Ų69.286%0.85639%0.388SS*.G310 helixtrans-77.9-1.5-179.1-65.1-22.4000114.8T276T276-N278 PolarHBondContact O-N 2.83Å
279S62.2Low74.7Confident35 Ų3571 Ų7125%0.24540%0.396CS..G310 helixtrans-99.6-7.2-177.1650000114T276 E277T276-S279 PolarHBondContact N-OG 3.16Å; T276-S279 WeakPolarHBondContact O-CB 3.4Å; T276-S279 PolarHBondContact O-N 2.8Å; T276-S279 PolarHBondContact O-OG 3.13Å; E277-S279 VanDerWaalsContact C-N 3.25Å; E277-S279 PolarHBondContact O-N 3.14Å
280I63.1Low74.6Confident41 Ų4171.6 Ų71.621%0.2140%0.398CS..  trans-128.4128179.3-56.2171.1000107.8F118 A275 D282 K289F118-I280 HydrophobicContact CD1-CD1 4.29Å; F118-I280 HydrophobicContact CE1-CD1 3.5Å; F118-I280 VanDerWaalsContact CE1-CD1 3.5Å; F118-I280 HydrophobicContact CE1-CG1 4.36Å; F118-I280 HydrophobicContact CZ-CD1 3.75Å; F118-I280 HydrophobicContact CZ-CG1 4.13Å; A275-I280 HydrophobicContact CB-CD1 3.46Å; A275-I280 VanDerWaalsContact CB-CD1 3.46Å; A275-I280 HydrophobicContact CB-CG1 4.04Å; I280-D282 HydrophobicContact CG2-CB 4.24Å; I280-D282 PolarHBondContact O-N 3.14Å; I280-K289 HydrophobicContact CD1-CB 3.36Å; I280-K289 HydrophobicContact CD1-CG 3.71Å
281S58Low74.5Confident110 Ų11071.6 Ų71.677%0.76940%0.398SS*.SBendtrans-72.6-8-17751.90000114.6T283S281-T283 PolarHBondContact O-N 3.16Å
282D57.3Low74.6Confident123 Ų12370.8 Ų70.866%0.65839%0.394SS*.  trans-94.287.1-175.5-70.6-6.5000110.8I280 L284I280-D282 HydrophobicContact CG2-CB 4.24Å; I280-D282 PolarHBondContact O-N 3.14Å; D282-L284 PolarHBondContact O-N 2.85Å
283T49.3Very low74.6Confident128 Ų12872.1 Ų72.179%0.78540%0.401SS*.  trans-77.415.1-176.3470000115.2S281S281-T283 PolarHBondContact O-N 3.16Å
284L48.9Very low74.8Confident161 Ų16172.9 Ų72.984%0.84341%0.405SS*.SBendtrans-124.716.4-162-76.4172.6000118.2D282D282-L284 PolarHBondContact O-N 2.85Å
285S52Low75Confident61 Ų6171.1 Ų71.143%0.42739%0.393SS..SBendtrans-159124.9169.1550000114.5K289S285-K289 VanDerWaalsContact O-CE 3.29Å; S285-K289 WeakPolarHBondContact O-CE 3.16Å; S285-K289 PolarHBondContact O-NZ 2.84Å; S285-K289 VanDerWaalsContact O-NZ 3.09Å; S285-K289 PolarHBondContact OG-NZ 3.21Å
286K56.2Low75.2Confident179 Ų17972.2 Ų72.278%0.77840%0.397SS*.  trans33.7132.3154.2-70.5-179.1175.7-179.50119
287S69.4Low75.8Confident96 Ų9671.2 Ų71.267%0.67139%0.39SS*.SBendtrans51.9169.9155.753.90000117.5K289S287-K289 PolarHBondContact O-N 3.45Å
288N78.6Confident77.1Confident78 Ų7862.6 Ų62.642%0.41735%0.35SS..  trans-46.8133.2175.8-67-28.1000112.1C274 Y290C274-N288 VanDerWaalsContact SG-CB 3.58Å; N288-Y290 HydrophobicContact CB-CE1 4.29Å; N288-Y290 HydrophobicContact CB-CE2 3.84Å; N288-Y290 WeakPolarHBondContact CB-OH 3.28Å; N288-Y290 PolarHBondContact ND2-OH 3.31Å
289K90.5Very high78.5Confident36 Ų3655.7 Ų55.716%0.15731%0.314CS..EExtended strand (participates in β ladder)trans-98.6130172-60.5-74.9176.1174.50109.5N115 E116 F118 A275 I280 S285 S287N115-K289 WeakPolarHBondContact O-CD 3.28Å; N115-K289 WeakPolarHBondContact O-CE 3.07Å; N115-K289 PolarHBondContact O-NZ 3.3Å; E116-K289 CarbonylContact O-C 3.59Å; E116-K289 WeakPolarHBondContact O-CA 3.49Å; F118-K289 HydrophobicContact CE1-CB 4.2Å; A275-K289 HydrophobicContact CB-CB 4.38Å; A275-K289 PolarHBondContact N-O 2.78Å; I280-K289 HydrophobicContact CD1-CB 3.36Å; I280-K289 HydrophobicContact CD1-CG 3.71Å; S285-K289 VanDerWaalsContact O-CE 3.29Å; S285-K289 WeakPolarHBondContact O-CE 3.16Å; S285-K289 PolarHBondContact O-NZ 2.84Å; S285-K289 VanDerWaalsContact O-NZ 3.09Å; S285-K289 PolarHBondContact OG-NZ 3.21Å; S287-K289 PolarHBondContact O-N 3.45Å
290Y94.8Very high80Confident14 Ų1456.9 Ų56.96%0.05532%0.322CS..EExtended strand (participates in β ladder)trans-108.5127.1-176.7-59.5-80.4000111.5E116 I117 F118 L187 L251 F252 I273 C274 N288E116-Y290 PolarHBondContact O-N 3.16Å; I117-Y290 CarbonylContact C-O 3.47Å; I117-Y290 VanDerWaalsContact CA-O 3.28Å; I117-Y290 WeakPolarHBondContact CA-O 3.48Å; F118-Y290 VanDerWaalsContact CD1-O 3.27Å; F118-Y290 WeakPolarHBondContact CD1-O 3.39Å; F118-Y290 PolarHBondContact N-O 2.82Å; L187-Y290 HydrophobicContact CD1-CD1 3.77Å; L187-Y290 HydrophobicContact CD1-CE1 3.53Å; L251-Y290 HydrophobicContact CD2-CD2 3.9Å; L251-Y290 HydrophobicContact CD2-CE2 3.99Å; F252-Y290 HydrophobicContact CE1-CG 4.39Å; F252-Y290 HydrophobicContact CZ-CD1 4.05Å; F252-Y290 HydrophobicContact CZ-CD2 4.23Å; F252-Y290 AromaticContact CZ-CE1 3.96Å; F252-Y290 HydrophobicContact CZ-CE1 3.96Å; F252-Y290 HydrophobicContact CZ-CE2 4.13Å; F252-Y290 HydrophobicContact CZ-CG 4.18Å; F252-Y290 AromaticContact CZ-CZ 3.98Å; I273-Y290 CarbonylContact O-C 3.57Å; I273-Y290 VanDerWaalsContact O-CA 3.31Å; I273-Y290 WeakPolarHBondContact O-CA 3.48Å; C274-Y290 HydrophobicContact CB-CD1 4.22Å; C274-Y290 HydrophobicContact CB-CE1 4.04Å; N288-Y290 HydrophobicContact CB-CE1 4.29Å; N288-Y290 HydrophobicContact CB-CE2 3.84Å; N288-Y290 WeakPolarHBondContact CB-OH 3.28Å; N288-Y290 PolarHBondContact ND2-OH 3.31Å
291A96.6Very high81.4Confident0 Ų055.1 Ų55.10%031%0.313CS..EExtended strand (participates in β ladder)trans-102128177.500000110.5F118 P120 I180 L272 I273F118-A291 HydrophobicContact CD1-CB 4.25Å; F118-A291 HydrophobicContact CD2-CB 4.34Å; F118-A291 HydrophobicContact CE1-CB 3.57Å; F118-A291 HydrophobicContact CE2-CB 3.7Å; F118-A291 HydrophobicContact CZ-CB 3.28Å; F118-A291 CarbonylContact O-C 3.52Å; F118-A291 WeakPolarHBondContact O-CA 3.33Å; P120-A291 HydrophobicContact CG-CB 3.74Å; I180-A291 HydrophobicContact CG1-CB 4.49Å; L272-A291 CarbonylContact C-O 3.56Å; L272-A291 VanDerWaalsContact CA-O 3.22Å; L272-A291 WeakPolarHBondContact CA-O 3.45Å; I273-A291 HydrophobicContact CD1-CB 4.2Å; I273-A291 HydrophobicContact CG1-CB 3.68Å; I273-A291 PolarHBondContact N-O 3.15Å; I273-A291 PolarHBondContact O-N 2.84Å
292I98.2Very high82.8Confident0 Ų057.2 Ų57.20%031%0.308CS..EExtended strand (participates in β ladder)trans-78.1122.8172.7-60.5172.3000109.6L104 I108 I117 F118 V119 P120 Q177 L255 I270 L272L104-I292 HydrophobicContact CD1-CG2 3.86Å; L104-I292 HydrophobicContact CD2-CD1 4.32Å; I108-I292 HydrophobicContact CD1-CD1 4.02Å; I108-I292 HydrophobicContact CG1-CD1 4.11Å; I117-I292 HydrophobicContact CG2-CD1 3.82Å; I117-I292 HydrophobicContact CG2-CG1 3.83Å; F118-I292 PolarHBondContact O-N 3.19Å; V119-I292 HydrophobicContact CG2-CD1 4.49Å; P120-I292 WeakPolarHBondContact CD-O 3.46Å; Q177-I292 PolarHBondContact NE2-O 2.83Å; L255-I292 HydrophobicContact CD1-CD1 3.96Å; L255-I292 HydrophobicContact CD2-CD1 4.32Å; I270-I292 HydrophobicContact CG2-CB 4.36Å; I270-I292 HydrophobicContact CG2-CD1 4.47Å; I270-I292 HydrophobicContact CG2-CG1 4.07Å; I270-I292 HydrophobicContact CG2-CG2 3.6Å; L272-I292 HydrophobicContact CD2-CG1 3.82Å; L272-I292 HydrophobicContact CG-CG1 4.35Å
293I97.3Very high84.1Confident29 Ų2953.5 Ų53.515%0.14929%0.288CS..EExtended strand (participates in β ladder)trans-119.8-10.3-175.659.4157.6000114.5F101 P120 K145 V186 D271 I273F101-I293 WeakPolarHBondContact CZ-O 3.44Å; P120-I293 HydrophobicContact CG-CG2 4.5Å; K145-I293 PolarHBondContact NZ-O 3.32Å; V186-I293 HydrophobicContact CG1-CD1 4.43Å; V186-I293 HydrophobicContact CG2-CD1 4.06Å; D271-I293 HydrophobicContact CB-CD1 4.27Å; D271-I293 HydrophobicContact CB-CG1 3.83Å; D271-I293 VanDerWaalsContact O-CG1 3.22Å; D271-I293 WeakPolarHBondContact O-CG1 3.19Å; D271-I293 PolarHBondContact O-N 3.26Å; I273-I293 HydrophobicContact CD1-CG2 3.62Å; I273-I293 HydrophobicContact CG1-CG2 3.77Å; I273-I293 HydrophobicContact CG2-CD1 3.64Å; I273-I293 HydrophobicContact CG2-CG1 4.27Å
294D97Very high86Confident20 Ų2047.8 Ų47.811%0.10725%0.253CS..EExtended strand (participates in β ladder)trans-161152171-150.230.3000111.6R97 I270 D271 N296R97-D294 IonicContact NE-OD1 2.7Å; R97-D294 IonicContact NH2-OD1 2.75Å; I270-D294 WeakPolarHBondContact CA-O 3.29Å; D271-D294 HydrophobicContact CB-CB 3.83Å; D271-D294 PolarHBondContact N-O 3.1Å; D271-D294 PolarHBondContact O-N 3.06Å; D294-N296 PolarHBondContact OD2-ND2 3.24Å; D294-N296 PolarHBondContact OD2-OD1 2.98Å
295L97.2Very high87.9Confident1 Ų146.9 Ų46.91%0.00525%0.249CC..EExtended strand (participates in β ladder)trans-125.8112.7170175.366000109.1Q100 L104 L263 F268 I270Q100-L295 HydrophobicContact CB-CD2 4.32Å; Q100-L295 HydrophobicContact CG-CD2 4.19Å; Q100-L295 PolarHBondContact NE2-O 2.82Å; Q100-L295 PolarHBondContact OE1-O 2.77Å; L104-L295 HydrophobicContact CD1-CB 4.12Å; L104-L295 HydrophobicContact CD1-CD2 4.43Å; L263-L295 HydrophobicContact CD1-CD2 3.89Å; F268-L295 HydrophobicContact CB-CD1 4.09Å; F268-L295 HydrophobicContact CD2-CD1 3.62Å; F268-L295 HydrophobicContact CE2-CD1 4.47Å; F268-L295 HydrophobicContact CG-CD1 4.14Å; I270-L295 HydrophobicContact CG1-CD1 3.91Å
296N95.7Very high89.8Confident33 Ų3344.2 Ų44.218%0.17623%0.231CC..EExtended strand (participates in β ladder)trans-102.7122.6-176.6-74.2-76.7000110.3F268 G269 D294 P299F268-N296 CarbonylContact C-O 3.58Å; F268-N296 WeakPolarHBondContact CA-O 3.42Å; F268-N296 VanDerWaalsContact CB-O 3.32Å; F268-N296 WeakPolarHBondContact CB-O 3.37Å; G269-N296 PolarHBondContact N-O 2.88Å; G269-N296 PolarHBondContact O-N 3.22Å; D294-N296 PolarHBondContact OD2-ND2 3.24Å; D294-N296 PolarHBondContact OD2-OD1 2.98Å; N296-P299 HydrophobicContact CB-CB 4.17Å
297I96.4Very high91.6Very high6 Ų636.2 Ų36.23%0.03120%0.197CC..EExtended strand (participates in β ladder)trans-81.8125.7174.7-57.5-56.6000109.1K52 L57 L91 L94 I265K52-I297 VanDerWaalsContact CE-O 3.27Å; K52-I297 WeakPolarHBondContact CE-O 3.49Å; K52-I297 PolarHBondContact NZ-O 2.6Å; L57-I297 HydrophobicContact CD2-CG2 4.38Å; L91-I297 HydrophobicContact CD1-CG2 4.39Å; L91-I297 HydrophobicContact CD2-CB 4.49Å; L91-I297 HydrophobicContact CD2-CD1 3.87Å; L91-I297 HydrophobicContact CD2-CG1 4.1Å; L91-I297 HydrophobicContact CD2-CG2 3.57Å; L94-I297 HydrophobicContact CD1-CD1 3.94Å; I265-I297 HydrophobicContact CD1-CD1 4.03Å
298F96.5Very high92.8Very high4 Ų432.6 Ų32.62%0.01817%0.17CC..SBendtrans44.261.6179-161.5155.1000111.7M8 K12 I16 L50 H51 K52 L267 Y301 F307M8-F298 HydrophobicContact CE-CE1 3.93Å; M8-F298 HydrophobicContact CE-CZ 4.16Å; K12-F298 WeakPolarHBondContact CE-O 3.41Å; K12-F298 PolarHBondContact NZ-O 2.88Å; I16-F298 HydrophobicContact CD1-CE2 3.82Å; I16-F298 HydrophobicContact CD1-CZ 3.88Å; L50-F298 HydrophobicContact CD1-CE1 3.66Å; L50-F298 HydrophobicContact CD1-CZ 4.14Å; L50-F298 HydrophobicContact CG-CE1 4.17Å; H51-F298 WeakPolarHBondContact O-CD1 3.37Å; K52-F298 HydrophobicContact CB-CD1 4.03Å; K52-F298 HydrophobicContact CB-CG 4.42Å; K52-F298 HydrophobicContact CD-CB 3.94Å; K52-F298 HydrophobicContact CD-CG 4.22Å; K52-F298 WeakPolarHBondContact CE-O 3.44Å; K52-F298 HydrophobicContact CG-CB 4.3Å; K52-F298 PolarHBondContact NZ-O 2.89Å; L267-F298 HydrophobicContact CB-CB 4.25Å; L267-F298 HydrophobicContact CB-CD1 4.34Å; L267-F298 HydrophobicContact CB-CG 4.19Å; L267-F298 HydrophobicContact CD1-CD1 3.57Å; L267-F298 HydrophobicContact CD1-CD2 4.37Å; L267-F298 HydrophobicContact CD1-CE1 3.41Å; L267-F298 VanDerWaalsContact CD1-CE1 3.41Å; L267-F298 HydrophobicContact CD1-CE2 4.22Å; L267-F298 HydrophobicContact CD1-CG 4.06Å; L267-F298 HydrophobicContact CD1-CZ 3.75Å; L267-F298 WeakPolarHBondContact O-CA 3.31Å; L267-F298 PolarHBondContact O-N 3.03Å; F298-Y301 HydrophobicContact CD2-CD2 4.17Å; F298-Y301 AromaticContact CD2-CE2 3.53Å; F298-Y301 HydrophobicContact CD2-CE2 3.53Å; F298-Y301 HydrophobicContact CE2-CD2 4.23Å; F298-Y301 AromaticContact CE2-CE2 3.84Å; F298-Y301 HydrophobicContact CE2-CE2 3.84Å; F298-F307 HydrophobicContact CE2-CZ 4.01Å
299P94.4Very high93.5Very high15 Ų1529.2 Ų29.210%0.09715%0.151CC..  trans-62.2-178.5-178.931-39000111.9K12 F190 N296 Y301K12-P299 PolarHBondContact NZ-O 3.1Å; F190-P299 HydrophobicContact CD1-CB 4.33Å; F190-P299 HydrophobicContact CD1-CG 3.75Å; F190-P299 HydrophobicContact CE1-CB 4.08Å; F190-P299 HydrophobicContact CE1-CG 4.02Å; N296-P299 HydrophobicContact CB-CB 4.17Å; P299-Y301 VanDerWaalsContact C-N 3.26Å; P299-Y301 HydrophobicContact CG-CD1 4.18Å; P299-Y301 HydrophobicContact CG-CD2 4.5Å; P299-Y301 HydrophobicContact CG-CE1 3.78Å; P299-Y301 HydrophobicContact CG-CE2 4.18Å; P299-Y301 WeakPolarHBondContact O-CD2 3.46Å; P299-Y301 WeakPolarHBondContact O-CE2 3.39Å; P299-Y301 PolarHBondContact O-N 2.86Å
300S91.9Very high93.8Very high59 Ų5929.9 Ų29.941%0.41315%0.153SC..  trans-67.1-22.9-177.156.20000114.4K302S300-K302 PolarHBondContact O-N 3.32Å
301Y93.3Very high93.9Very high5 Ų529.2 Ų29.22%0.0215%0.151CC..  trans53.423.1-174.7-58.4-72.3000114.5F190 V191 V192 L267 F268 F298 P299 N303 V304 F307F190-Y301 HydrophobicContact CB-CD1 3.92Å; F190-Y301 HydrophobicContact CB-CE1 4.1Å; F190-Y301 AromaticContact CD1-CD1 3.88Å; F190-Y301 HydrophobicContact CD1-CD1 3.88Å; F190-Y301 HydrophobicContact CD1-CE1 4.24Å; F190-Y301 HydrophobicContact CG-CD1 4.19Å; V191-Y301 PolarHBondContact O-OH 2.97Å; V192-Y301 HydrophobicContact CG2-CD1 3.93Å; V192-Y301 HydrophobicContact CG2-CE1 3.55Å; L267-Y301 WeakPolarHBondContact CA-OH 3.31Å; L267-Y301 WeakPolarHBondContact CB-OH 3.23Å; F268-Y301 PolarHBondContact N-OH 2.9Å; F298-Y301 HydrophobicContact CD2-CD2 4.17Å; F298-Y301 AromaticContact CD2-CE2 3.53Å; F298-Y301 HydrophobicContact CD2-CE2 3.53Å; F298-Y301 HydrophobicContact CE2-CD2 4.23Å; F298-Y301 AromaticContact CE2-CE2 3.84Å; F298-Y301 HydrophobicContact CE2-CE2 3.84Å; P299-Y301 VanDerWaalsContact C-N 3.26Å; P299-Y301 HydrophobicContact CG-CD1 4.18Å; P299-Y301 HydrophobicContact CG-CD2 4.5Å; P299-Y301 HydrophobicContact CG-CE1 3.78Å; P299-Y301 HydrophobicContact CG-CE2 4.18Å; P299-Y301 WeakPolarHBondContact O-CD2 3.46Å; P299-Y301 WeakPolarHBondContact O-CE2 3.39Å; P299-Y301 PolarHBondContact O-N 2.86Å; Y301-N303 PolarHBondContact O-N 3.22Å; Y301-V304 HydrophobicContact CD1-CG2 3.99Å; Y301-V304 PolarHBondContact O-N 3.13Å; Y301-F307 VanDerWaalsContact CB-CD2 3.47Å; Y301-F307 HydrophobicContact CD1-CD2 4.04Å; Y301-F307 HydrophobicContact CD1-CE2 4.08Å; Y301-F307 AromaticContact CD2-CD2 3.66Å; Y301-F307 HydrophobicContact CD2-CD2 3.66Å; Y301-F307 HydrophobicContact CD2-CE1 4.35Å; Y301-F307 AromaticContact CD2-CE2 3.1Å; Y301-F307 HydrophobicContact CD2-CE2 3.1Å; Y301-F307 HydrophobicContact CD2-CG 4.48Å; Y301-F307 AromaticContact CD2-CZ 3.51Å; Y301-F307 HydrophobicContact CD2-CZ 3.51Å; Y301-F307 HydrophobicContact CE1-CE2 4.4Å; Y301-F307 HydrophobicContact CE2-CD2 4.33Å; Y301-F307 AromaticContact CE2-CE2 3.45Å; Y301-F307 HydrophobicContact CE2-CE2 3.45Å; Y301-F307 VanDerWaalsContact CE2-CE2 3.45Å; Y301-F307 AromaticContact CE2-CZ 3.89Å; Y301-F307 HydrophobicContact CE2-CZ 3.89Å; Y301-F307 AromaticContact CG-CD2 3.47Å; Y301-F307 HydrophobicContact CG-CD2 3.47Å; Y301-F307 VanDerWaalsContact CG-CD2 3.47Å; Y301-F307 AromaticContact CG-CE2 3.44Å; Y301-F307 HydrophobicContact CG-CE2 3.44Å; Y301-F307 VanDerWaalsContact CG-CE2 3.44Å; Y301-F307 HydrophobicContact CG-CG 4.28Å; Y301-F307 HydrophobicContact CG-CZ 4.21Å
302K87.1Confident93.9Very high154 Ų15429.3 Ų29.367%0.6715%0.151SC*.THydrogen-bonded Turntrans-54.2-31.5-174.3-175.1-176.9173.4-167.40113.4S300S300-K302 PolarHBondContact O-N 3.32Å
303N84.5Confident93.8Very high44 Ų4430.4 Ų30.424%0.23516%0.157CC..THydrogen-bonded Turntrans-103.512.5-177.9-54.6-25.5000113.3T199 D226 Y301T199-N303 HydrophobicContact CG2-CB 3.69Å; D226-N303 PolarHBondContact OD1-ND2 3.04Å; D226-N303 PolarHBondContact OD2-ND2 3.37Å; D226-N303 PolarHBondContact OD2-OD1 2.9Å; Y301-N303 PolarHBondContact O-N 3.22Å
304V89.6Confident93.8Very high9 Ų929.2 Ų29.26%0.05515%0.151CC..  trans-97.897.2175-177.20000108.3F190 Y301 G306 F307 Y310F190-V304 HydrophobicContact CB-CG2 3.54Å; F190-V304 HydrophobicContact CD2-CG2 3.92Å; F190-V304 HydrophobicContact CG-CG2 3.8Å; Y301-V304 HydrophobicContact CD1-CG2 3.99Å; Y301-V304 PolarHBondContact O-N 3.13Å; V304-G306 PolarHBondContact O-N 3.37Å; V304-F307 HydrophobicContact CB-CB 4.28Å; V304-F307 HydrophobicContact CG1-CB 4.29Å; V304-F307 WeakPolarHBondContact O-CB 3.28Å; V304-F307 PolarHBondContact O-N 2.86Å; V304-F307 VanDerWaalsContact O-N 3.14Å; V304-Y310 HydrophobicContact CG1-CD2 4.19Å; V304-Y310 HydrophobicContact CG1-CE2 4.42Å
305N89.3Confident93.8Very high141 Ų14128.2 Ų28.275%0.75415%0.146SC*.THydrogen-bonded Turntrans-61.4132.8174.8-64.6-23.4000109.8F307 Y310N305-F307 VanDerWaalsContact C-N 3.31Å; N305-Y310 WeakPolarHBondContact O-CE2 3.15Å
306G90.9Very high93.9Very high5 Ų528.7 Ų28.75%0.05215%0.147CC..THydrogen-bonded Turntrans69.924.9-175.200000113.7V304 L308 F309 Y310 V331V304-G306 PolarHBondContact O-N 3.37Å; G306-L308 PolarHBondContact O-N 3.02Å; G306-L308 VanDerWaalsContact O-N 3.16Å; G306-F309 VanDerWaalsContact O-CB 3.32Å; G306-F309 WeakPolarHBondContact O-CB 3.5Å; G306-F309 PolarHBondContact O-N 2.9Å; G306-Y310 WeakPolarHBondContact O-CD2 3.25Å; G306-Y310 PolarHBondContact O-N 2.83Å; G306-V331 VanDerWaalsContact CA-O 3.3Å; G306-V331 WeakPolarHBondContact CA-O 3.41Å; G306-V331 PolarHBondContact N-O 3.32Å
307F94.2Very high93.9Very high12 Ų1231.6 Ų31.65%0.05316%0.16CC..Hα-helixtrans-47.5-44.3177.5167.5-106.4000112.8I16 V192 F298 Y301 V304 N305 F309 Y310 L311I16-F307 HydrophobicContact CB-CD1 4.2Å; I16-F307 HydrophobicContact CB-CE1 3.76Å; I16-F307 HydrophobicContact CD1-CE1 4.13Å; I16-F307 HydrophobicContact CG1-CE1 4.18Å; I16-F307 HydrophobicContact CG2-CE1 4.43Å; V192-F307 HydrophobicContact CG1-CE2 4.45Å; V192-F307 HydrophobicContact CG2-CD2 3.85Å; V192-F307 HydrophobicContact CG2-CE2 3.77Å; F298-F307 HydrophobicContact CE2-CZ 4.01Å; Y301-F307 VanDerWaalsContact CB-CD2 3.47Å; Y301-F307 HydrophobicContact CD1-CD2 4.04Å; Y301-F307 HydrophobicContact CD1-CE2 4.08Å; Y301-F307 AromaticContact CD2-CD2 3.66Å; Y301-F307 HydrophobicContact CD2-CD2 3.66Å; Y301-F307 HydrophobicContact CD2-CE1 4.35Å; Y301-F307 AromaticContact CD2-CE2 3.1Å; Y301-F307 HydrophobicContact CD2-CE2 3.1Å; Y301-F307 HydrophobicContact CD2-CG 4.48Å; Y301-F307 AromaticContact CD2-CZ 3.51Å; Y301-F307 HydrophobicContact CD2-CZ 3.51Å; Y301-F307 HydrophobicContact CE1-CE2 4.4Å; Y301-F307 HydrophobicContact CE2-CD2 4.33Å; Y301-F307 AromaticContact CE2-CE2 3.45Å; Y301-F307 HydrophobicContact CE2-CE2 3.45Å; Y301-F307 VanDerWaalsContact CE2-CE2 3.45Å; Y301-F307 AromaticContact CE2-CZ 3.89Å; Y301-F307 HydrophobicContact CE2-CZ 3.89Å; Y301-F307 AromaticContact CG-CD2 3.47Å; Y301-F307 HydrophobicContact CG-CD2 3.47Å; Y301-F307 VanDerWaalsContact CG-CD2 3.47Å; Y301-F307 AromaticContact CG-CE2 3.44Å; Y301-F307 HydrophobicContact CG-CE2 3.44Å; Y301-F307 VanDerWaalsContact CG-CE2 3.44Å; Y301-F307 HydrophobicContact CG-CG 4.28Å; Y301-F307 HydrophobicContact CG-CZ 4.21Å; V304-F307 HydrophobicContact CB-CB 4.28Å; V304-F307 HydrophobicContact CG1-CB 4.29Å; V304-F307 WeakPolarHBondContact O-CB 3.28Å; V304-F307 PolarHBondContact O-N 2.86Å; V304-F307 VanDerWaalsContact O-N 3.14Å; N305-F307 VanDerWaalsContact C-N 3.31Å; F307-F309 VanDerWaalsContact C-N 3.33Å; F307-F309 PolarHBondContact O-N 3Å; F307-Y310 PolarHBondContact O-N 2.92Å; F307-L311 HydrophobicContact CE1-CB 4.4Å; F307-L311 HydrophobicContact CE1-CD2 3.86Å; F307-L311 HydrophobicContact CE2-CB 4.36Å; F307-L311 HydrophobicContact CZ-CB 4.12Å; F307-L311 HydrophobicContact CZ-CD1 4.35Å; F307-L311 HydrophobicContact CZ-CD2 3.85Å; F307-L311 HydrophobicContact CZ-CG 4.33Å; F307-L311 WeakPolarHBondContact O-CB 3.19Å; F307-L311 PolarHBondContact O-N 2.78Å
308L94.6Very high93.9Very high20 Ų2035.3 Ų35.311%0.10518%0.176CC..Hα-helixtrans-65.8-35.3-179.2-66.2177.5000112.7I16 L18 S20 L21 G306 L311 E312I16-L308 WeakPolarHBondContact O-CD2 3.2Å; L18-L308 HydrophobicContact CD1-CD2 4.35Å; S20-L308 WeakPolarHBondContact OG-CD1 3.43Å; L21-L308 HydrophobicContact CD1-CD2 4.16Å; G306-L308 PolarHBondContact O-N 3.02Å; G306-L308 VanDerWaalsContact O-N 3.16Å; L308-L311 HydrophobicContact CD2-CD2 4.46Å; L308-L311 PolarHBondContact O-N 2.88Å; L308-E312 WeakPolarHBondContact O-CB 3.34Å; L308-E312 PolarHBondContact O-N 2.94Å
309F94.2Very high94Very high6 Ų636 Ų363%0.02618%0.18CC..Hα-helixtrans-61.4-49.1173.5169.1-92.3000111G306 F307 L311 E312 N313 L324 N326 D330 V331G306-F309 VanDerWaalsContact O-CB 3.32Å; G306-F309 WeakPolarHBondContact O-CB 3.5Å; G306-F309 PolarHBondContact O-N 2.9Å; F307-F309 VanDerWaalsContact C-N 3.33Å; F307-F309 PolarHBondContact O-N 3Å; F309-L311 PolarHBondContact O-N 2.92Å; F309-E312 PolarHBondContact O-N 2.93Å; F309-N313 WeakPolarHBondContact CE1-ND2 3.28Å; F309-N313 WeakPolarHBondContact CZ-ND2 3.35Å; F309-N313 WeakPolarHBondContact O-CB 3.23Å; F309-N313 PolarHBondContact O-N 2.95Å; F309-L324 HydrophobicContact CD2-CB 3.87Å; F309-L324 HydrophobicContact CD2-CD1 4.02Å; F309-L324 HydrophobicContact CE2-CB 3.46Å; F309-L324 VanDerWaalsContact CE2-CB 3.46Å; F309-L324 HydrophobicContact CE2-CD1 4.47Å; F309-L324 HydrophobicContact CZ-CB 4.39Å; F309-L324 WeakPolarHBondContact CZ-O 3.28Å; F309-N326 VanDerWaalsContact CE1-OD1 3.23Å; F309-N326 WeakPolarHBondContact CE1-OD1 3.38Å; F309-N326 WeakPolarHBondContact CZ-OD1 3.29Å; F309-D330 HydrophobicContact CD2-CB 4.06Å; F309-V331 HydrophobicContact CD1-CG2 4.14Å; F309-V331 HydrophobicContact CD2-CG2 3.98Å; F309-V331 HydrophobicContact CE1-CG2 4.26Å; F309-V331 HydrophobicContact CE2-CG2 4.09Å; F309-V331 HydrophobicContact CG-CG2 4Å; F309-V331 HydrophobicContact CZ-CG2 4.24Å
310Y96Very high94.1Very high51 Ų5140.9 Ų40.920%0.221%0.214CC..Hα-helixtrans-66.3-38.1177.8-59.7-60.7000112.4H195 V304 N305 G306 F307 N313 L314H195-Y310 HydrophobicContact CB-CD1 3.61Å; H195-Y310 HydrophobicContact CB-CE1 4Å; H195-Y310 HydrophobicContact CB-CG 3.91Å; H195-Y310 AromaticContact CD2-CD1 3.99Å; H195-Y310 AromaticContact CD2-CD2 3.44Å; H195-Y310 VanDerWaalsContact CD2-CD2 3.44Å; H195-Y310 WeakPolarHBondContact CD2-CD2 3.36Å; H195-Y310 AromaticContact CD2-CE2 3.44Å; H195-Y310 VanDerWaalsContact CD2-CE2 3.44Å; H195-Y310 WeakPolarHBondContact CD2-CE2 3.33Å; H195-Y310 AromaticContact CD2-CG 3.72Å; H195-Y310 AromaticContact CD2-CZ 3.74Å; H195-Y310 AromaticContact CE1-CE1 3.91Å; H195-Y310 AromaticContact CE1-CE2 3.68Å; H195-Y310 AromaticContact CE1-CZ 3.38Å; H195-Y310 PolarHBondContact CE1-OH 3.46Å; H195-Y310 AromaticContact CG-CD1 3.57Å; H195-Y310 AromaticContact CG-CD2 3.91Å; H195-Y310 AromaticContact CG-CE1 3.54Å; H195-Y310 AromaticContact CG-CE2 3.87Å; H195-Y310 AromaticContact CG-CG 3.76Å; H195-Y310 AromaticContact CG-CZ 3.69Å; H195-Y310 AromaticContact ND1-CE1 3.48Å; H195-Y310 WeakPolarHBondContact ND1-CE1 3.44Å; H195-Y310 AromaticContact ND1-CZ 3.47Å; H195-Y310 AromaticContact NE2-CD2 3.82Å; H195-Y310 AromaticContact NE2-CE2 3.32Å; H195-Y310 VanDerWaalsContact NE2-CE2 3.32Å; H195-Y310 WeakPolarHBondContact NE2-CE2 3.22Å; H195-Y310 AromaticContact NE2-CZ 3.56Å; V304-Y310 HydrophobicContact CG1-CD2 4.19Å; V304-Y310 HydrophobicContact CG1-CE2 4.42Å; N305-Y310 WeakPolarHBondContact O-CE2 3.15Å; G306-Y310 WeakPolarHBondContact O-CD2 3.25Å; G306-Y310 PolarHBondContact O-N 2.83Å; F307-Y310 PolarHBondContact O-N 2.92Å; Y310-N313 PolarHBondContact O-N 2.97Å; Y310-L314 WeakPolarHBondContact O-CB 3.5Å; Y310-L314 PolarHBondContact O-N 3.24Å
311L97.1Very high94.3Very high0 Ų039.6 Ų39.60%020%0.202CC..Hα-helixtrans-63.7-45.3175.9178.966.6000111.5L18 L50 V192 L267 F307 L308 F309 L314 I315L18-L311 HydrophobicContact CD1-CD2 4.03Å; L50-L311 HydrophobicContact CD1-CD1 4.01Å; L50-L311 HydrophobicContact CD2-CD1 4.3Å; L50-L311 HydrophobicContact CD2-CD2 4Å; V192-L311 HydrophobicContact CG1-CB 4.5Å; L267-L311 HydrophobicContact CD1-CD1 3.96Å; L267-L311 HydrophobicContact CD2-CD1 4.1Å; F307-L311 HydrophobicContact CE1-CB 4.4Å; F307-L311 HydrophobicContact CE1-CD2 3.86Å; F307-L311 HydrophobicContact CE2-CB 4.36Å; F307-L311 HydrophobicContact CZ-CB 4.12Å; F307-L311 HydrophobicContact CZ-CD1 4.35Å; F307-L311 HydrophobicContact CZ-CD2 3.85Å; F307-L311 HydrophobicContact CZ-CG 4.33Å; F307-L311 WeakPolarHBondContact O-CB 3.19Å; F307-L311 PolarHBondContact O-N 2.78Å; L308-L311 HydrophobicContact CD2-CD2 4.46Å; L308-L311 PolarHBondContact O-N 2.88Å; F309-L311 PolarHBondContact O-N 2.92Å; L311-L314 PolarHBondContact O-N 2.95Å; L311-I315 HydrophobicContact CG-CD1 4.29Å; L311-I315 WeakPolarHBondContact O-CG1 3.22Å; L311-I315 PolarHBondContact O-N 3.32Å; L311-I315 VanDerWaalsContact O-N 3.08Å
312E96Very high94.3Very high1 Ų144.1 Ų44.11%0.00523%0.232CC..Hα-helixtrans-66.1-40.4177.5-168.6177.3152.300110.8L21 R26 L29 L308 F309 L314 I315 R316 L324L21-E312 WeakPolarHBondContact CD2-OE2 3.29Å; R26-E312 IonicContact CZ-OE1 3.68Å; R26-E312 IonicContact CZ-OE2 3.94Å; R26-E312 IonicContact NE-OE1 3.93Å; R26-E312 PolarHBondContact NE-OE1 2.82Å; R26-E312 IonicContact NE-OE2 3.81Å; R26-E312 PolarHBondContact NE-OE2 2.89Å; R26-E312 VanDerWaalsContact NE-OE2 3.14Å; R26-E312 IonicContact NH2-OE1 2.6Å; R26-E312 IonicContact NH2-OE2 3.33Å; R26-E312 PolarHBondContact NH2-OE2 3.41Å; L29-E312 HydrophobicContact CD2-CG 4.11Å; L308-E312 WeakPolarHBondContact O-CB 3.34Å; L308-E312 PolarHBondContact O-N 2.94Å; F309-E312 PolarHBondContact O-N 2.93Å; E312-L314 PolarHBondContact O-N 3.09Å; E312-I315 WeakPolarHBondContact O-CB 3.38Å; E312-I315 PolarHBondContact O-N 3.2Å; E312-I315 VanDerWaalsContact O-N 3.17Å; E312-R316 HydrophobicContact CG-CG 4.32Å; E312-R316 WeakPolarHBondContact O-CB 3.29Å; E312-R316 VanDerWaalsContact O-CG 3.26Å; E312-R316 WeakPolarHBondContact O-CG 3.42Å; E312-R316 PolarHBondContact O-N 3.31Å; E312-R316 IonicContact OE1-CZ 3.27Å; E312-R316 VanDerWaalsContact OE1-CZ 3.27Å; E312-R316 IonicContact OE1-NE 2.82Å; E312-R316 PolarHBondContact OE1-NE 3.38Å; E312-R316 IonicContact OE1-NH2 2.85Å; E312-R316 PolarHBondContact OE1-NH2 2.99Å; E312-L324 HydrophobicContact CB-CD1 4.05Å; E312-L324 HydrophobicContact CG-CD1 4.07Å
313N96.5Very high94.7Very high23 Ų2341.8 Ų41.812%0.12323%0.226CC..Hα-helixtrans-63.6-39.6175.1-86.5-15.6000113.1F309 Y310 I315 R316 E317 L323 L324F309-N313 WeakPolarHBondContact CE1-ND2 3.28Å; F309-N313 WeakPolarHBondContact CZ-ND2 3.35Å; F309-N313 WeakPolarHBondContact O-CB 3.23Å; F309-N313 PolarHBondContact O-N 2.95Å; Y310-N313 PolarHBondContact O-N 2.97Å; N313-I315 VanDerWaalsContact C-N 3.32Å; N313-I315 PolarHBondContact O-N 2.96Å; N313-R316 PolarHBondContact O-N 2.7Å; N313-E317 WeakPolarHBondContact O-CB 3.49Å; N313-E317 PolarHBondContact O-N 3.44Å; N313-L323 HydrophobicContact CB-CD2 4.29Å; N313-L323 WeakPolarHBondContact OD1-CA 3.17Å; N313-L324 PolarHBondContact ND2-O 3.02Å; N313-L324 WeakPolarHBondContact OD1-CB 3.49Å; N313-L324 PolarHBondContact OD1-N 3.35Å
314L97.9Very high95.1Very high4 Ų441.1 Ų41.12%0.02122%0.223CC..Hα-helixtrans-57.9-45.9170.9170.663.4000111.2I85 D266 L267 Y310 L311 E312 K318I85-L314 HydrophobicContact CD1-CG 4.33Å; I85-L314 HydrophobicContact CG2-CD2 3.99Å; D266-L314 HydrophobicContact CB-CD1 3.87Å; D266-L314 HydrophobicContact CB-CD2 3.72Å; D266-L314 HydrophobicContact CB-CG 4.45Å; L267-L314 HydrophobicContact CD2-CD2 3.66Å; L267-L314 HydrophobicContact CG-CD2 4.08Å; Y310-L314 WeakPolarHBondContact O-CB 3.5Å; Y310-L314 PolarHBondContact O-N 3.24Å; L311-L314 PolarHBondContact O-N 2.95Å; E312-L314 PolarHBondContact O-N 3.09Å; L314-K318 HydrophobicContact CD1-CG 4.29Å; L314-K318 WeakPolarHBondContact O-CG 3.41Å; L314-K318 PolarHBondContact O-N 3.03Å
315I97.7Very high95Very high0 Ų044 Ų440%024%0.243CC..Hα-helixtrans-63.4-44.4177.7-69.7164.3000111.1V4 L29 F31 V48 L50 I85 L311 E312 N313 K318 L319V4-I315 HydrophobicContact CG1-CD1 4.33Å; V4-I315 HydrophobicContact CG2-CG2 3.76Å; L29-I315 HydrophobicContact CD1-CG2 4.3Å; L29-I315 HydrophobicContact CD2-CG2 4.12Å; F31-I315 HydrophobicContact CE1-CD1 3.69Å; F31-I315 HydrophobicContact CZ-CD1 3.95Å; V48-I315 HydrophobicContact CG2-CG2 4.49Å; L50-I315 HydrophobicContact CD2-CD1 4.5Å; I85-I315 HydrophobicContact CD1-CG1 3.69Å; L311-I315 HydrophobicContact CG-CD1 4.29Å; L311-I315 WeakPolarHBondContact O-CG1 3.22Å; L311-I315 PolarHBondContact O-N 3.32Å; L311-I315 VanDerWaalsContact O-N 3.08Å; E312-I315 WeakPolarHBondContact O-CB 3.38Å; E312-I315 PolarHBondContact O-N 3.2Å; E312-I315 VanDerWaalsContact O-N 3.17Å; N313-I315 VanDerWaalsContact C-N 3.32Å; N313-I315 PolarHBondContact O-N 2.96Å; I315-K318 PolarHBondContact O-N 3.47Å; I315-L319 HydrophobicContact CG2-CD1 3.79Å; I315-L319 WeakPolarHBondContact O-CB 3.44Å; I315-L319 WeakPolarHBondContact O-CG 3.16Å; I315-L319 PolarHBondContact O-N 3.44Å
316R97.3Very high94.3Very high11 Ų1142.5 Ų42.54%0.04224%0.235CC..Hα-helixtrans-62.2-45.5179-74.7170.1167.9-64.8-14.4111.3D28 E312 N313 L319 S320 L321 P322 L323D28-R316 IonicContact OD1-CZ 3.71Å; D28-R316 IonicContact OD1-NH1 3.64Å; D28-R316 IonicContact OD1-NH2 2.92Å; D28-R316 PolarHBondContact OD1-NH2 3.2Å; D28-R316 IonicContact OD2-CZ 3.56Å; D28-R316 IonicContact OD2-NH1 2.73Å; D28-R316 PolarHBondContact OD2-NH1 3Å; D28-R316 IonicContact OD2-NH2 3.54Å; E312-R316 HydrophobicContact CG-CG 4.32Å; E312-R316 WeakPolarHBondContact O-CB 3.29Å; E312-R316 VanDerWaalsContact O-CG 3.26Å; E312-R316 WeakPolarHBondContact O-CG 3.42Å; E312-R316 PolarHBondContact O-N 3.31Å; E312-R316 IonicContact OE1-CZ 3.27Å; E312-R316 VanDerWaalsContact OE1-CZ 3.27Å; E312-R316 IonicContact OE1-NE 2.82Å; E312-R316 PolarHBondContact OE1-NE 3.38Å; E312-R316 IonicContact OE1-NH2 2.85Å; E312-R316 PolarHBondContact OE1-NH2 2.99Å; N313-R316 PolarHBondContact O-N 2.7Å; R316-L319 CarbonylContact O-C 3.6Å; R316-L319 PolarHBondContact O-N 3.38Å; R316-L319 VanDerWaalsContact O-N 3.13Å; R316-S320 PolarHBondContact O-N 2.71Å; R316-L321 HydrophobicContact CB-CB 4.02Å; R316-L321 HydrophobicContact CG-CB 4.13Å; R316-L321 HydrophobicContact CG-CD1 4.42Å; R316-L321 PolarHBondContact O-N 3.06Å; R316-P322 VanDerWaalsContact CD-O 3.32Å; R316-P322 WeakPolarHBondContact CD-O 3.41Å; R316-P322 PolarHBondContact NH1-O 3.33Å; R316-L323 HydrophobicContact CB-CD2 4Å
317E97.1Very high92.9Very high93 Ų9350 Ų5044%0.43527%0.274SS..Hα-helixtrans-58.4-50.5175.8-169.7-164.1160.400111.3N313 L319 S320 L323N313-E317 WeakPolarHBondContact O-CB 3.49Å; N313-E317 PolarHBondContact O-N 3.44Å; E317-L319 PolarHBondContact O-N 3.21Å; E317-S320 PolarHBondContact O-N 3.4Å; E317-L323 HydrophobicContact CB-CD2 4.15Å
318K97Very high90.9Very high84 Ų8451 Ų5137%0.36528%0.282SS..Hα-helixtrans-56.5-34.5175.9-69.7-73.2-174.8-162.80112.4L83 I85 D266 L314 I315L83-K318 HydrophobicContact CD1-CB 3.95Å; L83-K318 WeakPolarHBondContact CD1-O 3.46Å; I85-K318 HydrophobicContact CD1-CG 4.26Å; D266-K318 WeakPolarHBondContact OD2-CE 3.38Å; D266-K318 IonicContact OD2-NZ 2.7Å; D266-K318 PolarHBondContact OD2-NZ 3.26Å; L314-K318 HydrophobicContact CD1-CG 4.29Å; L314-K318 WeakPolarHBondContact O-CG 3.41Å; L314-K318 PolarHBondContact O-N 3.03Å; I315-K318 PolarHBondContact O-N 3.47Å
319L97Very high88.9Confident20 Ų2055.9 Ų55.911%0.10531%0.309CS..THydrogen-bonded Turntrans-89-1.2178.7-73.1172.6000114.4K2 L29 D47 V48 L83 I315 R316 E317 L321K2-L319 HydrophobicContact CB-CD1 3.85Å; K2-L319 HydrophobicContact CD-CD2 4.12Å; K2-L319 HydrophobicContact CG-CD1 4.15Å; K2-L319 HydrophobicContact CG-CD2 4.33Å; L29-L319 HydrophobicContact CD1-CD1 3.74Å; D47-L319 HydrophobicContact CB-CD2 3.67Å; V48-L319 HydrophobicContact CG2-CD1 3.86Å; V48-L319 HydrophobicContact CG2-CD2 3.67Å; V48-L319 HydrophobicContact CG2-CG 3.65Å; L83-L319 HydrophobicContact CD1-CD2 4.46Å; I315-L319 HydrophobicContact CG2-CD1 3.79Å; I315-L319 WeakPolarHBondContact O-CB 3.44Å; I315-L319 WeakPolarHBondContact O-CG 3.16Å; I315-L319 PolarHBondContact O-N 3.44Å; R316-L319 CarbonylContact O-C 3.6Å; R316-L319 PolarHBondContact O-N 3.38Å; R316-L319 VanDerWaalsContact O-N 3.13Å; E317-L319 PolarHBondContact O-N 3.21Å; L319-L321 HydrophobicContact CB-CD1 3.96Å; L319-L321 HydrophobicContact CB-CG 3.83Å; L319-L321 HydrophobicContact CD1-CD1 3.95Å; L319-L321 PolarHBondContact O-N 3.46Å
320S96.1Very high87.1Confident116 Ų11656.7 Ų56.781%0.81131%0.313SS*.THydrogen-bonded Turntrans54.136.6-171.6-53.10000113.4R316 E317R316-S320 PolarHBondContact O-N 2.71Å; E317-S320 PolarHBondContact O-N 3.4Å
321L96.1Very high85.2Confident33 Ų3356.2 Ų56.217%0.17332%0.316CS..PPolyproline II helixtrans-90.5157.3172.5-65175.5000110.7K2 L29 R316 L319 L323K2-L321 HydrophobicContact CB-CD1 4.4Å; K2-L321 HydrophobicContact CG-CD1 4.11Å; K2-L321 HydrophobicContact CG-CD2 4.31Å; L29-L321 HydrophobicContact CD1-CD1 4.24Å; R316-L321 HydrophobicContact CB-CB 4.02Å; R316-L321 HydrophobicContact CG-CB 4.13Å; R316-L321 HydrophobicContact CG-CD1 4.42Å; R316-L321 PolarHBondContact O-N 3.06Å; L319-L321 HydrophobicContact CB-CD1 3.96Å; L319-L321 HydrophobicContact CB-CG 3.83Å; L319-L321 HydrophobicContact CD1-CD1 3.95Å; L319-L321 PolarHBondContact O-N 3.46Å; L321-L323 PolarHBondContact O-N 3.22Å
322P95Very high82.6Confident99 Ų9964.8 Ų64.864%0.64336%0.356SS*.PPolyproline II helixtrans-56133.6170.1-23.334.1000111.3R316R316-P322 VanDerWaalsContact CD-O 3.32Å; R316-P322 WeakPolarHBondContact CD-O 3.41Å; R316-P322 PolarHBondContact NH1-O 3.33Å
323L94.9Very high80.1Confident105 Ų10572 Ų7255%0.5539%0.387SS..PPolyproline II helixtrans-72.9148.7175.5-57.4-177.8000110.6N313 R316 E317 L321N313-L323 HydrophobicContact CB-CD2 4.29Å; N313-L323 WeakPolarHBondContact OD1-CA 3.17Å; R316-L323 HydrophobicContact CB-CD2 4Å; E317-L323 HydrophobicContact CB-CD2 4.15Å; L321-L323 PolarHBondContact O-N 3.22Å
324L92.8Very high79.3Confident31 Ų3174.5 Ų74.516%0.16240%0.4CS..PPolyproline II helixtrans-66.6140.8168.6-56.8179.5000109.9F309 E312 N313F309-L324 HydrophobicContact CD2-CB 3.87Å; F309-L324 HydrophobicContact CD2-CD1 4.02Å; F309-L324 HydrophobicContact CE2-CB 3.46Å; F309-L324 VanDerWaalsContact CE2-CB 3.46Å; F309-L324 HydrophobicContact CE2-CD1 4.47Å; F309-L324 HydrophobicContact CZ-CB 4.39Å; F309-L324 WeakPolarHBondContact CZ-O 3.28Å; E312-L324 HydrophobicContact CB-CD1 4.05Å; E312-L324 HydrophobicContact CG-CD1 4.07Å; N313-L324 PolarHBondContact ND2-O 3.02Å; N313-L324 WeakPolarHBondContact OD1-CB 3.49Å; N313-L324 PolarHBondContact OD1-N 3.35Å
325S88.1Confident78.3Confident68 Ų6878.2 Ų78.248%0.47642%0.42SS..PPolyproline II helixtrans-82.5144.7175.155.30000111.8D327 S328S325-D327 PolarHBondContact O-N 2.95Å; S325-D327 VanDerWaalsContact O-N 3.08Å; S325-S328 PolarHBondContact O-N 3.13Å; S325-S328 PolarHBondContact O-OG 3.12Å
326N73.9Confident77.2Confident111 Ų11182.6 Ų82.659%0.59444%0.444SS*.THydrogen-bonded Turntrans-61-17.6175.5-73.4-11.3000114.3F309 S328 V331F309-N326 VanDerWaalsContact CE1-OD1 3.23Å; F309-N326 WeakPolarHBondContact CE1-OD1 3.38Å; F309-N326 WeakPolarHBondContact CZ-OD1 3.29Å; N326-S328 VanDerWaalsContact C-N 3.3Å; N326-S328 PolarHBondContact O-N 2.91Å; N326-V331 HydrophobicContact CB-CG2 4.39Å; N326-V331 WeakPolarHBondContact O-CG2 3.36Å
327D62.2Low76Confident161 Ų16186.8 Ų86.886%0.86147%0.467SS*.THydrogen-bonded Turntrans-79.3-8.1-178.9-63.4-33.2000113.8S325S325-D327 PolarHBondContact O-N 2.95Å; S325-D327 VanDerWaalsContact O-N 3.08Å
328S50.6Low74.7Confident34 Ų3486.4 Ų86.424%0.23847%0.469CS..SBendtrans-77149.7174.456.40000110.3S325 N326 D330 V331S325-S328 PolarHBondContact O-N 3.13Å; S325-S328 PolarHBondContact O-OG 3.12Å; N326-S328 VanDerWaalsContact C-N 3.3Å; N326-S328 PolarHBondContact O-N 2.91Å; S328-D330 VanDerWaalsContact CB-OD2 3.22Å; S328-D330 WeakPolarHBondContact CB-OD2 3.49Å; S328-D330 PolarHBondContact O-N 2.83Å; S328-D330 WeakPolarHBondContact OG-CB 3.34Å; S328-D330 PolarHBondContact OG-OD2 2.75Å; S328-V331 PolarHBondContact O-N 2.7Å
329N54.2Low73.2Confident123 Ų12386.5 Ų86.566%0.65848%0.476SS*.THydrogen-bonded Turntrans-53.12.5169.7-74.3-36.7000114K333N329-K333 WeakPolarHBondContact O-CG 3.07Å
330D55.8Low71.5Confident23 Ų2391.3 Ų91.312%0.12350%0.503CS..THydrogen-bonded Turntrans-78.2-26.8-177.6-59.6-42.3000113.1R26 F309 S328 Q332 K333R26-D330 IonicContact NH2-OD1 3.37Å; F309-D330 HydrophobicContact CD2-CB 4.06Å; S328-D330 VanDerWaalsContact CB-OD2 3.22Å; S328-D330 WeakPolarHBondContact CB-OD2 3.49Å; S328-D330 PolarHBondContact O-N 2.83Å; S328-D330 WeakPolarHBondContact OG-CB 3.34Å; S328-D330 PolarHBondContact OG-OD2 2.75Å; D330-Q332 VanDerWaalsContact C-N 3.28Å; D330-Q332 PolarHBondContact O-N 3.46Å; D330-K333 PolarHBondContact O-N 3.41Å
331V56.5Low69.6Low41 Ų4189.4 Ų89.425%0.24848%0.479CS..THydrogen-bonded Turntrans-72.9-25.1177.5-176.40000111.7G306 F309 N326 S328G306-V331 VanDerWaalsContact CA-O 3.3Å; G306-V331 WeakPolarHBondContact CA-O 3.41Å; G306-V331 PolarHBondContact N-O 3.32Å; F309-V331 HydrophobicContact CD1-CG2 4.14Å; F309-V331 HydrophobicContact CD2-CG2 3.98Å; F309-V331 HydrophobicContact CE1-CG2 4.26Å; F309-V331 HydrophobicContact CE2-CG2 4.09Å; F309-V331 HydrophobicContact CG-CG2 4Å; F309-V331 HydrophobicContact CZ-CG2 4.24Å; N326-V331 HydrophobicContact CB-CG2 4.39Å; N326-V331 WeakPolarHBondContact O-CG2 3.36Å; S328-V331 PolarHBondContact O-N 2.7Å
332Q42.6Very low67.4Low179 Ų17994.1 Ų94.184%0.83651%0.505SS*.THydrogen-bonded Turntrans-92.9-4.3179.2-66.1-173.7-1.600114D330D330-Q332 VanDerWaalsContact C-N 3.28Å; D330-Q332 PolarHBondContact O-N 3.46Å
333K42.4Very low64.9Low154 Ų15493.6 Ų93.667%0.6749%0.492SS*.  trans-97.70177.9-76.6175.3-178.9178.40111.9N329 D330N329-K333 WeakPolarHBondContact O-CG 3.07Å; D330-K333 PolarHBondContact O-N 3.41Å

Retrieved 333 of 333 residues in 131.6 ms (Link to these results)

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