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Peroxiredoxin-1

Thiol-specific peroxidase that catalyzes the reduction of hydrogen peroxide and organic hydroperoxides to water and alcohols, respectively. Plays a role in cell protection against oxidative stress by detoxifying peroxides and as sensor of hydrogen peroxide-mediated signaling events. Might participate in the signaling cascades of growth factors and tumor necrosis factor-alpha by regulating the intracellular concentrations of H(2)O(2). Reduces an intramolecular disulfide bond in GDPD5 that gates the ability to GDPD5 to drive postmitotic motor neuron differentiation.

AlphaFold DB (A0A663DC81), UniProt , Accession A0A096NP25, Species PAPAN (Papio anubis, Olive baboon), Gene PRDX1, Length 199 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
1M48.4Very low83.5Confident195 Ų19588.4 Ų88.496%0.96152%0.518SS*.  0136.80-65.7-153.2-71.700107.8
2S50.1Low84.8Confident41 Ų4181.9 Ų81.929%0.28748%0.483SS..  trans-59.4153168.757.60000109.1G4S2-G4 PolarHBondContact O-N 3.29Å
3S62.9Low85.8Confident117 Ų11776.8 Ų76.882%0.81845%0.454SS*.  trans-68.372175.754.60000110.9
4G79.1Confident86.6Confident25 Ų2578.5 Ų78.526%0.25846%0.459SS..  trans-70.7159.7176.400000112.5S2 Q114S2-G4 PolarHBondContact O-N 3.29Å; G4-Q114 WeakPolarHBondContact CA-O 3.46Å
5N92Very high87.4Confident99 Ų9974 Ų7453%0.52943%0.432SS..  trans-88.6-12.1179-68.3-39.9000113K7 P13 D115N5-K7 PolarHBondContact O-N 3.15Å; N5-P13 HydrophobicContact CB-CG 4.09Å; N5-D115 WeakPolarHBondContact CA-O 3.1Å; N5-D115 PolarHBondContact N-O 2.91Å; N5-D115 PolarHBondContact ND2-OD1 2.83Å
6A96.3Very high88.1Confident18 Ų1879.2 Ų79.215%0.14945%0.448CS..  trans-66.7118.5179.600000112.7P13 D115 F131 L139 I142A6-P13 HydrophobicContact CB-CG 4.08Å; A6-D115 PolarHBondContact N-O 3.32Å; A6-F131 HydrophobicContact CB-CE1 4.09Å; A6-L139 HydrophobicContact CB-CD2 3.8Å; A6-I142 HydrophobicContact CB-CD1 4.49Å
7K97.6Very high88.7Confident124 Ų12475.4 Ų75.454%0.53943%0.428SS..  trans-134.3129.6178.8-63.4176.9-174176.40110.4N5 H10N5-K7 PolarHBondContact O-N 3.15Å; K7-H10 HydrophobicContact CB-CB 4.12Å; K7-H10 WeakPolarHBondContact O-CB 3.49Å; K7-H10 PolarHBondContact O-N 3.37Å
8I98.3Very high89.3Confident101 Ų10173.3 Ų73.352%0.51842%0.418SS..THydrogen-bonded Turntrans-60.7141.1176-65.7174.5000109.7H10 L139 I142I8-H10 PolarHBondContact O-N 2.95Å; I8-H10 PolarHBondContact O-ND1 2.93Å; I8-L139 CarbonylContact C-O 3.53Å; I8-L139 WeakPolarHBondContact CA-O 3.49Å; I8-I142 HydrophobicContact CD1-CG1 4.29Å; I8-I142 HydrophobicContact CG1-CD1 4.1Å; I8-I142 HydrophobicContact CG1-CG1 4.03Å
9G97.7Very high89.8Confident53 Ų5369.5 Ų69.555%0.54640%0.396SS..THydrogen-bonded Turntrans77.51.4-177.600000114.7I138 L139G9-I138 VanDerWaalsContact C-CG2 3.49Å; G9-L139 PolarHBondContact N-O 2.79Å
10H98.3Very high90.2Very high104 Ų10466.1 Ų66.148%0.48138%0.376SS..SBendtrans-114.6162.3177.7-6367.6000110.4K7 I8 A12 I138 L139K7-H10 HydrophobicContact CB-CB 4.12Å; K7-H10 WeakPolarHBondContact O-CB 3.49Å; K7-H10 PolarHBondContact O-N 3.37Å; I8-H10 PolarHBondContact O-N 2.95Å; I8-H10 PolarHBondContact O-ND1 2.93Å; H10-A12 PolarHBondContact O-N 3.26Å; H10-I138 WeakPolarHBondContact O-CA 3.48Å; H10-L139 PolarHBondContact O-N 2.95Å
11P98.4Very high90.6Very high95 Ų9564.6 Ų64.662%0.61737%0.367SS*.BIsolated β-bridgetrans-51.8130.9169.8-26.135.4000111.1G137 I138P11-G137 WeakPolarHBondContact CA-O 3.28Å; P11-I138 HydrophobicContact CG-CD1 4.08Å
12A98.5Very high93Very high11 Ų1158.3 Ų58.39%0.09134%0.341CS..PPolyproline II helixtrans-64.3145.3175.600000110.4H10 N14 L31 I133 G137 L139H10-A12 PolarHBondContact O-N 3.26Å; A12-N14 PolarHBondContact O-N 3.27Å; A12-L31 HydrophobicContact CB-CD2 3.84Å; A12-I133 HydrophobicContact CB-CD1 3.67Å; A12-I133 HydrophobicContact CB-CG1 3.86Å; A12-I133 HydrophobicContact CB-CG2 3.97Å; A12-G137 PolarHBondContact N-O 2.84Å; A12-L139 HydrophobicContact CB-CB 4.23Å
13P98.1Very high95.2Very high16 Ų1661.3 Ų61.310%0.10435%0.353CS..PPolyproline II helixtrans-56124.6176.5-23.132.8000110.7N5 A6 D115 Y116N5-P13 HydrophobicContact CB-CG 4.09Å; A6-P13 HydrophobicContact CB-CG 4.08Å; P13-D115 HydrophobicContact CB-CB 4.01Å; P13-Y116 HydrophobicContact CB-CD2 4.14Å; P13-Y116 HydrophobicContact CB-CE2 3.78Å; P13-Y116 HydrophobicContact CG-CD2 4.35Å; P13-Y116 HydrophobicContact CG-CE2 4.23Å; P13-Y116 VanDerWaalsContact O-CE2 3.26Å; P13-Y116 WeakPolarHBondContact O-CE2 3.4Å; P13-Y116 VanDerWaalsContact O-CZ 3.32Å; P13-Y116 PolarHBondContact O-OH 2.76Å
14N97.3Very high96.8Very high100 Ų10057.1 Ų57.154%0.53533%0.329SS..PPolyproline II helixtrans-73.9152.7-178.6-164.518000110.6A12 L31A12-N14 PolarHBondContact O-N 3.27Å; N14-L31 WeakPolarHBondContact OD1-CB 3.31Å
15F98.1Very high97.7Very high11 Ų1162 Ų625%0.04835%0.345CS..  trans-141.9157.2171.767.1-98.5000110.8I29 S30 L31 F41 V105 I112 Y116F15-I29 HydrophobicContact CE2-CG1 4.41Å; F15-S30 WeakPolarHBondContact O-CA 3.34Å; F15-S30 VanDerWaalsContact O-CB 3.27Å; F15-S30 WeakPolarHBondContact O-CB 3.46Å; F15-L31 HydrophobicContact CD1-CB 3.96Å; F15-L31 HydrophobicContact CE1-CB 3.78Å; F15-L31 HydrophobicContact CE1-CD1 4.22Å; F15-L31 HydrophobicContact CE1-CG 4.47Å; F15-L31 HydrophobicContact CZ-CB 4.27Å; F15-L31 PolarHBondContact O-N 3.27Å; F15-F41 HydrophobicContact CD1-CE1 4.27Å; F15-F41 HydrophobicContact CD1-CZ 4.3Å; F15-F41 HydrophobicContact CE1-CD1 4.32Å; F15-F41 HydrophobicContact CE1-CD2 4.46Å; F15-F41 AromaticContact CE1-CE1 3.97Å; F15-F41 HydrophobicContact CE1-CE1 3.97Å; F15-F41 HydrophobicContact CE1-CE2 4.13Å; F15-F41 AromaticContact CE1-CZ 3.88Å; F15-F41 HydrophobicContact CE1-CZ 3.88Å; F15-F41 HydrophobicContact CZ-CE2 4.19Å; F15-F41 HydrophobicContact CZ-CZ 4.3Å; F15-V105 HydrophobicContact CE2-CG2 4.21Å; F15-I112 HydrophobicContact CB-CD1 3.85Å; F15-I112 HydrophobicContact CB-CG1 4Å; F15-I112 HydrophobicContact CB-CG2 3.95Å; F15-I112 HydrophobicContact CD1-CG2 4.18Å; F15-I112 HydrophobicContact CD2-CD1 4.25Å; F15-I112 HydrophobicContact CG-CD1 4.16Å; F15-I112 HydrophobicContact CG-CG2 4.2Å; F15-Y116 HydrophobicContact CD1-CE2 4.41Å
16K98.4Very high98Very high157 Ų15761.3 Ų61.368%0.68334%0.337SS*.EExtended strand (participates in β ladder)trans-135.3122.1162.3-178.1-179177.8-177.40107.7I29K16-I29 WeakPolarHBondContact CA-O 3.21Å
17A98.6Very high98.1Very high14 Ų1466.2 Ų66.212%0.11636%0.355CS..EExtended strand (participates in β ladder)trans-154.4157.8-17600000111.8D28 I29 V105 I112A17-D28 WeakPolarHBondContact O-CA 3.39Å; A17-I29 PolarHBondContact N-O 2.95Å; A17-I29 PolarHBondContact O-N 3.22Å; A17-V105 HydrophobicContact CB-CG1 3.76Å; A17-I112 HydrophobicContact CB-CD1 3.78Å
18T98.9Very high98.2Very high39 Ų3964.4 Ų64.424%0.23935%0.351CS..EExtended strand (participates in β ladder)trans-73.3131.6173.1-50.80000109.6F26 D28 H81 S106T18-F26 HydrophobicContact CG2-CB 4.17Å; T18-D28 PolarHBondContact OG1-OD1 2.54Å; T18-H81 HydrophobicContact CG2-CB 4.07Å; T18-S106 WeakPolarHBondContact O-CB 3.41Å; T18-S106 PolarHBondContact O-N 2.87Å
19A98.8Very high98.2Very high0 Ų059.8 Ų59.80%033%0.328CS..EExtended strand (participates in β ladder)trans-122.4153.4173.400000110.9M21 F26 K27 I29 P103 L104 V105A19-M21 HydrophobicContact CB-SD 4.32Å; A19-F26 WeakPolarHBondContact O-CA 3.38Å; A19-K27 PolarHBondContact N-O 3.17Å; A19-K27 PolarHBondContact O-N 3.16Å; A19-I29 HydrophobicContact CB-CD1 3.8Å; A19-I29 HydrophobicContact CB-CG1 3.95Å; A19-P103 HydrophobicContact CB-CB 4.29Å; A19-L104 CarbonylContact C-O 3.52Å; A19-L104 WeakPolarHBondContact CA-O 3.48Å; A19-L104 WeakPolarHBondContact CB-O 3.41Å; A19-V105 HydrophobicContact CB-CG2 4.04Å
20V98.8Very high98.2Very high1 Ų157.9 Ų57.91%0.00631%0.306CS..EExtended strand (participates in β ladder)trans-85.8117161.8-167.80000107.5F26 H81 H84 L85 I88 P103 L104V20-F26 HydrophobicContact CG2-CD1 3.95Å; V20-F26 HydrophobicContact CG2-CE1 3.8Å; V20-H81 HydrophobicContact CG2-CB 4.14Å; V20-H81 VanDerWaalsContact CG2-O 3.26Å; V20-H81 WeakPolarHBondContact CG2-O 3.45Å; V20-H84 HydrophobicContact CB-CB 4.41Å; V20-H84 HydrophobicContact CG2-CB 3.53Å; V20-L85 HydrophobicContact CG1-CB 4.48Å; V20-L85 HydrophobicContact CG1-CD1 4.2Å; V20-L85 HydrophobicContact CG2-CB 4.38Å; V20-I88 HydrophobicContact CB-CD1 4.05Å; V20-I88 HydrophobicContact CG1-CD1 3.66Å; V20-P103 VanDerWaalsContact O-CA 3.31Å; V20-P103 WeakPolarHBondContact O-CA 3.39Å; V20-L104 PolarHBondContact N-O 3.4Å; V20-L104 PolarHBondContact O-N 3.37Å
21M98.6Very high98.2Very high36 Ų3653.6 Ų53.618%0.17729%0.287CS..  trans-81.5163.6-178.4-61.1-56.8-64.100111.1A19 D23 G24 Q25 K27 I29 P103A19-M21 HydrophobicContact CB-SD 4.32Å; M21-D23 VanDerWaalsContact CB-OD1 3.22Å; M21-D23 WeakPolarHBondContact CB-OD1 3.29Å; M21-D23 PolarHBondContact O-N 3.43Å; M21-D23 VanDerWaalsContact O-N 3.09Å; M21-G24 WeakPolarHBondContact O-CA 3.32Å; M21-G24 PolarHBondContact O-N 2.78Å; M21-Q25 WeakPolarHBondContact CB-O 3.47Å; M21-Q25 PolarHBondContact N-O 3.24Å; M21-K27 HydrophobicContact CG-CB 3.53Å; M21-K27 HydrophobicContact CG-CD 4.27Å; M21-K27 HydrophobicContact SD-CB 4.04Å; M21-K27 HydrophobicContact SD-CD 4.38Å; M21-I29 HydrophobicContact SD-CG2 3.91Å; M21-P103 HydrophobicContact CE-CB 4.41Å; M21-P103 HydrophobicContact SD-CB 3.99Å
22P97.8Very high98.2Very high63 Ų6352.3 Ų52.341%0.40928%0.28SS..THydrogen-bonded Turntrans-55.7-25.9179.1-30.738.4000115.6G24 M100P22-G24 PolarHBondContact O-N 3.42Å; P22-M100 WeakPolarHBondContact CA-O 3.41Å; P22-M100 WeakPolarHBondContact CB-O 3.31Å
23D97.2Very high98.1Very high103 Ų10356.7 Ų56.755%0.55130%0.302SS*.THydrogen-bonded Turntrans-83.75.9175.364.9-6000113.4M21 Q25M21-D23 VanDerWaalsContact CB-OD1 3.22Å; M21-D23 WeakPolarHBondContact CB-OD1 3.29Å; M21-D23 PolarHBondContact O-N 3.43Å; M21-D23 VanDerWaalsContact O-N 3.09Å; D23-Q25 VanDerWaalsContact C-N 3.28Å; D23-Q25 PolarHBondContact O-N 2.78Å; D23-Q25 WeakPolarHBondContact OD1-CB 3.37Å; D23-Q25 PolarHBondContact OD1-N 3.3Å; D23-Q25 VanDerWaalsContact OD1-N 3.09Å; D23-Q25 PolarHBondContact OD2-NE2 3.28Å
24G96.5Very high98.1Very high30 Ų3057 Ų5731%0.30930%0.301SS..SBendtrans79.90.9-179.200000114.6M21 P22M21-G24 WeakPolarHBondContact O-CA 3.32Å; M21-G24 PolarHBondContact O-N 2.78Å; P22-G24 PolarHBondContact O-N 3.42Å
25Q98.1Very high98.1Very high126 Ų12660.5 Ų60.559%0.58931%0.311SS*.  trans-84.2148-178.7-62.5-172.468.400112M21 D23M21-Q25 WeakPolarHBondContact CB-O 3.47Å; M21-Q25 PolarHBondContact N-O 3.24Å; D23-Q25 VanDerWaalsContact C-N 3.28Å; D23-Q25 PolarHBondContact O-N 2.78Å; D23-Q25 WeakPolarHBondContact OD1-CB 3.37Å; D23-Q25 PolarHBondContact OD1-N 3.3Å; D23-Q25 VanDerWaalsContact OD1-N 3.09Å; D23-Q25 PolarHBondContact OD2-NE2 3.28Å
26F98.8Very high98.1Very high85 Ų8561.8 Ų61.837%0.37333%0.328SS..EExtended strand (participates in β ladder)trans-79129.3168-57.2-34.2000110T18 A19 V20 H81 F82 L85T18-F26 HydrophobicContact CG2-CB 4.17Å; A19-F26 WeakPolarHBondContact O-CA 3.38Å; V20-F26 HydrophobicContact CG2-CD1 3.95Å; V20-F26 HydrophobicContact CG2-CE1 3.8Å; F26-H81 HydrophobicContact CD1-CB 4.24Å; F26-H81 AromaticContact CD1-CD2 3.94Å; F26-H81 AromaticContact CD2-CD2 3.83Å; F26-H81 HydrophobicContact CE1-CB 4.23Å; F26-H81 AromaticContact CE1-CD2 3.88Å; F26-H81 WeakPolarHBondContact CE1-O 3.44Å; F26-H81 AromaticContact CE2-CD2 3.79Å; F26-H81 AromaticContact CG-CD2 3.92Å; F26-H81 AromaticContact CZ-CD2 3.81Å; F26-F82 AromaticContact CE2-CD1 3.95Å; F26-F82 HydrophobicContact CE2-CD1 3.95Å; F26-F82 AromaticContact CE2-CE1 3.75Å; F26-F82 HydrophobicContact CE2-CE1 3.75Å; F26-F82 AromaticContact CZ-CD1 3.91Å; F26-F82 HydrophobicContact CZ-CD1 3.91Å; F26-F82 HydrophobicContact CZ-CE1 4.2Å; F26-L85 HydrophobicContact CE1-CB 3.89Å; F26-L85 HydrophobicContact CE1-CD2 3.86Å; F26-L85 HydrophobicContact CE1-CG 4.43Å; F26-L85 HydrophobicContact CZ-CB 4.13Å; F26-L85 HydrophobicContact CZ-CD2 3.56Å; F26-L85 HydrophobicContact CZ-CG 4.48Å
27K98.6Very high98.1Very high122 Ų12258.7 Ų58.753%0.5332%0.315SS..EExtended strand (participates in β ladder)trans-143.3137.4176.9-171.3178.2177.8-179.70110.6A19 M21 I29A19-K27 PolarHBondContact N-O 3.17Å; A19-K27 PolarHBondContact O-N 3.16Å; M21-K27 HydrophobicContact CG-CB 3.53Å; M21-K27 HydrophobicContact CG-CD 4.27Å; M21-K27 HydrophobicContact SD-CB 4.04Å; M21-K27 HydrophobicContact SD-CD 4.38Å; K27-I29 HydrophobicContact CD-CG2 4.4Å; K27-I29 HydrophobicContact CG-CG2 4.34Å; K27-I29 PolarHBondContact O-N 3.02Å
28D98.6Very high98.1Very high85 Ų8558.3 Ų58.346%0.45531%0.31SS..EExtended strand (participates in β ladder)trans-73.4123.4166.2-77.9-2.4000109.6A17 T18A17-D28 WeakPolarHBondContact O-CA 3.39Å; T18-D28 PolarHBondContact OG1-OD1 2.54Å
29I98.5Very high98.1Very high4 Ų456.5 Ų56.52%0.02130%0.299CS..EExtended strand (participates in β ladder)trans-122.4154.5173.765170.1000110.1F15 K16 A17 A19 M21 K27 Y34 P103 V105F15-I29 HydrophobicContact CE2-CG1 4.41Å; K16-I29 WeakPolarHBondContact CA-O 3.21Å; A17-I29 PolarHBondContact N-O 2.95Å; A17-I29 PolarHBondContact O-N 3.22Å; A19-I29 HydrophobicContact CB-CD1 3.8Å; A19-I29 HydrophobicContact CB-CG1 3.95Å; M21-I29 HydrophobicContact SD-CG2 3.91Å; K27-I29 HydrophobicContact CD-CG2 4.4Å; K27-I29 HydrophobicContact CG-CG2 4.34Å; K27-I29 PolarHBondContact O-N 3.02Å; I29-Y34 HydrophobicContact CD1-CE2 4.24Å; I29-Y34 WeakPolarHBondContact CD1-OH 3.37Å; I29-P103 HydrophobicContact CD1-CB 4.33Å; I29-V105 HydrophobicContact CD1-CG2 3.72Å; I29-V105 HydrophobicContact CG1-CG2 4.21Å
30S98.5Very high98.1Very high14 Ų1456.5 Ų56.510%0.09830%0.299CS..EExtended strand (participates in β ladder)trans-126.5155173.468.20000110.8F15 S32 D33 Y34F15-S30 WeakPolarHBondContact O-CA 3.34Å; F15-S30 VanDerWaalsContact O-CB 3.27Å; F15-S30 WeakPolarHBondContact O-CB 3.46Å; S30-S32 PolarHBondContact O-N 2.9Å; S30-S32 PolarHBondContact OG-OG 3.41Å; S30-D33 PolarHBondContact N-OD2 2.93Å; S30-D33 WeakPolarHBondContact O-CB 3.44Å; S30-D33 PolarHBondContact O-N 3.45Å; S30-D33 VanDerWaalsContact O-N 3.09Å; S30-D33 PolarHBondContact OG-N 2.88Å; S30-D33 PolarHBondContact OG-OD1 3.2Å; S30-D33 VanDerWaalsContact OG-OD1 3.08Å; S30-D33 PolarHBondContact OG-OD2 3.31Å; S30-Y34 WeakPolarHBondContact O-CD2 3.2Å
31L98.1Very high98.1Very high14 Ų1456.5 Ų56.57%0.07330%0.299CS..G310 helixtrans-58.7-35.3174.1-178.563.2000111.2A12 N14 F15 D33 Y34 V39 I133A12-L31 HydrophobicContact CB-CD2 3.84Å; N14-L31 WeakPolarHBondContact OD1-CB 3.31Å; F15-L31 HydrophobicContact CD1-CB 3.96Å; F15-L31 HydrophobicContact CE1-CB 3.78Å; F15-L31 HydrophobicContact CE1-CD1 4.22Å; F15-L31 HydrophobicContact CE1-CG 4.47Å; F15-L31 HydrophobicContact CZ-CB 4.27Å; F15-L31 PolarHBondContact O-N 3.27Å; L31-D33 PolarHBondContact O-N 3.26Å; L31-Y34 PolarHBondContact O-N 3Å; L31-Y34 VanDerWaalsContact O-N 3.11Å; L31-V39 HydrophobicContact CD1-CG1 4.38Å; L31-V39 HydrophobicContact CD1-CG2 4.37Å; L31-I133 HydrophobicContact CD1-CD1 3.82Å; L31-I133 HydrophobicContact CD2-CD1 4.08Å
32S97.1Very high98.1Very high68 Ų6854.8 Ų54.848%0.47629%0.291SS..G310 helixtrans-61.5-22.9177.239.70000114.7S30 Y34 K35S30-S32 PolarHBondContact O-N 2.9Å; S30-S32 PolarHBondContact OG-OG 3.41Å; S32-Y34 PolarHBondContact O-N 2.69Å; S32-K35 WeakPolarHBondContact O-CB 3.31Å; S32-K35 PolarHBondContact O-N 3.43Å
33D97.8Very high98.2Very high102 Ų10251.8 Ų51.855%0.54527%0.271SS..G310 helixtrans-66.3-16.5176.6-60.8-33.3000112.4S30 L31S30-D33 PolarHBondContact N-OD2 2.93Å; S30-D33 WeakPolarHBondContact O-CB 3.44Å; S30-D33 PolarHBondContact O-N 3.45Å; S30-D33 VanDerWaalsContact O-N 3.09Å; S30-D33 PolarHBondContact OG-N 2.88Å; S30-D33 PolarHBondContact OG-OD1 3.2Å; S30-D33 VanDerWaalsContact OG-OD1 3.08Å; S30-D33 PolarHBondContact OG-OD2 3.31Å; L31-D33 PolarHBondContact O-N 3.26Å
34Y97.8Very high98.3Very high22 Ų2246.9 Ų46.99%0.08625%0.245CC..G310 helixtrans-102.29.4-179-58-79000113.5I29 S30 L31 S32 G36 K37 V39 Q72 I74I29-Y34 HydrophobicContact CD1-CE2 4.24Å; I29-Y34 WeakPolarHBondContact CD1-OH 3.37Å; S30-Y34 WeakPolarHBondContact O-CD2 3.2Å; L31-Y34 PolarHBondContact O-N 3Å; L31-Y34 VanDerWaalsContact O-N 3.11Å; S32-Y34 PolarHBondContact O-N 2.69Å; Y34-G36 PolarHBondContact O-N 3.37Å; Y34-K37 WeakPolarHBondContact O-CB 3.46Å; Y34-K37 PolarHBondContact O-N 2.85Å; Y34-V39 VanDerWaalsContact CB-CG2 3.47Å; Y34-V39 HydrophobicContact CG-CG2 4.07Å; Y34-Q72 HydrophobicContact CD1-CB 3.86Å; Y34-Q72 HydrophobicContact CD1-CG 3.74Å; Y34-Q72 HydrophobicContact CE1-CB 4.12Å; Y34-Q72 HydrophobicContact CE1-CG 3.47Å; Y34-Q72 VanDerWaalsContact CE1-CG 3.47Å; Y34-I74 HydrophobicContact CD2-CD1 3.84Å; Y34-I74 HydrophobicContact CE1-CD1 4.24Å; Y34-I74 HydrophobicContact CE2-CD1 3.4Å; Y34-I74 HydrophobicContact CG-CD1 4.4Å
35K96.6Very high98.3Very high174 Ų17445.9 Ų45.976%0.75723%0.233SC*.THydrogen-bonded Turntrans-55.5136.9174.6-169.6175.1-177177.90110.8S32 K37S32-K35 WeakPolarHBondContact O-CB 3.31Å; S32-K35 PolarHBondContact O-N 3.43Å; K35-K37 VanDerWaalsContact C-N 3.32Å
36G98.1Very high98.3Very high39 Ų3942.6 Ų42.640%0.40222%0.219SC..THydrogen-bonded Turntrans84.32.1-17200000114.2Y34 N70 D135Y34-G36 PolarHBondContact O-N 3.37Å; G36-N70 PolarHBondContact O-ND2 2.95Å; G36-D135 WeakPolarHBondContact CA-O 3.31Å; G36-D135 PolarHBondContact N-O 3.29Å
37K98.6Very high98.3Very high91 Ų9139 Ų3940%0.39620%0.204SC..SBendtrans-127.2149.1172.4-53.9-171.5177.6174.30110.1Y34 K35 N70 D135Y34-K37 WeakPolarHBondContact O-CB 3.46Å; Y34-K37 PolarHBondContact O-N 2.85Å; K35-K37 VanDerWaalsContact C-N 3.32Å; K37-N70 WeakPolarHBondContact CA-O 3.36Å; K37-N70 WeakPolarHBondContact CB-O 3.42Å; K37-N70 WeakPolarHBondContact CG-OD1 3.44Å; K37-D135 WeakPolarHBondContact O-CA 3.45Å
38Y98.8Very high98.3Very high6 Ų638.2 Ų38.22%0.02420%0.201CC..EExtended strand (participates in β ladder)trans-67.4149.3163.7-94-111.8000109.8N70 C71 Q72 I132 I133 D134 D135 V160 F163 Q164 D167Y38-N70 PolarHBondContact N-O 3.2Å; Y38-C71 CarbonylContact O-C 3.45Å; Y38-C71 VanDerWaalsContact O-CA 3.23Å; Y38-C71 WeakPolarHBondContact O-CA 3.43Å; Y38-Q72 PolarHBondContact O-N 2.88Å; Y38-I132 HydrophobicContact CD1-CG2 4.03Å; Y38-I132 HydrophobicContact CE1-CG2 4.28Å; Y38-I133 CarbonylContact C-O 3.49Å; Y38-I133 WeakPolarHBondContact CA-O 3.43Å; Y38-D134 HydrophobicContact CD2-CB 4.41Å; Y38-D134 HydrophobicContact CE1-CB 3.94Å; Y38-D134 HydrophobicContact CE2-CB 3.79Å; Y38-D135 HydrophobicContact CD2-CB 4.29Å; Y38-D135 HydrophobicContact CE2-CB 4.49Å; Y38-V160 HydrophobicContact CD1-CG1 4.4Å; Y38-F163 HydrophobicContact CE1-CB 3.92Å; Y38-F163 WeakPolarHBondContact OH-CB 3.25Å; Y38-Q164 HydrophobicContact CD2-CG 4.04Å; Y38-Q164 HydrophobicContact CE1-CG 4.28Å; Y38-Q164 HydrophobicContact CE2-CG 3.74Å; Y38-Q164 HydrophobicContact CG-CG 4.44Å; Y38-D167 PolarHBondContact OH-OD2 3.49Å
39V98.9Very high98.1Very high2 Ų236.2 Ų36.21%0.01219%0.191CC..EExtended strand (participates in β ladder)trans-129.6124.3175.6-176.50000109.9L31 Y34 F41 Q72 I74 I132 I133L31-V39 HydrophobicContact CD1-CG1 4.38Å; L31-V39 HydrophobicContact CD1-CG2 4.37Å; Y34-V39 VanDerWaalsContact CB-CG2 3.47Å; Y34-V39 HydrophobicContact CG-CG2 4.07Å; V39-F41 HydrophobicContact CG1-CB 4.17Å; V39-Q72 CarbonylContact C-O 3.2Å; V39-Q72 WeakPolarHBondContact CA-O 3.15Å; V39-I74 HydrophobicContact CG1-CD1 3.8Å; V39-I74 HydrophobicContact CG1-CG1 4.22Å; V39-I132 WeakPolarHBondContact O-CA 3.45Å; V39-I133 HydrophobicContact CB-CB 4.26Å; V39-I133 PolarHBondContact N-O 2.76Å; V39-I133 PolarHBondContact O-N 3.4Å
40V98.9Very high97.6Very high0 Ų045 Ų450%023%0.23CC..EExtended strand (participates in β ladder)trans-93106.8160.5174.20000106.8F59 F66 Q72 V73 I74 L130 F131 I132 T156 V160V40-F59 HydrophobicContact CG1-CE1 4.3Å; V40-F66 HydrophobicContact CG2-CD1 4.19Å; V40-F66 HydrophobicContact CG2-CE1 4.09Å; V40-Q72 PolarHBondContact N-O 3.26Å; V40-V73 HydrophobicContact CB-CG1 4.47Å; V40-V73 HydrophobicContact CB-CG2 4.24Å; V40-V73 HydrophobicContact CG1-CG1 4.35Å; V40-V73 CarbonylContact O-C 3.5Å; V40-V73 WeakPolarHBondContact O-CA 3.35Å; V40-I74 PolarHBondContact O-N 3.38Å; V40-L130 HydrophobicContact CG1-CD1 4.02Å; V40-L130 HydrophobicContact CG1-CD2 4.4Å; V40-L130 HydrophobicContact CG1-CG 4.13Å; V40-F131 WeakPolarHBondContact CA-O 3.41Å; V40-I132 HydrophobicContact CG2-CG1 4.5Å; V40-T156 HydrophobicContact CB-CG2 4.47Å; V40-T156 HydrophobicContact CG1-CG2 3.79Å; V40-T156 HydrophobicContact CG2-CG2 3.77Å; V40-V160 HydrophobicContact CG2-CG2 3.82Å
41F98.9Very high97.2Very high0 Ų046.2 Ų46.20%024%0.237CC..EExtended strand (participates in β ladder)trans-108.4120.5177.2-178-133.5000109.1F15 V39 F43 I74 A76 I112 Y116 F131 I133F15-F41 HydrophobicContact CD1-CE1 4.27Å; F15-F41 HydrophobicContact CD1-CZ 4.3Å; F15-F41 HydrophobicContact CE1-CD1 4.32Å; F15-F41 HydrophobicContact CE1-CD2 4.46Å; F15-F41 AromaticContact CE1-CE1 3.97Å; F15-F41 HydrophobicContact CE1-CE1 3.97Å; F15-F41 HydrophobicContact CE1-CE2 4.13Å; F15-F41 AromaticContact CE1-CZ 3.88Å; F15-F41 HydrophobicContact CE1-CZ 3.88Å; F15-F41 HydrophobicContact CZ-CE2 4.19Å; F15-F41 HydrophobicContact CZ-CZ 4.3Å; V39-F41 HydrophobicContact CG1-CB 4.17Å; F41-F43 AromaticContact CD1-CE2 3.9Å; F41-F43 HydrophobicContact CD1-CE2 3.9Å; F41-F43 HydrophobicContact CE1-CD2 4.27Å; F41-F43 AromaticContact CE1-CE2 3.26Å; F41-F43 HydrophobicContact CE1-CE2 3.26Å; F41-F43 AromaticContact CE1-CZ 3.49Å; F41-F43 HydrophobicContact CE1-CZ 3.49Å; F41-F43 VanDerWaalsContact CE1-CZ 3.49Å; F41-F43 HydrophobicContact CZ-CE1 4.35Å; F41-F43 AromaticContact CZ-CE2 3.69Å; F41-F43 HydrophobicContact CZ-CE2 3.69Å; F41-F43 AromaticContact CZ-CZ 3.57Å; F41-F43 HydrophobicContact CZ-CZ 3.57Å; F41-I74 WeakPolarHBondContact CA-O 3.34Å; F41-I74 HydrophobicContact CD2-CB 3.94Å; F41-I74 HydrophobicContact CD2-CG2 3.83Å; F41-I74 HydrophobicContact CE2-CG2 4Å; F41-A76 HydrophobicContact CE2-CB 3.65Å; F41-A76 HydrophobicContact CZ-CB 3.85Å; F41-I112 HydrophobicContact CE1-CG2 4.04Å; F41-I112 HydrophobicContact CZ-CG2 4.02Å; F41-Y116 HydrophobicContact CD1-CD1 4.1Å; F41-Y116 AromaticContact CD1-CE1 3.59Å; F41-Y116 HydrophobicContact CD1-CE1 3.59Å; F41-Y116 HydrophobicContact CD1-CE2 4.26Å; F41-Y116 AromaticContact CD1-CZ 3.68Å; F41-Y116 HydrophobicContact CE1-CD1 4.24Å; F41-Y116 HydrophobicContact CE1-CD2 4.12Å; F41-Y116 AromaticContact CE1-CE1 3.95Å; F41-Y116 HydrophobicContact CE1-CE1 3.95Å; F41-Y116 AromaticContact CE1-CE2 3.82Å; F41-Y116 HydrophobicContact CE1-CE2 3.82Å; F41-Y116 HydrophobicContact CE1-CG 4.31Å; F41-Y116 AromaticContact CE1-CZ 3.73Å; F41-F131 PolarHBondContact N-O 3.34Å; F41-F131 WeakPolarHBondContact O-CD2 3.3Å; F41-F131 PolarHBondContact O-N 2.87Å; F41-I133 HydrophobicContact CB-CD1 4.38Å
42F98.9Very high96.8Very high0 Ų045.5 Ų45.50%023%0.233CC..EExtended strand (participates in β ladder)trans-132.8137.4-175.678-87.2000112.6Y44 I56 F59 V73 I74 G75 A76 I102 G129 L130F42-Y44 HydrophobicContact CE2-CD1 4.11Å; F42-I56 HydrophobicContact CE2-CG1 4.06Å; F42-I56 HydrophobicContact CZ-CG1 4.17Å; F42-F59 HydrophobicContact CD1-CD2 4.35Å; F42-F59 HydrophobicContact CE1-CB 4.36Å; F42-F59 HydrophobicContact CE1-CD2 4.02Å; F42-F59 HydrophobicContact CE1-CG 4.24Å; F42-F59 HydrophobicContact CE2-CD2 4.5Å; F42-F59 HydrophobicContact CZ-CD2 4.1Å; F42-V73 HydrophobicContact CD1-CG1 4.11Å; F42-V73 HydrophobicContact CE1-CG1 3.81Å; F42-I74 VanDerWaalsContact CD1-O 3.22Å; F42-I74 WeakPolarHBondContact CD1-O 3.23Å; F42-I74 PolarHBondContact N-O 2.93Å; F42-G75 CarbonylContact O-C 3.49Å; F42-G75 WeakPolarHBondContact O-CA 3.23Å; F42-A76 PolarHBondContact O-N 3.46Å; F42-I102 HydrophobicContact CE1-CD1 3.98Å; F42-I102 HydrophobicContact CZ-CD1 4.06Å; F42-G129 CarbonylContact C-O 3.57Å; F42-G129 VanDerWaalsContact CA-O 3.28Å; F42-G129 WeakPolarHBondContact CA-O 3.46Å; F42-L130 HydrophobicContact CB-CB 4.05Å; F42-L130 HydrophobicContact CB-CD1 4.14Å; F42-L130 HydrophobicContact CB-CG 4.05Å
43F98.9Very high96.6Very high0 Ų042.9 Ų42.90%021%0.214CC..EExtended strand (participates in β ladder)trans-93.1146.3172.9-72-94.6000110.9F41 A76 I112 A113 Y116 V118 G129 F131 R151F41-F43 AromaticContact CD1-CE2 3.9Å; F41-F43 HydrophobicContact CD1-CE2 3.9Å; F41-F43 HydrophobicContact CE1-CD2 4.27Å; F41-F43 AromaticContact CE1-CE2 3.26Å; F41-F43 HydrophobicContact CE1-CE2 3.26Å; F41-F43 AromaticContact CE1-CZ 3.49Å; F41-F43 HydrophobicContact CE1-CZ 3.49Å; F41-F43 VanDerWaalsContact CE1-CZ 3.49Å; F41-F43 HydrophobicContact CZ-CE1 4.35Å; F41-F43 AromaticContact CZ-CE2 3.69Å; F41-F43 HydrophobicContact CZ-CE2 3.69Å; F41-F43 AromaticContact CZ-CZ 3.57Å; F41-F43 HydrophobicContact CZ-CZ 3.57Å; F43-A76 CarbonylContact C-O 3.37Å; F43-A76 VanDerWaalsContact CA-O 3.25Å; F43-A76 WeakPolarHBondContact CA-O 3.47Å; F43-A76 HydrophobicContact CD1-CB 3.91Å; F43-A76 HydrophobicContact CE1-CB 3.89Å; F43-A76 HydrophobicContact CG-CB 4.43Å; F43-A76 HydrophobicContact CZ-CB 4.41Å; F43-I112 HydrophobicContact CE1-CG2 4.47Å; F43-I112 HydrophobicContact CZ-CB 4.23Å; F43-I112 HydrophobicContact CZ-CG2 3.78Å; F43-A113 HydrophobicContact CD1-CB 4.19Å; F43-A113 HydrophobicContact CE1-CB 3.83Å; F43-Y116 HydrophobicContact CE2-CD1 4.29Å; F43-Y116 HydrophobicContact CE2-CD2 4.36Å; F43-Y116 AromaticContact CE2-CG 3.91Å; F43-Y116 HydrophobicContact CE2-CG 3.91Å; F43-Y116 HydrophobicContact CZ-CD2 4.4Å; F43-Y116 HydrophobicContact CZ-CG 4.34Å; F43-V118 HydrophobicContact CB-CG2 4.22Å; F43-V118 HydrophobicContact CD1-CG2 4.18Å; F43-V118 HydrophobicContact CD2-CG2 3.75Å; F43-V118 HydrophobicContact CE1-CG2 4.49Å; F43-V118 HydrophobicContact CE2-CG2 4.08Å; F43-V118 HydrophobicContact CG-CG2 3.78Å; F43-V118 HydrophobicContact CZ-CG2 4.43Å; F43-G129 PolarHBondContact N-O 3.33Å; F43-F131 HydrophobicContact CD2-CD2 4.35Å; F43-F131 AromaticContact CD2-CE2 3.9Å; F43-F131 HydrophobicContact CD2-CE2 3.9Å; F43-F131 HydrophobicContact CE2-CD2 4.46Å; F43-F131 HydrophobicContact CE2-CE2 4.09Å; F43-R151 VanDerWaalsContact O-CZ 3.29Å; F43-R151 PolarHBondContact O-NH1 2.9Å; F43-R151 PolarHBondContact O-NH2 3.23Å
44Y98.7Very high96.5Very high0 Ų042 Ų420%021%0.213CC..  trans-130.4152.4166.260.5-87.3000110F42 D47 C52 I56 A76 S77 H84 W87 L104 S126F42-Y44 HydrophobicContact CE2-CD1 4.11Å; Y44-D47 WeakPolarHBondContact CE2-OD1 3.22Å; Y44-D47 PolarHBondContact OH-OD1 3.13Å; Y44-C52 HydrophobicContact CD2-CB 3.89Å; Y44-C52 HydrophobicContact CG-CB 4.36Å; Y44-I56 HydrophobicContact CD1-CD1 3.78Å; Y44-I56 HydrophobicContact CD1-CG1 4.02Å; Y44-I56 HydrophobicContact CD2-CD1 3.99Å; Y44-I56 HydrophobicContact CE1-CD1 3.62Å; Y44-I56 HydrophobicContact CE1-CG1 4.13Å; Y44-I56 HydrophobicContact CE2-CD1 3.82Å; Y44-I56 HydrophobicContact CG-CD1 3.96Å; Y44-I56 HydrophobicContact CG-CG1 4.43Å; Y44-A76 WeakPolarHBondContact CD1-O 3.32Å; Y44-A76 WeakPolarHBondContact CE1-O 3.41Å; Y44-A76 PolarHBondContact N-O 3.19Å; Y44-S77 VanDerWaalsContact CE2-CB 3.45Å; Y44-S77 VanDerWaalsContact O-CB 3.25Å; Y44-S77 WeakPolarHBondContact O-CB 3.48Å; Y44-H84 PolarHBondContact OH-CE1 2.93Å; Y44-H84 PolarHBondContact OH-ND1 2.71Å; Y44-W87 HydrophobicContact CD2-CZ3 4.46Å; Y44-W87 HydrophobicContact CE2-CH2 4.47Å; Y44-W87 AromaticContact CE2-CZ3 3.74Å; Y44-W87 HydrophobicContact CE2-CZ3 3.74Å; Y44-L104 HydrophobicContact CE1-CD2 4.47Å; Y44-S126 VanDerWaalsContact C-OG 3.25Å; Y44-S126 PolarHBondContact O-OG 2.82Å
45P98Very high96.5Very high9 Ų941.3 Ų41.36%0.05821%0.21CC..SBendtrans-54.1-60.4-172.4-30.932.7000115.4C52 I125 S126 R128 L147P45-C52 VanDerWaalsContact CD-SG 3.55Å; P45-I125 HydrophobicContact CB-CD1 4.31Å; P45-S126 WeakPolarHBondContact CA-O 3.47Å; P45-S126 WeakPolarHBondContact CG-O 3.47Å; P45-R128 HydrophobicContact CG-CG 4.26Å; P45-L147 HydrophobicContact CB-CD2 4.33Å; P45-L147 HydrophobicContact CG-CD2 3.73Å
46L98.2Very high96.6Very high57 Ų5733 Ų3330%0.29817%0.174SC..  trans-157.2148.6-171.7-75.8175.5000111.8T49 V78 D79 I125L46-T49 HydrophobicContact CB-CG2 3.76Å; L46-T49 PolarHBondContact O-OG1 3.25Å; L46-V78 HydrophobicContact CD2-CG2 3.93Å; L46-D79 WeakPolarHBondContact CA-OD2 3.4Å; L46-I125 HydrophobicContact CD1-CG2 3.79Å; L46-I125 HydrophobicContact CD2-CG2 3.86Å; L46-I125 HydrophobicContact CG-CB 4.47Å; L46-I125 HydrophobicContact CG-CG2 3.7Å
47D98.5Very high96.6Very high9 Ų932.6 Ų32.65%0.04816%0.162CC..THydrogen-bonded Turntrans-60156.4164.2-72.51000111.7Y44 T49 D79 C83 H84 W87Y44-D47 WeakPolarHBondContact CE2-OD1 3.22Å; Y44-D47 PolarHBondContact OH-OD1 3.13Å; D47-T49 PolarHBondContact O-N 2.93Å; D47-T49 VanDerWaalsContact O-N 3.16Å; D47-D79 HydrophobicContact CB-CB 4.37Å; D47-D79 PolarHBondContact N-OD2 3.14Å; D47-C83 VanDerWaalsContact OD2-C 3.29Å; D47-C83 PolarHBondContact OD2-SG 3.24Å; D47-C83 VanDerWaalsContact OD2-SG 3.34Å; D47-H84 IonicContact OD1-CE1 3.46Å; D47-H84 IonicContact OD1-ND1 3.69Å; D47-H84 PolarHBondContact OD1-ND1 3.31Å; D47-H84 WeakPolarHBondContact OD2-CA 3.44Å; D47-H84 IonicContact OD2-CE1 2.89Å; D47-H84 IonicContact OD2-CG 2.68Å; D47-H84 PolarHBondContact OD2-N 3.25Å; D47-H84 IonicContact OD2-ND1 3.19Å; D47-H84 PolarHBondContact OD2-ND1 2.93Å; D47-W87 HydrophobicContact CB-CD2 4.06Å; D47-W87 HydrophobicContact CB-CE3 3.67Å; D47-W87 HydrophobicContact CB-CZ3 4.07Å; D47-W87 VanDerWaalsContact CG-CE3 3.4Å; D47-W87 VanDerWaalsContact OD1-CZ3 3.31Å; D47-W87 WeakPolarHBondContact OD1-CZ3 3.17Å
48F97.4Very high96.6Very high107 Ų10730 Ų3047%0.46916%0.158SC..THydrogen-bonded Turntrans56.528.9176.8-58.9-85.4000115.5A86 W87F48-A86 HydrophobicContact CZ-CB 4.33Å; F48-W87 AromaticContact CD1-CD1 3.42Å; F48-W87 VanDerWaalsContact CD1-CD1 3.42Å; F48-W87 HydrophobicContact CD1-CG 4.17Å; F48-W87 AromaticContact CD1-NE1 3.83Å; F48-W87 HydrophobicContact CD2-CB 4.39Å; F48-W87 HydrophobicContact CD2-CG 4.22Å; F48-W87 HydrophobicContact CE1-CB 4.12Å; F48-W87 AromaticContact CE1-CD1 3.35Å; F48-W87 AromaticContact CE1-CG 3.97Å; F48-W87 HydrophobicContact CE1-CG 3.97Å; F48-W87 HydrophobicContact CE2-CB 3.71Å; F48-W87 AromaticContact CE2-CG 3.99Å; F48-W87 HydrophobicContact CE2-CG 3.99Å; F48-W87 AromaticContact CG-CD1 3.89Å; F48-W87 HydrophobicContact CG-CG 4.3Å; F48-W87 HydrophobicContact CZ-CB 3.56Å; F48-W87 AromaticContact CZ-CD1 3.73Å; F48-W87 AromaticContact CZ-CG 3.87Å; F48-W87 HydrophobicContact CZ-CG 3.87Å; F48-W87 VanDerWaalsContact N-CZ2 3.33Å
49T94.2Very high96.6Very high42 Ų4229.9 Ų29.926%0.25816%0.158SC..  trans-111.5-169.5174.462.20000112.2L46 D47 C52 P53L46-T49 HydrophobicContact CB-CG2 3.76Å; L46-T49 PolarHBondContact O-OG1 3.25Å; D47-T49 PolarHBondContact O-N 2.93Å; D47-T49 VanDerWaalsContact O-N 3.16Å; T49-C52 PolarHBondContact OG1-SG 3.37Å; T49-P53 WeakPolarHBondContact O-CD 3.41Å; T49-P53 VanDerWaalsContact O-CG 3.3Å; T49-P53 WeakPolarHBondContact O-CG 3.27Å
50F89Confident96.6Very high189 Ų18929.8 Ų29.883%0.82916%0.157SC*.SBendtrans-89.3-58.6-162-47.3-69.1000114.7P53F50-P53 WeakPolarHBondContact O-CD 3.5Å; F50-P53 WeakPolarHBondContact O-CG 3.23Å
51V88.9Confident96.6Very high39 Ų3934.3 Ų34.324%0.23618%0.182CC..Hα-helixtrans-80.6-35.2-175.9174.80000111.2T54 E55V51-T54 WeakPolarHBondContact O-CB 3.29Å; V51-T54 PolarHBondContact O-N 3.23Å; V51-T54 PolarHBondContact O-OG1 3.41Å; V51-E55 HydrophobicContact CG1-CG 4.25Å; V51-E55 PolarHBondContact O-N 3Å
52C89.8Confident96.6Very high0 Ų037.1 Ų37.10%019%0.192CC..Hα-helixtrans-49.7-50.1-178.1-53.30000114.6Y44 P45 T49 T54 E55 I56 W87 R128Y44-C52 HydrophobicContact CD2-CB 3.89Å; Y44-C52 HydrophobicContact CG-CB 4.36Å; P45-C52 VanDerWaalsContact CD-SG 3.55Å; T49-C52 PolarHBondContact OG1-SG 3.37Å; C52-T54 PolarHBondContact O-N 2.99Å; C52-E55 PolarHBondContact O-N 3.46Å; C52-I56 WeakPolarHBondContact O-CD1 3.15Å; C52-I56 VanDerWaalsContact O-CG1 3.31Å; C52-I56 WeakPolarHBondContact O-CG1 3.5Å; C52-I56 PolarHBondContact O-N 3.23Å; C52-I56 VanDerWaalsContact O-N 3.13Å; C52-W87 HydrophobicContact CB-CH2 3.88Å; C52-R128 PolarHBondContact SG-NH1 2.83Å
53P93.8Very high96.5Very high12 Ų1237.7 Ų37.78%0.07820%0.197CC..Hα-helixtrans-62.6-33.8179.923-31.9000112T49 F50 E55 I57 W87 L97T49-P53 WeakPolarHBondContact O-CD 3.41Å; T49-P53 VanDerWaalsContact O-CG 3.3Å; T49-P53 WeakPolarHBondContact O-CG 3.27Å; F50-P53 WeakPolarHBondContact O-CD 3.5Å; F50-P53 WeakPolarHBondContact O-CG 3.23Å; P53-E55 PolarHBondContact O-N 2.9Å; P53-I57 HydrophobicContact CB-CD1 4.39Å; P53-I57 WeakPolarHBondContact O-CB 3.5Å; P53-I57 VanDerWaalsContact O-CD1 3.31Å; P53-I57 WeakPolarHBondContact O-CD1 3.39Å; P53-I57 WeakPolarHBondContact O-CG1 3.39Å; P53-I57 PolarHBondContact O-N 2.97Å; P53-W87 HydrophobicContact CB-CH2 4.11Å; P53-W87 HydrophobicContact CB-CZ2 3.62Å; P53-W87 HydrophobicContact CG-CH2 4.44Å; P53-W87 HydrophobicContact CG-CZ2 3.87Å; P53-L97 HydrophobicContact CB-CD2 3.81Å
54T96.6Very high96.5Very high85 Ų8542.5 Ų42.552%0.52122%0.219SC..Hα-helixtrans-63.5-40.6178.974.60000112.1V51 C52 A58V51-T54 WeakPolarHBondContact O-CB 3.29Å; V51-T54 PolarHBondContact O-N 3.23Å; V51-T54 PolarHBondContact O-OG1 3.41Å; C52-T54 PolarHBondContact O-N 2.99Å; T54-A58 VanDerWaalsContact O-CB 3.25Å; T54-A58 WeakPolarHBondContact O-CB 3.38Å; T54-A58 PolarHBondContact O-N 3.37Å
55E97.4Very high96.5Very high7 Ų745.9 Ų45.93%0.03324%0.235CC..Hα-helixtrans-70.8-47.3179.3-62.4-175.1113.300111.4V51 C52 P53 I57 A58 F59 R128 G150 R151V51-E55 HydrophobicContact CG1-CG 4.25Å; V51-E55 PolarHBondContact O-N 3Å; C52-E55 PolarHBondContact O-N 3.46Å; P53-E55 PolarHBondContact O-N 2.9Å; E55-I57 PolarHBondContact O-N 2.84Å; E55-A58 PolarHBondContact O-N 2.82Å; E55-F59 WeakPolarHBondContact O-CD2 3.39Å; E55-F59 PolarHBondContact O-N 3.12Å; E55-R128 IonicContact OE2-CZ 2.76Å; E55-R128 IonicContact OE2-NH1 3.59Å; E55-R128 PolarHBondContact OE2-NH1 3.1Å; E55-G150 WeakPolarHBondContact OE1-CA 3.49Å; E55-R151 VanDerWaalsContact CD-NH2 3.3Å; E55-R151 WeakPolarHBondContact OE1-CB 3.47Å; E55-R151 IonicContact OE1-CZ 2.8Å; E55-R151 PolarHBondContact OE1-N 2.97Å; E55-R151 IonicContact OE1-NE 3.82Å; E55-R151 PolarHBondContact OE1-NE 3.33Å; E55-R151 IonicContact OE1-NH2 3.22Å; E55-R151 PolarHBondContact OE1-NH2 3.42Å; E55-R151 IonicContact OE2-CZ 3.6Å; E55-R151 IonicContact OE2-NE 3.9Å; E55-R151 IonicContact OE2-NH2 3.62Å; E55-R151 PolarHBondContact OE2-NH2 3.08Å
56I98.4Very high96.6Very high0 Ų045.5 Ų45.50%023%0.233CC..Hα-helixtrans-61.7-45.8-179.3-61.5162.5000110.1F42 Y44 C52 F59 S60 W87 L97 M100 I102 L104F42-I56 HydrophobicContact CE2-CG1 4.06Å; F42-I56 HydrophobicContact CZ-CG1 4.17Å; Y44-I56 HydrophobicContact CD1-CD1 3.78Å; Y44-I56 HydrophobicContact CD1-CG1 4.02Å; Y44-I56 HydrophobicContact CD2-CD1 3.99Å; Y44-I56 HydrophobicContact CE1-CD1 3.62Å; Y44-I56 HydrophobicContact CE1-CG1 4.13Å; Y44-I56 HydrophobicContact CE2-CD1 3.82Å; Y44-I56 HydrophobicContact CG-CD1 3.96Å; Y44-I56 HydrophobicContact CG-CG1 4.43Å; C52-I56 WeakPolarHBondContact O-CD1 3.15Å; C52-I56 VanDerWaalsContact O-CG1 3.31Å; C52-I56 WeakPolarHBondContact O-CG1 3.5Å; C52-I56 PolarHBondContact O-N 3.23Å; C52-I56 VanDerWaalsContact O-N 3.13Å; I56-F59 PolarHBondContact O-N 3.35Å; I56-S60 VanDerWaalsContact O-CB 3.23Å; I56-S60 WeakPolarHBondContact O-CB 3.45Å; I56-S60 PolarHBondContact O-N 3.41Å; I56-W87 HydrophobicContact CD1-CH2 3.83Å; I56-W87 HydrophobicContact CD1-CZ3 3.49Å; I56-W87 VanDerWaalsContact CD1-CZ3 3.49Å; I56-L97 HydrophobicContact CB-CD2 4.08Å; I56-L97 HydrophobicContact CD1-CD1 4.42Å; I56-L97 HydrophobicContact CD1-CD2 4.15Å; I56-L97 HydrophobicContact CG2-CD1 4.07Å; I56-L97 HydrophobicContact CG2-CD2 4.05Å; I56-M100 HydrophobicContact CG2-SD 3.74Å; I56-I102 HydrophobicContact CG2-CD1 4.33Å; I56-L104 HydrophobicContact CG2-CD2 3.98Å
57I98.4Very high96.6Very high29 Ų2949 Ų4915%0.14925%0.246CC..Hα-helixtrans-62.6-45.5177.1-68.9166.1000110.5P53 E55 F59 S60 D61 K92 L97 M100P53-I57 HydrophobicContact CB-CD1 4.39Å; P53-I57 WeakPolarHBondContact O-CB 3.5Å; P53-I57 VanDerWaalsContact O-CD1 3.31Å; P53-I57 WeakPolarHBondContact O-CD1 3.39Å; P53-I57 WeakPolarHBondContact O-CG1 3.39Å; P53-I57 PolarHBondContact O-N 2.97Å; E55-I57 PolarHBondContact O-N 2.84Å; I57-F59 VanDerWaalsContact C-N 3.35Å; I57-F59 PolarHBondContact O-N 3.01Å; I57-S60 PolarHBondContact O-N 2.76Å; I57-D61 VanDerWaalsContact CG2-OD2 3.3Å; I57-D61 WeakPolarHBondContact CG2-OD2 3.38Å; I57-D61 WeakPolarHBondContact O-CB 3.48Å; I57-D61 VanDerWaalsContact O-CG 3.29Å; I57-D61 PolarHBondContact O-N 3.31Å; I57-K92 HydrophobicContact CD1-CD 4.06Å; I57-K92 HydrophobicContact CD1-CG 4Å; I57-K92 HydrophobicContact CG2-CD 4.47Å; I57-L97 HydrophobicContact CG1-CD2 4.27Å; I57-M100 HydrophobicContact CG1-CE 4.28Å
58A98.5Very high96.6Very high38 Ų3856.9 Ų56.931%0.31428%0.279SS..Hα-helixtrans-62.1-40.5-179.100000112.6T54 E55 R62 V153T54-A58 VanDerWaalsContact O-CB 3.25Å; T54-A58 WeakPolarHBondContact O-CB 3.38Å; T54-A58 PolarHBondContact O-N 3.37Å; E55-A58 PolarHBondContact O-N 2.82Å; A58-R62 WeakPolarHBondContact O-CB 3.36Å; A58-R62 PolarHBondContact O-N 2.89Å; A58-V153 HydrophobicContact CB-CG2 3.79Å
59F98.8Very high96.6Very high2 Ų253.8 Ų53.81%0.00927%0.267CS..Hα-helixtrans-69-41173.1-84.9-68000112.5V40 F42 E55 I56 I57 R62 A63 F66 V73 I102 L130 V153 T156V40-F59 HydrophobicContact CG1-CE1 4.3Å; F42-F59 HydrophobicContact CD1-CD2 4.35Å; F42-F59 HydrophobicContact CE1-CB 4.36Å; F42-F59 HydrophobicContact CE1-CD2 4.02Å; F42-F59 HydrophobicContact CE1-CG 4.24Å; F42-F59 HydrophobicContact CE2-CD2 4.5Å; F42-F59 HydrophobicContact CZ-CD2 4.1Å; E55-F59 WeakPolarHBondContact O-CD2 3.39Å; E55-F59 PolarHBondContact O-N 3.12Å; I56-F59 PolarHBondContact O-N 3.35Å; I57-F59 VanDerWaalsContact C-N 3.35Å; I57-F59 PolarHBondContact O-N 3.01Å; F59-R62 CarbonylContact O-C 3.57Å; F59-R62 PolarHBondContact O-N 2.94Å; F59-A63 WeakPolarHBondContact O-CA 3.44Å; F59-A63 PolarHBondContact O-N 2.96Å; F59-F66 AromaticContact CD1-CE2 3.99Å; F59-F66 HydrophobicContact CD1-CE2 3.99Å; F59-F66 HydrophobicContact CD1-CZ 4.09Å; F59-F66 HydrophobicContact CE1-CE2 4.24Å; F59-F66 AromaticContact CE1-CZ 3.86Å; F59-F66 HydrophobicContact CE1-CZ 3.86Å; F59-V73 HydrophobicContact CB-CG1 4.04Å; F59-V73 HydrophobicContact CD1-CG1 3.87Å; F59-V73 HydrophobicContact CD1-CG2 4.47Å; F59-V73 HydrophobicContact CG-CG1 4.08Å; F59-I102 HydrophobicContact CB-CD1 4.14Å; F59-L130 HydrophobicContact CE2-CD1 4.25Å; F59-L130 HydrophobicContact CZ-CD1 3.72Å; F59-V153 HydrophobicContact CD1-CG1 4.11Å; F59-V153 HydrophobicContact CD1-CG2 4.03Å; F59-V153 HydrophobicContact CD2-CG2 4.06Å; F59-V153 HydrophobicContact CE1-CB 4.35Å; F59-V153 HydrophobicContact CE1-CG1 4.08Å; F59-V153 HydrophobicContact CE1-CG2 4.01Å; F59-V153 HydrophobicContact CE2-CG2 4.04Å; F59-V153 HydrophobicContact CG-CG2 4.05Å; F59-V153 HydrophobicContact CZ-CG2 4.01Å; F59-T156 HydrophobicContact CE1-CG2 3.98Å; F59-T156 HydrophobicContact CZ-CG2 4.19Å
60S98.6Very high96.8Very high0 Ų055.8 Ų55.80%028%0.277CS..Hα-helixtrans-63.2-47.9178.4177.30000112.1I56 I57 R62 A63 M100 N101I56-S60 VanDerWaalsContact O-CB 3.23Å; I56-S60 WeakPolarHBondContact O-CB 3.45Å; I56-S60 PolarHBondContact O-N 3.41Å; I57-S60 PolarHBondContact O-N 2.76Å; S60-R62 PolarHBondContact O-N 3.25Å; S60-A63 WeakPolarHBondContact O-CB 3.28Å; S60-A63 PolarHBondContact O-N 3.46Å; S60-M100 WeakPolarHBondContact OG-CA 3.32Å; S60-N101 WeakPolarHBondContact O-CB 3.39Å; S60-N101 PolarHBondContact O-ND2 3.25Å; S60-N101 PolarHBondContact OG-N 3.38Å
61D98.5Very high97.3Very high96 Ų9647 Ų4751%0.51324%0.239SC..Hα-helixtrans-65.1-25.8-178.8-68.9-8.1000111.2I57 K92I57-D61 VanDerWaalsContact CG2-OD2 3.3Å; I57-D61 WeakPolarHBondContact CG2-OD2 3.38Å; I57-D61 WeakPolarHBondContact O-CB 3.48Å; I57-D61 VanDerWaalsContact O-CG 3.29Å; I57-D61 PolarHBondContact O-N 3.31Å; D61-K92 IonicContact OD1-NZ 3.83Å; D61-K92 PolarHBondContact OD1-NZ 3.33Å; D61-K92 IonicContact OD2-NZ 2.78Å; D61-K92 PolarHBondContact OD2-NZ 3.23Å
62R98.6Very high97.8Very high58 Ų5847.5 Ų47.522%0.21924%0.238CC..THydrogen-bonded Turntrans-106.511.4178.9-63.2-178.562.5-172.70.9114.5A58 F59 S60 E64 E65 F66 V153 D154A58-R62 WeakPolarHBondContact O-CB 3.36Å; A58-R62 PolarHBondContact O-N 2.89Å; F59-R62 CarbonylContact O-C 3.57Å; F59-R62 PolarHBondContact O-N 2.94Å; S60-R62 PolarHBondContact O-N 3.25Å; R62-E64 PolarHBondContact O-N 3.48Å; R62-E64 VanDerWaalsContact O-N 3.13Å; R62-E65 WeakPolarHBondContact CB-OE1 3.41Å; R62-E65 VanDerWaalsContact CG-OE1 3.32Å; R62-E65 WeakPolarHBondContact CG-OE1 3.45Å; R62-E65 IonicContact CZ-OE1 3.05Å; R62-E65 IonicContact CZ-OE2 3.42Å; R62-E65 IonicContact NE-OE1 3.93Å; R62-E65 PolarHBondContact NE-OE1 3.21Å; R62-E65 IonicContact NE-OE2 3.02Å; R62-E65 PolarHBondContact NE-OE2 3.13Å; R62-E65 IonicContact NH2-OE1 2.76Å; R62-E65 IonicContact NH2-OE2 2.81Å; R62-E65 PolarHBondContact NH2-OE2 3.46Å; R62-E65 WeakPolarHBondContact O-CB 3.38Å; R62-E65 PolarHBondContact O-N 3.07Å; R62-F66 WeakPolarHBondContact O-CD2 3.44Å; R62-V153 HydrophobicContact CB-CG1 4.36Å; R62-D154 IonicContact CZ-OD1 3.31Å; R62-D154 VanDerWaalsContact CZ-OD1 3.28Å; R62-D154 IonicContact NH1-OD1 3.98Å; R62-D154 PolarHBondContact NH1-OD1 3.16Å; R62-D154 IonicContact NH1-OD2 2.71Å; R62-D154 IonicContact NH2-OD1 3.69Å; R62-D154 PolarHBondContact NH2-OD1 3.09Å
63A98.4Very high98.2Very high13 Ų1347.6 Ų47.611%0.10724%0.239CC..Hα-helixtrans-58.5-31.7-175.300000113F59 S60 E65 F66 K67 N101 I102F59-A63 WeakPolarHBondContact O-CA 3.44Å; F59-A63 PolarHBondContact O-N 2.96Å; S60-A63 WeakPolarHBondContact O-CB 3.28Å; S60-A63 PolarHBondContact O-N 3.46Å; A63-E65 VanDerWaalsContact C-N 3.29Å; A63-E65 PolarHBondContact O-N 3.38Å; A63-F66 PolarHBondContact O-N 2.87Å; A63-K67 PolarHBondContact O-N 3.48Å; A63-N101 HydrophobicContact CB-CB 3.88Å; A63-I102 HydrophobicContact CB-CG2 3.82Å
64E98.5Very high98.4Very high100 Ų10047 Ų4747%0.46724%0.235SC..Hα-helixtrans-66.3-26.4177.7-73-64.1141.700113.3R62 K67 K68R62-E64 PolarHBondContact O-N 3.48Å; R62-E64 VanDerWaalsContact O-N 3.13Å; E64-K67 WeakPolarHBondContact OE1-CD 3.49Å; E64-K67 IonicContact OE1-NZ 3.31Å; E64-K67 PolarHBondContact OE1-NZ 2.74Å; E64-K67 WeakPolarHBondContact OE2-CD 3.46Å; E64-K67 IonicContact OE2-NZ 3.45Å; E64-K68 VanDerWaalsContact O-CG 3.31Å; E64-K68 WeakPolarHBondContact O-CG 3.27Å; E64-K68 PolarHBondContact O-N 2.94Å; E64-K68 VanDerWaalsContact O-N 3.12Å
65E98.7Very high98.6Very high72 Ų7243 Ų4334%0.33621%0.21SC..Hα-helixtrans-66-41.7173.2-67.8173.7-117.400111.1R62 A63 L157R62-E65 WeakPolarHBondContact CB-OE1 3.41Å; R62-E65 VanDerWaalsContact CG-OE1 3.32Å; R62-E65 WeakPolarHBondContact CG-OE1 3.45Å; R62-E65 IonicContact CZ-OE1 3.05Å; R62-E65 IonicContact CZ-OE2 3.42Å; R62-E65 IonicContact NE-OE1 3.93Å; R62-E65 PolarHBondContact NE-OE1 3.21Å; R62-E65 IonicContact NE-OE2 3.02Å; R62-E65 PolarHBondContact NE-OE2 3.13Å; R62-E65 IonicContact NH2-OE1 2.76Å; R62-E65 IonicContact NH2-OE2 2.81Å; R62-E65 PolarHBondContact NH2-OE2 3.46Å; R62-E65 WeakPolarHBondContact O-CB 3.38Å; R62-E65 PolarHBondContact O-N 3.07Å; A63-E65 VanDerWaalsContact C-N 3.29Å; A63-E65 PolarHBondContact O-N 3.38Å; E65-L157 HydrophobicContact CB-CD1 4.32Å; E65-L157 HydrophobicContact CB-CD2 4.36Å; E65-L157 VanDerWaalsContact OE2-CD2 3.23Å; E65-L157 WeakPolarHBondContact OE2-CD2 2.97Å
66F98.8Very high98.6Very high0 Ų042.7 Ų42.70%021%0.209CC..Hα-helixtrans-69.1-41.5175.8-65.9-87.2000111.5V40 F59 R62 A63 K68 L69 N70 C71 V73 V153 T156 L157 V160V40-F66 HydrophobicContact CG2-CD1 4.19Å; V40-F66 HydrophobicContact CG2-CE1 4.09Å; F59-F66 AromaticContact CD1-CE2 3.99Å; F59-F66 HydrophobicContact CD1-CE2 3.99Å; F59-F66 HydrophobicContact CD1-CZ 4.09Å; F59-F66 HydrophobicContact CE1-CE2 4.24Å; F59-F66 AromaticContact CE1-CZ 3.86Å; F59-F66 HydrophobicContact CE1-CZ 3.86Å; R62-F66 WeakPolarHBondContact O-CD2 3.44Å; A63-F66 PolarHBondContact O-N 2.87Å; F66-K68 VanDerWaalsContact C-N 3.31Å; F66-K68 PolarHBondContact O-N 3.41Å; F66-L69 CarbonylContact O-C 3.45Å; F66-L69 WeakPolarHBondContact O-CA 3.46Å; F66-L69 WeakPolarHBondContact O-CB 3.48Å; F66-L69 PolarHBondContact O-N 2.92Å; F66-N70 PolarHBondContact O-N 2.83Å; F66-C71 CarbonylContact C-O 3.54Å; F66-C71 HydrophobicContact CB-CB 4.16Å; F66-C71 WeakPolarHBondContact O-CA 3.3Å; F66-C71 VanDerWaalsContact O-CB 3.32Å; F66-C71 WeakPolarHBondContact O-CB 3.38Å; F66-C71 PolarHBondContact O-N 3.19Å; F66-V73 HydrophobicContact CB-CG2 3.74Å; F66-V73 HydrophobicContact CD1-CG2 3.91Å; F66-V73 HydrophobicContact CD2-CG2 3.6Å; F66-V73 HydrophobicContact CE1-CG2 4.45Å; F66-V73 HydrophobicContact CE2-CG2 4.18Å; F66-V73 HydrophobicContact CG-CG2 3.45Å; F66-V73 VanDerWaalsContact CG-CG2 3.45Å; F66-V153 HydrophobicContact CE2-CG1 3.84Å; F66-V153 HydrophobicContact CZ-CG1 3.96Å; F66-T156 HydrophobicContact CE1-CG2 4.04Å; F66-T156 HydrophobicContact CZ-CG2 4.29Å; F66-L157 HydrophobicContact CD1-CD1 4.13Å; F66-L157 HydrophobicContact CE1-CB 4.26Å; F66-L157 HydrophobicContact CE1-CD1 3.98Å; F66-L157 HydrophobicContact CG-CD1 4.47Å; F66-L157 HydrophobicContact CZ-CB 4.1Å; F66-L157 HydrophobicContact CZ-CD1 4.21Å; F66-V160 HydrophobicContact CD1-CG2 4.5Å; F66-V160 HydrophobicContact CE1-CG2 4.4Å
67K98.4Very high98.6Very high132 Ų13242.7 Ų42.757%0.57421%0.209SC*.Hα-helixtrans-61-38.4179.1-172.4-179.7171.2-169.60112.7A63 E64 L69 N70 C71A63-K67 PolarHBondContact O-N 3.48Å; E64-K67 WeakPolarHBondContact OE1-CD 3.49Å; E64-K67 IonicContact OE1-NZ 3.31Å; E64-K67 PolarHBondContact OE1-NZ 2.74Å; E64-K67 WeakPolarHBondContact OE2-CD 3.46Å; E64-K67 IonicContact OE2-NZ 3.45Å; K67-L69 PolarHBondContact O-N 3.23Å; K67-N70 PolarHBondContact O-N 3.4Å; K67-C71 PolarHBondContact N-O 2.99Å
68K98.6Very high98.7Very high173 Ų17342.1 Ų42.175%0.75221%0.207SC*.Hα-helixtrans-60.6-25.7173.1-74.3171.1-174.4175.40113.1E64 F66 N70E64-K68 VanDerWaalsContact O-CG 3.31Å; E64-K68 WeakPolarHBondContact O-CG 3.27Å; E64-K68 PolarHBondContact O-N 2.94Å; E64-K68 VanDerWaalsContact O-N 3.12Å; F66-K68 VanDerWaalsContact C-N 3.31Å; F66-K68 PolarHBondContact O-N 3.41Å; K68-N70 VanDerWaalsContact C-N 3.31Å
69L98.4Very high98.7Very high42 Ų4241.6 Ų41.622%0.2220%0.199CC..THydrogen-bonded Turntrans-9114.1174.5-58.7175.9000112.5F66 K67 C71 L157 V160 Q161 Q164F66-L69 CarbonylContact O-C 3.45Å; F66-L69 WeakPolarHBondContact O-CA 3.46Å; F66-L69 WeakPolarHBondContact O-CB 3.48Å; F66-L69 PolarHBondContact O-N 2.92Å; K67-L69 PolarHBondContact O-N 3.23Å; L69-C71 HydrophobicContact CB-CB 4.48Å; L69-C71 PolarHBondContact O-N 3.26Å; L69-L157 HydrophobicContact CD1-CD1 3.57Å; L69-V160 HydrophobicContact CD1-CG1 4.14Å; L69-Q161 HydrophobicContact CD1-CG 3.64Å; L69-Q161 HydrophobicContact CD2-CG 4.42Å; L69-Q164 PolarHBondContact O-NE2 3.16Å; L69-Q164 PolarHBondContact O-OE1 3.02Å
70N98.7Very high98.7Very high84 Ų8443.8 Ų43.845%0.44922%0.215SC..THydrogen-bonded Turntrans52.740.5-172-169.842.4000112.3G36 K37 Y38 F66 K67 K68G36-N70 PolarHBondContact O-ND2 2.95Å; K37-N70 WeakPolarHBondContact CA-O 3.36Å; K37-N70 WeakPolarHBondContact CB-O 3.42Å; K37-N70 WeakPolarHBondContact CG-OD1 3.44Å; Y38-N70 PolarHBondContact N-O 3.2Å; F66-N70 PolarHBondContact O-N 2.83Å; K67-N70 PolarHBondContact O-N 3.4Å; K68-N70 VanDerWaalsContact C-N 3.31Å
71C98.8Very high98.7Very high6 Ų645.8 Ų45.84%0.04122%0.224CC..EExtended strand (participates in β ladder)trans-120.2132.2179.2-179.60000110.9Y38 F66 K67 L69 V160Y38-C71 CarbonylContact O-C 3.45Å; Y38-C71 VanDerWaalsContact O-CA 3.23Å; Y38-C71 WeakPolarHBondContact O-CA 3.43Å; F66-C71 CarbonylContact C-O 3.54Å; F66-C71 HydrophobicContact CB-CB 4.16Å; F66-C71 WeakPolarHBondContact O-CA 3.3Å; F66-C71 VanDerWaalsContact O-CB 3.32Å; F66-C71 WeakPolarHBondContact O-CB 3.38Å; F66-C71 PolarHBondContact O-N 3.19Å; K67-C71 PolarHBondContact N-O 2.99Å; L69-C71 HydrophobicContact CB-CB 4.48Å; L69-C71 PolarHBondContact O-N 3.26Å; C71-V160 HydrophobicContact CB-CG1 4.15Å
72Q98.6Very high98.7Very high48 Ų4847.5 Ų47.522%0.22423%0.227CC..EExtended strand (participates in β ladder)trans-95.1138.9172.2-179.166.752.600110.3Y34 Y38 V39 V40 I74Y34-Q72 HydrophobicContact CD1-CB 3.86Å; Y34-Q72 HydrophobicContact CD1-CG 3.74Å; Y34-Q72 HydrophobicContact CE1-CB 4.12Å; Y34-Q72 HydrophobicContact CE1-CG 3.47Å; Y34-Q72 VanDerWaalsContact CE1-CG 3.47Å; Y38-Q72 PolarHBondContact O-N 2.88Å; V39-Q72 CarbonylContact C-O 3.2Å; V39-Q72 WeakPolarHBondContact CA-O 3.15Å; V40-Q72 PolarHBondContact N-O 3.26Å; Q72-I74 HydrophobicContact CG-CD1 4.11Å; Q72-I74 HydrophobicContact CG-CG1 3.7Å
73V98.9Very high98.7Very high2 Ų246.3 Ų46.31%0.01223%0.228CC..EExtended strand (participates in β ladder)trans-105135.2168-175.80000109.6V40 F42 F59 F66 I102 P103V40-V73 HydrophobicContact CB-CG1 4.47Å; V40-V73 HydrophobicContact CB-CG2 4.24Å; V40-V73 HydrophobicContact CG1-CG1 4.35Å; V40-V73 CarbonylContact O-C 3.5Å; V40-V73 WeakPolarHBondContact O-CA 3.35Å; F42-V73 HydrophobicContact CD1-CG1 4.11Å; F42-V73 HydrophobicContact CE1-CG1 3.81Å; F59-V73 HydrophobicContact CB-CG1 4.04Å; F59-V73 HydrophobicContact CD1-CG1 3.87Å; F59-V73 HydrophobicContact CD1-CG2 4.47Å; F59-V73 HydrophobicContact CG-CG1 4.08Å; F66-V73 HydrophobicContact CB-CG2 3.74Å; F66-V73 HydrophobicContact CD1-CG2 3.91Å; F66-V73 HydrophobicContact CD2-CG2 3.6Å; F66-V73 HydrophobicContact CE1-CG2 4.45Å; F66-V73 HydrophobicContact CE2-CG2 4.18Å; F66-V73 HydrophobicContact CG-CG2 3.45Å; F66-V73 VanDerWaalsContact CG-CG2 3.45Å; V73-I102 HydrophobicContact CB-CG2 3.84Å; V73-I102 HydrophobicContact CG1-CD1 4.3Å; V73-I102 HydrophobicContact CG1-CG2 4.15Å; V73-P103 WeakPolarHBondContact O-CD 3.33Å
74I98.9Very high98.7Very high0 Ų045.7 Ų45.70%022%0.222CC..EExtended strand (participates in β ladder)trans-137.3124.2-178.1-52.7178.2000108.5Y34 V39 V40 F41 F42 Q72 P103 V105Y34-I74 HydrophobicContact CD2-CD1 3.84Å; Y34-I74 HydrophobicContact CE1-CD1 4.24Å; Y34-I74 HydrophobicContact CE2-CD1 3.4Å; Y34-I74 HydrophobicContact CG-CD1 4.4Å; V39-I74 HydrophobicContact CG1-CD1 3.8Å; V39-I74 HydrophobicContact CG1-CG1 4.22Å; V40-I74 PolarHBondContact O-N 3.38Å; F41-I74 WeakPolarHBondContact CA-O 3.34Å; F41-I74 HydrophobicContact CD2-CB 3.94Å; F41-I74 HydrophobicContact CD2-CG2 3.83Å; F41-I74 HydrophobicContact CE2-CG2 4Å; F42-I74 VanDerWaalsContact CD1-O 3.22Å; F42-I74 WeakPolarHBondContact CD1-O 3.23Å; F42-I74 PolarHBondContact N-O 2.93Å; Q72-I74 HydrophobicContact CG-CD1 4.11Å; Q72-I74 HydrophobicContact CG-CG1 3.7Å; I74-P103 HydrophobicContact CB-CG 4.3Å; I74-P103 HydrophobicContact CG1-CG 3.95Å; I74-P103 HydrophobicContact CG2-CG 4.14Å; I74-V105 HydrophobicContact CG2-CG2 3.63Å
75G98.8Very high98.7Very high0 Ų043 Ų430%021%0.211CC..EExtended strand (participates in β ladder)trans-93.8153.517200000111.6F42 P103 L104 V105F42-G75 CarbonylContact O-C 3.49Å; F42-G75 WeakPolarHBondContact O-CA 3.23Å; G75-P103 PolarHBondContact N-O 3.16Å; G75-L104 CarbonylContact O-C 3.55Å; G75-L104 WeakPolarHBondContact O-CA 3.43Å; G75-V105 PolarHBondContact O-N 3.47Å
76A98.9Very high98.7Very high1 Ų142 Ų421%0.00821%0.214CC..EExtended strand (participates in β ladder)trans-147.5148174.800000112.6F41 F42 F43 Y44 V105F41-A76 HydrophobicContact CE2-CB 3.65Å; F41-A76 HydrophobicContact CZ-CB 3.85Å; F42-A76 PolarHBondContact O-N 3.46Å; F43-A76 CarbonylContact C-O 3.37Å; F43-A76 VanDerWaalsContact CA-O 3.25Å; F43-A76 WeakPolarHBondContact CA-O 3.47Å; F43-A76 HydrophobicContact CD1-CB 3.91Å; F43-A76 HydrophobicContact CE1-CB 3.89Å; F43-A76 HydrophobicContact CG-CB 4.43Å; F43-A76 HydrophobicContact CZ-CB 4.41Å; Y44-A76 WeakPolarHBondContact CD1-O 3.32Å; Y44-A76 WeakPolarHBondContact CE1-O 3.41Å; Y44-A76 PolarHBondContact N-O 3.19Å; A76-V105 VanDerWaalsContact CA-O 3.3Å; A76-V105 WeakPolarHBondContact CA-O 3.43Å; A76-V105 HydrophobicContact CB-CB 3.96Å; A76-V105 HydrophobicContact CB-CG1 4.36Å
77S98.8Very high98.7Very high0 Ų042 Ų420%021%0.214CC..EExtended strand (participates in β ladder)trans-145.9-178.5162.981.40000110.5Y44 D79 H84 V105 D107Y44-S77 VanDerWaalsContact CE2-CB 3.45Å; Y44-S77 VanDerWaalsContact O-CB 3.25Å; Y44-S77 WeakPolarHBondContact O-CB 3.48Å; S77-D79 PolarHBondContact O-N 3.27Å; S77-D79 WeakPolarHBondContact OG-CB 3.33Å; S77-D79 PolarHBondContact OG-N 3.01Å; S77-D79 VanDerWaalsContact OG-N 3.08Å; S77-D79 PolarHBondContact OG-OD2 3.38Å; S77-H84 PolarHBondContact OG-CE1 2.88Å; S77-H84 VanDerWaalsContact OG-CE1 3.3Å; S77-V105 PolarHBondContact N-O 3.4Å; S77-D107 WeakPolarHBondContact O-CB 3.47Å; S77-D107 PolarHBondContact O-N 3.45Å
78V98.6Very high98.7Very high17 Ų1736.5 Ų36.510%0.10319%0.191CC..SBendtrans-79.3-0.9176.2-58.80000112.9L46 D107 P108 R110L46-V78 HydrophobicContact CD2-CG2 3.93Å; V78-D107 WeakPolarHBondContact CA-O 3.39Å; V78-P108 VanDerWaalsContact O-CA 3.29Å; V78-P108 WeakPolarHBondContact O-CA 3.39Å; V78-R110 HydrophobicContact CB-CG 4.26Å; V78-R110 HydrophobicContact CG1-CG 3.86Å
79D98.8Very high98.7Very high27 Ų2733.9 Ų33.914%0.14419%0.186CC..SBendtrans-75.8161-177.9-60.6-75.3000111.7L46 D47 S77 C83 S106L46-D79 WeakPolarHBondContact CA-OD2 3.4Å; D47-D79 HydrophobicContact CB-CB 4.37Å; D47-D79 PolarHBondContact N-OD2 3.14Å; S77-D79 PolarHBondContact O-N 3.27Å; S77-D79 WeakPolarHBondContact OG-CB 3.33Å; S77-D79 PolarHBondContact OG-N 3.01Å; S77-D79 VanDerWaalsContact OG-N 3.08Å; S77-D79 PolarHBondContact OG-OD2 3.38Å; D79-C83 HydrophobicContact CB-CB 4.04Å; D79-S106 WeakPolarHBondContact O-CA 3.47Å; D79-S106 WeakPolarHBondContact O-CB 3.22Å; D79-S106 PolarHBondContact O-OG 3.13Å
80S98.7Very high98.7Very high49 Ų4933.4 Ų33.434%0.34318%0.184SC..  trans-74.7152.3175.672.80000111.6F82 C83 H84 S106S80-F82 PolarHBondContact O-N 3.19Å; S80-F82 VanDerWaalsContact O-N 3.16Å; S80-C83 WeakPolarHBondContact O-CA 3.41Å; S80-C83 WeakPolarHBondContact O-CB 3.25Å; S80-C83 PolarHBondContact O-N 2.89Å; S80-C83 PolarHBondContact OG-N 3.5Å; S80-H84 PolarHBondContact O-N 3.49Å; S80-S106 VanDerWaalsContact C-OG 3.3Å; S80-S106 WeakPolarHBondContact CA-OG 3.46Å
81H98.7Very high98.6Very high42 Ų4232.5 Ų32.519%0.19418%0.183CC..Hα-helixtrans-59.8-25173.154.6-85.7000113T18 V20 F26 L85 S106T18-H81 HydrophobicContact CG2-CB 4.07Å; V20-H81 HydrophobicContact CG2-CB 4.14Å; V20-H81 VanDerWaalsContact CG2-O 3.26Å; V20-H81 WeakPolarHBondContact CG2-O 3.45Å; F26-H81 HydrophobicContact CD1-CB 4.24Å; F26-H81 AromaticContact CD1-CD2 3.94Å; F26-H81 AromaticContact CD2-CD2 3.83Å; F26-H81 HydrophobicContact CE1-CB 4.23Å; F26-H81 AromaticContact CE1-CD2 3.88Å; F26-H81 WeakPolarHBondContact CE1-O 3.44Å; F26-H81 AromaticContact CE2-CD2 3.79Å; F26-H81 AromaticContact CG-CD2 3.92Å; F26-H81 AromaticContact CZ-CD2 3.81Å; H81-L85 PolarHBondContact O-N 3.03Å; H81-L85 VanDerWaalsContact O-N 3.08Å; H81-S106 PolarHBondContact N-OG 2.81Å
82F98.8Very high98.5Very high132 Ų13236.4 Ų36.458%0.57920%0.199SC*.Hα-helixtrans-67.6-40.8170-59.4-70.6000112.3F26 S80 L85 A86F26-F82 AromaticContact CE2-CD1 3.95Å; F26-F82 HydrophobicContact CE2-CD1 3.95Å; F26-F82 AromaticContact CE2-CE1 3.75Å; F26-F82 HydrophobicContact CE2-CE1 3.75Å; F26-F82 AromaticContact CZ-CD1 3.91Å; F26-F82 HydrophobicContact CZ-CD1 3.91Å; F26-F82 HydrophobicContact CZ-CE1 4.2Å; S80-F82 PolarHBondContact O-N 3.19Å; S80-F82 VanDerWaalsContact O-N 3.16Å; F82-L85 PolarHBondContact O-N 2.98Å; F82-A86 PolarHBondContact O-N 3.45Å
83C98.6Very high98.4Very high33 Ų3344.3 Ų44.322%0.22323%0.233CC..Hα-helixtrans-61.1-47.9174.9-161.30000110.5D47 D79 S80 L85 A86 W87D47-C83 VanDerWaalsContact OD2-C 3.29Å; D47-C83 PolarHBondContact OD2-SG 3.24Å; D47-C83 VanDerWaalsContact OD2-SG 3.34Å; D79-C83 HydrophobicContact CB-CB 4.04Å; S80-C83 WeakPolarHBondContact O-CA 3.41Å; S80-C83 WeakPolarHBondContact O-CB 3.25Å; S80-C83 PolarHBondContact O-N 2.89Å; S80-C83 PolarHBondContact OG-N 3.5Å; C83-L85 PolarHBondContact O-N 3.27Å; C83-A86 WeakPolarHBondContact O-CB 3.16Å; C83-A86 PolarHBondContact O-N 2.56Å; C83-A86 VanDerWaalsContact O-N 3.17Å; C83-W87 PolarHBondContact O-N 2.81Å
84H98.8Very high98.2Very high0 Ų051.3 Ų51.30%027%0.266CS..Hα-helixtrans-55.8-47.9176.2-66.4-18.8000112.3V20 Y44 D47 S77 S80 A86 W87 I88 L104 V105V20-H84 HydrophobicContact CB-CB 4.41Å; V20-H84 HydrophobicContact CG2-CB 3.53Å; Y44-H84 PolarHBondContact OH-CE1 2.93Å; Y44-H84 PolarHBondContact OH-ND1 2.71Å; D47-H84 IonicContact OD1-CE1 3.46Å; D47-H84 IonicContact OD1-ND1 3.69Å; D47-H84 PolarHBondContact OD1-ND1 3.31Å; D47-H84 WeakPolarHBondContact OD2-CA 3.44Å; D47-H84 IonicContact OD2-CE1 2.89Å; D47-H84 IonicContact OD2-CG 2.68Å; D47-H84 PolarHBondContact OD2-N 3.25Å; D47-H84 IonicContact OD2-ND1 3.19Å; D47-H84 PolarHBondContact OD2-ND1 2.93Å; S77-H84 PolarHBondContact OG-CE1 2.88Å; S77-H84 VanDerWaalsContact OG-CE1 3.3Å; S80-H84 PolarHBondContact O-N 3.49Å; H84-A86 PolarHBondContact O-N 2.91Å; H84-W87 PolarHBondContact O-N 2.78Å; H84-I88 WeakPolarHBondContact O-CB 3.13Å; H84-I88 VanDerWaalsContact O-CG1 3.3Å; H84-I88 WeakPolarHBondContact O-CG1 3.31Å; H84-I88 PolarHBondContact O-N 2.81Å; H84-L104 HydrophobicContact CB-CB 4.45Å; H84-L104 HydrophobicContact CB-CD1 4.44Å; H84-V105 PolarHBondContact NE2-O 2.93Å
85L98.7Very high98Very high44 Ų4453.1 Ų53.123%0.2328%0.284CS..Hα-helixtrans-64-41.3179.2-179.562.3000111.7V20 F26 H81 F82 C83 W87 I88 N89V20-L85 HydrophobicContact CG1-CB 4.48Å; V20-L85 HydrophobicContact CG1-CD1 4.2Å; V20-L85 HydrophobicContact CG2-CB 4.38Å; F26-L85 HydrophobicContact CE1-CB 3.89Å; F26-L85 HydrophobicContact CE1-CD2 3.86Å; F26-L85 HydrophobicContact CE1-CG 4.43Å; F26-L85 HydrophobicContact CZ-CB 4.13Å; F26-L85 HydrophobicContact CZ-CD2 3.56Å; F26-L85 HydrophobicContact CZ-CG 4.48Å; H81-L85 PolarHBondContact O-N 3.03Å; H81-L85 VanDerWaalsContact O-N 3.08Å; F82-L85 PolarHBondContact O-N 2.98Å; C83-L85 PolarHBondContact O-N 3.27Å; L85-W87 VanDerWaalsContact C-N 3.28Å; L85-W87 PolarHBondContact O-N 3.32Å; L85-I88 PolarHBondContact O-N 3.04Å; L85-N89 WeakPolarHBondContact O-CB 3.31Å; L85-N89 VanDerWaalsContact O-CG 3.22Å; L85-N89 PolarHBondContact O-N 3.02Å; L85-N89 PolarHBondContact O-ND2 3.43Å; L85-N89 VanDerWaalsContact O-ND2 3.17Å
86A98.7Very high98Very high49 Ų4953.2 Ų53.241%0.40529%0.285SS..Hα-helixtrans-61-39.5174.400000111.7F48 F82 C83 H84 N89 T90F48-A86 HydrophobicContact CZ-CB 4.33Å; F82-A86 PolarHBondContact O-N 3.45Å; C83-A86 WeakPolarHBondContact O-CB 3.16Å; C83-A86 PolarHBondContact O-N 2.56Å; C83-A86 VanDerWaalsContact O-N 3.17Å; H84-A86 PolarHBondContact O-N 2.91Å; A86-N89 PolarHBondContact O-N 3.05Å; A86-T90 PolarHBondContact O-N 2.76Å; A86-T90 VanDerWaalsContact O-N 3.09Å; A86-T90 PolarHBondContact O-OG1 3.09Å
87W98.6Very high97.9Very high0 Ų053.1 Ų53.10%028%0.284CS..Hα-helixtrans-72.8-36.7180-160.528.4000113.1Y44 D47 F48 C52 P53 I56 C83 H84 L85 N89 T90 G95 L97Y44-W87 HydrophobicContact CD2-CZ3 4.46Å; Y44-W87 HydrophobicContact CE2-CH2 4.47Å; Y44-W87 AromaticContact CE2-CZ3 3.74Å; Y44-W87 HydrophobicContact CE2-CZ3 3.74Å; D47-W87 HydrophobicContact CB-CD2 4.06Å; D47-W87 HydrophobicContact CB-CE3 3.67Å; D47-W87 HydrophobicContact CB-CZ3 4.07Å; D47-W87 VanDerWaalsContact CG-CE3 3.4Å; D47-W87 VanDerWaalsContact OD1-CZ3 3.31Å; D47-W87 WeakPolarHBondContact OD1-CZ3 3.17Å; F48-W87 AromaticContact CD1-CD1 3.42Å; F48-W87 VanDerWaalsContact CD1-CD1 3.42Å; F48-W87 HydrophobicContact CD1-CG 4.17Å; F48-W87 AromaticContact CD1-NE1 3.83Å; F48-W87 HydrophobicContact CD2-CB 4.39Å; F48-W87 HydrophobicContact CD2-CG 4.22Å; F48-W87 HydrophobicContact CE1-CB 4.12Å; F48-W87 AromaticContact CE1-CD1 3.35Å; F48-W87 AromaticContact CE1-CG 3.97Å; F48-W87 HydrophobicContact CE1-CG 3.97Å; F48-W87 HydrophobicContact CE2-CB 3.71Å; F48-W87 AromaticContact CE2-CG 3.99Å; F48-W87 HydrophobicContact CE2-CG 3.99Å; F48-W87 AromaticContact CG-CD1 3.89Å; F48-W87 HydrophobicContact CG-CG 4.3Å; F48-W87 HydrophobicContact CZ-CB 3.56Å; F48-W87 AromaticContact CZ-CD1 3.73Å; F48-W87 AromaticContact CZ-CG 3.87Å; F48-W87 HydrophobicContact CZ-CG 3.87Å; F48-W87 VanDerWaalsContact N-CZ2 3.33Å; C52-W87 HydrophobicContact CB-CH2 3.88Å; P53-W87 HydrophobicContact CB-CH2 4.11Å; P53-W87 HydrophobicContact CB-CZ2 3.62Å; P53-W87 HydrophobicContact CG-CH2 4.44Å; P53-W87 HydrophobicContact CG-CZ2 3.87Å; I56-W87 HydrophobicContact CD1-CH2 3.83Å; I56-W87 HydrophobicContact CD1-CZ3 3.49Å; I56-W87 VanDerWaalsContact CD1-CZ3 3.49Å; C83-W87 PolarHBondContact O-N 2.81Å; H84-W87 PolarHBondContact O-N 2.78Å; L85-W87 VanDerWaalsContact C-N 3.28Å; L85-W87 PolarHBondContact O-N 3.32Å; W87-N89 VanDerWaalsContact C-N 3.32Å; W87-T90 WeakPolarHBondContact O-CB 3.1Å; W87-T90 PolarHBondContact O-N 2.97Å; W87-G95 PolarHBondContact NE1-O 2.64Å; W87-L97 HydrophobicContact CD2-CD1 3.89Å; W87-L97 HydrophobicContact CD2-CD2 4.15Å; W87-L97 HydrophobicContact CD2-CG 3.7Å; W87-L97 HydrophobicContact CE3-CD1 3.55Å; W87-L97 HydrophobicContact CE3-CD2 4.15Å; W87-L97 HydrophobicContact CE3-CG 3.84Å; W87-L97 HydrophobicContact CG-CD1 4.35Å; W87-L97 HydrophobicContact CG-CG 4.08Å; W87-L97 HydrophobicContact CH2-CD2 4.03Å; W87-L97 HydrophobicContact CZ2-CD2 4.03Å; W87-L97 HydrophobicContact CZ2-CG 4.48Å; W87-L97 HydrophobicContact CZ3-CD1 4.03Å; W87-L97 HydrophobicContact CZ3-CD2 4.07Å; W87-L97 HydrophobicContact CZ3-CG 4.27Å; W87-L97 PolarHBondContact O-N 3.03Å
88I98.5Very high97.9Very high18 Ų1853.5 Ų53.59%0.09229%0.288CS..Hα-helixtrans-58.6-44.5168.7-73.6167.4000110.7V20 H84 L85 T90 L97 G98 M100 L104V20-I88 HydrophobicContact CB-CD1 4.05Å; V20-I88 HydrophobicContact CG1-CD1 3.66Å; H84-I88 WeakPolarHBondContact O-CB 3.13Å; H84-I88 VanDerWaalsContact O-CG1 3.3Å; H84-I88 WeakPolarHBondContact O-CG1 3.31Å; H84-I88 PolarHBondContact O-N 2.81Å; L85-I88 PolarHBondContact O-N 3.04Å; I88-T90 PolarHBondContact O-N 3.42Å; I88-L97 HydrophobicContact CG1-CD1 4.12Å; I88-G98 CarbonylContact O-C 3.59Å; I88-G98 WeakPolarHBondContact O-CA 3.45Å; I88-G98 PolarHBondContact O-N 3.04Å; I88-G98 VanDerWaalsContact O-N 3.16Å; I88-M100 HydrophobicContact CD1-CG 4.3Å; I88-M100 HydrophobicContact CG1-CG 3.89Å; I88-L104 HydrophobicContact CD1-CD1 4.03Å; I88-L104 HydrophobicContact CG1-CD1 4.27Å
89N98.2Very high97.8Very high118 Ų11858.3 Ų58.363%0.63132%0.32SS*.Hα-helixtrans-73.3-11.4178.9-69.2-26.7000113.5L85 A86 W87L85-N89 WeakPolarHBondContact O-CB 3.31Å; L85-N89 VanDerWaalsContact O-CG 3.22Å; L85-N89 PolarHBondContact O-N 3.02Å; L85-N89 PolarHBondContact O-ND2 3.43Å; L85-N89 VanDerWaalsContact O-ND2 3.17Å; A86-N89 PolarHBondContact O-N 3.05Å; W87-N89 VanDerWaalsContact C-N 3.32Å
90T98.3Very high97.7Very high31 Ų3157.3 Ų57.319%0.1931%0.314CS..SBendtrans-80.4130.6175.6-57.80000109.7A86 W87 I88 Q94 G96 L97 G98A86-T90 PolarHBondContact O-N 2.76Å; A86-T90 VanDerWaalsContact O-N 3.09Å; A86-T90 PolarHBondContact O-OG1 3.09Å; W87-T90 WeakPolarHBondContact O-CB 3.1Å; W87-T90 PolarHBondContact O-N 2.97Å; I88-T90 PolarHBondContact O-N 3.42Å; T90-Q94 HydrophobicContact CG2-CB 4.14Å; T90-G96 CarbonylContact O-C 3.44Å; T90-G96 VanDerWaalsContact O-CA 3.31Å; T90-G96 WeakPolarHBondContact O-CA 3.22Å; T90-L97 PolarHBondContact O-N 2.85Å; T90-G98 PolarHBondContact O-N 3.28Å
91P97.6Very high97.7Very high65 Ų6559.3 Ų59.342%0.42232%0.321SS..  trans-61.7142.2178.9-25.134.6000113.3K93 Q94 G96P91-K93 PolarHBondContact O-N 3.45Å; P91-K93 VanDerWaalsContact O-N 3.09Å; P91-Q94 PolarHBondContact O-N 3.1Å; P91-G96 PolarHBondContact O-N 3.2Å; P91-G96 VanDerWaalsContact O-N 3.13Å
92K96.5Very high97.7Very high89 Ų8957.3 Ų57.339%0.38731%0.312SS..G310 helixtrans-50.1-37.9175.8-69.1-175.1177.7-176.50113.1I57 D61 Q94 G95 G96 L97I57-K92 HydrophobicContact CD1-CD 4.06Å; I57-K92 HydrophobicContact CD1-CG 4Å; I57-K92 HydrophobicContact CG2-CD 4.47Å; D61-K92 IonicContact OD1-NZ 3.83Å; D61-K92 PolarHBondContact OD1-NZ 3.33Å; D61-K92 IonicContact OD2-NZ 2.78Å; D61-K92 PolarHBondContact OD2-NZ 3.23Å; K92-Q94 PolarHBondContact O-N 3.13Å; K92-G95 PolarHBondContact O-N 2.86Å; K92-G95 VanDerWaalsContact O-N 3.1Å; K92-G96 WeakPolarHBondContact CA-O 3.23Å; K92-L97 WeakPolarHBondContact CE-O 3.33Å; K92-L97 WeakPolarHBondContact CG-O 3.22Å
93K95.9Very high97.7Very high214 Ų21451.1 Ų51.193%0.9329%0.285SS*.G310 helixtrans-64.9-17.5178.2-68.2-173.6178.9-1790114.4P91P91-K93 PolarHBondContact O-N 3.45Å; P91-K93 VanDerWaalsContact O-N 3.09Å
94Q95.8Very high97.7Very high149 Ų14949.6 Ų49.670%0.69627%0.274SS*.G310 helixtrans-105.213.6177.8-62.5177.65.700111.8T90 P91 K92 G96T90-Q94 HydrophobicContact CG2-CB 4.14Å; P91-Q94 PolarHBondContact O-N 3.1Å; K92-Q94 PolarHBondContact O-N 3.13Å; Q94-G96 VanDerWaalsContact C-N 3.35Å
95G94.8Very high97.7Very high38 Ų3849.6 Ų49.639%0.39227%0.274SS..THydrogen-bonded Turntrans81.412.5-175.700000114.3W87 K92W87-G95 PolarHBondContact NE1-O 2.64Å; K92-G95 PolarHBondContact O-N 2.86Å; K92-G95 VanDerWaalsContact O-N 3.1Å
96G97.5Very high97.7Very high1 Ų147.8 Ų47.81%0.0127%0.266CS..  trans-82.7-178.4171.200000113.8T90 P91 K92 Q94T90-G96 CarbonylContact O-C 3.44Å; T90-G96 VanDerWaalsContact O-CA 3.31Å; T90-G96 WeakPolarHBondContact O-CA 3.22Å; P91-G96 PolarHBondContact O-N 3.2Å; P91-G96 VanDerWaalsContact O-N 3.13Å; K92-G96 WeakPolarHBondContact CA-O 3.23Å; Q94-G96 VanDerWaalsContact C-N 3.35Å
97L98.1Very high97.7Very high0 Ų045.7 Ų45.70%025%0.248CC..  trans-94.7-35.4179.7-58.3178.9000112.8P53 I56 I57 W87 I88 T90 K92 M100 L104P53-L97 HydrophobicContact CB-CD2 3.81Å; I56-L97 HydrophobicContact CB-CD2 4.08Å; I56-L97 HydrophobicContact CD1-CD1 4.42Å; I56-L97 HydrophobicContact CD1-CD2 4.15Å; I56-L97 HydrophobicContact CG2-CD1 4.07Å; I56-L97 HydrophobicContact CG2-CD2 4.05Å; I57-L97 HydrophobicContact CG1-CD2 4.27Å; W87-L97 HydrophobicContact CD2-CD1 3.89Å; W87-L97 HydrophobicContact CD2-CD2 4.15Å; W87-L97 HydrophobicContact CD2-CG 3.7Å; W87-L97 HydrophobicContact CE3-CD1 3.55Å; W87-L97 HydrophobicContact CE3-CD2 4.15Å; W87-L97 HydrophobicContact CE3-CG 3.84Å; W87-L97 HydrophobicContact CG-CD1 4.35Å; W87-L97 HydrophobicContact CG-CG 4.08Å; W87-L97 HydrophobicContact CH2-CD2 4.03Å; W87-L97 HydrophobicContact CZ2-CD2 4.03Å; W87-L97 HydrophobicContact CZ2-CG 4.48Å; W87-L97 HydrophobicContact CZ3-CD1 4.03Å; W87-L97 HydrophobicContact CZ3-CD2 4.07Å; W87-L97 HydrophobicContact CZ3-CG 4.27Å; W87-L97 PolarHBondContact O-N 3.03Å; I88-L97 HydrophobicContact CG1-CD1 4.12Å; T90-L97 PolarHBondContact O-N 2.85Å; K92-L97 WeakPolarHBondContact CE-O 3.33Å; K92-L97 WeakPolarHBondContact CG-O 3.22Å; L97-M100 HydrophobicContact CB-CE 3.91Å; L97-M100 HydrophobicContact CB-CG 4.23Å; L97-M100 HydrophobicContact CB-SD 3.88Å; L97-M100 HydrophobicContact CD1-CG 4.42Å; L97-M100 HydrophobicContact CD1-SD 4.27Å; L97-M100 WeakPolarHBondContact O-CE 3.4Å; L97-L104 HydrophobicContact CD1-CD1 3.66Å
98G97.4Very high97.7Very high8 Ų849.4 Ų49.48%0.08227%0.272CS..  trans68-167.5-16500000112.7I88 T90 M100I88-G98 CarbonylContact O-C 3.59Å; I88-G98 WeakPolarHBondContact O-CA 3.45Å; I88-G98 PolarHBondContact O-N 3.04Å; I88-G98 VanDerWaalsContact O-N 3.16Å; T90-G98 PolarHBondContact O-N 3.28Å; G98-M100 PolarHBondContact O-N 2.78Å
99P96.4Very high97.7Very high118 Ų11856.8 Ų56.877%0.76630%0.303SS*.SBendtrans-57.7131.6178.6-24.133.9000112.3
100M97.9Very high97.7Very high6 Ų656.5 Ų56.53%0.0329%0.293CS..  trans-112.6144.8-175.9-67.6-689200112.2P22 I56 I57 S60 I88 L97 G98P22-M100 WeakPolarHBondContact CA-O 3.41Å; P22-M100 WeakPolarHBondContact CB-O 3.31Å; I56-M100 HydrophobicContact CG2-SD 3.74Å; I57-M100 HydrophobicContact CG1-CE 4.28Å; S60-M100 WeakPolarHBondContact OG-CA 3.32Å; I88-M100 HydrophobicContact CD1-CG 4.3Å; I88-M100 HydrophobicContact CG1-CG 3.89Å; L97-M100 HydrophobicContact CB-CE 3.91Å; L97-M100 HydrophobicContact CB-CG 4.23Å; L97-M100 HydrophobicContact CB-SD 3.88Å; L97-M100 HydrophobicContact CD1-CG 4.42Å; L97-M100 HydrophobicContact CD1-SD 4.27Å; L97-M100 WeakPolarHBondContact O-CE 3.4Å; G98-M100 PolarHBondContact O-N 2.78Å
101N98.4Very high97.7Very high90 Ų9058.2 Ų58.248%0.48130%0.304SS..SBendtrans-101.62176.6-60.9-44.4000113.1S60 A63S60-N101 WeakPolarHBondContact O-CB 3.39Å; S60-N101 PolarHBondContact O-ND2 3.25Å; S60-N101 PolarHBondContact OG-N 3.38Å; A63-N101 HydrophobicContact CB-CB 3.88Å
102I98.7Very high97.7Very high1 Ų155.5 Ų55.51%0.00529%0.286CS..SBendtrans-127.3146.7-178.660.4174.1000109.8F42 I56 F59 A63 V73F42-I102 HydrophobicContact CE1-CD1 3.98Å; F42-I102 HydrophobicContact CZ-CD1 4.06Å; I56-I102 HydrophobicContact CG2-CD1 4.33Å; F59-I102 HydrophobicContact CB-CD1 4.14Å; A63-I102 HydrophobicContact CB-CG2 3.82Å; V73-I102 HydrophobicContact CB-CG2 3.84Å; V73-I102 HydrophobicContact CG1-CD1 4.3Å; V73-I102 HydrophobicContact CG1-CG2 4.15Å
103P98.7Very high97.8Very high2 Ų251.3 Ų51.31%0.01327%0.268CS..  trans-69.8145.6171.829.2-35000111.7A19 V20 M21 I29 V73 I74 G75A19-P103 HydrophobicContact CB-CB 4.29Å; V20-P103 VanDerWaalsContact O-CA 3.31Å; V20-P103 WeakPolarHBondContact O-CA 3.39Å; M21-P103 HydrophobicContact CE-CB 4.41Å; M21-P103 HydrophobicContact SD-CB 3.99Å; I29-P103 HydrophobicContact CD1-CB 4.33Å; V73-P103 WeakPolarHBondContact O-CD 3.33Å; I74-P103 HydrophobicContact CB-CG 4.3Å; I74-P103 HydrophobicContact CG1-CG 3.95Å; I74-P103 HydrophobicContact CG2-CG 4.14Å; G75-P103 PolarHBondContact N-O 3.16Å
104L98.9Very high97.9Very high0 Ų045.9 Ų45.90%025%0.246CC..EExtended strand (participates in β ladder)trans-113.8110.8171.3-59.3-176.1000110.1A19 V20 Y44 I56 G75 H84 I88 L97A19-L104 CarbonylContact C-O 3.52Å; A19-L104 WeakPolarHBondContact CA-O 3.48Å; A19-L104 WeakPolarHBondContact CB-O 3.41Å; V20-L104 PolarHBondContact N-O 3.4Å; V20-L104 PolarHBondContact O-N 3.37Å; Y44-L104 HydrophobicContact CE1-CD2 4.47Å; I56-L104 HydrophobicContact CG2-CD2 3.98Å; G75-L104 CarbonylContact O-C 3.55Å; G75-L104 WeakPolarHBondContact O-CA 3.43Å; H84-L104 HydrophobicContact CB-CB 4.45Å; H84-L104 HydrophobicContact CB-CD1 4.44Å; I88-L104 HydrophobicContact CD1-CD1 4.03Å; I88-L104 HydrophobicContact CG1-CD1 4.27Å; L97-L104 HydrophobicContact CD1-CD1 3.66Å
105V98.9Very high98Very high0 Ų041.5 Ų41.50%023%0.227CC..EExtended strand (participates in β ladder)trans-82.3131.6-179.7170.80000110.9F15 A17 A19 I29 I74 G75 A76 S77 H84 I112F15-V105 HydrophobicContact CE2-CG2 4.21Å; A17-V105 HydrophobicContact CB-CG1 3.76Å; A19-V105 HydrophobicContact CB-CG2 4.04Å; I29-V105 HydrophobicContact CD1-CG2 3.72Å; I29-V105 HydrophobicContact CG1-CG2 4.21Å; I74-V105 HydrophobicContact CG2-CG2 3.63Å; G75-V105 PolarHBondContact O-N 3.47Å; A76-V105 VanDerWaalsContact CA-O 3.3Å; A76-V105 WeakPolarHBondContact CA-O 3.43Å; A76-V105 HydrophobicContact CB-CB 3.96Å; A76-V105 HydrophobicContact CB-CG1 4.36Å; S77-V105 PolarHBondContact N-O 3.4Å; H84-V105 PolarHBondContact NE2-O 2.93Å; V105-I112 HydrophobicContact CG1-CD1 3.99Å
106S98.9Very high98.2Very high7 Ų740 Ų405%0.04921%0.209CC..EExtended strand (participates in β ladder)trans-93.2122.3176.3-178.90000111.5T18 D79 S80 H81 P108T18-S106 WeakPolarHBondContact O-CB 3.41Å; T18-S106 PolarHBondContact O-N 2.87Å; D79-S106 WeakPolarHBondContact O-CA 3.47Å; D79-S106 WeakPolarHBondContact O-CB 3.22Å; D79-S106 PolarHBondContact O-OG 3.13Å; S80-S106 VanDerWaalsContact C-OG 3.3Å; S80-S106 WeakPolarHBondContact CA-OG 3.46Å; H81-S106 PolarHBondContact N-OG 2.81Å; S106-P108 WeakPolarHBondContact O-CD 3.49Å; S106-P108 WeakPolarHBondContact OG-CD 3.5Å
107D98.8Very high98.2Very high4 Ų440.4 Ų40.42%0.02121%0.214CC..  trans-121.559.3177-174.528.7000113.1S77 V78 K109 R110 T111 I112 A113S77-D107 WeakPolarHBondContact O-CB 3.47Å; S77-D107 PolarHBondContact O-N 3.45Å; V78-D107 WeakPolarHBondContact CA-O 3.39Å; D107-K109 PolarHBondContact O-N 2.76Å; D107-K109 VanDerWaalsContact O-N 3.15Å; D107-R110 WeakPolarHBondContact O-CA 3.39Å; D107-R110 PolarHBondContact O-N 3.47Å; D107-R110 PolarHBondContact OD1-N 3.4Å; D107-R110 VanDerWaalsContact OD1-N 3.17Å; D107-R110 VanDerWaalsContact OD2-CA 3.25Å; D107-R110 WeakPolarHBondContact OD2-CA 3.48Å; D107-T111 PolarHBondContact OD1-N 2.84Å; D107-T111 PolarHBondContact OD1-OG1 3.09Å; D107-T111 PolarHBondContact OD2-N 2.86Å; D107-I112 HydrophobicContact CB-CB 4.31Å; D107-I112 HydrophobicContact CB-CD1 4.12Å; D107-I112 HydrophobicContact CB-CG1 4.27Å; D107-I112 PolarHBondContact OD1-N 2.84Å; D107-I112 WeakPolarHBondContact OD2-CA 3.45Å; D107-I112 WeakPolarHBondContact OD2-CB 3.38Å; D107-I112 PolarHBondContact OD2-N 3.35Å; D107-A113 PolarHBondContact OD2-N 2.8Å
108P98.4Very high98.2Very high79 Ų7940.5 Ų40.551%0.51321%0.214SC..THydrogen-bonded Turntrans-65.9-22.1-176.627.9-35.8000113V78 S106 R110V78-P108 VanDerWaalsContact O-CA 3.29Å; V78-P108 WeakPolarHBondContact O-CA 3.39Å; S106-P108 WeakPolarHBondContact O-CD 3.49Å; S106-P108 WeakPolarHBondContact OG-CD 3.5Å; P108-R110 VanDerWaalsContact C-N 3.27Å
109K97.8Very high98.2Very high173 Ų17341 Ų4175%0.75222%0.215SC*.THydrogen-bonded Turntrans-81.1-9.3174.3-64.5-176.6-179.3177.40112.7D107 T111D107-K109 PolarHBondContact O-N 2.76Å; D107-K109 VanDerWaalsContact O-N 3.15Å; K109-T111 HydrophobicContact CB-CG2 4.04Å; K109-T111 PolarHBondContact O-N 2.89Å; K109-T111 VanDerWaalsContact O-N 3.08Å
110R97.9Very high98.3Very high111 Ų11136.7 Ų36.742%0.41918%0.184SC..  trans61.413.4179.1-51.5170.5-176.3171.4-2.7113.4V78 D107 P108 Q114 L119 G124V78-R110 HydrophobicContact CB-CG 4.26Å; V78-R110 HydrophobicContact CG1-CG 3.86Å; D107-R110 WeakPolarHBondContact O-CA 3.39Å; D107-R110 PolarHBondContact O-N 3.47Å; D107-R110 PolarHBondContact OD1-N 3.4Å; D107-R110 VanDerWaalsContact OD1-N 3.17Å; D107-R110 VanDerWaalsContact OD2-CA 3.25Å; D107-R110 WeakPolarHBondContact OD2-CA 3.48Å; P108-R110 VanDerWaalsContact C-N 3.27Å; R110-Q114 WeakPolarHBondContact O-CB 3.39Å; R110-Q114 PolarHBondContact O-N 3.09Å; R110-L119 HydrophobicContact CB-CD1 3.95Å; R110-L119 HydrophobicContact CB-CD2 4.1Å; R110-L119 HydrophobicContact CG-CD1 4.29Å; R110-G124 PolarHBondContact NE-O 3.3Å; R110-G124 VanDerWaalsContact NE-O 3.16Å
111T97.7Very high98.1Very high67 Ų6739.9 Ų39.941%0.41121%0.212SC..Hα-helixtrans-73.1-38-175.144.40000110.4D107 K109 Q114 D115D107-T111 PolarHBondContact OD1-N 2.84Å; D107-T111 PolarHBondContact OD1-OG1 3.09Å; D107-T111 PolarHBondContact OD2-N 2.86Å; K109-T111 HydrophobicContact CB-CG2 4.04Å; K109-T111 PolarHBondContact O-N 2.89Å; K109-T111 VanDerWaalsContact O-N 3.08Å; T111-Q114 PolarHBondContact O-N 3.44Å; T111-D115 WeakPolarHBondContact O-CB 3.37Å; T111-D115 PolarHBondContact O-N 2.96Å
112I98.5Very high98Very high9 Ų941.8 Ų41.85%0.04622%0.222CC..Hα-helixtrans-71.7-46.1180-44.9175.8000109.4F15 A17 F41 F43 V105 D107 Q114 D115 Y116F15-I112 HydrophobicContact CB-CD1 3.85Å; F15-I112 HydrophobicContact CB-CG1 4Å; F15-I112 HydrophobicContact CB-CG2 3.95Å; F15-I112 HydrophobicContact CD1-CG2 4.18Å; F15-I112 HydrophobicContact CD2-CD1 4.25Å; F15-I112 HydrophobicContact CG-CD1 4.16Å; F15-I112 HydrophobicContact CG-CG2 4.2Å; A17-I112 HydrophobicContact CB-CD1 3.78Å; F41-I112 HydrophobicContact CE1-CG2 4.04Å; F41-I112 HydrophobicContact CZ-CG2 4.02Å; F43-I112 HydrophobicContact CE1-CG2 4.47Å; F43-I112 HydrophobicContact CZ-CB 4.23Å; F43-I112 HydrophobicContact CZ-CG2 3.78Å; V105-I112 HydrophobicContact CG1-CD1 3.99Å; D107-I112 HydrophobicContact CB-CB 4.31Å; D107-I112 HydrophobicContact CB-CD1 4.12Å; D107-I112 HydrophobicContact CB-CG1 4.27Å; D107-I112 PolarHBondContact OD1-N 2.84Å; D107-I112 WeakPolarHBondContact OD2-CA 3.45Å; D107-I112 WeakPolarHBondContact OD2-CB 3.38Å; D107-I112 PolarHBondContact OD2-N 3.35Å; I112-Q114 PolarHBondContact O-N 2.81Å; I112-D115 PolarHBondContact O-N 3.13Å; I112-Y116 HydrophobicContact CG2-CD2 3.82Å; I112-Y116 HydrophobicContact CG2-CE2 3.91Å; I112-Y116 WeakPolarHBondContact O-CB 3.36Å; I112-Y116 VanDerWaalsContact O-CD2 3.29Å; I112-Y116 WeakPolarHBondContact O-CD2 3.3Å; I112-Y116 PolarHBondContact O-N 2.78Å
113A98.4Very high97.9Very high0 Ų046.9 Ų46.90%025%0.246CC..Hα-helixtrans-59.3-36.917500000112.1F43 D107 G117 V118 L119F43-A113 HydrophobicContact CD1-CB 4.19Å; F43-A113 HydrophobicContact CE1-CB 3.83Å; D107-A113 PolarHBondContact OD2-N 2.8Å; A113-G117 PolarHBondContact O-N 3.41Å; A113-G117 VanDerWaalsContact O-N 3.16Å; A113-V118 HydrophobicContact CB-CG2 4.21Å; A113-V118 WeakPolarHBondContact O-CG2 3.41Å; A113-V118 PolarHBondContact O-N 3.22Å; A113-L119 HydrophobicContact CB-CB 4.14Å; A113-L119 HydrophobicContact CB-CD1 4.47Å; A113-L119 PolarHBondContact O-N 3.23Å; A113-L119 VanDerWaalsContact O-N 3.15Å
114Q98.1Very high97.8Very high101 Ų10147 Ų4747%0.47225%0.247SC..Hα-helixtrans-67.5-48.4174.6-177.2172.30.200112G4 R110 T111 I112 Y116 G117 L119G4-Q114 WeakPolarHBondContact CA-O 3.46Å; R110-Q114 WeakPolarHBondContact O-CB 3.39Å; R110-Q114 PolarHBondContact O-N 3.09Å; T111-Q114 PolarHBondContact O-N 3.44Å; I112-Q114 PolarHBondContact O-N 2.81Å; Q114-Y116 VanDerWaalsContact C-N 3.26Å; Q114-Y116 PolarHBondContact O-N 3.09Å; Q114-G117 WeakPolarHBondContact O-CA 3.47Å; Q114-G117 PolarHBondContact O-N 3.39Å; Q114-L119 HydrophobicContact CB-CB 4.46Å; Q114-L119 HydrophobicContact CB-CD2 4.04Å
115D98.1Very high97.7Very high56 Ų5647.8 Ų47.830%0.29925%0.251SS..Hα-helixtrans-61.3-35.3178.6-81.5-30.9000112.3N5 A6 P13 T111 I112 G117N5-D115 WeakPolarHBondContact CA-O 3.1Å; N5-D115 PolarHBondContact N-O 2.91Å; N5-D115 PolarHBondContact ND2-OD1 2.83Å; A6-D115 PolarHBondContact N-O 3.32Å; P13-D115 HydrophobicContact CB-CB 4.01Å; T111-D115 WeakPolarHBondContact O-CB 3.37Å; T111-D115 PolarHBondContact O-N 2.96Å; I112-D115 PolarHBondContact O-N 3.13Å; D115-G117 VanDerWaalsContact C-N 3.28Å; D115-G117 PolarHBondContact O-N 3.09Å
116Y98.5Very high97.7Very high7 Ų747.8 Ų47.83%0.02725%0.251CS..THydrogen-bonded Turntrans-82.3-2.7174.7-80.7-101.5000113.5P13 F15 F41 F43 I112 Q114 V118 F131P13-Y116 HydrophobicContact CB-CD2 4.14Å; P13-Y116 HydrophobicContact CB-CE2 3.78Å; P13-Y116 HydrophobicContact CG-CD2 4.35Å; P13-Y116 HydrophobicContact CG-CE2 4.23Å; P13-Y116 VanDerWaalsContact O-CE2 3.26Å; P13-Y116 WeakPolarHBondContact O-CE2 3.4Å; P13-Y116 VanDerWaalsContact O-CZ 3.32Å; P13-Y116 PolarHBondContact O-OH 2.76Å; F15-Y116 HydrophobicContact CD1-CE2 4.41Å; F41-Y116 HydrophobicContact CD1-CD1 4.1Å; F41-Y116 AromaticContact CD1-CE1 3.59Å; F41-Y116 HydrophobicContact CD1-CE1 3.59Å; F41-Y116 HydrophobicContact CD1-CE2 4.26Å; F41-Y116 AromaticContact CD1-CZ 3.68Å; F41-Y116 HydrophobicContact CE1-CD1 4.24Å; F41-Y116 HydrophobicContact CE1-CD2 4.12Å; F41-Y116 AromaticContact CE1-CE1 3.95Å; F41-Y116 HydrophobicContact CE1-CE1 3.95Å; F41-Y116 AromaticContact CE1-CE2 3.82Å; F41-Y116 HydrophobicContact CE1-CE2 3.82Å; F41-Y116 HydrophobicContact CE1-CG 4.31Å; F41-Y116 AromaticContact CE1-CZ 3.73Å; F43-Y116 HydrophobicContact CE2-CD1 4.29Å; F43-Y116 HydrophobicContact CE2-CD2 4.36Å; F43-Y116 AromaticContact CE2-CG 3.91Å; F43-Y116 HydrophobicContact CE2-CG 3.91Å; F43-Y116 HydrophobicContact CZ-CD2 4.4Å; F43-Y116 HydrophobicContact CZ-CG 4.34Å; I112-Y116 HydrophobicContact CG2-CD2 3.82Å; I112-Y116 HydrophobicContact CG2-CE2 3.91Å; I112-Y116 WeakPolarHBondContact O-CB 3.36Å; I112-Y116 VanDerWaalsContact O-CD2 3.29Å; I112-Y116 WeakPolarHBondContact O-CD2 3.3Å; I112-Y116 PolarHBondContact O-N 2.78Å; Q114-Y116 VanDerWaalsContact C-N 3.26Å; Q114-Y116 PolarHBondContact O-N 3.09Å; Y116-V118 VanDerWaalsContact C-N 3.33Å; Y116-V118 PolarHBondContact O-N 2.92Å; Y116-F131 AromaticContact CD1-CD1 3.73Å; Y116-F131 HydrophobicContact CD1-CD1 3.73Å; Y116-F131 AromaticContact CD1-CD2 3.61Å; Y116-F131 HydrophobicContact CD1-CD2 3.61Å; Y116-F131 AromaticContact CD1-CE1 3.74Å; Y116-F131 HydrophobicContact CD1-CE1 3.74Å; Y116-F131 AromaticContact CD1-CE2 3.64Å; Y116-F131 HydrophobicContact CD1-CE2 3.64Å; Y116-F131 AromaticContact CD1-CG 3.67Å; Y116-F131 HydrophobicContact CD1-CG 3.67Å; Y116-F131 AromaticContact CD1-CZ 3.71Å; Y116-F131 HydrophobicContact CD1-CZ 3.71Å; Y116-F131 HydrophobicContact CE1-CB 4.35Å; Y116-F131 HydrophobicContact CE1-CD1 4.21Å; Y116-F131 HydrophobicContact CE1-CD2 4.17Å; Y116-F131 AromaticContact CE1-CG 3.98Å; Y116-F131 HydrophobicContact CE1-CG 3.98Å; Y116-F131 HydrophobicContact CG-CE2 4.23Å; Y116-F131 HydrophobicContact CG-CZ 4.25Å; Y116-F131 WeakPolarHBondContact O-CZ 3.47Å
117G97.9Very high97.6Very high10 Ų1049.7 Ų49.710%0.10326%0.259CS..THydrogen-bonded Turntrans74.517.5174.100000115.1A113 Q114 D115A113-G117 PolarHBondContact O-N 3.41Å; A113-G117 VanDerWaalsContact O-N 3.16Å; Q114-G117 WeakPolarHBondContact O-CA 3.47Å; Q114-G117 PolarHBondContact O-N 3.39Å; D115-G117 VanDerWaalsContact C-N 3.28Å; D115-G117 PolarHBondContact O-N 3.09Å
118V98.3Very high97.6Very high1 Ų150 Ų501%0.00626%0.259CS..  trans-110.1-1.5-173.8-64.90000113.3F43 A113 Y116 K120 S126 F127 F131 V144F43-V118 HydrophobicContact CB-CG2 4.22Å; F43-V118 HydrophobicContact CD1-CG2 4.18Å; F43-V118 HydrophobicContact CD2-CG2 3.75Å; F43-V118 HydrophobicContact CE1-CG2 4.49Å; F43-V118 HydrophobicContact CE2-CG2 4.08Å; F43-V118 HydrophobicContact CG-CG2 3.78Å; F43-V118 HydrophobicContact CZ-CG2 4.43Å; A113-V118 HydrophobicContact CB-CG2 4.21Å; A113-V118 WeakPolarHBondContact O-CG2 3.41Å; A113-V118 PolarHBondContact O-N 3.22Å; Y116-V118 VanDerWaalsContact C-N 3.33Å; Y116-V118 PolarHBondContact O-N 2.92Å; V118-K120 PolarHBondContact O-N 3.18Å; V118-S126 CarbonylContact O-C 3.55Å; V118-S126 WeakPolarHBondContact O-CA 3.34Å; V118-F127 PolarHBondContact O-N 2.87Å; V118-F131 HydrophobicContact CG1-CE2 3.98Å; V118-F131 HydrophobicContact CG1-CZ 3.64Å; V118-V144 HydrophobicContact CG1-CG2 4.2Å
119L98.3Very high97.6Very high19 Ų1946.2 Ų46.210%0.09924%0.235CC..EExtended strand (participates in β ladder)trans-65.7119.1175-179.263.3000111R110 A113 Q114 A121 I125R110-L119 HydrophobicContact CB-CD1 3.95Å; R110-L119 HydrophobicContact CB-CD2 4.1Å; R110-L119 HydrophobicContact CG-CD1 4.29Å; A113-L119 HydrophobicContact CB-CB 4.14Å; A113-L119 HydrophobicContact CB-CD1 4.47Å; A113-L119 PolarHBondContact O-N 3.23Å; A113-L119 VanDerWaalsContact O-N 3.15Å; Q114-L119 HydrophobicContact CB-CB 4.46Å; Q114-L119 HydrophobicContact CB-CD2 4.04Å; L119-A121 HydrophobicContact CG-CB 4.43Å; L119-A121 PolarHBondContact O-N 2.76Å; L119-I125 WeakPolarHBondContact CD1-O 3.31Å
120K97.1Very high97.7Very high27 Ų2738.1 Ų38.112%0.11720%0.2CC..EExtended strand (participates in β ladder)trans-83.483.7165.2-174.5172.5-165.1-57.50108.3V118 D122 E123 G124 I125 F127 L147V118-K120 PolarHBondContact O-N 3.18Å; K120-D122 VanDerWaalsContact C-N 3.27Å; K120-D122 WeakPolarHBondContact CG-OD1 3.4Å; K120-D122 IonicContact NZ-OD1 2.78Å; K120-D122 PolarHBondContact NZ-OD1 2.9Å; K120-D122 IonicContact NZ-OD2 3.73Å; K120-D122 PolarHBondContact NZ-OD2 3.31Å; K120-D122 PolarHBondContact O-N 3.11Å; K120-E123 HydrophobicContact CD-CB 4.3Å; K120-E123 HydrophobicContact CD-CG 4.38Å; K120-E123 VanDerWaalsContact CE-OE1 3.32Å; K120-E123 WeakPolarHBondContact CE-OE1 3.28Å; K120-E123 HydrophobicContact CG-CB 4.28Å; K120-E123 IonicContact NZ-OE1 2.86Å; K120-E123 PolarHBondContact NZ-OE1 2.83Å; K120-E123 IonicContact NZ-OE2 2.7Å; K120-E123 PolarHBondContact O-N 3.31Å; K120-E123 VanDerWaalsContact O-N 3.1Å; K120-G124 PolarHBondContact O-N 3.09Å; K120-I125 WeakPolarHBondContact CA-O 3.47Å; K120-I125 HydrophobicContact CB-CG1 4.09Å; K120-I125 WeakPolarHBondContact CB-O 3.31Å; K120-I125 HydrophobicContact CD-CG1 4.42Å; K120-I125 PolarHBondContact N-O 3.04Å; K120-F127 HydrophobicContact CB-CD2 4.09Å; K120-F127 HydrophobicContact CB-CE2 3.75Å; K120-F127 HydrophobicContact CB-CZ 4.04Å; K120-F127 HydrophobicContact CD-CE1 3.99Å; K120-F127 HydrophobicContact CD-CE2 4.42Å; K120-F127 HydrophobicContact CD-CZ 3.82Å; K120-F127 HydrophobicContact CG-CE2 4.06Å; K120-F127 HydrophobicContact CG-CZ 3.89Å; K120-L147 HydrophobicContact CD-CD1 4.38Å
121A94.9Very high97.7Very high74 Ų7432.8 Ų32.861%0.61218%0.18SC*.THydrogen-bonded Turntrans-61.4-30.5-166.200000114.6L119 E123L119-A121 HydrophobicContact CG-CB 4.43Å; L119-A121 PolarHBondContact O-N 2.76Å; A121-E123 VanDerWaalsContact C-N 3.3Å; A121-E123 PolarHBondContact O-N 3.01Å
122D95.6Very high97.8Very high130 Ų13029.6 Ų29.670%0.69516%0.16SC*.THydrogen-bonded Turntrans-70.2-24.417860.3-34.9000113.3K120K120-D122 VanDerWaalsContact C-N 3.27Å; K120-D122 WeakPolarHBondContact CG-OD1 3.4Å; K120-D122 IonicContact NZ-OD1 2.78Å; K120-D122 PolarHBondContact NZ-OD1 2.9Å; K120-D122 IonicContact NZ-OD2 3.73Å; K120-D122 PolarHBondContact NZ-OD2 3.31Å; K120-D122 PolarHBondContact O-N 3.11Å
123E96.2Very high97.8Very high107 Ų10729.2 Ų29.250%0.516%0.158SC..THydrogen-bonded Turntrans-109-11.7175.7-75.3178-147.400113.3K120 A121 I125K120-E123 HydrophobicContact CD-CB 4.3Å; K120-E123 HydrophobicContact CD-CG 4.38Å; K120-E123 VanDerWaalsContact CE-OE1 3.32Å; K120-E123 WeakPolarHBondContact CE-OE1 3.28Å; K120-E123 HydrophobicContact CG-CB 4.28Å; K120-E123 IonicContact NZ-OE1 2.86Å; K120-E123 PolarHBondContact NZ-OE1 2.83Å; K120-E123 IonicContact NZ-OE2 2.7Å; K120-E123 PolarHBondContact O-N 3.31Å; K120-E123 VanDerWaalsContact O-N 3.1Å; A121-E123 VanDerWaalsContact C-N 3.3Å; A121-E123 PolarHBondContact O-N 3.01Å; E123-I125 VanDerWaalsContact C-N 3.27Å; E123-I125 HydrophobicContact CB-CD1 4.15Å; E123-I125 HydrophobicContact CB-CG1 3.93Å; E123-I125 PolarHBondContact O-N 3.17Å; E123-I125 VanDerWaalsContact OE2-CD1 3.24Å; E123-I125 WeakPolarHBondContact OE2-CD1 3.4Å
124G96.8Very high97.8Very high4 Ų429.6 Ų29.64%0.04116%0.16CC..THydrogen-bonded Turntrans70.721.7-179.600000114.4R110 K120R110-G124 PolarHBondContact NE-O 3.3Å; R110-G124 VanDerWaalsContact NE-O 3.16Å; K120-G124 PolarHBondContact O-N 3.09Å
125I97.8Very high97.9Very high17 Ų1727.5 Ų27.59%0.08715%0.152CC..EExtended strand (participates in β ladder)trans-119.9174.7179.667.5179.1000110.8P45 L46 L119 K120 E123 L147P45-I125 HydrophobicContact CB-CD1 4.31Å; L46-I125 HydrophobicContact CD1-CG2 3.79Å; L46-I125 HydrophobicContact CD2-CG2 3.86Å; L46-I125 HydrophobicContact CG-CB 4.47Å; L46-I125 HydrophobicContact CG-CG2 3.7Å; L119-I125 WeakPolarHBondContact CD1-O 3.31Å; K120-I125 WeakPolarHBondContact CA-O 3.47Å; K120-I125 HydrophobicContact CB-CG1 4.09Å; K120-I125 WeakPolarHBondContact CB-O 3.31Å; K120-I125 HydrophobicContact CD-CG1 4.42Å; K120-I125 PolarHBondContact N-O 3.04Å; E123-I125 VanDerWaalsContact C-N 3.27Å; E123-I125 HydrophobicContact CB-CD1 4.15Å; E123-I125 HydrophobicContact CB-CG1 3.93Å; E123-I125 PolarHBondContact O-N 3.17Å; E123-I125 VanDerWaalsContact OE2-CD1 3.24Å; E123-I125 WeakPolarHBondContact OE2-CD1 3.4Å; I125-L147 HydrophobicContact CD1-CD1 4.17Å; I125-L147 HydrophobicContact CD1-CD2 4.32Å
126S97.7Very high97.9Very high0 Ų031.7 Ų31.70%017%0.168CC..EExtended strand (participates in β ladder)trans-98.8150.1172.371.10000112.8Y44 P45 V118Y44-S126 VanDerWaalsContact C-OG 3.25Å; Y44-S126 PolarHBondContact O-OG 2.82Å; P45-S126 WeakPolarHBondContact CA-O 3.47Å; P45-S126 WeakPolarHBondContact CG-O 3.47Å; V118-S126 CarbonylContact O-C 3.55Å; V118-S126 WeakPolarHBondContact O-CA 3.34Å
127F98.1Very high97.9Very high47 Ų4732.5 Ų32.521%0.20618%0.179CC..  trans-68.9169.1158.1-71.5-72.2000110.5V118 K120 G129 V144 L147V118-F127 PolarHBondContact O-N 2.87Å; K120-F127 HydrophobicContact CB-CD2 4.09Å; K120-F127 HydrophobicContact CB-CE2 3.75Å; K120-F127 HydrophobicContact CB-CZ 4.04Å; K120-F127 HydrophobicContact CD-CE1 3.99Å; K120-F127 HydrophobicContact CD-CE2 4.42Å; K120-F127 HydrophobicContact CD-CZ 3.82Å; K120-F127 HydrophobicContact CG-CE2 4.06Å; K120-F127 HydrophobicContact CG-CZ 3.89Å; F127-G129 PolarHBondContact O-N 2.75Å; F127-V144 HydrophobicContact CB-CG1 3.85Å; F127-V144 HydrophobicContact CG-CG1 4.5Å; F127-L147 HydrophobicContact CD1-CD2 4.15Å
128R98.6Very high97.9Very high11 Ų1134.1 Ų34.14%0.04218%0.184CC..EExtended strand (participates in β ladder)trans-78.368.6177.2-65.3-176.9-169-61.8-20.7111.2P45 C52 E55 N145 L147 V149P45-R128 HydrophobicContact CG-CG 4.26Å; C52-R128 PolarHBondContact SG-NH1 2.83Å; E55-R128 IonicContact OE2-CZ 2.76Å; E55-R128 IonicContact OE2-NH1 3.59Å; E55-R128 PolarHBondContact OE2-NH1 3.1Å; R128-N145 HydrophobicContact CB-CB 3.94Å; R128-N145 PolarHBondContact N-O 3.36Å; R128-N145 PolarHBondContact O-N 2.82Å; R128-N145 VanDerWaalsContact O-N 3.1Å; R128-L147 VanDerWaalsContact CZ-O 3.24Å; R128-L147 PolarHBondContact NE-O 2.88Å; R128-L147 PolarHBondContact NH2-O 2.98Å; R128-V149 VanDerWaalsContact CD-O 3.28Å; R128-V149 WeakPolarHBondContact CD-O 3.47Å
129G98.5Very high97.9Very high0 Ų034 Ų340%018%0.184CC..EExtended strand (participates in β ladder)trans-82.6136.8177.800000112.8F42 F43 F127 T143 R151F42-G129 CarbonylContact C-O 3.57Å; F42-G129 VanDerWaalsContact CA-O 3.28Å; F42-G129 WeakPolarHBondContact CA-O 3.46Å; F43-G129 PolarHBondContact N-O 3.33Å; F127-G129 PolarHBondContact O-N 2.75Å; G129-T143 CarbonylContact C-O 3.48Å; G129-T143 WeakPolarHBondContact CA-O 3.41Å; G129-R151 VanDerWaalsContact C-NH1 3.33Å; G129-R151 PolarHBondContact O-NH1 2.74Å
130L98.9Very high97.9Very high2 Ų235.5 Ų35.51%0.0119%0.188CC..EExtended strand (participates in β ladder)trans-132.9137.3173.2-179.7152.5000109V40 F42 F59 I132 I142 T143 T156V40-L130 HydrophobicContact CG1-CD1 4.02Å; V40-L130 HydrophobicContact CG1-CD2 4.4Å; V40-L130 HydrophobicContact CG1-CG 4.13Å; F42-L130 HydrophobicContact CB-CB 4.05Å; F42-L130 HydrophobicContact CB-CD1 4.14Å; F42-L130 HydrophobicContact CB-CG 4.05Å; F59-L130 HydrophobicContact CE2-CD1 4.25Å; F59-L130 HydrophobicContact CZ-CD1 3.72Å; L130-I132 HydrophobicContact CD2-CG1 3.98Å; L130-I142 CarbonylContact O-C 3.57Å; L130-I142 WeakPolarHBondContact O-CA 3.5Å; L130-T143 PolarHBondContact N-O 2.81Å; L130-T143 PolarHBondContact O-N 3.03Å; L130-T156 HydrophobicContact CD1-CG2 4.02Å; L130-T156 HydrophobicContact CD2-CG2 4.17Å
131F98.9Very high98Very high0 Ų035.7 Ų35.70%019%0.189CC..EExtended strand (participates in β ladder)trans-130.2129.6-174.1-58.5-90.7000109.1A6 V40 F41 F43 Y116 V118 L139 Q141 I142A6-F131 HydrophobicContact CB-CE1 4.09Å; V40-F131 WeakPolarHBondContact CA-O 3.41Å; F41-F131 PolarHBondContact N-O 3.34Å; F41-F131 WeakPolarHBondContact O-CD2 3.3Å; F41-F131 PolarHBondContact O-N 2.87Å; F43-F131 HydrophobicContact CD2-CD2 4.35Å; F43-F131 AromaticContact CD2-CE2 3.9Å; F43-F131 HydrophobicContact CD2-CE2 3.9Å; F43-F131 HydrophobicContact CE2-CD2 4.46Å; F43-F131 HydrophobicContact CE2-CE2 4.09Å; Y116-F131 AromaticContact CD1-CD1 3.73Å; Y116-F131 HydrophobicContact CD1-CD1 3.73Å; Y116-F131 AromaticContact CD1-CD2 3.61Å; Y116-F131 HydrophobicContact CD1-CD2 3.61Å; Y116-F131 AromaticContact CD1-CE1 3.74Å; Y116-F131 HydrophobicContact CD1-CE1 3.74Å; Y116-F131 AromaticContact CD1-CE2 3.64Å; Y116-F131 HydrophobicContact CD1-CE2 3.64Å; Y116-F131 AromaticContact CD1-CG 3.67Å; Y116-F131 HydrophobicContact CD1-CG 3.67Å; Y116-F131 AromaticContact CD1-CZ 3.71Å; Y116-F131 HydrophobicContact CD1-CZ 3.71Å; Y116-F131 HydrophobicContact CE1-CB 4.35Å; Y116-F131 HydrophobicContact CE1-CD1 4.21Å; Y116-F131 HydrophobicContact CE1-CD2 4.17Å; Y116-F131 AromaticContact CE1-CG 3.98Å; Y116-F131 HydrophobicContact CE1-CG 3.98Å; Y116-F131 HydrophobicContact CG-CE2 4.23Å; Y116-F131 HydrophobicContact CG-CZ 4.25Å; Y116-F131 WeakPolarHBondContact O-CZ 3.47Å; V118-F131 HydrophobicContact CG1-CE2 3.98Å; V118-F131 HydrophobicContact CG1-CZ 3.64Å; F131-L139 HydrophobicContact CB-CD1 3.81Å; F131-L139 HydrophobicContact CD1-CD1 3.88Å; F131-L139 HydrophobicContact CD1-CD2 4.22Å; F131-L139 HydrophobicContact CG-CD1 4.35Å; F131-Q141 WeakPolarHBondContact CA-O 3.11Å; F131-I142 HydrophobicContact CD1-CB 4.4Å; F131-I142 HydrophobicContact CD1-CD1 4.42Å; F131-I142 HydrophobicContact CD1-CG1 3.85Å; F131-I142 HydrophobicContact CD1-CG2 4.14Å; F131-I142 HydrophobicContact CE1-CB 4.35Å; F131-I142 HydrophobicContact CE1-CD1 4.15Å; F131-I142 HydrophobicContact CE1-CG1 3.95Å; F131-I142 HydrophobicContact CE1-CG2 3.68Å; F131-I142 HydrophobicContact CZ-CG2 4.27Å
132I98.9Very high98.2Very high0 Ų035 Ų350%018%0.175CC..EExtended strand (participates in β ladder)trans-104.6119.2170.7-54.8176.8000107.9Y38 V39 V40 L130 R140 Q141 L159 V160 F163Y38-I132 HydrophobicContact CD1-CG2 4.03Å; Y38-I132 HydrophobicContact CE1-CG2 4.28Å; V39-I132 WeakPolarHBondContact O-CA 3.45Å; V40-I132 HydrophobicContact CG2-CG1 4.5Å; L130-I132 HydrophobicContact CD2-CG1 3.98Å; I132-R140 PolarHBondContact O-N 2.97Å; I132-Q141 HydrophobicContact CB-CB 3.96Å; I132-Q141 HydrophobicContact CD1-CB 4.06Å; I132-Q141 HydrophobicContact CD1-CG 4.37Å; I132-Q141 HydrophobicContact CG1-CB 4.13Å; I132-Q141 PolarHBondContact N-O 2.92Å; I132-Q141 PolarHBondContact O-N 3.43Å; I132-L159 HydrophobicContact CD1-CB 3.5Å; I132-L159 HydrophobicContact CD1-CD1 4.19Å; I132-L159 HydrophobicContact CD1-CG 4.49Å; I132-V160 HydrophobicContact CD1-CG2 4.24Å; I132-V160 HydrophobicContact CG2-CG2 4.12Å; I132-F163 HydrophobicContact CG2-CD2 4.49Å
133I98.9Very high98.4Very high1 Ų130.9 Ų30.91%0.00515%0.154CC..EExtended strand (participates in β ladder)trans-116.4132.3-177-54.1165.7000107.3A12 L31 Y38 V39 F41 I138 L139A12-I133 HydrophobicContact CB-CD1 3.67Å; A12-I133 HydrophobicContact CB-CG1 3.86Å; A12-I133 HydrophobicContact CB-CG2 3.97Å; L31-I133 HydrophobicContact CD1-CD1 3.82Å; L31-I133 HydrophobicContact CD2-CD1 4.08Å; Y38-I133 CarbonylContact C-O 3.49Å; Y38-I133 WeakPolarHBondContact CA-O 3.43Å; V39-I133 HydrophobicContact CB-CB 4.26Å; V39-I133 PolarHBondContact N-O 2.76Å; V39-I133 PolarHBondContact O-N 3.4Å; F41-I133 HydrophobicContact CB-CD1 4.38Å; I133-I138 WeakPolarHBondContact CA-O 3.36Å; I133-L139 HydrophobicContact CG1-CD1 3.99Å
134D98.8Very high98.5Very high7 Ų728.4 Ų28.44%0.03715%0.146CC..  trans-79.7177.8-178.772.415.2000113.4Y38 K136 G137 I138 R140Y38-D134 HydrophobicContact CD2-CB 4.41Å; Y38-D134 HydrophobicContact CE1-CB 3.94Å; Y38-D134 HydrophobicContact CE2-CB 3.79Å; D134-K136 PolarHBondContact O-N 3.43Å; D134-K136 VanDerWaalsContact O-N 3.13Å; D134-K136 WeakPolarHBondContact OD1-CA 3.19Å; D134-K136 WeakPolarHBondContact OD1-CB 3.37Å; D134-K136 PolarHBondContact OD1-N 3.19Å; D134-G137 PolarHBondContact O-N 3.17Å; D134-G137 PolarHBondContact OD1-N 3.48Å; D134-G137 VanDerWaalsContact OD1-N 3.09Å; D134-I138 PolarHBondContact N-O 2.86Å; D134-I138 WeakPolarHBondContact OD1-CB 3.39Å; D134-I138 PolarHBondContact OD1-N 2.74Å; D134-I138 WeakPolarHBondContact OD2-CB 3.38Å; D134-R140 HydrophobicContact CB-CG 3.84Å; D134-R140 WeakPolarHBondContact OD2-CD 3.37Å; D134-R140 IonicContact OD2-CZ 3.28Å; D134-R140 IonicContact OD2-NE 3.49Å; D134-R140 IonicContact OD2-NH1 2.85Å; D134-R140 PolarHBondContact OD2-NH1 3.03Å
135D98.4Very high98.5Very high57 Ų5729.9 Ų29.931%0.30515%0.153SC..THydrogen-bonded Turntrans-63.2-14.6179.867.6-39.2000114.4G36 K37 Y38G36-D135 WeakPolarHBondContact CA-O 3.31Å; G36-D135 PolarHBondContact N-O 3.29Å; K37-D135 WeakPolarHBondContact O-CA 3.45Å; Y38-D135 HydrophobicContact CD2-CB 4.29Å; Y38-D135 HydrophobicContact CE2-CB 4.49Å
136K98.3Very high98.5Very high144 Ų14433.7 Ų33.763%0.62617%0.174SC*.THydrogen-bonded Turntrans-97.2-2.2175.8-60.6165.7-168.6165.50112.2D134 I138D134-K136 PolarHBondContact O-N 3.43Å; D134-K136 VanDerWaalsContact O-N 3.13Å; D134-K136 WeakPolarHBondContact OD1-CA 3.19Å; D134-K136 WeakPolarHBondContact OD1-CB 3.37Å; D134-K136 PolarHBondContact OD1-N 3.19Å; K136-I138 HydrophobicContact CB-CG1 4.19Å
137G98.3Very high98.4Very high25 Ų2535.8 Ų35.826%0.25819%0.185SC..SBendtrans8216.5-176.700000113.7P11 A12 D134P11-G137 WeakPolarHBondContact CA-O 3.28Å; A12-G137 PolarHBondContact N-O 2.84Å; D134-G137 PolarHBondContact O-N 3.17Å; D134-G137 PolarHBondContact OD1-N 3.48Å; D134-G137 VanDerWaalsContact OD1-N 3.09Å
138I98.7Very high98.4Very high43 Ų4338 Ų3822%0.22120%0.204CC..BIsolated β-bridgetrans-89.2131.7178.2-53.9-58.4000109.6G9 H10 P11 I133 D134 K136 R140G9-I138 VanDerWaalsContact C-CG2 3.49Å; H10-I138 WeakPolarHBondContact O-CA 3.48Å; P11-I138 HydrophobicContact CG-CD1 4.08Å; I133-I138 WeakPolarHBondContact CA-O 3.36Å; D134-I138 PolarHBondContact N-O 2.86Å; D134-I138 WeakPolarHBondContact OD1-CB 3.39Å; D134-I138 PolarHBondContact OD1-N 2.74Å; D134-I138 WeakPolarHBondContact OD2-CB 3.38Å; K136-I138 HydrophobicContact CB-CG1 4.19Å; I138-R140 WeakPolarHBondContact O-CG 3.26Å; I138-R140 PolarHBondContact O-N 3.06Å
139L98.9Very high98.3Very high0 Ų041.7 Ų41.70%023%0.227CC..EExtended strand (participates in β ladder)trans-72.6122.4176.7-178.361.7000110.4A6 I8 G9 H10 A12 F131 I133 Q141 I142A6-L139 HydrophobicContact CB-CD2 3.8Å; I8-L139 CarbonylContact C-O 3.53Å; I8-L139 WeakPolarHBondContact CA-O 3.49Å; G9-L139 PolarHBondContact N-O 2.79Å; H10-L139 PolarHBondContact O-N 2.95Å; A12-L139 HydrophobicContact CB-CB 4.23Å; F131-L139 HydrophobicContact CB-CD1 3.81Å; F131-L139 HydrophobicContact CD1-CD1 3.88Å; F131-L139 HydrophobicContact CD1-CD2 4.22Å; F131-L139 HydrophobicContact CG-CD1 4.35Å; I133-L139 HydrophobicContact CG1-CD1 3.99Å; L139-Q141 WeakPolarHBondContact CD1-O 3.42Å; L139-I142 HydrophobicContact CD1-CG1 4.41Å; L139-I142 HydrophobicContact CD2-CD1 3.76Å; L139-I142 HydrophobicContact CD2-CG1 3.87Å; L139-I142 HydrophobicContact CG-CG1 4.3Å
140R98.8Very high98.2Very high50 Ų5043.2 Ų43.219%0.18924%0.243CC..EExtended strand (participates in β ladder)trans-106-30.3-175-51.2-55.9-72.5-86.1-8.7113.1I132 D134 I138 F163 D167I132-R140 PolarHBondContact O-N 2.97Å; D134-R140 HydrophobicContact CB-CG 3.84Å; D134-R140 WeakPolarHBondContact OD2-CD 3.37Å; D134-R140 IonicContact OD2-CZ 3.28Å; D134-R140 IonicContact OD2-NE 3.49Å; D134-R140 IonicContact OD2-NH1 2.85Å; D134-R140 PolarHBondContact OD2-NH1 3.03Å; I138-R140 WeakPolarHBondContact O-CG 3.26Å; I138-R140 PolarHBondContact O-N 3.06Å; R140-F163 HydrophobicContact CB-CD1 4.09Å; R140-F163 HydrophobicContact CB-CD2 4.11Å; R140-F163 HydrophobicContact CB-CE1 3.93Å; R140-F163 HydrophobicContact CB-CE2 3.97Å; R140-F163 HydrophobicContact CB-CG 4.19Å; R140-F163 HydrophobicContact CB-CZ 3.86Å; R140-F163 WeakPolarHBondContact O-CZ 3.34Å; R140-D167 IonicContact CZ-OD1 2.69Å; R140-D167 IonicContact CZ-OD2 3Å; R140-D167 IonicContact NH1-OD1 3.53Å; R140-D167 PolarHBondContact NH1-OD1 2.72Å; R140-D167 IonicContact NH1-OD2 3.66Å; R140-D167 PolarHBondContact NH1-OD2 3.19Å; R140-D167 IonicContact NH2-OD1 3.58Å; R140-D167 PolarHBondContact NH2-OD1 2.79Å
141Q98.8Very high98.2Very high31 Ų3144.7 Ų44.715%0.14525%0.249CC..EExtended strand (participates in β ladder)trans-152.5145.8-173.2-163.8-81.6-29.100111.5F131 I132 L139 T143 L159 F163F131-Q141 WeakPolarHBondContact CA-O 3.11Å; I132-Q141 HydrophobicContact CB-CB 3.96Å; I132-Q141 HydrophobicContact CD1-CB 4.06Å; I132-Q141 HydrophobicContact CD1-CG 4.37Å; I132-Q141 HydrophobicContact CG1-CB 4.13Å; I132-Q141 PolarHBondContact N-O 2.92Å; I132-Q141 PolarHBondContact O-N 3.43Å; L139-Q141 WeakPolarHBondContact CD1-O 3.42Å; Q141-T143 PolarHBondContact NE2-OG1 3.22Å; Q141-T143 PolarHBondContact OE1-OG1 3.03Å; Q141-L159 HydrophobicContact CG-CD1 4.16Å; Q141-F163 HydrophobicContact CB-CE2 3.79Å; Q141-F163 HydrophobicContact CB-CZ 4.16Å; Q141-F163 HydrophobicContact CG-CE2 4.32Å
142I98.7Very high98.2Very high59 Ų5947.5 Ų47.530%0.30327%0.268SS..EExtended strand (participates in β ladder)trans-132.4124.3174.9-53.3178.1000108.7A6 I8 L130 F131 L139 V144A6-I142 HydrophobicContact CB-CD1 4.49Å; I8-I142 HydrophobicContact CD1-CG1 4.29Å; I8-I142 HydrophobicContact CG1-CD1 4.1Å; I8-I142 HydrophobicContact CG1-CG1 4.03Å; L130-I142 CarbonylContact O-C 3.57Å; L130-I142 WeakPolarHBondContact O-CA 3.5Å; F131-I142 HydrophobicContact CD1-CB 4.4Å; F131-I142 HydrophobicContact CD1-CD1 4.42Å; F131-I142 HydrophobicContact CD1-CG1 3.85Å; F131-I142 HydrophobicContact CD1-CG2 4.14Å; F131-I142 HydrophobicContact CE1-CB 4.35Å; F131-I142 HydrophobicContact CE1-CD1 4.15Å; F131-I142 HydrophobicContact CE1-CG1 3.95Å; F131-I142 HydrophobicContact CE1-CG2 3.68Å; F131-I142 HydrophobicContact CZ-CG2 4.27Å; L139-I142 HydrophobicContact CD1-CG1 4.41Å; L139-I142 HydrophobicContact CD2-CD1 3.76Å; L139-I142 HydrophobicContact CD2-CG1 3.87Å; L139-I142 HydrophobicContact CG-CG1 4.3Å; I142-V144 HydrophobicContact CG2-CG2 3.87Å
143T98.6Very high98.2Very high43 Ų4348.1 Ų48.126%0.26427%0.272SS..EExtended strand (participates in β ladder)trans-116127.6165.9-60.70000108.5G129 L130 Q141G129-T143 CarbonylContact C-O 3.48Å; G129-T143 WeakPolarHBondContact CA-O 3.41Å; L130-T143 PolarHBondContact N-O 2.81Å; L130-T143 PolarHBondContact O-N 3.03Å; Q141-T143 PolarHBondContact NE2-OG1 3.22Å; Q141-T143 PolarHBondContact OE1-OG1 3.03Å
144V98.3Very high98.2Very high55 Ų5552.8 Ų52.833%0.33330%0.297SS..EExtended strand (participates in β ladder)trans-126.8115.3172.1-174.60000108.6V118 F127 I142V118-V144 HydrophobicContact CG1-CG2 4.2Å; F127-V144 HydrophobicContact CB-CG1 3.85Å; F127-V144 HydrophobicContact CG-CG1 4.5Å; I142-V144 HydrophobicContact CG2-CG2 3.87Å
145N98.3Very high98.2Very high36 Ų3656.2 Ų56.219%0.19331%0.313CS..EExtended strand (participates in β ladder)trans-96.6149.5170.3-7121.4000110.1R128 V149 G150R128-N145 HydrophobicContact CB-CB 3.94Å; R128-N145 PolarHBondContact N-O 3.36Å; R128-N145 PolarHBondContact O-N 2.82Å; R128-N145 VanDerWaalsContact O-N 3.1Å; N145-V149 WeakPolarHBondContact CB-O 3.42Å; N145-V149 PolarHBondContact ND2-O 2.88Å; N145-G150 PolarHBondContact ND2-O 3.45Å
146D97.4Very high98.2Very high97 Ų9753.8 Ų53.852%0.51930%0.3SS..  trans-65165.7162.2-166.817.5000110.8V149D146-V149 PolarHBondContact O-N 2.92Å
147L96.4Very high98.2Very high44 Ų4447.7 Ų47.723%0.2327%0.274CS..THydrogen-bonded Turntrans-56.2-39-171.6-54.6-178.2000115.7P45 K120 I125 F127 R128 V149P45-L147 HydrophobicContact CB-CD2 4.33Å; P45-L147 HydrophobicContact CG-CD2 3.73Å; K120-L147 HydrophobicContact CD-CD1 4.38Å; I125-L147 HydrophobicContact CD1-CD1 4.17Å; I125-L147 HydrophobicContact CD1-CD2 4.32Å; F127-L147 HydrophobicContact CD1-CD2 4.15Å; R128-L147 VanDerWaalsContact CZ-O 3.24Å; R128-L147 PolarHBondContact NE-O 2.88Å; R128-L147 PolarHBondContact NH2-O 2.98Å; L147-V149 PolarHBondContact O-N 3.3Å
148P96.6Very high98.2Very high94 Ų9448.3 Ų48.361%0.6127%0.269SS*.THydrogen-bonded Turntrans-81.5-8.7-171.530-33.1000114.8
149V97.5Very high98.3Very high87 Ų8747.4 Ų47.453%0.52726%0.264SS..  trans-117.1115-172-176.20000111.8R128 N145 D146 L147R128-V149 VanDerWaalsContact CD-O 3.28Å; R128-V149 WeakPolarHBondContact CD-O 3.47Å; N145-V149 WeakPolarHBondContact CB-O 3.42Å; N145-V149 PolarHBondContact ND2-O 2.88Å; D146-V149 PolarHBondContact O-N 2.92Å; L147-V149 PolarHBondContact O-N 3.3Å
150G96.5Very high98.3Very high32 Ų3247.4 Ų47.433%0.3326%0.264SS..  trans-68.9160.4174.800000114E55 N145E55-G150 WeakPolarHBondContact OE1-CA 3.49Å; N145-G150 PolarHBondContact ND2-O 3.45Å
151R98.6Very high98.3Very high33 Ų3347.4 Ų47.413%0.12527%0.267CS..  trans-90.3169.1178.6-69.4160.8-71.2-161.5-6.2112.3F43 E55 G129F43-R151 VanDerWaalsContact O-CZ 3.29Å; F43-R151 PolarHBondContact O-NH1 2.9Å; F43-R151 PolarHBondContact O-NH2 3.23Å; E55-R151 VanDerWaalsContact CD-NH2 3.3Å; E55-R151 WeakPolarHBondContact OE1-CB 3.47Å; E55-R151 IonicContact OE1-CZ 2.8Å; E55-R151 PolarHBondContact OE1-N 2.97Å; E55-R151 IonicContact OE1-NE 3.82Å; E55-R151 PolarHBondContact OE1-NE 3.33Å; E55-R151 IonicContact OE1-NH2 3.22Å; E55-R151 PolarHBondContact OE1-NH2 3.42Å; E55-R151 IonicContact OE2-CZ 3.6Å; E55-R151 IonicContact OE2-NE 3.9Å; E55-R151 IonicContact OE2-NH2 3.62Å; E55-R151 PolarHBondContact OE2-NH2 3.08Å; G129-R151 VanDerWaalsContact C-NH1 3.33Å; G129-R151 PolarHBondContact O-NH1 2.74Å
152S98.6Very high98.3Very high59 Ų5946.5 Ų46.541%0.41326%0.264SS..  trans-106.5122.8176.6174.90000111.8D154 E155 T156S152-D154 VanDerWaalsContact C-N 3.33Å; S152-D154 PolarHBondContact OG-N 3.25Å; S152-E155 PolarHBondContact OG-N 2.95Å; S152-T156 PolarHBondContact O-N 3.24Å; S152-T156 PolarHBondContact O-OG1 2.83Å
153V98.6Very high98.3Very high13 Ų1345.8 Ų45.88%0.07926%0.259CS..Hα-helixtrans-67.2-36.6172.5-179.70000110.8A58 F59 R62 F66 E155 T156 L157A58-V153 HydrophobicContact CB-CG2 3.79Å; F59-V153 HydrophobicContact CD1-CG1 4.11Å; F59-V153 HydrophobicContact CD1-CG2 4.03Å; F59-V153 HydrophobicContact CD2-CG2 4.06Å; F59-V153 HydrophobicContact CE1-CB 4.35Å; F59-V153 HydrophobicContact CE1-CG1 4.08Å; F59-V153 HydrophobicContact CE1-CG2 4.01Å; F59-V153 HydrophobicContact CE2-CG2 4.04Å; F59-V153 HydrophobicContact CG-CG2 4.05Å; F59-V153 HydrophobicContact CZ-CG2 4.01Å; R62-V153 HydrophobicContact CB-CG1 4.36Å; F66-V153 HydrophobicContact CE2-CG1 3.84Å; F66-V153 HydrophobicContact CZ-CG1 3.96Å; V153-E155 PolarHBondContact O-N 2.8Å; V153-T156 PolarHBondContact O-N 2.84Å; V153-L157 WeakPolarHBondContact O-CB 3.13Å; V153-L157 PolarHBondContact O-N 2.85Å
154D98.7Very high98.3Very high100 Ų10045.9 Ų45.954%0.53526%0.256SS..Hα-helixtrans-63.3-43179.2-68.4-46.1000112.3R62 S152 T156 L157 R158R62-D154 IonicContact CZ-OD1 3.31Å; R62-D154 VanDerWaalsContact CZ-OD1 3.28Å; R62-D154 IonicContact NH1-OD1 3.98Å; R62-D154 PolarHBondContact NH1-OD1 3.16Å; R62-D154 IonicContact NH1-OD2 2.71Å; R62-D154 IonicContact NH2-OD1 3.69Å; R62-D154 PolarHBondContact NH2-OD1 3.09Å; S152-D154 VanDerWaalsContact C-N 3.33Å; S152-D154 PolarHBondContact OG-N 3.25Å; D154-T156 VanDerWaalsContact C-N 3.32Å; D154-L157 PolarHBondContact O-N 3.47Å; D154-R158 WeakPolarHBondContact O-CB 3.43Å; D154-R158 PolarHBondContact O-N 3.43Å
155E98.8Very high98.3Very high78 Ų7845.7 Ų45.736%0.36425%0.251SS..Hα-helixtrans-67.9-38.1177.6179.355.9-166.100111.1S152 V153 L157 R158 L159S152-E155 PolarHBondContact OG-N 2.95Å; V153-E155 PolarHBondContact O-N 2.8Å; E155-L157 PolarHBondContact O-N 2.88Å; E155-R158 PolarHBondContact O-N 3.37Å; E155-R158 IonicContact OE1-CZ 3.8Å; E155-R158 IonicContact OE1-NE 2.76Å; E155-R158 PolarHBondContact OE1-NE 2.82Å; E155-R158 IonicContact OE1-NH2 3.77Å; E155-R158 PolarHBondContact OE1-NH2 2.76Å; E155-R158 IonicContact OE2-CZ 2.76Å; E155-R158 IonicContact OE2-NE 2.82Å; E155-R158 PolarHBondContact OE2-NE 3.49Å; E155-R158 IonicContact OE2-NH2 3.72Å; E155-L159 HydrophobicContact CG-CD1 4.04Å; E155-L159 HydrophobicContact CG-CG 4.49Å; E155-L159 WeakPolarHBondContact O-CB 3.27Å; E155-L159 VanDerWaalsContact O-CG 3.27Å; E155-L159 WeakPolarHBondContact O-CG 3.42Å; E155-L159 PolarHBondContact O-N 2.79Å
156T98.9Very high98.3Very high7 Ų745.6 Ų45.64%0.04325%0.252CS..Hα-helixtrans-62.1-45.7176-55.50000110.8V40 F59 F66 L130 S152 V153 D154 L159 V160V40-T156 HydrophobicContact CB-CG2 4.47Å; V40-T156 HydrophobicContact CG1-CG2 3.79Å; V40-T156 HydrophobicContact CG2-CG2 3.77Å; F59-T156 HydrophobicContact CE1-CG2 3.98Å; F59-T156 HydrophobicContact CZ-CG2 4.19Å; F66-T156 HydrophobicContact CE1-CG2 4.04Å; F66-T156 HydrophobicContact CZ-CG2 4.29Å; L130-T156 HydrophobicContact CD1-CG2 4.02Å; L130-T156 HydrophobicContact CD2-CG2 4.17Å; S152-T156 PolarHBondContact O-N 3.24Å; S152-T156 PolarHBondContact O-OG1 2.83Å; V153-T156 PolarHBondContact O-N 2.84Å; D154-T156 VanDerWaalsContact C-N 3.32Å; T156-L159 PolarHBondContact O-N 3.09Å; T156-V160 WeakPolarHBondContact O-CG2 3.45Å; T156-V160 PolarHBondContact O-N 3.22Å
157L98.8Very high98.3Very high15 Ų1544 Ų448%0.07924%0.243CC..Hα-helixtrans-62-44.3176.7-173.765.6000111.6E65 F66 L69 V153 D154 E155 L159 V160 Q161E65-L157 HydrophobicContact CB-CD1 4.32Å; E65-L157 HydrophobicContact CB-CD2 4.36Å; E65-L157 VanDerWaalsContact OE2-CD2 3.23Å; E65-L157 WeakPolarHBondContact OE2-CD2 2.97Å; F66-L157 HydrophobicContact CD1-CD1 4.13Å; F66-L157 HydrophobicContact CE1-CB 4.26Å; F66-L157 HydrophobicContact CE1-CD1 3.98Å; F66-L157 HydrophobicContact CG-CD1 4.47Å; F66-L157 HydrophobicContact CZ-CB 4.1Å; F66-L157 HydrophobicContact CZ-CD1 4.21Å; L69-L157 HydrophobicContact CD1-CD1 3.57Å; V153-L157 WeakPolarHBondContact O-CB 3.13Å; V153-L157 PolarHBondContact O-N 2.85Å; D154-L157 PolarHBondContact O-N 3.47Å; E155-L157 PolarHBondContact O-N 2.88Å; L157-L159 VanDerWaalsContact C-N 3.32Å; L157-L159 PolarHBondContact O-N 3.17Å; L157-V160 PolarHBondContact O-N 3.01Å; L157-Q161 VanDerWaalsContact O-CG 3.29Å; L157-Q161 WeakPolarHBondContact O-CG 3.38Å; L157-Q161 PolarHBondContact O-N 3.19Å
158R98.8Very high98.4Very high39 Ų3950 Ų5015%0.14727%0.267CS..Hα-helixtrans-58.8-43.6176.6-170-162.872.472.13.9111.6D154 E155 Q161 A162 W177 K178D154-R158 WeakPolarHBondContact O-CB 3.43Å; D154-R158 PolarHBondContact O-N 3.43Å; E155-R158 PolarHBondContact O-N 3.37Å; E155-R158 IonicContact OE1-CZ 3.8Å; E155-R158 IonicContact OE1-NE 2.76Å; E155-R158 PolarHBondContact OE1-NE 2.82Å; E155-R158 IonicContact OE1-NH2 3.77Å; E155-R158 PolarHBondContact OE1-NH2 2.76Å; E155-R158 IonicContact OE2-CZ 2.76Å; E155-R158 IonicContact OE2-NE 2.82Å; E155-R158 PolarHBondContact OE2-NE 3.49Å; E155-R158 IonicContact OE2-NH2 3.72Å; R158-Q161 PolarHBondContact O-N 3.05Å; R158-A162 WeakPolarHBondContact O-CB 3.34Å; R158-A162 PolarHBondContact O-N 3.3Å; R158-W177 WeakPolarHBondContact CD-O 3.36Å; R158-W177 VanDerWaalsContact CG-O 3.27Å; R158-W177 WeakPolarHBondContact CG-O 3.47Å; R158-W177 PolarHBondContact NH1-O 3.16Å; R158-K178 HydrophobicContact CG-CG 4.23Å
159L98.9Very high98.4Very high24 Ų2450.2 Ų50.213%0.12626%0.26CS..Hα-helixtrans-66-43.5178.8-72.9166.7000111.9I132 Q141 E155 T156 L157 Q161 A162 F163I132-L159 HydrophobicContact CD1-CB 3.5Å; I132-L159 HydrophobicContact CD1-CD1 4.19Å; I132-L159 HydrophobicContact CD1-CG 4.49Å; Q141-L159 HydrophobicContact CG-CD1 4.16Å; E155-L159 HydrophobicContact CG-CD1 4.04Å; E155-L159 HydrophobicContact CG-CG 4.49Å; E155-L159 WeakPolarHBondContact O-CB 3.27Å; E155-L159 VanDerWaalsContact O-CG 3.27Å; E155-L159 WeakPolarHBondContact O-CG 3.42Å; E155-L159 PolarHBondContact O-N 2.79Å; T156-L159 PolarHBondContact O-N 3.09Å; L157-L159 VanDerWaalsContact C-N 3.32Å; L157-L159 PolarHBondContact O-N 3.17Å; L159-Q161 VanDerWaalsContact C-N 3.34Å; L159-Q161 PolarHBondContact O-N 3.34Å; L159-A162 PolarHBondContact O-N 2.64Å; L159-F163 WeakPolarHBondContact O-CD2 3.48Å; L159-F163 PolarHBondContact O-N 2.8Å
160V98.9Very high98.4Very high0 Ų048.5 Ų48.50%026%0.26CS..Hα-helixtrans-57.6-48.2173.9171.60000110.5Y38 V40 F66 L69 C71 I132 T156 L157 A162 F163 Q164Y38-V160 HydrophobicContact CD1-CG1 4.4Å; V40-V160 HydrophobicContact CG2-CG2 3.82Å; F66-V160 HydrophobicContact CD1-CG2 4.5Å; F66-V160 HydrophobicContact CE1-CG2 4.4Å; L69-V160 HydrophobicContact CD1-CG1 4.14Å; C71-V160 HydrophobicContact CB-CG1 4.15Å; I132-V160 HydrophobicContact CD1-CG2 4.24Å; I132-V160 HydrophobicContact CG2-CG2 4.12Å; T156-V160 WeakPolarHBondContact O-CG2 3.45Å; T156-V160 PolarHBondContact O-N 3.22Å; L157-V160 PolarHBondContact O-N 3.01Å; V160-A162 VanDerWaalsContact C-N 3.32Å; V160-A162 PolarHBondContact O-N 3.08Å; V160-F163 PolarHBondContact O-N 2.94Å; V160-Q164 WeakPolarHBondContact O-CG 3.39Å; V160-Q164 PolarHBondContact O-N 3.41Å
161Q98.8Very high98.4Very high50 Ų5049.1 Ų49.123%0.23425%0.254CS..Hα-helixtrans-60.5-41177.6-70.1169.3-19.200112.2L69 L157 R158 L159 F165 W177 P179L69-Q161 HydrophobicContact CD1-CG 3.64Å; L69-Q161 HydrophobicContact CD2-CG 4.42Å; L157-Q161 VanDerWaalsContact O-CG 3.29Å; L157-Q161 WeakPolarHBondContact O-CG 3.38Å; L157-Q161 PolarHBondContact O-N 3.19Å; R158-Q161 PolarHBondContact O-N 3.05Å; L159-Q161 VanDerWaalsContact C-N 3.34Å; L159-Q161 PolarHBondContact O-N 3.34Å; Q161-F165 WeakPolarHBondContact O-CB 3.21Å; Q161-F165 PolarHBondContact O-N 2.95Å; Q161-W177 HydrophobicContact CB-CZ3 4.24Å; Q161-P179 HydrophobicContact CB-CG 4.26Å; Q161-P179 HydrophobicContact CG-CG 4.4Å; Q161-P179 VanDerWaalsContact OE1-CG 3.24Å
162A98.8Very high98.4Very high11 Ų1150.7 Ų50.79%0.09127%0.267CS..Hα-helixtrans-64.8-48.8179.400000111.6R158 L159 V160 Q164 F165 T166 C173 W177R158-A162 WeakPolarHBondContact O-CB 3.34Å; R158-A162 PolarHBondContact O-N 3.3Å; L159-A162 PolarHBondContact O-N 2.64Å; V160-A162 VanDerWaalsContact C-N 3.32Å; V160-A162 PolarHBondContact O-N 3.08Å; A162-Q164 PolarHBondContact O-N 3.19Å; A162-F165 WeakPolarHBondContact O-CB 3.38Å; A162-F165 PolarHBondContact O-N 2.97Å; A162-T166 WeakPolarHBondContact O-CG2 3.25Å; A162-T166 PolarHBondContact O-N 3.27Å; A162-T166 PolarHBondContact O-OG1 2.87Å; A162-C173 HydrophobicContact CB-CB 4.44Å; A162-W177 VanDerWaalsContact CA-CZ3 3.43Å; A162-W177 HydrophobicContact CB-CE3 3.72Å; A162-W177 HydrophobicContact CB-CZ3 3.81Å
163F98.8Very high98.3Very high44 Ų4449.4 Ų49.419%0.19326%0.258CS..Hα-helixtrans-62.2-43.7178.7-75.7-63.3000112.1Y38 I132 R140 Q141 L159 V160 F165 T166 D167Y38-F163 HydrophobicContact CE1-CB 3.92Å; Y38-F163 WeakPolarHBondContact OH-CB 3.25Å; I132-F163 HydrophobicContact CG2-CD2 4.49Å; R140-F163 HydrophobicContact CB-CD1 4.09Å; R140-F163 HydrophobicContact CB-CD2 4.11Å; R140-F163 HydrophobicContact CB-CE1 3.93Å; R140-F163 HydrophobicContact CB-CE2 3.97Å; R140-F163 HydrophobicContact CB-CG 4.19Å; R140-F163 HydrophobicContact CB-CZ 3.86Å; R140-F163 WeakPolarHBondContact O-CZ 3.34Å; Q141-F163 HydrophobicContact CB-CE2 3.79Å; Q141-F163 HydrophobicContact CB-CZ 4.16Å; Q141-F163 HydrophobicContact CG-CE2 4.32Å; L159-F163 WeakPolarHBondContact O-CD2 3.48Å; L159-F163 PolarHBondContact O-N 2.8Å; V160-F163 PolarHBondContact O-N 2.94Å; F163-F165 VanDerWaalsContact C-N 3.3Å; F163-F165 PolarHBondContact O-N 3.27Å; F163-T166 PolarHBondContact O-N 3.45Å; F163-T166 PolarHBondContact O-OG1 3.41Å; F163-D167 WeakPolarHBondContact O-CB 3.43Å; F163-D167 VanDerWaalsContact O-CG 3.29Å; F163-D167 PolarHBondContact O-N 3.08Å
164Q98.7Very high98.3Very high46 Ų4649.9 Ų49.922%0.21526%0.262CS..Hα-helixtrans-62-37.4175.9-72.4-174.6-900112.8Y38 L69 V160 A162 K168Y38-Q164 HydrophobicContact CD2-CG 4.04Å; Y38-Q164 HydrophobicContact CE1-CG 4.28Å; Y38-Q164 HydrophobicContact CE2-CG 3.74Å; Y38-Q164 HydrophobicContact CG-CG 4.44Å; L69-Q164 PolarHBondContact O-NE2 3.16Å; L69-Q164 PolarHBondContact O-OE1 3.02Å; V160-Q164 WeakPolarHBondContact O-CG 3.39Å; V160-Q164 PolarHBondContact O-N 3.41Å; A162-Q164 PolarHBondContact O-N 3.19Å; Q164-K168 WeakPolarHBondContact O-CB 3.42Å; Q164-K168 PolarHBondContact O-N 2.91Å; Q164-K168 VanDerWaalsContact O-N 3.13Å
165F98.6Very high98.3Very high51 Ų5150.4 Ų50.422%0.22428%0.279CS..Hα-helixtrans-61.7-50.5173.6-175.5-83.6000110.8Q161 A162 F163 D167 K168 H169 E171 W177 T183Q161-F165 WeakPolarHBondContact O-CB 3.21Å; Q161-F165 PolarHBondContact O-N 2.95Å; A162-F165 WeakPolarHBondContact O-CB 3.38Å; A162-F165 PolarHBondContact O-N 2.97Å; F163-F165 VanDerWaalsContact C-N 3.3Å; F163-F165 PolarHBondContact O-N 3.27Å; F165-D167 VanDerWaalsContact C-N 3.33Å; F165-D167 PolarHBondContact O-N 2.92Å; F165-K168 PolarHBondContact O-N 2.87Å; F165-H169 HydrophobicContact CD1-CB 4.41Å; F165-H169 AromaticContact CD2-CD2 3.52Å; F165-H169 HydrophobicContact CE1-CB 3.98Å; F165-H169 AromaticContact CE2-CD2 3.46Å; F165-H169 VanDerWaalsContact CE2-CD2 3.46Å; F165-H169 WeakPolarHBondContact CE2-CD2 3.47Å; F165-H169 AromaticContact CE2-NE2 3.86Å; F165-H169 AromaticContact CG-CD2 3.88Å; F165-H169 HydrophobicContact CZ-CB 4.19Å; F165-H169 AromaticContact CZ-CD2 3.74Å; F165-H169 AromaticContact CZ-CG 3.98Å; F165-H169 WeakPolarHBondContact O-CB 3.4Å; F165-H169 PolarHBondContact O-CD2 2.81Å; F165-H169 VanDerWaalsContact O-CD2 3.31Å; F165-H169 PolarHBondContact O-N 3.34Å; F165-E171 HydrophobicContact CE1-CB 4.27Å; F165-W177 HydrophobicContact CB-CH2 3.84Å; F165-W177 HydrophobicContact CB-CZ2 4.13Å; F165-W177 HydrophobicContact CD1-CZ2 4.34Å; F165-W177 HydrophobicContact CD2-CH2 4.23Å; F165-W177 AromaticContact CD2-CZ2 3.87Å; F165-W177 HydrophobicContact CD2-CZ2 3.87Å; F165-W177 HydrophobicContact CE2-CZ2 4.41Å; F165-W177 HydrophobicContact CG-CH2 4.07Å; F165-W177 AromaticContact CG-CZ2 3.83Å; F165-W177 HydrophobicContact CG-CZ2 3.83Å; F165-T183 HydrophobicContact CD1-CG2 4.27Å; F165-T183 HydrophobicContact CE1-CG2 3.55Å; F165-T183 HydrophobicContact CZ-CG2 3.89Å
166T98.4Very high98.1Very high33 Ų3349.4 Ų49.420%0.20229%0.29CS..Hα-helixtrans-63.1-38.4-179.760.70000112.5A162 F163 K168 G170 E171A162-T166 WeakPolarHBondContact O-CG2 3.25Å; A162-T166 PolarHBondContact O-N 3.27Å; A162-T166 PolarHBondContact O-OG1 2.87Å; F163-T166 PolarHBondContact O-N 3.45Å; F163-T166 PolarHBondContact O-OG1 3.41Å; T166-K168 VanDerWaalsContact C-N 3.3Å; T166-K168 PolarHBondContact O-N 3.27Å; T166-G170 WeakPolarHBondContact O-CA 3.3Å; T166-G170 PolarHBondContact O-N 2.83Å; T166-E171 WeakPolarHBondContact CB-O 3.45Å; T166-E171 VanDerWaalsContact CG2-O 3.28Å; T166-E171 WeakPolarHBondContact CG2-O 3.47Å
167D98Very high98.1Very high64 Ų6449.5 Ų49.534%0.34229%0.29SS..Hα-helixtrans-65.8-33.9178.7-75-1.7000112Y38 R140 F163 F165Y38-D167 PolarHBondContact OH-OD2 3.49Å; R140-D167 IonicContact CZ-OD1 2.69Å; R140-D167 IonicContact CZ-OD2 3Å; R140-D167 IonicContact NH1-OD1 3.53Å; R140-D167 PolarHBondContact NH1-OD1 2.72Å; R140-D167 IonicContact NH1-OD2 3.66Å; R140-D167 PolarHBondContact NH1-OD2 3.19Å; R140-D167 IonicContact NH2-OD1 3.58Å; R140-D167 PolarHBondContact NH2-OD1 2.79Å; F163-D167 WeakPolarHBondContact O-CB 3.43Å; F163-D167 VanDerWaalsContact O-CG 3.29Å; F163-D167 PolarHBondContact O-N 3.08Å; F165-D167 VanDerWaalsContact C-N 3.33Å; F165-D167 PolarHBondContact O-N 2.92Å
168K97.9Very high98.1Very high170 Ų17055.1 Ų55.174%0.73931%0.313SS*.Hα-helixtrans-82.9-39.6-179.6-177176.9177.4-176.20113.3Q164 F165 T166Q164-K168 WeakPolarHBondContact O-CB 3.42Å; Q164-K168 PolarHBondContact O-N 2.91Å; Q164-K168 VanDerWaalsContact O-N 3.13Å; F165-K168 PolarHBondContact O-N 2.87Å; T166-K168 VanDerWaalsContact C-N 3.3Å; T166-K168 PolarHBondContact O-N 3.27Å
169H97.8Very high98Very high98 Ų9857 Ų5745%0.45433%0.331SS..Hα-helixtrans-105.2-20.8-167.6-66.5-74.5000114.1F165 E171F165-H169 HydrophobicContact CD1-CB 4.41Å; F165-H169 AromaticContact CD2-CD2 3.52Å; F165-H169 HydrophobicContact CE1-CB 3.98Å; F165-H169 AromaticContact CE2-CD2 3.46Å; F165-H169 VanDerWaalsContact CE2-CD2 3.46Å; F165-H169 WeakPolarHBondContact CE2-CD2 3.47Å; F165-H169 AromaticContact CE2-NE2 3.86Å; F165-H169 AromaticContact CG-CD2 3.88Å; F165-H169 HydrophobicContact CZ-CB 4.19Å; F165-H169 AromaticContact CZ-CD2 3.74Å; F165-H169 AromaticContact CZ-CG 3.98Å; F165-H169 WeakPolarHBondContact O-CB 3.4Å; F165-H169 PolarHBondContact O-CD2 2.81Å; F165-H169 VanDerWaalsContact O-CD2 3.31Å; F165-H169 PolarHBondContact O-N 3.34Å; H169-E171 PolarHBondContact O-N 2.77Å
170G96.2Very high97.9Very high51 Ų5159.9 Ų59.953%0.52637%0.367SS..  trans69.94.8-176.700000114.6T166 P186T166-G170 WeakPolarHBondContact O-CA 3.3Å; T166-G170 PolarHBondContact O-N 2.83Å; G170-P186 WeakPolarHBondContact O-CD 3.29Å; G170-P186 WeakPolarHBondContact O-CG 3.26Å
171E97Very high97.8Very high46 Ų4662.6 Ų62.622%0.21539%0.385CS..  trans-86.1167.9167.2-62.6-175173.200110.3F165 T166 H169 T183 K185F165-E171 HydrophobicContact CE1-CB 4.27Å; T166-E171 WeakPolarHBondContact CB-O 3.45Å; T166-E171 VanDerWaalsContact CG2-O 3.28Å; T166-E171 WeakPolarHBondContact CG2-O 3.47Å; H169-E171 PolarHBondContact O-N 2.77Å; E171-T183 VanDerWaalsContact OE2-CB 3.31Å; E171-T183 WeakPolarHBondContact OE2-CB 3.19Å; E171-T183 PolarHBondContact OE2-OG1 3.23Å; E171-K185 HydrophobicContact CG-CG 3.97Å; E171-K185 VanDerWaalsContact OE1-CE 3.29Å; E171-K185 WeakPolarHBondContact OE1-CE 3.49Å; E171-K185 WeakPolarHBondContact OE1-CG 3.38Å
172V97.7Very high97.8Very high65 Ų6564 Ų6439%0.39440%0.395SS..BIsolated β-bridgetrans-113.6146.3177.3-55.40000111.9I184 P186V172-I184 HydrophobicContact CG2-CB 3.71Å; V172-I184 HydrophobicContact CG2-CD1 4.48Å; V172-I184 HydrophobicContact CG2-CG2 4.3Å; V172-I184 WeakPolarHBondContact CG2-O 3.29Å; V172-I184 PolarHBondContact N-O 2.79Å; V172-I184 PolarHBondContact O-N 3.43Å; V172-P186 HydrophobicContact CG1-CB 4.19Å; V172-P186 HydrophobicContact CG1-CG 4.39Å
173C98.3Very high97.7Very high33 Ų3365 Ų6522%0.22340%0.399CS..PPolyproline II helixtrans-91.9124.1-178.1-63.40000111A162 W177A162-C173 HydrophobicContact CB-CB 4.44Å; C173-W177 HydrophobicContact CB-CB 3.78Å; C173-W177 HydrophobicContact CB-CD2 3.92Å; C173-W177 HydrophobicContact CB-CE3 4.35Å; C173-W177 HydrophobicContact CB-CG 3.66Å
174P97.8Very high97.7Very high23 Ų2364.1 Ų64.115%0.14940%0.397CS..PPolyproline II helixtrans-64173.7174.8-22.432.6000114.5G176 W177 D182 I184 Y194P174-G176 PolarHBondContact O-N 3.41Å; P174-W177 VanDerWaalsContact O-CB 3.23Å; P174-W177 WeakPolarHBondContact O-CB 3.37Å; P174-W177 PolarHBondContact O-N 2.92Å; P174-W177 VanDerWaalsContact O-N 3.14Å; P174-D182 WeakPolarHBondContact CD-O 3.46Å; P174-D182 WeakPolarHBondContact CG-O 3.42Å; P174-I184 HydrophobicContact CG-CD1 3.99Å; P174-I184 HydrophobicContact CG-CG1 4.13Å; P174-Y194 HydrophobicContact CB-CE2 4.43Å; P174-Y194 WeakPolarHBondContact CB-OH 3.49Å; P174-Y194 HydrophobicContact CG-CD2 4.41Å; P174-Y194 HydrophobicContact CG-CE1 4.45Å; P174-Y194 HydrophobicContact CG-CE2 3.5Å; P174-Y194 VanDerWaalsContact CG-CE2 3.5Å; P174-Y194 WeakPolarHBondContact CG-OH 3.48Å
175A97.7Very high97.6Very high110 Ų11065.3 Ų65.391%0.90940%0.401SS*.THydrogen-bonded Turntrans-57.2130.8173.700000111.3W177A175-W177 PolarHBondContact O-N 2.81Å
176G96.1Very high97.5Very high57 Ų5767.2 Ų67.259%0.58842%0.418SS*.THydrogen-bonded Turntrans71.29.9-179.900000115.2P174 K178P174-G176 PolarHBondContact O-N 3.41Å; G176-K178 PolarHBondContact O-N 3.15Å
177W98.5Very high97.5Very high9 Ų969.2 Ų69.23%0.03443%0.428CS..  trans-52.5136.2-179.4178.794.1000112.5R158 Q161 A162 F165 C173 P174 A175 P179 S181 T183R158-W177 WeakPolarHBondContact CD-O 3.36Å; R158-W177 VanDerWaalsContact CG-O 3.27Å; R158-W177 WeakPolarHBondContact CG-O 3.47Å; R158-W177 PolarHBondContact NH1-O 3.16Å; Q161-W177 HydrophobicContact CB-CZ3 4.24Å; A162-W177 VanDerWaalsContact CA-CZ3 3.43Å; A162-W177 HydrophobicContact CB-CE3 3.72Å; A162-W177 HydrophobicContact CB-CZ3 3.81Å; F165-W177 HydrophobicContact CB-CH2 3.84Å; F165-W177 HydrophobicContact CB-CZ2 4.13Å; F165-W177 HydrophobicContact CD1-CZ2 4.34Å; F165-W177 HydrophobicContact CD2-CH2 4.23Å; F165-W177 AromaticContact CD2-CZ2 3.87Å; F165-W177 HydrophobicContact CD2-CZ2 3.87Å; F165-W177 HydrophobicContact CE2-CZ2 4.41Å; F165-W177 HydrophobicContact CG-CH2 4.07Å; F165-W177 AromaticContact CG-CZ2 3.83Å; F165-W177 HydrophobicContact CG-CZ2 3.83Å; C173-W177 HydrophobicContact CB-CB 3.78Å; C173-W177 HydrophobicContact CB-CD2 3.92Å; C173-W177 HydrophobicContact CB-CE3 4.35Å; C173-W177 HydrophobicContact CB-CG 3.66Å; P174-W177 VanDerWaalsContact O-CB 3.23Å; P174-W177 WeakPolarHBondContact O-CB 3.37Å; P174-W177 PolarHBondContact O-N 2.92Å; P174-W177 VanDerWaalsContact O-N 3.14Å; A175-W177 PolarHBondContact O-N 2.81Å; W177-P179 HydrophobicContact CH2-CG 4.27Å; W177-P179 HydrophobicContact CZ3-CG 4.4Å; W177-S181 PolarHBondContact NE1-O 3.15Å; W177-T183 VanDerWaalsContact NE1-CG2 3.34Å
178K97.9Very high97.3Very high133 Ų13371.5 Ų71.558%0.57844%0.444SS*.  trans-128.9158.3170.7-68.6-176.4179.8-177.90109.5R158 G176 G180 S181R158-K178 HydrophobicContact CG-CG 4.23Å; G176-K178 PolarHBondContact O-N 3.15Å; K178-G180 PolarHBondContact O-N 2.77Å; K178-S181 PolarHBondContact N-OG 2.88Å; K178-S181 WeakPolarHBondContact O-CB 3.43Å; K178-S181 PolarHBondContact O-N 2.62Å; K178-S181 PolarHBondContact O-OG 3.01Å
179P97.8Very high97.3Very high78 Ų7869.1 Ų69.151%0.50644%0.435SS..THydrogen-bonded Turntrans-47.8129.4175.2-28.635.3000112.5Q161 W177Q161-P179 HydrophobicContact CB-CG 4.26Å; Q161-P179 HydrophobicContact CG-CG 4.4Å; Q161-P179 VanDerWaalsContact OE1-CG 3.24Å; W177-P179 HydrophobicContact CH2-CG 4.27Å; W177-P179 HydrophobicContact CZ3-CG 4.4Å
180G96.7Very high97.2Very high86 Ų8670.6 Ų70.689%0.88744%0.441SS*.THydrogen-bonded Turntrans90.3-6.6-175.900000115.5K178K178-G180 PolarHBondContact O-N 2.77Å
181S97.3Very high97.2Very high56 Ų5669 Ų6939%0.39242%0.422SS..SBendtrans-78.6155.7173.7-49.60000111.7W177 K178W177-S181 PolarHBondContact NE1-O 3.15Å; K178-S181 PolarHBondContact N-OG 2.88Å; K178-S181 WeakPolarHBondContact O-CB 3.43Å; K178-S181 PolarHBondContact O-N 2.62Å; K178-S181 PolarHBondContact O-OG 3.01Å
182D96.9Very high97.2Very high81 Ų8172.4 Ų72.443%0.43344%0.436SS..  trans-59.2149.1174-75.9-35.8000112.5P174 Y194 K197P174-D182 WeakPolarHBondContact CD-O 3.46Å; P174-D182 WeakPolarHBondContact CG-O 3.42Å; D182-Y194 HydrophobicContact CB-CD2 3.85Å; D182-Y194 HydrophobicContact CB-CE2 3.73Å; D182-K197 IonicContact OD1-NZ 3.92Å
183T98Very high97.1Very high30 Ų3073.9 Ų73.918%0.18444%0.438CS..  trans-128.6167.5-176.945.50000111.2F165 E171 W177 Y194F165-T183 HydrophobicContact CD1-CG2 4.27Å; F165-T183 HydrophobicContact CE1-CG2 3.55Å; F165-T183 HydrophobicContact CZ-CG2 3.89Å; E171-T183 VanDerWaalsContact OE2-CB 3.31Å; E171-T183 WeakPolarHBondContact OE2-CB 3.19Å; E171-T183 PolarHBondContact OE2-OG1 3.23Å; W177-T183 VanDerWaalsContact NE1-CG2 3.34Å; T183-Y194 VanDerWaalsContact O-CD2 3.31Å; T183-Y194 WeakPolarHBondContact O-CD2 3.4Å
184I97.9Very high97Very high27 Ų2774 Ų7414%0.13843%0.434CS..BIsolated β-bridgetrans-117.2125.8-177.3-55.2161.3000109.4V172 P174 P186 Y194 F195V172-I184 HydrophobicContact CG2-CB 3.71Å; V172-I184 HydrophobicContact CG2-CD1 4.48Å; V172-I184 HydrophobicContact CG2-CG2 4.3Å; V172-I184 WeakPolarHBondContact CG2-O 3.29Å; V172-I184 PolarHBondContact N-O 2.79Å; V172-I184 PolarHBondContact O-N 3.43Å; P174-I184 HydrophobicContact CG-CD1 3.99Å; P174-I184 HydrophobicContact CG-CG1 4.13Å; I184-P186 WeakPolarHBondContact O-CD 3.37Å; I184-Y194 HydrophobicContact CD1-CD1 3.87Å; I184-Y194 HydrophobicContact CD1-CE1 3.9Å; I184-Y194 HydrophobicContact CD1-CG 4.27Å; I184-Y194 HydrophobicContact CG1-CD1 3.52Å; I184-Y194 HydrophobicContact CG1-CD2 3.74Å; I184-Y194 HydrophobicContact CG1-CE1 3.95Å; I184-Y194 HydrophobicContact CG1-CE2 4.14Å; I184-Y194 HydrophobicContact CG1-CG 3.42Å; I184-Y194 VanDerWaalsContact CG1-CG 3.42Å; I184-F195 HydrophobicContact CD1-CZ 4.5Å
185K97.6Very high96.9Very high71 Ų7178.6 Ų78.631%0.30945%0.452SS..  trans-72.4121.1166.3-69.2165.7-172.5157.80108.3E171 D187 K190 S191 E193E171-K185 HydrophobicContact CG-CG 3.97Å; E171-K185 VanDerWaalsContact OE1-CE 3.29Å; E171-K185 WeakPolarHBondContact OE1-CE 3.49Å; E171-K185 WeakPolarHBondContact OE1-CG 3.38Å; K185-D187 PolarHBondContact O-N 3.06Å; K185-K190 HydrophobicContact CB-CB 3.71Å; K185-K190 HydrophobicContact CB-CD 4.49Å; K185-K190 HydrophobicContact CD-CB 3.99Å; K185-K190 HydrophobicContact CD-CD 4.32Å; K185-K190 HydrophobicContact CG-CB 4.49Å; K185-S191 WeakPolarHBondContact O-CB 3.38Å; K185-E193 IonicContact NZ-OE2 3.43Å; K185-E193 PolarHBondContact NZ-OE2 2.7Å
186P95.9Very high96.8Very high90 Ų9078 Ų7858%0.58444%0.441SS*.SBendtrans-77.161.6-17332.6-37.2000112G170 V172 I184G170-P186 WeakPolarHBondContact O-CD 3.29Å; G170-P186 WeakPolarHBondContact O-CG 3.26Å; V172-P186 HydrophobicContact CG1-CB 4.19Å; V172-P186 HydrophobicContact CG1-CG 4.39Å; I184-P186 WeakPolarHBondContact O-CD 3.37Å
187D97.6Very high96.7Very high75 Ų7580.3 Ų80.340%0.40144%0.435SS..SBendtrans-141.1143.4176.5168-93000109.1K185 Q189 K190 S191K185-D187 PolarHBondContact O-N 3.06Å; D187-Q189 VanDerWaalsContact C-N 3.28Å; D187-Q189 PolarHBondContact O-N 3.17Å; D187-Q189 PolarHBondContact OD1-N 3.47Å; D187-K190 HydrophobicContact CB-CB 4.08Å; D187-K190 HydrophobicContact CB-CD 4.18Å; D187-K190 HydrophobicContact CB-CG 4.26Å; D187-K190 PolarHBondContact O-N 3.24Å; D187-K190 WeakPolarHBondContact OD1-CG 3.22Å; D187-K190 PolarHBondContact OD1-N 2.88Å; D187-S191 WeakPolarHBondContact O-CB 3.42Å; D187-S191 PolarHBondContact O-N 3.41Å; D187-S191 PolarHBondContact O-OG 2.92Å
188V95.4Very high96.1Very high113 Ų11384.2 Ų84.269%0.68545%0.454SS*.THydrogen-bonded Turntrans-60.6-36.1-172.2177.70000112.4S191V188-S191 PolarHBondContact O-OG 3.5Å
189Q96.5Very high94.7Very high119 Ų11991 Ų9156%0.55648%0.484SS*.THydrogen-bonded Turntrans-88.3-44.1179.6-60.7-56.1-30.100111.5D187 S191 K192D187-Q189 VanDerWaalsContact C-N 3.28Å; D187-Q189 PolarHBondContact O-N 3.17Å; D187-Q189 PolarHBondContact OD1-N 3.47Å; Q189-S191 VanDerWaalsContact C-N 3.32Å; Q189-S191 PolarHBondContact O-N 3Å; Q189-K192 WeakPolarHBondContact O-CB 3.43Å; Q189-K192 PolarHBondContact O-N 2.94Å
190K96.2Very high94.6Very high129 Ų12991.7 Ų91.756%0.56148%0.483SS*.THydrogen-bonded Turntrans-68.1-31.1-177-61.9176-178.2176.20112.6K185 D187 K192 E193K185-K190 HydrophobicContact CB-CB 3.71Å; K185-K190 HydrophobicContact CB-CD 4.49Å; K185-K190 HydrophobicContact CD-CB 3.99Å; K185-K190 HydrophobicContact CD-CD 4.32Å; K185-K190 HydrophobicContact CG-CB 4.49Å; D187-K190 HydrophobicContact CB-CB 4.08Å; D187-K190 HydrophobicContact CB-CD 4.18Å; D187-K190 HydrophobicContact CB-CG 4.26Å; D187-K190 PolarHBondContact O-N 3.24Å; D187-K190 WeakPolarHBondContact OD1-CG 3.22Å; D187-K190 PolarHBondContact OD1-N 2.88Å; K190-K192 PolarHBondContact O-N 3.31Å; K190-E193 WeakPolarHBondContact O-CB 3.25Å; K190-E193 PolarHBondContact O-N 2.96Å; K190-E193 VanDerWaalsContact O-N 3.16Å
191S96.8Very high94.5Very high19 Ų1992 Ų9213%0.13346%0.461CS..THydrogen-bonded Turntrans-61.4-24.5177.1590000113.4K185 D187 V188 Q189 E193 Y194 F195K185-S191 WeakPolarHBondContact O-CB 3.38Å; D187-S191 WeakPolarHBondContact O-CB 3.42Å; D187-S191 PolarHBondContact O-N 3.41Å; D187-S191 PolarHBondContact O-OG 2.92Å; V188-S191 PolarHBondContact O-OG 3.5Å; Q189-S191 VanDerWaalsContact C-N 3.32Å; Q189-S191 PolarHBondContact O-N 3Å; S191-E193 PolarHBondContact O-N 2.68Å; S191-Y194 WeakPolarHBondContact O-CB 3.46Å; S191-Y194 PolarHBondContact O-N 2.86Å; S191-F195 WeakPolarHBondContact O-CD2 3.45Å; S191-F195 PolarHBondContact O-N 3.43Å
192K96.3Very high94.3Very high116 Ų11694 Ų9450%0.50447%0.465SS..Hα-helixtrans-60.5-24.9176.4-64.1177.1178.2172.50113.2Q189 K190 Y194 F195 S196Q189-K192 WeakPolarHBondContact O-CB 3.43Å; Q189-K192 PolarHBondContact O-N 2.94Å; K190-K192 PolarHBondContact O-N 3.31Å; K192-Y194 VanDerWaalsContact C-N 3.27Å; K192-Y194 PolarHBondContact O-N 3.35Å; K192-F195 PolarHBondContact O-N 2.75Å; K192-S196 WeakPolarHBondContact O-CB 3.24Å; K192-S196 PolarHBondContact O-N 2.88Å; K192-S196 PolarHBondContact O-OG 3.49Å
193E96.2Very high94.2Very high96 Ų9694.8 Ų94.845%0.44947%0.467SS..Hα-helixtrans-60.3-37.5173.6-172-170.2162.600112K185 K190 S191 S196 K197K185-E193 IonicContact NZ-OE2 3.43Å; K185-E193 PolarHBondContact NZ-OE2 2.7Å; K190-E193 WeakPolarHBondContact O-CB 3.25Å; K190-E193 PolarHBondContact O-N 2.96Å; K190-E193 VanDerWaalsContact O-N 3.16Å; S191-E193 PolarHBondContact O-N 2.68Å; E193-S196 PolarHBondContact O-OG 3.24Å; E193-K197 WeakPolarHBondContact O-CE 3.21Å; E193-K197 WeakPolarHBondContact O-CG 3.02Å
194Y96.4Very high93.9Very high35 Ų3598.8 Ų98.814%0.13749%0.485CS..Hα-helixtrans-74.2-48.5175.1173.4-91.3000111P174 D182 T183 I184 S191 K192 S196 K197 Q198P174-Y194 HydrophobicContact CB-CE2 4.43Å; P174-Y194 WeakPolarHBondContact CB-OH 3.49Å; P174-Y194 HydrophobicContact CG-CD2 4.41Å; P174-Y194 HydrophobicContact CG-CE1 4.45Å; P174-Y194 HydrophobicContact CG-CE2 3.5Å; P174-Y194 VanDerWaalsContact CG-CE2 3.5Å; P174-Y194 WeakPolarHBondContact CG-OH 3.48Å; D182-Y194 HydrophobicContact CB-CD2 3.85Å; D182-Y194 HydrophobicContact CB-CE2 3.73Å; T183-Y194 VanDerWaalsContact O-CD2 3.31Å; T183-Y194 WeakPolarHBondContact O-CD2 3.4Å; I184-Y194 HydrophobicContact CD1-CD1 3.87Å; I184-Y194 HydrophobicContact CD1-CE1 3.9Å; I184-Y194 HydrophobicContact CD1-CG 4.27Å; I184-Y194 HydrophobicContact CG1-CD1 3.52Å; I184-Y194 HydrophobicContact CG1-CD2 3.74Å; I184-Y194 HydrophobicContact CG1-CE1 3.95Å; I184-Y194 HydrophobicContact CG1-CE2 4.14Å; I184-Y194 HydrophobicContact CG1-CG 3.42Å; I184-Y194 VanDerWaalsContact CG1-CG 3.42Å; S191-Y194 WeakPolarHBondContact O-CB 3.46Å; S191-Y194 PolarHBondContact O-N 2.86Å; K192-Y194 VanDerWaalsContact C-N 3.27Å; K192-Y194 PolarHBondContact O-N 3.35Å; Y194-S196 VanDerWaalsContact C-N 3.32Å; Y194-S196 PolarHBondContact O-N 3.1Å; Y194-K197 WeakPolarHBondContact O-CB 3.32Å; Y194-K197 PolarHBondContact O-N 3.23Å; Y194-K197 VanDerWaalsContact O-N 3.15Å; Y194-Q198 HydrophobicContact CD1-CG 4.22Å; Y194-Q198 HydrophobicContact CE1-CG 3.78Å; Y194-Q198 VanDerWaalsContact CZ-NE2 3.31Å; Y194-Q198 PolarHBondContact O-NE2 3.08Å
195F95.8Very high93.7Very high120 Ų120103.6 Ų103.653%0.52651%0.508SS..Hα-helixtrans-67.8-28.7-173.7-68.8-65.6000113.5I184 S191 K192 K197 Q198I184-F195 HydrophobicContact CD1-CZ 4.5Å; S191-F195 WeakPolarHBondContact O-CD2 3.45Å; S191-F195 PolarHBondContact O-N 3.43Å; K192-F195 PolarHBondContact O-N 2.75Å; F195-K197 PolarHBondContact O-N 3.28Å; F195-Q198 PolarHBondContact O-N 3.16Å
196S95.9Very high93.4Very high98 Ų98105.9 Ų105.969%0.68552%0.522SS*.THydrogen-bonded Turntrans-69.2-17.7175.465.50000113.9K192 E193 Y194K192-S196 WeakPolarHBondContact O-CB 3.24Å; K192-S196 PolarHBondContact O-N 2.88Å; K192-S196 PolarHBondContact O-OG 3.49Å; E193-S196 PolarHBondContact O-OG 3.24Å; Y194-S196 VanDerWaalsContact C-N 3.32Å; Y194-S196 PolarHBondContact O-N 3.1Å
197K93.6Very high93.2Very high105 Ų105107.2 Ų107.246%0.45752%0.517SS..THydrogen-bonded Turntrans-88.2-16176.7-61173.5-174.4174.70112.9D182 E193 Y194 F195D182-K197 IonicContact OD1-NZ 3.92Å; E193-K197 WeakPolarHBondContact O-CE 3.21Å; E193-K197 WeakPolarHBondContact O-CG 3.02Å; Y194-K197 WeakPolarHBondContact O-CB 3.32Å; Y194-K197 PolarHBondContact O-N 3.23Å; Y194-K197 VanDerWaalsContact O-N 3.15Å; F195-K197 PolarHBondContact O-N 3.28Å
198Q86.2Confident92.8Very high92 Ų92109.8 Ų109.843%0.4353%0.527SS..  trans-78.4129.9-179.8-53.6-52.4-53.900109.2Y194 F195Y194-Q198 HydrophobicContact CD1-CG 4.22Å; Y194-Q198 HydrophobicContact CE1-CG 3.78Å; Y194-Q198 VanDerWaalsContact CZ-NE2 3.31Å; Y194-Q198 PolarHBondContact O-NE2 3.08Å; F195-Q198 PolarHBondContact O-N 3.16Å
199K68.4Low92.6Very high276 Ų276109.5 Ų109.5100%1.251%0.513SS*.  trans-81.90176.9-72.8-175178.3-179.80111.7

Retrieved 199 of 199 residues in 51.3 ms (Link to these results)

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