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dipeptidase E

Hydrolyzes dipeptides containing N-terminal aspartate residues.

AlphaFold DB (Q9VYH3), UniProt , Accession X2JER0, Species DROME (Drosophila melanogaster, Fruit fly), Gene Dmel\CG2200, Length 240 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
1M55.6Low90Very high244 Ų24440.3 Ų40.3100%1.20224%0.238SC*.  0145.60-65-171.8-160.900107.9
2A73.8Confident90.7Very high84 Ų8437.6 Ų37.669%0.69422%0.223SC*.  trans-59.8141.5169.400000109.2E206A2-E206 HydrophobicContact CB-CG 4.22Å
3S80.8Confident91.1Very high20 Ų2035.1 Ų35.114%0.1421%0.208CC..  trans-75.2143.2179.3-174.10000110.5R5 L115 G205 E206S3-R5 PolarHBondContact O-N 3.29Å; S3-R5 WeakPolarHBondContact OG-CG 3.34Å; S3-L115 WeakPolarHBondContact OG-CD2 3.31Å; S3-L115 PolarHBondContact OG-O 2.85Å; S3-L115 VanDerWaalsContact OG-O 3.1Å; S3-G205 VanDerWaalsContact O-CA 3.31Å; S3-G205 WeakPolarHBondContact O-CA 3.36Å; S3-E206 WeakPolarHBondContact CB-OE1 3.44Å; S3-E206 PolarHBondContact N-OE1 3.18Å
4A92.2Very high91.4Very high42 Ų4245.2 Ų45.235%0.34724%0.241SC..  trans-83.120.6179.600000113.2N6 L115 G118A4-N6 PolarHBondContact O-N 3.11Å; A4-L115 PolarHBondContact N-O 2.94Å; A4-G118 WeakPolarHBondContact O-CA 3.18Å
5R96.2Very high91.7Very high30 Ų3043.4 Ų43.411%0.11323%0.231CC..  trans-48.4135-170.1-56.9-171.5-175.589.3-1.9112.1S3 L7 L115 L154 V203 Q204 G205 E206S3-R5 PolarHBondContact O-N 3.29Å; S3-R5 WeakPolarHBondContact OG-CG 3.34Å; R5-L7 HydrophobicContact CB-CD1 4.44Å; R5-L7 HydrophobicContact CB-CD2 4.42Å; R5-L7 HydrophobicContact CB-CG 4.14Å; R5-L115 HydrophobicContact CG-CD2 3.95Å; R5-L154 VanDerWaalsContact CD-O 3.31Å; R5-L154 WeakPolarHBondContact CD-O 3.16Å; R5-L154 PolarHBondContact NE-O 2.98Å; R5-V203 HydrophobicContact CB-CG1 3.85Å; R5-V203 HydrophobicContact CG-CG1 4.43Å; R5-Q204 CarbonylContact O-C 3.47Å; R5-Q204 WeakPolarHBondContact O-CA 3.43Å; R5-G205 PolarHBondContact NH1-O 3.34Å; R5-G205 PolarHBondContact O-N 3.47Å; R5-E206 VanDerWaalsContact NH1-CD 3.33Å; R5-E206 IonicContact NH1-OE1 2.88Å; R5-E206 PolarHBondContact NH1-OE1 3.36Å; R5-E206 IonicContact NH1-OE2 3.45Å; R5-E206 PolarHBondContact NH1-OE2 3.06Å
6N98Very high91.9Very high22 Ų2252 Ų5212%0.11827%0.269CS..EExtended strand (participates in β ladder)trans-140.479.1171.5-169.810.5000108.9A4 P120 Y121 R202 V203A4-N6 PolarHBondContact O-N 3.11Å; N6-P120 CarbonylContact O-C 3.55Å; N6-P120 VanDerWaalsContact O-CA 3.3Å; N6-P120 WeakPolarHBondContact O-CA 3.25Å; N6-Y121 PolarHBondContact O-N 3.32Å; N6-R202 PolarHBondContact OD1-NH1 2.75Å; N6-R202 PolarHBondContact OD1-NH2 2.51Å; N6-V203 CarbonylContact C-O 3.57Å; N6-V203 WeakPolarHBondContact CA-O 3.44Å
7L98.8Very high92.1Very high0 Ų053.3 Ų53.30%030%0.298CS..EExtended strand (participates in β ladder)trans-113.8146.9-167.7-34.6177.6000111.4R5 L9 V114 Y121 L154 V155 R202 V203R5-L7 HydrophobicContact CB-CD1 4.44Å; R5-L7 HydrophobicContact CB-CD2 4.42Å; R5-L7 HydrophobicContact CB-CG 4.14Å; L7-L9 HydrophobicContact CB-CD2 4.33Å; L7-L9 HydrophobicContact CB-CG 4.32Å; L7-V114 HydrophobicContact CD2-CG1 3.3Å; L7-Y121 CarbonylContact C-O 3.42Å; L7-Y121 VanDerWaalsContact CA-O 3.31Å; L7-Y121 WeakPolarHBondContact CA-O 3.29Å; L7-Y121 HydrophobicContact CD2-CG 4.34Å; L7-L154 HydrophobicContact CD1-CB 3.89Å; L7-L154 HydrophobicContact CD2-CD1 4.3Å; L7-V155 HydrophobicContact CD1-CG1 3.76Å; L7-R202 PolarHBondContact O-NH1 2.61Å; L7-V203 HydrophobicContact CB-CB 3.94Å; L7-V203 HydrophobicContact CB-CG2 4.31Å; L7-V203 HydrophobicContact CD1-CB 4.04Å; L7-V203 HydrophobicContact CD1-CG1 4.33Å; L7-V203 HydrophobicContact CD1-CG2 4.19Å; L7-V203 HydrophobicContact CG-CB 3.94Å; L7-V203 HydrophobicContact CG-CG1 4.45Å; L7-V203 PolarHBondContact N-O 2.98Å; L7-V203 PolarHBondContact O-N 2.71Å
8L98.9Very high92.3Very high0 Ų055.4 Ų55.40%031%0.306CS..EExtended strand (participates in β ladder)trans-129.7112.4161.1-179.666.3000108.4L10 Q27 L28 L31 Y121 V122 G123 V201 L211L8-L10 HydrophobicContact CD1-CD2 4.11Å; L8-L10 HydrophobicContact CD2-CD2 3.9Å; L8-L10 HydrophobicContact CG-CD2 3.72Å; L8-L10 HydrophobicContact CG-CG 4.36Å; L8-Q27 HydrophobicContact CD1-CB 4.04Å; L8-Q27 HydrophobicContact CD2-CB 3.81Å; L8-L28 HydrophobicContact CD2-CD2 3.8Å; L8-L28 HydrophobicContact CD2-CG 4.04Å; L8-L31 HydrophobicContact CB-CD1 3.55Å; L8-Y121 PolarHBondContact N-O 2.84Å; L8-V122 HydrophobicContact CB-CG2 4.4Å; L8-V122 WeakPolarHBondContact O-CA 3.5Å; L8-G123 PolarHBondContact O-N 2.87Å; L8-V201 WeakPolarHBondContact CA-O 3.44Å; L8-L211 HydrophobicContact CD1-CD1 4.4Å
9L98.9Very high92.5Very high0 Ų054.4 Ų54.40%031%0.309CS..EExtended strand (participates in β ladder)trans-109.698-174.7-56-177.9000109L7 Y121 T128 A131 V155 I159 S200 V201L7-L9 HydrophobicContact CB-CD2 4.33Å; L7-L9 HydrophobicContact CB-CG 4.32Å; L9-Y121 HydrophobicContact CD2-CD1 3.87Å; L9-Y121 HydrophobicContact CD2-CE1 3.79Å; L9-T128 HydrophobicContact CB-CG2 3.95Å; L9-A131 HydrophobicContact CD1-CB 4.4Å; L9-A131 HydrophobicContact CD2-CB 3.57Å; L9-V155 HydrophobicContact CD1-CG1 4.2Å; L9-V155 HydrophobicContact CD1-CG2 4.32Å; L9-I159 HydrophobicContact CB-CD1 4.33Å; L9-I159 HydrophobicContact CD1-CD1 3.67Å; L9-S200 CarbonylContact O-C 3.54Å; L9-S200 WeakPolarHBondContact O-CA 3.05Å; L9-S200 WeakPolarHBondContact O-CB 3.26Å; L9-V201 HydrophobicContact CB-CB 4.35Å; L9-V201 PolarHBondContact N-O 2.88Å; L9-V201 PolarHBondContact O-N 2.81Å
10L98.8Very high92.7Very high1 Ų154.1 Ų54.11%0.00530%0.303CS..EExtended strand (participates in β ladder)trans-83141-176.2-52177.4000110.7L8 S12 L21 A24 V122 G123 S125 T128L8-L10 HydrophobicContact CD1-CD2 4.11Å; L8-L10 HydrophobicContact CD2-CD2 3.9Å; L8-L10 HydrophobicContact CG-CD2 3.72Å; L8-L10 HydrophobicContact CG-CG 4.36Å; L10-S12 VanDerWaalsContact C-N 3.27Å; L10-S12 PolarHBondContact O-N 2.84Å; L10-L21 HydrophobicContact CD1-CD2 4.01Å; L10-A24 HydrophobicContact CD1-CB 4.08Å; L10-A24 HydrophobicContact CD2-CB 3.85Å; L10-V122 HydrophobicContact CD1-CG1 4.25Å; L10-G123 WeakPolarHBondContact CB-O 3.45Å; L10-G123 PolarHBondContact N-O 3.43Å; L10-S125 PolarHBondContact O-N 3.46Å; L10-T128 PolarHBondContact N-OG1 3.02Å; L10-T128 WeakPolarHBondContact O-CB 3.47Å; L10-T128 PolarHBondContact O-OG1 2.86Å
11S98.5Very high93Very high0 Ų051.5 Ų51.50%029%0.288CS..SBendtrans-59.3-43167.970.80000110.8P161 H162 R196 E197 G198 T199S11-P161 VanDerWaalsContact O-CB 3.23Å; S11-P161 WeakPolarHBondContact O-CB 3.46Å; S11-H162 PolarHBondContact O-CD2 3.27Å; S11-H162 PolarHBondContact O-NE2 2.84Å; S11-R196 WeakPolarHBondContact CB-O 3.23Å; S11-R196 PolarHBondContact OG-O 3.47Å; S11-E197 WeakPolarHBondContact OG-CA 3.26Å; S11-G198 PolarHBondContact OG-N 2.96Å; S11-T199 WeakPolarHBondContact CB-O 3.21Å; S11-T199 PolarHBondContact N-O 3.39Å; S11-T199 PolarHBondContact OG-O 2.95Å
12S97.7Very high95Very high8 Ų844.7 Ų44.76%0.05625%0.254CS..  trans-157.1161.5-177.7-167.20000111.6L10 R14 H23 S124 H162L10-S12 VanDerWaalsContact C-N 3.27Å; L10-S12 PolarHBondContact O-N 2.84Å; S12-R14 VanDerWaalsContact C-N 3.31Å; S12-R14 VanDerWaalsContact CB-O 3.31Å; S12-R14 WeakPolarHBondContact CB-O 3.4Å; S12-R14 PolarHBondContact OG-N 3.22Å; S12-R14 VanDerWaalsContact OG-N 3.08Å; S12-R14 PolarHBondContact OG-O 2.81Å; S12-H23 PolarHBondContact O-CE1 2.96Å; S12-H23 PolarHBondContact O-NE2 3.14Å; S12-S124 VanDerWaalsContact C-OG 3.31Å; S12-H162 WeakPolarHBondContact CB-CE1 3.48Å; S12-H162 PolarHBondContact OG-CE1 3.38Å; S12-H162 PolarHBondContact OG-NE2 3.2Å
13S96.3Very high96.1Very high5 Ų542.4 Ų42.44%0.03523%0.229CC..SBendtrans-85.4-8.3164.8-51.40000112.4Y20 L21 S124S13-Y20 WeakPolarHBondContact CB-OH 3.45Å; S13-Y20 PolarHBondContact OG-OH 3.28Å; S13-Y20 VanDerWaalsContact OG-OH 3.06Å; S13-L21 PolarHBondContact O-N 2.84Å; S13-S124 PolarHBondContact N-OG 3.03Å; S13-S124 WeakPolarHBondContact OG-CB 3.49Å; S13-S124 PolarHBondContact OG-OG 3.07Å
14R95.7Very high96.9Very high177 Ų17741.5 Ų41.567%0.66822%0.222SC*.  trans-120.1142.2-177.6-64.8-178.6178.7-178.7-0.9109.7S12 Y20S12-R14 VanDerWaalsContact C-N 3.31Å; S12-R14 VanDerWaalsContact CB-O 3.31Å; S12-R14 WeakPolarHBondContact CB-O 3.4Å; S12-R14 PolarHBondContact OG-N 3.22Å; S12-R14 VanDerWaalsContact OG-N 3.08Å; S12-R14 PolarHBondContact OG-O 2.81Å; R14-Y20 HydrophobicContact CG-CD2 3.95Å; R14-Y20 HydrophobicContact CG-CE2 4.27Å
15L95.4Very high97.2Very high18 Ų1844.6 Ų44.69%0.09423%0.225CC..  trans-143135.9172.2-178.962000107.4G17 H18 H23 E197L15-G17 PolarHBondContact O-N 2.65Å; L15-H18 HydrophobicContact CB-CB 4.37Å; L15-H18 PolarHBondContact O-N 2.72Å; L15-H23 HydrophobicContact CB-CB 4.08Å; L15-H23 HydrophobicContact CD2-CB 3.56Å; L15-H23 HydrophobicContact CG-CB 4.47Å; L15-E197 HydrophobicContact CD1-CB 3.84Å
16H94.6Very high97.3Very high181 Ų18145.8 Ų45.884%0.83825%0.247SC*.THydrogen-bonded Turntrans-54.1132.8177.8-17981000111H18H16-H18 VanDerWaalsContact C-N 3.34Å
17G95.7Very high97.3Very high74 Ų7446.3 Ų46.376%0.76325%0.248SC*.THydrogen-bonded Turntrans84.4-1.2-177.800000115.4L15L15-G17 PolarHBondContact O-N 2.65Å
18H95.2Very high97.3Very high92 Ų9246.3 Ų46.343%0.42625%0.248SC..SBendtrans-121.4153.6-180-67.7-91.9000112.6L15 H16 E22 H23L15-H18 HydrophobicContact CB-CB 4.37Å; L15-H18 PolarHBondContact O-N 2.72Å; H16-H18 VanDerWaalsContact C-N 3.34Å; H18-E22 HydrophobicContact CB-CB 4.3Å; H18-H23 HydrophobicContact CB-CB 4.36Å
19G96.1Very high97.2Very high36 Ų3647.9 Ų47.937%0.37126%0.256SS..  trans-64.5168.6163.500000112.7L21 E22G19-L21 PolarHBondContact O-N 3.34Å; G19-E22 PolarHBondContact N-OE2 2.75Å; G19-E22 WeakPolarHBondContact O-CB 3.38Å; G19-E22 PolarHBondContact O-N 3.12Å; G19-E22 VanDerWaalsContact O-N 3.14Å
20Y97.6Very high97.2Very high48 Ų4852.2 Ų52.219%0.18828%0.279CS..THydrogen-bonded Turntrans-59.1124177.1-169.4-102.5000110.4S13 R14 E22 Y53 T56 V57 A60S13-Y20 WeakPolarHBondContact CB-OH 3.45Å; S13-Y20 PolarHBondContact OG-OH 3.28Å; S13-Y20 VanDerWaalsContact OG-OH 3.06Å; R14-Y20 HydrophobicContact CG-CD2 3.95Å; R14-Y20 HydrophobicContact CG-CE2 4.27Å; Y20-E22 PolarHBondContact O-N 2.9Å; Y20-E22 VanDerWaalsContact O-N 3.07Å; Y20-Y53 WeakPolarHBondContact OH-CE2 3.2Å; Y20-Y53 PolarHBondContact OH-OH 3.38Å; Y20-T56 HydrophobicContact CD1-CG2 4.08Å; Y20-T56 HydrophobicContact CE1-CG2 4.13Å; Y20-T56 HydrophobicContact CG-CG2 4.35Å; Y20-V57 HydrophobicContact CE1-CG2 4.08Å; Y20-A60 HydrophobicContact CD1-CB 3.99Å
21L98.1Very high97.2Very high0 Ų052.1 Ų52.10%028%0.279CS..THydrogen-bonded Turntrans62.5-2.6-174.9-61.2165.3000116.6L10 S13 G19 H23 A24 R25 L28 A60 L61 W64 F88L10-L21 HydrophobicContact CD1-CD2 4.01Å; S13-L21 PolarHBondContact O-N 2.84Å; G19-L21 PolarHBondContact O-N 3.34Å; L21-H23 VanDerWaalsContact C-N 3.33Å; L21-H23 PolarHBondContact O-N 3.14Å; L21-A24 CarbonylContact O-C 3.57Å; L21-A24 PolarHBondContact O-N 3.34Å; L21-R25 PolarHBondContact O-N 2.97Å; L21-L28 HydrophobicContact CB-CD1 4.13Å; L21-L28 HydrophobicContact CD2-CD1 4.26Å; L21-A60 HydrophobicContact CD1-CB 4.15Å; L21-L61 HydrophobicContact CD1-CD2 4.29Å; L21-W64 HydrophobicContact CB-CH2 4Å; L21-W64 HydrophobicContact CB-CZ3 4.46Å; L21-F88 HydrophobicContact CD1-CE1 3.68Å; L21-F88 HydrophobicContact CD1-CZ 4.16Å; L21-F88 HydrophobicContact CD2-CE1 4.17Å; L21-F88 HydrophobicContact CD2-CZ 3.91Å
22E97.7Very high97.2Very high101 Ų10152.1 Ų52.147%0.47228%0.279SS..G310 helixtrans-60.6-40.7-171.4-179.7176-139.900112.7H18 G19 Y20 A24 R25H18-E22 HydrophobicContact CB-CB 4.3Å; G19-E22 PolarHBondContact N-OE2 2.75Å; G19-E22 WeakPolarHBondContact O-CB 3.38Å; G19-E22 PolarHBondContact O-N 3.12Å; G19-E22 VanDerWaalsContact O-N 3.14Å; Y20-E22 PolarHBondContact O-N 2.9Å; Y20-E22 VanDerWaalsContact O-N 3.07Å; E22-A24 PolarHBondContact O-N 3.5Å; E22-R25 WeakPolarHBondContact O-CB 3.38Å; E22-R25 PolarHBondContact O-N 3.38Å
23H97.1Very high97.2Very high36 Ų3657.1 Ų57.117%0.16730%0.299CS..G310 helixtrans-60.1-26.3176.168.3-81.4000113.6S12 L15 H18 L21S12-H23 PolarHBondContact O-CE1 2.96Å; S12-H23 PolarHBondContact O-NE2 3.14Å; L15-H23 HydrophobicContact CB-CB 4.08Å; L15-H23 HydrophobicContact CD2-CB 3.56Å; L15-H23 HydrophobicContact CG-CB 4.47Å; H18-H23 HydrophobicContact CB-CB 4.36Å; L21-H23 VanDerWaalsContact C-N 3.33Å; L21-H23 PolarHBondContact O-N 3.14Å
24A97.6Very high97.2Very high0 Ų060.1 Ų60.10%032%0.32CS..G310 helixtrans-98.93.8179.300000112.8L10 L21 E22 G26 Q27 L28L10-A24 HydrophobicContact CD1-CB 4.08Å; L10-A24 HydrophobicContact CD2-CB 3.85Å; L21-A24 CarbonylContact O-C 3.57Å; L21-A24 PolarHBondContact O-N 3.34Å; E22-A24 PolarHBondContact O-N 3.5Å; A24-G26 PolarHBondContact O-N 2.89Å; A24-Q27 WeakPolarHBondContact O-CB 3.48Å; A24-Q27 PolarHBondContact O-N 3.39Å; A24-L28 HydrophobicContact CB-CD1 4.06Å; A24-L28 HydrophobicContact CB-CG 4.4Å; A24-L28 WeakPolarHBondContact O-CG 3.3Å; A24-L28 PolarHBondContact O-N 2.72Å
25R98Very high97.2Very high107 Ų10753.4 Ų53.440%0.40430%0.302SS..Hα-helixtrans-51.3-51.8-173.5177177.9177.71712.7112.8L21 E22 Q27 L28 E29 W64L21-R25 PolarHBondContact O-N 2.97Å; E22-R25 WeakPolarHBondContact O-CB 3.38Å; E22-R25 PolarHBondContact O-N 3.38Å; R25-Q27 VanDerWaalsContact C-N 3.26Å; R25-Q27 PolarHBondContact O-N 3.36Å; R25-L28 PolarHBondContact O-N 2.88Å; R25-E29 HydrophobicContact CG-CG 4.27Å; R25-E29 IonicContact CZ-OE1 2.82Å; R25-E29 IonicContact NE-OE1 3.67Å; R25-E29 PolarHBondContact NE-OE1 3.18Å; R25-E29 IonicContact NH2-OE1 3.8Å; R25-E29 PolarHBondContact NH2-OE1 3.33Å; R25-E29 WeakPolarHBondContact O-CB 3.24Å; R25-E29 WeakPolarHBondContact O-CG 3.24Å; R25-E29 PolarHBondContact O-N 2.71Å; R25-W64 HydrophobicContact CB-CE3 4.45Å; R25-W64 HydrophobicContact CB-CH2 3.7Å; R25-W64 HydrophobicContact CB-CZ2 3.85Å; R25-W64 HydrophobicContact CB-CZ3 4.01Å; R25-W64 HydrophobicContact CG-CD2 3.82Å; R25-W64 HydrophobicContact CG-CE3 3.95Å; R25-W64 HydrophobicContact CG-CG 4.47Å; R25-W64 HydrophobicContact CG-CH2 3.97Å; R25-W64 HydrophobicContact CG-CZ2 3.84Å; R25-W64 HydrophobicContact CG-CZ3 4.02Å; R25-W64 VanDerWaalsContact CZ-CD1 3.44Å
26G97.8Very high97.3Very high56 Ų5658.5 Ų58.558%0.57733%0.33SS*.Hα-helixtrans-59.7-38.1-178.100000112.7A24 D30A24-G26 PolarHBondContact O-N 2.89Å; G26-D30 WeakPolarHBondContact O-CB 3.4Å; G26-D30 PolarHBondContact O-N 3.16Å
27Q98.1Very high97.5Very high33 Ų3350 Ų5015%0.15429%0.291CS..Hα-helixtrans-71.8-40.6179.9-52.9172.1-10.500111.7L8 A24 R25 L31 S200 L211L8-Q27 HydrophobicContact CD1-CB 4.04Å; L8-Q27 HydrophobicContact CD2-CB 3.81Å; A24-Q27 WeakPolarHBondContact O-CB 3.48Å; A24-Q27 PolarHBondContact O-N 3.39Å; R25-Q27 VanDerWaalsContact C-N 3.26Å; R25-Q27 PolarHBondContact O-N 3.36Å; Q27-L31 WeakPolarHBondContact O-CB 3.39Å; Q27-L31 PolarHBondContact O-N 3.05Å; Q27-L31 VanDerWaalsContact O-N 3.08Å; Q27-S200 VanDerWaalsContact CD-OG 3.24Å; Q27-S200 PolarHBondContact NE2-OG 3.48Å; Q27-S200 PolarHBondContact OE1-OG 2.97Å; Q27-L211 HydrophobicContact CB-CD1 4.44Å; Q27-L211 HydrophobicContact CG-CD1 3.91Å; Q27-L211 VanDerWaalsContact NE2-CB 3.28Å
28L98.8Very high97.7Very high0 Ų052.7 Ų52.70%028%0.281CS..Hα-helixtrans-66.8-46.7176-71.8164.8000111.1L8 L21 A24 R25 D30 L31 F32 L61 W64 V122L8-L28 HydrophobicContact CD2-CD2 3.8Å; L8-L28 HydrophobicContact CD2-CG 4.04Å; L21-L28 HydrophobicContact CB-CD1 4.13Å; L21-L28 HydrophobicContact CD2-CD1 4.26Å; A24-L28 HydrophobicContact CB-CD1 4.06Å; A24-L28 HydrophobicContact CB-CG 4.4Å; A24-L28 WeakPolarHBondContact O-CG 3.3Å; A24-L28 PolarHBondContact O-N 2.72Å; R25-L28 PolarHBondContact O-N 2.88Å; L28-D30 PolarHBondContact O-N 2.99Å; L28-L31 PolarHBondContact O-N 3.28Å; L28-F32 HydrophobicContact CB-CD2 4.37Å; L28-F32 HydrophobicContact CB-CE2 4.13Å; L28-F32 HydrophobicContact CD2-CE2 3.96Å; L28-F32 HydrophobicContact CD2-CZ 4.03Å; L28-F32 WeakPolarHBondContact O-CB 3.47Å; L28-F32 WeakPolarHBondContact O-CD2 3.15Å; L28-F32 VanDerWaalsContact O-CG 3.26Å; L28-F32 WeakPolarHBondContact O-CG 3.45Å; L28-F32 PolarHBondContact O-N 3.01Å; L28-L61 HydrophobicContact CD1-CD2 4.32Å; L28-W64 HydrophobicContact CD1-CZ3 3.9Å; L28-V122 HydrophobicContact CD2-CG1 3.82Å; L28-V122 HydrophobicContact CD2-CG2 3.92Å
29E98.5Very high97.8Very high33 Ų3350 Ų5015%0.15427%0.271CS..Hα-helixtrans-60.2-44.5176.1-77-168.3-17400111.5R25 K33 F66R25-E29 HydrophobicContact CG-CG 4.27Å; R25-E29 IonicContact CZ-OE1 2.82Å; R25-E29 IonicContact NE-OE1 3.67Å; R25-E29 PolarHBondContact NE-OE1 3.18Å; R25-E29 IonicContact NH2-OE1 3.8Å; R25-E29 PolarHBondContact NH2-OE1 3.33Å; R25-E29 WeakPolarHBondContact O-CB 3.24Å; R25-E29 WeakPolarHBondContact O-CG 3.24Å; R25-E29 PolarHBondContact O-N 2.71Å; E29-K33 HydrophobicContact CB-CD 4.29Å; E29-K33 WeakPolarHBondContact O-CB 3.13Å; E29-K33 WeakPolarHBondContact O-CD 3.2Å; E29-K33 WeakPolarHBondContact O-CG 3.41Å; E29-K33 PolarHBondContact O-N 3.06Å; E29-K33 IonicContact OE2-NZ 2.98Å; E29-K33 PolarHBondContact OE2-NZ 3.2Å; E29-F66 HydrophobicContact CG-CE2 4.1Å
30D97.9Very high98Very high90 Ų9048.2 Ų48.248%0.48125%0.253SS..Hα-helixtrans-57.6-54.9176.3175.871.1000111.7G26 L28 F32 K33 S34G26-D30 WeakPolarHBondContact O-CB 3.4Å; G26-D30 PolarHBondContact O-N 3.16Å; L28-D30 PolarHBondContact O-N 2.99Å; D30-F32 PolarHBondContact O-N 3.47Å; D30-K33 PolarHBondContact O-N 2.91Å; D30-S34 WeakPolarHBondContact O-CB 3.17Å; D30-S34 PolarHBondContact O-N 2.87Å; D30-S34 PolarHBondContact O-OG 3.48Å
31L98.5Very high98Very high0 Ų046.3 Ų46.30%025%0.246CC..Hα-helixtrans-58.9-50.2-179.1178.3152000111.3L8 Q27 L28 S34 A35 P120 V122L8-L31 HydrophobicContact CB-CD1 3.55Å; Q27-L31 WeakPolarHBondContact O-CB 3.39Å; Q27-L31 PolarHBondContact O-N 3.05Å; Q27-L31 VanDerWaalsContact O-N 3.08Å; L28-L31 PolarHBondContact O-N 3.28Å; L31-S34 PolarHBondContact O-OG 3.18Å; L31-A35 PolarHBondContact O-N 3.17Å; L31-P120 HydrophobicContact CD2-CB 3.6Å; L31-P120 HydrophobicContact CG-CB 4.37Å; L31-V122 HydrophobicContact CD1-CG2 4.49Å; L31-V122 HydrophobicContact CD2-CG2 4.25Å
32F98.6Very high98.1Very high0 Ų046.3 Ų46.30%025%0.246CC..Hα-helixtrans-68.7-42.5-177-66.4-31.9000112.7L28 D30 A35 N36 V37 V40 L61 F66 A86 V122L28-F32 HydrophobicContact CB-CD2 4.37Å; L28-F32 HydrophobicContact CB-CE2 4.13Å; L28-F32 HydrophobicContact CD2-CE2 3.96Å; L28-F32 HydrophobicContact CD2-CZ 4.03Å; L28-F32 WeakPolarHBondContact O-CB 3.47Å; L28-F32 WeakPolarHBondContact O-CD2 3.15Å; L28-F32 VanDerWaalsContact O-CG 3.26Å; L28-F32 WeakPolarHBondContact O-CG 3.45Å; L28-F32 PolarHBondContact O-N 3.01Å; D30-F32 PolarHBondContact O-N 3.47Å; F32-A35 CarbonylContact O-C 3.51Å; F32-A35 PolarHBondContact O-N 3.19Å; F32-N36 PolarHBondContact O-N 3.34Å; F32-V37 HydrophobicContact CB-CB 3.9Å; F32-V37 HydrophobicContact CB-CG1 4.38Å; F32-V37 HydrophobicContact CB-CG2 4.38Å; F32-V37 HydrophobicContact CD1-CB 4.2Å; F32-V37 HydrophobicContact CD1-CG1 4.09Å; F32-V37 HydrophobicContact CD1-CG2 4.17Å; F32-V37 HydrophobicContact CG-CB 4.34Å; F32-V37 HydrophobicContact CG-CG1 4.35Å; F32-V37 WeakPolarHBondContact O-CB 3.43Å; F32-V37 PolarHBondContact O-N 3.06Å; F32-V40 HydrophobicContact CD1-CG2 4.25Å; F32-V40 HydrophobicContact CD2-CG2 4.24Å; F32-V40 HydrophobicContact CE1-CG2 3.85Å; F32-V40 HydrophobicContact CE2-CG2 3.81Å; F32-V40 HydrophobicContact CG-CG2 4.46Å; F32-V40 HydrophobicContact CZ-CG1 4.2Å; F32-V40 HydrophobicContact CZ-CG2 3.61Å; F32-L61 HydrophobicContact CE2-CD1 4.27Å; F32-F66 HydrophobicContact CB-CD1 3.96Å; F32-F66 HydrophobicContact CB-CE1 3.33Å; F32-F66 HydrophobicContact CB-CE2 4.3Å; F32-F66 HydrophobicContact CB-CZ 3.52Å; F32-F66 HydrophobicContact CD2-CD1 4.21Å; F32-F66 HydrophobicContact CD2-CD2 4.02Å; F32-F66 HydrophobicContact CD2-CE1 4.18Å; F32-F66 AromaticContact CD2-CE2 3.97Å; F32-F66 HydrophobicContact CD2-CE2 3.97Å; F32-F66 HydrophobicContact CD2-CG 4.13Å; F32-F66 HydrophobicContact CD2-CZ 4.05Å; F32-F66 HydrophobicContact CG-CD1 4.37Å; F32-F66 HydrophobicContact CG-CE1 4.16Å; F32-F66 HydrophobicContact CG-CZ 4.29Å; F32-A86 HydrophobicContact CD1-CB 4.05Å; F32-A86 HydrophobicContact CE1-CB 3.87Å; F32-V122 HydrophobicContact CE1-CG2 3.79Å; F32-V122 HydrophobicContact CZ-CG2 3.76Å
33K98.2Very high98.1Very high113 Ų11341.5 Ų41.549%0.49122%0.224SC..Hα-helixtrans-67.1-41.6178.4-70.3169.4-179.1171.60111.4E29 D30 A35 N36 F66E29-K33 HydrophobicContact CB-CD 4.29Å; E29-K33 WeakPolarHBondContact O-CB 3.13Å; E29-K33 WeakPolarHBondContact O-CD 3.2Å; E29-K33 WeakPolarHBondContact O-CG 3.41Å; E29-K33 PolarHBondContact O-N 3.06Å; E29-K33 IonicContact OE2-NZ 2.98Å; E29-K33 PolarHBondContact OE2-NZ 3.2Å; D30-K33 PolarHBondContact O-N 2.91Å; K33-A35 PolarHBondContact O-N 2.86Å; K33-N36 PolarHBondContact O-N 3.48Å; K33-F66 HydrophobicContact CG-CZ 4.13Å
34S96.2Very high98.2Very high67 Ų6739.8 Ų39.847%0.46922%0.216SC..Hα-helixtrans-59.4-29177.775.70000113.2D30 L31D30-S34 WeakPolarHBondContact O-CB 3.17Å; D30-S34 PolarHBondContact O-N 2.87Å; D30-S34 PolarHBondContact O-OG 3.48Å; L31-S34 PolarHBondContact O-OG 3.18Å
35A96.5Very high98.3Very high36 Ų3639.9 Ų39.930%0.29822%0.216SC..THydrogen-bonded Turntrans-102.11118000000113.3L31 F32 K33 V37 P120L31-A35 PolarHBondContact O-N 3.17Å; F32-A35 CarbonylContact O-C 3.51Å; F32-A35 PolarHBondContact O-N 3.19Å; K33-A35 PolarHBondContact O-N 2.86Å; A35-V37 HydrophobicContact CB-CG2 3.91Å; A35-V37 PolarHBondContact O-N 3.24Å; A35-P120 HydrophobicContact CB-CG 3.55Å
36N97.6Very high98.3Very high126 Ų12634.9 Ų34.967%0.67420%0.198SC*.THydrogen-bonded Turntrans54.431.3-178.1-63.5-60.7000114.6F32 K33 K38F32-N36 PolarHBondContact O-N 3.34Å; K33-N36 PolarHBondContact O-N 3.48Å; N36-K38 PolarHBondContact O-N 3.28Å
37V98.6Very high98.3Very high2 Ų235.9 Ų35.91%0.01219%0.189CC..  trans-70130.3-179.4179.60000109.8F32 A35 V40 F66 Q85 A86 P120F32-V37 HydrophobicContact CB-CB 3.9Å; F32-V37 HydrophobicContact CB-CG1 4.38Å; F32-V37 HydrophobicContact CB-CG2 4.38Å; F32-V37 HydrophobicContact CD1-CB 4.2Å; F32-V37 HydrophobicContact CD1-CG1 4.09Å; F32-V37 HydrophobicContact CD1-CG2 4.17Å; F32-V37 HydrophobicContact CG-CB 4.34Å; F32-V37 HydrophobicContact CG-CG1 4.35Å; F32-V37 WeakPolarHBondContact O-CB 3.43Å; F32-V37 PolarHBondContact O-N 3.06Å; A35-V37 HydrophobicContact CB-CG2 3.91Å; A35-V37 PolarHBondContact O-N 3.24Å; V37-V40 HydrophobicContact CG1-CG2 3.96Å; V37-F66 WeakPolarHBondContact O-CD1 3.26Å; V37-F66 WeakPolarHBondContact O-CE1 3.34Å; V37-Q85 HydrophobicContact CB-CB 4.46Å; V37-Q85 HydrophobicContact CG1-CB 4.15Å; V37-Q85 HydrophobicContact CG2-CB 4.29Å; V37-Q85 WeakPolarHBondContact CG2-O 3.47Å; V37-A86 HydrophobicContact CG1-CB 3.87Å; V37-A86 HydrophobicContact CG2-CB 3.81Å; V37-P120 HydrophobicContact CG2-CG 4.35Å
38K98.5Very high98.2Very high131 Ų13146 Ų4657%0.5723%0.226SC*.SBendtrans-112.2-34.1170.8-57.7-57.5178.5-171.20111.5N36 N67N36-K38 PolarHBondContact O-N 3.28Å; K38-N67 PolarHBondContact O-N 3.06Å
39T98.8Very high98.1Very high34 Ų3450.2 Ų50.221%0.20925%0.249CC..EExtended strand (participates in β ladder)trans-124.6126.9178.9-580000110.5N67 E69T39-N67 CarbonylContact C-O 3.47Å; T39-N67 WeakPolarHBondContact CA-O 3.18Å; T39-N67 HydrophobicContact CG2-CB 4.24Å; T39-E69 HydrophobicContact CG2-CB 4.4Å; T39-E69 HydrophobicContact CG2-CG 3.76Å
40V98.9Very high98.1Very high0 Ų051.1 Ų51.10%025%0.253CS..EExtended strand (participates in β ladder)trans-97.7123.9173.4-178.60000108.8F32 V37 F42 L61 F66 N67 V68 E69 F88F32-V40 HydrophobicContact CD1-CG2 4.25Å; F32-V40 HydrophobicContact CD2-CG2 4.24Å; F32-V40 HydrophobicContact CE1-CG2 3.85Å; F32-V40 HydrophobicContact CE2-CG2 3.81Å; F32-V40 HydrophobicContact CG-CG2 4.46Å; F32-V40 HydrophobicContact CZ-CG1 4.2Å; F32-V40 HydrophobicContact CZ-CG2 3.61Å; V37-V40 HydrophobicContact CG1-CG2 3.96Å; V40-F42 PolarHBondContact O-N 3.19Å; V40-L61 HydrophobicContact CG2-CD1 4.36Å; V40-F66 HydrophobicContact CG2-CB 4.39Å; V40-N67 PolarHBondContact N-O 2.89Å; V40-V68 WeakPolarHBondContact O-CA 3.47Å; V40-E69 PolarHBondContact O-N 2.84Å; V40-E69 VanDerWaalsContact O-N 3.07Å; V40-F88 HydrophobicContact CG1-CB 3.62Å
41L98.9Very high98.2Very high7 Ų751.8 Ų51.84%0.03726%0.256CS..EExtended strand (participates in β ladder)trans-86.4107.1173.4-177.565.4000109.2E69 L71 K74 A80 L81 A84 A86 I87 F88L41-E69 CarbonylContact C-O 3.58Å; L41-E69 HydrophobicContact CD1-CB 4.46Å; L41-L71 HydrophobicContact CD1-CB 4.12Å; L41-L71 HydrophobicContact CD1-CD1 4.33Å; L41-L71 HydrophobicContact CD2-CD1 4.11Å; L41-L71 HydrophobicContact CG-CB 4.28Å; L41-L71 HydrophobicContact CG-CD1 4.45Å; L41-K74 HydrophobicContact CD1-CG 4.31Å; L41-A80 HydrophobicContact CD2-CB 4.2Å; L41-A80 WeakPolarHBondContact CD2-O 3.36Å; L41-L81 HydrophobicContact CD2-CD2 4.15Å; L41-A84 HydrophobicContact CB-CB 4.09Å; L41-A84 HydrophobicContact CD2-CB 3.73Å; L41-A86 PolarHBondContact N-O 3.43Å; L41-I87 HydrophobicContact CB-CG2 4.21Å; L41-I87 HydrophobicContact CD2-CG2 4.26Å; L41-I87 VanDerWaalsContact O-CA 3.25Å; L41-I87 WeakPolarHBondContact O-CA 3.37Å; L41-F88 PolarHBondContact O-N 2.67Å
42F98.9Very high98.2Very high0 Ų058.6 Ų58.60%029%0.286CS..EExtended strand (participates in β ladder)trans-85.9135.8-176.6-176.6-119.1000111.7V40 P44 Y53 T54 V57 V68 E69 L71 F88V40-F42 PolarHBondContact O-N 3.19Å; F42-P44 HydrophobicContact CD1-CB 3.86Å; F42-P44 HydrophobicContact CE1-CB 3.53Å; F42-P44 HydrophobicContact CZ-CB 4.41Å; F42-P44 WeakPolarHBondContact O-CD 3.14Å; F42-Y53 AromaticContact CE1-CD1 3.81Å; F42-Y53 HydrophobicContact CE1-CD1 3.81Å; F42-Y53 HydrophobicContact CE1-CD2 4.15Å; F42-Y53 HydrophobicContact CE1-CE1 4.09Å; F42-Y53 HydrophobicContact CE1-CE2 4.37Å; F42-Y53 AromaticContact CE1-CG 3.85Å; F42-Y53 HydrophobicContact CE1-CG 3.85Å; F42-Y53 AromaticContact CZ-CD1 3.8Å; F42-Y53 HydrophobicContact CZ-CD1 3.8Å; F42-Y53 HydrophobicContact CZ-CD2 4.12Å; F42-Y53 AromaticContact CZ-CE1 3.57Å; F42-Y53 HydrophobicContact CZ-CE1 3.57Å; F42-Y53 AromaticContact CZ-CE2 3.88Å; F42-Y53 HydrophobicContact CZ-CE2 3.88Å; F42-Y53 HydrophobicContact CZ-CG 4.08Å; F42-Y53 AromaticContact CZ-CZ 3.6Å; F42-T54 HydrophobicContact CD1-CG2 4.35Å; F42-V57 HydrophobicContact CD1-CG2 4.26Å; F42-V57 HydrophobicContact CD2-CB 4.4Å; F42-V57 HydrophobicContact CD2-CG1 4.12Å; F42-V57 HydrophobicContact CD2-CG2 4.04Å; F42-V57 HydrophobicContact CE1-CG2 3.83Å; F42-V57 HydrophobicContact CE2-CB 4.49Å; F42-V57 HydrophobicContact CE2-CG1 4.46Å; F42-V57 HydrophobicContact CE2-CG2 3.66Å; F42-V57 HydrophobicContact CG-CB 4.45Å; F42-V57 HydrophobicContact CG-CG1 4.42Å; F42-V57 HydrophobicContact CG-CG2 4.35Å; F42-V57 HydrophobicContact CZ-CG2 3.54Å; F42-V68 HydrophobicContact CB-CG1 3.8Å; F42-E69 PolarHBondContact N-O 3.2Å; F42-L71 WeakPolarHBondContact O-CB 3.45Å; F42-L71 PolarHBondContact O-N 3.27Å; F42-F88 CarbonylContact C-O 3.53Å; F42-F88 WeakPolarHBondContact CA-O 3.47Å; F42-F88 HydrophobicContact CD2-CB 4.08Å; F42-F88 HydrophobicContact CD2-CD1 4.23Å; F42-F88 HydrophobicContact CD2-CD2 4.4Å; F42-F88 AromaticContact CD2-CG 3.98Å; F42-F88 HydrophobicContact CD2-CG 3.98Å; F42-F88 WeakPolarHBondContact CD2-O 3.5Å; F42-F88 HydrophobicContact CE2-CD1 4.49Å; F42-F88 HydrophobicContact CE2-CD2 4.26Å; F42-F88 HydrophobicContact CE2-CE2 4.41Å; F42-F88 HydrophobicContact CE2-CG 4.25Å
43V98.9Very high98.2Very high0 Ų059.5 Ų59.50%029%0.29CS..EExtended strand (participates in β ladder)trans-107.4100177.5-175.10000108.5Y45 L71 F88 V89 G90 L101V43-Y45 HydrophobicContact CG1-CD2 3.46Å; V43-Y45 VanDerWaalsContact CG1-CD2 3.46Å; V43-Y45 HydrophobicContact CG1-CE2 3.83Å; V43-Y45 HydrophobicContact CG1-CG 4.32Å; V43-L71 HydrophobicContact CG1-CD2 4.47Å; V43-L71 HydrophobicContact CG2-CB 4.45Å; V43-L71 HydrophobicContact CG2-CD2 3.89Å; V43-F88 PolarHBondContact N-O 3.31Å; V43-V89 HydrophobicContact CB-CB 4.41Å; V43-V89 HydrophobicContact CB-CG1 4.34Å; V43-V89 HydrophobicContact CB-CG2 4.09Å; V43-V89 HydrophobicContact CG1-CG1 4.44Å; V43-V89 HydrophobicContact CG2-CG2 4.1Å; V43-G90 PolarHBondContact O-N 2.84Å; V43-G90 VanDerWaalsContact O-N 3.14Å; V43-L101 HydrophobicContact CG1-CD2 4.18Å
44P98.7Very high98.2Very high0 Ų054.1 Ų54.10%027%0.266CS..  trans-93.28.3-167.236.8-37.6000114.5F42 A46 L47 H50 Y53 H72F42-P44 HydrophobicContact CD1-CB 3.86Å; F42-P44 HydrophobicContact CE1-CB 3.53Å; F42-P44 HydrophobicContact CZ-CB 4.41Å; F42-P44 WeakPolarHBondContact O-CD 3.14Å; P44-A46 PolarHBondContact O-N 3.07Å; P44-L47 PolarHBondContact O-N 2.96Å; P44-H50 HydrophobicContact CB-CB 4.01Å; P44-H50 HydrophobicContact CG-CB 3.69Å; P44-H50 PolarHBondContact O-CD2 3.03Å; P44-Y53 HydrophobicContact CB-CD1 4.13Å; P44-H72 HydrophobicContact CG-CB 4.04Å
45Y98.8Very high98.3Very high2 Ų252.3 Ų52.31%0.00826%0.255CS..THydrogen-bonded Turntrans-72.73.8-164.8-54.2-48.6000115.8V43 L47 H50 L71 H72 R77 L101 M104 L106V43-Y45 HydrophobicContact CG1-CD2 3.46Å; V43-Y45 VanDerWaalsContact CG1-CD2 3.46Å; V43-Y45 HydrophobicContact CG1-CE2 3.83Å; V43-Y45 HydrophobicContact CG1-CG 4.32Å; Y45-L47 VanDerWaalsContact C-N 3.33Å; Y45-H50 AromaticContact CD1-CE1 3.65Å; Y45-H50 AromaticContact CD1-NE2 3.71Å; Y45-L71 HydrophobicContact CE2-CD2 4.18Å; Y45-L71 HydrophobicContact CE2-CG 4.46Å; Y45-H72 HydrophobicContact CE1-CB 3.74Å; Y45-H72 WeakPolarHBondContact OH-CA 3.46Å; Y45-H72 PolarHBondContact OH-N 2.85Å; Y45-R77 PolarHBondContact OH-NE 2.77Å; Y45-L101 HydrophobicContact CD2-CD2 4.41Å; Y45-M104 HydrophobicContact CD1-CE 4.07Å; Y45-M104 HydrophobicContact CD2-SD 4.26Å; Y45-M104 HydrophobicContact CE1-CE 3.78Å; Y45-M104 HydrophobicContact CE1-SD 4.01Å; Y45-M104 HydrophobicContact CE2-CE 4.35Å; Y45-M104 HydrophobicContact CE2-SD 3.65Å; Y45-M104 HydrophobicContact CG-CE 4.48Å; Y45-L106 HydrophobicContact CE2-CD1 3.85Å
46A98.2Very high98.4Very high2 Ų253 Ų532%0.01726%0.256CS..THydrogen-bonded Turntrans-82.5-12.3174.200000113P44 G91 N93 L97 A126P44-A46 PolarHBondContact O-N 3.07Å; A46-G91 VanDerWaalsContact CB-O 3.29Å; A46-G91 WeakPolarHBondContact CB-O 3.29Å; A46-N93 PolarHBondContact O-N 3.14Å; A46-L97 HydrophobicContact CB-CB 3.94Å; A46-L97 HydrophobicContact CB-CD1 4.46Å; A46-L97 HydrophobicContact CB-CD2 4.31Å; A46-L97 HydrophobicContact CB-CG 4.46Å; A46-A126 HydrophobicContact CB-CB 4.36Å
47L97.8Very high98.5Very high77 Ų7747 Ų4740%0.40322%0.224SC..SBendtrans-130.6163.5178.5-63.2-179.2000110.4P44 Y45 H50 Y53P44-L47 PolarHBondContact O-N 2.96Å; Y45-L47 VanDerWaalsContact C-N 3.33Å; L47-H50 PolarHBondContact O-CD2 3.28Å; L47-H50 PolarHBondContact O-NE2 2.94Å; L47-Y53 HydrophobicContact CB-CD1 4Å; L47-Y53 HydrophobicContact CB-CE1 4.47Å; L47-Y53 HydrophobicContact CD1-CD1 3.64Å; L47-Y53 HydrophobicContact CD1-CD2 4.23Å; L47-Y53 HydrophobicContact CD1-CE1 3.72Å; L47-Y53 HydrophobicContact CD1-CE2 4.34Å; L47-Y53 HydrophobicContact CD1-CG 3.91Å; L47-Y53 HydrophobicContact CG-CD1 3.98Å; L47-Y53 HydrophobicContact CG-CE1 4.01Å
48R95.9Very high98.5Very high245 Ų24551.1 Ų51.193%0.92524%0.239SC*.SBendtrans-79.2-41.5-175.8-69.6-179173.9161.7-1.7114.5H50R48-H50 PolarHBondContact O-N 3.46Å
49D98.1Very high98.5Very high89 Ų8950.3 Ų50.348%0.47624%0.241SC..  trans-90.384.2-177.4-173.2-15.8000109.8D51 K52 Y53D49-D51 VanDerWaalsContact C-N 3.34Å; D49-D51 PolarHBondContact O-N 3.21Å; D49-K52 HydrophobicContact CB-CB 4.16Å; D49-K52 VanDerWaalsContact OD1-CB 3.24Å; D49-K52 WeakPolarHBondContact OD1-CB 3.33Å; D49-K52 PolarHBondContact OD1-N 3.47Å; D49-K52 VanDerWaalsContact OD2-CB 3.24Å; D49-K52 WeakPolarHBondContact OD2-CB 3.47Å; D49-Y53 WeakPolarHBondContact O-CB 3.49Å; D49-Y53 PolarHBondContact O-N 3Å
50H98.6Very high98.5Very high52 Ų5249.4 Ų49.424%0.24124%0.237CC..Hα-helixtrans-65.8-35.2-174-59.2152.3000113P44 Y45 L47 R48 Y53 T54 H72P44-H50 HydrophobicContact CB-CB 4.01Å; P44-H50 HydrophobicContact CG-CB 3.69Å; P44-H50 PolarHBondContact O-CD2 3.03Å; Y45-H50 AromaticContact CD1-CE1 3.65Å; Y45-H50 AromaticContact CD1-NE2 3.71Å; L47-H50 PolarHBondContact O-CD2 3.28Å; L47-H50 PolarHBondContact O-NE2 2.94Å; R48-H50 PolarHBondContact O-N 3.46Å; H50-Y53 PolarHBondContact O-N 3.36Å; H50-T54 VanDerWaalsContact O-CB 3.3Å; H50-T54 WeakPolarHBondContact O-CB 3.5Å; H50-T54 PolarHBondContact O-N 3.23Å; H50-T54 PolarHBondContact O-OG1 3.07Å; H50-H72 HydrophobicContact CB-CB 4.12Å; H50-H72 VanDerWaalsContact CB-CD2 3.4Å; H50-H72 WeakPolarHBondContact CB-CD2 3.39Å
51D98.7Very high98.5Very high104 Ų10449.4 Ų49.456%0.55624%0.237SC*.Hα-helixtrans-68.2-49.9179.7-74.1-42.3000110.9D49 Y53 T54 A55 H72D49-D51 VanDerWaalsContact C-N 3.34Å; D49-D51 PolarHBondContact O-N 3.21Å; D51-Y53 VanDerWaalsContact C-N 3.28Å; D51-Y53 PolarHBondContact O-N 3.09Å; D51-T54 PolarHBondContact O-N 2.81Å; D51-A55 WeakPolarHBondContact O-CB 3.07Å; D51-A55 PolarHBondContact O-N 3.38Å; D51-H72 IonicContact OD1-CD2 2.84Å; D51-H72 IonicContact OD1-CE1 3.37Å; D51-H72 IonicContact OD1-NE2 2.71Å; D51-H72 PolarHBondContact OD1-NE2 2.95Å
52K98.7Very high98.4Very high144 Ų14454.3 Ų54.363%0.62626%0.26SS*.Hα-helixtrans-61.1-39.7175.2-177179.7179.4177.20111.6D49 A55 T56D49-K52 HydrophobicContact CB-CB 4.16Å; D49-K52 VanDerWaalsContact OD1-CB 3.24Å; D49-K52 WeakPolarHBondContact OD1-CB 3.33Å; D49-K52 PolarHBondContact OD1-N 3.47Å; D49-K52 VanDerWaalsContact OD2-CB 3.24Å; D49-K52 WeakPolarHBondContact OD2-CB 3.47Å; K52-A55 PolarHBondContact O-N 2.78Å; K52-T56 PolarHBondContact O-N 3.26Å; K52-T56 PolarHBondContact O-OG1 3.06Å
53Y98.6Very high98.4Very high18 Ų1858.9 Ų58.97%0.07129%0.29CS..Hα-helixtrans-67.1-44.7180-167.4-166.6000111.4Y20 F42 P44 L47 D49 H50 D51 A55 T56 V57 G90 G91Y20-Y53 WeakPolarHBondContact OH-CE2 3.2Å; Y20-Y53 PolarHBondContact OH-OH 3.38Å; F42-Y53 AromaticContact CE1-CD1 3.81Å; F42-Y53 HydrophobicContact CE1-CD1 3.81Å; F42-Y53 HydrophobicContact CE1-CD2 4.15Å; F42-Y53 HydrophobicContact CE1-CE1 4.09Å; F42-Y53 HydrophobicContact CE1-CE2 4.37Å; F42-Y53 AromaticContact CE1-CG 3.85Å; F42-Y53 HydrophobicContact CE1-CG 3.85Å; F42-Y53 AromaticContact CZ-CD1 3.8Å; F42-Y53 HydrophobicContact CZ-CD1 3.8Å; F42-Y53 HydrophobicContact CZ-CD2 4.12Å; F42-Y53 AromaticContact CZ-CE1 3.57Å; F42-Y53 HydrophobicContact CZ-CE1 3.57Å; F42-Y53 AromaticContact CZ-CE2 3.88Å; F42-Y53 HydrophobicContact CZ-CE2 3.88Å; F42-Y53 HydrophobicContact CZ-CG 4.08Å; F42-Y53 AromaticContact CZ-CZ 3.6Å; P44-Y53 HydrophobicContact CB-CD1 4.13Å; L47-Y53 HydrophobicContact CB-CD1 4Å; L47-Y53 HydrophobicContact CB-CE1 4.47Å; L47-Y53 HydrophobicContact CD1-CD1 3.64Å; L47-Y53 HydrophobicContact CD1-CD2 4.23Å; L47-Y53 HydrophobicContact CD1-CE1 3.72Å; L47-Y53 HydrophobicContact CD1-CE2 4.34Å; L47-Y53 HydrophobicContact CD1-CG 3.91Å; L47-Y53 HydrophobicContact CG-CD1 3.98Å; L47-Y53 HydrophobicContact CG-CE1 4.01Å; D49-Y53 WeakPolarHBondContact O-CB 3.49Å; D49-Y53 PolarHBondContact O-N 3Å; H50-Y53 PolarHBondContact O-N 3.36Å; D51-Y53 VanDerWaalsContact C-N 3.28Å; D51-Y53 PolarHBondContact O-N 3.09Å; Y53-A55 VanDerWaalsContact C-N 3.29Å; Y53-A55 PolarHBondContact O-N 2.77Å; Y53-T56 WeakPolarHBondContact O-CB 3.35Å; Y53-T56 PolarHBondContact O-N 3.49Å; Y53-T56 VanDerWaalsContact O-N 3.14Å; Y53-V57 HydrophobicContact CD2-CG2 4.32Å; Y53-V57 HydrophobicContact CE2-CG2 4.08Å; Y53-V57 PolarHBondContact O-N 2.9Å; Y53-V57 VanDerWaalsContact O-N 3.14Å; Y53-G90 WeakPolarHBondContact OH-CA 3.34Å; Y53-G91 WeakPolarHBondContact CE1-O 3.39Å; Y53-G91 PolarHBondContact OH-N 3.32Å; Y53-G91 PolarHBondContact OH-O 3.06Å; Y53-G91 VanDerWaalsContact OH-O 3.13Å
54T98.8Very high98.4Very high1 Ų160.7 Ų60.71%0.00630%0.296CS..Hα-helixtrans-60-40.7174.4-56.90000111.4F42 H50 D51 T56 V57 R58 V68 H72F42-T54 HydrophobicContact CD1-CG2 4.35Å; H50-T54 VanDerWaalsContact O-CB 3.3Å; H50-T54 WeakPolarHBondContact O-CB 3.5Å; H50-T54 PolarHBondContact O-N 3.23Å; H50-T54 PolarHBondContact O-OG1 3.07Å; D51-T54 PolarHBondContact O-N 2.81Å; T54-T56 PolarHBondContact O-N 3.06Å; T54-V57 PolarHBondContact O-N 3.06Å; T54-R58 WeakPolarHBondContact O-CB 3.39Å; T54-R58 PolarHBondContact O-N 2.97Å; T54-V68 HydrophobicContact CG2-CG1 4.28Å; T54-H72 PolarHBondContact OG1-CE1 3Å
55A98.8Very high98.3Very high28 Ų2863.3 Ų63.323%0.23132%0.324CS..Hα-helixtrans-60.8-43.5174.700000111.9D51 K52 Y53 V57 R58 D59D51-A55 WeakPolarHBondContact O-CB 3.07Å; D51-A55 PolarHBondContact O-N 3.38Å; K52-A55 PolarHBondContact O-N 2.78Å; Y53-A55 VanDerWaalsContact C-N 3.29Å; Y53-A55 PolarHBondContact O-N 2.77Å; A55-V57 VanDerWaalsContact C-N 3.32Å; A55-V57 PolarHBondContact O-N 3.47Å; A55-R58 WeakPolarHBondContact O-CB 3.35Å; A55-R58 PolarHBondContact O-N 3Å; A55-R58 VanDerWaalsContact O-N 3.12Å; A55-D59 PolarHBondContact O-N 3.02Å
56T98.7Very high98.3Very high52 Ų5263.6 Ų63.632%0.31933%0.325SS..Hα-helixtrans-58.4-42.8177.2-56.30000112Y20 K52 Y53 T54 A60Y20-T56 HydrophobicContact CD1-CG2 4.08Å; Y20-T56 HydrophobicContact CE1-CG2 4.13Å; Y20-T56 HydrophobicContact CG-CG2 4.35Å; K52-T56 PolarHBondContact O-N 3.26Å; K52-T56 PolarHBondContact O-OG1 3.06Å; Y53-T56 WeakPolarHBondContact O-CB 3.35Å; Y53-T56 PolarHBondContact O-N 3.49Å; Y53-T56 VanDerWaalsContact O-N 3.14Å; T54-T56 PolarHBondContact O-N 3.06Å; T56-A60 PolarHBondContact O-N 3.35Å
57V98.7Very high98.4Very high0 Ų067.7 Ų67.70%035%0.347CS..Hα-helixtrans-70.6-38.5177.3179.50000111.1Y20 F42 Y53 T54 A55 A60 L61 V68 F88Y20-V57 HydrophobicContact CE1-CG2 4.08Å; F42-V57 HydrophobicContact CD1-CG2 4.26Å; F42-V57 HydrophobicContact CD2-CB 4.4Å; F42-V57 HydrophobicContact CD2-CG1 4.12Å; F42-V57 HydrophobicContact CD2-CG2 4.04Å; F42-V57 HydrophobicContact CE1-CG2 3.83Å; F42-V57 HydrophobicContact CE2-CB 4.49Å; F42-V57 HydrophobicContact CE2-CG1 4.46Å; F42-V57 HydrophobicContact CE2-CG2 3.66Å; F42-V57 HydrophobicContact CG-CB 4.45Å; F42-V57 HydrophobicContact CG-CG1 4.42Å; F42-V57 HydrophobicContact CG-CG2 4.35Å; F42-V57 HydrophobicContact CZ-CG2 3.54Å; Y53-V57 HydrophobicContact CD2-CG2 4.32Å; Y53-V57 HydrophobicContact CE2-CG2 4.08Å; Y53-V57 PolarHBondContact O-N 2.9Å; Y53-V57 VanDerWaalsContact O-N 3.14Å; T54-V57 PolarHBondContact O-N 3.06Å; A55-V57 VanDerWaalsContact C-N 3.32Å; A55-V57 PolarHBondContact O-N 3.47Å; V57-A60 PolarHBondContact O-N 2.99Å; V57-L61 HydrophobicContact CG1-CD1 3.86Å; V57-L61 HydrophobicContact CG1-CG 4.27Å; V57-L61 WeakPolarHBondContact O-CG 3.41Å; V57-L61 PolarHBondContact O-N 3.48Å; V57-V68 HydrophobicContact CB-CG1 4.4Å; V57-V68 HydrophobicContact CG1-CG1 4.09Å; V57-V68 HydrophobicContact CG1-CG2 4.4Å; V57-F88 HydrophobicContact CG1-CD1 3.89Å; V57-F88 HydrophobicContact CG1-CE1 3.87Å
58R98.7Very high98.4Very high87 Ų8764.3 Ų64.333%0.32833%0.329SS..Hα-helixtrans-59.2-48174.8-169.9-174.6-54.8123.82.1111.7T54 A55 A60 L61 Q62 V68T54-R58 WeakPolarHBondContact O-CB 3.39Å; T54-R58 PolarHBondContact O-N 2.97Å; A55-R58 WeakPolarHBondContact O-CB 3.35Å; A55-R58 PolarHBondContact O-N 3Å; A55-R58 VanDerWaalsContact O-N 3.12Å; R58-A60 PolarHBondContact O-N 3.24Å; R58-L61 PolarHBondContact O-N 2.83Å; R58-Q62 HydrophobicContact CG-CB 4.4Å; R58-Q62 WeakPolarHBondContact O-CB 3.22Å; R58-Q62 PolarHBondContact O-N 3.43Å; R58-V68 HydrophobicContact CB-CB 3.91Å; R58-V68 HydrophobicContact CB-CG1 4.49Å; R58-V68 HydrophobicContact CB-CG2 4.38Å; R58-V68 HydrophobicContact CG-CB 4.12Å; R58-V68 PolarHBondContact NE-O 3.06Å
59D98.6Very high98.5Very high114 Ų11456.4 Ų56.461%0.6130%0.303SS*.Hα-helixtrans-62.2-28.4-178.9-65.6-16.1000112.1A55 P63A55-D59 PolarHBondContact O-N 3.02Å; D59-P63 WeakPolarHBondContact O-CD 3.45Å; D59-P63 WeakPolarHBondContact O-CG 3.33Å
60A98.3Very high98.6Very high15 Ų1552.2 Ų52.212%0.12428%0.281CS..Hα-helixtrans-79.4-42174.900000113.4Y20 L21 T56 V57 R58Y20-A60 HydrophobicContact CD1-CB 3.99Å; L21-A60 HydrophobicContact CD1-CB 4.15Å; T56-A60 PolarHBondContact O-N 3.35Å; V57-A60 PolarHBondContact O-N 2.99Å; R58-A60 PolarHBondContact O-N 3.24Å
61L98.7Very high98.6Very high0 Ų049.8 Ų49.80%027%0.269CS..Hα-helixtrans-91.5-28.8-172-63.5-174.2000114.4L21 L28 F32 V40 V57 R58 W64 G65 F66 V68 F88L21-L61 HydrophobicContact CD1-CD2 4.29Å; L28-L61 HydrophobicContact CD1-CD2 4.32Å; F32-L61 HydrophobicContact CE2-CD1 4.27Å; V40-L61 HydrophobicContact CG2-CD1 4.36Å; V57-L61 HydrophobicContact CG1-CD1 3.86Å; V57-L61 HydrophobicContact CG1-CG 4.27Å; V57-L61 WeakPolarHBondContact O-CG 3.41Å; V57-L61 PolarHBondContact O-N 3.48Å; R58-L61 PolarHBondContact O-N 2.83Å; L61-W64 HydrophobicContact CD2-CE3 3.56Å; L61-W64 HydrophobicContact CD2-CH2 4.5Å; L61-W64 HydrophobicContact CD2-CZ3 3.49Å; L61-W64 VanDerWaalsContact CD2-CZ3 3.49Å; L61-W64 WeakPolarHBondContact O-CA 3.19Å; L61-W64 WeakPolarHBondContact O-CB 3.33Å; L61-W64 PolarHBondContact O-N 3.08Å; L61-G65 PolarHBondContact O-N 2.95Å; L61-F66 CarbonylContact C-O 3.57Å; L61-F66 HydrophobicContact CB-CB 4.32Å; L61-F66 PolarHBondContact O-N 3.19Å; L61-V68 HydrophobicContact CB-CG2 3.8Å; L61-V68 HydrophobicContact CD1-CG2 3.83Å; L61-V68 HydrophobicContact CG-CG2 4.29Å; L61-F88 HydrophobicContact CD1-CD1 4.29Å
62Q98.2Very high98.6Very high110 Ų11046.2 Ų46.251%0.51425%0.249SC..G310 helixtrans-62.8-40.8-178.4-172.7-179.8-40.200113R58 W64 G65 F66R58-Q62 HydrophobicContact CG-CB 4.4Å; R58-Q62 WeakPolarHBondContact O-CB 3.22Å; R58-Q62 PolarHBondContact O-N 3.43Å; Q62-W64 PolarHBondContact O-N 3.33Å; Q62-W64 VanDerWaalsContact O-N 3.11Å; Q62-G65 PolarHBondContact O-N 3.45Å; Q62-F66 VanDerWaalsContact CA-O 3.29Å; Q62-F66 WeakPolarHBondContact CA-O 3.31Å; Q62-F66 PolarHBondContact N-O 2.95Å
63P98.3Very high98.6Very high97 Ų9743.3 Ų43.363%0.6324%0.244SC*.G310 helixtrans-60.5-19172.8-24.536000114D59D59-P63 WeakPolarHBondContact O-CD 3.45Å; D59-P63 WeakPolarHBondContact O-CG 3.33Å
64W97.9Very high98.5Very high37 Ų3745 Ų4514%0.1425%0.251CS..G310 helixtrans-94.23.4176.7-49.7-18.2000112.7L21 R25 L28 L61 Q62 F66L21-W64 HydrophobicContact CB-CH2 4Å; L21-W64 HydrophobicContact CB-CZ3 4.46Å; R25-W64 HydrophobicContact CB-CE3 4.45Å; R25-W64 HydrophobicContact CB-CH2 3.7Å; R25-W64 HydrophobicContact CB-CZ2 3.85Å; R25-W64 HydrophobicContact CB-CZ3 4.01Å; R25-W64 HydrophobicContact CG-CD2 3.82Å; R25-W64 HydrophobicContact CG-CE3 3.95Å; R25-W64 HydrophobicContact CG-CG 4.47Å; R25-W64 HydrophobicContact CG-CH2 3.97Å; R25-W64 HydrophobicContact CG-CZ2 3.84Å; R25-W64 HydrophobicContact CG-CZ3 4.02Å; R25-W64 VanDerWaalsContact CZ-CD1 3.44Å; L28-W64 HydrophobicContact CD1-CZ3 3.9Å; L61-W64 HydrophobicContact CD2-CE3 3.56Å; L61-W64 HydrophobicContact CD2-CH2 4.5Å; L61-W64 HydrophobicContact CD2-CZ3 3.49Å; L61-W64 VanDerWaalsContact CD2-CZ3 3.49Å; L61-W64 WeakPolarHBondContact O-CA 3.19Å; L61-W64 WeakPolarHBondContact O-CB 3.33Å; L61-W64 PolarHBondContact O-N 3.08Å; Q62-W64 PolarHBondContact O-N 3.33Å; Q62-W64 VanDerWaalsContact O-N 3.11Å; W64-F66 HydrophobicContact CB-CD2 4.08Å; W64-F66 HydrophobicContact CB-CE2 4.16Å
65G98.1Very high98.4Very high56 Ų5651.1 Ų51.158%0.57729%0.291SS*.THydrogen-bonded Turntrans91.715.5175.100000115.3L61 Q62L61-G65 PolarHBondContact O-N 2.95Å; Q62-G65 PolarHBondContact O-N 3.45Å
66F98.7Very high98.4Very high7 Ų753.7 Ų53.73%0.03130%0.301CS..  trans-112.5125.6177.6-52.3-74.1000111.6E29 F32 K33 V37 V40 L61 Q62 W64E29-F66 HydrophobicContact CG-CE2 4.1Å; F32-F66 HydrophobicContact CB-CD1 3.96Å; F32-F66 HydrophobicContact CB-CE1 3.33Å; F32-F66 HydrophobicContact CB-CE2 4.3Å; F32-F66 HydrophobicContact CB-CZ 3.52Å; F32-F66 HydrophobicContact CD2-CD1 4.21Å; F32-F66 HydrophobicContact CD2-CD2 4.02Å; F32-F66 HydrophobicContact CD2-CE1 4.18Å; F32-F66 AromaticContact CD2-CE2 3.97Å; F32-F66 HydrophobicContact CD2-CE2 3.97Å; F32-F66 HydrophobicContact CD2-CG 4.13Å; F32-F66 HydrophobicContact CD2-CZ 4.05Å; F32-F66 HydrophobicContact CG-CD1 4.37Å; F32-F66 HydrophobicContact CG-CE1 4.16Å; F32-F66 HydrophobicContact CG-CZ 4.29Å; K33-F66 HydrophobicContact CG-CZ 4.13Å; V37-F66 WeakPolarHBondContact O-CD1 3.26Å; V37-F66 WeakPolarHBondContact O-CE1 3.34Å; V40-F66 HydrophobicContact CG2-CB 4.39Å; L61-F66 CarbonylContact C-O 3.57Å; L61-F66 HydrophobicContact CB-CB 4.32Å; L61-F66 PolarHBondContact O-N 3.19Å; Q62-F66 VanDerWaalsContact CA-O 3.29Å; Q62-F66 WeakPolarHBondContact CA-O 3.31Å; Q62-F66 PolarHBondContact N-O 2.95Å; W64-F66 HydrophobicContact CB-CD2 4.08Å; W64-F66 HydrophobicContact CB-CE2 4.16Å
67N98.7Very high98.3Very high88 Ų8855 Ų5547%0.47130%0.3SS..EExtended strand (participates in β ladder)trans-72.5150.6171.1-63.6-42.8000110.1K38 T39 V40K38-N67 PolarHBondContact O-N 3.06Å; T39-N67 CarbonylContact C-O 3.47Å; T39-N67 WeakPolarHBondContact CA-O 3.18Å; T39-N67 HydrophobicContact CG2-CB 4.24Å; V40-N67 PolarHBondContact N-O 2.89Å
68V98.9Very high98.2Very high7 Ų758.6 Ų58.64%0.04232%0.317CS..EExtended strand (participates in β ladder)trans-130.7124.9178-1770000110.6V40 F42 T54 V57 R58 L61V40-V68 WeakPolarHBondContact O-CA 3.47Å; F42-V68 HydrophobicContact CB-CG1 3.8Å; T54-V68 HydrophobicContact CG2-CG1 4.28Å; V57-V68 HydrophobicContact CB-CG1 4.4Å; V57-V68 HydrophobicContact CG1-CG1 4.09Å; V57-V68 HydrophobicContact CG1-CG2 4.4Å; R58-V68 HydrophobicContact CB-CB 3.91Å; R58-V68 HydrophobicContact CB-CG1 4.49Å; R58-V68 HydrophobicContact CB-CG2 4.38Å; R58-V68 HydrophobicContact CG-CB 4.12Å; R58-V68 PolarHBondContact NE-O 3.06Å; L61-V68 HydrophobicContact CB-CG2 3.8Å; L61-V68 HydrophobicContact CD1-CG2 3.83Å; L61-V68 HydrophobicContact CG-CG2 4.29Å
69E98.7Very high98.2Very high79 Ų7957.7 Ų57.737%0.36932%0.317SS..EExtended strand (participates in β ladder)trans-119.4136.6176.6-62.9-177160.300110T39 V40 L41 F42 K74T39-E69 HydrophobicContact CG2-CB 4.4Å; T39-E69 HydrophobicContact CG2-CG 3.76Å; V40-E69 PolarHBondContact O-N 2.84Å; V40-E69 VanDerWaalsContact O-N 3.07Å; L41-E69 CarbonylContact C-O 3.58Å; L41-E69 HydrophobicContact CD1-CB 4.46Å; F42-E69 PolarHBondContact N-O 3.2Å; E69-K74 IonicContact OE1-NZ 3.63Å; E69-K74 WeakPolarHBondContact OE2-CE 3.48Å; E69-K74 IonicContact OE2-NZ 2.61Å; E69-K74 PolarHBondContact OE2-NZ 3.35Å
70G98.8Very high98.2Very high1 Ų152.8 Ų52.81%0.0129%0.292CS..EExtended strand (participates in β ladder)trans-83.6128.7177.200000110.9H72 T73G70-H72 PolarHBondContact O-N 2.81Å; G70-T73 PolarHBondContact O-N 3.34Å; G70-T73 PolarHBondContact O-OG1 3.08Å
71L98.8Very high98.2Very high0 Ų052.1 Ų52.10%029%0.286CS..G310 helixtrans-58.9-27.5174.4-179.354.9000111.9L41 F42 V43 Y45 T73 K74 R77 A80 L81 L106L41-L71 HydrophobicContact CD1-CB 4.12Å; L41-L71 HydrophobicContact CD1-CD1 4.33Å; L41-L71 HydrophobicContact CD2-CD1 4.11Å; L41-L71 HydrophobicContact CG-CB 4.28Å; L41-L71 HydrophobicContact CG-CD1 4.45Å; F42-L71 WeakPolarHBondContact O-CB 3.45Å; F42-L71 PolarHBondContact O-N 3.27Å; V43-L71 HydrophobicContact CG1-CD2 4.47Å; V43-L71 HydrophobicContact CG2-CB 4.45Å; V43-L71 HydrophobicContact CG2-CD2 3.89Å; Y45-L71 HydrophobicContact CE2-CD2 4.18Å; Y45-L71 HydrophobicContact CE2-CG 4.46Å; L71-T73 PolarHBondContact O-N 3.32Å; L71-K74 HydrophobicContact CD1-CB 4.29Å; L71-K74 HydrophobicContact CD1-CG 4.31Å; L71-K74 WeakPolarHBondContact O-CB 3.3Å; L71-K74 PolarHBondContact O-N 2.97Å; L71-K74 VanDerWaalsContact O-N 3.16Å; L71-R77 HydrophobicContact CD1-CB 3.84Å; L71-R77 HydrophobicContact CD1-CG 3.94Å; L71-R77 HydrophobicContact CG-CB 4.38Å; L71-R77 HydrophobicContact CG-CG 4.21Å; L71-A80 HydrophobicContact CD1-CB 3.98Å; L71-L81 HydrophobicContact CD2-CD2 4.23Å; L71-L81 HydrophobicContact CD2-CG 4.38Å; L71-L106 HydrophobicContact CD2-CD1 3.94Å
72H98.5Very high98.1Very high30 Ų3057.1 Ų57.114%0.13931%0.305CS..G310 helixtrans-65.9-21.9177.870.8-67.1000113.3P44 Y45 H50 D51 T54 G70 K74P44-H72 HydrophobicContact CG-CB 4.04Å; Y45-H72 HydrophobicContact CE1-CB 3.74Å; Y45-H72 WeakPolarHBondContact OH-CA 3.46Å; Y45-H72 PolarHBondContact OH-N 2.85Å; H50-H72 HydrophobicContact CB-CB 4.12Å; H50-H72 VanDerWaalsContact CB-CD2 3.4Å; H50-H72 WeakPolarHBondContact CB-CD2 3.39Å; D51-H72 IonicContact OD1-CD2 2.84Å; D51-H72 IonicContact OD1-CE1 3.37Å; D51-H72 IonicContact OD1-NE2 2.71Å; D51-H72 PolarHBondContact OD1-NE2 2.95Å; T54-H72 PolarHBondContact OG1-CE1 3Å; G70-H72 PolarHBondContact O-N 2.81Å; H72-K74 VanDerWaalsContact C-N 3.33Å
73T98.4Very high98.1Very high82 Ų8258.2 Ų58.250%0.50331%0.31SS..G310 helixtrans-86.8-4.5177.478.20000112.8G70 L71G70-T73 PolarHBondContact O-N 3.34Å; G70-T73 PolarHBondContact O-OG1 3.08Å; L71-T73 PolarHBondContact O-N 3.32Å
74K98.2Very high98.2Very high53 Ų5354.6 Ų54.623%0.2329%0.288CS..  trans-89.3127.4-176.1-58.4-65.2-175.9175.20110.1L41 E69 L71 H72 A80L41-K74 HydrophobicContact CD1-CG 4.31Å; E69-K74 IonicContact OE1-NZ 3.63Å; E69-K74 WeakPolarHBondContact OE2-CE 3.48Å; E69-K74 IonicContact OE2-NZ 2.61Å; E69-K74 PolarHBondContact OE2-NZ 3.35Å; L71-K74 HydrophobicContact CD1-CB 4.29Å; L71-K74 HydrophobicContact CD1-CG 4.31Å; L71-K74 WeakPolarHBondContact O-CB 3.3Å; L71-K74 PolarHBondContact O-N 2.97Å; L71-K74 VanDerWaalsContact O-N 3.16Å; H72-K74 VanDerWaalsContact C-N 3.33Å; K74-A80 HydrophobicContact CB-CB 3.73Å; K74-A80 HydrophobicContact CD-CB 4.12Å; K74-A80 HydrophobicContact CG-CB 3.61Å
75P96.3Very high98.2Very high131 Ų13156.9 Ų56.985%0.85130%0.3SS*.SBendtrans-66.6-44.4-178.425.2-32.7000111.5
76D97.3Very high98.2Very high81 Ų8154.2 Ų54.243%0.43327%0.273SS..SBendtrans-106.8104.4170.2-173.8-22.1000109E78 Q79 A80D76-E78 PolarHBondContact OD1-N 2.7Å; D76-Q79 HydrophobicContact CB-CB 3.88Å; D76-Q79 VanDerWaalsContact CG-CB 3.41Å; D76-Q79 PolarHBondContact OD1-N 3.14Å; D76-A80 WeakPolarHBondContact O-CB 3.47Å; D76-A80 PolarHBondContact O-N 3.13Å
77R98Very high98.2Very high79 Ų7953.9 Ų53.930%0.29827%0.272SS..Hα-helixtrans-71.7-35.6-177.4-68.5172.5177.572.24.5111.9Y45 L71 A80 L81 L106Y45-R77 PolarHBondContact OH-NE 2.77Å; L71-R77 HydrophobicContact CD1-CB 3.84Å; L71-R77 HydrophobicContact CD1-CG 3.94Å; L71-R77 HydrophobicContact CG-CB 4.38Å; L71-R77 HydrophobicContact CG-CG 4.21Å; R77-A80 PolarHBondContact O-N 2.86Å; R77-L81 VanDerWaalsContact O-CG 3.31Å; R77-L81 WeakPolarHBondContact O-CG 3.31Å; R77-L81 PolarHBondContact O-N 3.21Å; R77-L106 HydrophobicContact CB-CD2 3.83Å
78E96Very high98.2Very high76 Ų7649.7 Ų49.736%0.35525%0.249SC..Hα-helixtrans-71-40.2179-65.5-174.2-162.800111D76 L81 R82 P109D76-E78 PolarHBondContact OD1-N 2.7Å; E78-L81 WeakPolarHBondContact O-CB 3.33Å; E78-L81 PolarHBondContact O-N 3.26Å; E78-R82 WeakPolarHBondContact O-CG 3.25Å; E78-R82 PolarHBondContact O-N 3.31Å; E78-R82 IonicContact OE2-NH1 2.65Å; E78-R82 PolarHBondContact OE2-NH1 2.94Å; E78-P109 HydrophobicContact CG-CG 4.22Å
79Q98Very high98.2Very high69 Ų6949.3 Ų49.332%0.32225%0.247SC..Hα-helixtrans-63.2-44.6174.4-17460.916.100111.2D76 L81 R82 E83D76-Q79 HydrophobicContact CB-CB 3.88Å; D76-Q79 VanDerWaalsContact CG-CB 3.41Å; D76-Q79 PolarHBondContact OD1-N 3.14Å; Q79-L81 VanDerWaalsContact C-N 3.26Å; Q79-L81 PolarHBondContact O-N 3.2Å; Q79-R82 PolarHBondContact O-N 3.33Å; Q79-R82 VanDerWaalsContact O-N 3.09Å; Q79-E83 PolarHBondContact NE2-OE1 2.95Å; Q79-E83 WeakPolarHBondContact O-CG 3.41Å; Q79-E83 PolarHBondContact O-N 2.99Å
80A98.7Very high98.2Very high11 Ų1145.6 Ų45.69%0.09123%0.229CC..Hα-helixtrans-58.5-39175.200000112.4L41 L71 K74 D76 R77 E83 A84L41-A80 HydrophobicContact CD2-CB 4.2Å; L41-A80 WeakPolarHBondContact CD2-O 3.36Å; L71-A80 HydrophobicContact CD1-CB 3.98Å; K74-A80 HydrophobicContact CB-CB 3.73Å; K74-A80 HydrophobicContact CD-CB 4.12Å; K74-A80 HydrophobicContact CG-CB 3.61Å; D76-A80 WeakPolarHBondContact O-CB 3.47Å; D76-A80 PolarHBondContact O-N 3.13Å; R77-A80 PolarHBondContact O-N 2.86Å; A80-E83 PolarHBondContact O-N 3.22Å; A80-A84 WeakPolarHBondContact O-CB 3.39Å; A80-A84 PolarHBondContact O-N 2.74Å
81L98.6Very high98.2Very high1 Ų145.9 Ų45.91%0.00523%0.233CC..Hα-helixtrans-64.4-43.3173.6-74.8171000112.1L41 L71 R77 E78 Q79 E83 A84 I87 L106 P109 I110 L113L41-L81 HydrophobicContact CD2-CD2 4.15Å; L71-L81 HydrophobicContact CD2-CD2 4.23Å; L71-L81 HydrophobicContact CD2-CG 4.38Å; R77-L81 VanDerWaalsContact O-CG 3.31Å; R77-L81 WeakPolarHBondContact O-CG 3.31Å; R77-L81 PolarHBondContact O-N 3.21Å; E78-L81 WeakPolarHBondContact O-CB 3.33Å; E78-L81 PolarHBondContact O-N 3.26Å; Q79-L81 VanDerWaalsContact C-N 3.26Å; Q79-L81 PolarHBondContact O-N 3.2Å; L81-E83 VanDerWaalsContact C-N 3.26Å; L81-E83 PolarHBondContact O-N 2.7Å; L81-A84 WeakPolarHBondContact O-CB 3.44Å; L81-A84 PolarHBondContact O-N 3.38Å; L81-I87 HydrophobicContact CD2-CD1 4.49Å; L81-I87 HydrophobicContact CD2-CG2 3.83Å; L81-L106 HydrophobicContact CD1-CB 4.5Å; L81-L106 HydrophobicContact CD1-CD2 3.85Å; L81-P109 HydrophobicContact CD1-CB 4.22Å; L81-I110 HydrophobicContact CD1-CD1 4.38Å; L81-I110 HydrophobicContact CD1-CG1 3.74Å; L81-I110 HydrophobicContact CD2-CD1 4.47Å; L81-I110 HydrophobicContact CD2-CG1 3.9Å; L81-I110 HydrophobicContact CG-CG1 4.49Å; L81-L113 HydrophobicContact CB-CD1 3.72Å; L81-L113 WeakPolarHBondContact O-CD1 3.46Å
82R98Very high98.1Very high104 Ų10447 Ų4739%0.39225%0.245SC..Hα-helixtrans-63.7-30.6178.4-74-174.3-69.7-93.90.7113.2E78 Q79 L113E78-R82 WeakPolarHBondContact O-CG 3.25Å; E78-R82 PolarHBondContact O-N 3.31Å; E78-R82 IonicContact OE2-NH1 2.65Å; E78-R82 PolarHBondContact OE2-NH1 2.94Å; Q79-R82 PolarHBondContact O-N 3.33Å; Q79-R82 VanDerWaalsContact O-N 3.09Å; R82-L113 HydrophobicContact CG-CD2 4.42Å
83E98.2Very high98.2Very high134 Ų13446.8 Ų46.863%0.62624%0.244SC*.Hα-helixtrans-91.1-8.9178.3-67.1174.9175.900113.4Q79 A80 L81Q79-E83 PolarHBondContact NE2-OE1 2.95Å; Q79-E83 WeakPolarHBondContact O-CG 3.41Å; Q79-E83 PolarHBondContact O-N 2.99Å; A80-E83 PolarHBondContact O-N 3.22Å; L81-E83 VanDerWaalsContact C-N 3.26Å; L81-E83 PolarHBondContact O-N 2.7Å
84A98.6Very high98.2Very high20 Ų2042.9 Ų42.917%0.16522%0.221CC..  trans-63.8141-175.900000111.7L41 A80 L81 I87 L119L41-A84 HydrophobicContact CB-CB 4.09Å; L41-A84 HydrophobicContact CD2-CB 3.73Å; A80-A84 WeakPolarHBondContact O-CB 3.39Å; A80-A84 PolarHBondContact O-N 2.74Å; L81-A84 WeakPolarHBondContact O-CB 3.44Å; L81-A84 PolarHBondContact O-N 3.38Å; A84-I87 HydrophobicContact CB-CG2 4.03Å; A84-L119 HydrophobicContact CB-CD1 4.07Å; A84-L119 WeakPolarHBondContact O-CD1 3.31Å
85Q98.6Very high98.2Very high85 Ų8541.3 Ų41.340%0.39721%0.214SC..SBendtrans-87-28.9172-63176.9-21.600111.8V37 P120V37-Q85 HydrophobicContact CB-CB 4.46Å; V37-Q85 HydrophobicContact CG1-CB 4.15Å; V37-Q85 HydrophobicContact CG2-CB 4.29Å; V37-Q85 WeakPolarHBondContact CG2-O 3.47Å; Q85-P120 WeakPolarHBondContact O-CD 3.48Å; Q85-P120 WeakPolarHBondContact O-CG 3.42Å
86A98.9Very high98.3Very high0 Ų037 Ų370%019%0.185CC..  trans-158.8155.7170.500000108.8F32 V37 L41 P120F32-A86 HydrophobicContact CD1-CB 4.05Å; F32-A86 HydrophobicContact CE1-CB 3.87Å; V37-A86 HydrophobicContact CG1-CB 3.87Å; V37-A86 HydrophobicContact CG2-CB 3.81Å; L41-A86 PolarHBondContact N-O 3.43Å; A86-P120 WeakPolarHBondContact CA-O 3.48Å; A86-P120 HydrophobicContact CB-CB 3.89Å; A86-P120 HydrophobicContact CB-CG 4.27Å
87I98.9Very high98.4Very high0 Ų033.1 Ų33.10%016%0.164CC..EExtended strand (participates in β ladder)trans-117.2143168.865.7174.6000111.1L41 L81 A84 I110 L119 P120 Y121 V122L41-I87 HydrophobicContact CB-CG2 4.21Å; L41-I87 HydrophobicContact CD2-CG2 4.26Å; L41-I87 VanDerWaalsContact O-CA 3.25Å; L41-I87 WeakPolarHBondContact O-CA 3.37Å; L81-I87 HydrophobicContact CD2-CD1 4.49Å; L81-I87 HydrophobicContact CD2-CG2 3.83Å; A84-I87 HydrophobicContact CB-CG2 4.03Å; I87-I110 HydrophobicContact CD1-CB 4.46Å; I87-I110 HydrophobicContact CD1-CD1 4.44Å; I87-I110 HydrophobicContact CD1-CG1 4.12Å; I87-I110 HydrophobicContact CD1-CG2 3.62Å; I87-L119 HydrophobicContact CD1-CD2 4.4Å; I87-L119 HydrophobicContact CG1-CD2 4.37Å; I87-L119 HydrophobicContact CG2-CD2 3.92Å; I87-P120 PolarHBondContact N-O 2.97Å; I87-Y121 HydrophobicContact CD1-CD2 3.69Å; I87-Y121 HydrophobicContact CD1-CE2 4.04Å; I87-Y121 HydrophobicContact CG1-CD2 3.78Å; I87-Y121 HydrophobicContact CG1-CE2 4.4Å; I87-Y121 HydrophobicContact CG1-CG 4.5Å; I87-V122 PolarHBondContact O-N 3.4Å
88F98.9Very high98.4Very high0 Ų029.4 Ų29.40%015%0.15CC..EExtended strand (participates in β ladder)trans-123.4113.2171179.7179.6000108.8L21 V40 L41 F42 V43 V57 L61 V122L21-F88 HydrophobicContact CD1-CE1 3.68Å; L21-F88 HydrophobicContact CD1-CZ 4.16Å; L21-F88 HydrophobicContact CD2-CE1 4.17Å; L21-F88 HydrophobicContact CD2-CZ 3.91Å; V40-F88 HydrophobicContact CG1-CB 3.62Å; L41-F88 PolarHBondContact O-N 2.67Å; F42-F88 CarbonylContact C-O 3.53Å; F42-F88 WeakPolarHBondContact CA-O 3.47Å; F42-F88 HydrophobicContact CD2-CB 4.08Å; F42-F88 HydrophobicContact CD2-CD1 4.23Å; F42-F88 HydrophobicContact CD2-CD2 4.4Å; F42-F88 AromaticContact CD2-CG 3.98Å; F42-F88 HydrophobicContact CD2-CG 3.98Å; F42-F88 WeakPolarHBondContact CD2-O 3.5Å; F42-F88 HydrophobicContact CE2-CD1 4.49Å; F42-F88 HydrophobicContact CE2-CD2 4.26Å; F42-F88 HydrophobicContact CE2-CE2 4.41Å; F42-F88 HydrophobicContact CE2-CG 4.25Å; V43-F88 PolarHBondContact N-O 3.31Å; V57-F88 HydrophobicContact CG1-CD1 3.89Å; V57-F88 HydrophobicContact CG1-CE1 3.87Å; L61-F88 HydrophobicContact CD1-CD1 4.29Å; F88-V122 CarbonylContact C-O 3.58Å; F88-V122 WeakPolarHBondContact CA-O 3.39Å; F88-V122 HydrophobicContact CB-CB 4.08Å; F88-V122 HydrophobicContact CD1-CG1 4.41Å; F88-V122 HydrophobicContact CD2-CB 3.92Å; F88-V122 HydrophobicContact CD2-CG1 3.7Å; F88-V122 HydrophobicContact CE2-CG1 3.94Å; F88-V122 HydrophobicContact CG-CB 3.97Å; F88-V122 HydrophobicContact CG-CG1 4.01Å; F88-V122 HydrophobicContact CZ-CG1 4.37Å
89V98.9Very high98.6Very high0 Ų030.8 Ų30.80%015%0.152CC..EExtended strand (participates in β ladder)trans-89.3117.1172.7-170.20000111.1V43 L97 Y121 V122 S124 V130V43-V89 HydrophobicContact CB-CB 4.41Å; V43-V89 HydrophobicContact CB-CG1 4.34Å; V43-V89 HydrophobicContact CB-CG2 4.09Å; V43-V89 HydrophobicContact CG1-CG1 4.44Å; V43-V89 HydrophobicContact CG2-CG2 4.1Å; V89-L97 HydrophobicContact CG1-CD1 3.92Å; V89-L97 HydrophobicContact CG1-CD2 3.64Å; V89-L97 HydrophobicContact CG1-CG 4.35Å; V89-Y121 HydrophobicContact CB-CE2 4.44Å; V89-Y121 WeakPolarHBondContact CB-OH 3.43Å; V89-Y121 HydrophobicContact CG2-CE2 3.51Å; V89-Y121 WeakPolarHBondContact CG2-OH 3.37Å; V89-V122 PolarHBondContact N-O 3Å; V89-S124 PolarHBondContact O-N 3.29Å; V89-V130 HydrophobicContact CG1-CG2 4.14Å
90G98.5Very high98.6Very high0 Ų028.3 Ų28.30%014%0.142CC..PPolyproline II helixtrans-69.9166-175.800000115V43 Y53 S124 G127V43-G90 PolarHBondContact O-N 2.84Å; V43-G90 VanDerWaalsContact O-N 3.14Å; Y53-G90 WeakPolarHBondContact OH-CA 3.34Å; G90-S124 CarbonylContact C-O 3.57Å; G90-G127 PolarHBondContact O-N 2.9Å
91G97.8Very high98.6Very high8 Ų827.8 Ų27.88%0.08214%0.138CC..PPolyproline II helixtrans-86.7170.6168.900000112.4A46 Y53 S124A46-G91 VanDerWaalsContact CB-O 3.29Å; A46-G91 WeakPolarHBondContact CB-O 3.29Å; Y53-G91 WeakPolarHBondContact CE1-O 3.39Å; Y53-G91 PolarHBondContact OH-N 3.32Å; Y53-G91 PolarHBondContact OH-O 3.06Å; Y53-G91 VanDerWaalsContact OH-O 3.13Å; G91-S124 WeakPolarHBondContact CA-O 3.18Å; G91-S124 PolarHBondContact N-O 3.22Å
92G97.9Very high98.6Very high24 Ų2430.6 Ų30.625%0.24715%0.149CC..SBendtrans143.9-135.8-173.100000108.2
93N98.7Very high98.6Very high25 Ų2531.1 Ų31.113%0.13416%0.156CC..  trans-96.6121.5174.2-173-81.2000111.7A46 F95 V96 L97 D140 M141 V143A46-N93 PolarHBondContact O-N 3.14Å; N93-F95 PolarHBondContact O-N 2.88Å; N93-F95 WeakPolarHBondContact OD1-CB 3.47Å; N93-F95 PolarHBondContact OD1-N 2.88Å; N93-V96 HydrophobicContact CB-CB 4.17Å; N93-V96 HydrophobicContact CB-CG2 3.91Å; N93-V96 PolarHBondContact O-N 3.3Å; N93-V96 WeakPolarHBondContact OD1-CG2 3.46Å; N93-V96 PolarHBondContact OD1-N 3.43Å; N93-V96 VanDerWaalsContact OD1-N 3.07Å; N93-L97 PolarHBondContact O-N 3.08Å; N93-D140 WeakPolarHBondContact CA-OD2 3.45Å; N93-M141 PolarHBondContact ND2-O 3.34Å; N93-V143 HydrophobicContact CB-CG2 4.42Å
94T98.8Very high98.6Very high0 Ų027.5 Ų27.50%014%0.14CC..Hα-helixtrans-64.1-36.6-176.3-55.10000112.8L97 L98 A126 N129 V130 I135 T138 D140T94-L97 PolarHBondContact O-N 2.76Å; T94-L98 WeakPolarHBondContact O-CB 3.31Å; T94-L98 PolarHBondContact O-N 3.24Å; T94-A126 VanDerWaalsContact OG1-CA 3.31Å; T94-A126 WeakPolarHBondContact OG1-CA 3.39Å; T94-A126 VanDerWaalsContact OG1-CB 3.28Å; T94-A126 WeakPolarHBondContact OG1-CB 3.26Å; T94-N129 HydrophobicContact CG2-CB 3.68Å; T94-N129 PolarHBondContact OG1-OD1 3.04Å; T94-V130 HydrophobicContact CG2-CG1 4.09Å; T94-I135 HydrophobicContact CG2-CB 3.61Å; T94-I135 HydrophobicContact CG2-CD1 4.11Å; T94-I135 HydrophobicContact CG2-CG1 4.49Å; T94-I135 HydrophobicContact CG2-CG2 3.43Å; T94-I135 VanDerWaalsContact CG2-CG2 3.43Å; T94-T138 WeakPolarHBondContact CB-OG1 3.35Å; T94-T138 HydrophobicContact CG2-CG2 4.39Å; T94-T138 PolarHBondContact OG1-OG1 3.07Å; T94-D140 VanDerWaalsContact CB-OD2 3.25Å; T94-D140 WeakPolarHBondContact CB-OD2 3.34Å; T94-D140 PolarHBondContact N-OD2 2.93Å; T94-D140 PolarHBondContact OG1-OD2 3.12Å
95F98.9Very high98.6Very high20 Ų2034.2 Ų34.29%0.08817%0.165CC..Hα-helixtrans-69.5-40.3178.1-66.1-95.3000111.8N93 R99 I135 T138 D140 M141 P142 A144 P146 F149N93-F95 PolarHBondContact O-N 2.88Å; N93-F95 WeakPolarHBondContact OD1-CB 3.47Å; N93-F95 PolarHBondContact OD1-N 2.88Å; F95-R99 VanDerWaalsContact O-CB 3.22Å; F95-R99 WeakPolarHBondContact O-CB 3.34Å; F95-R99 PolarHBondContact O-N 3.01Å; F95-I135 HydrophobicContact CD1-CD1 3.77Å; F95-I135 HydrophobicContact CE1-CD1 3.92Å; F95-I135 HydrophobicContact CG-CD1 4.11Å; F95-I135 HydrophobicContact CZ-CD1 4.39Å; F95-T138 HydrophobicContact CD2-CG2 4.31Å; F95-T138 HydrophobicContact CE2-CG2 3.53Å; F95-T138 HydrophobicContact CZ-CG2 4.06Å; F95-D140 HydrophobicContact CD2-CB 4.29Å; F95-D140 HydrophobicContact CE2-CB 4.42Å; F95-D140 VanDerWaalsContact CE2-O 3.3Å; F95-D140 WeakPolarHBondContact CE2-O 3.28Å; F95-M141 WeakPolarHBondContact CD2-O 3.01Å; F95-P142 HydrophobicContact CD1-CB 3.93Å; F95-P142 HydrophobicContact CD2-CB 4.21Å; F95-P142 HydrophobicContact CE1-CB 3.71Å; F95-P142 HydrophobicContact CE2-CB 4Å; F95-P142 HydrophobicContact CG-CB 4.18Å; F95-P142 HydrophobicContact CZ-CB 3.75Å; F95-A144 HydrophobicContact CB-CB 4.3Å; F95-A144 WeakPolarHBondContact CB-O 3.31Å; F95-P146 HydrophobicContact CD1-CG 4.36Å; F95-F149 HydrophobicContact CD1-CE1 4Å; F95-F149 HydrophobicContact CE1-CD1 4.23Å; F95-F149 AromaticContact CE1-CE1 3.56Å; F95-F149 HydrophobicContact CE1-CE1 3.56Å; F95-F149 HydrophobicContact CE1-CZ 4.08Å
96V98.8Very high98.6Very high40 Ų4030.1 Ų30.124%0.24215%0.146CC..Hα-helixtrans-62.7-48.1173.7179.10000109.8N93 R99 S100 V143 A144N93-V96 HydrophobicContact CB-CB 4.17Å; N93-V96 HydrophobicContact CB-CG2 3.91Å; N93-V96 PolarHBondContact O-N 3.3Å; N93-V96 WeakPolarHBondContact OD1-CG2 3.46Å; N93-V96 PolarHBondContact OD1-N 3.43Å; N93-V96 VanDerWaalsContact OD1-N 3.07Å; V96-R99 PolarHBondContact O-N 3.12Å; V96-S100 PolarHBondContact O-N 3.35Å; V96-S100 PolarHBondContact O-OG 3.22Å; V96-V143 HydrophobicContact CG2-CG2 3.73Å; V96-A144 HydrophobicContact CG2-CB 3.88Å
97L98.9Very high98.6Very high0 Ų030.5 Ų30.50%015%0.148CC..Hα-helixtrans-57-53.6177.6176.159.3000111.7A46 V89 N93 T94 R99 S100 L101 A126 V130A46-L97 HydrophobicContact CB-CB 3.94Å; A46-L97 HydrophobicContact CB-CD1 4.46Å; A46-L97 HydrophobicContact CB-CD2 4.31Å; A46-L97 HydrophobicContact CB-CG 4.46Å; V89-L97 HydrophobicContact CG1-CD1 3.92Å; V89-L97 HydrophobicContact CG1-CD2 3.64Å; V89-L97 HydrophobicContact CG1-CG 4.35Å; N93-L97 PolarHBondContact O-N 3.08Å; T94-L97 PolarHBondContact O-N 2.76Å; L97-R99 VanDerWaalsContact C-N 3.34Å; L97-R99 PolarHBondContact O-N 3.18Å; L97-S100 PolarHBondContact O-N 3.39Å; L97-L101 HydrophobicContact CD1-CD1 4.2Å; L97-L101 HydrophobicContact CD1-CG 4.21Å; L97-L101 HydrophobicContact CG-CD1 4.25Å; L97-L101 WeakPolarHBondContact O-CG 3.48Å; L97-L101 PolarHBondContact O-N 3.26Å; L97-A126 HydrophobicContact CD2-CB 3.97Å; L97-V130 HydrophobicContact CD2-CB 4.44Å; L97-V130 HydrophobicContact CD2-CG1 3.81Å; L97-V130 HydrophobicContact CD2-CG2 3.73Å; L97-V130 HydrophobicContact CG-CG1 4.07Å; L97-V130 HydrophobicContact CG-CG2 4.42Å
98L98.9Very high98.5Very high0 Ų035.6 Ų35.60%018%0.175CC..Hα-helixtrans-62.7-42.6-177.3-176.260.6000111.3T94 S100 L101 Y102 L107 V130 I135 P146 S148 A151T94-L98 WeakPolarHBondContact O-CB 3.31Å; T94-L98 PolarHBondContact O-N 3.24Å; L98-S100 VanDerWaalsContact C-N 3.34Å; L98-S100 PolarHBondContact O-N 3.05Å; L98-L101 PolarHBondContact O-N 2.92Å; L98-Y102 HydrophobicContact CD1-CD2 3.94Å; L98-Y102 HydrophobicContact CD1-CE2 3.71Å; L98-Y102 HydrophobicContact CD2-CE2 4.16Å; L98-Y102 HydrophobicContact CG-CD2 3.86Å; L98-Y102 HydrophobicContact CG-CE2 3.79Å; L98-Y102 WeakPolarHBondContact O-CD2 3.37Å; L98-Y102 PolarHBondContact O-N 3.47Å; L98-L107 HydrophobicContact CD1-CD1 4.12Å; L98-L107 HydrophobicContact CD1-CD2 4.07Å; L98-V130 HydrophobicContact CB-CG1 4.26Å; L98-V130 HydrophobicContact CD1-CG1 4.43Å; L98-I135 HydrophobicContact CB-CD1 4.17Å; L98-I135 HydrophobicContact CB-CG2 4.47Å; L98-I135 HydrophobicContact CD2-CB 4.37Å; L98-I135 HydrophobicContact CD2-CD1 3.53Å; L98-I135 HydrophobicContact CD2-CG1 3.67Å; L98-I135 HydrophobicContact CD2-CG2 3.82Å; L98-I135 HydrophobicContact CG-CD1 4.49Å; L98-P146 HydrophobicContact CB-CB 4.28Å; L98-P146 HydrophobicContact CD2-CB 4.06Å; L98-P146 HydrophobicContact CD2-CG 4.08Å; L98-P146 HydrophobicContact CG-CB 3.99Å; L98-P146 HydrophobicContact CG-CG 4.46Å; L98-S148 VanDerWaalsContact CD2-O 3.25Å; L98-S148 WeakPolarHBondContact CD2-O 3.33Å; L98-A151 HydrophobicContact CD1-CB 4.23Å
99R98.8Very high98.5Very high105 Ų10536.6 Ų36.640%0.39618%0.182SC..Hα-helixtrans-56.9-48.4175.2177.4-176.4166.4-177.7-1.6111.1F95 V96 L97 L101 Y102 E103 P146F95-R99 VanDerWaalsContact O-CB 3.22Å; F95-R99 WeakPolarHBondContact O-CB 3.34Å; F95-R99 PolarHBondContact O-N 3.01Å; V96-R99 PolarHBondContact O-N 3.12Å; L97-R99 VanDerWaalsContact C-N 3.34Å; L97-R99 PolarHBondContact O-N 3.18Å; R99-L101 VanDerWaalsContact C-N 3.34Å; R99-L101 PolarHBondContact O-N 3.44Å; R99-Y102 PolarHBondContact O-N 3.42Å; R99-E103 HydrophobicContact CG-CG 4.31Å; R99-E103 IonicContact CZ-OE1 3.21Å; R99-E103 VanDerWaalsContact CZ-OE1 3.24Å; R99-E103 IonicContact NE-OE1 4Å; R99-E103 PolarHBondContact NE-OE1 3.47Å; R99-E103 IonicContact NE-OE2 2.63Å; R99-E103 IonicContact NH2-OE1 3.53Å; R99-E103 PolarHBondContact NH2-OE1 3.45Å; R99-E103 WeakPolarHBondContact O-CG 3.37Å; R99-E103 PolarHBondContact O-N 2.82Å; R99-P146 HydrophobicContact CB-CB 4.16Å
100S98.7Very high98.5Very high17 Ų1736.6 Ų36.612%0.11918%0.182CC..Hα-helixtrans-63.1-38.8178.7-65.80000112.7V96 L97 L98 Y102 E103 M104V96-S100 PolarHBondContact O-N 3.35Å; V96-S100 PolarHBondContact O-OG 3.22Å; L97-S100 PolarHBondContact O-N 3.39Å; L98-S100 VanDerWaalsContact C-N 3.34Å; L98-S100 PolarHBondContact O-N 3.05Å; S100-Y102 VanDerWaalsContact C-N 3.32Å; S100-Y102 PolarHBondContact O-N 3.01Å; S100-E103 PolarHBondContact O-N 2.93Å; S100-M104 WeakPolarHBondContact O-CB 3.44Å; S100-M104 VanDerWaalsContact O-CG 3.31Å; S100-M104 WeakPolarHBondContact O-CG 3.34Å; S100-M104 PolarHBondContact O-N 2.99Å
101L98.8Very high98.5Very high0 Ų039.7 Ų39.70%019%0.193CC..Hα-helixtrans-64-36.4175.5-65.9177.2000112.2V43 Y45 L97 L98 R99 K105 L106 L107 I110 V130V43-L101 HydrophobicContact CG1-CD2 4.18Å; Y45-L101 HydrophobicContact CD2-CD2 4.41Å; L97-L101 HydrophobicContact CD1-CD1 4.2Å; L97-L101 HydrophobicContact CD1-CG 4.21Å; L97-L101 HydrophobicContact CG-CD1 4.25Å; L97-L101 WeakPolarHBondContact O-CG 3.48Å; L97-L101 PolarHBondContact O-N 3.26Å; L98-L101 PolarHBondContact O-N 2.92Å; R99-L101 VanDerWaalsContact C-N 3.34Å; R99-L101 PolarHBondContact O-N 3.44Å; L101-K105 PolarHBondContact O-N 3.4Å; L101-L106 HydrophobicContact CD2-CB 4.03Å; L101-L106 HydrophobicContact CD2-CD1 4.18Å; L101-L106 PolarHBondContact O-N 3.02Å; L101-L107 HydrophobicContact CB-CD2 4.06Å; L101-L107 HydrophobicContact CB-CG 4Å; L101-L107 HydrophobicContact CD1-CD2 4.07Å; L101-I110 HydrophobicContact CD2-CD1 4.12Å; L101-V130 HydrophobicContact CD1-CB 4.49Å; L101-V130 HydrophobicContact CD1-CG2 4.3Å
102Y98.7Very high98.5Very high61 Ų6143.4 Ų43.424%0.23921%0.209CC..Hα-helixtrans-68.8-50.9172.6-89.1-69.2000112.6L98 R99 S100 M104 K105 L107 P146 P147 S148 E150L98-Y102 HydrophobicContact CD1-CD2 3.94Å; L98-Y102 HydrophobicContact CD1-CE2 3.71Å; L98-Y102 HydrophobicContact CD2-CE2 4.16Å; L98-Y102 HydrophobicContact CG-CD2 3.86Å; L98-Y102 HydrophobicContact CG-CE2 3.79Å; L98-Y102 WeakPolarHBondContact O-CD2 3.37Å; L98-Y102 PolarHBondContact O-N 3.47Å; R99-Y102 PolarHBondContact O-N 3.42Å; S100-Y102 VanDerWaalsContact C-N 3.32Å; S100-Y102 PolarHBondContact O-N 3.01Å; Y102-M104 PolarHBondContact O-N 3.38Å; Y102-K105 PolarHBondContact O-N 2.98Å; Y102-L107 HydrophobicContact CD1-CD1 3.67Å; Y102-L107 HydrophobicContact CD2-CD1 3.71Å; Y102-L107 HydrophobicContact CE1-CD1 3.43Å; Y102-L107 VanDerWaalsContact CE1-CD1 3.43Å; Y102-L107 HydrophobicContact CE2-CD1 3.48Å; Y102-L107 VanDerWaalsContact CE2-CD1 3.48Å; Y102-L107 HydrophobicContact CG-CD1 3.79Å; Y102-P146 HydrophobicContact CD2-CB 4.38Å; Y102-P147 HydrophobicContact CD1-CG 3.72Å; Y102-P147 HydrophobicContact CD2-CG 3.75Å; Y102-P147 HydrophobicContact CE1-CG 4.26Å; Y102-P147 HydrophobicContact CE2-CG 4.27Å; Y102-P147 HydrophobicContact CG-CG 3.45Å; Y102-P147 VanDerWaalsContact CG-CG 3.45Å; Y102-S148 WeakPolarHBondContact OH-CB 3.23Å; Y102-E150 PolarHBondContact OH-O 2.95Å
103E98.1Very high98.5Very high115 Ų11542.7 Ų42.754%0.53720%0.199SC..Hα-helixtrans-58.9-37.1-178.6-74.8176.3163.400111.7R99 S100R99-E103 HydrophobicContact CG-CG 4.31Å; R99-E103 IonicContact CZ-OE1 3.21Å; R99-E103 VanDerWaalsContact CZ-OE1 3.24Å; R99-E103 IonicContact NE-OE1 4Å; R99-E103 PolarHBondContact NE-OE1 3.47Å; R99-E103 IonicContact NE-OE2 2.63Å; R99-E103 IonicContact NH2-OE1 3.53Å; R99-E103 PolarHBondContact NH2-OE1 3.45Å; R99-E103 WeakPolarHBondContact O-CG 3.37Å; R99-E103 PolarHBondContact O-N 2.82Å; S100-E103 PolarHBondContact O-N 2.93Å
104M97.7Very high98.5Very high58 Ų5841.5 Ų41.529%0.28619%0.192SC..THydrogen-bonded Turntrans-89.42.9177.8-59.8-178.5-162.300113.7Y45 S100 Y102 L106Y45-M104 HydrophobicContact CD1-CE 4.07Å; Y45-M104 HydrophobicContact CD2-SD 4.26Å; Y45-M104 HydrophobicContact CE1-CE 3.78Å; Y45-M104 HydrophobicContact CE1-SD 4.01Å; Y45-M104 HydrophobicContact CE2-CE 4.35Å; Y45-M104 HydrophobicContact CE2-SD 3.65Å; Y45-M104 HydrophobicContact CG-CE 4.48Å; S100-M104 WeakPolarHBondContact O-CB 3.44Å; S100-M104 VanDerWaalsContact O-CG 3.31Å; S100-M104 WeakPolarHBondContact O-CG 3.34Å; S100-M104 PolarHBondContact O-N 2.99Å; Y102-M104 PolarHBondContact O-N 3.38Å; M104-L106 VanDerWaalsContact C-N 3.25Å; M104-L106 HydrophobicContact CB-CD1 3.77Å; M104-L106 HydrophobicContact CB-CD2 4.43Å; M104-L106 HydrophobicContact CB-CG 3.67Å; M104-L106 WeakPolarHBondContact O-CG 3.33Å; M104-L106 PolarHBondContact O-N 2.71Å; M104-L106 HydrophobicContact SD-CD1 4.16Å
105K97.9Very high98.4Very high160 Ų16043.4 Ų43.470%0.69620%0.203SC*.THydrogen-bonded Turntrans53.736.5-179.1-57.2-178.7179.6-1800114.2L101 Y102 P109L101-K105 PolarHBondContact O-N 3.4Å; Y102-K105 PolarHBondContact O-N 2.98Å; K105-P109 VanDerWaalsContact O-CD 3.24Å; K105-P109 WeakPolarHBondContact O-CD 3.42Å
106L98.6Very high98.3Very high0 Ų049.1 Ų49.10%023%0.229CC..  trans-91.7-14.1-174.7-59176.9000113.9Y45 L71 R77 L81 L101 M104 I110Y45-L106 HydrophobicContact CE2-CD1 3.85Å; L71-L106 HydrophobicContact CD2-CD1 3.94Å; R77-L106 HydrophobicContact CB-CD2 3.83Å; L81-L106 HydrophobicContact CD1-CB 4.5Å; L81-L106 HydrophobicContact CD1-CD2 3.85Å; L101-L106 HydrophobicContact CD2-CB 4.03Å; L101-L106 HydrophobicContact CD2-CD1 4.18Å; L101-L106 PolarHBondContact O-N 3.02Å; M104-L106 VanDerWaalsContact C-N 3.25Å; M104-L106 HydrophobicContact CB-CD1 3.77Å; M104-L106 HydrophobicContact CB-CD2 4.43Å; M104-L106 HydrophobicContact CB-CG 3.67Å; M104-L106 WeakPolarHBondContact O-CG 3.33Å; M104-L106 PolarHBondContact O-N 2.71Å; M104-L106 HydrophobicContact SD-CD1 4.16Å; L106-I110 HydrophobicContact CB-CD1 4.03Å; L106-I110 VanDerWaalsContact O-CB 3.31Å; L106-I110 WeakPolarHBondContact O-CB 3.22Å; L106-I110 WeakPolarHBondContact O-CD1 3.17Å; L106-I110 WeakPolarHBondContact O-CG1 3.41Å; L106-I110 PolarHBondContact O-N 2.86Å
107L98.5Very high98.1Very high7 Ų755.2 Ų55.24%0.03725%0.248CC..Hα-helixtrans-59.5-50.7-178.5-75.3171.9000112.5L98 L101 Y102 R111 L152L98-L107 HydrophobicContact CD1-CD1 4.12Å; L98-L107 HydrophobicContact CD1-CD2 4.07Å; L101-L107 HydrophobicContact CB-CD2 4.06Å; L101-L107 HydrophobicContact CB-CG 4Å; L101-L107 HydrophobicContact CD1-CD2 4.07Å; Y102-L107 HydrophobicContact CD1-CD1 3.67Å; Y102-L107 HydrophobicContact CD2-CD1 3.71Å; Y102-L107 HydrophobicContact CE1-CD1 3.43Å; Y102-L107 VanDerWaalsContact CE1-CD1 3.43Å; Y102-L107 HydrophobicContact CE2-CD1 3.48Å; Y102-L107 VanDerWaalsContact CE2-CD1 3.48Å; Y102-L107 HydrophobicContact CG-CD1 3.79Å; L107-R111 VanDerWaalsContact O-CB 3.26Å; L107-R111 WeakPolarHBondContact O-CB 3.38Å; L107-R111 PolarHBondContact O-N 3.28Å; L107-L152 HydrophobicContact CB-CD2 4.33Å; L107-L152 HydrophobicContact CD2-CD2 3.47Å; L107-L152 VanDerWaalsContact CD2-CD2 3.47Å; L107-L152 HydrophobicContact CD2-CG 3.8Å; L107-L152 HydrophobicContact CG-CD2 4.47Å; L107-L152 WeakPolarHBondContact O-CD2 3.44Å
108D97.8Very high98Very high107 Ų10756 Ų5657%0.57226%0.256SS*.Hα-helixtrans-67.9-48.1-176.7-63.1-20.6000112.3I110 R111 E112D108-I110 PolarHBondContact O-N 3.24Å; D108-R111 PolarHBondContact O-N 3.43Å; D108-R111 IonicContact OD1-CZ 3.64Å; D108-R111 IonicContact OD1-NH1 3.7Å; D108-R111 PolarHBondContact OD1-NH1 3.21Å; D108-R111 IonicContact OD1-NH2 2.71Å; D108-E112 WeakPolarHBondContact O-CB 3.33Å; D108-E112 PolarHBondContact O-N 3.06Å
109P98.2Very high98Very high21 Ų2156.6 Ų56.614%0.13626%0.259CS..Hα-helixtrans-56.7-45.1174.2-26.935000113.1E78 L81 K105 E112 L113E78-P109 HydrophobicContact CG-CG 4.22Å; L81-P109 HydrophobicContact CD1-CB 4.22Å; K105-P109 VanDerWaalsContact O-CD 3.24Å; K105-P109 WeakPolarHBondContact O-CD 3.42Å; P109-E112 PolarHBondContact O-N 3.18Å; P109-L113 WeakPolarHBondContact O-CB 3.36Å; P109-L113 WeakPolarHBondContact O-CD1 3.3Å; P109-L113 WeakPolarHBondContact O-CG 3.21Å; P109-L113 PolarHBondContact O-N 3.12Å
110I98.8Very high98Very high0 Ų052 Ų520%024%0.243CC..Hα-helixtrans-62-48.1177.6-69.3168.8000110.2L81 I87 L101 L106 D108 E112 L113 V114 Y121 L152L81-I110 HydrophobicContact CD1-CD1 4.38Å; L81-I110 HydrophobicContact CD1-CG1 3.74Å; L81-I110 HydrophobicContact CD2-CD1 4.47Å; L81-I110 HydrophobicContact CD2-CG1 3.9Å; L81-I110 HydrophobicContact CG-CG1 4.49Å; I87-I110 HydrophobicContact CD1-CB 4.46Å; I87-I110 HydrophobicContact CD1-CD1 4.44Å; I87-I110 HydrophobicContact CD1-CG1 4.12Å; I87-I110 HydrophobicContact CD1-CG2 3.62Å; L101-I110 HydrophobicContact CD2-CD1 4.12Å; L106-I110 HydrophobicContact CB-CD1 4.03Å; L106-I110 VanDerWaalsContact O-CB 3.31Å; L106-I110 WeakPolarHBondContact O-CB 3.22Å; L106-I110 WeakPolarHBondContact O-CD1 3.17Å; L106-I110 WeakPolarHBondContact O-CG1 3.41Å; L106-I110 PolarHBondContact O-N 2.86Å; D108-I110 PolarHBondContact O-N 3.24Å; I110-E112 PolarHBondContact O-N 3.05Å; I110-L113 PolarHBondContact O-N 2.96Å; I110-V114 HydrophobicContact CG2-CG2 4.18Å; I110-V114 WeakPolarHBondContact O-CB 3.36Å; I110-V114 VanDerWaalsContact O-CG2 3.22Å; I110-V114 WeakPolarHBondContact O-CG2 3.5Å; I110-V114 PolarHBondContact O-N 3.42Å; I110-Y121 HydrophobicContact CG2-CD2 4.46Å; I110-Y121 HydrophobicContact CG2-CE2 4.34Å; I110-L152 HydrophobicContact CB-CD2 3.82Å; I110-L152 HydrophobicContact CG2-CD1 3.93Å; I110-L152 HydrophobicContact CG2-CD2 3.65Å; I110-L152 HydrophobicContact CG2-CG 4.44Å
111R98.4Very high98Very high66 Ų6651.2 Ų51.225%0.24924%0.237CC..Hα-helixtrans-59.4-45.9-179.6-173.6-173.7-55.3115.70.9111.6L107 D108 L115 A151 L152 L154L107-R111 VanDerWaalsContact O-CB 3.26Å; L107-R111 WeakPolarHBondContact O-CB 3.38Å; L107-R111 PolarHBondContact O-N 3.28Å; D108-R111 PolarHBondContact O-N 3.43Å; D108-R111 IonicContact OD1-CZ 3.64Å; D108-R111 IonicContact OD1-NH1 3.7Å; D108-R111 PolarHBondContact OD1-NH1 3.21Å; D108-R111 IonicContact OD1-NH2 2.71Å; R111-L115 HydrophobicContact CG-CD1 3.65Å; R111-L115 HydrophobicContact CG-CG 4.25Å; R111-L115 VanDerWaalsContact O-CB 3.27Å; R111-L115 WeakPolarHBondContact O-CB 3.38Å; R111-L115 WeakPolarHBondContact O-CG 3.15Å; R111-L115 PolarHBondContact O-N 3.01Å; R111-A151 PolarHBondContact NH2-O 2.86Å; R111-L152 WeakPolarHBondContact CD-O 3.44Å; R111-L152 WeakPolarHBondContact CG-O 3.32Å; R111-L152 PolarHBondContact NE-O 3.09Å; R111-L154 HydrophobicContact CG-CD2 4.38Å
112E97.7Very high98Very high86 Ų8651.2 Ų51.240%0.40224%0.237SC..Hα-helixtrans-60.2-53.3178-173.9-169.8127.100111.3D108 P109 I110 V114 L115 Q116D108-E112 WeakPolarHBondContact O-CB 3.33Å; D108-E112 PolarHBondContact O-N 3.06Å; P109-E112 PolarHBondContact O-N 3.18Å; I110-E112 PolarHBondContact O-N 3.05Å; E112-V114 VanDerWaalsContact C-N 3.31Å; E112-V114 PolarHBondContact O-N 3.39Å; E112-L115 PolarHBondContact O-N 3.39Å; E112-Q116 HydrophobicContact CG-CG 4.31Å; E112-Q116 VanDerWaalsContact O-CB 3.23Å; E112-Q116 WeakPolarHBondContact O-CB 3.23Å; E112-Q116 WeakPolarHBondContact O-CG 3.28Å; E112-Q116 PolarHBondContact O-N 2.74Å
113L98.4Very high98Very high8 Ų848.3 Ų48.34%0.04223%0.226CC..Hα-helixtrans-60.8-41.1-176.6-69.7167.6000111.8L81 R82 P109 I110 R117 G118 L119L81-L113 HydrophobicContact CB-CD1 3.72Å; L81-L113 WeakPolarHBondContact O-CD1 3.46Å; R82-L113 HydrophobicContact CG-CD2 4.42Å; P109-L113 WeakPolarHBondContact O-CB 3.36Å; P109-L113 WeakPolarHBondContact O-CD1 3.3Å; P109-L113 WeakPolarHBondContact O-CG 3.21Å; P109-L113 PolarHBondContact O-N 3.12Å; I110-L113 PolarHBondContact O-N 2.96Å; L113-R117 HydrophobicContact CD2-CG 4.47Å; L113-R117 CarbonylContact O-C 3.58Å; L113-R117 WeakPolarHBondContact O-CA 3.24Å; L113-R117 WeakPolarHBondContact O-CB 3.28Å; L113-R117 PolarHBondContact O-N 3.19Å; L113-R117 VanDerWaalsContact O-N 3.12Å; L113-G118 PolarHBondContact O-N 3.22Å; L113-G118 VanDerWaalsContact O-N 3.07Å; L113-L119 HydrophobicContact CB-CB 4.05Å; L113-L119 HydrophobicContact CB-CD2 3.77Å; L113-L119 HydrophobicContact CD1-CD2 4.17Å; L113-L119 WeakPolarHBondContact O-CB 3.36Å; L113-L119 PolarHBondContact O-N 3.43Å; L113-L119 VanDerWaalsContact O-N 3.08Å
114V98.5Very high98Very high0 Ų042.9 Ų42.90%020%0.201CC..Hα-helixtrans-73.3-47.8179.9176.40000111.7L7 I110 E112 G118 L119 Y121 L154L7-V114 HydrophobicContact CD2-CG1 3.3Å; I110-V114 HydrophobicContact CG2-CG2 4.18Å; I110-V114 WeakPolarHBondContact O-CB 3.36Å; I110-V114 VanDerWaalsContact O-CG2 3.22Å; I110-V114 WeakPolarHBondContact O-CG2 3.5Å; I110-V114 PolarHBondContact O-N 3.42Å; E112-V114 VanDerWaalsContact C-N 3.31Å; E112-V114 PolarHBondContact O-N 3.39Å; V114-G118 WeakPolarHBondContact O-CA 3.31Å; V114-G118 PolarHBondContact O-N 2.72Å; V114-L119 HydrophobicContact CG2-CB 4.31Å; V114-Y121 HydrophobicContact CG2-CD2 4.1Å; V114-L154 HydrophobicContact CB-CD2 3.93Å; V114-L154 HydrophobicContact CG1-CD1 4.05Å; V114-L154 HydrophobicContact CG1-CD2 3.88Å; V114-L154 HydrophobicContact CG1-CG 4.44Å
115L97.2Very high98.1Very high41 Ų4140.8 Ų40.822%0.21519%0.192CC..Hα-helixtrans-78.2-31.4-173.3-66.8-176.4000113.7S3 A4 R5 R111 E112 L154S3-L115 WeakPolarHBondContact OG-CD2 3.31Å; S3-L115 PolarHBondContact OG-O 2.85Å; S3-L115 VanDerWaalsContact OG-O 3.1Å; A4-L115 PolarHBondContact N-O 2.94Å; R5-L115 HydrophobicContact CG-CD2 3.95Å; R111-L115 HydrophobicContact CG-CD1 3.65Å; R111-L115 HydrophobicContact CG-CG 4.25Å; R111-L115 VanDerWaalsContact O-CB 3.27Å; R111-L115 WeakPolarHBondContact O-CB 3.38Å; R111-L115 WeakPolarHBondContact O-CG 3.15Å; R111-L115 PolarHBondContact O-N 3.01Å; E112-L115 PolarHBondContact O-N 3.39Å; L115-L154 HydrophobicContact CD2-CD2 4.26Å; L115-L154 HydrophobicContact CG-CD2 4.14Å
116Q95.9Very high98.1Very high139 Ų13933.1 Ų33.165%0.6516%0.159SC*.Hα-helixtrans-104.2-39.5-173.7-53.9-177.516.800112.6E112E112-Q116 HydrophobicContact CG-CG 4.31Å; E112-Q116 VanDerWaalsContact O-CB 3.23Å; E112-Q116 WeakPolarHBondContact O-CB 3.23Å; E112-Q116 WeakPolarHBondContact O-CG 3.28Å; E112-Q116 PolarHBondContact O-N 2.74Å
117R95.5Very high98.1Very high168 Ų16833.1 Ų33.163%0.63416%0.159SC*.Hα-helixtrans-100.7-6.7-178.8-51.1-164.2-172.2-159.9-1.9113.8L113 L119L113-R117 HydrophobicContact CD2-CG 4.47Å; L113-R117 CarbonylContact O-C 3.58Å; L113-R117 WeakPolarHBondContact O-CA 3.24Å; L113-R117 WeakPolarHBondContact O-CB 3.28Å; L113-R117 PolarHBondContact O-N 3.19Å; L113-R117 VanDerWaalsContact O-N 3.12Å; R117-L119 VanDerWaalsContact C-N 3.29Å; R117-L119 PolarHBondContact O-N 2.97Å
118G96.9Very high98.2Very high16 Ų1632.8 Ų32.817%0.16516%0.157CC..  trans6729.1179.200000114A4 L113 V114 P120A4-G118 WeakPolarHBondContact O-CA 3.18Å; L113-G118 PolarHBondContact O-N 3.22Å; L113-G118 VanDerWaalsContact O-N 3.07Å; V114-G118 WeakPolarHBondContact O-CA 3.31Å; V114-G118 PolarHBondContact O-N 2.72Å; G118-P120 VanDerWaalsContact O-CD 3.31Å; G118-P120 WeakPolarHBondContact O-CD 3.22Å; G118-P120 VanDerWaalsContact O-N 3.14Å
119L98.5Very high98.2Very high14 Ų1427.8 Ų27.87%0.07313%0.13CC..  trans-52.6119.4171.617965.5000108.9A84 I87 L113 V114 R117 Y121A84-L119 HydrophobicContact CB-CD1 4.07Å; A84-L119 WeakPolarHBondContact O-CD1 3.31Å; I87-L119 HydrophobicContact CD1-CD2 4.4Å; I87-L119 HydrophobicContact CG1-CD2 4.37Å; I87-L119 HydrophobicContact CG2-CD2 3.92Å; L113-L119 HydrophobicContact CB-CB 4.05Å; L113-L119 HydrophobicContact CB-CD2 3.77Å; L113-L119 HydrophobicContact CD1-CD2 4.17Å; L113-L119 WeakPolarHBondContact O-CB 3.36Å; L113-L119 PolarHBondContact O-N 3.43Å; L113-L119 VanDerWaalsContact O-N 3.08Å; V114-L119 HydrophobicContact CG2-CB 4.31Å; R117-L119 VanDerWaalsContact C-N 3.29Å; R117-L119 PolarHBondContact O-N 2.97Å; L119-Y121 PolarHBondContact O-N 3.43Å
120P98.8Very high98.2Very high8 Ų826.8 Ų26.85%0.05212%0.123CC..  trans-58.8129.4178.9-19.128000111.1N6 L31 A35 V37 Q85 A86 I87 G118N6-P120 CarbonylContact O-C 3.55Å; N6-P120 VanDerWaalsContact O-CA 3.3Å; N6-P120 WeakPolarHBondContact O-CA 3.25Å; L31-P120 HydrophobicContact CD2-CB 3.6Å; L31-P120 HydrophobicContact CG-CB 4.37Å; A35-P120 HydrophobicContact CB-CG 3.55Å; V37-P120 HydrophobicContact CG2-CG 4.35Å; Q85-P120 WeakPolarHBondContact O-CD 3.48Å; Q85-P120 WeakPolarHBondContact O-CG 3.42Å; A86-P120 WeakPolarHBondContact CA-O 3.48Å; A86-P120 HydrophobicContact CB-CB 3.89Å; A86-P120 HydrophobicContact CB-CG 4.27Å; I87-P120 PolarHBondContact N-O 2.97Å; G118-P120 VanDerWaalsContact O-CD 3.31Å; G118-P120 WeakPolarHBondContact O-CD 3.22Å; G118-P120 VanDerWaalsContact O-N 3.14Å
121Y98.9Very high98.2Very high0 Ų026.8 Ų26.80%012%0.123CC..EExtended strand (participates in β ladder)trans-118.2126-178-178.7-81.2000110N6 L7 L8 L9 I87 V89 I110 V114 L119 G127 A131 L152 L154N6-Y121 PolarHBondContact O-N 3.32Å; L7-Y121 CarbonylContact C-O 3.42Å; L7-Y121 VanDerWaalsContact CA-O 3.31Å; L7-Y121 WeakPolarHBondContact CA-O 3.29Å; L7-Y121 HydrophobicContact CD2-CG 4.34Å; L8-Y121 PolarHBondContact N-O 2.84Å; L9-Y121 HydrophobicContact CD2-CD1 3.87Å; L9-Y121 HydrophobicContact CD2-CE1 3.79Å; I87-Y121 HydrophobicContact CD1-CD2 3.69Å; I87-Y121 HydrophobicContact CD1-CE2 4.04Å; I87-Y121 HydrophobicContact CG1-CD2 3.78Å; I87-Y121 HydrophobicContact CG1-CE2 4.4Å; I87-Y121 HydrophobicContact CG1-CG 4.5Å; V89-Y121 HydrophobicContact CB-CE2 4.44Å; V89-Y121 WeakPolarHBondContact CB-OH 3.43Å; V89-Y121 HydrophobicContact CG2-CE2 3.51Å; V89-Y121 WeakPolarHBondContact CG2-OH 3.37Å; I110-Y121 HydrophobicContact CG2-CD2 4.46Å; I110-Y121 HydrophobicContact CG2-CE2 4.34Å; V114-Y121 HydrophobicContact CG2-CD2 4.1Å; L119-Y121 PolarHBondContact O-N 3.43Å; Y121-G127 PolarHBondContact OH-O 2.99Å; Y121-A131 HydrophobicContact CD1-CB 4.48Å; Y121-A131 HydrophobicContact CE1-CB 3.67Å; Y121-L152 HydrophobicContact CE2-CD1 3.76Å; Y121-L154 HydrophobicContact CD1-CD1 4.08Å; Y121-L154 HydrophobicContact CD2-CD1 3.63Å; Y121-L154 HydrophobicContact CE1-CD1 4.22Å; Y121-L154 HydrophobicContact CE2-CD1 3.79Å; Y121-L154 HydrophobicContact CG-CD1 3.81Å
122V99Very high98.3Very high0 Ų023.6 Ų23.60%011%0.112CC..EExtended strand (participates in β ladder)trans-110.9125.8166.1-177.80000108.8L8 L10 L28 L31 F32 I87 F88 V89L8-V122 HydrophobicContact CB-CG2 4.4Å; L8-V122 WeakPolarHBondContact O-CA 3.5Å; L10-V122 HydrophobicContact CD1-CG1 4.25Å; L28-V122 HydrophobicContact CD2-CG1 3.82Å; L28-V122 HydrophobicContact CD2-CG2 3.92Å; L31-V122 HydrophobicContact CD1-CG2 4.49Å; L31-V122 HydrophobicContact CD2-CG2 4.25Å; F32-V122 HydrophobicContact CE1-CG2 3.79Å; F32-V122 HydrophobicContact CZ-CG2 3.76Å; I87-V122 PolarHBondContact O-N 3.4Å; F88-V122 CarbonylContact C-O 3.58Å; F88-V122 WeakPolarHBondContact CA-O 3.39Å; F88-V122 HydrophobicContact CB-CB 4.08Å; F88-V122 HydrophobicContact CD1-CG1 4.41Å; F88-V122 HydrophobicContact CD2-CB 3.92Å; F88-V122 HydrophobicContact CD2-CG1 3.7Å; F88-V122 HydrophobicContact CE2-CG1 3.94Å; F88-V122 HydrophobicContact CG-CB 3.97Å; F88-V122 HydrophobicContact CG-CG1 4.01Å; F88-V122 HydrophobicContact CZ-CG1 4.37Å; V89-V122 PolarHBondContact N-O 3Å
123G98.9Very high98.2Very high0 Ų025.1 Ų25.10%011%0.113CC..EExtended strand (participates in β ladder)trans-111.9140.8169.100000109.6L8 L10 T128L8-G123 PolarHBondContact O-N 2.87Å; L10-G123 WeakPolarHBondContact CB-O 3.45Å; L10-G123 PolarHBondContact N-O 3.43Å; G123-T128 VanDerWaalsContact C-OG1 3.23Å; G123-T128 PolarHBondContact O-OG1 2.97Å; G123-T128 VanDerWaalsContact O-OG1 3.05Å
124S98.7Very high98.2Very high1 Ų125.1 Ų25.11%0.00711%0.114CC..EExtended strand (participates in β ladder)trans-131.8127.4169.5170.70000110.6S12 S13 V89 G90 G91 A126 G127S12-S124 VanDerWaalsContact C-OG 3.31Å; S13-S124 PolarHBondContact N-OG 3.03Å; S13-S124 WeakPolarHBondContact OG-CB 3.49Å; S13-S124 PolarHBondContact OG-OG 3.07Å; V89-S124 PolarHBondContact O-N 3.29Å; G90-S124 CarbonylContact C-O 3.57Å; G91-S124 WeakPolarHBondContact CA-O 3.18Å; G91-S124 PolarHBondContact N-O 3.22Å; S124-A126 PolarHBondContact O-N 3.44Å; S124-G127 PolarHBondContact O-N 2.98Å
125S98.6Very high98.2Very high14 Ų1425.1 Ų25.110%0.09811%0.114CC..THydrogen-bonded Turntrans53.4-112.1178.5-174.70000110.5L10 G127 T128 N129 H162L10-S125 PolarHBondContact O-N 3.46Å; S125-G127 PolarHBondContact O-N 3.21Å; S125-T128 WeakPolarHBondContact O-CA 3.45Å; S125-T128 VanDerWaalsContact O-CB 3.28Å; S125-T128 WeakPolarHBondContact O-CB 3.31Å; S125-T128 PolarHBondContact O-N 3Å; S125-N129 PolarHBondContact O-N 3.45Å; S125-H162 PolarHBondContact OG-CD2 2.87Å; S125-H162 PolarHBondContact OG-NE2 2.59Å; S125-H162 VanDerWaalsContact OG-NE2 3.12Å
126A98.8Very high98.3Very high0 Ų027 Ų270%012%0.122CC..Hα-helixtrans-49.9-40.1172.200000114.3A46 T94 L97 S124 T128 N129 V130A46-A126 HydrophobicContact CB-CB 4.36Å; T94-A126 VanDerWaalsContact OG1-CA 3.31Å; T94-A126 WeakPolarHBondContact OG1-CA 3.39Å; T94-A126 VanDerWaalsContact OG1-CB 3.28Å; T94-A126 WeakPolarHBondContact OG1-CB 3.26Å; L97-A126 HydrophobicContact CD2-CB 3.97Å; S124-A126 PolarHBondContact O-N 3.44Å; A126-T128 VanDerWaalsContact C-N 3.3Å; A126-T128 PolarHBondContact O-N 3.44Å; A126-N129 PolarHBondContact O-N 2.74Å; A126-V130 PolarHBondContact O-N 3.24Å
127G98.9Very high98.4Very high0 Ų020.5 Ų20.50%09%0.092CC..Hα-helixtrans-60.4-38.9173.400000112.8G90 Y121 S124 S125 V130 A131G90-G127 PolarHBondContact O-N 2.9Å; Y121-G127 PolarHBondContact OH-O 2.99Å; S124-G127 PolarHBondContact O-N 2.98Å; S125-G127 PolarHBondContact O-N 3.21Å; G127-V130 VanDerWaalsContact O-CG2 3.3Å; G127-V130 WeakPolarHBondContact O-CG2 3.31Å; G127-A131 PolarHBondContact O-N 3.45Å
128T98.9Very high98.6Very high0 Ų013.2 Ų13.20%07%0.066CC..Hα-helixtrans-67.2-41.7173.9-70.30000111.5L9 L10 G123 S125 A126 V130 A131 T132 I159L9-T128 HydrophobicContact CB-CG2 3.95Å; L10-T128 PolarHBondContact N-OG1 3.02Å; L10-T128 WeakPolarHBondContact O-CB 3.47Å; L10-T128 PolarHBondContact O-OG1 2.86Å; G123-T128 VanDerWaalsContact C-OG1 3.23Å; G123-T128 PolarHBondContact O-OG1 2.97Å; G123-T128 VanDerWaalsContact O-OG1 3.05Å; S125-T128 WeakPolarHBondContact O-CA 3.45Å; S125-T128 VanDerWaalsContact O-CB 3.28Å; S125-T128 WeakPolarHBondContact O-CB 3.31Å; S125-T128 PolarHBondContact O-N 3Å; A126-T128 VanDerWaalsContact C-N 3.3Å; A126-T128 PolarHBondContact O-N 3.44Å; T128-V130 PolarHBondContact O-N 2.89Å; T128-A131 WeakPolarHBondContact O-CB 3.37Å; T128-A131 PolarHBondContact O-N 3.27Å; T128-T132 WeakPolarHBondContact O-CG2 3.42Å; T128-I159 HydrophobicContact CG2-CB 4.03Å; T128-I159 HydrophobicContact CG2-CD1 3.89Å; T128-I159 HydrophobicContact CG2-CG2 3.59Å
129N98.9Very high98.7Very high1 Ų115 Ų151%0.0057%0.071CC..Hα-helixtrans-59.2-49.1175.6-73.5124000111.8T94 S125 A126 A131 T132 T138 I159 P161T94-N129 HydrophobicContact CG2-CB 3.68Å; T94-N129 PolarHBondContact OG1-OD1 3.04Å; S125-N129 PolarHBondContact O-N 3.45Å; A126-N129 PolarHBondContact O-N 2.74Å; N129-A131 PolarHBondContact O-N 2.84Å; N129-T132 WeakPolarHBondContact O-CB 3.47Å; N129-T132 PolarHBondContact O-N 2.87Å; N129-T132 PolarHBondContact O-OG1 3.45Å; N129-T138 PolarHBondContact OD1-OG1 2.95Å; N129-I159 PolarHBondContact ND2-O 2.9Å; N129-P161 WeakPolarHBondContact ND2-CD 3.45Å; N129-P161 VanDerWaalsContact OD1-CG 3.24Å; N129-P161 WeakPolarHBondContact OD1-CG 3.49Å
130V98.9Very high98.7Very high0 Ų016.4 Ų16.40%08%0.079CC..Hα-helixtrans-69-18.1-178.2-60.80000113.4V89 T94 L97 L98 L101 A126 G127 T128 T132 I135 A151 L152V89-V130 HydrophobicContact CG1-CG2 4.14Å; T94-V130 HydrophobicContact CG2-CG1 4.09Å; L97-V130 HydrophobicContact CD2-CB 4.44Å; L97-V130 HydrophobicContact CD2-CG1 3.81Å; L97-V130 HydrophobicContact CD2-CG2 3.73Å; L97-V130 HydrophobicContact CG-CG1 4.07Å; L97-V130 HydrophobicContact CG-CG2 4.42Å; L98-V130 HydrophobicContact CB-CG1 4.26Å; L98-V130 HydrophobicContact CD1-CG1 4.43Å; L101-V130 HydrophobicContact CD1-CB 4.49Å; L101-V130 HydrophobicContact CD1-CG2 4.3Å; A126-V130 PolarHBondContact O-N 3.24Å; G127-V130 VanDerWaalsContact O-CG2 3.3Å; G127-V130 WeakPolarHBondContact O-CG2 3.31Å; T128-V130 PolarHBondContact O-N 2.89Å; V130-T132 PolarHBondContact O-N 2.81Å; V130-I135 HydrophobicContact CG1-CG2 3.82Å; V130-A151 HydrophobicContact CB-CB 4.32Å; V130-A151 WeakPolarHBondContact O-CB 3.27Å; V130-L152 HydrophobicContact CG2-CD1 4.27Å; V130-L152 WeakPolarHBondContact O-CB 3.31Å; V130-L152 VanDerWaalsContact O-CG 3.31Å; V130-L152 WeakPolarHBondContact O-CG 3.17Å; V130-L152 PolarHBondContact O-N 2.88Å
131A98.9Very high98.6Very high0 Ų022.5 Ų22.50%011%0.109CC..THydrogen-bonded Turntrans-68.5-18.9172.300000113.1L9 Y121 G127 T128 N129 L154 V155L9-A131 HydrophobicContact CD1-CB 4.4Å; L9-A131 HydrophobicContact CD2-CB 3.57Å; Y121-A131 HydrophobicContact CD1-CB 4.48Å; Y121-A131 HydrophobicContact CE1-CB 3.67Å; G127-A131 PolarHBondContact O-N 3.45Å; T128-A131 WeakPolarHBondContact O-CB 3.37Å; T128-A131 PolarHBondContact O-N 3.27Å; N129-A131 PolarHBondContact O-N 2.84Å; A131-L154 HydrophobicContact CB-CD1 4.08Å; A131-L154 WeakPolarHBondContact O-CA 3.19Å; A131-L154 VanDerWaalsContact O-CB 3.28Å; A131-L154 WeakPolarHBondContact O-CB 3.31Å; A131-L154 PolarHBondContact O-N 2.69Å; A131-V155 PolarHBondContact O-N 3.24Å
132T98.7Very high98.6Very high0 Ų026.6 Ų26.60%014%0.135CC..SBendtrans-87.5-175.1-176.373.60000112.9T128 N129 V130 S134 A153 V155 F157 N158 I159T128-T132 WeakPolarHBondContact O-CG2 3.42Å; N129-T132 WeakPolarHBondContact O-CB 3.47Å; N129-T132 PolarHBondContact O-N 2.87Å; N129-T132 PolarHBondContact O-OG1 3.45Å; V130-T132 PolarHBondContact O-N 2.81Å; T132-S134 VanDerWaalsContact C-N 3.28Å; T132-S134 PolarHBondContact O-N 2.77Å; T132-S134 PolarHBondContact OG1-O 3.16Å; T132-A153 VanDerWaalsContact O-CA 3.26Å; T132-A153 WeakPolarHBondContact O-CA 3.42Å; T132-A153 PolarHBondContact O-N 2.98Å; T132-V155 HydrophobicContact CG2-CG2 4.05Å; T132-F157 VanDerWaalsContact CB-O 3.23Å; T132-F157 WeakPolarHBondContact CB-O 3.42Å; T132-N158 PolarHBondContact OG1-ND2 3.2Å; T132-I159 HydrophobicContact CG2-CB 3.92Å; T132-I159 HydrophobicContact CG2-CD1 4.08Å; T132-I159 HydrophobicContact CG2-CG1 3.85Å
133R97Very high98.5Very high117 Ų11731.5 Ų31.544%0.44217%0.165SC..SBendtrans-57-41.5177.2-64.8-70.4-63.6-173.2-3.9112.7A151 P156R133-A151 PolarHBondContact O-N 2.97Å; R133-P156 WeakPolarHBondContact CG-O 3.15Å
134S98.6Very high98.5Very high8 Ų832.2 Ų32.26%0.05617%0.17CC..BIsolated β-bridgetrans-156.9164.7-174.768.40000111.7T132 H136 F149 N158T132-S134 VanDerWaalsContact C-N 3.28Å; T132-S134 PolarHBondContact O-N 2.77Å; T132-S134 PolarHBondContact OG1-O 3.16Å; S134-H136 VanDerWaalsContact CB-ND1 3.26Å; S134-H136 WeakPolarHBondContact CB-ND1 3.45Å; S134-H136 PolarHBondContact OG-ND1 2.91Å; S134-F149 CarbonylContact C-O 3.56Å; S134-F149 WeakPolarHBondContact CA-O 3.48Å; S134-F149 WeakPolarHBondContact CB-O 3.31Å; S134-N158 PolarHBondContact O-ND2 3.28Å; S134-N158 PolarHBondContact OG-ND2 3.38Å; S134-N158 PolarHBondContact OG-OD1 2.79Å
135I98.7Very high98.4Very high0 Ų041.2 Ų41.20%021%0.206CC..SBendtrans-91.16.4-179.864.4162.2000114.6T94 F95 L98 V130 T137 T138 P146 F149 A151T94-I135 HydrophobicContact CG2-CB 3.61Å; T94-I135 HydrophobicContact CG2-CD1 4.11Å; T94-I135 HydrophobicContact CG2-CG1 4.49Å; T94-I135 HydrophobicContact CG2-CG2 3.43Å; T94-I135 VanDerWaalsContact CG2-CG2 3.43Å; F95-I135 HydrophobicContact CD1-CD1 3.77Å; F95-I135 HydrophobicContact CE1-CD1 3.92Å; F95-I135 HydrophobicContact CG-CD1 4.11Å; F95-I135 HydrophobicContact CZ-CD1 4.39Å; L98-I135 HydrophobicContact CB-CD1 4.17Å; L98-I135 HydrophobicContact CB-CG2 4.47Å; L98-I135 HydrophobicContact CD2-CB 4.37Å; L98-I135 HydrophobicContact CD2-CD1 3.53Å; L98-I135 HydrophobicContact CD2-CG1 3.67Å; L98-I135 HydrophobicContact CD2-CG2 3.82Å; L98-I135 HydrophobicContact CG-CD1 4.49Å; V130-I135 HydrophobicContact CG1-CG2 3.82Å; I135-T137 PolarHBondContact O-N 2.8Å; I135-T138 WeakPolarHBondContact O-CB 3.27Å; I135-T138 VanDerWaalsContact O-CG2 3.22Å; I135-T138 WeakPolarHBondContact O-CG2 3.46Å; I135-T138 PolarHBondContact O-N 2.99Å; I135-P146 HydrophobicContact CD1-CG 4.38Å; I135-F149 HydrophobicContact CD1-CD1 4.04Å; I135-F149 HydrophobicContact CG1-CB 4.1Å; I135-F149 HydrophobicContact CG1-CD1 4Å; I135-F149 HydrophobicContact CG1-CG 4.35Å; I135-F149 PolarHBondContact N-O 3.21Å; I135-A151 HydrophobicContact CG2-CB 4.13Å
136H98.5Very high98.4Very high81 Ų8140.7 Ų40.738%0.37520%0.202SC..THydrogen-bonded Turntrans-54.1-26.2-175.4-67.894.9000114.4S134 F149 F184 H188S134-H136 VanDerWaalsContact CB-ND1 3.26Å; S134-H136 WeakPolarHBondContact CB-ND1 3.45Å; S134-H136 PolarHBondContact OG-ND1 2.91Å; H136-F149 AromaticContact CD2-CD2 3.88Å; H136-F149 AromaticContact NE2-CD2 3.43Å; H136-F149 WeakPolarHBondContact NE2-CD2 3.18Å; H136-F184 HydrophobicContact CB-CD2 3.56Å; H136-F184 HydrophobicContact CB-CE2 3.45Å; H136-F184 VanDerWaalsContact CB-CE2 3.45Å; H136-F184 AromaticContact CG-CE2 3.96Å; H136-H188 AromaticContact CD2-NE2 3.79Å; H136-H188 AromaticContact CE1-CE1 3.86Å; H136-H188 AromaticContact NE2-CE1 3.72Å; H136-H188 AromaticContact NE2-NE2 3.94Å
137T98.7Very high98.4Very high3 Ų345 Ų452%0.01823%0.23CC..THydrogen-bonded Turntrans-97.615.9-176.844.10000113.5I135 N158 I159 N160 L181 F184 V192I135-T137 PolarHBondContact O-N 2.8Å; T137-N158 HydrophobicContact CG2-CB 4.07Å; T137-N158 WeakPolarHBondContact OG1-CB 3.37Å; T137-N158 PolarHBondContact OG1-ND2 2.84Å; T137-I159 PolarHBondContact OG1-O 2.66Å; T137-N160 PolarHBondContact O-ND2 3.46Å; T137-L181 HydrophobicContact CG2-CD2 3.95Å; T137-F184 HydrophobicContact CG2-CB 4.37Å; T137-F184 HydrophobicContact CG2-CD1 3.78Å; T137-F184 HydrophobicContact CG2-CD2 3.95Å; T137-F184 HydrophobicContact CG2-CE1 4.01Å; T137-F184 HydrophobicContact CG2-CE2 4.2Å; T137-F184 HydrophobicContact CG2-CG 3.73Å; T137-F184 HydrophobicContact CG2-CZ 4.21Å; T137-V192 HydrophobicContact CG2-CB 4.46Å; T137-V192 HydrophobicContact CG2-CG1 3.79Å; T137-V192 HydrophobicContact CG2-CG2 3.76Å
138T98.7Very high98.3Very high14 Ų1446.9 Ų46.99%0.08624%0.243CC..  trans-70.4153.7168.7-171.20000111.8T94 F95 N129 I135 D140T94-T138 WeakPolarHBondContact CB-OG1 3.35Å; T94-T138 HydrophobicContact CG2-CG2 4.39Å; T94-T138 PolarHBondContact OG1-OG1 3.07Å; F95-T138 HydrophobicContact CD2-CG2 4.31Å; F95-T138 HydrophobicContact CE2-CG2 3.53Å; F95-T138 HydrophobicContact CZ-CG2 4.06Å; N129-T138 PolarHBondContact OD1-OG1 2.95Å; I135-T138 WeakPolarHBondContact O-CB 3.27Å; I135-T138 VanDerWaalsContact O-CG2 3.22Å; I135-T138 WeakPolarHBondContact O-CG2 3.46Å; I135-T138 PolarHBondContact O-N 2.99Å; T138-D140 VanDerWaalsContact C-N 3.33Å; T138-D140 HydrophobicContact CG2-CB 4.18Å; T138-D140 WeakPolarHBondContact OG1-CB 3.18Å; T138-D140 PolarHBondContact OG1-N 3.1Å; T138-D140 PolarHBondContact OG1-OD2 2.65Å
139N98.1Very high98.3Very high54 Ų5450.6 Ų50.629%0.28926%0.26SS..  trans-87-8.2170.2-67.2-22.9000112.6N160 P161 H162 R177N139-N160 PolarHBondContact OD1-ND2 3.33Å; N139-P161 PolarHBondContact ND2-O 2.99Å; N139-H162 PolarHBondContact ND2-O 3.27Å; N139-R177 PolarHBondContact OD1-NE 3.23Å; N139-R177 PolarHBondContact OD1-NH1 2.86Å; N139-R177 PolarHBondContact OD1-NH2 2.9Å
140D98.5Very high98.3Very high43 Ų4356.8 Ų56.823%0.2329%0.288CS..SBendtrans-72.4147.8-171-68.8-34.3000112.8N93 T94 F95 T138N93-D140 WeakPolarHBondContact CA-OD2 3.45Å; T94-D140 VanDerWaalsContact CB-OD2 3.25Å; T94-D140 WeakPolarHBondContact CB-OD2 3.34Å; T94-D140 PolarHBondContact N-OD2 2.93Å; T94-D140 PolarHBondContact OG1-OD2 3.12Å; F95-D140 HydrophobicContact CD2-CB 4.29Å; F95-D140 HydrophobicContact CE2-CB 4.42Å; F95-D140 VanDerWaalsContact CE2-O 3.3Å; F95-D140 WeakPolarHBondContact CE2-O 3.28Å; T138-D140 VanDerWaalsContact C-N 3.33Å; T138-D140 HydrophobicContact CG2-CB 4.18Å; T138-D140 WeakPolarHBondContact OG1-CB 3.18Å; T138-D140 PolarHBondContact OG1-N 3.1Å; T138-D140 PolarHBondContact OG1-OD2 2.65Å
141M98.1Very high98.3Very high137 Ų13756.8 Ų56.868%0.67529%0.289SS*.  trans-70.7142.5170-67.2-61.9-67.400110.7N93 F95 V143N93-M141 PolarHBondContact ND2-O 3.34Å; F95-M141 WeakPolarHBondContact CD2-O 3.01Å; M141-V143 HydrophobicContact CB-CG1 4.05Å; M141-V143 PolarHBondContact O-N 3.4Å
142P97.7Very high98.3Very high85 Ų8556.8 Ų56.855%0.55229%0.289SS*.  trans-7761.4-178.933.5-37.7000112.5F95 A144F95-P142 HydrophobicContact CD1-CB 3.93Å; F95-P142 HydrophobicContact CD2-CB 4.21Å; F95-P142 HydrophobicContact CE1-CB 3.71Å; F95-P142 HydrophobicContact CE2-CB 4Å; F95-P142 HydrophobicContact CG-CB 4.18Å; F95-P142 HydrophobicContact CZ-CB 3.75Å; P142-A144 PolarHBondContact O-N 3.21Å
143V98.2Very high98.3Very high104 Ų10458.1 Ų58.163%0.6330%0.299SS*.  trans-74.2-5.1-178.1-56.40000113.6N93 V96 M141N93-V143 HydrophobicContact CB-CG2 4.42Å; V96-V143 HydrophobicContact CG2-CG2 3.73Å; M141-V143 HydrophobicContact CB-CG1 4.05Å; M141-V143 PolarHBondContact O-N 3.4Å
144A97.8Very high98.3Very high14 Ų1452.5 Ų52.512%0.11628%0.278CS..SBendtrans-139.6154.3173.800000109.7F95 V96 P142 P146F95-A144 HydrophobicContact CB-CB 4.3Å; F95-A144 WeakPolarHBondContact CB-O 3.31Å; V96-A144 HydrophobicContact CG2-CB 3.88Å; P142-A144 PolarHBondContact O-N 3.21Å; A144-P146 WeakPolarHBondContact O-CD 3.26Å
145Y97.7Very high98.3Very high190 Ų19052.2 Ų52.275%0.74528%0.276SS*.  trans-108.3100.5179.2-169.2-81.4000109.5
146P98.2Very high98.2Very high3 Ų353.5 Ų53.52%0.01928%0.284CS..  trans-72.8152.6167.532.4-34.6000110F95 L98 R99 Y102 I135 A144 S148 F149F95-P146 HydrophobicContact CD1-CG 4.36Å; L98-P146 HydrophobicContact CB-CB 4.28Å; L98-P146 HydrophobicContact CD2-CB 4.06Å; L98-P146 HydrophobicContact CD2-CG 4.08Å; L98-P146 HydrophobicContact CG-CB 3.99Å; L98-P146 HydrophobicContact CG-CG 4.46Å; R99-P146 HydrophobicContact CB-CB 4.16Å; Y102-P146 HydrophobicContact CD2-CB 4.38Å; I135-P146 HydrophobicContact CD1-CG 4.38Å; A144-P146 WeakPolarHBondContact O-CD 3.26Å; P146-S148 WeakPolarHBondContact CB-O 3.35Å; P146-S148 PolarHBondContact O-N 2.81Å; P146-F149 HydrophobicContact CG-CD1 3.88Å; P146-F149 HydrophobicContact CG-CE1 3.96Å
147P97.9Very high98.2Very high91 Ų9149.6 Ų49.659%0.59127%0.266SS*.SBendtrans-66.9-16.1-179.428.4-36.3000113.8Y102Y102-P147 HydrophobicContact CD1-CG 3.72Å; Y102-P147 HydrophobicContact CD2-CG 3.75Å; Y102-P147 HydrophobicContact CE1-CG 4.26Å; Y102-P147 HydrophobicContact CE2-CG 4.27Å; Y102-P147 HydrophobicContact CG-CG 3.45Å; Y102-P147 VanDerWaalsContact CG-CG 3.45Å
148S98.5Very high98.2Very high40 Ų4049.5 Ų49.528%0.2827%0.265SS..  trans-154.5158173.3174.50000109L98 Y102 P146 E150L98-S148 VanDerWaalsContact CD2-O 3.25Å; L98-S148 WeakPolarHBondContact CD2-O 3.33Å; Y102-S148 WeakPolarHBondContact OH-CB 3.23Å; P146-S148 WeakPolarHBondContact CB-O 3.35Å; P146-S148 PolarHBondContact O-N 2.81Å; S148-E150 WeakPolarHBondContact OG-CB 3.46Å; S148-E150 PolarHBondContact OG-N 2.88Å
149F98.7Very high98.2Very high78 Ų7848.8 Ų48.834%0.34226%0.261SS..SBendtrans-89.5-7.2170.1-63.1-34.3000113.3F95 S134 I135 H136 P146F95-F149 HydrophobicContact CD1-CE1 4Å; F95-F149 HydrophobicContact CE1-CD1 4.23Å; F95-F149 AromaticContact CE1-CE1 3.56Å; F95-F149 HydrophobicContact CE1-CE1 3.56Å; F95-F149 HydrophobicContact CE1-CZ 4.08Å; S134-F149 CarbonylContact C-O 3.56Å; S134-F149 WeakPolarHBondContact CA-O 3.48Å; S134-F149 WeakPolarHBondContact CB-O 3.31Å; I135-F149 HydrophobicContact CD1-CD1 4.04Å; I135-F149 HydrophobicContact CG1-CB 4.1Å; I135-F149 HydrophobicContact CG1-CD1 4Å; I135-F149 HydrophobicContact CG1-CG 4.35Å; I135-F149 PolarHBondContact N-O 3.21Å; H136-F149 AromaticContact CD2-CD2 3.88Å; H136-F149 AromaticContact NE2-CD2 3.43Å; H136-F149 WeakPolarHBondContact NE2-CD2 3.18Å; P146-F149 HydrophobicContact CG-CD1 3.88Å; P146-F149 HydrophobicContact CG-CE1 3.96Å
150E98.6Very high98.2Very high130 Ų13046.2 Ų46.261%0.60725%0.248SC*.BIsolated β-bridgetrans-60.8139.6170.5-65.2-175.9161.700110.3Y102 S148Y102-E150 PolarHBondContact OH-O 2.95Å; S148-E150 WeakPolarHBondContact OG-CB 3.46Å; S148-E150 PolarHBondContact OG-N 2.88Å
151A98.6Very high98.2Very high1 Ų144.2 Ų44.21%0.00824%0.237CC..  trans-123-148.2-174.100000111.4L98 R111 V130 R133 I135 A153L98-A151 HydrophobicContact CD1-CB 4.23Å; R111-A151 PolarHBondContact NH2-O 2.86Å; V130-A151 HydrophobicContact CB-CB 4.32Å; V130-A151 WeakPolarHBondContact O-CB 3.27Å; R133-A151 PolarHBondContact O-N 2.97Å; I135-A151 HydrophobicContact CG2-CB 4.13Å; A151-A153 VanDerWaalsContact C-N 3.28Å; A151-A153 PolarHBondContact O-N 3.38Å
152L98.7Very high98.2Very high0 Ų040 Ų400%022%0.215CC..  trans-71.8-23.3-175.2-64.7166.5000112.7L107 I110 R111 Y121 V130 L154L107-L152 HydrophobicContact CB-CD2 4.33Å; L107-L152 HydrophobicContact CD2-CD2 3.47Å; L107-L152 VanDerWaalsContact CD2-CD2 3.47Å; L107-L152 HydrophobicContact CD2-CG 3.8Å; L107-L152 HydrophobicContact CG-CD2 4.47Å; L107-L152 WeakPolarHBondContact O-CD2 3.44Å; I110-L152 HydrophobicContact CB-CD2 3.82Å; I110-L152 HydrophobicContact CG2-CD1 3.93Å; I110-L152 HydrophobicContact CG2-CD2 3.65Å; I110-L152 HydrophobicContact CG2-CG 4.44Å; R111-L152 WeakPolarHBondContact CD-O 3.44Å; R111-L152 WeakPolarHBondContact CG-O 3.32Å; R111-L152 PolarHBondContact NE-O 3.09Å; Y121-L152 HydrophobicContact CE2-CD1 3.76Å; V130-L152 HydrophobicContact CG2-CD1 4.27Å; V130-L152 WeakPolarHBondContact O-CB 3.31Å; V130-L152 VanDerWaalsContact O-CG 3.31Å; V130-L152 WeakPolarHBondContact O-CG 3.17Å; V130-L152 PolarHBondContact O-N 2.88Å; L152-L154 HydrophobicContact CB-CD1 4.19Å; L152-L154 HydrophobicContact CB-CD2 3.99Å; L152-L154 HydrophobicContact CB-CG 3.66Å; L152-L154 HydrophobicContact CD1-CD1 4.08Å; L152-L154 HydrophobicContact CD1-CG 4.48Å; L152-L154 PolarHBondContact O-N 3.07Å
153A97.8Very high98.2Very high27 Ų2736.1 Ų36.122%0.22319%0.19CC..  trans51.139-17800000113.1T132 A151 V155T132-A153 VanDerWaalsContact O-CA 3.26Å; T132-A153 WeakPolarHBondContact O-CA 3.42Å; T132-A153 PolarHBondContact O-N 2.98Å; A151-A153 VanDerWaalsContact C-N 3.28Å; A151-A153 PolarHBondContact O-N 3.38Å; A153-V155 VanDerWaalsContact C-N 3.26Å
154L98.6Very high98.1Very high0 Ų037.2 Ų37.20%019%0.191CC..SBendtrans-68.9-30.6177.4-54179.1000111.2R5 L7 R111 V114 L115 Y121 A131 L152R5-L154 VanDerWaalsContact CD-O 3.31Å; R5-L154 WeakPolarHBondContact CD-O 3.16Å; R5-L154 PolarHBondContact NE-O 2.98Å; L7-L154 HydrophobicContact CD1-CB 3.89Å; L7-L154 HydrophobicContact CD2-CD1 4.3Å; R111-L154 HydrophobicContact CG-CD2 4.38Å; V114-L154 HydrophobicContact CB-CD2 3.93Å; V114-L154 HydrophobicContact CG1-CD1 4.05Å; V114-L154 HydrophobicContact CG1-CD2 3.88Å; V114-L154 HydrophobicContact CG1-CG 4.44Å; L115-L154 HydrophobicContact CD2-CD2 4.26Å; L115-L154 HydrophobicContact CG-CD2 4.14Å; Y121-L154 HydrophobicContact CD1-CD1 4.08Å; Y121-L154 HydrophobicContact CD2-CD1 3.63Å; Y121-L154 HydrophobicContact CE1-CD1 4.22Å; Y121-L154 HydrophobicContact CE2-CD1 3.79Å; Y121-L154 HydrophobicContact CG-CD1 3.81Å; A131-L154 HydrophobicContact CB-CD1 4.08Å; A131-L154 WeakPolarHBondContact O-CA 3.19Å; A131-L154 VanDerWaalsContact O-CB 3.28Å; A131-L154 WeakPolarHBondContact O-CB 3.31Å; A131-L154 PolarHBondContact O-N 2.69Å; L152-L154 HydrophobicContact CB-CD1 4.19Å; L152-L154 HydrophobicContact CB-CD2 3.99Å; L152-L154 HydrophobicContact CB-CG 3.66Å; L152-L154 HydrophobicContact CD1-CD1 4.08Å; L152-L154 HydrophobicContact CD1-CG 4.48Å; L152-L154 PolarHBondContact O-N 3.07Å
155V98.4Very high98Very high1 Ų140.4 Ų40.41%0.00621%0.206CC..SBendtrans-119.5150.1168.5-64.90000110.2L7 L9 A131 T132 A153 F157 V203 L238L7-V155 HydrophobicContact CD1-CG1 3.76Å; L9-V155 HydrophobicContact CD1-CG1 4.2Å; L9-V155 HydrophobicContact CD1-CG2 4.32Å; A131-V155 PolarHBondContact O-N 3.24Å; T132-V155 HydrophobicContact CG2-CG2 4.05Å; A153-V155 VanDerWaalsContact C-N 3.26Å; V155-F157 VanDerWaalsContact C-N 3.28Å; V155-F157 HydrophobicContact CB-CD1 3.93Å; V155-F157 HydrophobicContact CB-CE1 3.63Å; V155-F157 HydrophobicContact CB-CZ 4.15Å; V155-F157 HydrophobicContact CG1-CE1 4.09Å; V155-F157 HydrophobicContact CG1-CZ 4.39Å; V155-F157 HydrophobicContact CG2-CD1 4.23Å; V155-F157 HydrophobicContact CG2-CE1 4.05Å; V155-F157 HydrophobicContact CG2-CE2 4.47Å; V155-F157 HydrophobicContact CG2-CZ 4.16Å; V155-F157 PolarHBondContact O-N 3.21Å; V155-V203 HydrophobicContact CG1-CG2 4.18Å; V155-L238 HydrophobicContact CG1-CD2 4.16Å
156P96.5Very high97.8Very high27 Ų2734.1 Ų34.118%0.17519%0.189CC..SBendtrans-86.98.6-173.437.1-37.3000114.4R133 L237R133-P156 WeakPolarHBondContact CG-O 3.15Å; P156-L237 WeakPolarHBondContact CG-O 3.31Å
157F98Very high97.5Very high0 Ų040.9 Ų40.90%022%0.22CC..SBendtrans-124172.3177.961.6-85.6000110.6T132 V155 I159 P191 L193 L237 L238T132-F157 VanDerWaalsContact CB-O 3.23Å; T132-F157 WeakPolarHBondContact CB-O 3.42Å; V155-F157 VanDerWaalsContact C-N 3.28Å; V155-F157 HydrophobicContact CB-CD1 3.93Å; V155-F157 HydrophobicContact CB-CE1 3.63Å; V155-F157 HydrophobicContact CB-CZ 4.15Å; V155-F157 HydrophobicContact CG1-CE1 4.09Å; V155-F157 HydrophobicContact CG1-CZ 4.39Å; V155-F157 HydrophobicContact CG2-CD1 4.23Å; V155-F157 HydrophobicContact CG2-CE1 4.05Å; V155-F157 HydrophobicContact CG2-CE2 4.47Å; V155-F157 HydrophobicContact CG2-CZ 4.16Å; V155-F157 PolarHBondContact O-N 3.21Å; F157-I159 HydrophobicContact CD2-CG1 4.05Å; F157-I159 HydrophobicContact CE2-CD1 3.86Å; F157-I159 HydrophobicContact CE2-CG1 3.64Å; F157-I159 HydrophobicContact CZ-CD1 4.46Å; F157-P191 HydrophobicContact CB-CG 3.78Å; F157-L193 HydrophobicContact CD2-CB 4.37Å; F157-L193 HydrophobicContact CE2-CB 4.17Å; F157-L193 HydrophobicContact CE2-CD2 4.35Å; F157-L237 HydrophobicContact CD1-CB 3.64Å; F157-L237 WeakPolarHBondContact CD1-O 3.32Å; F157-L237 HydrophobicContact CD2-CD1 4.33Å; F157-L237 HydrophobicContact CE1-CB 3.75Å; F157-L237 HydrophobicContact CE1-CD1 4.42Å; F157-L237 HydrophobicContact CE2-CD1 4.24Å; F157-L237 HydrophobicContact CG-CB 4.2Å; F157-L237 HydrophobicContact CG-CD1 4.48Å; F157-L237 HydrophobicContact CZ-CB 4.41Å; F157-L237 HydrophobicContact CZ-CD1 4.29Å; F157-L238 HydrophobicContact CE1-CD2 4.14Å
158N98.7Very high97.2Very high0 Ų041.5 Ų41.50%023%0.233CC..EExtended strand (participates in β ladder)trans-102.1156.8178.4-95.481.2000111.7T132 S134 T137 F184 P191 V192 L193T132-N158 PolarHBondContact OG1-ND2 3.2Å; S134-N158 PolarHBondContact O-ND2 3.28Å; S134-N158 PolarHBondContact OG-ND2 3.38Å; S134-N158 PolarHBondContact OG-OD1 2.79Å; T137-N158 HydrophobicContact CG2-CB 4.07Å; T137-N158 WeakPolarHBondContact OG1-CB 3.37Å; T137-N158 PolarHBondContact OG1-ND2 2.84Å; N158-F184 HydrophobicContact CB-CE1 4.09Å; N158-F184 HydrophobicContact CB-CZ 4.09Å; N158-P191 PolarHBondContact N-O 2.78Å; N158-V192 HydrophobicContact CB-CG1 4.4Å; N158-V192 HydrophobicContact CB-CG2 4.09Å; N158-V192 CarbonylContact O-C 3.55Å; N158-V192 VanDerWaalsContact O-CA 3.29Å; N158-V192 WeakPolarHBondContact O-CA 3.24Å; N158-L193 PolarHBondContact O-N 3.49Å
159I98.9Very high96.9Very high0 Ų043.3 Ų43.30%026%0.258CS..EExtended strand (participates in β ladder)trans-131.5133.6-179.9-64.7174.4000107.9L9 T128 N129 T132 T137 F157 P161 L193 L195L9-I159 HydrophobicContact CB-CD1 4.33Å; L9-I159 HydrophobicContact CD1-CD1 3.67Å; T128-I159 HydrophobicContact CG2-CB 4.03Å; T128-I159 HydrophobicContact CG2-CD1 3.89Å; T128-I159 HydrophobicContact CG2-CG2 3.59Å; N129-I159 PolarHBondContact ND2-O 2.9Å; T132-I159 HydrophobicContact CG2-CB 3.92Å; T132-I159 HydrophobicContact CG2-CD1 4.08Å; T132-I159 HydrophobicContact CG2-CG1 3.85Å; T137-I159 PolarHBondContact OG1-O 2.66Å; F157-I159 HydrophobicContact CD2-CG1 4.05Å; F157-I159 HydrophobicContact CE2-CD1 3.86Å; F157-I159 HydrophobicContact CE2-CG1 3.64Å; F157-I159 HydrophobicContact CZ-CD1 4.46Å; I159-P161 VanDerWaalsContact O-CD 3.31Å; I159-P161 WeakPolarHBondContact O-CD 3.49Å; I159-L193 CarbonylContact C-O 3.39Å; I159-L193 VanDerWaalsContact CA-O 3.3Å; I159-L193 WeakPolarHBondContact CA-O 3.29Å; I159-L193 HydrophobicContact CG1-CB 4.37Å; I159-L193 WeakPolarHBondContact CG2-O 3.3Å; I159-L195 HydrophobicContact CG2-CD1 3.64Å; I159-L195 HydrophobicContact CG2-CG 3.83Å
160N98.8Very high96.7Very high0 Ų042.3 Ų42.30%026%0.261CS..EExtended strand (participates in β ladder)trans-102.196.7166.1-178.6-115000108.8T137 N139 L181 V192 L193 L195T137-N160 PolarHBondContact O-ND2 3.46Å; N139-N160 PolarHBondContact OD1-ND2 3.33Å; N160-L181 HydrophobicContact CB-CD1 3.78Å; N160-L181 HydrophobicContact CB-CD2 3.93Å; N160-V192 HydrophobicContact CB-CG1 4.19Å; N160-L193 PolarHBondContact N-O 3.29Å; N160-L195 PolarHBondContact O-N 3.02Å
161P98.6Very high96.5Very high1 Ų147.2 Ų47.21%0.00627%0.274CS..EExtended strand (participates in β ladder)trans-70155.5172.829.3-31.9000110.3S11 N129 N139 I159 Y163S11-P161 VanDerWaalsContact O-CB 3.23Å; S11-P161 WeakPolarHBondContact O-CB 3.46Å; N129-P161 WeakPolarHBondContact ND2-CD 3.45Å; N129-P161 VanDerWaalsContact OD1-CG 3.24Å; N129-P161 WeakPolarHBondContact OD1-CG 3.49Å; N139-P161 PolarHBondContact ND2-O 2.99Å; I159-P161 VanDerWaalsContact O-CD 3.31Å; I159-P161 WeakPolarHBondContact O-CD 3.49Å; P161-Y163 PolarHBondContact O-N 3.2Å
162H97.8Very high96.3Very high48 Ų4854 Ų5422%0.22231%0.305CS..THydrogen-bonded Turntrans56.637.1-173.7-55.5-97.6000112.4S11 S12 S125 N139 L164 L195 E197S11-H162 PolarHBondContact O-CD2 3.27Å; S11-H162 PolarHBondContact O-NE2 2.84Å; S12-H162 WeakPolarHBondContact CB-CE1 3.48Å; S12-H162 PolarHBondContact OG-CE1 3.38Å; S12-H162 PolarHBondContact OG-NE2 3.2Å; S125-H162 PolarHBondContact OG-CD2 2.87Å; S125-H162 PolarHBondContact OG-NE2 2.59Å; S125-H162 VanDerWaalsContact OG-NE2 3.12Å; N139-H162 PolarHBondContact ND2-O 3.27Å; H162-L164 PolarHBondContact O-N 3.49Å; H162-L195 PolarHBondContact N-O 2.87Å; H162-L195 VanDerWaalsContact N-O 3.09Å; H162-E197 IonicContact CE1-OE1 3.73Å; H162-E197 PolarHBondContact CE1-OE1 3.17Å; H162-E197 IonicContact CG-OE1 3.65Å; H162-E197 IonicContact ND1-OE1 3.31Å; H162-E197 PolarHBondContact ND1-OE1 3.25Å
163Y98.5Very high96Very high3 Ų363.4 Ų63.41%0.01235%0.346CS..  trans-59.4131.7173.9172.7-99000109.4P161 R177 D178 L181 L195 R196 K217 F219P161-Y163 PolarHBondContact O-N 3.2Å; Y163-R177 HydrophobicContact CD2-CG 3.72Å; Y163-R177 HydrophobicContact CE2-CB 4.3Å; Y163-R177 HydrophobicContact CE2-CG 3.91Å; Y163-D178 VanDerWaalsContact CE2-OD1 3.25Å; Y163-D178 WeakPolarHBondContact CE2-OD1 3.43Å; Y163-D178 VanDerWaalsContact CZ-OD1 3.28Å; Y163-D178 PolarHBondContact OH-OD1 3.06Å; Y163-L181 HydrophobicContact CD2-CD1 4Å; Y163-L181 HydrophobicContact CE2-CD1 4.25Å; Y163-L195 PolarHBondContact N-O 2.73Å; Y163-R196 HydrophobicContact CD1-CG 3.93Å; Y163-K217 HydrophobicContact CD1-CB 4.49Å; Y163-K217 HydrophobicContact CE1-CB 4.01Å; Y163-K217 HydrophobicContact CE1-CD 4.11Å; Y163-K217 HydrophobicContact CE2-CD 4.47Å; Y163-K217 WeakPolarHBondContact OH-CD 3.5Å; Y163-F219 HydrophobicContact CD2-CE2 4.44Å; Y163-F219 AromaticContact CE2-CE2 3.98Å; Y163-F219 HydrophobicContact CE2-CE2 3.98Å; Y163-F219 AromaticContact CE2-CZ 3.88Å; Y163-F219 HydrophobicContact CE2-CZ 3.88Å
164L96Very high95.8Very high127 Ų12763.6 Ų63.667%0.66535%0.35SS*.  trans-122.2128.2178-72.3174.7000108.6H162H162-L164 PolarHBondContact O-N 3.49Å
165D94.9Very high95.6Very high81 Ų8168.4 Ų68.443%0.43337%0.373SS..PPolyproline II helixtrans-61.5148.3174.3-65.4-82.9000111.5E167 R196D165-E167 PolarHBondContact O-N 3.23Å; D165-R196 IonicContact OD1-CZ 3.94Å; D165-R196 IonicContact OD1-NE 2.89Å; D165-R196 IonicContact OD1-NH2 2.84Å; D165-R196 PolarHBondContact OD1-NH2 2.97Å; D165-R196 IonicContact OD2-CZ 2.74Å; D165-R196 IonicContact OD2-NE 2.66Å; D165-R196 PolarHBondContact OD2-NE 2.98Å; D165-R196 IonicContact OD2-NH2 2.74Å; D165-R196 PolarHBondContact OD2-NH2 3.07Å
166P92.6Very high95.5Very high58 Ų5870.8 Ų70.838%0.37739%0.387SS..PPolyproline II helixtrans-55131.2168.8-23.533.3000111.4A168 T176 D178P166-A168 PolarHBondContact O-N 2.97Å; P166-T176 HydrophobicContact CB-CG2 4.11Å; P166-T176 HydrophobicContact CG-CG2 4.42Å; P166-D178 HydrophobicContact CG-CB 4.36Å
167E92.3Very high95.6Very high146 Ų14673.4 Ų73.468%0.68239%0.394SS*.PPolyproline II helixtrans-70.1122.2177.6179.4-173.1-146.800110.6D165 G169 S170D165-E167 PolarHBondContact O-N 3.23Å; E167-G169 PolarHBondContact O-N 3.39Å; E167-S170 WeakPolarHBondContact O-CB 3.25Å; E167-S170 PolarHBondContact O-N 2.82Å; E167-S170 PolarHBondContact OE2-OG 3.32Å; E167-S170 VanDerWaalsContact OE2-OG 3.1Å
168A91.7Very high95.6Very high103 Ų10374.2 Ų74.285%0.85140%0.398SS*.THydrogen-bonded Turntrans-61.8124.3179.200000111.4P166 S170P166-A168 PolarHBondContact O-N 2.97Å; A168-S170 VanDerWaalsContact C-N 3.3Å; A168-S170 PolarHBondContact O-N 3.46Å
169G93.5Very high95.5Very high79 Ų7978.8 Ų78.881%0.81442%0.42SS*.THydrogen-bonded Turntrans77.510.1179.200000115E167E167-G169 PolarHBondContact O-N 3.39Å
170S92.9Very high95.5Very high57 Ų5783.5 Ų83.540%0.39944%0.437SS..  trans-58.5140.7177.3-160.20000111.9E167 A168 H172E167-S170 WeakPolarHBondContact O-CB 3.25Å; E167-S170 PolarHBondContact O-N 2.82Å; E167-S170 PolarHBondContact OE2-OG 3.32Å; E167-S170 VanDerWaalsContact OE2-OG 3.1Å; A168-S170 VanDerWaalsContact C-N 3.3Å; A168-S170 PolarHBondContact O-N 3.46Å; S170-H172 PolarHBondContact OG-N 2.83Å
171R94.8Very high95.4Very high232 Ų23283.7 Ų83.788%0.87544%0.438SS*.  trans-98.82172.9-62.2-175.2-177.5-176.71.3112.5
172H93.8Very high95.4Very high143 Ų14387.6 Ų87.666%0.66246%0.457SS*.  trans-59.8143.3176.5-170.768.8000110.4S170 G174S170-H172 PolarHBondContact OG-N 2.83Å; H172-G174 PolarHBondContact CD2-N 2.58Å; H172-G174 VanDerWaalsContact CD2-N 3.28Å; H172-G174 PolarHBondContact CD2-O 2.84Å; H172-G174 WeakPolarHBondContact NE2-CA 3.38Å; H172-G174 PolarHBondContact NE2-N 3.47Å
173K92.8Very high95.5Very high199 Ų19989.6 Ų89.687%0.86547%0.466SS*.  trans-112.4-7.4-175-65.1-59.4-174.5-1760114.1
174G94.3Very high95.5Very high30 Ų3090.2 Ų90.231%0.30947%0.469SS..SBendtrans-72161.2164.700000110.4H172H172-G174 PolarHBondContact CD2-N 2.58Å; H172-G174 VanDerWaalsContact CD2-N 3.28Å; H172-G174 PolarHBondContact CD2-O 2.84Å; H172-G174 WeakPolarHBondContact NE2-CA 3.38Å; H172-G174 PolarHBondContact NE2-N 3.47Å
175E94.7Very high95.6Very high102 Ų10284.4 Ų84.448%0.47744%0.439SS..PPolyproline II helixtrans-65.2135.8-177.9-5783.7163.300110.2E179 R180E175-E179 VanDerWaalsContact CA-OE2 3.31Å; E175-E179 WeakPolarHBondContact CA-OE2 3.42Å; E175-E179 HydrophobicContact CB-CB 4.06Å; E175-R180 HydrophobicContact CB-CG 3.98Å; E175-R180 VanDerWaalsContact CD-CZ 3.41Å; E175-R180 IonicContact OE1-CZ 3.53Å; E175-R180 IonicContact OE1-NH1 2.79Å; E175-R180 IonicContact OE1-NH2 3.33Å; E175-R180 PolarHBondContact OE1-NH2 2.79Å; E175-R180 IonicContact OE2-CZ 3.7Å; E175-R180 VanDerWaalsContact OE2-CZ 3.31Å; E175-R180 IonicContact OE2-NE 3.4Å; E175-R180 IonicContact OE2-NH2 3.58Å; E175-R180 PolarHBondContact OE2-NH2 3.4Å
176T96.7Very high95.8Very high50 Ų5084.6 Ų84.631%0.30745%0.451SS..PPolyproline II helixtrans-63.5165.8167.7620000110.7P166 D178 E179 R180P166-T176 HydrophobicContact CB-CG2 4.11Å; P166-T176 HydrophobicContact CG-CG2 4.42Å; T176-D178 PolarHBondContact O-N 2.96Å; T176-E179 WeakPolarHBondContact CB-OE2 3.36Å; T176-E179 PolarHBondContact N-OE2 3.18Å; T176-E179 PolarHBondContact O-N 2.8Å; T176-E179 WeakPolarHBondContact OG1-CG 3.07Å; T176-E179 PolarHBondContact OG1-N 3.33Å; T176-E179 PolarHBondContact OG1-OE2 3.34Å; T176-R180 WeakPolarHBondContact O-CG 3.5Å; T176-R180 PolarHBondContact O-N 2.89Å
177R97.3Very high96Very high82 Ų8290.5 Ų90.531%0.30947%0.467SS..Hα-helixtrans-61.7-36.1173.8-173.150.854.9-179.72.9111.4N139 Y163 R180 L181N139-R177 PolarHBondContact OD1-NE 3.23Å; N139-R177 PolarHBondContact OD1-NH1 2.86Å; N139-R177 PolarHBondContact OD1-NH2 2.9Å; Y163-R177 HydrophobicContact CD2-CG 3.72Å; Y163-R177 HydrophobicContact CE2-CB 4.3Å; Y163-R177 HydrophobicContact CE2-CG 3.91Å; R177-R180 PolarHBondContact O-N 2.75Å; R177-L181 HydrophobicContact CG-CD1 4.09Å; R177-L181 HydrophobicContact CG-CG 4.38Å; R177-L181 WeakPolarHBondContact O-CG 3.43Å; R177-L181 PolarHBondContact O-N 2.69Å
178D97.6Very high96.2Very high17 Ų1787.6 Ų87.69%0.09145%0.453CS..Hα-helixtrans-60-53177.7-72.711.6000111.2Y163 P166 T176 R180 L181 E182 K217 F219Y163-D178 VanDerWaalsContact CE2-OD1 3.25Å; Y163-D178 WeakPolarHBondContact CE2-OD1 3.43Å; Y163-D178 VanDerWaalsContact CZ-OD1 3.28Å; Y163-D178 PolarHBondContact OH-OD1 3.06Å; P166-D178 HydrophobicContact CG-CB 4.36Å; T176-D178 PolarHBondContact O-N 2.96Å; D178-R180 VanDerWaalsContact C-N 3.26Å; D178-R180 PolarHBondContact O-N 2.8Å; D178-L181 PolarHBondContact O-N 2.84Å; D178-E182 WeakPolarHBondContact O-CB 3.11Å; D178-E182 VanDerWaalsContact O-CG 3.31Å; D178-E182 WeakPolarHBondContact O-CG 3.38Å; D178-E182 PolarHBondContact O-N 2.82Å; D178-K217 IonicContact OD1-NZ 3.55Å; D178-K217 IonicContact OD2-NZ 3.23Å; D178-K217 PolarHBondContact OD2-NZ 2.79Å; D178-F219 HydrophobicContact CB-CE1 4.14Å; D178-F219 HydrophobicContact CB-CZ 4.34Å
179E97.2Very high96.4Very high97 Ų9784.7 Ų84.745%0.45343%0.433SS..Hα-helixtrans-57.6-39179.8-73163.8135.600111.9E175 T176 E183E175-E179 VanDerWaalsContact CA-OE2 3.31Å; E175-E179 WeakPolarHBondContact CA-OE2 3.42Å; E175-E179 HydrophobicContact CB-CB 4.06Å; T176-E179 WeakPolarHBondContact CB-OE2 3.36Å; T176-E179 PolarHBondContact N-OE2 3.18Å; T176-E179 PolarHBondContact O-N 2.8Å; T176-E179 WeakPolarHBondContact OG1-CG 3.07Å; T176-E179 PolarHBondContact OG1-N 3.33Å; T176-E179 PolarHBondContact OG1-OE2 3.34Å; E179-E183 VanDerWaalsContact O-CB 3.31Å; E179-E183 WeakPolarHBondContact O-CB 3.01Å; E179-E183 PolarHBondContact O-N 3.07Å
180R98.2Very high96.5Very high99 Ų9983.4 Ų83.437%0.37441%0.408SS..Hα-helixtrans-67.2-36.1176.1-66.5-62.5-170.7178-2.4113.3E175 T176 R177 D178 E183 F184E175-R180 HydrophobicContact CB-CG 3.98Å; E175-R180 VanDerWaalsContact CD-CZ 3.41Å; E175-R180 IonicContact OE1-CZ 3.53Å; E175-R180 IonicContact OE1-NH1 2.79Å; E175-R180 IonicContact OE1-NH2 3.33Å; E175-R180 PolarHBondContact OE1-NH2 2.79Å; E175-R180 IonicContact OE2-CZ 3.7Å; E175-R180 VanDerWaalsContact OE2-CZ 3.31Å; E175-R180 IonicContact OE2-NE 3.4Å; E175-R180 IonicContact OE2-NH2 3.58Å; E175-R180 PolarHBondContact OE2-NH2 3.4Å; T176-R180 WeakPolarHBondContact O-CG 3.5Å; T176-R180 PolarHBondContact O-N 2.89Å; R177-R180 PolarHBondContact O-N 2.75Å; D178-R180 VanDerWaalsContact C-N 3.26Å; D178-R180 PolarHBondContact O-N 2.8Å; R180-E183 IonicContact NH1-OE2 2.98Å; R180-E183 PolarHBondContact NH1-OE2 3.45Å; R180-F184 PolarHBondContact O-N 2.91Å
181L98.6Very high96.8Very high4 Ų481.9 Ų81.92%0.02140%0.397CS..Hα-helixtrans-79-35.3178.6-65.5-178.5000111.7T137 N160 Y163 R177 D178 E183 F184 V185 V192 F219T137-L181 HydrophobicContact CG2-CD2 3.95Å; N160-L181 HydrophobicContact CB-CD1 3.78Å; N160-L181 HydrophobicContact CB-CD2 3.93Å; Y163-L181 HydrophobicContact CD2-CD1 4Å; Y163-L181 HydrophobicContact CE2-CD1 4.25Å; R177-L181 HydrophobicContact CG-CD1 4.09Å; R177-L181 HydrophobicContact CG-CG 4.38Å; R177-L181 WeakPolarHBondContact O-CG 3.43Å; R177-L181 PolarHBondContact O-N 2.69Å; D178-L181 PolarHBondContact O-N 2.84Å; L181-E183 VanDerWaalsContact C-N 3.35Å; L181-F184 WeakPolarHBondContact O-CB 3.11Å; L181-F184 PolarHBondContact O-N 3.5Å; L181-V185 WeakPolarHBondContact O-CG2 3.49Å; L181-V185 PolarHBondContact O-N 3.21Å; L181-V192 HydrophobicContact CD1-CG1 4.47Å; L181-V192 HydrophobicContact CD2-CG1 4.14Å; L181-F219 HydrophobicContact CB-CD1 3.98Å; L181-F219 HydrophobicContact CB-CD2 4.22Å; L181-F219 HydrophobicContact CB-CE1 3.92Å; L181-F219 HydrophobicContact CB-CE2 4.18Å; L181-F219 HydrophobicContact CB-CG 4.14Å; L181-F219 HydrophobicContact CB-CZ 4.03Å; L181-F219 HydrophobicContact CD1-CD2 3.95Å; L181-F219 HydrophobicContact CD1-CE2 3.46Å; L181-F219 VanDerWaalsContact CD1-CE2 3.46Å; L181-F219 HydrophobicContact CD1-CZ 3.79Å; L181-F219 HydrophobicContact CG-CE2 4.47Å
182E98.4Very high97Very high83 Ų8370.9 Ų70.939%0.38836%0.355SS..Hα-helixtrans-63-40.9170.7-71.5169.3-174.700111.3D178 F184 V185 A186 F219D178-E182 WeakPolarHBondContact O-CB 3.11Å; D178-E182 VanDerWaalsContact O-CG 3.31Å; D178-E182 WeakPolarHBondContact O-CG 3.38Å; D178-E182 PolarHBondContact O-N 2.82Å; E182-F184 PolarHBondContact O-N 2.89Å; E182-V185 PolarHBondContact O-N 2.89Å; E182-A186 WeakPolarHBondContact O-CB 3.33Å; E182-A186 PolarHBondContact O-N 3Å; E182-F219 HydrophobicContact CG-CD1 3.96Å; E182-F219 HydrophobicContact CG-CE1 4.11Å
183E98.5Very high97.2Very high90 Ų9064 Ų6442%0.42132%0.323SS..Hα-helixtrans-57.7-48.1172-179.1175.5-130.200111E179 R180 L181 V185 A186 Y187E179-E183 VanDerWaalsContact O-CB 3.31Å; E179-E183 WeakPolarHBondContact O-CB 3.01Å; E179-E183 PolarHBondContact O-N 3.07Å; R180-E183 IonicContact NH1-OE2 2.98Å; R180-E183 PolarHBondContact NH1-OE2 3.45Å; L181-E183 VanDerWaalsContact C-N 3.35Å; E183-V185 VanDerWaalsContact C-N 3.35Å; E183-V185 PolarHBondContact O-N 3.41Å; E183-A186 PolarHBondContact O-N 3.39Å; E183-Y187 HydrophobicContact CG-CD2 3.76Å; E183-Y187 HydrophobicContact CG-CE2 3.69Å; E183-Y187 VanDerWaalsContact O-CD2 3.23Å; E183-Y187 WeakPolarHBondContact O-CD2 3.31Å; E183-Y187 PolarHBondContact O-N 3.38Å
184F98.5Very high97.5Very high15 Ų1554.6 Ų54.67%0.06628%0.282CS..Hα-helixtrans-57.5-47.1174.2169.7-88.8000111.9H136 T137 N158 R180 L181 E182 A186 Y187 H188 L190 V192H136-F184 HydrophobicContact CB-CD2 3.56Å; H136-F184 HydrophobicContact CB-CE2 3.45Å; H136-F184 VanDerWaalsContact CB-CE2 3.45Å; H136-F184 AromaticContact CG-CE2 3.96Å; T137-F184 HydrophobicContact CG2-CB 4.37Å; T137-F184 HydrophobicContact CG2-CD1 3.78Å; T137-F184 HydrophobicContact CG2-CD2 3.95Å; T137-F184 HydrophobicContact CG2-CE1 4.01Å; T137-F184 HydrophobicContact CG2-CE2 4.2Å; T137-F184 HydrophobicContact CG2-CG 3.73Å; T137-F184 HydrophobicContact CG2-CZ 4.21Å; N158-F184 HydrophobicContact CB-CE1 4.09Å; N158-F184 HydrophobicContact CB-CZ 4.09Å; R180-F184 PolarHBondContact O-N 2.91Å; L181-F184 WeakPolarHBondContact O-CB 3.11Å; L181-F184 PolarHBondContact O-N 3.5Å; E182-F184 PolarHBondContact O-N 2.89Å; F184-A186 VanDerWaalsContact C-N 3.31Å; F184-A186 PolarHBondContact O-N 2.81Å; F184-Y187 PolarHBondContact O-N 2.85Å; F184-H188 HydrophobicContact CD2-CB 4.4Å; F184-H188 AromaticContact CD2-CD2 3.22Å; F184-H188 WeakPolarHBondContact CD2-CD2 3.34Å; F184-H188 AromaticContact CD2-CG 3.95Å; F184-H188 AromaticContact CD2-NE2 3.84Å; F184-H188 HydrophobicContact CE1-CB 4.29Å; F184-H188 HydrophobicContact CE2-CB 3.95Å; F184-H188 AromaticContact CE2-CD2 3.32Å; F184-H188 WeakPolarHBondContact CE2-CD2 3.15Å; F184-H188 AromaticContact CE2-CG 3.6Å; F184-H188 AromaticContact CE2-NE2 3.9Å; F184-H188 AromaticContact CG-CD2 3.98Å; F184-H188 HydrophobicContact CZ-CB 3.91Å; F184-H188 WeakPolarHBondContact O-CB 3.42Å; F184-H188 PolarHBondContact O-CD2 3.35Å; F184-H188 PolarHBondContact O-N 3.4Å; F184-L190 HydrophobicContact CE1-CB 4.03Å; F184-L190 HydrophobicContact CZ-CB 4.21Å; F184-L190 HydrophobicContact CZ-CD1 4.46Å; F184-V192 HydrophobicContact CD1-CG2 3.22Å; F184-V192 HydrophobicContact CE1-CG2 3.36Å; F184-V192 HydrophobicContact CG-CG2 4.33Å
185V98.5Very high97.7Very high6 Ų653.1 Ų53.14%0.03627%0.267CS..Hα-helixtrans-59.6-43.2178.4168.30000110.8L181 E182 E183 Y187 G189 V192 F219 K220L181-V185 WeakPolarHBondContact O-CG2 3.49Å; L181-V185 PolarHBondContact O-N 3.21Å; E182-V185 PolarHBondContact O-N 2.89Å; E183-V185 VanDerWaalsContact C-N 3.35Å; E183-V185 PolarHBondContact O-N 3.41Å; V185-Y187 PolarHBondContact O-N 2.88Å; V185-G189 VanDerWaalsContact O-CA 3.29Å; V185-G189 WeakPolarHBondContact O-CA 3.25Å; V185-G189 PolarHBondContact O-N 3.36Å; V185-V192 HydrophobicContact CG2-CG2 4.15Å; V185-F219 HydrophobicContact CG2-CB 3.9Å; V185-K220 WeakPolarHBondContact CG1-O 3.46Å
186A98.2Very high97.9Very high84 Ų8449.7 Ų49.769%0.69425%0.25SC*.Hα-helixtrans-63.8-38.6179.900000112.8E182 E183 F184E182-A186 WeakPolarHBondContact O-CB 3.33Å; E182-A186 PolarHBondContact O-N 3Å; E183-A186 PolarHBondContact O-N 3.39Å; F184-A186 VanDerWaalsContact C-N 3.31Å; F184-A186 PolarHBondContact O-N 2.81Å
187Y98Very high97.9Very high183 Ų18350.5 Ų50.572%0.71825%0.25SS*.Hα-helixtrans-82.4-30.8-180-78.3-67.3000114.2E183 F184 V185E183-Y187 HydrophobicContact CG-CD2 3.76Å; E183-Y187 HydrophobicContact CG-CE2 3.69Å; E183-Y187 VanDerWaalsContact O-CD2 3.23Å; E183-Y187 WeakPolarHBondContact O-CD2 3.31Å; E183-Y187 PolarHBondContact O-N 3.38Å; F184-Y187 PolarHBondContact O-N 2.85Å; V185-Y187 PolarHBondContact O-N 2.88Å
188H96.8Very high97.9Very high84 Ų8447 Ų4739%0.38924%0.239SC..Hα-helixtrans-110.4-18.6-172.1-66.3-81.4000114.4H136 F184 L190H136-H188 AromaticContact CD2-NE2 3.79Å; H136-H188 AromaticContact CE1-CE1 3.86Å; H136-H188 AromaticContact NE2-CE1 3.72Å; H136-H188 AromaticContact NE2-NE2 3.94Å; F184-H188 HydrophobicContact CD2-CB 4.4Å; F184-H188 AromaticContact CD2-CD2 3.22Å; F184-H188 WeakPolarHBondContact CD2-CD2 3.34Å; F184-H188 AromaticContact CD2-CG 3.95Å; F184-H188 AromaticContact CD2-NE2 3.84Å; F184-H188 HydrophobicContact CE1-CB 4.29Å; F184-H188 HydrophobicContact CE2-CB 3.95Å; F184-H188 AromaticContact CE2-CD2 3.32Å; F184-H188 WeakPolarHBondContact CE2-CD2 3.15Å; F184-H188 AromaticContact CE2-CG 3.6Å; F184-H188 AromaticContact CE2-NE2 3.9Å; F184-H188 AromaticContact CG-CD2 3.98Å; F184-H188 HydrophobicContact CZ-CB 3.91Å; F184-H188 WeakPolarHBondContact O-CB 3.42Å; F184-H188 PolarHBondContact O-CD2 3.35Å; F184-H188 PolarHBondContact O-N 3.4Å; H188-L190 HydrophobicContact CB-CD1 4.49Å; H188-L190 HydrophobicContact CB-CG 4.47Å; H188-L190 PolarHBondContact O-N 2.79Å
189G95.7Very high98Very high42 Ų4246.2 Ų46.243%0.43324%0.236SC..  trans60.726.7-177.200000113.5V185 A221V185-G189 VanDerWaalsContact O-CA 3.29Å; V185-G189 WeakPolarHBondContact O-CA 3.25Å; V185-G189 PolarHBondContact O-N 3.36Å; G189-A221 WeakPolarHBondContact O-CB 3.22Å
190L96.1Very high98Very high52 Ų5241.6 Ų41.627%0.27221%0.214SC..  trans-114.7139.5-177.3-70.3176000110.6F184 H188F184-L190 HydrophobicContact CE1-CB 4.03Å; F184-L190 HydrophobicContact CZ-CB 4.21Å; F184-L190 HydrophobicContact CZ-CD1 4.46Å; H188-L190 HydrophobicContact CB-CD1 4.49Å; H188-L190 HydrophobicContact CB-CG 4.47Å; H188-L190 PolarHBondContact O-N 2.79Å
191P98.1Very high98.1Very high26 Ų2636.9 Ų36.917%0.16920%0.196CC..  trans-69.7147.4177.927.3-30.1000111.6F157 N158 L218 F219 L237F157-P191 HydrophobicContact CB-CG 3.78Å; N158-P191 PolarHBondContact N-O 2.78Å; P191-L218 HydrophobicContact CB-CD1 4.13Å; P191-F219 CarbonylContact C-O 3.54Å; P191-F219 WeakPolarHBondContact CA-O 3.3Å; P191-L237 HydrophobicContact CB-CD2 4.17Å; P191-L237 HydrophobicContact CG-CD2 4.19Å
192V98.8Very high98.1Very high0 Ų037.2 Ų37.20%020%0.197CC..EExtended strand (participates in β ladder)trans-124.9128.9175.4-169.30000110.4T137 N158 N160 L181 F184 V185 F219T137-V192 HydrophobicContact CG2-CB 4.46Å; T137-V192 HydrophobicContact CG2-CG1 3.79Å; T137-V192 HydrophobicContact CG2-CG2 3.76Å; N158-V192 HydrophobicContact CB-CG1 4.4Å; N158-V192 HydrophobicContact CB-CG2 4.09Å; N158-V192 CarbonylContact O-C 3.55Å; N158-V192 VanDerWaalsContact O-CA 3.29Å; N158-V192 WeakPolarHBondContact O-CA 3.24Å; N160-V192 HydrophobicContact CB-CG1 4.19Å; L181-V192 HydrophobicContact CD1-CG1 4.47Å; L181-V192 HydrophobicContact CD2-CG1 4.14Å; F184-V192 HydrophobicContact CD1-CG2 3.22Å; F184-V192 HydrophobicContact CE1-CG2 3.36Å; F184-V192 HydrophobicContact CG-CG2 4.33Å; V185-V192 HydrophobicContact CG2-CG2 4.15Å; V192-F219 HydrophobicContact CB-CB 4.24Å; V192-F219 PolarHBondContact N-O 3.25Å; V192-F219 PolarHBondContact O-N 2.97Å
193L98.8Very high98.1Very high0 Ų033.2 Ų33.20%018%0.179CC..EExtended strand (participates in β ladder)trans-98.4113.2171.4-16769.6000110.2F157 N158 I159 N160 L195 V201 A216 L218 L228 L234F157-L193 HydrophobicContact CD2-CB 4.37Å; F157-L193 HydrophobicContact CE2-CB 4.17Å; F157-L193 HydrophobicContact CE2-CD2 4.35Å; N158-L193 PolarHBondContact O-N 3.49Å; I159-L193 CarbonylContact C-O 3.39Å; I159-L193 VanDerWaalsContact CA-O 3.3Å; I159-L193 WeakPolarHBondContact CA-O 3.29Å; I159-L193 HydrophobicContact CG1-CB 4.37Å; I159-L193 WeakPolarHBondContact CG2-O 3.3Å; N160-L193 PolarHBondContact N-O 3.29Å; L193-L195 HydrophobicContact CD2-CD2 3.74Å; L193-L195 HydrophobicContact CD2-CG 4.48Å; L193-L195 HydrophobicContact CG-CD2 3.98Å; L193-L195 PolarHBondContact O-N 3.02Å; L193-V201 HydrophobicContact CD2-CG2 3.57Å; L193-A216 HydrophobicContact CD1-CB 3.87Å; L193-A216 HydrophobicContact CG-CB 4.16Å; L193-L218 HydrophobicContact CD1-CB 4.18Å; L193-L218 HydrophobicContact CD1-CD1 4.44Å; L193-L228 HydrophobicContact CD1-CD1 3.95Å; L193-L234 HydrophobicContact CD2-CD1 3.81Å
194G98.8Very high98Very high0 Ų033.7 Ų33.70%018%0.181CC..EExtended strand (participates in β ladder)trans-78.9111.7170.500000111A216 K217G194-A216 WeakPolarHBondContact O-CA 3.42Å; G194-A216 WeakPolarHBondContact O-CB 3.14Å; G194-K217 PolarHBondContact N-O 3.21Å; G194-K217 PolarHBondContact O-N 2.63Å
195L98.9Very high97.9Very high0 Ų034 Ų340%019%0.189CC..EExtended strand (participates in β ladder)trans-99.8112.3178.9-64.9-177.1000110.8I159 N160 H162 Y163 L193 V201 L210 A216I159-L195 HydrophobicContact CG2-CD1 3.64Å; I159-L195 HydrophobicContact CG2-CG 3.83Å; N160-L195 PolarHBondContact O-N 3.02Å; H162-L195 PolarHBondContact N-O 2.87Å; H162-L195 VanDerWaalsContact N-O 3.09Å; Y163-L195 PolarHBondContact N-O 2.73Å; L193-L195 HydrophobicContact CD2-CD2 3.74Å; L193-L195 HydrophobicContact CD2-CG 4.48Å; L193-L195 HydrophobicContact CG-CD2 3.98Å; L193-L195 PolarHBondContact O-N 3.02Å; L195-V201 HydrophobicContact CD1-CG2 4.17Å; L195-V201 HydrophobicContact CD2-CG2 4.06Å; L195-L210 HydrophobicContact CD2-CD1 3.87Å; L195-A216 HydrophobicContact CD2-CB 3.91Å
196R98.2Very high97.7Very high29 Ų2937.4 Ų37.411%0.10920%0.204CC..  trans-66.9151.1171.4-63.7179.3179.395.5-3109.9S11 Y163 D165 G198 T199 N215 E227S11-R196 WeakPolarHBondContact CB-O 3.23Å; S11-R196 PolarHBondContact OG-O 3.47Å; Y163-R196 HydrophobicContact CD1-CG 3.93Å; D165-R196 IonicContact OD1-CZ 3.94Å; D165-R196 IonicContact OD1-NE 2.89Å; D165-R196 IonicContact OD1-NH2 2.84Å; D165-R196 PolarHBondContact OD1-NH2 2.97Å; D165-R196 IonicContact OD2-CZ 2.74Å; D165-R196 IonicContact OD2-NE 2.66Å; D165-R196 PolarHBondContact OD2-NE 2.98Å; D165-R196 IonicContact OD2-NH2 2.74Å; D165-R196 PolarHBondContact OD2-NH2 3.07Å; R196-G198 PolarHBondContact O-N 3.21Å; R196-T199 PolarHBondContact N-OG1 3.44Å; R196-T199 WeakPolarHBondContact O-CB 3.48Å; R196-T199 PolarHBondContact O-N 2.81Å; R196-T199 VanDerWaalsContact O-N 3.12Å; R196-T199 PolarHBondContact O-OG1 2.79Å; R196-N215 VanDerWaalsContact NH1-C 3.28Å; R196-N215 PolarHBondContact NH1-O 3.28Å; R196-E227 IonicContact CZ-OE1 3.39Å; R196-E227 IonicContact CZ-OE2 3.33Å; R196-E227 IonicContact NH1-OE1 3.71Å; R196-E227 IonicContact NH1-OE2 3.98Å; R196-E227 PolarHBondContact NH1-OE2 2.89Å; R196-E227 IonicContact NH2-OE1 3.24Å; R196-E227 PolarHBondContact NH2-OE1 3.1Å; R196-E227 IonicContact NH2-OE2 3.81Å; R196-E227 PolarHBondContact NH2-OE2 3.18Å
197E97.8Very high97.6Very high67 Ų6740.8 Ų40.831%0.31320%0.203SC..THydrogen-bonded Turntrans-55.1136.3177.9-68.2-172.816300111.7S11 L15 H162 R214S11-E197 WeakPolarHBondContact OG-CA 3.26Å; L15-E197 HydrophobicContact CD1-CB 3.84Å; H162-E197 IonicContact CE1-OE1 3.73Å; H162-E197 PolarHBondContact CE1-OE1 3.17Å; H162-E197 IonicContact CG-OE1 3.65Å; H162-E197 IonicContact ND1-OE1 3.31Å; H162-E197 PolarHBondContact ND1-OE1 3.25Å; E197-R214 WeakPolarHBondContact O-CD 3.22Å; E197-R214 PolarHBondContact O-NH1 3.43Å
198G96.9Very high97.7Very high8 Ų832.2 Ų32.28%0.08217%0.17CC..THydrogen-bonded Turntrans92.9-7.3-176.100000114.3S11 R196S11-G198 PolarHBondContact OG-N 2.96Å; R196-G198 PolarHBondContact O-N 3.21Å
199T98.5Very high97.7Very high2 Ų230.9 Ų30.91%0.01217%0.165CC..  trans-100.2158.7175.568.10000112.2S11 R196 L211 R214S11-T199 WeakPolarHBondContact CB-O 3.21Å; S11-T199 PolarHBondContact N-O 3.39Å; S11-T199 PolarHBondContact OG-O 2.95Å; R196-T199 PolarHBondContact N-OG1 3.44Å; R196-T199 WeakPolarHBondContact O-CB 3.48Å; R196-T199 PolarHBondContact O-N 2.81Å; R196-T199 VanDerWaalsContact O-N 3.12Å; R196-T199 PolarHBondContact O-OG1 2.79Å; T199-L211 CarbonylContact C-O 3.55Å; T199-L211 VanDerWaalsContact CA-O 3.27Å; T199-L211 WeakPolarHBondContact CA-O 3.34Å; T199-L211 WeakPolarHBondContact CB-O 3.49Å; T199-R214 HydrophobicContact CG2-CB 3.77Å; T199-R214 WeakPolarHBondContact CG2-O 3.16Å
200S98.7Very high97.9Very high0 Ų028.9 Ų28.90%014%0.144CC..EExtended strand (participates in β ladder)trans-153164.4175.765.10000111.5L9 Q27 L211L9-S200 CarbonylContact O-C 3.54Å; L9-S200 WeakPolarHBondContact O-CA 3.05Å; L9-S200 WeakPolarHBondContact O-CB 3.26Å; Q27-S200 VanDerWaalsContact CD-OG 3.24Å; Q27-S200 PolarHBondContact NE2-OG 3.48Å; Q27-S200 PolarHBondContact OE1-OG 2.97Å; S200-L211 PolarHBondContact N-O 2.72Å; S200-L211 PolarHBondContact O-N 3.23Å
201V98.9Very high98Very high0 Ų027.9 Ų27.90%014%0.139CC..EExtended strand (participates in β ladder)trans-111.7125.4171.6179.50000109.2L8 L9 L193 L195 V203 A208 L234L8-V201 WeakPolarHBondContact CA-O 3.44Å; L9-V201 HydrophobicContact CB-CB 4.35Å; L9-V201 PolarHBondContact N-O 2.88Å; L9-V201 PolarHBondContact O-N 2.81Å; L193-V201 HydrophobicContact CD2-CG2 3.57Å; L195-V201 HydrophobicContact CD1-CG2 4.17Å; L195-V201 HydrophobicContact CD2-CG2 4.06Å; V201-V203 HydrophobicContact CG1-CG2 3.87Å; V201-A208 HydrophobicContact CG1-CB 4.38Å; V201-L234 HydrophobicContact CB-CD1 4.48Å; V201-L234 HydrophobicContact CG1-CD1 3.95Å; V201-L234 HydrophobicContact CG2-CD1 3.8Å
202R98.7Very high97.9Very high10 Ų1028.1 Ų28.14%0.03815%0.146CC..EExtended strand (participates in β ladder)trans-97.2126.7169.9-179.473.9178.9103.7-5.4109N6 L7 Q204 A208 I209 L211N6-R202 PolarHBondContact OD1-NH1 2.75Å; N6-R202 PolarHBondContact OD1-NH2 2.51Å; L7-R202 PolarHBondContact O-NH1 2.61Å; R202-Q204 HydrophobicContact CG-CG 4.49Å; R202-Q204 VanDerWaalsContact NH1-CG 3.34Å; R202-Q204 VanDerWaalsContact NH2-CD 3.33Å; R202-A208 CarbonylContact O-C 3.58Å; R202-A208 VanDerWaalsContact O-CA 3.26Å; R202-A208 WeakPolarHBondContact O-CA 3.46Å; R202-I209 HydrophobicContact CB-CG2 3.81Å; R202-I209 HydrophobicContact CG-CG2 4.41Å; R202-I209 PolarHBondContact N-O 3.45Å; R202-I209 PolarHBondContact O-N 2.84Å; R202-L211 HydrophobicContact CB-CD1 3.64Å; R202-L211 HydrophobicContact CB-CG 4.07Å; R202-L211 HydrophobicContact CG-CD1 4.41Å
203V98.6Very high97.7Very high0 Ų033.8 Ų33.80%018%0.176CC..EExtended strand (participates in β ladder)trans-120.6124.3175.5-1740000109.9R5 N6 L7 V155 V201 K207 A208 L238R5-V203 HydrophobicContact CB-CG1 3.85Å; R5-V203 HydrophobicContact CG-CG1 4.43Å; N6-V203 CarbonylContact C-O 3.57Å; N6-V203 WeakPolarHBondContact CA-O 3.44Å; L7-V203 HydrophobicContact CB-CB 3.94Å; L7-V203 HydrophobicContact CB-CG2 4.31Å; L7-V203 HydrophobicContact CD1-CB 4.04Å; L7-V203 HydrophobicContact CD1-CG1 4.33Å; L7-V203 HydrophobicContact CD1-CG2 4.19Å; L7-V203 HydrophobicContact CG-CB 3.94Å; L7-V203 HydrophobicContact CG-CG1 4.45Å; L7-V203 PolarHBondContact N-O 2.98Å; L7-V203 PolarHBondContact O-N 2.71Å; V155-V203 HydrophobicContact CG1-CG2 4.18Å; V201-V203 HydrophobicContact CG1-CG2 3.87Å; V203-K207 CarbonylContact C-O 3.53Å; V203-K207 VanDerWaalsContact CA-O 3.31Å; V203-K207 WeakPolarHBondContact CA-O 3.36Å; V203-A208 HydrophobicContact CG2-CB 4.06Å; V203-L238 HydrophobicContact CG1-CD1 3.98Å; V203-L238 HydrophobicContact CG1-CD2 4.29Å
204Q96.9Very high97.6Very high100 Ų10038.8 Ų38.847%0.46720%0.195SC..EExtended strand (participates in β ladder)trans-131.3109.6175.6-71179.7-63.500109.5R5 R202 E206 K207R5-Q204 CarbonylContact O-C 3.47Å; R5-Q204 WeakPolarHBondContact O-CA 3.43Å; R202-Q204 HydrophobicContact CG-CG 4.49Å; R202-Q204 VanDerWaalsContact NH1-CG 3.34Å; R202-Q204 VanDerWaalsContact NH2-CD 3.33Å; Q204-E206 PolarHBondContact O-N 3.49Å; Q204-E206 VanDerWaalsContact O-N 3.16Å; Q204-K207 PolarHBondContact N-O 3Å; Q204-K207 PolarHBondContact O-N 3.28Å
205G95.3Very high97.6Very high22 Ų2241.7 Ų41.723%0.22721%0.211CC..THydrogen-bonded Turntrans59.1-112.3-171.600000112S3 R5S3-G205 VanDerWaalsContact O-CA 3.31Å; S3-G205 WeakPolarHBondContact O-CA 3.36Å; R5-G205 PolarHBondContact NH1-O 3.34Å; R5-G205 PolarHBondContact O-N 3.47Å
206E94.8Very high97.6Very high76 Ų7641.7 Ų41.736%0.35521%0.211SC..THydrogen-bonded Turntrans-105.217.7177.3-57.2-57.3151.500112.5A2 S3 R5 Q204 T235 L238A2-E206 HydrophobicContact CB-CG 4.22Å; S3-E206 WeakPolarHBondContact CB-OE1 3.44Å; S3-E206 PolarHBondContact N-OE1 3.18Å; R5-E206 VanDerWaalsContact NH1-CD 3.33Å; R5-E206 IonicContact NH1-OE1 2.88Å; R5-E206 PolarHBondContact NH1-OE1 3.36Å; R5-E206 IonicContact NH1-OE2 3.45Å; R5-E206 PolarHBondContact NH1-OE2 3.06Å; Q204-E206 PolarHBondContact O-N 3.49Å; Q204-E206 VanDerWaalsContact O-N 3.16Å; E206-T235 WeakPolarHBondContact O-CG2 3.44Å; E206-L238 VanDerWaalsContact C-CD1 3.46Å
207K97.2Very high97.6Very high155 Ų15541.5 Ų41.567%0.67421%0.211SC*.EExtended strand (participates in β ladder)trans-111.6139.8173.7-66-173.5177.2-1750110.8V203 Q204 T235V203-K207 CarbonylContact C-O 3.53Å; V203-K207 VanDerWaalsContact CA-O 3.31Å; V203-K207 WeakPolarHBondContact CA-O 3.36Å; Q204-K207 PolarHBondContact N-O 3Å; Q204-K207 PolarHBondContact O-N 3.28Å; K207-T235 WeakPolarHBondContact CA-OG1 3.43Å
208A98.6Very high97.6Very high3 Ų338.4 Ų38.43%0.02520%0.197CC..EExtended strand (participates in β ladder)trans-133.2143172.300000111.1V201 R202 V203 L234 T235 L238V201-A208 HydrophobicContact CG1-CB 4.38Å; R202-A208 CarbonylContact O-C 3.58Å; R202-A208 VanDerWaalsContact O-CA 3.26Å; R202-A208 WeakPolarHBondContact O-CA 3.46Å; V203-A208 HydrophobicContact CG2-CB 4.06Å; A208-L234 HydrophobicContact CB-CB 3.77Å; A208-L234 PolarHBondContact O-N 2.89Å; A208-T235 PolarHBondContact N-OG1 3.45Å; A208-T235 PolarHBondContact O-N 3.37Å; A208-L238 HydrophobicContact CB-CD1 3.88Å; A208-L238 HydrophobicContact CB-CD2 4.49Å; A208-L238 HydrophobicContact CB-CG 4.12Å
209I98.6Very high97.7Very high56 Ų5638.1 Ų38.129%0.28719%0.193SC..EExtended strand (participates in β ladder)trans-140.2142.5178.9-171.8171.6000110.7R202 L211 L231 A232R202-I209 HydrophobicContact CB-CG2 3.81Å; R202-I209 HydrophobicContact CG-CG2 4.41Å; R202-I209 PolarHBondContact N-O 3.45Å; R202-I209 PolarHBondContact O-N 2.84Å; I209-L211 HydrophobicContact CG1-CD2 4.45Å; I209-L211 HydrophobicContact CG2-CD2 3.92Å; I209-L211 HydrophobicContact CG2-CG 4.37Å; I209-L231 HydrophobicContact CD1-CB 4.14Å; I209-L231 HydrophobicContact CD1-CD2 4.01Å; I209-A232 WeakPolarHBondContact CA-O 3.14Å
210L98.8Very high97.7Very high0 Ų041.1 Ų41.10%021%0.206CC..EExtended strand (participates in β ladder)trans-77.6126.8170.7-176.166.4000110.2L195 A216 L228 A229 L231 A232 L234L195-L210 HydrophobicContact CD2-CD1 3.87Å; L210-A216 HydrophobicContact CD1-CB 3.68Å; L210-A216 HydrophobicContact CD2-CB 3.64Å; L210-A216 HydrophobicContact CG-CB 4.34Å; L210-L228 WeakPolarHBondContact CD2-O 3.48Å; L210-A229 WeakPolarHBondContact CD2-O 3.13Å; L210-L231 WeakPolarHBondContact O-CA 3.29Å; L210-L231 PolarHBondContact O-N 3.49Å; L210-A232 HydrophobicContact CB-CB 4.48Å; L210-A232 PolarHBondContact N-O 2.86Å; L210-L234 HydrophobicContact CB-CD1 4.01Å; L210-L234 HydrophobicContact CB-CG 4.35Å
211L98.5Very high97.6Very high32 Ų3243.7 Ų43.717%0.16823%0.227CC..EExtended strand (participates in β ladder)trans-115158.4173.9-53.7-177.8000110.8L8 Q27 T199 S200 R202 I209 L231L8-L211 HydrophobicContact CD1-CD1 4.4Å; Q27-L211 HydrophobicContact CB-CD1 4.44Å; Q27-L211 HydrophobicContact CG-CD1 3.91Å; Q27-L211 VanDerWaalsContact NE2-CB 3.28Å; T199-L211 CarbonylContact C-O 3.55Å; T199-L211 VanDerWaalsContact CA-O 3.27Å; T199-L211 WeakPolarHBondContact CA-O 3.34Å; T199-L211 WeakPolarHBondContact CB-O 3.49Å; S200-L211 PolarHBondContact N-O 2.72Å; S200-L211 PolarHBondContact O-N 3.23Å; R202-L211 HydrophobicContact CB-CD1 3.64Å; R202-L211 HydrophobicContact CB-CG 4.07Å; R202-L211 HydrophobicContact CG-CD1 4.41Å; I209-L211 HydrophobicContact CG1-CD2 4.45Å; I209-L211 HydrophobicContact CG2-CD2 3.92Å; I209-L211 HydrophobicContact CG2-CG 4.37Å; L211-L231 HydrophobicContact CD2-CD2 4.07Å
212G95.8Very high97.4Very high30 Ų3049.4 Ų49.431%0.30926%0.257SS..SBendtrans115.5-171.9-174.400000111.4P230G212-P230 WeakPolarHBondContact O-CB 3.18Å
213D94.2Very high97.2Very high119 Ų11951.2 Ų51.264%0.63628%0.28SS*.SBendtrans-112.84.3-176.865.4-18.2000113.4
214R96.7Very high97.2Very high105 Ų10552.4 Ų52.440%0.39629%0.292SS..SBendtrans-123.6155.9-178.3-64.9163.8-171-171.5-6.8110.7E197 T199E197-R214 WeakPolarHBondContact O-CD 3.22Å; E197-R214 PolarHBondContact O-NH1 3.43Å; T199-R214 HydrophobicContact CG2-CB 3.77Å; T199-R214 WeakPolarHBondContact CG2-O 3.16Å
215N98.5Very high97.2Very high62 Ų6250.8 Ų50.833%0.33229%0.289SS..  trans-66.4154.7172.2-64.86.2000111.1R196 E227 L228 P230R196-N215 VanDerWaalsContact NH1-C 3.28Å; R196-N215 PolarHBondContact NH1-O 3.28Å; N215-E227 WeakPolarHBondContact CB-OE2 3.2Å; N215-L228 CarbonylContact C-O 3.51Å; N215-L228 WeakPolarHBondContact CA-O 3.31Å; N215-L228 VanDerWaalsContact CB-O 3.31Å; N215-L228 WeakPolarHBondContact CB-O 3.34Å; N215-P230 WeakPolarHBondContact OD1-CD 3.37Å
216A98.7Very high97.4Very high0 Ų054.1 Ų54.10%030%0.298CS..EExtended strand (participates in β ladder)trans-106.2147.2161.300000109.5L193 G194 L195 L210 L228L193-A216 HydrophobicContact CD1-CB 3.87Å; L193-A216 HydrophobicContact CG-CB 4.16Å; G194-A216 WeakPolarHBondContact O-CA 3.42Å; G194-A216 WeakPolarHBondContact O-CB 3.14Å; L195-A216 HydrophobicContact CD2-CB 3.91Å; L210-A216 HydrophobicContact CD1-CB 3.68Å; L210-A216 HydrophobicContact CD2-CB 3.64Å; L210-A216 HydrophobicContact CG-CB 4.34Å; A216-L228 PolarHBondContact N-O 3.43Å; A216-L228 PolarHBondContact O-N 3.42Å
217K98.7Very high97.6Very high25 Ų2554.3 Ų54.311%0.10930%0.299CS..EExtended strand (participates in β ladder)trans-99.1120.1176-168.8173.7-173.2167.90109.9Y163 D178 G194 F219 E226Y163-K217 HydrophobicContact CD1-CB 4.49Å; Y163-K217 HydrophobicContact CE1-CB 4.01Å; Y163-K217 HydrophobicContact CE1-CD 4.11Å; Y163-K217 HydrophobicContact CE2-CD 4.47Å; Y163-K217 WeakPolarHBondContact OH-CD 3.5Å; D178-K217 IonicContact OD1-NZ 3.55Å; D178-K217 IonicContact OD2-NZ 3.23Å; D178-K217 PolarHBondContact OD2-NZ 2.79Å; G194-K217 PolarHBondContact N-O 3.21Å; G194-K217 PolarHBondContact O-N 2.63Å; K217-F219 HydrophobicContact CB-CE2 4.26Å; K217-F219 HydrophobicContact CD-CE2 3.98Å; K217-F219 HydrophobicContact CD-CZ 3.81Å; K217-F219 HydrophobicContact CG-CE2 3.97Å; K217-F219 HydrophobicContact CG-CZ 4.28Å; K217-E226 CarbonylContact C-O 3.53Å; K217-E226 WeakPolarHBondContact CA-O 3.43Å
218L98.8Very high97.6Very high2 Ų247.5 Ų47.51%0.0127%0.27CS..EExtended strand (participates in β ladder)trans-92124.9173175.162.5000109.7P191 L193 K220 T225 E226 L228 F236 L237P191-L218 HydrophobicContact CB-CD1 4.13Å; L193-L218 HydrophobicContact CD1-CB 4.18Å; L193-L218 HydrophobicContact CD1-CD1 4.44Å; L218-K220 HydrophobicContact CD2-CG 4.06Å; L218-K220 HydrophobicContact CG-CG 4.07Å; L218-T225 CarbonylContact O-C 3.57Å; L218-T225 WeakPolarHBondContact O-CA 3.39Å; L218-E226 HydrophobicContact CB-CB 4.43Å; L218-E226 PolarHBondContact N-O 2.85Å; L218-E226 PolarHBondContact O-N 2.9Å; L218-L228 HydrophobicContact CB-CD1 3.81Å; L218-L228 HydrophobicContact CB-CG 4.32Å; L218-L228 HydrophobicContact CD2-CD1 4.26Å; L218-F236 HydrophobicContact CD2-CE2 3.76Å; L218-F236 HydrophobicContact CD2-CZ 3.61Å; L218-L237 HydrophobicContact CD1-CD1 4.27Å; L218-L237 HydrophobicContact CD1-CD2 3.96Å; L218-L237 HydrophobicContact CD2-CD2 4.28Å
219F98.7Very high97.6Very high2 Ų249.9 Ų49.91%0.00929%0.29CS..EExtended strand (participates in β ladder)trans-96109.3164-60.1-102.5000106.9Y163 D178 L181 E182 V185 P191 V192 K217 T225Y163-F219 HydrophobicContact CD2-CE2 4.44Å; Y163-F219 AromaticContact CE2-CE2 3.98Å; Y163-F219 HydrophobicContact CE2-CE2 3.98Å; Y163-F219 AromaticContact CE2-CZ 3.88Å; Y163-F219 HydrophobicContact CE2-CZ 3.88Å; D178-F219 HydrophobicContact CB-CE1 4.14Å; D178-F219 HydrophobicContact CB-CZ 4.34Å; L181-F219 HydrophobicContact CB-CD1 3.98Å; L181-F219 HydrophobicContact CB-CD2 4.22Å; L181-F219 HydrophobicContact CB-CE1 3.92Å; L181-F219 HydrophobicContact CB-CE2 4.18Å; L181-F219 HydrophobicContact CB-CG 4.14Å; L181-F219 HydrophobicContact CB-CZ 4.03Å; L181-F219 HydrophobicContact CD1-CD2 3.95Å; L181-F219 HydrophobicContact CD1-CE2 3.46Å; L181-F219 VanDerWaalsContact CD1-CE2 3.46Å; L181-F219 HydrophobicContact CD1-CZ 3.79Å; L181-F219 HydrophobicContact CG-CE2 4.47Å; E182-F219 HydrophobicContact CG-CD1 3.96Å; E182-F219 HydrophobicContact CG-CE1 4.11Å; V185-F219 HydrophobicContact CG2-CB 3.9Å; P191-F219 CarbonylContact C-O 3.54Å; P191-F219 WeakPolarHBondContact CA-O 3.3Å; V192-F219 HydrophobicContact CB-CB 4.24Å; V192-F219 PolarHBondContact N-O 3.25Å; V192-F219 PolarHBondContact O-N 2.97Å; K217-F219 HydrophobicContact CB-CE2 4.26Å; K217-F219 HydrophobicContact CD-CE2 3.98Å; K217-F219 HydrophobicContact CD-CZ 3.81Å; K217-F219 HydrophobicContact CG-CE2 3.97Å; K217-F219 HydrophobicContact CG-CZ 4.28Å; F219-T225 HydrophobicContact CD1-CG2 3.53Å; F219-T225 HydrophobicContact CE1-CG2 3.84Å; F219-T225 HydrophobicContact CG-CG2 4.14Å
220K98.4Very high97.6Very high65 Ų6549.5 Ų49.528%0.28329%0.291SS..  trans-77.5151.9-175.3-61.6-176.3-67.1137.30110.3V185 L218 D222 G223 G224V185-K220 WeakPolarHBondContact CG1-O 3.46Å; L218-K220 HydrophobicContact CD2-CG 4.06Å; L218-K220 HydrophobicContact CG-CG 4.07Å; K220-D222 WeakPolarHBondContact CB-OD1 3.32Å; K220-D222 WeakPolarHBondContact CE-OD1 3.32Å; K220-D222 IonicContact NZ-OD1 2.84Å; K220-D222 PolarHBondContact NZ-OD1 3.22Å; K220-D222 IonicContact NZ-OD2 2.69Å; K220-D222 PolarHBondContact NZ-OD2 3.42Å; K220-D222 PolarHBondContact O-N 2.8Å; K220-D222 VanDerWaalsContact O-N 3.08Å; K220-G223 PolarHBondContact O-N 2.79Å; K220-G224 WeakPolarHBondContact CB-O 3.35Å; K220-G224 PolarHBondContact N-O 3.24Å
221A96Very high97.6Very high53 Ų5355.1 Ų55.144%0.43832%0.321SS..THydrogen-bonded Turntrans-58.9-22.4177.500000114G189 G223G189-A221 WeakPolarHBondContact O-CB 3.22Å; A221-G223 VanDerWaalsContact C-N 3.29Å
222D95.6Very high97.6Very high120 Ų12054.7 Ų54.764%0.64232%0.321SS*.THydrogen-bonded Turntrans-84.62.8177.268.91000113.9K220 G224K220-D222 WeakPolarHBondContact CB-OD1 3.32Å; K220-D222 WeakPolarHBondContact CE-OD1 3.32Å; K220-D222 IonicContact NZ-OD1 2.84Å; K220-D222 PolarHBondContact NZ-OD1 3.22Å; K220-D222 IonicContact NZ-OD2 2.69Å; K220-D222 PolarHBondContact NZ-OD2 3.42Å; K220-D222 PolarHBondContact O-N 2.8Å; K220-D222 VanDerWaalsContact O-N 3.08Å; D222-G224 PolarHBondContact OD1-N 3.23Å
223G94.7Very high97.7Very high49 Ų4958.3 Ų58.351%0.50533%0.334SS..SBendtrans89.6-6.2-179.800000115K220 A221K220-G223 PolarHBondContact O-N 2.79Å; A221-G223 VanDerWaalsContact C-N 3.29Å
224G97.5Very high97.9Very high25 Ų2552.7 Ų52.726%0.25830%0.303SS..  trans-79.4162.9174.300000113.1K220 D222K220-G224 WeakPolarHBondContact CB-O 3.35Å; K220-G224 PolarHBondContact N-O 3.24Å; D222-G224 PolarHBondContact OD1-N 3.23Å
225T98.2Very high98Very high66 Ų6649 Ų4941%0.40529%0.292SS..EExtended strand (participates in β ladder)trans-120.9154.417261.10000112.3L218 F219L218-T225 CarbonylContact O-C 3.57Å; L218-T225 WeakPolarHBondContact O-CA 3.39Å; F219-T225 HydrophobicContact CD1-CG2 3.53Å; F219-T225 HydrophobicContact CE1-CG2 3.84Å; F219-T225 HydrophobicContact CG-CG2 4.14Å
226E98.3Very high97.9Very high91 Ų9150.5 Ų50.543%0.42530%0.296SS..EExtended strand (participates in β ladder)trans-144.4137.8179.7-177.4177.3-174.500110.7K217 L218 L228K217-E226 CarbonylContact C-O 3.53Å; K217-E226 WeakPolarHBondContact CA-O 3.43Å; L218-E226 HydrophobicContact CB-CB 4.43Å; L218-E226 PolarHBondContact N-O 2.85Å; L218-E226 PolarHBondContact O-N 2.9Å; E226-L228 HydrophobicContact CG-CD2 3.9Å; E226-L228 HydrophobicContact CG-CG 4.49Å
227E98.4Very high97.8Very high81 Ų8151.1 Ų51.138%0.37930%0.3SS..EExtended strand (participates in β ladder)trans-91.4119.8170.6-76.2-67.8155.900109.9R196 N215R196-E227 IonicContact CZ-OE1 3.39Å; R196-E227 IonicContact CZ-OE2 3.33Å; R196-E227 IonicContact NH1-OE1 3.71Å; R196-E227 IonicContact NH1-OE2 3.98Å; R196-E227 PolarHBondContact NH1-OE2 2.89Å; R196-E227 IonicContact NH2-OE1 3.24Å; R196-E227 PolarHBondContact NH2-OE1 3.1Å; R196-E227 IonicContact NH2-OE2 3.81Å; R196-E227 PolarHBondContact NH2-OE2 3.18Å; N215-E227 WeakPolarHBondContact CB-OE2 3.2Å
228L98.7Very high97.7Very high12 Ų1250.3 Ų50.36%0.06330%0.296CS..EExtended strand (participates in β ladder)trans-103.4119.1-177.9-60.7175.7000109.5L193 L210 N215 A216 L218 E226 A232 L234L193-L228 HydrophobicContact CD1-CD1 3.95Å; L210-L228 WeakPolarHBondContact CD2-O 3.48Å; N215-L228 CarbonylContact C-O 3.51Å; N215-L228 WeakPolarHBondContact CA-O 3.31Å; N215-L228 VanDerWaalsContact CB-O 3.31Å; N215-L228 WeakPolarHBondContact CB-O 3.34Å; A216-L228 PolarHBondContact N-O 3.43Å; A216-L228 PolarHBondContact O-N 3.42Å; L218-L228 HydrophobicContact CB-CD1 3.81Å; L218-L228 HydrophobicContact CB-CG 4.32Å; L218-L228 HydrophobicContact CD2-CD1 4.26Å; E226-L228 HydrophobicContact CG-CD2 3.9Å; E226-L228 HydrophobicContact CG-CG 4.49Å; L228-A232 HydrophobicContact CB-CB 4.05Å; L228-L234 HydrophobicContact CD1-CD2 3.49Å; L228-L234 VanDerWaalsContact CD1-CD2 3.49Å
229A98.5Very high97Very high53 Ų5357 Ų5744%0.43833%0.328SS..PPolyproline II helixtrans-67.7157.3-179.300000112.6L210 L231 A232L210-A229 WeakPolarHBondContact CD2-O 3.13Å; A229-L231 PolarHBondContact O-N 3.3Å; A229-A232 WeakPolarHBondContact O-CB 3.36Å; A229-A232 PolarHBondContact O-N 3.21Å
230P98.4Very high95.2Very high47 Ų4769.2 Ų69.231%0.30538%0.381SS..THydrogen-bonded Turntrans-46139.8168.1-3136.9000112.5G212 N215 A232G212-P230 WeakPolarHBondContact O-CB 3.18Å; N215-P230 WeakPolarHBondContact OD1-CD 3.37Å; P230-A232 PolarHBondContact O-N 2.94Å
231L98.2Very high95.1Very high119 Ų11969.5 Ų69.562%0.62339%0.386SS*.THydrogen-bonded Turntrans66.910.2-175.1-50.6175.9000115.2I209 L210 L211 A229 D233I209-L231 HydrophobicContact CD1-CB 4.14Å; I209-L231 HydrophobicContact CD1-CD2 4.01Å; L210-L231 WeakPolarHBondContact O-CA 3.29Å; L210-L231 PolarHBondContact O-N 3.49Å; L211-L231 HydrophobicContact CD2-CD2 4.07Å; A229-L231 PolarHBondContact O-N 3.3Å; L231-D233 PolarHBondContact O-N 3.06Å
232A98.5Very high95Very high22 Ų2270.3 Ų70.318%0.18238%0.383CS..  trans-55.9137.5171.100000111.4I209 L210 L228 A229 P230 L234I209-A232 WeakPolarHBondContact CA-O 3.14Å; L210-A232 HydrophobicContact CB-CB 4.48Å; L210-A232 PolarHBondContact N-O 2.86Å; L228-A232 HydrophobicContact CB-CB 4.05Å; A229-A232 WeakPolarHBondContact O-CB 3.36Å; A229-A232 PolarHBondContact O-N 3.21Å; P230-A232 PolarHBondContact O-N 2.94Å; A232-L234 PolarHBondContact O-N 3.23Å
233D98.5Very high95Very high107 Ų10767.6 Ų67.657%0.57237%0.369SS*.BIsolated β-bridgetrans-74.5116.2173-172.1-6.8000109.6L231 T235 F236L231-D233 PolarHBondContact O-N 3.06Å; D233-T235 WeakPolarHBondContact OD1-CB 3.43Å; D233-T235 PolarHBondContact OD1-N 2.91Å; D233-T235 PolarHBondContact OD1-OG1 3.34Å; D233-F236 WeakPolarHBondContact O-CE1 3.31Å
234L98.6Very high95Very high0 Ų068.6 Ų68.60%036%0.361CS..  trans-101.28.2179.8-57-178.4000111.9L193 V201 A208 L210 L228 A232 F236 L237L193-L234 HydrophobicContact CD2-CD1 3.81Å; V201-L234 HydrophobicContact CB-CD1 4.48Å; V201-L234 HydrophobicContact CG1-CD1 3.95Å; V201-L234 HydrophobicContact CG2-CD1 3.8Å; A208-L234 HydrophobicContact CB-CB 3.77Å; A208-L234 PolarHBondContact O-N 2.89Å; L210-L234 HydrophobicContact CB-CD1 4.01Å; L210-L234 HydrophobicContact CB-CG 4.35Å; L228-L234 HydrophobicContact CD1-CD2 3.49Å; L228-L234 VanDerWaalsContact CD1-CD2 3.49Å; A232-L234 PolarHBondContact O-N 3.23Å; L234-F236 PolarHBondContact O-N 2.88Å; L234-L237 HydrophobicContact CB-CD1 4.37Å; L234-L237 HydrophobicContact CD2-CD1 4.41Å; L234-L237 WeakPolarHBondContact O-CB 3.36Å; L234-L237 PolarHBondContact O-N 3.01Å
235T98Very high94.9Very high27 Ų2771.4 Ų71.417%0.16637%0.367CS..G310 helixtrans-57.8-31.9-175.5-62.90000112.7E206 K207 A208 D233 L237 L238E206-T235 WeakPolarHBondContact O-CG2 3.44Å; K207-T235 WeakPolarHBondContact CA-OG1 3.43Å; A208-T235 PolarHBondContact N-OG1 3.45Å; A208-T235 PolarHBondContact O-N 3.37Å; D233-T235 WeakPolarHBondContact OD1-CB 3.43Å; D233-T235 PolarHBondContact OD1-N 2.91Å; D233-T235 PolarHBondContact OD1-OG1 3.34Å; T235-L237 PolarHBondContact O-N 3.45Å; T235-L238 WeakPolarHBondContact O-CB 3.23Å; T235-L238 PolarHBondContact O-N 3.3Å
236F96.7Very high94.6Very high94 Ų9471.7 Ų71.741%0.41237%0.365SS..G310 helixtrans-59.8-28.3175.772.3-86.6000112.7L218 D233 L234 L238 Q239L218-F236 HydrophobicContact CD2-CE2 3.76Å; L218-F236 HydrophobicContact CD2-CZ 3.61Å; D233-F236 WeakPolarHBondContact O-CE1 3.31Å; L234-F236 PolarHBondContact O-N 2.88Å; F236-L238 VanDerWaalsContact C-N 3.25Å; F236-L238 PolarHBondContact O-N 3.08Å; F236-Q239 PolarHBondContact O-N 2.98Å
237L97.1Very high94.4Very high13 Ų1370.4 Ų70.47%0.06836%0.36CS..G310 helixtrans-73.9-12.7175.6-63.8175.8000113.2P156 F157 P191 L218 L234 T235P156-L237 WeakPolarHBondContact CG-O 3.31Å; F157-L237 HydrophobicContact CD1-CB 3.64Å; F157-L237 WeakPolarHBondContact CD1-O 3.32Å; F157-L237 HydrophobicContact CD2-CD1 4.33Å; F157-L237 HydrophobicContact CE1-CB 3.75Å; F157-L237 HydrophobicContact CE1-CD1 4.42Å; F157-L237 HydrophobicContact CE2-CD1 4.24Å; F157-L237 HydrophobicContact CG-CB 4.2Å; F157-L237 HydrophobicContact CG-CD1 4.48Å; F157-L237 HydrophobicContact CZ-CB 4.41Å; F157-L237 HydrophobicContact CZ-CD1 4.29Å; P191-L237 HydrophobicContact CB-CD2 4.17Å; P191-L237 HydrophobicContact CG-CD2 4.19Å; L218-L237 HydrophobicContact CD1-CD1 4.27Å; L218-L237 HydrophobicContact CD1-CD2 3.96Å; L218-L237 HydrophobicContact CD2-CD2 4.28Å; L234-L237 HydrophobicContact CB-CD1 4.37Å; L234-L237 HydrophobicContact CD2-CD1 4.41Å; L234-L237 WeakPolarHBondContact O-CB 3.36Å; L234-L237 PolarHBondContact O-N 3.01Å; T235-L237 PolarHBondContact O-N 3.45Å
238L95.9Very high94.1Very high8 Ų869.5 Ų69.54%0.04236%0.359CS..G310 helixtrans-87.5-15.1176.9-61.2-180000113V155 F157 V203 E206 A208 T235 F236V155-L238 HydrophobicContact CG1-CD2 4.16Å; F157-L238 HydrophobicContact CE1-CD2 4.14Å; V203-L238 HydrophobicContact CG1-CD1 3.98Å; V203-L238 HydrophobicContact CG1-CD2 4.29Å; E206-L238 VanDerWaalsContact C-CD1 3.46Å; A208-L238 HydrophobicContact CB-CD1 3.88Å; A208-L238 HydrophobicContact CB-CD2 4.49Å; A208-L238 HydrophobicContact CB-CG 4.12Å; T235-L238 WeakPolarHBondContact O-CB 3.23Å; T235-L238 PolarHBondContact O-N 3.3Å; F236-L238 VanDerWaalsContact C-N 3.25Å; F236-L238 PolarHBondContact O-N 3.08Å
239Q84Confident93.7Very high143 Ų14374.3 Ų74.367%0.66838%0.384SS*.  trans-75.8136.1179.3-59.3179.38.900109.1F236F236-Q239 PolarHBondContact O-N 2.98Å
240K61.8Low93.2Very high259 Ų25976.3 Ų76.3100%1.12638%0.379SS*.  trans-830178.2-72-174.7179.8-179.30111.3

Retrieved 240 of 240 residues in 130.6 ms (Link to these results)

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