G4VKD9_SCHMA Loading...

Thioredoxin peroxidase

Thiol-specific peroxidase that catalyzes the reduction of hydrogen peroxide and organic hydroperoxides to water and alcohols, respectively.

AlphaFold DB , UniProt , Accession G4VKD9, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 185 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
1M65Low93.4Very high202 Ų20291.2 Ų91.2100%0.99548%0.479SS*.  0128.20179.7173.461.800107
2V84.4Confident93.9Very high123 Ų12384.3 Ų84.375%0.74544%0.442SS*.  trans-83.9125.8179.8-179.40000108.7L4V2-L4 HydrophobicContact CG1-CD2 4.28Å; V2-L4 HydrophobicContact CG1-CG 4.34Å
3L94.9Very high94.2Very high34 Ų3487.7 Ų87.718%0.17845%0.451CS..  trans-78132173.6-76.5159.1000110.2P10 Y112 F127 L135 I138L3-P10 HydrophobicContact CD2-CG 3.61Å; L3-Y112 VanDerWaalsContact CD1-CA 3.47Å; L3-Y112 WeakPolarHBondContact CD1-O 3.5Å; L3-F127 HydrophobicContact CD1-CE1 4.31Å; L3-L135 HydrophobicContact CB-CD2 4.33Å; L3-L135 HydrophobicContact CD2-CD2 4.06Å; L3-I138 HydrophobicContact CB-CD1 3.9Å
4L97.1Very high94.5Very high92 Ų9282.4 Ų82.448%0.48243%0.428SS..  trans-133.7143.3177.6-67.2174.4000109V2 R7V2-L4 HydrophobicContact CG1-CD2 4.28Å; V2-L4 HydrophobicContact CG1-CG 4.34Å; L4-R7 HydrophobicContact CB-CG 4.22Å; L4-R7 WeakPolarHBondContact O-CB 3.48Å
5P97.9Very high94.8Very high68 Ų6881.1 Ų81.144%0.44242%0.42SS..THydrogen-bonded Turntrans-53.4155.8165.4-26.636.2000112.2R7 L135P5-R7 PolarHBondContact O-N 2.99Å; P5-L135 CarbonylContact C-O 3.47Å; P5-L135 WeakPolarHBondContact CA-O 3.1Å
6N97.5Very high95Very high115 Ų11576.1 Ų76.162%0.61539%0.393SS*.THydrogen-bonded Turntrans63.726.1-176.2-16042.1000114.3L135N6-L135 PolarHBondContact N-O 3.01Å
7R97.9Very high95.2Very high161 Ų16171.8 Ų71.861%0.60837%0.371SS*.EExtended strand (participates in β ladder)trans-120.8155.1168.5-58.2-60.7-178.1-174.81.1109.4L4 P5 A9 L135L4-R7 HydrophobicContact CB-CG 4.22Å; L4-R7 WeakPolarHBondContact O-CB 3.48Å; P5-R7 PolarHBondContact O-N 2.99Å; R7-A9 PolarHBondContact O-N 3.03Å; R7-L135 WeakPolarHBondContact O-CB 3.32Å; R7-L135 PolarHBondContact O-N 3.29Å
8P98.2Very high95.4Very high97 Ų9769.6 Ų69.663%0.6336%0.36SS*.EExtended strand (participates in β ladder)trans-52.8132.3171.3-25.334.9000110.8I134P8-I134 HydrophobicContact CG-CD1 4.17Å
9A98.6Very high95.4Very high5 Ų571.2 Ų71.24%0.04137%0.369CS..PPolyproline II helixtrans-66.2144.7171.900000109.4R7 E11 L27 I129 G133 L135R7-A9 PolarHBondContact O-N 3.03Å; A9-E11 PolarHBondContact O-N 2.85Å; A9-L27 HydrophobicContact CB-CD2 3.99Å; A9-I129 HydrophobicContact CB-CD1 3.73Å; A9-I129 HydrophobicContact CB-CG1 3.86Å; A9-I129 HydrophobicContact CB-CG2 3.87Å; A9-G133 PolarHBondContact N-O 3.06Å; A9-L135 HydrophobicContact CB-CB 4.17Å
10P98.4Very high95.4Very high18 Ų1869.1 Ų69.112%0.11737%0.365CS..PPolyproline II helixtrans-55.6128.6173.9-2332.1000110.8L3 A111 Y112L3-P10 HydrophobicContact CD2-CG 3.61Å; P10-A111 HydrophobicContact CB-CB 3.94Å; P10-A111 WeakPolarHBondContact CG-O 3.39Å; P10-Y112 HydrophobicContact CB-CD2 4.14Å; P10-Y112 HydrophobicContact CB-CE2 3.75Å; P10-Y112 HydrophobicContact CG-CD2 4.25Å; P10-Y112 HydrophobicContact CG-CE2 4.11Å; P10-Y112 WeakPolarHBondContact O-CE2 3.39Å; P10-Y112 PolarHBondContact O-OH 3.34Å
11E98Very high95.5Very high88 Ų8871 Ų7141%0.41137%0.373SS..PPolyproline II helixtrans-64.2140174-69.5-66.4159.900109.8A9 K28 R31A9-E11 PolarHBondContact O-N 2.85Å; E11-K28 VanDerWaalsContact OE2-CG 3.28Å; E11-K28 WeakPolarHBondContact OE2-CG 3.23Å; E11-R31 IonicContact OE1-CZ 2.72Å; E11-R31 IonicContact OE1-NH1 2.86Å; E11-R31 IonicContact OE1-NH2 3.66Å; E11-R31 PolarHBondContact OE1-NH2 2.91Å
12F98.5Very high97.1Very high9 Ų965 Ų654%0.03934%0.341CS..  trans-132.9155.5173.265.1-104.1000110.4C26 L27 L37 I70 L101 I108 Y112F12-C26 CarbonylContact O-C 3.49Å; F12-C26 WeakPolarHBondContact O-CA 3.35Å; F12-C26 WeakPolarHBondContact O-CB 3.38Å; F12-L27 HydrophobicContact CD1-CB 3.82Å; F12-L27 HydrophobicContact CD1-CD2 4.43Å; F12-L27 HydrophobicContact CD1-CG 4.49Å; F12-L27 HydrophobicContact CE1-CB 3.63Å; F12-L27 HydrophobicContact CE1-CD1 3.76Å; F12-L27 HydrophobicContact CE1-CD2 4.33Å; F12-L27 HydrophobicContact CE1-CG 4.08Å; F12-L27 HydrophobicContact CE2-CB 4.33Å; F12-L27 HydrophobicContact CG-CB 4.26Å; F12-L27 HydrophobicContact CZ-CB 3.89Å; F12-L27 HydrophobicContact CZ-CD1 4.11Å; F12-L27 PolarHBondContact O-N 3.24Å; F12-L37 HydrophobicContact CD1-CD2 4.04Å; F12-L37 HydrophobicContact CE1-CD1 4.49Å; F12-L37 HydrophobicContact CE1-CD2 3.8Å; F12-I70 HydrophobicContact CZ-CD1 4Å; F12-L101 HydrophobicContact CD2-CD2 3.72Å; F12-L101 HydrophobicContact CE2-CD2 3.79Å; F12-L101 HydrophobicContact CG-CD2 4.44Å; F12-I108 HydrophobicContact CB-CB 4.47Å; F12-I108 HydrophobicContact CB-CD1 4.06Å; F12-I108 HydrophobicContact CB-CG1 3.91Å; F12-I108 HydrophobicContact CB-CG2 3.79Å; F12-I108 HydrophobicContact CG-CG2 4.35Å; F12-Y112 HydrophobicContact CD1-CE2 4.1Å
13K98.3Very high97.8Very high128 Ų12863.2 Ų63.256%0.55732%0.323SS*.EExtended strand (participates in β ladder)trans-150133.2173.3179.2175.3175.5175.40108.4E24 I25 C26K13-E24 WeakPolarHBondContact CE-OE1 3.39Å; K13-E24 WeakPolarHBondContact CE-OE2 3.37Å; K13-E24 HydrophobicContact CG-CG 4.23Å; K13-E24 IonicContact NZ-OE1 2.63Å; K13-E24 PolarHBondContact NZ-OE1 3.24Å; K13-E24 IonicContact NZ-OE2 3.78Å; K13-I25 WeakPolarHBondContact CA-O 3.48Å; K13-C26 HydrophobicContact CB-CB 3.92Å; K13-C26 HydrophobicContact CG-CB 4.07Å
14G98.4Very high98Very high13 Ų1366.6 Ų66.613%0.13434%0.338CS..EExtended strand (participates in β ladder)trans-171.8170.4-178.900000113.5E24 I25G14-E24 WeakPolarHBondContact O-CA 3.24Å; G14-I25 PolarHBondContact N-O 2.9Å; G14-I25 PolarHBondContact O-N 3.2Å
15Q98.6Very high98Very high64 Ų6462.7 Ų62.730%0.29932%0.318SS..EExtended strand (participates in β ladder)trans-78.8132.7173.2-68.5-65.6-42.200109.5Q77 A102Q15-Q77 HydrophobicContact CB-CB 4.33Å; Q15-Q77 HydrophobicContact CB-CG 4.31Å; Q15-A102 WeakPolarHBondContact O-CB 3.38Å; Q15-A102 PolarHBondContact O-N 2.85Å
16A98.8Very high98.1Very high0 Ų060.7 Ų60.70%031%0.305CS..EExtended strand (participates in β ladder)trans-125.8152174.600000111.1I18 F22 K23 I25 P99 L100 L101A16-I18 HydrophobicContact CB-CD1 4.48Å; A16-I18 HydrophobicContact CB-CG1 4.23Å; A16-F22 WeakPolarHBondContact O-CA 3.39Å; A16-K23 PolarHBondContact N-O 3.37Å; A16-K23 PolarHBondContact O-N 3.24Å; A16-I25 HydrophobicContact CB-CD1 3.74Å; A16-I25 HydrophobicContact CB-CG1 3.96Å; A16-P99 HydrophobicContact CB-CB 4.23Å; A16-L100 CarbonylContact C-O 3.49Å; A16-L100 WeakPolarHBondContact CA-O 3.32Å; A16-L100 WeakPolarHBondContact CB-O 3.5Å; A16-L101 HydrophobicContact CB-CB 4.4Å; A16-L101 HydrophobicContact CB-CD1 4.25Å
17V98.7Very high98.1Very high3 Ų355.3 Ų55.32%0.01828%0.276CS..EExtended strand (participates in β ladder)trans-85122.1165.1-1780000108.2E21 F22 Q77 H80 L81 P99 L100V17-E21 CarbonylContact C-O 3.57Å; V17-E21 WeakPolarHBondContact CA-O 3.22Å; V17-F22 HydrophobicContact CG2-CD1 4.01Å; V17-F22 HydrophobicContact CG2-CE1 3.93Å; V17-Q77 HydrophobicContact CG2-CB 4.46Å; V17-Q77 WeakPolarHBondContact CG2-O 3.37Å; V17-H80 HydrophobicContact CB-CB 4.44Å; V17-H80 HydrophobicContact CG2-CB 3.67Å; V17-L81 HydrophobicContact CG1-CD1 4.09Å; V17-L81 HydrophobicContact CG2-CB 4.05Å; V17-P99 WeakPolarHBondContact O-CA 3.47Å; V17-L100 HydrophobicContact CB-CB 4.29Å; V17-L100 PolarHBondContact N-O 2.77Å; V17-L100 PolarHBondContact O-N 2.97Å
18I98.2Very high98.1Very high32 Ų3253.9 Ų53.916%0.16427%0.274CS..EExtended strand (participates in β ladder)trans-135.4116.8177.7-55-177.3000107.9A16 G20 E21 K23 I25 P99A16-I18 HydrophobicContact CB-CD1 4.48Å; A16-I18 HydrophobicContact CB-CG1 4.23Å; I18-G20 PolarHBondContact O-N 3.1Å; I18-E21 PolarHBondContact N-O 2.88Å; I18-E21 PolarHBondContact O-N 3.43Å; I18-E21 VanDerWaalsContact O-N 3.09Å; I18-K23 HydrophobicContact CB-CD 4.36Å; I18-K23 HydrophobicContact CD1-CB 4.14Å; I18-I25 HydrophobicContact CD1-CG2 3.69Å; I18-P99 HydrophobicContact CD1-CB 3.99Å; I18-P99 HydrophobicContact CD1-CG 3.9Å; I18-P99 HydrophobicContact CG1-CB 3.79Å; I18-P99 HydrophobicContact CG1-CG 3.99Å
19N95.6Very high98.1Very high100 Ų10054.2 Ų54.254%0.53527%0.271SS..THydrogen-bonded Turntrans51.743.6-176.8-56.5-22.5000112.2E21N19-E21 VanDerWaalsContact C-N 3.25Å; N19-E21 PolarHBondContact O-N 2.75Å
20G95.6Very high98.1Very high29 Ų2955.2 Ų55.230%0.29927%0.274SS..THydrogen-bonded Turntrans75.32.4179.800000115.8I18 L81I18-G20 PolarHBondContact O-N 3.1Å; G20-L81 WeakPolarHBondContact O-CD1 3.44Å
21E97.7Very high98Very high110 Ų11059.2 Ų59.251%0.51429%0.286SS..EExtended strand (participates in β ladder)trans-113.3150.8179.7-62.8-177.9151.500112V17 I18 N19 K23V17-E21 CarbonylContact C-O 3.57Å; V17-E21 WeakPolarHBondContact CA-O 3.22Å; I18-E21 PolarHBondContact N-O 2.88Å; I18-E21 PolarHBondContact O-N 3.43Å; I18-E21 VanDerWaalsContact O-N 3.09Å; N19-E21 VanDerWaalsContact C-N 3.25Å; N19-E21 PolarHBondContact O-N 2.75Å; E21-K23 WeakPolarHBondContact OE2-CE 3.32Å; E21-K23 IonicContact OE2-NZ 3.41Å; E21-K23 PolarHBondContact OE2-NZ 3.05Å
22F98.5Very high98.1Very high77 Ų7757.2 Ų57.234%0.33829%0.289SS..EExtended strand (participates in β ladder)trans-79.6123.8169.8-57.2-33.8000110.7A16 V17 Q77 Y78 L81A16-F22 WeakPolarHBondContact O-CA 3.39Å; V17-F22 HydrophobicContact CG2-CD1 4.01Å; V17-F22 HydrophobicContact CG2-CE1 3.93Å; F22-Q77 HydrophobicContact CD1-CB 3.96Å; F22-Q77 HydrophobicContact CD1-CG 3.86Å; F22-Q77 HydrophobicContact CD2-CG 4.4Å; F22-Q77 HydrophobicContact CE1-CB 3.9Å; F22-Q77 HydrophobicContact CE1-CG 3.77Å; F22-Q77 VanDerWaalsContact CE1-O 3.32Å; F22-Q77 WeakPolarHBondContact CE1-O 3.32Å; F22-Q77 HydrophobicContact CE2-CG 4.33Å; F22-Q77 HydrophobicContact CG-CG 4.19Å; F22-Q77 HydrophobicContact CZ-CG 4.02Å; F22-Y78 AromaticContact CE2-CD1 3.87Å; F22-Y78 HydrophobicContact CE2-CD1 3.87Å; F22-Y78 AromaticContact CE2-CE1 3.61Å; F22-Y78 HydrophobicContact CE2-CE1 3.61Å; F22-Y78 AromaticContact CZ-CD1 3.65Å; F22-Y78 HydrophobicContact CZ-CD1 3.65Å; F22-Y78 AromaticContact CZ-CE1 3.91Å; F22-Y78 HydrophobicContact CZ-CE1 3.91Å; F22-Y78 HydrophobicContact CZ-CG 4.42Å; F22-L81 HydrophobicContact CE1-CB 3.89Å; F22-L81 HydrophobicContact CE1-CD2 3.79Å; F22-L81 HydrophobicContact CE1-CG 4.41Å; F22-L81 HydrophobicContact CZ-CB 4.3Å; F22-L81 HydrophobicContact CZ-CD2 3.65Å
23K98.5Very high98.1Very high84 Ų8461 Ų6137%0.36531%0.306SS..EExtended strand (participates in β ladder)trans-134.6137.3175.5-66.9-176.1-179.8159.20109.9A16 I18 E21A16-K23 PolarHBondContact N-O 3.37Å; A16-K23 PolarHBondContact O-N 3.24Å; I18-K23 HydrophobicContact CB-CD 4.36Å; I18-K23 HydrophobicContact CD1-CB 4.14Å; E21-K23 WeakPolarHBondContact OE2-CE 3.32Å; E21-K23 IonicContact OE2-NZ 3.41Å; E21-K23 PolarHBondContact OE2-NZ 3.05Å
24E98.6Very high98.1Very high105 Ų10555.3 Ų55.349%0.49128%0.281SS..EExtended strand (participates in β ladder)trans-77.3127.8170.4-164.8167.673.600109.2K13 G14K13-E24 WeakPolarHBondContact CE-OE1 3.39Å; K13-E24 WeakPolarHBondContact CE-OE2 3.37Å; K13-E24 HydrophobicContact CG-CG 4.23Å; K13-E24 IonicContact NZ-OE1 2.63Å; K13-E24 PolarHBondContact NZ-OE1 3.24Å; K13-E24 IonicContact NZ-OE2 3.78Å; G14-E24 WeakPolarHBondContact O-CA 3.24Å
25I98.6Very high98.1Very high11 Ų1154.8 Ų54.86%0.05628%0.275CS..EExtended strand (participates in β ladder)trans-125.4152.5173.563.5173.4000109.8K13 G14 A16 I18 I70 P99 L101K13-I25 WeakPolarHBondContact CA-O 3.48Å; G14-I25 PolarHBondContact N-O 2.9Å; G14-I25 PolarHBondContact O-N 3.2Å; A16-I25 HydrophobicContact CB-CD1 3.74Å; A16-I25 HydrophobicContact CB-CG1 3.96Å; I18-I25 HydrophobicContact CD1-CG2 3.69Å; I25-I70 HydrophobicContact CD1-CD1 4.35Å; I25-I70 HydrophobicContact CD1-CG2 4.26Å; I25-P99 HydrophobicContact CD1-CB 4.07Å; I25-L101 HydrophobicContact CD1-CD1 4.17Å; I25-L101 HydrophobicContact CG1-CD1 3.92Å
26C98.4Very high98.1Very high25 Ų2551.8 Ų51.817%0.16926%0.261CS..EExtended strand (participates in β ladder)trans-137159.6170730000111.3F12 K13 K28 D29 Y30F12-C26 CarbonylContact O-C 3.49Å; F12-C26 WeakPolarHBondContact O-CA 3.35Å; F12-C26 WeakPolarHBondContact O-CB 3.38Å; K13-C26 HydrophobicContact CB-CB 3.92Å; K13-C26 HydrophobicContact CG-CB 4.07Å; C26-K28 PolarHBondContact O-N 3.33Å; C26-K28 VanDerWaalsContact O-N 3.13Å; C26-D29 PolarHBondContact N-OD2 3.49Å; C26-D29 WeakPolarHBondContact O-CB 3.28Å; C26-D29 PolarHBondContact O-N 2.98Å; C26-D29 PolarHBondContact SG-OD1 3.45Å; C26-D29 PolarHBondContact SG-OD2 3Å; C26-Y30 WeakPolarHBondContact O-CD2 3.48Å
27L98.6Very high98.1Very high2 Ų251.8 Ų51.81%0.0126%0.261CS..G310 helixtrans-59-29.3-179-179.157.1000112.6A9 F12 D29 Y30 R31 V35 I129A9-L27 HydrophobicContact CB-CD2 3.99Å; F12-L27 HydrophobicContact CD1-CB 3.82Å; F12-L27 HydrophobicContact CD1-CD2 4.43Å; F12-L27 HydrophobicContact CD1-CG 4.49Å; F12-L27 HydrophobicContact CE1-CB 3.63Å; F12-L27 HydrophobicContact CE1-CD1 3.76Å; F12-L27 HydrophobicContact CE1-CD2 4.33Å; F12-L27 HydrophobicContact CE1-CG 4.08Å; F12-L27 HydrophobicContact CE2-CB 4.33Å; F12-L27 HydrophobicContact CG-CB 4.26Å; F12-L27 HydrophobicContact CZ-CB 3.89Å; F12-L27 HydrophobicContact CZ-CD1 4.11Å; F12-L27 PolarHBondContact O-N 3.24Å; L27-D29 VanDerWaalsContact C-N 3.26Å; L27-D29 PolarHBondContact O-N 3.35Å; L27-Y30 PolarHBondContact O-N 3.29Å; L27-R31 PolarHBondContact O-NH1 2.9Å; L27-V35 HydrophobicContact CD1-CG2 4.41Å; L27-I129 HydrophobicContact CD1-CD1 3.83Å; L27-I129 HydrophobicContact CD1-CG2 4.46Å; L27-I129 HydrophobicContact CD2-CD1 4.25Å
28K97.9Very high98.2Very high131 Ų13151.6 Ų51.657%0.5726%0.26SS*.G310 helixtrans-66.2-26.7178.8-60.4-176.2-178.5174.40113.4E11 C26 Y30 R31E11-K28 VanDerWaalsContact OE2-CG 3.28Å; E11-K28 WeakPolarHBondContact OE2-CG 3.23Å; C26-K28 PolarHBondContact O-N 3.33Å; C26-K28 VanDerWaalsContact O-N 3.13Å; K28-Y30 PolarHBondContact O-N 2.98Å; K28-Y30 VanDerWaalsContact O-N 3.11Å; K28-R31 WeakPolarHBondContact O-CG 3.45Å; K28-R31 PolarHBondContact O-N 3.44Å
29D97.5Very high98.2Very high104 Ų10450.1 Ų50.156%0.55625%0.252SS*.G310 helixtrans-64-17.7178.8-58-33.3000112.2C26 L27C26-D29 PolarHBondContact N-OD2 3.49Å; C26-D29 WeakPolarHBondContact O-CB 3.28Å; C26-D29 PolarHBondContact O-N 2.98Å; C26-D29 PolarHBondContact SG-OD1 3.45Å; C26-D29 PolarHBondContact SG-OD2 3Å; L27-D29 VanDerWaalsContact C-N 3.26Å; L27-D29 PolarHBondContact O-N 3.35Å
30Y98.1Very high98.3Very high26 Ų2645.4 Ų45.410%0.10223%0.227CC..G310 helixtrans-104.110-177.4-57.1-76.1000114.2C26 L27 K28 G32 K33 V35 Q68 I70C26-Y30 WeakPolarHBondContact O-CD2 3.48Å; L27-Y30 PolarHBondContact O-N 3.29Å; K28-Y30 PolarHBondContact O-N 2.98Å; K28-Y30 VanDerWaalsContact O-N 3.11Å; Y30-G32 PolarHBondContact O-N 2.95Å; Y30-K33 WeakPolarHBondContact O-CB 3.39Å; Y30-K33 PolarHBondContact O-N 2.68Å; Y30-V35 HydrophobicContact CD1-CG2 4.45Å; Y30-V35 HydrophobicContact CD2-CG2 4.39Å; Y30-V35 HydrophobicContact CG-CG2 3.83Å; Y30-Q68 HydrophobicContact CD1-CB 3.85Å; Y30-Q68 HydrophobicContact CD1-CG 3.92Å; Y30-Q68 HydrophobicContact CE1-CB 3.99Å; Y30-Q68 HydrophobicContact CE1-CG 3.51Å; Y30-I70 HydrophobicContact CD2-CD1 4.08Å; Y30-I70 HydrophobicContact CE1-CD1 4.48Å; Y30-I70 HydrophobicContact CE2-CD1 3.49Å; Y30-I70 VanDerWaalsContact CE2-CD1 3.49Å
31R98Very high98.4Very high103 Ų10344.5 Ų44.539%0.38922%0.216SC..THydrogen-bonded Turntrans-56.4139.9173.2-71-60.6-170.2-79.5-0.9110.8E11 L27 K28 K33E11-R31 IonicContact OE1-CZ 2.72Å; E11-R31 IonicContact OE1-NH1 2.86Å; E11-R31 IonicContact OE1-NH2 3.66Å; E11-R31 PolarHBondContact OE1-NH2 2.91Å; L27-R31 PolarHBondContact O-NH1 2.9Å; K28-R31 WeakPolarHBondContact O-CG 3.45Å; K28-R31 PolarHBondContact O-N 3.44Å; R31-K33 VanDerWaalsContact C-N 3.3Å
32G98.3Very high98.4Very high45 Ų4540.6 Ų40.646%0.46420%0.201SC..THydrogen-bonded Turntrans84.3-2.2-171.300000114.6Y30 N66 P131Y30-G32 PolarHBondContact O-N 2.95Å; G32-N66 PolarHBondContact O-ND2 3.18Å; G32-P131 PolarHBondContact N-O 2.8Å
33K98.7Very high98.4Very high90 Ų9037.2 Ų37.239%0.39119%0.186SC..SBendtrans-126.5151.8175.4-54.9-169.6175.91780111.1Y30 R31 N66 P131Y30-K33 WeakPolarHBondContact O-CB 3.39Å; Y30-K33 PolarHBondContact O-N 2.68Å; R31-K33 VanDerWaalsContact C-N 3.3Å; K33-N66 WeakPolarHBondContact CG-OD1 3.18Å; K33-P131 VanDerWaalsContact O-CA 3.32Å; K33-P131 WeakPolarHBondContact O-CA 3.32Å
34Y98.9Very high98.3Very high8 Ų838.4 Ų38.43%0.03119%0.192CC..EExtended strand (participates in β ladder)trans-68.4150.2162.8-82.1-97.8000109.6N66 C67 Q68 I128 I129 D130 P131 L156 F159 Q160 E163Y34-N66 PolarHBondContact N-O 3.21Å; Y34-C67 CarbonylContact O-C 3.59Å; Y34-C67 VanDerWaalsContact O-CA 3.28Å; Y34-C67 WeakPolarHBondContact O-CA 3.31Å; Y34-Q68 PolarHBondContact O-N 2.81Å; Y34-I128 HydrophobicContact CD1-CG2 4.1Å; Y34-I129 CarbonylContact C-O 3.56Å; Y34-I129 WeakPolarHBondContact CA-O 3.39Å; Y34-D130 HydrophobicContact CD1-CB 4.34Å; Y34-D130 HydrophobicContact CE1-CB 3.82Å; Y34-P131 HydrophobicContact CD2-CG 3.69Å; Y34-P131 HydrophobicContact CE2-CG 3.65Å; Y34-P131 HydrophobicContact CG-CG 4.49Å; Y34-L156 HydrophobicContact CD1-CD1 3.62Å; Y34-L156 HydrophobicContact CD2-CD1 4.33Å; Y34-L156 HydrophobicContact CE1-CD1 4.31Å; Y34-L156 HydrophobicContact CG-CD1 3.64Å; Y34-F159 HydrophobicContact CE1-CB 4.15Å; Y34-Q160 HydrophobicContact CD2-CG 4.11Å; Y34-Q160 VanDerWaalsContact CD2-NE2 3.31Å; Y34-Q160 HydrophobicContact CE2-CG 3.55Å; Y34-E163 PolarHBondContact OH-OE2 3.06Å
35V98.9Very high97.9Very high2 Ų235.8 Ų35.81%0.01218%0.183CC..EExtended strand (participates in β ladder)trans-130.2125.5172.9-179.10000109.6L27 Y30 L37 Q68 I70 I129L27-V35 HydrophobicContact CD1-CG2 4.41Å; Y30-V35 HydrophobicContact CD1-CG2 4.45Å; Y30-V35 HydrophobicContact CD2-CG2 4.39Å; Y30-V35 HydrophobicContact CG-CG2 3.83Å; V35-L37 HydrophobicContact CG1-CB 4.49Å; V35-Q68 CarbonylContact C-O 3.22Å; V35-Q68 WeakPolarHBondContact CA-O 3.27Å; V35-I70 HydrophobicContact CG1-CD1 3.85Å; V35-I70 HydrophobicContact CG1-CG1 4.41Å; V35-I129 HydrophobicContact CB-CB 4.27Å; V35-I129 PolarHBondContact N-O 3.28Å; V35-I129 PolarHBondContact O-N 2.81Å
36V98.9Very high97.2Very high0 Ų044.2 Ų44.20%022%0.219CC..EExtended strand (participates in β ladder)trans-95.7104.9162.2174.20000107.2F55 F62 Q68 V69 I70 L126 F127 I128 T152V36-F55 HydrophobicContact CG1-CE1 4.45Å; V36-F62 HydrophobicContact CG2-CD1 4.21Å; V36-F62 HydrophobicContact CG2-CE1 4.11Å; V36-Q68 PolarHBondContact N-O 2.76Å; V36-V69 HydrophobicContact CB-CG1 4.44Å; V36-V69 HydrophobicContact CB-CG2 4.26Å; V36-V69 HydrophobicContact CG1-CG1 4.34Å; V36-V69 CarbonylContact O-C 3.6Å; V36-V69 WeakPolarHBondContact O-CA 3.35Å; V36-I70 PolarHBondContact O-N 2.99Å; V36-L126 HydrophobicContact CG1-CD1 3.98Å; V36-L126 HydrophobicContact CG1-CD2 4.32Å; V36-L126 HydrophobicContact CG1-CG 4.05Å; V36-F127 WeakPolarHBondContact CA-O 3.32Å; V36-I128 HydrophobicContact CG2-CG1 4.37Å; V36-T152 HydrophobicContact CG1-CG2 4Å; V36-T152 HydrophobicContact CG2-CG2 3.91Å
37L98.9Very high96.4Very high0 Ų045.1 Ų45.10%022%0.224CC..EExtended strand (participates in β ladder)trans-98123170.4175.266.9000107.9F12 V35 F39 I70 C72 Y112 L126 F127F12-L37 HydrophobicContact CD1-CD2 4.04Å; F12-L37 HydrophobicContact CE1-CD1 4.49Å; F12-L37 HydrophobicContact CE1-CD2 3.8Å; V35-L37 HydrophobicContact CG1-CB 4.49Å; L37-F39 HydrophobicContact CD2-CE2 3.73Å; L37-F39 HydrophobicContact CD2-CZ 3.84Å; L37-F39 HydrophobicContact CG-CE2 3.89Å; L37-F39 HydrophobicContact CG-CZ 4.28Å; L37-I70 HydrophobicContact CD1-CB 4.07Å; L37-I70 HydrophobicContact CD1-CG2 3.91Å; L37-C72 HydrophobicContact CD1-CB 4.14Å; L37-Y112 HydrophobicContact CD2-CD1 4.16Å; L37-Y112 HydrophobicContact CD2-CD2 4.29Å; L37-Y112 HydrophobicContact CD2-CE1 3.7Å; L37-Y112 HydrophobicContact CD2-CE2 3.87Å; L37-Y112 HydrophobicContact CD2-CG 4.43Å; L37-L126 WeakPolarHBondContact O-CA 3.44Å; L37-F127 PolarHBondContact N-O 2.67Å; L37-F127 PolarHBondContact O-N 2.78Å
38F98.9Very high95.9Very high0 Ų045 Ų450%022%0.223CC..EExtended strand (participates in β ladder)trans-130.7136.2176.479.1-89.1000112.2Y40 I52 F55 V69 I70 A71 C72 I98 G125 L126F38-Y40 HydrophobicContact CE2-CD1 4.39Å; F38-I52 HydrophobicContact CE2-CG1 4Å; F38-I52 HydrophobicContact CZ-CG1 4.11Å; F38-F55 HydrophobicContact CD1-CD2 4.26Å; F38-F55 HydrophobicContact CD1-CE2 4.46Å; F38-F55 HydrophobicContact CE1-CB 4.17Å; F38-F55 AromaticContact CE1-CD2 3.89Å; F38-F55 HydrophobicContact CE1-CD2 3.89Å; F38-F55 HydrophobicContact CE1-CG 4.05Å; F38-F55 HydrophobicContact CE2-CD2 4.34Å; F38-F55 HydrophobicContact CZ-CB 4.39Å; F38-F55 AromaticContact CZ-CD2 3.93Å; F38-F55 HydrophobicContact CZ-CD2 3.93Å; F38-F55 HydrophobicContact CZ-CG 4.39Å; F38-V69 HydrophobicContact CD1-CG1 3.96Å; F38-V69 HydrophobicContact CE1-CG1 3.73Å; F38-I70 WeakPolarHBondContact CD1-O 3.4Å; F38-I70 PolarHBondContact N-O 2.82Å; F38-A71 HydrophobicContact CD1-CB 4.42Å; F38-A71 HydrophobicContact CE1-CB 3.64Å; F38-A71 HydrophobicContact CE2-CB 3.84Å; F38-A71 HydrophobicContact CZ-CB 3.31Å; F38-A71 CarbonylContact O-C 3.45Å; F38-A71 WeakPolarHBondContact O-CA 3.19Å; F38-C72 PolarHBondContact O-N 3.44Å; F38-I98 HydrophobicContact CE1-CD1 4.01Å; F38-I98 HydrophobicContact CZ-CD1 4.12Å; F38-G125 CarbonylContact C-O 3.49Å; F38-G125 VanDerWaalsContact CA-O 3.29Å; F38-G125 WeakPolarHBondContact CA-O 3.27Å; F38-L126 HydrophobicContact CB-CB 4.03Å; F38-L126 HydrophobicContact CB-CD1 4Å; F38-L126 HydrophobicContact CB-CG 3.99Å
39F98.8Very high95.7Very high1 Ų139.4 Ų39.40%0.00420%0.2CC..EExtended strand (participates in β ladder)trans-95.5148177.6-62.3-98.7000110.7L37 C72 I108 Y112 V114 A122 G125 F127 R147L37-F39 HydrophobicContact CD2-CE2 3.73Å; L37-F39 HydrophobicContact CD2-CZ 3.84Å; L37-F39 HydrophobicContact CG-CE2 3.89Å; L37-F39 HydrophobicContact CG-CZ 4.28Å; F39-C72 CarbonylContact C-O 3.55Å; F39-C72 WeakPolarHBondContact CA-O 3.44Å; F39-C72 HydrophobicContact CD1-CB 3.9Å; F39-C72 HydrophobicContact CE1-CB 4Å; F39-C72 HydrophobicContact CG-CB 4.49Å; F39-I108 HydrophobicContact CE1-CG2 3.96Å; F39-I108 HydrophobicContact CZ-CG2 3.81Å; F39-Y112 HydrophobicContact CE2-CD1 4.11Å; F39-Y112 HydrophobicContact CE2-CD2 4.4Å; F39-Y112 AromaticContact CE2-CG 3.82Å; F39-Y112 HydrophobicContact CE2-CG 3.82Å; F39-Y112 HydrophobicContact CZ-CD1 4.47Å; F39-Y112 AromaticContact CZ-CD2 3.96Å; F39-Y112 HydrophobicContact CZ-CD2 3.96Å; F39-Y112 AromaticContact CZ-CG 3.79Å; F39-Y112 HydrophobicContact CZ-CG 3.79Å; F39-V114 HydrophobicContact CB-CG2 4.21Å; F39-V114 HydrophobicContact CD1-CG2 3.93Å; F39-V114 HydrophobicContact CD2-CG2 3.8Å; F39-V114 HydrophobicContact CE1-CG2 4.22Å; F39-V114 HydrophobicContact CE2-CG2 4.1Å; F39-V114 HydrophobicContact CG-CG2 3.7Å; F39-V114 HydrophobicContact CZ-CG2 4.28Å; F39-A122 HydrophobicContact CB-CB 3.84Å; F39-A122 HydrophobicContact CD1-CB 4.23Å; F39-A122 HydrophobicContact CG-CB 4.4Å; F39-G125 PolarHBondContact N-O 3.29Å; F39-F127 HydrophobicContact CD2-CD2 4.06Å; F39-F127 AromaticContact CD2-CE2 3.7Å; F39-F127 HydrophobicContact CD2-CE2 3.7Å; F39-F127 AromaticContact CE2-CD2 3.82Å; F39-F127 HydrophobicContact CE2-CD2 3.82Å; F39-F127 AromaticContact CE2-CE2 3.59Å; F39-F127 HydrophobicContact CE2-CE2 3.59Å; F39-R147 VanDerWaalsContact O-CZ 3.24Å; F39-R147 PolarHBondContact O-NH1 3.07Å; F39-R147 PolarHBondContact O-NH2 3.37Å
40Y98.5Very high95.5Very high0 Ų038.6 Ų38.60%020%0.199CC..  trans-134.5155.5169.261.8-83.8000110F38 D43 C48 I52 A71 C72 S73 H80 W83F38-Y40 HydrophobicContact CE2-CD1 4.39Å; Y40-D43 VanDerWaalsContact CE2-OD1 3.29Å; Y40-D43 WeakPolarHBondContact CE2-OD1 3.41Å; Y40-D43 PolarHBondContact OH-OD1 3.09Å; Y40-C48 HydrophobicContact CD2-CB 3.88Å; Y40-C48 HydrophobicContact CG-CB 4.43Å; Y40-I52 HydrophobicContact CD1-CD1 3.84Å; Y40-I52 HydrophobicContact CD1-CG1 4.16Å; Y40-I52 HydrophobicContact CD2-CD1 3.98Å; Y40-I52 HydrophobicContact CE1-CD1 3.68Å; Y40-I52 HydrophobicContact CE1-CG1 4.28Å; Y40-I52 HydrophobicContact CE2-CD1 3.8Å; Y40-I52 HydrophobicContact CG-CD1 3.99Å; Y40-I52 HydrophobicContact CG-CG1 4.49Å; Y40-A71 HydrophobicContact CD1-CB 4.36Å; Y40-A71 HydrophobicContact CE1-CB 3.96Å; Y40-C72 VanDerWaalsContact CD1-O 3.27Å; Y40-C72 WeakPolarHBondContact CD1-O 3.42Å; Y40-C72 WeakPolarHBondContact CE1-O 3.25Å; Y40-C72 PolarHBondContact N-O 2.83Å; Y40-S73 VanDerWaalsContact O-CB 3.23Å; Y40-S73 WeakPolarHBondContact O-CB 3.3Å; Y40-H80 PolarHBondContact OH-CE1 3.32Å; Y40-H80 PolarHBondContact OH-ND1 2.9Å; Y40-W83 AromaticContact CE2-CZ3 3.81Å; Y40-W83 HydrophobicContact CE2-CZ3 3.81Å
41P97.4Very high95.4Very high10 Ų1037.7 Ų37.77%0.06520%0.196CC..SBendtrans-57.6-59.9-173.8-29.233.1000115.5N121 A122 R124 K143P41-N121 HydrophobicContact CB-CB 4.31Å; P41-N121 VanDerWaalsContact O-CB 3.32Å; P41-N121 WeakPolarHBondContact O-CB 3.34Å; P41-N121 PolarHBondContact O-OD1 3.22Å; P41-A122 VanDerWaalsContact CA-O 3.23Å; P41-A122 WeakPolarHBondContact CA-O 3.45Å; P41-A122 WeakPolarHBondContact CG-O 3.48Å; P41-R124 HydrophobicContact CG-CG 4.4Å; P41-K143 HydrophobicContact CG-CB 4.41Å; P41-K143 HydrophobicContact CG-CG 3.96Å
42S97.2Very high95.4Very high29 Ų2932.8 Ų32.820%0.20318%0.177CC..  trans-160.6148-171.2179.30000111.3T45 D75S42-T45 PolarHBondContact O-OG1 2.84Å; S42-D75 WeakPolarHBondContact CA-OD2 3.48Å
43D98Very high95.4Very high6 Ų632 Ų323%0.03216%0.162CC..THydrogen-bonded Turntrans-59156.5167.6-71.4-7.6000111.8Y40 T45 D75 S79 H80 W83Y40-D43 VanDerWaalsContact CE2-OD1 3.29Å; Y40-D43 WeakPolarHBondContact CE2-OD1 3.41Å; Y40-D43 PolarHBondContact OH-OD1 3.09Å; D43-T45 VanDerWaalsContact C-N 3.27Å; D43-T45 PolarHBondContact O-N 3.38Å; D43-D75 HydrophobicContact CB-CB 4.46Å; D43-D75 PolarHBondContact N-OD2 2.89Å; D43-S79 WeakPolarHBondContact CB-OG 3.36Å; D43-S79 VanDerWaalsContact OD2-C 3.23Å; D43-S79 VanDerWaalsContact OD2-CB 3.22Å; D43-S79 WeakPolarHBondContact OD2-CB 3.44Å; D43-S79 PolarHBondContact OD2-OG 3.41Å; D43-H80 IonicContact OD1-CE1 3.25Å; D43-H80 IonicContact OD1-ND1 2.77Å; D43-H80 PolarHBondContact OD1-ND1 3.43Å; D43-H80 VanDerWaalsContact OD1-ND1 3.17Å; D43-H80 IonicContact OD2-CE1 3.64Å; D43-H80 IonicContact OD2-CG 3.66Å; D43-H80 PolarHBondContact OD2-N 2.87Å; D43-H80 VanDerWaalsContact OD2-N 3.16Å; D43-H80 IonicContact OD2-ND1 2.73Å; D43-H80 PolarHBondContact OD2-ND1 2.97Å; D43-W83 HydrophobicContact CB-CD2 4.18Å; D43-W83 HydrophobicContact CB-CE3 3.73Å; D43-W83 HydrophobicContact CB-CZ3 4.13Å; D43-W83 WeakPolarHBondContact OD1-CZ3 3.1Å
44F96.5Very high95.3Very high109 Ų10929.2 Ų29.248%0.47816%0.156SC..THydrogen-bonded Turntrans58.331.8175.6-53.9-80.9000115S79 A82 W83 L86F44-S79 WeakPolarHBondContact CE2-OG 3.43Å; F44-A82 HydrophobicContact CZ-CB 4.15Å; F44-W83 HydrophobicContact CD1-CB 4.48Å; F44-W83 AromaticContact CD1-CD1 3.39Å; F44-W83 AromaticContact CD1-CG 3.98Å; F44-W83 HydrophobicContact CD1-CG 3.98Å; F44-W83 AromaticContact CD1-NE1 3.83Å; F44-W83 HydrophobicContact CE1-CB 3.81Å; F44-W83 AromaticContact CE1-CD1 3.34Å; F44-W83 AromaticContact CE1-CG 3.76Å; F44-W83 HydrophobicContact CE1-CG 3.76Å; F44-W83 HydrophobicContact CE2-CB 4.01Å; F44-W83 HydrophobicContact CE2-CG 4.32Å; F44-W83 HydrophobicContact CG-CG 4.36Å; F44-W83 HydrophobicContact CZ-CB 3.54Å; F44-W83 AromaticContact CZ-CD1 4Å; F44-W83 AromaticContact CZ-CG 3.94Å; F44-W83 HydrophobicContact CZ-CG 3.94Å; F44-W83 VanDerWaalsContact N-CE2 3.34Å; F44-L86 HydrophobicContact CE1-CD2 4.28Å
45T91.6Very high95.3Very high49 Ų4928.9 Ų28.930%0.30116%0.155SC..  trans-113.3-172.2175.361.90000112.2S42 D43 C48 P49S42-T45 PolarHBondContact O-OG1 2.84Å; D43-T45 VanDerWaalsContact C-N 3.27Å; D43-T45 PolarHBondContact O-N 3.38Å; T45-C48 WeakPolarHBondContact OG1-CB 3.42Å; T45-C48 PolarHBondContact OG1-SG 3.31Å; T45-P49 WeakPolarHBondContact O-CD 3.44Å; T45-P49 VanDerWaalsContact O-CG 3.32Å; T45-P49 WeakPolarHBondContact O-CG 3.32Å
46F84.1Confident95.3Very high189 Ų18928.8 Ų28.883%0.82915%0.154SC*.SBendtrans-89.7-51.8-165.2-49.4-68.1000115.1P49F46-P49 WeakPolarHBondContact O-CD 3.43Å; F46-P49 WeakPolarHBondContact O-CG 3.45Å
47V81.1Confident95.2Very high43 Ų4332.6 Ų32.626%0.26118%0.175SC..Hα-helixtrans-85.5-33.1-175.5174.30000111.4T50 E51V47-T50 PolarHBondContact O-N 2.88Å; V47-T50 VanDerWaalsContact O-N 3.09Å; V47-T50 PolarHBondContact O-OG1 3.43Å; V47-E51 PolarHBondContact O-N 2.88Å
48C86.7Confident95.2Very high0 Ų035.8 Ų35.80%019%0.19CC..Hα-helixtrans-51.7-49.1179.6-57.20000114.1Y40 T45 T50 E51 I52 W83 R124Y40-C48 HydrophobicContact CD2-CB 3.88Å; Y40-C48 HydrophobicContact CG-CB 4.43Å; T45-C48 WeakPolarHBondContact OG1-CB 3.42Å; T45-C48 PolarHBondContact OG1-SG 3.31Å; C48-T50 VanDerWaalsContact C-N 3.25Å; C48-T50 PolarHBondContact O-N 2.93Å; C48-E51 PolarHBondContact O-N 3.02Å; C48-I52 WeakPolarHBondContact O-CG1 3.44Å; C48-I52 PolarHBondContact O-N 2.73Å; C48-I52 VanDerWaalsContact O-N 3.14Å; C48-W83 HydrophobicContact CB-CH2 3.81Å; C48-R124 PolarHBondContact SG-NH1 2.9Å; C48-R124 VanDerWaalsContact SG-NH1 3.43Å
49P93.7Very high95.2Very high13 Ų1335.9 Ų35.98%0.08419%0.19CC..Hα-helixtrans-62.6-35.4-179.923.3-31.8000111.6T45 F46 E51 I52 I53 W83 L93T45-P49 WeakPolarHBondContact O-CD 3.44Å; T45-P49 VanDerWaalsContact O-CG 3.32Å; T45-P49 WeakPolarHBondContact O-CG 3.32Å; F46-P49 WeakPolarHBondContact O-CD 3.43Å; F46-P49 WeakPolarHBondContact O-CG 3.45Å; P49-E51 VanDerWaalsContact C-N 3.32Å; P49-E51 PolarHBondContact O-N 2.79Å; P49-I52 PolarHBondContact O-N 3.33Å; P49-I53 HydrophobicContact CB-CD1 4.2Å; P49-I53 WeakPolarHBondContact O-CB 3.37Å; P49-I53 VanDerWaalsContact O-CD1 3.29Å; P49-I53 WeakPolarHBondContact O-CD1 3.43Å; P49-I53 WeakPolarHBondContact O-CG1 3.44Å; P49-I53 PolarHBondContact O-N 3.22Å; P49-W83 HydrophobicContact CB-CH2 4.14Å; P49-W83 HydrophobicContact CB-CZ2 3.66Å; P49-W83 HydrophobicContact CG-CH2 4.44Å; P49-W83 HydrophobicContact CG-CZ2 3.9Å; P49-L93 HydrophobicContact CB-CD2 3.85Å
50T94.5Very high95.2Very high87 Ų8741.2 Ų41.253%0.53422%0.215SC..Hα-helixtrans-62.9-37.7179.870.70000112.7V47 C48 A54V47-T50 PolarHBondContact O-N 2.88Å; V47-T50 VanDerWaalsContact O-N 3.09Å; V47-T50 PolarHBondContact O-OG1 3.43Å; C48-T50 VanDerWaalsContact C-N 3.25Å; C48-T50 PolarHBondContact O-N 2.93Å; T50-A54 VanDerWaalsContact O-CB 3.24Å; T50-A54 WeakPolarHBondContact O-CB 3.34Å; T50-A54 PolarHBondContact O-N 3.11Å; T50-A54 VanDerWaalsContact O-N 3.11Å
51E95.7Very high95.2Very high7 Ų745.4 Ų45.43%0.03324%0.235CC..Hα-helixtrans-73-49.2178.6-65.9-171.9113.800111V47 C48 P49 I53 A54 F55 R124 G146 R147V47-E51 PolarHBondContact O-N 2.88Å; C48-E51 PolarHBondContact O-N 3.02Å; P49-E51 VanDerWaalsContact C-N 3.32Å; P49-E51 PolarHBondContact O-N 2.79Å; E51-I53 VanDerWaalsContact C-N 3.32Å; E51-I53 PolarHBondContact O-N 3.11Å; E51-A54 PolarHBondContact O-N 2.7Å; E51-F55 VanDerWaalsContact O-CD2 3.31Å; E51-F55 WeakPolarHBondContact O-CD2 3.5Å; E51-F55 PolarHBondContact O-N 3.05Å; E51-R124 WeakPolarHBondContact OE2-CD 3.33Å; E51-R124 IonicContact OE2-CZ 2.75Å; E51-R124 IonicContact OE2-NE 3.76Å; E51-R124 IonicContact OE2-NH1 3.97Å; E51-R124 PolarHBondContact OE2-NH1 3.38Å; E51-G146 WeakPolarHBondContact OE1-CA 3.43Å; E51-R147 VanDerWaalsContact CD-NH2 3.31Å; E51-R147 WeakPolarHBondContact OE1-CB 3.28Å; E51-R147 IonicContact OE1-CZ 3.68Å; E51-R147 PolarHBondContact OE1-N 2.77Å; E51-R147 IonicContact OE1-NE 3.7Å; E51-R147 PolarHBondContact OE1-NE 3.46Å; E51-R147 IonicContact OE1-NH2 2.71Å; E51-R147 PolarHBondContact OE1-NH2 3.27Å; E51-R147 IonicContact OE2-CZ 3.17Å; E51-R147 IonicContact OE2-NE 2.76Å; E51-R147 IonicContact OE2-NH2 3.45Å; E51-R147 PolarHBondContact OE2-NH2 2.97Å
52I97.8Very high95.3Very high0 Ų045 Ų450%023%0.232CC..Hα-helixtrans-61.4-45-177.5-59.2164.4000110F38 Y40 C48 P49 F55 S56 W83 L93 M96 I98 L100F38-I52 HydrophobicContact CE2-CG1 4Å; F38-I52 HydrophobicContact CZ-CG1 4.11Å; Y40-I52 HydrophobicContact CD1-CD1 3.84Å; Y40-I52 HydrophobicContact CD1-CG1 4.16Å; Y40-I52 HydrophobicContact CD2-CD1 3.98Å; Y40-I52 HydrophobicContact CE1-CD1 3.68Å; Y40-I52 HydrophobicContact CE1-CG1 4.28Å; Y40-I52 HydrophobicContact CE2-CD1 3.8Å; Y40-I52 HydrophobicContact CG-CD1 3.99Å; Y40-I52 HydrophobicContact CG-CG1 4.49Å; C48-I52 WeakPolarHBondContact O-CG1 3.44Å; C48-I52 PolarHBondContact O-N 2.73Å; C48-I52 VanDerWaalsContact O-N 3.14Å; P49-I52 PolarHBondContact O-N 3.33Å; I52-F55 PolarHBondContact O-N 2.96Å; I52-S56 VanDerWaalsContact O-CB 3.31Å; I52-S56 WeakPolarHBondContact O-CB 3.49Å; I52-S56 PolarHBondContact O-N 3.48Å; I52-W83 HydrophobicContact CD1-CH2 3.98Å; I52-W83 HydrophobicContact CD1-CZ3 3.59Å; I52-L93 HydrophobicContact CB-CD2 4.09Å; I52-L93 HydrophobicContact CD1-CD1 4.46Å; I52-L93 HydrophobicContact CD1-CD2 4.11Å; I52-L93 HydrophobicContact CG2-CD1 4.14Å; I52-L93 HydrophobicContact CG2-CD2 4.15Å; I52-M96 HydrophobicContact CG2-CG 4.37Å; I52-M96 HydrophobicContact CG2-SD 3.68Å; I52-I98 HydrophobicContact CG2-CD1 4.2Å; I52-L100 HydrophobicContact CG2-CD2 3.88Å
53I97.8Very high95.3Very high29 Ų2946.5 Ų46.515%0.14924%0.237CC..Hα-helixtrans-60.7-46.5175.8-71.2165.3000110.8P49 E51 F55 S56 D57 R88 L93 M96P49-I53 HydrophobicContact CB-CD1 4.2Å; P49-I53 WeakPolarHBondContact O-CB 3.37Å; P49-I53 VanDerWaalsContact O-CD1 3.29Å; P49-I53 WeakPolarHBondContact O-CD1 3.43Å; P49-I53 WeakPolarHBondContact O-CG1 3.44Å; P49-I53 PolarHBondContact O-N 3.22Å; E51-I53 VanDerWaalsContact C-N 3.32Å; E51-I53 PolarHBondContact O-N 3.11Å; I53-F55 PolarHBondContact O-N 3.33Å; I53-S56 PolarHBondContact O-N 3.4Å; I53-D57 WeakPolarHBondContact CG2-OD2 3.12Å; I53-D57 WeakPolarHBondContact O-CB 3.35Å; I53-D57 PolarHBondContact O-N 2.99Å; I53-R88 HydrophobicContact CD1-CG 3.83Å; I53-R88 VanDerWaalsContact CG2-NH1 3.26Å; I53-L93 HydrophobicContact CG1-CD2 4.43Å; I53-M96 HydrophobicContact CG1-CE 4.26Å
54A98.1Very high95.3Very high32 Ų3250.4 Ų50.426%0.26427%0.265SS..Hα-helixtrans-62.6-41.4-177.900000112.5T50 E51 Q58 V149T50-A54 VanDerWaalsContact O-CB 3.24Å; T50-A54 WeakPolarHBondContact O-CB 3.34Å; T50-A54 PolarHBondContact O-N 3.11Å; T50-A54 VanDerWaalsContact O-N 3.11Å; E51-A54 PolarHBondContact O-N 2.7Å; A54-Q58 WeakPolarHBondContact O-CB 3.43Å; A54-Q58 PolarHBondContact O-N 3.31Å; A54-V149 HydrophobicContact CB-CG2 3.81Å
55F98.6Very high95.4Very high1 Ų146.6 Ų46.60%0.00425%0.248CC..Hα-helixtrans-67.4-41.7173.6-82.7-72.6000112.3V36 F38 E51 I52 I53 Q58 V59 F62 V69 I98 L126 V149 T152V36-F55 HydrophobicContact CG1-CE1 4.45Å; F38-F55 HydrophobicContact CD1-CD2 4.26Å; F38-F55 HydrophobicContact CD1-CE2 4.46Å; F38-F55 HydrophobicContact CE1-CB 4.17Å; F38-F55 AromaticContact CE1-CD2 3.89Å; F38-F55 HydrophobicContact CE1-CD2 3.89Å; F38-F55 HydrophobicContact CE1-CG 4.05Å; F38-F55 HydrophobicContact CE2-CD2 4.34Å; F38-F55 HydrophobicContact CZ-CB 4.39Å; F38-F55 AromaticContact CZ-CD2 3.93Å; F38-F55 HydrophobicContact CZ-CD2 3.93Å; F38-F55 HydrophobicContact CZ-CG 4.39Å; E51-F55 VanDerWaalsContact O-CD2 3.31Å; E51-F55 WeakPolarHBondContact O-CD2 3.5Å; E51-F55 PolarHBondContact O-N 3.05Å; I52-F55 PolarHBondContact O-N 2.96Å; I53-F55 PolarHBondContact O-N 3.33Å; F55-Q58 CarbonylContact O-C 3.01Å; F55-Q58 PolarHBondContact O-N 2.9Å; F55-V59 WeakPolarHBondContact O-CA 3.39Å; F55-V59 PolarHBondContact O-N 3.4Å; F55-F62 AromaticContact CD1-CE2 3.93Å; F55-F62 HydrophobicContact CD1-CE2 3.93Å; F55-F62 AromaticContact CD1-CZ 3.74Å; F55-F62 HydrophobicContact CD1-CZ 3.74Å; F55-F62 HydrophobicContact CE1-CE1 4.37Å; F55-F62 HydrophobicContact CE1-CE2 4.35Å; F55-F62 AromaticContact CE1-CZ 3.7Å; F55-F62 HydrophobicContact CE1-CZ 3.7Å; F55-V69 HydrophobicContact CB-CG1 4.17Å; F55-V69 HydrophobicContact CD1-CG1 4.02Å; F55-V69 HydrophobicContact CG-CG1 4.25Å; F55-I98 HydrophobicContact CB-CD1 4.11Å; F55-L126 HydrophobicContact CE1-CD1 4.41Å; F55-L126 HydrophobicContact CE2-CD1 4.3Å; F55-L126 HydrophobicContact CZ-CD1 3.63Å; F55-V149 HydrophobicContact CD1-CG1 4.22Å; F55-V149 HydrophobicContact CD1-CG2 4.12Å; F55-V149 HydrophobicContact CD2-CG2 4.14Å; F55-V149 HydrophobicContact CE1-CB 4.44Å; F55-V149 HydrophobicContact CE1-CG1 4.22Å; F55-V149 HydrophobicContact CE1-CG2 4.1Å; F55-V149 HydrophobicContact CE2-CG2 4.1Å; F55-V149 HydrophobicContact CG-CG2 4.13Å; F55-V149 HydrophobicContact CZ-CG2 4.08Å; F55-T152 HydrophobicContact CE1-CG2 4.15Å; F55-T152 HydrophobicContact CZ-CG2 4.48Å
56S98.3Very high95.7Very high0 Ų048.1 Ų48.10%025%0.254CS..Hα-helixtrans-64.4-42.5178.1179.70000112.3I52 I53 Q58 V59 M96 K97I52-S56 VanDerWaalsContact O-CB 3.31Å; I52-S56 WeakPolarHBondContact O-CB 3.49Å; I52-S56 PolarHBondContact O-N 3.48Å; I53-S56 PolarHBondContact O-N 3.4Å; S56-Q58 VanDerWaalsContact C-N 3.28Å; S56-Q58 PolarHBondContact O-N 3.49Å; S56-V59 WeakPolarHBondContact O-CB 3.47Å; S56-V59 WeakPolarHBondContact O-CG1 3.3Å; S56-V59 PolarHBondContact O-N 3.06Å; S56-M96 VanDerWaalsContact CB-SD 3.55Å; S56-K97 PolarHBondContact OG-N 2.64Å
57D98.1Very high96.5Very high80 Ų8039.2 Ų39.243%0.42822%0.215SC..Hα-helixtrans-67.3-31.9-179.8-74.4-9.6000111.8I53 R88I53-D57 WeakPolarHBondContact CG2-OD2 3.12Å; I53-D57 WeakPolarHBondContact O-CB 3.35Å; I53-D57 PolarHBondContact O-N 2.99Å; D57-R88 IonicContact OD1-CZ 2.77Å; D57-R88 IonicContact OD1-NH1 2.77Å; D57-R88 PolarHBondContact OD1-NH1 2.86Å; D57-R88 IonicContact OD1-NH2 3.45Å; D57-R88 PolarHBondContact OD1-NH2 3.21Å; D57-R88 IonicContact OD2-CZ 3.8Å; D57-R88 IonicContact OD2-NH1 3.29Å; D57-R88 PolarHBondContact OD2-NH1 2.99Å; D57-R88 IonicContact OD2-NH2 2.73Å
58Q98.3Very high97.3Very high67 Ų6738.8 Ų38.831%0.31321%0.21SC..THydrogen-bonded Turntrans-99.211179.1-63.8-176.269.500113.9A54 F55 S56 E60 E61 F62 V149A54-Q58 WeakPolarHBondContact O-CB 3.43Å; A54-Q58 PolarHBondContact O-N 3.31Å; F55-Q58 CarbonylContact O-C 3.01Å; F55-Q58 PolarHBondContact O-N 2.9Å; S56-Q58 VanDerWaalsContact C-N 3.28Å; S56-Q58 PolarHBondContact O-N 3.49Å; Q58-E60 PolarHBondContact O-N 2.75Å; Q58-E61 WeakPolarHBondContact O-CB 3.45Å; Q58-E61 PolarHBondContact O-N 3.06Å; Q58-F62 WeakPolarHBondContact O-CD2 3.11Å; Q58-V149 HydrophobicContact CB-CG1 4.22Å
59V98.4Very high97.9Very high2 Ų238.8 Ų38.81%0.01221%0.21CC..Hα-helixtrans-57.2-29-173.173.40000113.2F55 S56 E61 F62 N63 K97 I98F55-V59 WeakPolarHBondContact O-CA 3.39Å; F55-V59 PolarHBondContact O-N 3.4Å; S56-V59 WeakPolarHBondContact O-CB 3.47Å; S56-V59 WeakPolarHBondContact O-CG1 3.3Å; S56-V59 PolarHBondContact O-N 3.06Å; V59-E61 VanDerWaalsContact C-N 3.28Å; V59-E61 PolarHBondContact O-N 2.95Å; V59-F62 WeakPolarHBondContact O-CA 3.33Å; V59-F62 WeakPolarHBondContact O-CB 3.1Å; V59-F62 PolarHBondContact O-N 2.87Å; V59-N63 PolarHBondContact O-N 2.71Å; V59-K97 HydrophobicContact CG1-CB 3.78Å; V59-K97 HydrophobicContact CG1-CD 3.95Å; V59-I98 HydrophobicContact CB-CG2 4.01Å; V59-I98 HydrophobicContact CG2-CG2 3.46Å; V59-I98 VanDerWaalsContact CG2-CG2 3.46Å
60E98.5Very high98.1Very high112 Ų11238.1 Ų38.152%0.52321%0.206SC..Hα-helixtrans-67.4-26.5178.5-61-51.4147.300113.5Q58 F62 N63 S64Q58-E60 PolarHBondContact O-N 2.75Å; E60-F62 VanDerWaalsContact C-N 3.25Å; E60-F62 PolarHBondContact O-N 3.12Å; E60-N63 PolarHBondContact O-N 3.25Å; E60-N63 PolarHBondContact OE1-ND2 3.29Å; E60-N63 PolarHBondContact OE2-ND2 2.63Å; E60-S64 VanDerWaalsContact O-CB 3.31Å; E60-S64 WeakPolarHBondContact O-CB 3.48Å; E60-S64 PolarHBondContact O-N 3.38Å; E60-S64 PolarHBondContact O-OG 3.22Å
61E98.6Very high98.3Very high89 Ų8934 Ų3442%0.41618%0.181SC..Hα-helixtrans-65-34170.5-69.6-61.5135.400110.8Q58 V59 S64 R65 L153Q58-E61 WeakPolarHBondContact O-CB 3.45Å; Q58-E61 PolarHBondContact O-N 3.06Å; V59-E61 VanDerWaalsContact C-N 3.28Å; V59-E61 PolarHBondContact O-N 2.95Å; E61-S64 PolarHBondContact O-OG 3.1Å; E61-R65 VanDerWaalsContact O-CD 3.27Å; E61-R65 WeakPolarHBondContact O-CD 3.44Å; E61-R65 WeakPolarHBondContact O-CG 3.43Å; E61-R65 PolarHBondContact O-NH1 2.78Å; E61-R65 IonicContact OE2-CZ 3.79Å; E61-R65 IonicContact OE2-NH1 4Å; E61-R65 PolarHBondContact OE2-NH1 2.92Å; E61-R65 IonicContact OE2-NH2 3.98Å; E61-R65 PolarHBondContact OE2-NH2 3Å; E61-L153 HydrophobicContact CB-CD1 4.02Å; E61-L153 HydrophobicContact CB-CD2 3.8Å; E61-L153 HydrophobicContact CG-CD1 4.43Å
62F98.8Very high98.5Very high0 Ų033.7 Ų33.70%018%0.179CC..Hα-helixtrans-76.4-45.7174.7-62-91.5000111.3V36 F55 Q58 V59 E60 S64 R65 N66 C67 V69 V149 T152 L153 L156V36-F62 HydrophobicContact CG2-CD1 4.21Å; V36-F62 HydrophobicContact CG2-CE1 4.11Å; F55-F62 AromaticContact CD1-CE2 3.93Å; F55-F62 HydrophobicContact CD1-CE2 3.93Å; F55-F62 AromaticContact CD1-CZ 3.74Å; F55-F62 HydrophobicContact CD1-CZ 3.74Å; F55-F62 HydrophobicContact CE1-CE1 4.37Å; F55-F62 HydrophobicContact CE1-CE2 4.35Å; F55-F62 AromaticContact CE1-CZ 3.7Å; F55-F62 HydrophobicContact CE1-CZ 3.7Å; Q58-F62 WeakPolarHBondContact O-CD2 3.11Å; V59-F62 WeakPolarHBondContact O-CA 3.33Å; V59-F62 WeakPolarHBondContact O-CB 3.1Å; V59-F62 PolarHBondContact O-N 2.87Å; E60-F62 VanDerWaalsContact C-N 3.25Å; E60-F62 PolarHBondContact O-N 3.12Å; F62-S64 VanDerWaalsContact C-N 3.33Å; F62-S64 PolarHBondContact O-N 2.96Å; F62-R65 CarbonylContact O-C 3.52Å; F62-R65 WeakPolarHBondContact O-CA 3.19Å; F62-R65 PolarHBondContact O-N 3.25Å; F62-N66 PolarHBondContact O-N 2.75Å; F62-C67 CarbonylContact C-O 3.52Å; F62-C67 VanDerWaalsContact C-O 3.22Å; F62-C67 HydrophobicContact CB-CB 4.15Å; F62-C67 WeakPolarHBondContact O-CB 3.33Å; F62-C67 PolarHBondContact O-N 2.82Å; F62-V69 HydrophobicContact CB-CG2 3.68Å; F62-V69 HydrophobicContact CD1-CG2 3.58Å; F62-V69 HydrophobicContact CD2-CG2 3.7Å; F62-V69 HydrophobicContact CE1-CG2 4.12Å; F62-V69 HydrophobicContact CE2-CG2 4.23Å; F62-V69 HydrophobicContact CG-CG2 3.35Å; F62-V69 HydrophobicContact CZ-CG2 4.42Å; F62-V149 HydrophobicContact CE2-CG1 3.86Å; F62-V149 HydrophobicContact CZ-CG1 3.88Å; F62-T152 HydrophobicContact CE1-CG2 4.03Å; F62-T152 HydrophobicContact CZ-CG2 4.44Å; F62-L153 HydrophobicContact CD1-CD2 3.95Å; F62-L153 HydrophobicContact CD2-CD2 4.1Å; F62-L153 HydrophobicContact CE1-CD2 3.7Å; F62-L153 HydrophobicContact CE1-CG 4.11Å; F62-L153 HydrophobicContact CE2-CD2 3.87Å; F62-L153 HydrophobicContact CE2-CG 4.14Å; F62-L153 HydrophobicContact CG-CD2 4.14Å; F62-L153 HydrophobicContact CZ-CD2 3.65Å; F62-L153 HydrophobicContact CZ-CG 3.73Å; F62-L156 HydrophobicContact CD1-CD2 3.98Å
63N98.4Very high98.5Very high61 Ų6133.7 Ų33.733%0.32618%0.179SC..Hα-helixtrans-58.2-44179.5-66.9-22.5000111.9V59 E60 R65 N66 C67V59-N63 PolarHBondContact O-N 2.71Å; E60-N63 PolarHBondContact O-N 3.25Å; E60-N63 PolarHBondContact OE1-ND2 3.29Å; E60-N63 PolarHBondContact OE2-ND2 2.63Å; N63-R65 PolarHBondContact O-N 2.97Å; N63-R65 VanDerWaalsContact O-N 3.14Å; N63-N66 PolarHBondContact O-N 3.45Å; N63-C67 PolarHBondContact N-O 2.73Å
64S98.4Very high98.5Very high88 Ų8832.6 Ų32.662%0.61517%0.174SC*.THydrogen-bonded Turntrans-63.5-17.1177.361.80000113.9E60 E61 F62E60-S64 VanDerWaalsContact O-CB 3.31Å; E60-S64 WeakPolarHBondContact O-CB 3.48Å; E60-S64 PolarHBondContact O-N 3.38Å; E60-S64 PolarHBondContact O-OG 3.22Å; E61-S64 PolarHBondContact O-OG 3.1Å; F62-S64 VanDerWaalsContact C-N 3.33Å; F62-S64 PolarHBondContact O-N 2.96Å
65R98.3Very high98.6Very high30 Ų3032.2 Ų32.211%0.11317%0.168CC..THydrogen-bonded Turntrans-101.116.6174-65.8165.1177.875.9-10.2112.2E61 F62 N63 C67 L156 D157 Q160E61-R65 VanDerWaalsContact O-CD 3.27Å; E61-R65 WeakPolarHBondContact O-CD 3.44Å; E61-R65 WeakPolarHBondContact O-CG 3.43Å; E61-R65 PolarHBondContact O-NH1 2.78Å; E61-R65 IonicContact OE2-CZ 3.79Å; E61-R65 IonicContact OE2-NH1 4Å; E61-R65 PolarHBondContact OE2-NH1 2.92Å; E61-R65 IonicContact OE2-NH2 3.98Å; E61-R65 PolarHBondContact OE2-NH2 3Å; F62-R65 CarbonylContact O-C 3.52Å; F62-R65 WeakPolarHBondContact O-CA 3.19Å; F62-R65 PolarHBondContact O-N 3.25Å; N63-R65 PolarHBondContact O-N 2.97Å; N63-R65 VanDerWaalsContact O-N 3.14Å; R65-C67 PolarHBondContact O-N 2.82Å; R65-L156 HydrophobicContact CB-CD2 3.94Å; R65-D157 VanDerWaalsContact CD-OD1 3.3Å; R65-D157 WeakPolarHBondContact CD-OD1 3.23Å; R65-D157 IonicContact CZ-OD1 2.8Å; R65-D157 IonicContact CZ-OD2 2.7Å; R65-D157 IonicContact NE-OD1 3.44Å; R65-D157 PolarHBondContact NE-OD1 3.32Å; R65-D157 IonicContact NE-OD2 3.84Å; R65-D157 PolarHBondContact NE-OD2 3.03Å; R65-D157 IonicContact NH2-OD1 3.28Å; R65-D157 IonicContact NH2-OD2 3.71Å; R65-Q160 PolarHBondContact O-NE2 3.49Å
66N98.6Very high98.6Very high81 Ų8133.7 Ų33.743%0.43318%0.178SC..THydrogen-bonded Turntrans53.642.2-175.8-169.243.4000112.4G32 K33 Y34 F62 N63G32-N66 PolarHBondContact O-ND2 3.18Å; K33-N66 WeakPolarHBondContact CG-OD1 3.18Å; Y34-N66 PolarHBondContact N-O 3.21Å; F62-N66 PolarHBondContact O-N 2.75Å; N63-N66 PolarHBondContact O-N 3.45Å
67C98.9Very high98.6Very high2 Ų235.4 Ų35.41%0.01419%0.186CC..EExtended strand (participates in β ladder)trans-122.8130.9179.7-174.70000110.8Y34 F62 N63 R65 L156Y34-C67 CarbonylContact O-C 3.59Å; Y34-C67 VanDerWaalsContact O-CA 3.28Å; Y34-C67 WeakPolarHBondContact O-CA 3.31Å; F62-C67 CarbonylContact C-O 3.52Å; F62-C67 VanDerWaalsContact C-O 3.22Å; F62-C67 HydrophobicContact CB-CB 4.15Å; F62-C67 WeakPolarHBondContact O-CB 3.33Å; F62-C67 PolarHBondContact O-N 2.82Å; N63-C67 PolarHBondContact N-O 2.73Å; R65-C67 PolarHBondContact O-N 2.82Å; C67-L156 HydrophobicContact CB-CD1 4.16Å; C67-L156 HydrophobicContact CB-CD2 3.6Å
68Q98.6Very high98.6Very high33 Ų3338.8 Ų38.815%0.15419%0.194CC..EExtended strand (participates in β ladder)trans-91.8144.8168.6-171.46634.700110.3Y30 Y34 V35 V36 I70Y30-Q68 HydrophobicContact CD1-CB 3.85Å; Y30-Q68 HydrophobicContact CD1-CG 3.92Å; Y30-Q68 HydrophobicContact CE1-CB 3.99Å; Y30-Q68 HydrophobicContact CE1-CG 3.51Å; Y34-Q68 PolarHBondContact O-N 2.81Å; V35-Q68 CarbonylContact C-O 3.22Å; V35-Q68 WeakPolarHBondContact CA-O 3.27Å; V36-Q68 PolarHBondContact N-O 2.76Å; Q68-I70 HydrophobicContact CG-CG1 4.14Å
69V98.8Very high98.6Very high0 Ų036.9 Ų36.90%019%0.188CC..EExtended strand (participates in β ladder)trans-110.6136.1168.8-1750000109.4V36 F38 F55 F62 I98 P99V36-V69 HydrophobicContact CB-CG1 4.44Å; V36-V69 HydrophobicContact CB-CG2 4.26Å; V36-V69 HydrophobicContact CG1-CG1 4.34Å; V36-V69 CarbonylContact O-C 3.6Å; V36-V69 WeakPolarHBondContact O-CA 3.35Å; F38-V69 HydrophobicContact CD1-CG1 3.96Å; F38-V69 HydrophobicContact CE1-CG1 3.73Å; F55-V69 HydrophobicContact CB-CG1 4.17Å; F55-V69 HydrophobicContact CD1-CG1 4.02Å; F55-V69 HydrophobicContact CG-CG1 4.25Å; F62-V69 HydrophobicContact CB-CG2 3.68Å; F62-V69 HydrophobicContact CD1-CG2 3.58Å; F62-V69 HydrophobicContact CD2-CG2 3.7Å; F62-V69 HydrophobicContact CE1-CG2 4.12Å; F62-V69 HydrophobicContact CE2-CG2 4.23Å; F62-V69 HydrophobicContact CG-CG2 3.35Å; F62-V69 HydrophobicContact CZ-CG2 4.42Å; V69-I98 HydrophobicContact CB-CG2 3.91Å; V69-I98 HydrophobicContact CG1-CD1 4.37Å; V69-I98 HydrophobicContact CG1-CG2 4.28Å; V69-P99 VanDerWaalsContact O-CD 3.27Å; V69-P99 WeakPolarHBondContact O-CD 3.39Å
70I98.9Very high98.6Very high0 Ų036.8 Ų36.80%019%0.187CC..EExtended strand (participates in β ladder)trans-133.7125.8179.1-56.3170.2000108.3F12 I25 Y30 V35 V36 L37 F38 Q68 P99 L101F12-I70 HydrophobicContact CZ-CD1 4Å; I25-I70 HydrophobicContact CD1-CD1 4.35Å; I25-I70 HydrophobicContact CD1-CG2 4.26Å; Y30-I70 HydrophobicContact CD2-CD1 4.08Å; Y30-I70 HydrophobicContact CE1-CD1 4.48Å; Y30-I70 HydrophobicContact CE2-CD1 3.49Å; Y30-I70 VanDerWaalsContact CE2-CD1 3.49Å; V35-I70 HydrophobicContact CG1-CD1 3.85Å; V35-I70 HydrophobicContact CG1-CG1 4.41Å; V36-I70 PolarHBondContact O-N 2.99Å; L37-I70 HydrophobicContact CD1-CB 4.07Å; L37-I70 HydrophobicContact CD1-CG2 3.91Å; F38-I70 WeakPolarHBondContact CD1-O 3.4Å; F38-I70 PolarHBondContact N-O 2.82Å; Q68-I70 HydrophobicContact CG-CG1 4.14Å; I70-P99 HydrophobicContact CG1-CG 4.47Å; I70-P99 HydrophobicContact CG2-CB 4.39Å; I70-L101 HydrophobicContact CG2-CB 3.96Å; I70-L101 HydrophobicContact CG2-CD2 4.33Å
71A98.8Very high98.6Very high0 Ų033.3 Ų33.30%017%0.172CC..EExtended strand (participates in β ladder)trans-94.3144.6171.500000109.8F38 Y40 I98 P99 L100 L101F38-A71 HydrophobicContact CD1-CB 4.42Å; F38-A71 HydrophobicContact CE1-CB 3.64Å; F38-A71 HydrophobicContact CE2-CB 3.84Å; F38-A71 HydrophobicContact CZ-CB 3.31Å; F38-A71 CarbonylContact O-C 3.45Å; F38-A71 WeakPolarHBondContact O-CA 3.19Å; Y40-A71 HydrophobicContact CD1-CB 4.36Å; Y40-A71 HydrophobicContact CE1-CB 3.96Å; A71-I98 HydrophobicContact CB-CD1 4.27Å; A71-P99 PolarHBondContact N-O 3.02Å; A71-L100 HydrophobicContact CB-CD2 3.86Å; A71-L101 WeakPolarHBondContact O-CB 3.49Å; A71-L101 PolarHBondContact O-N 2.84Å
72C98.9Very high98.6Very high0 Ų031.6 Ų31.60%017%0.173CC..EExtended strand (participates in β ladder)trans-141.4139.3179.3-173.70000112.1L37 F38 F39 Y40 L101L37-C72 HydrophobicContact CD1-CB 4.14Å; F38-C72 PolarHBondContact O-N 3.44Å; F39-C72 CarbonylContact C-O 3.55Å; F39-C72 WeakPolarHBondContact CA-O 3.44Å; F39-C72 HydrophobicContact CD1-CB 3.9Å; F39-C72 HydrophobicContact CE1-CB 4Å; F39-C72 HydrophobicContact CG-CB 4.49Å; Y40-C72 VanDerWaalsContact CD1-O 3.27Å; Y40-C72 WeakPolarHBondContact CD1-O 3.42Å; Y40-C72 WeakPolarHBondContact CE1-O 3.25Å; Y40-C72 PolarHBondContact N-O 2.83Å; C72-L101 VanDerWaalsContact CA-O 3.31Å; C72-L101 WeakPolarHBondContact CA-O 3.45Å; C72-L101 HydrophobicContact CB-CB 4.12Å; C72-L101 HydrophobicContact CB-CD2 4.44Å; C72-L101 PolarHBondContact SG-O 2.85Å
73S98.7Very high98.6Very high0 Ų031.6 Ų31.60%017%0.173CC..EExtended strand (participates in β ladder)trans-141.5178164.680.30000110.6Y40 D75 H80 L101 D103Y40-S73 VanDerWaalsContact O-CB 3.23Å; Y40-S73 WeakPolarHBondContact O-CB 3.3Å; S73-D75 PolarHBondContact O-N 2.85Å; S73-D75 WeakPolarHBondContact OG-CB 3.31Å; S73-D75 PolarHBondContact OG-N 2.97Å; S73-D75 PolarHBondContact OG-OD2 3.28Å; S73-H80 PolarHBondContact OG-CE1 2.81Å; S73-H80 VanDerWaalsContact OG-CE1 3.28Å; S73-L101 PolarHBondContact N-O 2.94Å; S73-D103 WeakPolarHBondContact O-CA 3.4Å; S73-D103 WeakPolarHBondContact O-CB 3.23Å; S73-D103 PolarHBondContact O-N 3.42Å
74T98.5Very high98.5Very high7 Ų729 Ų294%0.04316%0.159CC..SBendtrans-80.61.6177.856.10000113.2Q106 F115 G120T74-Q106 HydrophobicContact CG2-CG 4.1Å; T74-F115 HydrophobicContact CG2-CD2 4.11Å; T74-F115 HydrophobicContact CG2-CE2 4.08Å; T74-G120 PolarHBondContact OG1-O 2.77Å
75D98.6Very high98.5Very high24 Ų2430.1 Ų30.113%0.12816%0.158CC..SBendtrans-70.4168.6174.7-61.8-73.1000111.8S42 D43 S73 A102S42-D75 WeakPolarHBondContact CA-OD2 3.48Å; D43-D75 HydrophobicContact CB-CB 4.46Å; D43-D75 PolarHBondContact N-OD2 2.89Å; S73-D75 PolarHBondContact O-N 2.85Å; S73-D75 WeakPolarHBondContact OG-CB 3.31Å; S73-D75 PolarHBondContact OG-N 2.97Å; S73-D75 PolarHBondContact OG-OD2 3.28Å; D75-A102 WeakPolarHBondContact O-CB 3.32Å
76S98.5Very high98.4Very high31 Ų3131.6 Ų31.622%0.21717%0.168CC..  trans-88.2157.3176.472.40000111.5Y78 S79 H80S76-Y78 PolarHBondContact O-N 3.42Å; S76-Y78 VanDerWaalsContact O-N 3.1Å; S76-S79 WeakPolarHBondContact O-CA 3.29Å; S76-S79 WeakPolarHBondContact O-CB 3.39Å; S76-S79 PolarHBondContact O-N 2.77Å; S76-S79 PolarHBondContact OG-N 2.87Å; S76-H80 PolarHBondContact O-N 2.73Å; S76-H80 VanDerWaalsContact O-N 3.08Å
77Q98.6Very high98.2Very high36 Ų3633.2 Ų33.217%0.16818%0.177CC..Hα-helixtrans-58-26.817468.4-81.112.800112.9Q15 V17 F22 L81 A102Q15-Q77 HydrophobicContact CB-CB 4.33Å; Q15-Q77 HydrophobicContact CB-CG 4.31Å; V17-Q77 HydrophobicContact CG2-CB 4.46Å; V17-Q77 WeakPolarHBondContact CG2-O 3.37Å; F22-Q77 HydrophobicContact CD1-CB 3.96Å; F22-Q77 HydrophobicContact CD1-CG 3.86Å; F22-Q77 HydrophobicContact CD2-CG 4.4Å; F22-Q77 HydrophobicContact CE1-CB 3.9Å; F22-Q77 HydrophobicContact CE1-CG 3.77Å; F22-Q77 VanDerWaalsContact CE1-O 3.32Å; F22-Q77 WeakPolarHBondContact CE1-O 3.32Å; F22-Q77 HydrophobicContact CE2-CG 4.33Å; F22-Q77 HydrophobicContact CG-CG 4.19Å; F22-Q77 HydrophobicContact CZ-CG 4.02Å; Q77-L81 WeakPolarHBondContact O-CB 3.41Å; Q77-L81 PolarHBondContact O-N 3.3Å; Q77-A102 HydrophobicContact CB-CB 4.1Å
78Y98.6Very high98Very high151 Ų15137.9 Ų37.959%0.59219%0.194SC*.Hα-helixtrans-70-38.5174.9-56.2-74.7000112.2F22 S76 L81 A82F22-Y78 AromaticContact CE2-CD1 3.87Å; F22-Y78 HydrophobicContact CE2-CD1 3.87Å; F22-Y78 AromaticContact CE2-CE1 3.61Å; F22-Y78 HydrophobicContact CE2-CE1 3.61Å; F22-Y78 AromaticContact CZ-CD1 3.65Å; F22-Y78 HydrophobicContact CZ-CD1 3.65Å; F22-Y78 AromaticContact CZ-CE1 3.91Å; F22-Y78 HydrophobicContact CZ-CE1 3.91Å; F22-Y78 HydrophobicContact CZ-CG 4.42Å; S76-Y78 PolarHBondContact O-N 3.42Å; S76-Y78 VanDerWaalsContact O-N 3.1Å; Y78-L81 PolarHBondContact O-N 3.32Å; Y78-A82 WeakPolarHBondContact O-CB 3.41Å; Y78-A82 PolarHBondContact O-N 3.09Å
79S98.5Very high97.8Very high27 Ų2746.4 Ų46.419%0.18923%0.231CC..Hα-helixtrans-64.5-48.1174.3-177.20000110.3D43 F44 S76 L81 A82 W83D43-S79 WeakPolarHBondContact CB-OG 3.36Å; D43-S79 VanDerWaalsContact OD2-C 3.23Å; D43-S79 VanDerWaalsContact OD2-CB 3.22Å; D43-S79 WeakPolarHBondContact OD2-CB 3.44Å; D43-S79 PolarHBondContact OD2-OG 3.41Å; F44-S79 WeakPolarHBondContact CE2-OG 3.43Å; S76-S79 WeakPolarHBondContact O-CA 3.29Å; S76-S79 WeakPolarHBondContact O-CB 3.39Å; S76-S79 PolarHBondContact O-N 2.77Å; S76-S79 PolarHBondContact OG-N 2.87Å; S79-L81 VanDerWaalsContact C-N 3.32Å; S79-L81 PolarHBondContact O-N 3.11Å; S79-A82 PolarHBondContact O-N 3.25Å; S79-A82 VanDerWaalsContact O-N 3.15Å; S79-W83 PolarHBondContact O-N 3.49Å
80H98.5Very high97.6Very high0 Ų050.3 Ų50.30%026%0.258CS..Hα-helixtrans-55.6-46.5175.8-64.9-20.2000112.1V17 Y40 D43 S73 S76 A82 W83 D84 L100 L101V17-H80 HydrophobicContact CB-CB 4.44Å; V17-H80 HydrophobicContact CG2-CB 3.67Å; Y40-H80 PolarHBondContact OH-CE1 3.32Å; Y40-H80 PolarHBondContact OH-ND1 2.9Å; D43-H80 IonicContact OD1-CE1 3.25Å; D43-H80 IonicContact OD1-ND1 2.77Å; D43-H80 PolarHBondContact OD1-ND1 3.43Å; D43-H80 VanDerWaalsContact OD1-ND1 3.17Å; D43-H80 IonicContact OD2-CE1 3.64Å; D43-H80 IonicContact OD2-CG 3.66Å; D43-H80 PolarHBondContact OD2-N 2.87Å; D43-H80 VanDerWaalsContact OD2-N 3.16Å; D43-H80 IonicContact OD2-ND1 2.73Å; D43-H80 PolarHBondContact OD2-ND1 2.97Å; S73-H80 PolarHBondContact OG-CE1 2.81Å; S73-H80 VanDerWaalsContact OG-CE1 3.28Å; S76-H80 PolarHBondContact O-N 2.73Å; S76-H80 VanDerWaalsContact O-N 3.08Å; H80-A82 PolarHBondContact O-N 2.73Å; H80-W83 PolarHBondContact O-N 3.29Å; H80-D84 VanDerWaalsContact O-CB 3.32Å; H80-D84 WeakPolarHBondContact O-CB 3.39Å; H80-D84 PolarHBondContact O-N 3.14Å; H80-L100 HydrophobicContact CB-CB 4.04Å; H80-L100 HydrophobicContact CB-CD1 4.09Å; H80-L100 PolarHBondContact CD2-O 2.89Å; H80-L101 PolarHBondContact NE2-O 2.86Å
81L98.5Very high97.3Very high40 Ų4052.2 Ų52.221%0.20928%0.278CS..Hα-helixtrans-65.5-39.8179.5-179.662.1000111.8V17 G20 F22 Q77 Y78 S79 W83 N85V17-L81 HydrophobicContact CG1-CD1 4.09Å; V17-L81 HydrophobicContact CG2-CB 4.05Å; G20-L81 WeakPolarHBondContact O-CD1 3.44Å; F22-L81 HydrophobicContact CE1-CB 3.89Å; F22-L81 HydrophobicContact CE1-CD2 3.79Å; F22-L81 HydrophobicContact CE1-CG 4.41Å; F22-L81 HydrophobicContact CZ-CB 4.3Å; F22-L81 HydrophobicContact CZ-CD2 3.65Å; Q77-L81 WeakPolarHBondContact O-CB 3.41Å; Q77-L81 PolarHBondContact O-N 3.3Å; Y78-L81 PolarHBondContact O-N 3.32Å; S79-L81 VanDerWaalsContact C-N 3.32Å; S79-L81 PolarHBondContact O-N 3.11Å; L81-W83 VanDerWaalsContact C-N 3.29Å; L81-W83 PolarHBondContact O-N 3.12Å; L81-N85 WeakPolarHBondContact CD1-ND2 3.28Å; L81-N85 WeakPolarHBondContact O-CB 3.27Å; L81-N85 VanDerWaalsContact O-CG 3.28Å; L81-N85 PolarHBondContact O-N 3.35Å; L81-N85 VanDerWaalsContact O-N 3.1Å; L81-N85 PolarHBondContact O-ND2 2.72Å
82A98.3Very high97.2Very high53 Ų5352.3 Ų52.344%0.43828%0.278SS..Hα-helixtrans-63.3-38.2175.100000111.6F44 Y78 S79 H80 L86F44-A82 HydrophobicContact CZ-CB 4.15Å; Y78-A82 WeakPolarHBondContact O-CB 3.41Å; Y78-A82 PolarHBondContact O-N 3.09Å; S79-A82 PolarHBondContact O-N 3.25Å; S79-A82 VanDerWaalsContact O-N 3.15Å; H80-A82 PolarHBondContact O-N 2.73Å; A82-L86 PolarHBondContact O-N 3.39Å
83W98Very high97.1Very high0 Ų052.3 Ų52.30%028%0.278CS..Hα-helixtrans-76.2-36-179.6-158.828.1000113.4Y40 D43 F44 C48 P49 I52 S79 H80 L81 N85 L86 G91 L93Y40-W83 AromaticContact CE2-CZ3 3.81Å; Y40-W83 HydrophobicContact CE2-CZ3 3.81Å; D43-W83 HydrophobicContact CB-CD2 4.18Å; D43-W83 HydrophobicContact CB-CE3 3.73Å; D43-W83 HydrophobicContact CB-CZ3 4.13Å; D43-W83 WeakPolarHBondContact OD1-CZ3 3.1Å; F44-W83 HydrophobicContact CD1-CB 4.48Å; F44-W83 AromaticContact CD1-CD1 3.39Å; F44-W83 AromaticContact CD1-CG 3.98Å; F44-W83 HydrophobicContact CD1-CG 3.98Å; F44-W83 AromaticContact CD1-NE1 3.83Å; F44-W83 HydrophobicContact CE1-CB 3.81Å; F44-W83 AromaticContact CE1-CD1 3.34Å; F44-W83 AromaticContact CE1-CG 3.76Å; F44-W83 HydrophobicContact CE1-CG 3.76Å; F44-W83 HydrophobicContact CE2-CB 4.01Å; F44-W83 HydrophobicContact CE2-CG 4.32Å; F44-W83 HydrophobicContact CG-CG 4.36Å; F44-W83 HydrophobicContact CZ-CB 3.54Å; F44-W83 AromaticContact CZ-CD1 4Å; F44-W83 AromaticContact CZ-CG 3.94Å; F44-W83 HydrophobicContact CZ-CG 3.94Å; F44-W83 VanDerWaalsContact N-CE2 3.34Å; C48-W83 HydrophobicContact CB-CH2 3.81Å; P49-W83 HydrophobicContact CB-CH2 4.14Å; P49-W83 HydrophobicContact CB-CZ2 3.66Å; P49-W83 HydrophobicContact CG-CH2 4.44Å; P49-W83 HydrophobicContact CG-CZ2 3.9Å; I52-W83 HydrophobicContact CD1-CH2 3.98Å; I52-W83 HydrophobicContact CD1-CZ3 3.59Å; S79-W83 PolarHBondContact O-N 3.49Å; H80-W83 PolarHBondContact O-N 3.29Å; L81-W83 VanDerWaalsContact C-N 3.29Å; L81-W83 PolarHBondContact O-N 3.12Å; W83-N85 VanDerWaalsContact C-N 3.31Å; W83-L86 PolarHBondContact O-N 3.04Å; W83-G91 PolarHBondContact NE1-O 2.64Å; W83-L93 HydrophobicContact CD2-CD1 3.92Å; W83-L93 HydrophobicContact CD2-CD2 4.01Å; W83-L93 HydrophobicContact CD2-CG 3.64Å; W83-L93 HydrophobicContact CE3-CD1 3.6Å; W83-L93 HydrophobicContact CE3-CD2 4Å; W83-L93 HydrophobicContact CE3-CG 3.8Å; W83-L93 HydrophobicContact CG-CD1 4.34Å; W83-L93 HydrophobicContact CG-CG 4.01Å; W83-L93 HydrophobicContact CH2-CD2 3.87Å; W83-L93 HydrophobicContact CZ2-CD2 3.89Å; W83-L93 HydrophobicContact CZ2-CG 4.43Å; W83-L93 HydrophobicContact CZ3-CD1 4.1Å; W83-L93 HydrophobicContact CZ3-CD2 3.91Å; W83-L93 HydrophobicContact CZ3-CG 4.23Å; W83-L93 PolarHBondContact O-N 3.24Å; W83-L93 VanDerWaalsContact O-N 3.07Å
84D97.7Very high96.9Very high5 Ų552.9 Ų52.93%0.02728%0.284CS..Hα-helixtrans-60.4-39.7170.9-170.970.7000111.6H80 L86 G94 H95 M96 L100H80-D84 VanDerWaalsContact O-CB 3.32Å; H80-D84 WeakPolarHBondContact O-CB 3.39Å; H80-D84 PolarHBondContact O-N 3.14Å; D84-L86 VanDerWaalsContact C-N 3.28Å; D84-L86 PolarHBondContact O-N 2.99Å; D84-G94 CarbonylContact O-C 3.54Å; D84-G94 WeakPolarHBondContact O-CA 3.38Å; D84-G94 VanDerWaalsContact OD1-O 3.1Å; D84-H95 IonicContact OD2-ND1 3.12Å; D84-H95 PolarHBondContact OD2-ND1 2.82Å; D84-M96 WeakPolarHBondContact OD1-CB 3.21Å; D84-M96 VanDerWaalsContact OD1-CG 3.23Å; D84-M96 WeakPolarHBondContact OD1-CG 3.15Å; D84-M96 PolarHBondContact OD1-N 2.94Å; D84-L100 HydrophobicContact CB-CD1 4.41Å
85N97Very high96.7Very high112 Ų11258 Ų5860%0.59931%0.308SS*.THydrogen-bonded Turntrans-76.4-11.1178.4-73.9-44000114.2L81 W83L81-N85 WeakPolarHBondContact CD1-ND2 3.28Å; L81-N85 WeakPolarHBondContact O-CB 3.27Å; L81-N85 VanDerWaalsContact O-CG 3.28Å; L81-N85 PolarHBondContact O-N 3.35Å; L81-N85 VanDerWaalsContact O-N 3.1Å; L81-N85 PolarHBondContact O-ND2 2.72Å; W83-N85 VanDerWaalsContact C-N 3.31Å
86L96.5Very high96.7Very high61 Ų6157 Ų5732%0.31930%0.302SS..SBendtrans-88.1135.5179.3-175.665.6000110.5F44 A82 W83 D84 G92 L93 G94F44-L86 HydrophobicContact CE1-CD2 4.28Å; A82-L86 PolarHBondContact O-N 3.39Å; W83-L86 PolarHBondContact O-N 3.04Å; D84-L86 VanDerWaalsContact C-N 3.28Å; D84-L86 PolarHBondContact O-N 2.99Å; L86-G92 CarbonylContact O-C 3.49Å; L86-G92 VanDerWaalsContact O-CA 3.28Å; L86-G92 WeakPolarHBondContact O-CA 3.47Å; L86-L93 PolarHBondContact O-N 3.21Å; L86-G94 WeakPolarHBondContact O-CA 3.38Å; L86-G94 PolarHBondContact O-N 3.28Å
87D95.2Very high96.6Very high115 Ų11560.9 Ų60.962%0.61532%0.315SS*.  trans-63.9143.7178-73.5-48.9000112.9K89 S90 G91 G92D87-K89 PolarHBondContact O-N 2.73Å; D87-K89 VanDerWaalsContact O-N 3.17Å; D87-S90 CarbonylContact O-C 3.59Å; D87-S90 WeakPolarHBondContact O-CA 3.37Å; D87-S90 PolarHBondContact O-N 3.31Å; D87-G91 PolarHBondContact O-N 3.07Å; D87-G92 WeakPolarHBondContact O-CA 3.21Å; D87-G92 PolarHBondContact O-N 3.37Å
88R95.3Very high96.6Very high100 Ų10059.3 Ų59.338%0.37731%0.308SS..G310 helixtrans-54.1-37.2177-64.5-178.2-177.1-176.73113.7I53 D57 S90 G91 G92 L93I53-R88 HydrophobicContact CD1-CG 3.83Å; I53-R88 VanDerWaalsContact CG2-NH1 3.26Å; D57-R88 IonicContact OD1-CZ 2.77Å; D57-R88 IonicContact OD1-NH1 2.77Å; D57-R88 PolarHBondContact OD1-NH1 2.86Å; D57-R88 IonicContact OD1-NH2 3.45Å; D57-R88 PolarHBondContact OD1-NH2 3.21Å; D57-R88 IonicContact OD2-CZ 3.8Å; D57-R88 IonicContact OD2-NH1 3.29Å; D57-R88 PolarHBondContact OD2-NH1 2.99Å; D57-R88 IonicContact OD2-NH2 2.73Å; R88-S90 PolarHBondContact O-N 3.06Å; R88-G91 PolarHBondContact O-N 3.13Å; R88-G91 VanDerWaalsContact O-N 3.13Å; R88-G92 WeakPolarHBondContact CA-O 3.42Å; R88-L93 WeakPolarHBondContact CG-O 3.46Å; R88-L93 PolarHBondContact NE-O 3.11Å
89K93.8Very high96.6Very high212 Ų21252.4 Ų52.492%0.92228%0.281SS*.G310 helixtrans-65.2-23.7178.6-66.6-177.7-179.4177.40112.9D87D87-K89 PolarHBondContact O-N 2.73Å; D87-K89 VanDerWaalsContact O-N 3.17Å
90S93.3Very high96.7Very high83 Ų8351.1 Ų51.158%0.5827%0.273SS*.G310 helixtrans-9912.9178.5-560000112.3D87 R88D87-S90 CarbonylContact O-C 3.59Å; D87-S90 WeakPolarHBondContact O-CA 3.37Å; D87-S90 PolarHBondContact O-N 3.31Å; R88-S90 PolarHBondContact O-N 3.06Å
91G93.3Very high96.7Very high40 Ų4051.1 Ų51.141%0.41227%0.273SS..THydrogen-bonded Turntrans83.510.6-177.500000114.7W83 D87 R88W83-G91 PolarHBondContact NE1-O 2.64Å; D87-G91 PolarHBondContact O-N 3.07Å; R88-G91 PolarHBondContact O-N 3.13Å; R88-G91 VanDerWaalsContact O-N 3.13Å
92G96.2Very high96.7Very high1 Ų149.7 Ų49.71%0.0127%0.266CS..  trans-83.3-178.7173.200000113.9L86 D87 R88L86-G92 CarbonylContact O-C 3.49Å; L86-G92 VanDerWaalsContact O-CA 3.28Å; L86-G92 WeakPolarHBondContact O-CA 3.47Å; D87-G92 WeakPolarHBondContact O-CA 3.21Å; D87-G92 PolarHBondContact O-N 3.37Å; R88-G92 WeakPolarHBondContact CA-O 3.42Å
93L97.3Very high96.7Very high0 Ų047.4 Ų47.40%025%0.247CC..  trans-87.6-30174.1-59.3179.5000111.7P49 I52 I53 W83 L86 R88 M96 L100P49-L93 HydrophobicContact CB-CD2 3.85Å; I52-L93 HydrophobicContact CB-CD2 4.09Å; I52-L93 HydrophobicContact CD1-CD1 4.46Å; I52-L93 HydrophobicContact CD1-CD2 4.11Å; I52-L93 HydrophobicContact CG2-CD1 4.14Å; I52-L93 HydrophobicContact CG2-CD2 4.15Å; I53-L93 HydrophobicContact CG1-CD2 4.43Å; W83-L93 HydrophobicContact CD2-CD1 3.92Å; W83-L93 HydrophobicContact CD2-CD2 4.01Å; W83-L93 HydrophobicContact CD2-CG 3.64Å; W83-L93 HydrophobicContact CE3-CD1 3.6Å; W83-L93 HydrophobicContact CE3-CD2 4Å; W83-L93 HydrophobicContact CE3-CG 3.8Å; W83-L93 HydrophobicContact CG-CD1 4.34Å; W83-L93 HydrophobicContact CG-CG 4.01Å; W83-L93 HydrophobicContact CH2-CD2 3.87Å; W83-L93 HydrophobicContact CZ2-CD2 3.89Å; W83-L93 HydrophobicContact CZ2-CG 4.43Å; W83-L93 HydrophobicContact CZ3-CD1 4.1Å; W83-L93 HydrophobicContact CZ3-CD2 3.91Å; W83-L93 HydrophobicContact CZ3-CG 4.23Å; W83-L93 PolarHBondContact O-N 3.24Å; W83-L93 VanDerWaalsContact O-N 3.07Å; L86-L93 PolarHBondContact O-N 3.21Å; R88-L93 WeakPolarHBondContact CG-O 3.46Å; R88-L93 PolarHBondContact NE-O 3.11Å; L93-M96 HydrophobicContact CB-CE 3.85Å; L93-M96 HydrophobicContact CB-CG 3.92Å; L93-M96 HydrophobicContact CB-SD 3.97Å; L93-M96 HydrophobicContact CD1-CG 3.96Å; L93-M96 HydrophobicContact CD1-SD 4.44Å; L93-M96 WeakPolarHBondContact O-CE 3.21Å; L93-L100 HydrophobicContact CD1-CD1 3.74Å; L93-L100 HydrophobicContact CD1-CD2 4.48Å
94G95.3Very high96.7Very high12 Ų1255.3 Ų55.312%0.12428%0.276CS..  trans64.9-176.9-155.300000111.2D84 L86 M96D84-G94 CarbonylContact O-C 3.54Å; D84-G94 WeakPolarHBondContact O-CA 3.38Å; D84-G94 VanDerWaalsContact OD1-O 3.1Å; L86-G94 WeakPolarHBondContact O-CA 3.38Å; L86-G94 PolarHBondContact O-N 3.28Å; G94-M96 VanDerWaalsContact O-CE 3.31Å; G94-M96 WeakPolarHBondContact O-CE 3.41Å; G94-M96 PolarHBondContact O-N 3.47Å; G94-M96 VanDerWaalsContact O-N 3.12Å
95H94.5Very high96.7Very high115 Ų11562.3 Ų62.353%0.53231%0.307SS..SBendtrans-65.8115-176.4-164.457.3000112.5D84D84-H95 IonicContact OD2-ND1 3.12Å; D84-H95 PolarHBondContact OD2-ND1 2.82Å
96M97.5Very high96.7Very high3 Ų359.9 Ų59.92%0.01529%0.292CS..  trans-83.9140.5-179.2-66.8-64.593.800112.6I52 I53 S56 D84 L93 G94 L100I52-M96 HydrophobicContact CG2-CG 4.37Å; I52-M96 HydrophobicContact CG2-SD 3.68Å; I53-M96 HydrophobicContact CG1-CE 4.26Å; S56-M96 VanDerWaalsContact CB-SD 3.55Å; D84-M96 WeakPolarHBondContact OD1-CB 3.21Å; D84-M96 VanDerWaalsContact OD1-CG 3.23Å; D84-M96 WeakPolarHBondContact OD1-CG 3.15Å; D84-M96 PolarHBondContact OD1-N 2.94Å; L93-M96 HydrophobicContact CB-CE 3.85Å; L93-M96 HydrophobicContact CB-CG 3.92Å; L93-M96 HydrophobicContact CB-SD 3.97Å; L93-M96 HydrophobicContact CD1-CG 3.96Å; L93-M96 HydrophobicContact CD1-SD 4.44Å; L93-M96 WeakPolarHBondContact O-CE 3.21Å; G94-M96 VanDerWaalsContact O-CE 3.31Å; G94-M96 WeakPolarHBondContact O-CE 3.41Å; G94-M96 PolarHBondContact O-N 3.47Å; G94-M96 VanDerWaalsContact O-N 3.12Å; M96-L100 HydrophobicContact CG-CD1 4.25Å; M96-L100 HydrophobicContact CG-CD2 4.35Å
97K97.7Very high96.8Very high113 Ų11362.9 Ų62.949%0.49130%0.304SS..SBendtrans-96.1-0.4175.7-57.9176.2-173.3171.80112.8S56 V59S56-K97 PolarHBondContact OG-N 2.64Å; V59-K97 HydrophobicContact CG1-CB 3.78Å; V59-K97 HydrophobicContact CG1-CD 3.95Å
98I98.5Very high97Very high3 Ų358 Ų582%0.01528%0.278CS..SBendtrans-116.5146.7178.258176000109.5F38 I52 F55 V59 V69 A71F38-I98 HydrophobicContact CE1-CD1 4.01Å; F38-I98 HydrophobicContact CZ-CD1 4.12Å; I52-I98 HydrophobicContact CG2-CD1 4.2Å; F55-I98 HydrophobicContact CB-CD1 4.11Å; V59-I98 HydrophobicContact CB-CG2 4.01Å; V59-I98 HydrophobicContact CG2-CG2 3.46Å; V59-I98 VanDerWaalsContact CG2-CG2 3.46Å; V69-I98 HydrophobicContact CB-CG2 3.91Å; V69-I98 HydrophobicContact CG1-CD1 4.37Å; V69-I98 HydrophobicContact CG1-CG2 4.28Å; A71-I98 HydrophobicContact CB-CD1 4.27Å
99P98.7Very high97.1Very high5 Ų553.2 Ų53.23%0.03226%0.26CS..  trans-60.6136.3172.6-23.835.3000112.4A16 V17 I18 I25 V69 I70 A71A16-P99 HydrophobicContact CB-CB 4.23Å; V17-P99 WeakPolarHBondContact O-CA 3.47Å; I18-P99 HydrophobicContact CD1-CB 3.99Å; I18-P99 HydrophobicContact CD1-CG 3.9Å; I18-P99 HydrophobicContact CG1-CB 3.79Å; I18-P99 HydrophobicContact CG1-CG 3.99Å; I25-P99 HydrophobicContact CD1-CB 4.07Å; V69-P99 VanDerWaalsContact O-CD 3.27Å; V69-P99 WeakPolarHBondContact O-CD 3.39Å; I70-P99 HydrophobicContact CG1-CG 4.47Å; I70-P99 HydrophobicContact CG2-CB 4.39Å; A71-P99 PolarHBondContact N-O 3.02Å
100L98.8Very high97.3Very high1 Ų147.5 Ų47.51%0.00524%0.235CC..EExtended strand (participates in β ladder)trans-104.898.5169.6-52.4179.7000109A16 V17 I52 A71 H80 D84 L93 M96A16-L100 CarbonylContact C-O 3.49Å; A16-L100 WeakPolarHBondContact CA-O 3.32Å; A16-L100 WeakPolarHBondContact CB-O 3.5Å; V17-L100 HydrophobicContact CB-CB 4.29Å; V17-L100 PolarHBondContact N-O 2.77Å; V17-L100 PolarHBondContact O-N 2.97Å; I52-L100 HydrophobicContact CG2-CD2 3.88Å; A71-L100 HydrophobicContact CB-CD2 3.86Å; H80-L100 HydrophobicContact CB-CB 4.04Å; H80-L100 HydrophobicContact CB-CD1 4.09Å; H80-L100 PolarHBondContact CD2-O 2.89Å; D84-L100 HydrophobicContact CB-CD1 4.41Å; L93-L100 HydrophobicContact CD1-CD1 3.74Å; L93-L100 HydrophobicContact CD1-CD2 4.48Å; M96-L100 HydrophobicContact CG-CD1 4.25Å; M96-L100 HydrophobicContact CG-CD2 4.35Å
101L98.9Very high97.6Very high0 Ų045.5 Ų45.50%022%0.223CC..EExtended strand (participates in β ladder)trans-84.8122.8-175.1179.661.7000111.8F12 A16 I25 I70 A71 C72 S73 H80 I108F12-L101 HydrophobicContact CD2-CD2 3.72Å; F12-L101 HydrophobicContact CE2-CD2 3.79Å; F12-L101 HydrophobicContact CG-CD2 4.44Å; A16-L101 HydrophobicContact CB-CB 4.4Å; A16-L101 HydrophobicContact CB-CD1 4.25Å; I25-L101 HydrophobicContact CD1-CD1 4.17Å; I25-L101 HydrophobicContact CG1-CD1 3.92Å; I70-L101 HydrophobicContact CG2-CB 3.96Å; I70-L101 HydrophobicContact CG2-CD2 4.33Å; A71-L101 WeakPolarHBondContact O-CB 3.49Å; A71-L101 PolarHBondContact O-N 2.84Å; C72-L101 VanDerWaalsContact CA-O 3.31Å; C72-L101 WeakPolarHBondContact CA-O 3.45Å; C72-L101 HydrophobicContact CB-CB 4.12Å; C72-L101 HydrophobicContact CB-CD2 4.44Å; C72-L101 PolarHBondContact SG-O 2.85Å; S73-L101 PolarHBondContact N-O 2.94Å; H80-L101 PolarHBondContact NE2-O 2.86Å; L101-I108 HydrophobicContact CD2-CD1 3.99Å; L101-I108 HydrophobicContact CG-CD1 4.28Å
102A98.8Very high97.8Very high9 Ų943.7 Ų43.77%0.07420%0.204CC..EExtended strand (participates in β ladder)trans-86.7115.8177.400000111.6Q15 D75 Q77Q15-A102 WeakPolarHBondContact O-CB 3.38Å; Q15-A102 PolarHBondContact O-N 2.85Å; D75-A102 WeakPolarHBondContact O-CB 3.32Å; Q77-A102 HydrophobicContact CB-CB 4.1Å
103D98.8Very high97.9Very high5 Ų546.2 Ų46.23%0.02723%0.23CC..  trans-101.154.2172.4-177.231.9000111.2S73 K105 Q106 E107 I108 S109S73-D103 WeakPolarHBondContact O-CA 3.4Å; S73-D103 WeakPolarHBondContact O-CB 3.23Å; S73-D103 PolarHBondContact O-N 3.42Å; D103-K105 PolarHBondContact O-N 2.81Å; D103-Q106 PolarHBondContact O-N 3.43Å; D103-Q106 WeakPolarHBondContact OD1-CA 3.16Å; D103-Q106 PolarHBondContact OD1-N 2.95Å; D103-Q106 VanDerWaalsContact OD2-C 3.3Å; D103-Q106 WeakPolarHBondContact OD2-CA 3.49Å; D103-E107 PolarHBondContact OD1-N 2.8Å; D103-I108 HydrophobicContact CB-CB 4.12Å; D103-I108 HydrophobicContact CB-CD1 4.06Å; D103-I108 HydrophobicContact CB-CG1 4.36Å; D103-I108 WeakPolarHBondContact OD1-CG1 3.34Å; D103-I108 PolarHBondContact OD1-N 3.28Å; D103-I108 PolarHBondContact OD2-N 2.77Å; D103-S109 WeakPolarHBondContact OD2-CB 3.23Å; D103-S109 PolarHBondContact OD2-N 3.48Å; D103-S109 PolarHBondContact OD2-OG 2.97Å
104R97.6Very high97.9Very high166 Ų16646.2 Ų46.263%0.62623%0.23SC*.THydrogen-bonded Turntrans-60.6-24.8-173.9-171.755.5178.3165.32113.9
105K97.5Very high98.1Very high153 Ų15346.8 Ų46.867%0.66523%0.229SC*.THydrogen-bonded Turntrans-88.5-5176.7-63.9-174.2-178.5178.30113.5D103 E107D103-K105 PolarHBondContact O-N 2.81Å; K105-E107 HydrophobicContact CB-CG 3.86Å; K105-E107 WeakPolarHBondContact CD-OE1 3.27Å; K105-E107 PolarHBondContact O-N 2.7Å; K105-E107 VanDerWaalsContact O-N 3.1Å
106Q98Very high98.2Very high60 Ų6042.4 Ų42.428%0.2821%0.21SC..SBendtrans63.211.4-178.7-48.3156.8-1.300113T74 D103 I108 S109 K110 F115T74-Q106 HydrophobicContact CG2-CG 4.1Å; D103-Q106 PolarHBondContact O-N 3.43Å; D103-Q106 WeakPolarHBondContact OD1-CA 3.16Å; D103-Q106 PolarHBondContact OD1-N 2.95Å; D103-Q106 VanDerWaalsContact OD2-C 3.3Å; D103-Q106 WeakPolarHBondContact OD2-CA 3.49Å; Q106-I108 VanDerWaalsContact C-N 3.34Å; Q106-S109 PolarHBondContact O-OG 3.35Å; Q106-K110 HydrophobicContact CB-CD 4.44Å; Q106-K110 WeakPolarHBondContact O-CB 3.28Å; Q106-K110 WeakPolarHBondContact O-CD 3.49Å; Q106-K110 WeakPolarHBondContact O-CG 3.44Å; Q106-K110 PolarHBondContact O-N 3.41Å; Q106-F115 HydrophobicContact CB-CD2 3.91Å; Q106-F115 HydrophobicContact CB-CE2 3.68Å; Q106-F115 HydrophobicContact CB-CZ 4.11Å; Q106-F115 VanDerWaalsContact CD-CE2 3.42Å; Q106-F115 HydrophobicContact CG-CD2 4.12Å; Q106-F115 HydrophobicContact CG-CE2 3.43Å; Q106-F115 VanDerWaalsContact CG-CE2 3.43Å; Q106-F115 HydrophobicContact CG-CZ 3.88Å
107E98.1Very high98.2Very high124 Ų12448.7 Ų48.758%0.57924%0.239SC*.Hα-helixtrans-70.4-37.1-175.9-72.6173-175.300110D103 K105 A111D103-E107 PolarHBondContact OD1-N 2.8Å; K105-E107 HydrophobicContact CB-CG 3.86Å; K105-E107 WeakPolarHBondContact CD-OE1 3.27Å; K105-E107 PolarHBondContact O-N 2.7Å; K105-E107 VanDerWaalsContact O-N 3.1Å; E107-A111 WeakPolarHBondContact O-CB 3.38Å; E107-A111 PolarHBondContact O-N 3Å
108I98.7Very high98.1Very high12 Ų1252.3 Ų52.36%0.06226%0.258CS..Hα-helixtrans-74.8-50.9-176.9-52.5169.2000109.5F12 F39 L101 D103 Q106 K110 A111 Y112F12-I108 HydrophobicContact CB-CB 4.47Å; F12-I108 HydrophobicContact CB-CD1 4.06Å; F12-I108 HydrophobicContact CB-CG1 3.91Å; F12-I108 HydrophobicContact CB-CG2 3.79Å; F12-I108 HydrophobicContact CG-CG2 4.35Å; F39-I108 HydrophobicContact CE1-CG2 3.96Å; F39-I108 HydrophobicContact CZ-CG2 3.81Å; L101-I108 HydrophobicContact CD2-CD1 3.99Å; L101-I108 HydrophobicContact CG-CD1 4.28Å; D103-I108 HydrophobicContact CB-CB 4.12Å; D103-I108 HydrophobicContact CB-CD1 4.06Å; D103-I108 HydrophobicContact CB-CG1 4.36Å; D103-I108 WeakPolarHBondContact OD1-CG1 3.34Å; D103-I108 PolarHBondContact OD1-N 3.28Å; D103-I108 PolarHBondContact OD2-N 2.77Å; Q106-I108 VanDerWaalsContact C-N 3.34Å; I108-K110 VanDerWaalsContact C-N 3.32Å; I108-K110 PolarHBondContact O-N 2.94Å; I108-A111 PolarHBondContact O-N 3.01Å; I108-A111 VanDerWaalsContact O-N 3.12Å; I108-Y112 HydrophobicContact CG2-CD2 3.95Å; I108-Y112 HydrophobicContact CG2-CE2 4.17Å; I108-Y112 WeakPolarHBondContact O-CD2 3.37Å; I108-Y112 PolarHBondContact O-N 3.35Å
109S98.5Very high97.9Very high0 Ų055.3 Ų55.30%027%0.274CS..Hα-helixtrans-60-39177.450.90000112.2D103 Q106 G113 V114 F115D103-S109 WeakPolarHBondContact OD2-CB 3.23Å; D103-S109 PolarHBondContact OD2-N 3.48Å; D103-S109 PolarHBondContact OD2-OG 2.97Å; Q106-S109 PolarHBondContact O-OG 3.35Å; S109-G113 PolarHBondContact O-N 2.98Å; S109-G113 VanDerWaalsContact O-N 3.1Å; S109-V114 WeakPolarHBondContact O-CG2 3.39Å; S109-V114 PolarHBondContact O-N 2.89Å; S109-F115 PolarHBondContact O-N 3.45Å; S109-F115 WeakPolarHBondContact OG-CD2 3.24Å
110K98.1Very high97.8Very high93 Ų9356.1 Ų56.140%0.40428%0.283SS..Hα-helixtrans-65.8-44.2171.6-73.8177.3179.5-159.10112.2Q106 I108 Y112 G113 F115 E117Q106-K110 HydrophobicContact CB-CD 4.44Å; Q106-K110 WeakPolarHBondContact O-CB 3.28Å; Q106-K110 WeakPolarHBondContact O-CD 3.49Å; Q106-K110 WeakPolarHBondContact O-CG 3.44Å; Q106-K110 PolarHBondContact O-N 3.41Å; I108-K110 VanDerWaalsContact C-N 3.32Å; I108-K110 PolarHBondContact O-N 2.94Å; K110-Y112 VanDerWaalsContact C-N 3.29Å; K110-Y112 PolarHBondContact O-N 3.14Å; K110-G113 PolarHBondContact O-N 3.04Å; K110-F115 HydrophobicContact CB-CB 4.47Å; K110-F115 HydrophobicContact CD-CD1 4.2Å; K110-F115 HydrophobicContact CG-CB 3.66Å; K110-F115 HydrophobicContact CG-CD1 3.8Å; K110-F115 HydrophobicContact CG-CG 3.8Å; K110-E117 WeakPolarHBondContact CE-OE1 3.31Å; K110-E117 IonicContact NZ-OE1 3.55Å; K110-E117 PolarHBondContact NZ-OE1 2.97Å; K110-E117 IonicContact NZ-OE2 3.49Å; K110-E117 PolarHBondContact NZ-OE2 3.44Å; K110-E117 VanDerWaalsContact NZ-OE2 3.12Å
111A98.2Very high97.8Very high40 Ų4058 Ų5833%0.33129%0.293SS..Hα-helixtrans-63.7-35178.300000112.7P10 E107 I108 G113P10-A111 HydrophobicContact CB-CB 3.94Å; P10-A111 WeakPolarHBondContact CG-O 3.39Å; E107-A111 WeakPolarHBondContact O-CB 3.38Å; E107-A111 PolarHBondContact O-N 3Å; I108-A111 PolarHBondContact O-N 3.01Å; I108-A111 VanDerWaalsContact O-N 3.12Å; A111-G113 VanDerWaalsContact C-N 3.29Å
112Y98.6Very high97.7Very high2 Ų258 Ų581%0.00829%0.293CS..THydrogen-bonded Turntrans-83.7-0.2175-81.2-97.2000113.6L3 P10 F12 L37 F39 I108 K110 V114 F127 I129L3-Y112 VanDerWaalsContact CD1-CA 3.47Å; L3-Y112 WeakPolarHBondContact CD1-O 3.5Å; P10-Y112 HydrophobicContact CB-CD2 4.14Å; P10-Y112 HydrophobicContact CB-CE2 3.75Å; P10-Y112 HydrophobicContact CG-CD2 4.25Å; P10-Y112 HydrophobicContact CG-CE2 4.11Å; P10-Y112 WeakPolarHBondContact O-CE2 3.39Å; P10-Y112 PolarHBondContact O-OH 3.34Å; F12-Y112 HydrophobicContact CD1-CE2 4.1Å; L37-Y112 HydrophobicContact CD2-CD1 4.16Å; L37-Y112 HydrophobicContact CD2-CD2 4.29Å; L37-Y112 HydrophobicContact CD2-CE1 3.7Å; L37-Y112 HydrophobicContact CD2-CE2 3.87Å; L37-Y112 HydrophobicContact CD2-CG 4.43Å; F39-Y112 HydrophobicContact CE2-CD1 4.11Å; F39-Y112 HydrophobicContact CE2-CD2 4.4Å; F39-Y112 AromaticContact CE2-CG 3.82Å; F39-Y112 HydrophobicContact CE2-CG 3.82Å; F39-Y112 HydrophobicContact CZ-CD1 4.47Å; F39-Y112 AromaticContact CZ-CD2 3.96Å; F39-Y112 HydrophobicContact CZ-CD2 3.96Å; F39-Y112 AromaticContact CZ-CG 3.79Å; F39-Y112 HydrophobicContact CZ-CG 3.79Å; I108-Y112 HydrophobicContact CG2-CD2 3.95Å; I108-Y112 HydrophobicContact CG2-CE2 4.17Å; I108-Y112 WeakPolarHBondContact O-CD2 3.37Å; I108-Y112 PolarHBondContact O-N 3.35Å; K110-Y112 VanDerWaalsContact C-N 3.29Å; K110-Y112 PolarHBondContact O-N 3.14Å; Y112-V114 VanDerWaalsContact C-N 3.29Å; Y112-V114 PolarHBondContact O-N 2.94Å; Y112-F127 HydrophobicContact CD1-CB 4.45Å; Y112-F127 AromaticContact CD1-CD1 3.73Å; Y112-F127 HydrophobicContact CD1-CD1 3.73Å; Y112-F127 AromaticContact CD1-CD2 3.62Å; Y112-F127 HydrophobicContact CD1-CD2 3.62Å; Y112-F127 AromaticContact CD1-CE1 3.79Å; Y112-F127 HydrophobicContact CD1-CE1 3.79Å; Y112-F127 AromaticContact CD1-CE2 3.69Å; Y112-F127 HydrophobicContact CD1-CE2 3.69Å; Y112-F127 AromaticContact CD1-CG 3.66Å; Y112-F127 HydrophobicContact CD1-CG 3.66Å; Y112-F127 AromaticContact CD1-CZ 3.78Å; Y112-F127 HydrophobicContact CD1-CZ 3.78Å; Y112-F127 HydrophobicContact CE1-CB 4.27Å; Y112-F127 HydrophobicContact CE1-CD1 4.19Å; Y112-F127 HydrophobicContact CE1-CD2 4.21Å; Y112-F127 AromaticContact CE1-CG 3.96Å; Y112-F127 HydrophobicContact CE1-CG 3.96Å; Y112-F127 HydrophobicContact CG-CE2 4.24Å; Y112-F127 HydrophobicContact CG-CZ 4.33Å; Y112-F127 VanDerWaalsContact O-CZ 3.32Å; Y112-F127 WeakPolarHBondContact O-CZ 3.31Å; Y112-I129 HydrophobicContact CE1-CD1 4.46Å
113G97.9Very high97.7Very high54 Ų5460.5 Ų60.556%0.55730%0.303SS*.THydrogen-bonded Turntrans6628.4175.100000114.2S109 K110 A111S109-G113 PolarHBondContact O-N 2.98Å; S109-G113 VanDerWaalsContact O-N 3.1Å; K110-G113 PolarHBondContact O-N 3.04Å; A111-G113 VanDerWaalsContact C-N 3.29Å
114V98.2Very high97.7Very high1 Ų160.8 Ų60.81%0.00630%0.303CS..  trans-118.3-3.4-177.2-65.80000113F39 S109 Y112 A122 F123 F127 I140F39-V114 HydrophobicContact CB-CG2 4.21Å; F39-V114 HydrophobicContact CD1-CG2 3.93Å; F39-V114 HydrophobicContact CD2-CG2 3.8Å; F39-V114 HydrophobicContact CE1-CG2 4.22Å; F39-V114 HydrophobicContact CE2-CG2 4.1Å; F39-V114 HydrophobicContact CG-CG2 3.7Å; F39-V114 HydrophobicContact CZ-CG2 4.28Å; S109-V114 WeakPolarHBondContact O-CG2 3.39Å; S109-V114 PolarHBondContact O-N 2.89Å; Y112-V114 VanDerWaalsContact C-N 3.29Å; Y112-V114 PolarHBondContact O-N 2.94Å; V114-A122 HydrophobicContact CG2-CB 4.27Å; V114-A122 CarbonylContact O-C 3.5Å; V114-A122 VanDerWaalsContact O-CA 3.31Å; V114-A122 WeakPolarHBondContact O-CA 3.47Å; V114-F123 PolarHBondContact O-N 2.94Å; V114-F127 HydrophobicContact CG1-CE2 3.93Å; V114-F127 HydrophobicContact CG1-CZ 3.69Å; V114-I140 HydrophobicContact CG1-CD1 3.9Å; V114-I140 HydrophobicContact CG1-CG1 4.12Å
115F98.2Very high97.7Very high24 Ų2452.9 Ų52.911%0.10527%0.273CS..BIsolated β-bridgetrans-70.4128.4175.1-174.2-105.7000111T74 Q106 S109 K110 E117 G120T74-F115 HydrophobicContact CG2-CD2 4.11Å; T74-F115 HydrophobicContact CG2-CE2 4.08Å; Q106-F115 HydrophobicContact CB-CD2 3.91Å; Q106-F115 HydrophobicContact CB-CE2 3.68Å; Q106-F115 HydrophobicContact CB-CZ 4.11Å; Q106-F115 VanDerWaalsContact CD-CE2 3.42Å; Q106-F115 HydrophobicContact CG-CD2 4.12Å; Q106-F115 HydrophobicContact CG-CE2 3.43Å; Q106-F115 VanDerWaalsContact CG-CE2 3.43Å; Q106-F115 HydrophobicContact CG-CZ 3.88Å; S109-F115 PolarHBondContact O-N 3.45Å; S109-F115 WeakPolarHBondContact OG-CD2 3.24Å; K110-F115 HydrophobicContact CB-CB 4.47Å; K110-F115 HydrophobicContact CD-CD1 4.2Å; K110-F115 HydrophobicContact CG-CB 3.66Å; K110-F115 HydrophobicContact CG-CD1 3.8Å; K110-F115 HydrophobicContact CG-CG 3.8Å; F115-E117 HydrophobicContact CD1-CG 3.92Å; F115-E117 HydrophobicContact CE1-CB 4.37Å; F115-E117 HydrophobicContact CE1-CG 4.09Å; F115-E117 WeakPolarHBondContact CE1-OE2 3.14Å; F115-G120 VanDerWaalsContact CE2-C 3.47Å; F115-G120 WeakPolarHBondContact CE2-O 3.45Å
116D97.6Very high97.8Very high22 Ų2245.7 Ų45.712%0.11824%0.242CC..  trans-92.7107.8171.6-178.6-4.1000108.8E118 D119 G120 N121 F123 K143D116-E118 PolarHBondContact O-N 2.87Å; D116-E118 WeakPolarHBondContact OD1-CB 2.78Å; D116-E118 PolarHBondContact OD1-N 3.06Å; D116-D119 VanDerWaalsContact CB-OD1 3.25Å; D116-D119 WeakPolarHBondContact CB-OD1 3.39Å; D116-G120 WeakPolarHBondContact O-CA 3.36Å; D116-G120 PolarHBondContact O-N 3.3Å; D116-N121 WeakPolarHBondContact CB-O 3.48Å; D116-N121 PolarHBondContact N-O 3.1Å; D116-F123 HydrophobicContact CB-CD2 4.1Å; D116-F123 HydrophobicContact CB-CE2 3.62Å; D116-F123 HydrophobicContact CB-CZ 4.07Å; D116-K143 IonicContact OD2-NZ 3.88Å; D116-K143 PolarHBondContact OD2-NZ 2.72Å
117E96.8Very high97.8Very high135 Ų13542.9 Ų42.963%0.63123%0.229SC*.THydrogen-bonded Turntrans-68.1-16.9-179.1-62.1-80.6176.100112.5K110 F115K110-E117 WeakPolarHBondContact CE-OE1 3.31Å; K110-E117 IonicContact NZ-OE1 3.55Å; K110-E117 PolarHBondContact NZ-OE1 2.97Å; K110-E117 IonicContact NZ-OE2 3.49Å; K110-E117 PolarHBondContact NZ-OE2 3.44Å; K110-E117 VanDerWaalsContact NZ-OE2 3.12Å; F115-E117 HydrophobicContact CD1-CG 3.92Å; F115-E117 HydrophobicContact CE1-CB 4.37Å; F115-E117 HydrophobicContact CE1-CG 4.09Å; F115-E117 WeakPolarHBondContact CE1-OE2 3.14Å
118E96.5Very high97.8Very high189 Ų18937 Ų3788%0.88320%0.202SC*.THydrogen-bonded Turntrans-80.2-38.5179.1-64-171.5174.900112.3D116D116-E118 PolarHBondContact O-N 2.87Å; D116-E118 WeakPolarHBondContact OD1-CB 2.78Å; D116-E118 PolarHBondContact OD1-N 3.06Å
119D94.3Very high97.9Very high66 Ų6636.4 Ų36.435%0.35320%0.199SC..THydrogen-bonded Turntrans-110.1-12.9-175.188.9-26000114.9D116 N121 K143D116-D119 VanDerWaalsContact CB-OD1 3.25Å; D116-D119 WeakPolarHBondContact CB-OD1 3.39Å; D119-N121 VanDerWaalsContact C-N 3.35Å; D119-N121 WeakPolarHBondContact OD1-CA 3.49Å; D119-N121 WeakPolarHBondContact OD1-CB 3.31Å; D119-N121 PolarHBondContact OD1-N 3.37Å; D119-N121 PolarHBondContact OD2-ND2 3.24Å; D119-K143 IonicContact OD1-NZ 3.52Å; D119-K143 PolarHBondContact OD1-NZ 2.97Å; D119-K143 WeakPolarHBondContact OD2-CE 3.45Å; D119-K143 IonicContact OD2-NZ 3.76Å; D119-K143 PolarHBondContact OD2-NZ 3.21Å
120G96.8Very high97.9Very high23 Ų2336.8 Ų36.824%0.23720%0.201CC..SBendtrans79.412.4179.600000115.2T74 F115 D116T74-G120 PolarHBondContact OG1-O 2.77Å; F115-G120 VanDerWaalsContact CE2-C 3.47Å; F115-G120 WeakPolarHBondContact CE2-O 3.45Å; D116-G120 WeakPolarHBondContact O-CA 3.36Å; D116-G120 PolarHBondContact O-N 3.3Å
121N97.1Very high97.9Very high39 Ų3933.3 Ų33.321%0.20919%0.188CC..SBendtrans-115.4172.3179.8-61-45.5000111.5P41 D116 D119P41-N121 HydrophobicContact CB-CB 4.31Å; P41-N121 VanDerWaalsContact O-CB 3.32Å; P41-N121 WeakPolarHBondContact O-CB 3.34Å; P41-N121 PolarHBondContact O-OD1 3.22Å; D116-N121 WeakPolarHBondContact CB-O 3.48Å; D116-N121 PolarHBondContact N-O 3.1Å; D119-N121 VanDerWaalsContact C-N 3.35Å; D119-N121 WeakPolarHBondContact OD1-CA 3.49Å; D119-N121 WeakPolarHBondContact OD1-CB 3.31Å; D119-N121 PolarHBondContact OD1-N 3.37Å; D119-N121 PolarHBondContact OD2-ND2 3.24Å
122A97.9Very high97.9Very high0 Ų036.7 Ų36.70%020%0.2CC..BIsolated β-bridgetrans-91.3144.6171.700000111.8F39 P41 V114F39-A122 HydrophobicContact CB-CB 3.84Å; F39-A122 HydrophobicContact CD1-CB 4.23Å; F39-A122 HydrophobicContact CG-CB 4.4Å; P41-A122 VanDerWaalsContact CA-O 3.23Å; P41-A122 WeakPolarHBondContact CA-O 3.45Å; P41-A122 WeakPolarHBondContact CG-O 3.48Å; V114-A122 HydrophobicContact CG2-CB 4.27Å; V114-A122 CarbonylContact O-C 3.5Å; V114-A122 VanDerWaalsContact O-CA 3.31Å; V114-A122 WeakPolarHBondContact O-CA 3.47Å
123F97.9Very high97.9Very high63 Ų6336.8 Ų36.828%0.27620%0.201SC..  trans-63.3166.9158-72.8-74000110.9V114 D116 G125 I140 K143V114-F123 PolarHBondContact O-N 2.94Å; D116-F123 HydrophobicContact CB-CD2 4.1Å; D116-F123 HydrophobicContact CB-CE2 3.62Å; D116-F123 HydrophobicContact CB-CZ 4.07Å; F123-G125 PolarHBondContact O-N 3.19Å; F123-I140 HydrophobicContact CB-CG2 3.93Å; F123-K143 HydrophobicContact CD1-CG 4.25Å
124R98.3Very high97.9Very high10 Ų1036 Ų364%0.03818%0.184CC..EExtended strand (participates in β ladder)trans-77.567.3178-67.6-174.9-167.9-62-18.7111P41 C48 E51 N141 K143 V145 R147P41-R124 HydrophobicContact CG-CG 4.4Å; C48-R124 PolarHBondContact SG-NH1 2.9Å; C48-R124 VanDerWaalsContact SG-NH1 3.43Å; E51-R124 WeakPolarHBondContact OE2-CD 3.33Å; E51-R124 IonicContact OE2-CZ 2.75Å; E51-R124 IonicContact OE2-NE 3.76Å; E51-R124 IonicContact OE2-NH1 3.97Å; E51-R124 PolarHBondContact OE2-NH1 3.38Å; R124-N141 HydrophobicContact CB-CB 3.96Å; R124-N141 PolarHBondContact N-O 3.39Å; R124-N141 PolarHBondContact O-N 3.02Å; R124-K143 VanDerWaalsContact CZ-O 3.32Å; R124-K143 PolarHBondContact NE-O 3.37Å; R124-K143 PolarHBondContact NH2-O 3.11Å; R124-V145 WeakPolarHBondContact CD-O 3.29Å; R124-R147 VanDerWaalsContact C-NH1 3.26Å; R124-R147 PolarHBondContact O-NH1 2.84Å
125G98.5Very high97.9Very high0 Ų036 Ų360%018%0.184CC..EExtended strand (participates in β ladder)trans-83.2134.2176.700000112.8F38 F39 F123 T139 R147F38-G125 CarbonylContact C-O 3.49Å; F38-G125 VanDerWaalsContact CA-O 3.29Å; F38-G125 WeakPolarHBondContact CA-O 3.27Å; F39-G125 PolarHBondContact N-O 3.29Å; F123-G125 PolarHBondContact O-N 3.19Å; G125-T139 CarbonylContact C-O 3.42Å; G125-T139 VanDerWaalsContact CA-O 3.28Å; G125-T139 WeakPolarHBondContact CA-O 3.41Å; G125-R147 PolarHBondContact O-NH1 3.41Å
126L98.9Very high97.9Very high2 Ų238.4 Ų38.41%0.0119%0.193CC..EExtended strand (participates in β ladder)trans-129.5136.7173.5-179151.8000109.2V36 L37 F38 F55 I128 I138 T139 T152V36-L126 HydrophobicContact CG1-CD1 3.98Å; V36-L126 HydrophobicContact CG1-CD2 4.32Å; V36-L126 HydrophobicContact CG1-CG 4.05Å; L37-L126 WeakPolarHBondContact O-CA 3.44Å; F38-L126 HydrophobicContact CB-CB 4.03Å; F38-L126 HydrophobicContact CB-CD1 4Å; F38-L126 HydrophobicContact CB-CG 3.99Å; F55-L126 HydrophobicContact CE1-CD1 4.41Å; F55-L126 HydrophobicContact CE2-CD1 4.3Å; F55-L126 HydrophobicContact CZ-CD1 3.63Å; L126-I128 HydrophobicContact CD2-CG1 4.1Å; L126-I138 WeakPolarHBondContact O-CA 3.46Å; L126-T139 PolarHBondContact N-O 2.9Å; L126-T139 PolarHBondContact O-N 3.42Å; L126-T152 HydrophobicContact CD1-CG2 4.04Å; L126-T152 HydrophobicContact CD2-CG2 4.05Å
127F98.9Very high98Very high1 Ų138.7 Ų38.70%0.00419%0.193CC..EExtended strand (participates in β ladder)trans-131.7129.8-174.4-57.9-92.5000109.5L3 V36 L37 F39 Y112 V114 L135 Q137 I138L3-F127 HydrophobicContact CD1-CE1 4.31Å; V36-F127 WeakPolarHBondContact CA-O 3.32Å; L37-F127 PolarHBondContact N-O 2.67Å; L37-F127 PolarHBondContact O-N 2.78Å; F39-F127 HydrophobicContact CD2-CD2 4.06Å; F39-F127 AromaticContact CD2-CE2 3.7Å; F39-F127 HydrophobicContact CD2-CE2 3.7Å; F39-F127 AromaticContact CE2-CD2 3.82Å; F39-F127 HydrophobicContact CE2-CD2 3.82Å; F39-F127 AromaticContact CE2-CE2 3.59Å; F39-F127 HydrophobicContact CE2-CE2 3.59Å; Y112-F127 HydrophobicContact CD1-CB 4.45Å; Y112-F127 AromaticContact CD1-CD1 3.73Å; Y112-F127 HydrophobicContact CD1-CD1 3.73Å; Y112-F127 AromaticContact CD1-CD2 3.62Å; Y112-F127 HydrophobicContact CD1-CD2 3.62Å; Y112-F127 AromaticContact CD1-CE1 3.79Å; Y112-F127 HydrophobicContact CD1-CE1 3.79Å; Y112-F127 AromaticContact CD1-CE2 3.69Å; Y112-F127 HydrophobicContact CD1-CE2 3.69Å; Y112-F127 AromaticContact CD1-CG 3.66Å; Y112-F127 HydrophobicContact CD1-CG 3.66Å; Y112-F127 AromaticContact CD1-CZ 3.78Å; Y112-F127 HydrophobicContact CD1-CZ 3.78Å; Y112-F127 HydrophobicContact CE1-CB 4.27Å; Y112-F127 HydrophobicContact CE1-CD1 4.19Å; Y112-F127 HydrophobicContact CE1-CD2 4.21Å; Y112-F127 AromaticContact CE1-CG 3.96Å; Y112-F127 HydrophobicContact CE1-CG 3.96Å; Y112-F127 HydrophobicContact CG-CE2 4.24Å; Y112-F127 HydrophobicContact CG-CZ 4.33Å; Y112-F127 VanDerWaalsContact O-CZ 3.32Å; Y112-F127 WeakPolarHBondContact O-CZ 3.31Å; V114-F127 HydrophobicContact CG1-CE2 3.93Å; V114-F127 HydrophobicContact CG1-CZ 3.69Å; F127-L135 HydrophobicContact CB-CD1 3.82Å; F127-L135 HydrophobicContact CD1-CD1 3.82Å; F127-L135 HydrophobicContact CD1-CD2 4.28Å; F127-L135 HydrophobicContact CG-CD1 4.31Å; F127-Q137 WeakPolarHBondContact CA-O 3.5Å; F127-I138 HydrophobicContact CD1-CB 4.37Å; F127-I138 HydrophobicContact CD1-CG1 3.92Å; F127-I138 HydrophobicContact CD1-CG2 4.09Å; F127-I138 HydrophobicContact CE1-CB 4.32Å; F127-I138 HydrophobicContact CE1-CD1 4.4Å; F127-I138 HydrophobicContact CE1-CG1 4.04Å; F127-I138 HydrophobicContact CE1-CG2 3.6Å; F127-I138 HydrophobicContact CZ-CG2 4.25Å
128I98.9Very high98.1Very high0 Ų034.6 Ų34.60%018%0.175CC..EExtended strand (participates in β ladder)trans-101.9119.3170.2-55-179.6000108.1Y34 V36 L126 R136 Q137 T152 L155Y34-I128 HydrophobicContact CD1-CG2 4.1Å; V36-I128 HydrophobicContact CG2-CG1 4.37Å; L126-I128 HydrophobicContact CD2-CG1 4.1Å; I128-R136 PolarHBondContact O-N 3.33Å; I128-Q137 HydrophobicContact CB-CB 4.06Å; I128-Q137 HydrophobicContact CD1-CB 4.2Å; I128-Q137 HydrophobicContact CG1-CB 4.2Å; I128-Q137 PolarHBondContact N-O 3.35Å; I128-Q137 VanDerWaalsContact N-O 3.11Å; I128-Q137 PolarHBondContact O-N 3.09Å; I128-T152 HydrophobicContact CD1-CG2 4.4Å; I128-L155 HydrophobicContact CD1-CB 3.63Å; I128-L155 HydrophobicContact CD1-CD1 4.47Å
129I98.9Very high98.2Very high1 Ų127.6 Ų27.61%0.00515%0.145CC..EExtended strand (participates in β ladder)trans-114132.6-178.3-51.1168.6000107.9A9 L27 Y34 V35 Y112 I134 L135A9-I129 HydrophobicContact CB-CD1 3.73Å; A9-I129 HydrophobicContact CB-CG1 3.86Å; A9-I129 HydrophobicContact CB-CG2 3.87Å; L27-I129 HydrophobicContact CD1-CD1 3.83Å; L27-I129 HydrophobicContact CD1-CG2 4.46Å; L27-I129 HydrophobicContact CD2-CD1 4.25Å; Y34-I129 CarbonylContact C-O 3.56Å; Y34-I129 WeakPolarHBondContact CA-O 3.39Å; V35-I129 HydrophobicContact CB-CB 4.27Å; V35-I129 PolarHBondContact N-O 3.28Å; V35-I129 PolarHBondContact O-N 2.81Å; Y112-I129 HydrophobicContact CE1-CD1 4.46Å; I129-I134 WeakPolarHBondContact CA-O 3.31Å; I129-L135 HydrophobicContact CG1-CD1 4.3Å
130D98.8Very high98.4Very high7 Ų728.6 Ų28.64%0.03715%0.15CC..  trans-82.7172-17880.712.6000113.1Y34 N132 G133 I134 R136Y34-D130 HydrophobicContact CD1-CB 4.34Å; Y34-D130 HydrophobicContact CE1-CB 3.82Å; D130-N132 PolarHBondContact O-N 3.04Å; D130-N132 WeakPolarHBondContact OD1-CA 3.15Å; D130-N132 WeakPolarHBondContact OD1-CB 3.09Å; D130-N132 PolarHBondContact OD1-N 3.33Å; D130-G133 PolarHBondContact O-N 2.9Å; D130-G133 PolarHBondContact OD1-N 3Å; D130-I134 PolarHBondContact N-O 3.22Å; D130-I134 WeakPolarHBondContact OD1-CB 3.29Å; D130-I134 PolarHBondContact OD1-N 3.14Å; D130-I134 WeakPolarHBondContact OD2-CB 3.1Å; D130-R136 HydrophobicContact CB-CG 3.77Å; D130-R136 WeakPolarHBondContact OD2-CD 3.41Å; D130-R136 IonicContact OD2-CZ 2.64Å; D130-R136 IonicContact OD2-NE 3.61Å; D130-R136 IonicContact OD2-NH1 2.88Å; D130-R136 PolarHBondContact OD2-NH1 2.64Å
131P98.6Very high98.4Very high21 Ų2129.3 Ų29.314%0.13615%0.148CC..THydrogen-bonded Turntrans-55.8-21.4-179.1-30.739.4000115.8G32 K33 Y34G32-P131 PolarHBondContact N-O 2.8Å; K33-P131 VanDerWaalsContact O-CA 3.32Å; K33-P131 WeakPolarHBondContact O-CA 3.32Å; Y34-P131 HydrophobicContact CD2-CG 3.69Å; Y34-P131 HydrophobicContact CE2-CG 3.65Å; Y34-P131 HydrophobicContact CG-CG 4.49Å
132N98.1Very high98.4Very high111 Ų11132 Ų3259%0.59416%0.163SC*.THydrogen-bonded Turntrans-92.1-0.4179-59.3-58.2000112.4D130 I134D130-N132 PolarHBondContact O-N 3.04Å; D130-N132 WeakPolarHBondContact OD1-CA 3.15Å; D130-N132 WeakPolarHBondContact OD1-CB 3.09Å; D130-N132 PolarHBondContact OD1-N 3.33Å; N132-I134 HydrophobicContact CB-CG1 4.21Å
133G98.3Very high98.2Very high3 Ų334.4 Ų34.43%0.03117%0.173CC..SBendtrans81.419.2-175.300000113.4A9 D130A9-G133 PolarHBondContact N-O 3.06Å; D130-G133 PolarHBondContact O-N 2.9Å; D130-G133 PolarHBondContact OD1-N 3Å
134I98.5Very high98.1Very high38 Ų3835.8 Ų35.820%0.19519%0.188CC..EExtended strand (participates in β ladder)trans-91.6129.9178.3-53.5-58.4000109.6P8 I129 D130 N132 R136P8-I134 HydrophobicContact CG-CD1 4.17Å; I129-I134 WeakPolarHBondContact CA-O 3.31Å; D130-I134 PolarHBondContact N-O 3.22Å; D130-I134 WeakPolarHBondContact OD1-CB 3.29Å; D130-I134 PolarHBondContact OD1-N 3.14Å; D130-I134 WeakPolarHBondContact OD2-CB 3.1Å; N132-I134 HydrophobicContact CB-CG1 4.21Å; I134-R136 PolarHBondContact O-N 3.28Å
135L98.7Very high98Very high1 Ų139.4 Ų39.41%0.00521%0.212CC..EExtended strand (participates in β ladder)trans-69.2125.3175-178.860.1000110.1L3 P5 N6 R7 A9 F127 I129 Q137 I138L3-L135 HydrophobicContact CB-CD2 4.33Å; L3-L135 HydrophobicContact CD2-CD2 4.06Å; P5-L135 CarbonylContact C-O 3.47Å; P5-L135 WeakPolarHBondContact CA-O 3.1Å; N6-L135 PolarHBondContact N-O 3.01Å; R7-L135 WeakPolarHBondContact O-CB 3.32Å; R7-L135 PolarHBondContact O-N 3.29Å; A9-L135 HydrophobicContact CB-CB 4.17Å; F127-L135 HydrophobicContact CB-CD1 3.82Å; F127-L135 HydrophobicContact CD1-CD1 3.82Å; F127-L135 HydrophobicContact CD1-CD2 4.28Å; F127-L135 HydrophobicContact CG-CD1 4.31Å; I129-L135 HydrophobicContact CG1-CD1 4.3Å; L135-Q137 WeakPolarHBondContact CD1-O 3.38Å; L135-I138 HydrophobicContact CD1-CG1 4.3Å; L135-I138 HydrophobicContact CD2-CD1 3.69Å; L135-I138 HydrophobicContact CD2-CG1 3.8Å; L135-I138 HydrophobicContact CG-CG1 4.19Å
136R98.7Very high97.9Very high75 Ų7541 Ų4128%0.28323%0.228SC..EExtended strand (participates in β ladder)trans-108.2-30.4-177.3-53.4-51.9-70.1-137.72.5113.3I128 D130 I134 F159I128-R136 PolarHBondContact O-N 3.33Å; D130-R136 HydrophobicContact CB-CG 3.77Å; D130-R136 WeakPolarHBondContact OD2-CD 3.41Å; D130-R136 IonicContact OD2-CZ 2.64Å; D130-R136 IonicContact OD2-NE 3.61Å; D130-R136 IonicContact OD2-NH1 2.88Å; D130-R136 PolarHBondContact OD2-NH1 2.64Å; I134-R136 PolarHBondContact O-N 3.28Å; R136-F159 HydrophobicContact CB-CD1 4.01Å; R136-F159 HydrophobicContact CB-CD2 4.08Å; R136-F159 HydrophobicContact CB-CE1 3.8Å; R136-F159 HydrophobicContact CB-CE2 3.9Å; R136-F159 HydrophobicContact CB-CG 4.15Å; R136-F159 HydrophobicContact CB-CZ 3.75Å; R136-F159 HydrophobicContact CG-CD1 4.45Å; R136-F159 VanDerWaalsContact O-CZ 3.28Å; R136-F159 WeakPolarHBondContact O-CZ 3.36Å
137Q98.7Very high97.8Very high27 Ų2742.4 Ų42.413%0.12623%0.233CC..EExtended strand (participates in β ladder)trans-153146.5-173-166.6-83.7-30.200111.2F127 I128 L135 T139 L155 F159F127-Q137 WeakPolarHBondContact CA-O 3.5Å; I128-Q137 HydrophobicContact CB-CB 4.06Å; I128-Q137 HydrophobicContact CD1-CB 4.2Å; I128-Q137 HydrophobicContact CG1-CB 4.2Å; I128-Q137 PolarHBondContact N-O 3.35Å; I128-Q137 VanDerWaalsContact N-O 3.11Å; I128-Q137 PolarHBondContact O-N 3.09Å; L135-Q137 WeakPolarHBondContact CD1-O 3.38Å; Q137-T139 PolarHBondContact NE2-OG1 3.45Å; Q137-L155 HydrophobicContact CG-CD1 3.96Å; Q137-L155 HydrophobicContact CG-CD2 4.46Å; Q137-F159 HydrophobicContact CB-CE2 3.71Å; Q137-F159 HydrophobicContact CB-CZ 4.05Å; Q137-F159 HydrophobicContact CG-CE2 4.3Å
138I98.6Very high97.8Very high49 Ų4945 Ų4525%0.25125%0.252SS..EExtended strand (participates in β ladder)trans-134.7125.7179.6-52.2175.1000108L3 L126 F127 L135 I140L3-I138 HydrophobicContact CB-CD1 3.9Å; L126-I138 WeakPolarHBondContact O-CA 3.46Å; F127-I138 HydrophobicContact CD1-CB 4.37Å; F127-I138 HydrophobicContact CD1-CG1 3.92Å; F127-I138 HydrophobicContact CD1-CG2 4.09Å; F127-I138 HydrophobicContact CE1-CB 4.32Å; F127-I138 HydrophobicContact CE1-CD1 4.4Å; F127-I138 HydrophobicContact CE1-CG1 4.04Å; F127-I138 HydrophobicContact CE1-CG2 3.6Å; F127-I138 HydrophobicContact CZ-CG2 4.25Å; L135-I138 HydrophobicContact CD1-CG1 4.3Å; L135-I138 HydrophobicContact CD2-CD1 3.69Å; L135-I138 HydrophobicContact CD2-CG1 3.8Å; L135-I138 HydrophobicContact CG-CG1 4.19Å; I138-I140 HydrophobicContact CG2-CD1 4.11Å; I138-I140 HydrophobicContact CG2-CG1 3.94Å
139T98.6Very high97.8Very high43 Ų4345.6 Ų45.626%0.26426%0.255SS..EExtended strand (participates in β ladder)trans-120.7130.5165-63.20000107.9G125 L126 Q137 N141G125-T139 CarbonylContact C-O 3.42Å; G125-T139 VanDerWaalsContact CA-O 3.28Å; G125-T139 WeakPolarHBondContact CA-O 3.41Å; L126-T139 PolarHBondContact N-O 2.9Å; L126-T139 PolarHBondContact O-N 3.42Å; Q137-T139 PolarHBondContact NE2-OG1 3.45Å; T139-N141 WeakPolarHBondContact CG2-OD1 3.38Å
140I98.2Very high97.8Very high87 Ų8750.9 Ų50.945%0.44628%0.283SS..EExtended strand (participates in β ladder)trans-129.1111.9171.9-57.2174.3000107.5V114 F123 I138V114-I140 HydrophobicContact CG1-CD1 3.9Å; V114-I140 HydrophobicContact CG1-CG1 4.12Å; F123-I140 HydrophobicContact CB-CG2 3.93Å; I138-I140 HydrophobicContact CG2-CD1 4.11Å; I138-I140 HydrophobicContact CG2-CG1 3.94Å
141N98.1Very high97.8Very high38 Ų3854.2 Ų54.220%0.20330%0.299CS..EExtended strand (participates in β ladder)trans-95.8148.9171.7-71.921.6000109.8R124 T139 V145 G146R124-N141 HydrophobicContact CB-CB 3.96Å; R124-N141 PolarHBondContact N-O 3.39Å; R124-N141 PolarHBondContact O-N 3.02Å; T139-N141 WeakPolarHBondContact CG2-OD1 3.38Å; N141-V145 WeakPolarHBondContact CB-O 3.38Å; N141-V145 PolarHBondContact ND2-O 2.91Å; N141-V145 VanDerWaalsContact ND2-O 3.09Å; N141-G146 PolarHBondContact ND2-O 3.43Å
142D96.3Very high97.8Very high95 Ų9553.5 Ų53.551%0.50829%0.294SS..  trans-63.9158.6161.6-171.118.9000110.5P144 V145D142-P144 VanDerWaalsContact CG-CD 3.46Å; D142-P144 WeakPolarHBondContact OD2-CD 3.33Å; D142-V145 PolarHBondContact O-N 3.18Å
143K94.1Very high97.8Very high50 Ų5048.9 Ų48.922%0.21727%0.269CS..THydrogen-bonded Turntrans-55.3-35.2-173.1-61.5174.2-1711560115.5P41 D116 D119 F123 R124 V145P41-K143 HydrophobicContact CG-CB 4.41Å; P41-K143 HydrophobicContact CG-CG 3.96Å; D116-K143 IonicContact OD2-NZ 3.88Å; D116-K143 PolarHBondContact OD2-NZ 2.72Å; D119-K143 IonicContact OD1-NZ 3.52Å; D119-K143 PolarHBondContact OD1-NZ 2.97Å; D119-K143 WeakPolarHBondContact OD2-CE 3.45Å; D119-K143 IonicContact OD2-NZ 3.76Å; D119-K143 PolarHBondContact OD2-NZ 3.21Å; F123-K143 HydrophobicContact CD1-CG 4.25Å; R124-K143 VanDerWaalsContact CZ-O 3.32Å; R124-K143 PolarHBondContact NE-O 3.37Å; R124-K143 PolarHBondContact NH2-O 3.11Å; K143-V145 VanDerWaalsContact C-N 3.32Å; K143-V145 PolarHBondContact O-N 2.81Å
144P95.1Very high97.8Very high92 Ų9251.1 Ų51.160%0.59728%0.277SS*.THydrogen-bonded Turntrans-78.4-9.8-176.129.4-32.7000114.4D142D142-P144 VanDerWaalsContact CG-CD 3.46Å; D142-P144 WeakPolarHBondContact OD2-CD 3.33Å
145V96.8Very high97.8Very high87 Ų8750.6 Ų50.653%0.52727%0.274SS..SBendtrans-117.8113.2-173.4-175.40000111.7R124 N141 D142 K143R124-V145 WeakPolarHBondContact CD-O 3.29Å; N141-V145 WeakPolarHBondContact CB-O 3.38Å; N141-V145 PolarHBondContact ND2-O 2.91Å; N141-V145 VanDerWaalsContact ND2-O 3.09Å; D142-V145 PolarHBondContact O-N 3.18Å; K143-V145 VanDerWaalsContact C-N 3.32Å; K143-V145 PolarHBondContact O-N 2.81Å
146G95.5Very high97.8Very high34 Ų3450.5 Ų50.535%0.35127%0.274SS..  trans-66.6159174.700000113.8E51 N141E51-G146 WeakPolarHBondContact OE1-CA 3.43Å; N141-G146 PolarHBondContact ND2-O 3.43Å
147R98.2Very high97.8Very high31 Ų3147.9 Ų47.912%0.11727%0.265CS..  trans-89.7168.1176.8-69160.2-71.4-159-6.3111.8F39 E51 R124 G125F39-R147 VanDerWaalsContact O-CZ 3.24Å; F39-R147 PolarHBondContact O-NH1 3.07Å; F39-R147 PolarHBondContact O-NH2 3.37Å; E51-R147 VanDerWaalsContact CD-NH2 3.31Å; E51-R147 WeakPolarHBondContact OE1-CB 3.28Å; E51-R147 IonicContact OE1-CZ 3.68Å; E51-R147 PolarHBondContact OE1-N 2.77Å; E51-R147 IonicContact OE1-NE 3.7Å; E51-R147 PolarHBondContact OE1-NE 3.46Å; E51-R147 IonicContact OE1-NH2 2.71Å; E51-R147 PolarHBondContact OE1-NH2 3.27Å; E51-R147 IonicContact OE2-CZ 3.17Å; E51-R147 IonicContact OE2-NE 2.76Å; E51-R147 IonicContact OE2-NH2 3.45Å; E51-R147 PolarHBondContact OE2-NH2 2.97Å; R124-R147 VanDerWaalsContact C-NH1 3.26Å; R124-R147 PolarHBondContact O-NH1 2.84Å; G125-R147 PolarHBondContact O-NH1 3.41Å
148S98.3Very high97.8Very high56 Ų5647 Ų4739%0.39226%0.263SS..  trans-104.3124.8176.7173.10000111.4D150 E151 T152S148-D150 PolarHBondContact OG-N 2.99Å; S148-E151 PolarHBondContact OG-N 3.42Å; S148-E151 VanDerWaalsContact OG-N 3.14Å; S148-T152 PolarHBondContact O-N 3.1Å; S148-T152 PolarHBondContact O-OG1 2.91Å
149V98.4Very high97.8Very high11 Ų1146.9 Ų46.97%0.06726%0.261CS..Hα-helixtrans-66.1-41.9171.7-178.30000110.3A54 F55 Q58 F62 E151 T152 L153A54-V149 HydrophobicContact CB-CG2 3.81Å; F55-V149 HydrophobicContact CD1-CG1 4.22Å; F55-V149 HydrophobicContact CD1-CG2 4.12Å; F55-V149 HydrophobicContact CD2-CG2 4.14Å; F55-V149 HydrophobicContact CE1-CB 4.44Å; F55-V149 HydrophobicContact CE1-CG1 4.22Å; F55-V149 HydrophobicContact CE1-CG2 4.1Å; F55-V149 HydrophobicContact CE2-CG2 4.1Å; F55-V149 HydrophobicContact CG-CG2 4.13Å; F55-V149 HydrophobicContact CZ-CG2 4.08Å; Q58-V149 HydrophobicContact CB-CG1 4.22Å; F62-V149 HydrophobicContact CE2-CG1 3.86Å; F62-V149 HydrophobicContact CZ-CG1 3.88Å; V149-E151 PolarHBondContact O-N 3.41Å; V149-T152 WeakPolarHBondContact O-CB 3.46Å; V149-T152 PolarHBondContact O-N 3.08Å; V149-T152 VanDerWaalsContact O-N 3.11Å; V149-L153 HydrophobicContact CG1-CD1 4.26Å; V149-L153 PolarHBondContact O-N 3.37Å
150D98.3Very high97.8Very high113 Ų11347 Ų4760%0.60426%0.258SS*.Hα-helixtrans-60.6-42.2179.1-63.7-53.5000112.5S148 T152 L153 R154S148-D150 PolarHBondContact OG-N 2.99Å; D150-T152 VanDerWaalsContact C-N 3.3Å; D150-T152 PolarHBondContact O-N 2.95Å; D150-L153 PolarHBondContact O-N 2.89Å; D150-R154 WeakPolarHBondContact O-CB 3.38Å; D150-R154 PolarHBondContact O-N 2.64Å
151E98.7Very high97.8Very high76 Ų7644.4 Ų44.436%0.35524%0.244SC..Hα-helixtrans-67.4-35.9176.9-179.756.3-165.700111.5S148 V149 R154 L155S148-E151 PolarHBondContact OG-N 3.42Å; S148-E151 VanDerWaalsContact OG-N 3.14Å; V149-E151 PolarHBondContact O-N 3.41Å; E151-R154 VanDerWaalsContact CD-NE 3.34Å; E151-R154 PolarHBondContact O-N 2.94Å; E151-R154 IonicContact OE1-CZ 3.04Å; E151-R154 IonicContact OE1-NE 3.47Å; E151-R154 PolarHBondContact OE1-NE 3.37Å; E151-R154 IonicContact OE1-NH2 2.68Å; E151-R154 PolarHBondContact OE1-NH2 3.04Å; E151-R154 WeakPolarHBondContact OE2-CD 3.5Å; E151-R154 IonicContact OE2-CZ 3.37Å; E151-R154 IonicContact OE2-NE 3.21Å; E151-R154 PolarHBondContact OE2-NE 2.86Å; E151-R154 IonicContact OE2-NH2 3.77Å; E151-L155 HydrophobicContact CG-CD1 4.16Å; E151-L155 WeakPolarHBondContact O-CB 3.43Å; E151-L155 WeakPolarHBondContact O-CG 3.49Å; E151-L155 PolarHBondContact O-N 2.8Å
152T98.8Very high97.8Very high7 Ų744.8 Ų44.84%0.04325%0.247CC..Hα-helixtrans-64.5-44.1175-52.20000110.9V36 F55 F62 L126 I128 S148 V149 D150 L155 L156V36-T152 HydrophobicContact CG1-CG2 4Å; V36-T152 HydrophobicContact CG2-CG2 3.91Å; F55-T152 HydrophobicContact CE1-CG2 4.15Å; F55-T152 HydrophobicContact CZ-CG2 4.48Å; F62-T152 HydrophobicContact CE1-CG2 4.03Å; F62-T152 HydrophobicContact CZ-CG2 4.44Å; L126-T152 HydrophobicContact CD1-CG2 4.04Å; L126-T152 HydrophobicContact CD2-CG2 4.05Å; I128-T152 HydrophobicContact CD1-CG2 4.4Å; S148-T152 PolarHBondContact O-N 3.1Å; S148-T152 PolarHBondContact O-OG1 2.91Å; V149-T152 WeakPolarHBondContact O-CB 3.46Å; V149-T152 PolarHBondContact O-N 3.08Å; V149-T152 VanDerWaalsContact O-N 3.11Å; D150-T152 VanDerWaalsContact C-N 3.3Å; D150-T152 PolarHBondContact O-N 2.95Å; T152-L155 PolarHBondContact O-N 2.88Å; T152-L156 WeakPolarHBondContact O-CB 3.39Å; T152-L156 PolarHBondContact O-N 2.73Å
153L98.7Very high97.7Very high14 Ų1445.7 Ų45.77%0.07325%0.248CC..Hα-helixtrans-62.4-41.8174.1-74.9170.3000111.9E61 F62 V149 D150 L155 L156 D157E61-L153 HydrophobicContact CB-CD1 4.02Å; E61-L153 HydrophobicContact CB-CD2 3.8Å; E61-L153 HydrophobicContact CG-CD1 4.43Å; F62-L153 HydrophobicContact CD1-CD2 3.95Å; F62-L153 HydrophobicContact CD2-CD2 4.1Å; F62-L153 HydrophobicContact CE1-CD2 3.7Å; F62-L153 HydrophobicContact CE1-CG 4.11Å; F62-L153 HydrophobicContact CE2-CD2 3.87Å; F62-L153 HydrophobicContact CE2-CG 4.14Å; F62-L153 HydrophobicContact CG-CD2 4.14Å; F62-L153 HydrophobicContact CZ-CD2 3.65Å; F62-L153 HydrophobicContact CZ-CG 3.73Å; V149-L153 HydrophobicContact CG1-CD1 4.26Å; V149-L153 PolarHBondContact O-N 3.37Å; D150-L153 PolarHBondContact O-N 2.89Å; L153-L155 PolarHBondContact O-N 2.99Å; L153-L156 PolarHBondContact O-N 3.25Å; L153-D157 WeakPolarHBondContact O-CB 3.11Å; L153-D157 PolarHBondContact O-N 3.25Å
154R98.8Very high97.8Very high50 Ų5051.3 Ų51.319%0.18927%0.273CS..Hα-helixtrans-60.6-45.2177.3-168.8-163.470.570.73.4111.7D150 E151 A158 W173 K174D150-R154 WeakPolarHBondContact O-CB 3.38Å; D150-R154 PolarHBondContact O-N 2.64Å; E151-R154 VanDerWaalsContact CD-NE 3.34Å; E151-R154 PolarHBondContact O-N 2.94Å; E151-R154 IonicContact OE1-CZ 3.04Å; E151-R154 IonicContact OE1-NE 3.47Å; E151-R154 PolarHBondContact OE1-NE 3.37Å; E151-R154 IonicContact OE1-NH2 2.68Å; E151-R154 PolarHBondContact OE1-NH2 3.04Å; E151-R154 WeakPolarHBondContact OE2-CD 3.5Å; E151-R154 IonicContact OE2-CZ 3.37Å; E151-R154 IonicContact OE2-NE 3.21Å; E151-R154 PolarHBondContact OE2-NE 2.86Å; E151-R154 IonicContact OE2-NH2 3.77Å; R154-A158 WeakPolarHBondContact O-CB 3.21Å; R154-A158 PolarHBondContact O-N 3.16Å; R154-W173 VanDerWaalsContact CD-O 3.27Å; R154-W173 WeakPolarHBondContact CD-O 3.49Å; R154-W173 WeakPolarHBondContact CG-O 3.31Å; R154-W173 PolarHBondContact NH1-O 3.17Å; R154-K174 HydrophobicContact CG-CG 4.39Å
155L98.8Very high97.8Very high26 Ų2651.6 Ų51.614%0.13627%0.266CS..Hα-helixtrans-66-42.1177.5-72.9165.6000111.6I128 Q137 E151 T152 L153 A158 F159I128-L155 HydrophobicContact CD1-CB 3.63Å; I128-L155 HydrophobicContact CD1-CD1 4.47Å; Q137-L155 HydrophobicContact CG-CD1 3.96Å; Q137-L155 HydrophobicContact CG-CD2 4.46Å; E151-L155 HydrophobicContact CG-CD1 4.16Å; E151-L155 WeakPolarHBondContact O-CB 3.43Å; E151-L155 WeakPolarHBondContact O-CG 3.49Å; E151-L155 PolarHBondContact O-N 2.8Å; T152-L155 PolarHBondContact O-N 2.88Å; L153-L155 PolarHBondContact O-N 2.99Å; L155-A158 WeakPolarHBondContact O-CB 3.48Å; L155-A158 PolarHBondContact O-N 2.91Å; L155-F159 WeakPolarHBondContact O-CD2 3.32Å; L155-F159 PolarHBondContact O-N 2.87Å
156L98.7Very high97.7Very high0 Ų050.3 Ų50.30%027%0.27CS..Hα-helixtrans-58.2-50.9174.4177.363.2000111.4Y34 F62 R65 C67 T152 L153 A158 F159 Q160Y34-L156 HydrophobicContact CD1-CD1 3.62Å; Y34-L156 HydrophobicContact CD2-CD1 4.33Å; Y34-L156 HydrophobicContact CE1-CD1 4.31Å; Y34-L156 HydrophobicContact CG-CD1 3.64Å; F62-L156 HydrophobicContact CD1-CD2 3.98Å; R65-L156 HydrophobicContact CB-CD2 3.94Å; C67-L156 HydrophobicContact CB-CD1 4.16Å; C67-L156 HydrophobicContact CB-CD2 3.6Å; T152-L156 WeakPolarHBondContact O-CB 3.39Å; T152-L156 PolarHBondContact O-N 2.73Å; L153-L156 PolarHBondContact O-N 3.25Å; L156-A158 PolarHBondContact O-N 2.77Å; L156-F159 PolarHBondContact O-N 2.91Å; L156-Q160 HydrophobicContact CD1-CG 4.49Å; L156-Q160 WeakPolarHBondContact O-CG 3.41Å; L156-Q160 PolarHBondContact O-N 3.22Å; L156-Q160 VanDerWaalsContact O-N 3.11Å
157D98.6Very high97.7Very high19 Ų1950.3 Ų50.310%0.10226%0.261CS..Hα-helixtrans-58.3-38.4176.8-79-29.4000111.3R65 L153 F161 W173 R175R65-D157 VanDerWaalsContact CD-OD1 3.3Å; R65-D157 WeakPolarHBondContact CD-OD1 3.23Å; R65-D157 IonicContact CZ-OD1 2.8Å; R65-D157 IonicContact CZ-OD2 2.7Å; R65-D157 IonicContact NE-OD1 3.44Å; R65-D157 PolarHBondContact NE-OD1 3.32Å; R65-D157 IonicContact NE-OD2 3.84Å; R65-D157 PolarHBondContact NE-OD2 3.03Å; R65-D157 IonicContact NH2-OD1 3.28Å; R65-D157 IonicContact NH2-OD2 3.71Å; L153-D157 WeakPolarHBondContact O-CB 3.11Å; L153-D157 PolarHBondContact O-N 3.25Å; D157-F161 VanDerWaalsContact O-CB 3.31Å; D157-F161 WeakPolarHBondContact O-CB 3.01Å; D157-F161 PolarHBondContact O-N 2.85Å; D157-W173 HydrophobicContact CB-CH2 4.28Å; D157-W173 HydrophobicContact CB-CZ3 3.9Å; D157-R175 HydrophobicContact CB-CB 4.22Å; D157-R175 IonicContact OD1-NH1 3.63Å
158A98.7Very high97.6Very high10 Ų1051.8 Ų51.88%0.08327%0.274CS..Hα-helixtrans-67.4-46.7179.700000112.2R154 L155 L156 Q160 F161 V162 C169 W173R154-A158 WeakPolarHBondContact O-CB 3.21Å; R154-A158 PolarHBondContact O-N 3.16Å; L155-A158 WeakPolarHBondContact O-CB 3.48Å; L155-A158 PolarHBondContact O-N 2.91Å; L156-A158 PolarHBondContact O-N 2.77Å; A158-Q160 VanDerWaalsContact C-N 3.33Å; A158-Q160 PolarHBondContact O-N 3.5Å; A158-F161 PolarHBondContact O-N 3Å; A158-V162 VanDerWaalsContact O-CG2 3.32Å; A158-V162 WeakPolarHBondContact O-CG2 3.22Å; A158-V162 PolarHBondContact O-N 2.77Å; A158-C169 HydrophobicContact CB-CB 4.35Å; A158-W173 HydrophobicContact CB-CE3 3.68Å; A158-W173 HydrophobicContact CB-CZ3 3.78Å; A158-W173 VanDerWaalsContact N-CZ3 3.33Å
159F98.5Very high97.5Very high45 Ų4550.9 Ų50.920%0.19727%0.267CS..Hα-helixtrans-63.1-41.1178.2-75.8-63.2000112.1Y34 R136 Q137 L155 L156 F161 V162 E163Y34-F159 HydrophobicContact CE1-CB 4.15Å; R136-F159 HydrophobicContact CB-CD1 4.01Å; R136-F159 HydrophobicContact CB-CD2 4.08Å; R136-F159 HydrophobicContact CB-CE1 3.8Å; R136-F159 HydrophobicContact CB-CE2 3.9Å; R136-F159 HydrophobicContact CB-CG 4.15Å; R136-F159 HydrophobicContact CB-CZ 3.75Å; R136-F159 HydrophobicContact CG-CD1 4.45Å; R136-F159 VanDerWaalsContact O-CZ 3.28Å; R136-F159 WeakPolarHBondContact O-CZ 3.36Å; Q137-F159 HydrophobicContact CB-CE2 3.71Å; Q137-F159 HydrophobicContact CB-CZ 4.05Å; Q137-F159 HydrophobicContact CG-CE2 4.3Å; L155-F159 WeakPolarHBondContact O-CD2 3.32Å; L155-F159 PolarHBondContact O-N 2.87Å; L156-F159 PolarHBondContact O-N 2.91Å; F159-F161 VanDerWaalsContact C-N 3.34Å; F159-F161 PolarHBondContact O-N 3.15Å; F159-V162 PolarHBondContact O-N 3.34Å; F159-E163 WeakPolarHBondContact O-CB 3.43Å; F159-E163 PolarHBondContact O-N 3.47Å
160Q98.3Very high97.5Very high46 Ų4652.9 Ų52.922%0.21528%0.28CS..Hα-helixtrans-65.4-37.2175.7-70.2-174.5-4.600112.5Y34 R65 L156 A158 K164Y34-Q160 HydrophobicContact CD2-CG 4.11Å; Y34-Q160 VanDerWaalsContact CD2-NE2 3.31Å; Y34-Q160 HydrophobicContact CE2-CG 3.55Å; R65-Q160 PolarHBondContact O-NE2 3.49Å; L156-Q160 HydrophobicContact CD1-CG 4.49Å; L156-Q160 WeakPolarHBondContact O-CG 3.41Å; L156-Q160 PolarHBondContact O-N 3.22Å; L156-Q160 VanDerWaalsContact O-N 3.11Å; A158-Q160 VanDerWaalsContact C-N 3.33Å; A158-Q160 PolarHBondContact O-N 3.5Å; Q160-K164 VanDerWaalsContact O-CB 3.23Å; Q160-K164 WeakPolarHBondContact O-CB 3.12Å; Q160-K164 PolarHBondContact O-N 3.09Å
161F98.2Very high97.4Very high33 Ų3353.4 Ų53.415%0.14529%0.287CS..Hα-helixtrans-62.8-47.8174.9177.8-89000111.6D157 A158 F159 E163 K164 H165 E167 C169 W173D157-F161 VanDerWaalsContact O-CB 3.31Å; D157-F161 WeakPolarHBondContact O-CB 3.01Å; D157-F161 PolarHBondContact O-N 2.85Å; A158-F161 PolarHBondContact O-N 3Å; F159-F161 VanDerWaalsContact C-N 3.34Å; F159-F161 PolarHBondContact O-N 3.15Å; F161-E163 VanDerWaalsContact C-N 3.34Å; F161-E163 PolarHBondContact O-N 3.31Å; F161-K164 PolarHBondContact O-N 3.32Å; F161-H165 AromaticContact CD2-CD2 3.32Å; F161-H165 WeakPolarHBondContact CD2-CD2 3.38Å; F161-H165 AromaticContact CD2-NE2 3.93Å; F161-H165 HydrophobicContact CE1-CB 4.39Å; F161-H165 HydrophobicContact CE2-CB 4.4Å; F161-H165 AromaticContact CE2-CD2 3.45Å; F161-H165 VanDerWaalsContact CE2-CD2 3.45Å; F161-H165 WeakPolarHBondContact CE2-CD2 3.45Å; F161-H165 AromaticContact CE2-CG 3.94Å; F161-H165 AromaticContact CG-CD2 3.92Å; F161-H165 HydrophobicContact CZ-CB 4.22Å; F161-H165 WeakPolarHBondContact O-CB 3.32Å; F161-H165 PolarHBondContact O-CD2 2.82Å; F161-H165 PolarHBondContact O-N 3.1Å; F161-E167 HydrophobicContact CE1-CB 3.75Å; F161-E167 HydrophobicContact CZ-CB 4.26Å; F161-C169 VanDerWaalsContact CD1-SG 3.59Å; F161-W173 HydrophobicContact CB-CH2 3.61Å; F161-W173 HydrophobicContact CB-CZ2 3.68Å; F161-W173 AromaticContact CD1-CZ2 3.99Å; F161-W173 HydrophobicContact CD1-CZ2 3.99Å; F161-W173 HydrophobicContact CD2-CH2 4.25Å; F161-W173 AromaticContact CD2-CZ2 3.6Å; F161-W173 HydrophobicContact CD2-CZ2 3.6Å; F161-W173 HydrophobicContact CE2-CZ2 4.22Å; F161-W173 AromaticContact CG-CH2 3.95Å; F161-W173 HydrophobicContact CG-CH2 3.95Å; F161-W173 AromaticContact CG-CZ2 3.46Å; F161-W173 HydrophobicContact CG-CZ2 3.46Å; F161-W173 VanDerWaalsContact CG-CZ2 3.46Å
162V97.2Very high97.2Very high46 Ų4655.7 Ų55.728%0.27930%0.302SS..Hα-helixtrans-59.4-45.8178.6175.10000111A158 F159 G166 E167A158-V162 VanDerWaalsContact O-CG2 3.32Å; A158-V162 WeakPolarHBondContact O-CG2 3.22Å; A158-V162 PolarHBondContact O-N 2.77Å; F159-V162 PolarHBondContact O-N 3.34Å; V162-G166 WeakPolarHBondContact O-CA 3.37Å; V162-G166 PolarHBondContact O-N 3.39Å; V162-E167 WeakPolarHBondContact CA-O 3.41Å; V162-E167 WeakPolarHBondContact CG2-O 3.47Å
163E95.3Very high97.2Very high113 Ų11355.5 Ų55.553%0.52830%0.3SS..Hα-helixtrans-62.3-43.4178.8-176.8175.1-163.100112.1Y34 F159 F161Y34-E163 PolarHBondContact OH-OE2 3.06Å; F159-E163 WeakPolarHBondContact O-CB 3.43Å; F159-E163 PolarHBondContact O-N 3.47Å; F161-E163 VanDerWaalsContact C-N 3.34Å; F161-E163 PolarHBondContact O-N 3.31Å
164K95.7Very high97.1Very high168 Ų16861 Ų6173%0.7332%0.324SS*.Hα-helixtrans-74.4-36.7-177.1-177175.2178.3179.70113.6Q160 F161Q160-K164 VanDerWaalsContact O-CB 3.23Å; Q160-K164 WeakPolarHBondContact O-CB 3.12Å; Q160-K164 PolarHBondContact O-N 3.09Å; F161-K164 PolarHBondContact O-N 3.32Å
165H95.6Very high97Very high98 Ų9866.4 Ų66.445%0.45434%0.344SS..Hα-helixtrans-109.6-16.6-168.4-65.1-75.3000114.2F161 E167F161-H165 AromaticContact CD2-CD2 3.32Å; F161-H165 WeakPolarHBondContact CD2-CD2 3.38Å; F161-H165 AromaticContact CD2-NE2 3.93Å; F161-H165 HydrophobicContact CE1-CB 4.39Å; F161-H165 HydrophobicContact CE2-CB 4.4Å; F161-H165 AromaticContact CE2-CD2 3.45Å; F161-H165 VanDerWaalsContact CE2-CD2 3.45Å; F161-H165 WeakPolarHBondContact CE2-CD2 3.45Å; F161-H165 AromaticContact CE2-CG 3.94Å; F161-H165 AromaticContact CG-CD2 3.92Å; F161-H165 HydrophobicContact CZ-CB 4.22Å; F161-H165 WeakPolarHBondContact O-CB 3.32Å; F161-H165 PolarHBondContact O-CD2 2.82Å; F161-H165 PolarHBondContact O-N 3.1Å; H165-E167 HydrophobicContact CB-CB 4.43Å; H165-E167 HydrophobicContact CB-CG 4.42Å; H165-E167 PolarHBondContact O-N 3.25Å
166G94.1Very high96.8Very high60 Ų6068.9 Ų68.962%0.61938%0.376SS*.SBendtrans66.613.8-174.200000113.8V162V162-G166 WeakPolarHBondContact O-CA 3.37Å; V162-G166 PolarHBondContact O-N 3.39Å
167E95.2Very high96.7Very high35 Ų3573.5 Ų73.516%0.16440%0.397CS..EExtended strand (participates in β ladder)trans-99.9156.4175.1-68-177.4-174.100110F161 V162 H165 G179 I180 K181F161-E167 HydrophobicContact CE1-CB 3.75Å; F161-E167 HydrophobicContact CZ-CB 4.26Å; V162-E167 WeakPolarHBondContact CA-O 3.41Å; V162-E167 WeakPolarHBondContact CG2-O 3.47Å; H165-E167 HydrophobicContact CB-CB 4.43Å; H165-E167 HydrophobicContact CB-CG 4.42Å; H165-E167 PolarHBondContact O-N 3.25Å; E167-G179 VanDerWaalsContact OE2-CA 3.22Å; E167-G179 WeakPolarHBondContact OE2-CA 3.5Å; E167-G179 PolarHBondContact OE2-N 3.07Å; E167-I180 WeakPolarHBondContact CA-O 3.05Å; E167-K181 HydrophobicContact CG-CG 3.74Å; E167-K181 WeakPolarHBondContact OE1-CE 3.45Å; E167-K181 WeakPolarHBondContact OE1-CG 3.5Å
168V96.5Very high96.5Very high62 Ų6280.9 Ų80.938%0.37643%0.431SS..EExtended strand (participates in β ladder)trans-99.9148.3175.5-62.10000111.9G179 I180 V182V168-G179 CarbonylContact O-C 3.6Å; V168-G179 WeakPolarHBondContact O-CA 3.32Å; V168-I180 HydrophobicContact CG2-CB 3.85Å; V168-I180 HydrophobicContact CG2-CG2 4.45Å; V168-I180 PolarHBondContact N-O 3.39Å; V168-I180 PolarHBondContact O-N 2.9Å; V168-V182 HydrophobicContact CB-CG2 4.27Å; V168-V182 HydrophobicContact CG1-CG2 3.53Å; V168-V182 HydrophobicContact CG2-CG2 3.8Å
169C97.3Very high96.3Very high36 Ų3681.1 Ų81.124%0.24344%0.435CS..PPolyproline II helixtrans-91.6124.1179.2-650000111A158 F161 W173A158-C169 HydrophobicContact CB-CB 4.35Å; F161-C169 VanDerWaalsContact CD1-SG 3.59Å; C169-W173 HydrophobicContact CB-CB 3.76Å; C169-W173 HydrophobicContact CB-CD2 3.98Å; C169-W173 HydrophobicContact CB-CE3 4.48Å; C169-W173 HydrophobicContact CB-CG 3.66Å; C169-W173 VanDerWaalsContact SG-CD2 3.54Å
170P96.7Very high96.1Very high53 Ų5383.5 Ų83.534%0.34445%0.448SS..  trans-70.5177.217329.9-36000112.8W173 I180P170-W173 HydrophobicContact CG-CB 4.36Å; P170-W173 VanDerWaalsContact O-CB 3.24Å; P170-W173 WeakPolarHBondContact O-CB 3.35Å; P170-W173 PolarHBondContact O-N 3.12Å; P170-I180 HydrophobicContact CB-CD1 4.12Å
171V96.2Very high95.8Very high124 Ų12488.3 Ų88.375%0.75247%0.468SS*.THydrogen-bonded Turntrans-53.4139.9172.667.90000111W173V171-W173 PolarHBondContact O-N 2.77Å; V171-W173 VanDerWaalsContact O-N 3.1Å
172N96.2Very high95.3Very high124 Ų12491.2 Ų91.266%0.66349%0.489SS*.THydrogen-bonded Turntrans57.619.2-179.4-55.7-34.1000115.1K174N172-K174 PolarHBondContact O-N 3.41Å
173W98.2Very high94.4Very high3 Ų395.5 Ų95.51%0.01151%0.51CS..  trans-57.2137.2176.5-179.594000111R154 D157 A158 F161 C169 P170 V171 R175 Q177R154-W173 VanDerWaalsContact CD-O 3.27Å; R154-W173 WeakPolarHBondContact CD-O 3.49Å; R154-W173 WeakPolarHBondContact CG-O 3.31Å; R154-W173 PolarHBondContact NH1-O 3.17Å; D157-W173 HydrophobicContact CB-CH2 4.28Å; D157-W173 HydrophobicContact CB-CZ3 3.9Å; A158-W173 HydrophobicContact CB-CE3 3.68Å; A158-W173 HydrophobicContact CB-CZ3 3.78Å; A158-W173 VanDerWaalsContact N-CZ3 3.33Å; F161-W173 HydrophobicContact CB-CH2 3.61Å; F161-W173 HydrophobicContact CB-CZ2 3.68Å; F161-W173 AromaticContact CD1-CZ2 3.99Å; F161-W173 HydrophobicContact CD1-CZ2 3.99Å; F161-W173 HydrophobicContact CD2-CH2 4.25Å; F161-W173 AromaticContact CD2-CZ2 3.6Å; F161-W173 HydrophobicContact CD2-CZ2 3.6Å; F161-W173 HydrophobicContact CE2-CZ2 4.22Å; F161-W173 AromaticContact CG-CH2 3.95Å; F161-W173 HydrophobicContact CG-CH2 3.95Å; F161-W173 AromaticContact CG-CZ2 3.46Å; F161-W173 HydrophobicContact CG-CZ2 3.46Å; F161-W173 VanDerWaalsContact CG-CZ2 3.46Å; C169-W173 HydrophobicContact CB-CB 3.76Å; C169-W173 HydrophobicContact CB-CD2 3.98Å; C169-W173 HydrophobicContact CB-CE3 4.48Å; C169-W173 HydrophobicContact CB-CG 3.66Å; C169-W173 VanDerWaalsContact SG-CD2 3.54Å; P170-W173 HydrophobicContact CG-CB 4.36Å; P170-W173 VanDerWaalsContact O-CB 3.24Å; P170-W173 WeakPolarHBondContact O-CB 3.35Å; P170-W173 PolarHBondContact O-N 3.12Å; V171-W173 PolarHBondContact O-N 2.77Å; V171-W173 VanDerWaalsContact O-N 3.1Å; W173-R175 HydrophobicContact CH2-CB 4.43Å; W173-Q177 VanDerWaalsContact CA-OE1 3.31Å; W173-Q177 PolarHBondContact NE1-O 2.98Å; W173-Q177 VanDerWaalsContact NE1-O 3.09Å
174K97.3Very high92.7Very high131 Ų13199.2 Ų99.257%0.5753%0.527SS*.  trans-128.6154.8174.3-63.9-173.6179.4-172.70110.4R154 N172 G176 Q177R154-K174 HydrophobicContact CG-CG 4.39Å; N172-K174 PolarHBondContact O-N 3.41Å; K174-G176 PolarHBondContact O-N 3.47Å; K174-Q177 VanDerWaalsContact O-CB 3.3Å; K174-Q177 WeakPolarHBondContact O-CB 3.46Å; K174-Q177 WeakPolarHBondContact O-CG 3.28Å; K174-Q177 PolarHBondContact O-N 3.13Å; K174-Q177 VanDerWaalsContact O-N 3.07Å
175R95.2Very high90.2Very high163 Ų163104.3 Ų104.362%0.61555%0.55SS*.THydrogen-bonded Turntrans-49.5133176.3-174.3173.1176.3171.8-3.3111.5D157 W173D157-R175 HydrophobicContact CB-CB 4.22Å; D157-R175 IonicContact OD1-NH1 3.63Å; W173-R175 HydrophobicContact CH2-CB 4.43Å
176G95.2Very high89.9Confident78 Ų78104.7 Ų104.780%0.80456%0.555SS**THydrogen-bonded Turntrans93.2-11.3-177.200000114.8K174K174-G176 PolarHBondContact O-N 3.47Å
177Q96.3Very high89.7Confident96 Ų96107 Ų10745%0.44955%0.551SS.*SBendtrans-84153173.5-64.1179.3-28.800112.1W173 K174W173-Q177 VanDerWaalsContact CA-OE1 3.31Å; W173-Q177 PolarHBondContact NE1-O 2.98Å; W173-Q177 VanDerWaalsContact NE1-O 3.09Å; K174-Q177 VanDerWaalsContact O-CB 3.3Å; K174-Q177 WeakPolarHBondContact O-CB 3.46Å; K174-Q177 WeakPolarHBondContact O-CG 3.28Å; K174-Q177 PolarHBondContact O-N 3.13Å; K174-Q177 VanDerWaalsContact O-N 3.07Å
178H93.7Very high89.4Confident174 Ų174111 Ų11181%0.80657%0.573SS**  trans-66.5141.5175.6-63.3-61.6000111.9
179G95.4Very high89Confident16 Ų16113.9 Ų113.917%0.16558%0.584CS.*  trans-85.4179.1167.100000111.8E167 V168E167-G179 VanDerWaalsContact OE2-CA 3.22Å; E167-G179 WeakPolarHBondContact OE2-CA 3.5Å; E167-G179 PolarHBondContact OE2-N 3.07Å; V168-G179 CarbonylContact O-C 3.6Å; V168-G179 WeakPolarHBondContact O-CA 3.32Å
180I94.8Very high88.5Confident94 Ų94118.8 Ų118.848%0.48261%0.606SS.*EExtended strand (participates in β ladder)trans-107.1121.4172.8-57.6169.2000107.5E167 V168 P170 V182E167-I180 WeakPolarHBondContact CA-O 3.05Å; V168-I180 HydrophobicContact CG2-CB 3.85Å; V168-I180 HydrophobicContact CG2-CG2 4.45Å; V168-I180 PolarHBondContact N-O 3.39Å; V168-I180 PolarHBondContact O-N 2.9Å; P170-I180 HydrophobicContact CB-CD1 4.12Å; I180-V182 PolarHBondContact O-N 3.17Å
181K92.4Very high87.9Confident147 Ų147123.1 Ų123.164%0.63962%0.623SS**EExtended strand (participates in β ladder)trans-69.2121.8170.2-73.5-177.1-179.9-176.30109.6E167 N183E167-K181 HydrophobicContact CG-CG 3.74Å; E167-K181 WeakPolarHBondContact OE1-CE 3.45Å; E167-K181 WeakPolarHBondContact OE1-CG 3.5Å; K181-N183 VanDerWaalsContact C-N 3.28Å; K181-N183 PolarHBondContact O-N 2.88Å
182V86.4Confident87.3Confident95 Ų95123.1 Ų123.158%0.57661%0.614SS**  trans-8281.8173.8-167.70000107.6V168 I180 Q184V168-V182 HydrophobicContact CB-CG2 4.27Å; V168-V182 HydrophobicContact CG1-CG2 3.53Å; V168-V182 HydrophobicContact CG2-CG2 3.8Å; I180-V182 PolarHBondContact O-N 3.17Å; V182-Q184 PolarHBondContact O-N 3.37Å
183N79.6Confident86.7Confident135 Ų135123 Ų12372%0.72261%0.61SS**  trans-69.5118.6167-71.9-6.9000107.1K181 K185K181-N183 VanDerWaalsContact C-N 3.28Å; K181-N183 PolarHBondContact O-N 2.88Å; N183-K185 PolarHBondContact O-N 3.28Å
184Q58.1Low85.7Confident191 Ų191133 Ų13389%0.89366%0.66SS**  trans-59.9109.3166.4-70-176.5-5.100106.8V182V182-Q184 PolarHBondContact O-N 3.37Å
185K43.9Very low84.6Confident276 Ų276133.2 Ų133.2100%1.267%0.668SS**  trans-69.50161.9-84.5-171.3175.7-177.50109.2N183N183-K185 PolarHBondContact O-N 3.28Å

Retrieved 185 of 185 residues in 46.2 ms (Link to these results)

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