A0A087YLS3_POEFO Loading...

Endonuclease 8-like 3

AlphaFold DB , UniProt , Accession A0A087YLS3, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 577 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
1M74.9Confident94.2Very high71 Ų7114 Ų1435%0.358%0.079SC..  0125.10-155.6163.3-70.100109.5M77 I172 R215M1-M77 WeakPolarHBondContact CA-O 3.36Å; M1-M77 HydrophobicContact CE-CE 4.24Å; M1-M77 PolarHBondContact N-O 3.18Å; M1-I172 HydrophobicContact CB-CD1 4.1Å; M1-I172 HydrophobicContact CG-CD1 4.31Å; M1-I172 HydrophobicContact SD-CD1 4.02Å; M1-I172 HydrophobicContact SD-CG1 4.23Å; M1-R215 PolarHBondContact O-NH2 3.26Å
2V88.8Confident94.4Very high25 Ų2517.9 Ų17.915%0.15210%0.096CC..  trans-104130.2174.6-174.10000108.2F75 G79V2-F75 HydrophobicContact CB-CB 3.83Å; V2-F75 HydrophobicContact CG1-CB 3.71Å; V2-F75 HydrophobicContact CG1-CD2 4.11Å; V2-F75 HydrophobicContact CG1-CG 4.1Å; V2-F75 HydrophobicContact CG2-CB 3.98Å; V2-G79 WeakPolarHBondContact CG2-O 3.43Å
3E97.1Very high94.5Very high3 Ų323 Ų231%0.01412%0.117CC..  trans-129.5-170.9169.9-61.1-171.5178.900107P5 G6 C7 G170 N171 I172 I173 F211E3-P5 VanDerWaalsContact C-N 3.34Å; E3-G6 PolarHBondContact O-N 3.25Å; E3-C7 PolarHBondContact O-N 2.73Å; E3-C7 VanDerWaalsContact O-N 3.09Å; E3-G170 VanDerWaalsContact CD-C 3.48Å; E3-G170 VanDerWaalsContact OE1-C 3.25Å; E3-G170 WeakPolarHBondContact OE1-CA 3.47Å; E3-G170 VanDerWaalsContact OE2-CA 3.26Å; E3-G170 WeakPolarHBondContact OE2-CA 3.25Å; E3-G170 PolarHBondContact OE2-N 2.99Å; E3-N171 PolarHBondContact OE1-N 3.05Å; E3-I172 WeakPolarHBondContact OE1-CB 3.42Å; E3-I172 WeakPolarHBondContact OE1-CG1 3.48Å; E3-I172 PolarHBondContact OE1-N 3.01Å; E3-I173 HydrophobicContact CB-CD1 4.23Å; E3-I173 WeakPolarHBondContact OE2-CD1 3.43Å; E3-I173 VanDerWaalsContact OE2-CG1 3.24Å; E3-I173 WeakPolarHBondContact OE2-CG1 3.48Å; E3-I173 PolarHBondContact OE2-N 3.46Å; E3-F211 HydrophobicContact CB-CE1 4.24Å; E3-F211 HydrophobicContact CB-CZ 4.35Å; E3-F211 HydrophobicContact CG-CE1 4.37Å
4G97.1Very high94.7Very high0 Ų021.4 Ų21.40%011%0.108CC..Hα-helixtrans-41.9-55.3-178.900000113.7G6 C7 T8 G59 C135 G168G4-G6 VanDerWaalsContact C-N 3.27Å; G4-G6 PolarHBondContact O-N 3.25Å; G4-G6 VanDerWaalsContact O-N 3.12Å; G4-C7 WeakPolarHBondContact O-CB 3.5Å; G4-C7 PolarHBondContact O-N 3.5Å; G4-T8 PolarHBondContact O-N 2.74Å; G4-T8 PolarHBondContact O-OG1 3.27Å; G4-T8 VanDerWaalsContact O-OG1 3.05Å; G4-G59 WeakPolarHBondContact CA-O 3.27Å; G4-C135 VanDerWaalsContact C-SG 3.53Å; G4-G168 WeakPolarHBondContact CA-O 3.21Å; G4-G168 PolarHBondContact N-O 3.29Å
5P97.4Very high94.8Very high0 Ų029.7 Ų29.70%014%0.138CC..Hα-helixtrans-56.1-37.1-178.9-30.936.5000115.2E3 L9 C135 I173 T208 F211E3-P5 VanDerWaalsContact C-N 3.34Å; P5-L9 WeakPolarHBondContact O-CB 3.43Å; P5-L9 PolarHBondContact O-N 3.24Å; P5-C135 VanDerWaalsContact CA-SG 3.55Å; P5-C135 WeakPolarHBondContact CD-SG 2.86Å; P5-C135 VanDerWaalsContact CG-SG 3.59Å; P5-I173 HydrophobicContact CG-CD1 4.27Å; P5-T208 HydrophobicContact CG-CG2 3.67Å; P5-F211 HydrophobicContact CB-CB 4.24Å; P5-F211 HydrophobicContact CB-CD2 3.52Å; P5-F211 HydrophobicContact CB-CE2 4.03Å; P5-F211 HydrophobicContact CB-CG 3.97Å; P5-F211 HydrophobicContact CG-CB 3.86Å; P5-F211 HydrophobicContact CG-CD1 4.26Å; P5-F211 HydrophobicContact CG-CD2 3.84Å; P5-F211 HydrophobicContact CG-CE2 4.45Å; P5-F211 HydrophobicContact CG-CG 3.76Å
6G95.9Very high94.9Very high9 Ų933.5 Ų33.59%0.09317%0.169CC..Hα-helixtrans-74.4-36.4178.800000112.2E3 G4 N10E3-G6 PolarHBondContact O-N 3.25Å; G4-G6 VanDerWaalsContact C-N 3.27Å; G4-G6 PolarHBondContact O-N 3.25Å; G4-G6 VanDerWaalsContact O-N 3.12Å; G6-N10 PolarHBondContact O-N 2.77Å; G6-N10 PolarHBondContact O-ND2 2.89Å
7C97.4Very high95Very high0 Ų039.5 Ų39.50%019%0.194CC..Hα-helixtrans-66.1-51.9175.6-169.20000110.9E3 G4 L9 N10 G11 G59 K60 E61 F75E3-C7 PolarHBondContact O-N 2.73Å; E3-C7 VanDerWaalsContact O-N 3.09Å; G4-C7 WeakPolarHBondContact O-CB 3.5Å; G4-C7 PolarHBondContact O-N 3.5Å; C7-L9 VanDerWaalsContact C-N 3.33Å; C7-L9 PolarHBondContact O-N 3.46Å; C7-N10 WeakPolarHBondContact O-CA 3.24Å; C7-N10 WeakPolarHBondContact O-CB 3.27Å; C7-N10 PolarHBondContact O-N 3.11Å; C7-G11 PolarHBondContact O-N 2.74Å; C7-G59 WeakPolarHBondContact CB-O 3.28Å; C7-K60 VanDerWaalsContact SG-C 3.58Å; C7-E61 VanDerWaalsContact SG-C 3.53Å; C7-E61 PolarHBondContact SG-O 2.74Å; C7-E61 VanDerWaalsContact SG-O 3.39Å; C7-F75 HydrophobicContact CB-CD2 4.32Å
8T97.7Very high95Very high14 Ų1437.5 Ų37.59%0.08618%0.184CC..Hα-helixtrans-54-48.4177.8-52.40000111.4G4 N10 G11 E12 C135 Y212G4-T8 PolarHBondContact O-N 2.74Å; G4-T8 PolarHBondContact O-OG1 3.27Å; G4-T8 VanDerWaalsContact O-OG1 3.05Å; T8-N10 VanDerWaalsContact C-N 3.29Å; T8-N10 PolarHBondContact O-N 3.34Å; T8-G11 WeakPolarHBondContact O-CA 3.35Å; T8-G11 PolarHBondContact O-N 3.46Å; T8-G11 VanDerWaalsContact O-N 3.09Å; T8-E12 WeakPolarHBondContact O-CG 3.34Å; T8-E12 PolarHBondContact O-N 3.28Å; T8-C135 HydrophobicContact CG2-CB 4.23Å; T8-C135 WeakPolarHBondContact OG1-CB 3.35Å; T8-Y212 HydrophobicContact CG2-CE2 4.36Å
9L96.5Very high95Very high15 Ų1545.9 Ų45.98%0.07921%0.214CC..Hα-helixtrans-64.4-32.4178.8-172.966000112.9P5 C7 K13 Y212 R215 K216P5-L9 WeakPolarHBondContact O-CB 3.43Å; P5-L9 PolarHBondContact O-N 3.24Å; C7-L9 VanDerWaalsContact C-N 3.33Å; C7-L9 PolarHBondContact O-N 3.46Å; L9-K13 VanDerWaalsContact O-CG 3.26Å; L9-K13 WeakPolarHBondContact O-CG 3.43Å; L9-K13 PolarHBondContact O-N 2.85Å; L9-K13 VanDerWaalsContact O-N 3.09Å; L9-Y212 HydrophobicContact CB-CE2 4.38Å; L9-Y212 HydrophobicContact CD1-CE2 4.35Å; L9-R215 HydrophobicContact CD2-CB 3.81Å; L9-K216 HydrophobicContact CD1-CB 4.36Å; L9-K216 HydrophobicContact CD1-CG 4.24Å
10N96.2Very high95.1Very high16 Ų1648.3 Ų48.39%0.08623%0.231CC..Hα-helixtrans-68.9-40.5173.4-72.9-20.2000111.1G6 C7 T8 K13 I14 L62 F75 I81G6-N10 PolarHBondContact O-N 2.77Å; G6-N10 PolarHBondContact O-ND2 2.89Å; C7-N10 WeakPolarHBondContact O-CA 3.24Å; C7-N10 WeakPolarHBondContact O-CB 3.27Å; C7-N10 PolarHBondContact O-N 3.11Å; T8-N10 VanDerWaalsContact C-N 3.29Å; T8-N10 PolarHBondContact O-N 3.34Å; N10-K13 PolarHBondContact O-N 2.77Å; N10-I14 WeakPolarHBondContact O-CG1 3.36Å; N10-I14 PolarHBondContact O-N 3.07Å; N10-I14 VanDerWaalsContact O-N 3.15Å; N10-L62 HydrophobicContact CB-CD1 4.34Å; N10-F75 HydrophobicContact CB-CE2 4.15Å; N10-F75 HydrophobicContact CB-CZ 3.93Å; N10-F75 WeakPolarHBondContact ND2-CZ 3.4Å; N10-I81 HydrophobicContact CB-CD1 3.77Å; N10-I81 HydrophobicContact CB-CG1 4.11Å; N10-I81 HydrophobicContact CB-CG2 4.24Å; N10-I81 VanDerWaalsContact O-CD1 3.3Å; N10-I81 WeakPolarHBondContact O-CD1 3.35Å
11G97.1Very high95.1Very high1 Ų147.6 Ų47.61%0.0124%0.238CC..Hα-helixtrans-59-48.4172.500000112.5C7 T8 K13 I14 R15C7-G11 PolarHBondContact O-N 2.74Å; T8-G11 WeakPolarHBondContact O-CA 3.35Å; T8-G11 PolarHBondContact O-N 3.46Å; T8-G11 VanDerWaalsContact O-N 3.09Å; G11-K13 VanDerWaalsContact C-N 3.32Å; G11-K13 PolarHBondContact O-N 3.17Å; G11-I14 PolarHBondContact O-N 3.2Å; G11-I14 VanDerWaalsContact O-N 3.16Å; G11-R15 WeakPolarHBondContact O-CB 3.45Å; G11-R15 PolarHBondContact O-N 2.82Å
12E96.8Very high96.2Very high61 Ų6144.6 Ų44.629%0.28522%0.223SC..Hα-helixtrans-59.1-39.3176.3-71.5175.2-165.300112.9T8 R15 S16 Y212T8-E12 WeakPolarHBondContact O-CG 3.34Å; T8-E12 PolarHBondContact O-N 3.28Å; E12-R15 PolarHBondContact O-N 3.17Å; E12-S16 WeakPolarHBondContact O-CB 3.44Å; E12-S16 PolarHBondContact O-N 3.1Å; E12-S16 PolarHBondContact O-OG 3.18Å; E12-Y212 WeakPolarHBondContact OE1-CE2 3.46Å; E12-Y212 PolarHBondContact OE1-OH 3.37Å; E12-Y212 PolarHBondContact OE2-OH 2.84Å
13K96.1Very high96.5Very high84 Ų8449.2 Ų49.237%0.36524%0.241SC..Hα-helixtrans-63.5-40.6176.1-78.2169.4-175.3169.80112.2L9 N10 G11 S16 K17 I81 I83L9-K13 VanDerWaalsContact O-CG 3.26Å; L9-K13 WeakPolarHBondContact O-CG 3.43Å; L9-K13 PolarHBondContact O-N 2.85Å; L9-K13 VanDerWaalsContact O-N 3.09Å; N10-K13 PolarHBondContact O-N 2.77Å; G11-K13 VanDerWaalsContact C-N 3.32Å; G11-K13 PolarHBondContact O-N 3.17Å; K13-S16 PolarHBondContact O-OG 3.46Å; K13-K17 WeakPolarHBondContact O-CB 3.28Å; K13-K17 WeakPolarHBondContact O-CG 3.26Å; K13-K17 PolarHBondContact O-N 3.16Å; K13-I81 HydrophobicContact CB-CD1 4.01Å; K13-I81 HydrophobicContact CD-CD1 4.34Å; K13-I83 HydrophobicContact CB-CD1 4.33Å; K13-I83 WeakPolarHBondContact O-CD1 3.47Å
14I97.1Very high96.5Very high0 Ų049.3 Ų49.30%024%0.241CC..Hα-helixtrans-67.1-48.9175.6-64.5173000109.1N10 G11 S16 K17 V18 Y52 V55 L62 M64 I81 I83 V107 F109N10-I14 WeakPolarHBondContact O-CG1 3.36Å; N10-I14 PolarHBondContact O-N 3.07Å; N10-I14 VanDerWaalsContact O-N 3.15Å; G11-I14 PolarHBondContact O-N 3.2Å; G11-I14 VanDerWaalsContact O-N 3.16Å; I14-S16 VanDerWaalsContact C-N 3.28Å; I14-S16 PolarHBondContact O-N 3.2Å; I14-K17 PolarHBondContact O-N 3Å; I14-V18 HydrophobicContact CG2-CB 4.16Å; I14-V18 HydrophobicContact CG2-CG2 4.06Å; I14-V18 WeakPolarHBondContact O-CB 3.45Å; I14-V18 PolarHBondContact O-N 3.3Å; I14-Y52 WeakPolarHBondContact CG2-OH 3.36Å; I14-V55 HydrophobicContact CB-CG1 4.06Å; I14-V55 HydrophobicContact CG2-CB 4.17Å; I14-V55 HydrophobicContact CG2-CG1 3.87Å; I14-V55 HydrophobicContact CG2-CG2 4.4Å; I14-L62 HydrophobicContact CD1-CD1 4.12Å; I14-L62 HydrophobicContact CD1-CD2 4.33Å; I14-M64 HydrophobicContact CD1-SD 4.27Å; I14-M64 HydrophobicContact CG2-CE 4.18Å; I14-I81 HydrophobicContact CD1-CD1 4.17Å; I14-I81 HydrophobicContact CG1-CD1 3.81Å; I14-I83 HydrophobicContact CG1-CD1 4.08Å; I14-V107 HydrophobicContact CD1-CG1 4.11Å; I14-V107 HydrophobicContact CG1-CG1 4.37Å; I14-F109 HydrophobicContact CD1-CE1 4.17Å; I14-F109 HydrophobicContact CD1-CZ 3.94Å
15R96.6Very high96.3Very high146 Ų14655.2 Ų55.255%0.55127%0.267SS*.Hα-helixtrans-57.2-39.3-179.8-167.5-179.5-63172.6-2.3113.1G11 E12 V55G11-R15 WeakPolarHBondContact O-CB 3.45Å; G11-R15 PolarHBondContact O-N 2.82Å; E12-R15 PolarHBondContact O-N 3.17Å; R15-V55 HydrophobicContact CB-CG1 3.76Å; R15-V55 HydrophobicContact CG-CG1 4.47Å; R15-V55 PolarHBondContact NE-O 2.84Å; R15-V55 PolarHBondContact NH2-O 2.88Å
16S96.1Very high96Very high91 Ų9157.7 Ų57.764%0.63628%0.278SS*.Hα-helixtrans-80.4-25.4-178.353.70000114.4E12 K13 I14E12-S16 WeakPolarHBondContact O-CB 3.44Å; E12-S16 PolarHBondContact O-N 3.1Å; E12-S16 PolarHBondContact O-OG 3.18Å; K13-S16 PolarHBondContact O-OG 3.46Å; I14-S16 VanDerWaalsContact C-N 3.28Å; I14-S16 PolarHBondContact O-N 3.2Å
17K95.8Very high95.8Very high135 Ų13558 Ų5859%0.58728%0.279SS*.Hα-helixtrans-109.7-30-172.8-65.4-172.1176-1690114.3K13 I14 I83K13-K17 WeakPolarHBondContact O-CB 3.28Å; K13-K17 WeakPolarHBondContact O-CG 3.26Å; K13-K17 PolarHBondContact O-N 3.16Å; I14-K17 PolarHBondContact O-N 3Å; K17-I83 HydrophobicContact CB-CD1 4.07Å; K17-I83 HydrophobicContact CB-CG2 4.35Å; K17-I83 HydrophobicContact CD-CD1 4.15Å
18V96.4Very high95.3Very high4 Ų462.6 Ų62.62%0.02430%0.299CS..SBendtrans-101.7113-175.9-175.30000108.8I14 Y52 I83 L102 D105 V107I14-V18 HydrophobicContact CG2-CB 4.16Å; I14-V18 HydrophobicContact CG2-CG2 4.06Å; I14-V18 WeakPolarHBondContact O-CB 3.45Å; I14-V18 PolarHBondContact O-N 3.3Å; V18-Y52 HydrophobicContact CB-CE1 4.18Å; V18-Y52 HydrophobicContact CG1-CD1 3.84Å; V18-Y52 HydrophobicContact CG1-CE1 3.66Å; V18-I83 HydrophobicContact CG2-CD1 4.29Å; V18-I83 HydrophobicContact CG2-CG2 4.05Å; V18-L102 HydrophobicContact CG1-CD1 3.36Å; V18-D105 HydrophobicContact CG1-CB 4.25Å; V18-D105 HydrophobicContact CG2-CB 4.36Å; V18-V107 HydrophobicContact CG2-CG2 3.73Å
19R94.8Very high94.6Very high198 Ų19863 Ų6375%0.74731%0.305SS*.  trans-70.1134.7178.9-65.1-179.4179.5-177.3-1.3110.5Q22 Y52R19-Q22 WeakPolarHBondContact O-CG 3.32Å; R19-Q22 PolarHBondContact O-NE2 3.09Å; R19-Y52 WeakPolarHBondContact O-CD1 3.43Å
20T96.1Very high93.8Very high92 Ų9265.4 Ų65.456%0.56432%0.321SS*.THydrogen-bonded Turntrans-62.6156.2168.255.30000109.8Y52 T53T20-Y52 WeakPolarHBondContact CA-O 3.31Å; T20-Y52 HydrophobicContact CG2-CD1 4.48Å; T20-Y52 HydrophobicContact CG2-CE1 4.12Å; T20-T53 VanDerWaalsContact CG2-O 3.27Å; T20-T53 WeakPolarHBondContact CG2-O 3.43Å
21G95.8Very high92.7Very high35 Ų3567.8 Ų67.836%0.36133%0.333SS..THydrogen-bonded Turntrans93.5-9.5179.700000115.3Q51 Y52G21-Q51 VanDerWaalsContact C-CG 3.43Å; G21-Q51 VanDerWaalsContact CA-CG 3.46Å; G21-Q51 VanDerWaalsContact O-CG 3.31Å; G21-Q51 WeakPolarHBondContact O-CG 3.4Å; G21-Q51 PolarHBondContact O-NE2 2.82Å; G21-Y52 PolarHBondContact N-O 3.13Å
22Q97Very high90.9Very high8 Ų868.8 Ų68.84%0.03734%0.339CS..  trans-72.9142.6177.1-65-179.761.400111.9R19 Q51 Y52 L102 D105R19-Q22 WeakPolarHBondContact O-CG 3.32Å; R19-Q22 PolarHBondContact O-NE2 3.09Å; Q22-Q51 CarbonylContact O-C 3.57Å; Q22-Q51 WeakPolarHBondContact O-CA 3.42Å; Q22-Y52 PolarHBondContact O-N 2.81Å; Q22-L102 HydrophobicContact CB-CB 3.89Å; Q22-L102 HydrophobicContact CB-CD1 4.41Å; Q22-D105 PolarHBondContact NE2-OD2 3.18Å
23K96.5Very high89Confident122 Ų12268.4 Ų68.453%0.5335%0.346SS..BIsolated β-bridgetrans-89.8141.7177.3-65.5-174.8179.9-177.50110.4K25 C50 L102 S103K23-K25 PolarHBondContact O-N 3.37Å; K23-C50 WeakPolarHBondContact CA-O 3.46Å; K23-L102 CarbonylContact O-C 3.49Å; K23-L102 VanDerWaalsContact O-C 3.28Å; K23-L102 VanDerWaalsContact O-CA 3.26Å; K23-L102 WeakPolarHBondContact O-CA 3.22Å; K23-S103 PolarHBondContact N-OG 2.98Å; K23-S103 VanDerWaalsContact N-OG 3.13Å; K23-S103 PolarHBondContact O-N 3.43Å
24V95.9Very high86.6Confident4 Ų469.6 Ų69.62%0.02437%0.365CS..  trans-69115171.3179.30000108.8V27 F47 G49 C50 F66 I100 L102V24-V27 HydrophobicContact CG1-CG2 3.55Å; V24-F47 VanDerWaalsContact CB-O 3.24Å; V24-F47 WeakPolarHBondContact CB-O 3.42Å; V24-G49 PolarHBondContact O-N 2.77Å; V24-C50 PolarHBondContact N-O 3.26Å; V24-F66 HydrophobicContact CG2-CD1 3.58Å; V24-F66 HydrophobicContact CG2-CE1 3.38Å; V24-F66 HydrophobicContact CG2-CZ 4.37Å; V24-I100 HydrophobicContact CG1-CG2 4.21Å; V24-I100 HydrophobicContact CG2-CG2 4.22Å; V24-L102 HydrophobicContact CB-CD2 4.5Å; V24-L102 HydrophobicContact CG2-CD2 3.78Å
25K94.2Very high84.3Confident124 Ų12471.2 Ų71.254%0.53938%0.378SS..  trans-85.6-35.8174.6-72.9-178170.6163.30111.9K23 R101 S103K23-K25 PolarHBondContact O-N 3.37Å; K25-R101 HydrophobicContact CB-CG 4.5Å; K25-R101 PolarHBondContact N-O 2.56Å; K25-S103 PolarHBondContact NZ-O 3.41Å
26E90.9Very high81.7Confident52 Ų5272.8 Ų72.824%0.24339%0.389CS..EExtended strand (participates in β ladder)trans-160.8147.4-175.8-172.2172.4-142.900111.5K28 R101E26-K28 HydrophobicContact CG-CD 4.13Å; E26-K28 HydrophobicContact CG-CG 4.11Å; E26-K28 WeakPolarHBondContact OE1-CE 3.27Å; E26-K28 IonicContact OE1-NZ 2.73Å; E26-K28 PolarHBondContact OE1-NZ 3.26Å; E26-K28 WeakPolarHBondContact OE2-CE 3.38Å; E26-K28 IonicContact OE2-NZ 2.77Å; E26-K28 PolarHBondContact OE2-NZ 2.83Å; E26-R101 HydrophobicContact CB-CB 4.12Å; E26-R101 PolarHBondContact N-O 2.91Å; E26-R101 PolarHBondContact O-N 2.78Å; E26-R101 IonicContact OE2-CZ 3.09Å; E26-R101 IonicContact OE2-NE 3.57Å; E26-R101 PolarHBondContact OE2-NE 3.03Å; E26-R101 IonicContact OE2-NH1 2.66Å; E26-R101 PolarHBondContact OE2-NH1 2.8Å; E26-R101 IonicContact OE2-NH2 2.82Å; E26-R101 PolarHBondContact OE2-NH2 3.2Å; E26-R101 VanDerWaalsContact OE2-NH2 3.11Å
27V90.4Very high79.2Confident17 Ų1775.8 Ų75.810%0.10340%0.398CS..EExtended strand (participates in β ladder)trans-127.2127171.7-172.20000109.6V24 T32 F44 L98 E99V24-V27 HydrophobicContact CG1-CG2 3.55Å; V27-T32 HydrophobicContact CG1-CG2 4.3Å; V27-F44 HydrophobicContact CB-CB 4.44Å; V27-F44 HydrophobicContact CG1-CB 3.91Å; V27-L98 HydrophobicContact CG1-CD1 3.42Å; V27-L98 VanDerWaalsContact CG1-CD1 3.42Å; V27-L98 HydrophobicContact CG1-CG 4.21Å; V27-E99 CarbonylContact C-O 3.47Å; V27-E99 WeakPolarHBondContact CA-O 3.33Å
28K88.3Confident76.4Confident96 Ų9675.5 Ų75.542%0.41740%0.403SS..EExtended strand (participates in β ladder)trans-134.9165.8-176.8-79.9167.9162.7155.30110.6E26 L98 E99E26-K28 HydrophobicContact CG-CD 4.13Å; E26-K28 HydrophobicContact CG-CG 4.11Å; E26-K28 WeakPolarHBondContact OE1-CE 3.27Å; E26-K28 IonicContact OE1-NZ 2.73Å; E26-K28 PolarHBondContact OE1-NZ 3.26Å; E26-K28 WeakPolarHBondContact OE2-CE 3.38Å; E26-K28 IonicContact OE2-NZ 2.77Å; E26-K28 PolarHBondContact OE2-NZ 2.83Å; K28-L98 CarbonylContact O-C 3.59Å; K28-L98 WeakPolarHBondContact O-CA 3.4Å; K28-E99 HydrophobicContact CB-CB 4.45Å; K28-E99 PolarHBondContact N-O 2.93Å; K28-E99 PolarHBondContact O-N 2.88Å
29G81.4Confident73.8Confident21 Ų2182.5 Ų82.522%0.21645%0.446CS..SBendtrans149.1175.2173.400000113.4L31 T32 A33 A96G29-L31 PolarHBondContact O-N 3.22Å; G29-T32 PolarHBondContact N-OG1 2.94Å; G29-T32 PolarHBondContact O-N 3.36Å; G29-T32 PolarHBondContact O-OG1 2.69Å; G29-A33 PolarHBondContact O-N 2.74Å; G29-A96 WeakPolarHBondContact CA-O 3.42Å
30T80.4Confident71.4Confident67 Ų6779.8 Ų79.841%0.41144%0.442SS..Hα-helixtrans-64.3-34.1174.555.30000111.8T32 A33 S34 A95 A96 A97T30-T32 VanDerWaalsContact C-N 3.25Å; T30-T32 PolarHBondContact O-N 2.76Å; T30-A33 PolarHBondContact O-N 2.75Å; T30-A33 VanDerWaalsContact O-N 3.1Å; T30-S34 PolarHBondContact O-N 3.32Å; T30-S34 VanDerWaalsContact O-N 3.17Å; T30-A95 HydrophobicContact CG2-CB 3.68Å; T30-A96 PolarHBondContact N-O 2.84Å; T30-A97 PolarHBondContact N-O 3.19Å
31L72.3Confident69.3Low66 Ų6681.3 Ų81.335%0.34645%0.451SS..Hα-helixtrans-66.1-28.1175.8-65.1175.1000112.5G29 F44 A97 V114G29-L31 PolarHBondContact O-N 3.22Å; L31-F44 HydrophobicContact CB-CE2 4.36Å; L31-A97 WeakPolarHBondContact CB-O 3.3Å; L31-A97 HydrophobicContact CD1-CB 4.32Å; L31-A97 WeakPolarHBondContact CG-O 3.25Å; L31-A97 PolarHBondContact N-O 2.9Å; L31-V114 HydrophobicContact CD1-CB 4Å; L31-V114 HydrophobicContact CD1-CG2 3.98Å
32T60.6Low67.9Low22 Ų2281.8 Ų81.814%0.13545%0.445CS..Hα-helixtrans-84.2-16.2174.467.70000112.8V27 G29 T30 N42 F44 L98V27-T32 HydrophobicContact CG1-CG2 4.3Å; G29-T32 PolarHBondContact N-OG1 2.94Å; G29-T32 PolarHBondContact O-N 3.36Å; G29-T32 PolarHBondContact O-OG1 2.69Å; T30-T32 VanDerWaalsContact C-N 3.25Å; T30-T32 PolarHBondContact O-N 2.76Å; T32-N42 VanDerWaalsContact CB-ND2 3.34Å; T32-N42 WeakPolarHBondContact CB-ND2 3.22Å; T32-F44 HydrophobicContact CG2-CB 4.3Å; T32-F44 HydrophobicContact CG2-CD2 4.03Å; T32-F44 HydrophobicContact CG2-CG 4.45Å; T32-L98 HydrophobicContact CG2-CD1 4.21Å
33A55.5Low67Low52 Ų5285.4 Ų85.443%0.4347%0.468SS..Hα-helixtrans-90.7-31.5-177.400000113.5G29 T30 A35 K36G29-A33 PolarHBondContact O-N 2.74Å; T30-A33 PolarHBondContact O-N 2.75Å; T30-A33 VanDerWaalsContact O-N 3.1Å; A33-A35 PolarHBondContact O-N 3.44Å; A33-K36 WeakPolarHBondContact O-CB 3.44Å; A33-K36 WeakPolarHBondContact O-CG 3.24Å; A33-K36 PolarHBondContact O-N 3.32Å
34S47.5Very low66.3Low110 Ų11080.8 Ų80.877%0.76945%0.448SS*.G310 helixtrans-65-17.9176.2-88.70000114.1T30 K36T30-S34 PolarHBondContact O-N 3.32Å; T30-S34 VanDerWaalsContact O-N 3.17Å; S34-K36 PolarHBondContact O-N 3.24Å
35A47Very low65.5Low33 Ų3386.3 Ų86.327%0.27347%0.473SS..G310 helixtrans-73-1.6175.500000113.7A33 N37A33-A35 PolarHBondContact O-N 3.44Å; A35-N37 PolarHBondContact O-N 2.9Å
36K42.6Very low65.1Low180 Ų18082.6 Ų82.678%0.78346%0.463SS*.G310 helixtrans-72.6-9.2-178.2-75.1-171.8174.6-171.50115.3A33 S34A33-K36 WeakPolarHBondContact O-CB 3.44Å; A33-K36 WeakPolarHBondContact O-CG 3.24Å; A33-K36 PolarHBondContact O-N 3.32Å; S34-K36 PolarHBondContact O-N 3.24Å
37N42.8Very low65Low153 Ų15380.2 Ų80.282%0.81845%0.452SS*.G310 helixtrans-107.12.1-177.3-77.52.1000115.1A35A35-N37 PolarHBondContact O-N 2.9Å
38N39Very low65Low129 Ų12981.5 Ų81.569%0.6946%0.461SS*.SBendtrans-138.4148168.2-86.6-21.2000108.1E40N38-E40 PolarHBondContact O-N 2.68Å
39T40.2Very low65.1Low152 Ų15279.1 Ų79.193%0.93347%0.465SS*.SBendtrans-60.721.4-178.140.30000115.9T41T39-T41 PolarHBondContact O-N 3.13Å
40E44.1Very low65.7Low141 Ų14180 Ų8066%0.65947%0.466SS*.  trans-86.5106.4173.9-72.9-175.3166.900109.9N38 N42N38-E40 PolarHBondContact O-N 2.68Å; E40-N42 PolarHBondContact O-N 3.22Å
41T52.7Low66.5Low124 Ų12481.5 Ų81.576%0.76147%0.469SS*.  trans-41.3123.7164.9-40.60000109.4T39 V43T39-T41 PolarHBondContact O-N 3.13Å; T41-V43 PolarHBondContact O-N 3.09Å
42N67.3Low67.7Low44 Ų4478.5 Ų78.524%0.23545%0.453CS..  trans-45.3104.4179.91749.2000110.5T32 E40 F44 H45T32-N42 VanDerWaalsContact CB-ND2 3.34Å; T32-N42 WeakPolarHBondContact CB-ND2 3.22Å; E40-N42 PolarHBondContact O-N 3.22Å; N42-F44 PolarHBondContact O-N 3.14Å; N42-F44 PolarHBondContact OD1-N 2.78Å; N42-H45 VanDerWaalsContact O-CB 3.24Å; N42-H45 WeakPolarHBondContact O-CB 3.47Å; N42-H45 PolarHBondContact O-N 3.3Å
43V77.4Confident69.5Low84 Ų8480.7 Ų80.751%0.50947%0.466SS..G310 helixtrans-60-24.5-168.1-166.40000111.5T41 H45 S46 I116T41-V43 PolarHBondContact O-N 3.09Å; V43-H45 VanDerWaalsContact C-N 3.32Å; V43-H45 PolarHBondContact O-N 2.82Å; V43-S46 VanDerWaalsContact O-CB 3.22Å; V43-S46 WeakPolarHBondContact O-CB 3.19Å; V43-S46 PolarHBondContact O-N 2.98Å; V43-S46 PolarHBondContact O-OG 3.47Å; V43-I116 HydrophobicContact CB-CD1 4.06Å; V43-I116 HydrophobicContact CG1-CD1 3.54Å
44F81.4Confident71.5Confident25 Ų2578.9 Ų78.911%0.1145%0.453CS..G310 helixtrans-74.4-17.1176.7-59.7-76000114.2V27 L31 T32 N42 S46 F47 L71 L98 V114 I116V27-F44 HydrophobicContact CB-CB 4.44Å; V27-F44 HydrophobicContact CG1-CB 3.91Å; L31-F44 HydrophobicContact CB-CE2 4.36Å; T32-F44 HydrophobicContact CG2-CB 4.3Å; T32-F44 HydrophobicContact CG2-CD2 4.03Å; T32-F44 HydrophobicContact CG2-CG 4.45Å; N42-F44 PolarHBondContact O-N 3.14Å; N42-F44 PolarHBondContact OD1-N 2.78Å; F44-S46 PolarHBondContact O-N 2.95Å; F44-F47 PolarHBondContact O-N 3.39Å; F44-F47 VanDerWaalsContact O-N 3.16Å; F44-L71 HydrophobicContact CD1-CD2 4.01Å; F44-L71 HydrophobicContact CE1-CD2 4.01Å; F44-L98 HydrophobicContact CD1-CD1 4.42Å; F44-L98 HydrophobicContact CG-CD1 4.42Å; F44-V114 HydrophobicContact CE1-CG1 4.02Å; F44-I116 HydrophobicContact CD1-CD1 3.92Å; F44-I116 HydrophobicContact CD1-CG1 4.1Å; F44-I116 HydrophobicContact CE1-CD1 3.99Å; F44-I116 HydrophobicContact CE1-CG1 3.82Å
45H79.9Confident73.9Confident120 Ų12074 Ų7456%0.55642%0.418SS*.G310 helixtrans-64-19.9171.6-165.7-78.9000111.7N42 V43 F47 S48N42-H45 VanDerWaalsContact O-CB 3.24Å; N42-H45 WeakPolarHBondContact O-CB 3.47Å; N42-H45 PolarHBondContact O-N 3.3Å; V43-H45 VanDerWaalsContact C-N 3.32Å; V43-H45 PolarHBondContact O-N 2.82Å; H45-F47 PolarHBondContact O-N 3.01Å; H45-F47 VanDerWaalsContact O-N 3.09Å; H45-S48 VanDerWaalsContact O-CB 3.27Å; H45-S48 WeakPolarHBondContact O-CB 3.24Å; H45-S48 PolarHBondContact O-N 2.74Å; H45-S48 PolarHBondContact O-OG 2.7Å
46S84.8Confident76.3Confident46 Ų4675.2 Ų75.232%0.32242%0.419SS..G310 helixtrans-65.5-8.2175.479.10000114.1V43 F44 R69V43-S46 VanDerWaalsContact O-CB 3.22Å; V43-S46 WeakPolarHBondContact O-CB 3.19Å; V43-S46 PolarHBondContact O-N 2.98Å; V43-S46 PolarHBondContact O-OG 3.47Å; F44-S46 PolarHBondContact O-N 2.95Å; S46-R69 PolarHBondContact O-NH1 3.38Å; S46-R69 PolarHBondContact OG-NH1 2.94Å; S46-R69 VanDerWaalsContact OG-NH1 3.13Å
47F89.1Confident79Confident2 Ų267.8 Ų67.81%0.00939%0.388CS..G310 helixtrans-92.2-11.2171.7-70.6-94.9000113.3V24 F44 H45 G49 C50 F66 R69 L71 I116V24-F47 VanDerWaalsContact CB-O 3.24Å; V24-F47 WeakPolarHBondContact CB-O 3.42Å; F44-F47 PolarHBondContact O-N 3.39Å; F44-F47 VanDerWaalsContact O-N 3.16Å; H45-F47 PolarHBondContact O-N 3.01Å; H45-F47 VanDerWaalsContact O-N 3.09Å; F47-G49 PolarHBondContact O-N 2.76Å; F47-C50 WeakPolarHBondContact O-CB 3.27Å; F47-C50 PolarHBondContact O-N 2.91Å; F47-F66 HydrophobicContact CD1-CB 3.68Å; F47-F66 HydrophobicContact CD1-CD1 4.42Å; F47-F66 AromaticContact CD1-CD2 3.61Å; F47-F66 HydrophobicContact CD1-CD2 3.61Å; F47-F66 HydrophobicContact CD1-CE2 4.35Å; F47-F66 AromaticContact CD1-CG 3.65Å; F47-F66 HydrophobicContact CD1-CG 3.65Å; F47-F66 HydrophobicContact CE1-CB 3.91Å; F47-F66 AromaticContact CE1-CD2 3.61Å; F47-F66 HydrophobicContact CE1-CD2 3.61Å; F47-F66 HydrophobicContact CE1-CE2 4.45Å; F47-F66 HydrophobicContact CE1-CG 4Å; F47-R69 HydrophobicContact CE1-CB 3.68Å; F47-R69 HydrophobicContact CZ-CB 3.82Å; F47-L71 HydrophobicContact CD2-CD2 4.37Å; F47-L71 HydrophobicContact CE1-CD2 4.08Å; F47-L71 HydrophobicContact CE1-CG 4Å; F47-L71 HydrophobicContact CE2-CD2 3.67Å; F47-L71 HydrophobicContact CE2-CG 4.45Å; F47-L71 HydrophobicContact CZ-CD2 3.48Å; F47-L71 VanDerWaalsContact CZ-CD2 3.48Å; F47-L71 HydrophobicContact CZ-CG 3.91Å; F47-I116 HydrophobicContact CE2-CB 4.46Å; F47-I116 HydrophobicContact CE2-CD1 3.7Å; F47-I116 HydrophobicContact CE2-CG1 3.68Å; F47-I116 HydrophobicContact CE2-CG2 4.02Å; F47-I116 HydrophobicContact CZ-CG1 4.08Å; F47-I116 HydrophobicContact CZ-CG2 3.87Å
48S90.7Very high81.6Confident44 Ų4460.6 Ų60.631%0.30835%0.35SS..THydrogen-bonded Turntrans-57.1126.2179.4-66.70000110.6H45 C50H45-S48 VanDerWaalsContact O-CB 3.27Å; H45-S48 WeakPolarHBondContact O-CB 3.24Å; H45-S48 PolarHBondContact O-N 2.74Å; H45-S48 PolarHBondContact O-OG 2.7Å; S48-C50 PolarHBondContact O-N 3.36Å
49G91.2Very high84.4Confident47 Ų4754.5 Ų54.549%0.48532%0.317SS..THydrogen-bonded Turntrans82.6-15.7-175.900000115.2V24 F47V24-G49 PolarHBondContact O-N 2.77Å; F47-G49 PolarHBondContact O-N 2.76Å
50C94.3Very high87.1Confident38 Ų3848.9 Ų48.926%0.25728%0.28SS..PPolyproline II helixtrans-65147175.4-61.50000110.9K23 V24 F47 S48 F66K23-C50 WeakPolarHBondContact CA-O 3.46Å; V24-C50 PolarHBondContact N-O 3.26Å; F47-C50 WeakPolarHBondContact O-CB 3.27Å; F47-C50 PolarHBondContact O-N 2.91Å; S48-C50 PolarHBondContact O-N 3.36Å; C50-F66 HydrophobicContact CB-CB 4.01Å
51Q96.6Very high89.7Confident100 Ų10043.2 Ų43.247%0.46725%0.253SS..BIsolated β-bridgetrans-90.5129.4-178.7-168.3172.543.100110.4G21 Q22 T53 F66G21-Q51 VanDerWaalsContact C-CG 3.43Å; G21-Q51 VanDerWaalsContact CA-CG 3.46Å; G21-Q51 VanDerWaalsContact O-CG 3.31Å; G21-Q51 WeakPolarHBondContact O-CG 3.4Å; G21-Q51 PolarHBondContact O-NE2 2.82Å; Q22-Q51 CarbonylContact O-C 3.57Å; Q22-Q51 WeakPolarHBondContact O-CA 3.42Å; Q51-T53 PolarHBondContact O-N 2.86Å; Q51-F66 VanDerWaalsContact O-CA 3.23Å; Q51-F66 WeakPolarHBondContact O-CA 3.47Å
52Y97.8Very high91.8Very high2 Ų237.3 Ų37.31%0.00822%0.217CC..PPolyproline II helixtrans-68.7119.3171.4170-114.8000110.1I14 V18 R19 T20 G21 Q22 G54 V55 M64 Y65 F66 L102I14-Y52 WeakPolarHBondContact CG2-OH 3.36Å; V18-Y52 HydrophobicContact CB-CE1 4.18Å; V18-Y52 HydrophobicContact CG1-CD1 3.84Å; V18-Y52 HydrophobicContact CG1-CE1 3.66Å; R19-Y52 WeakPolarHBondContact O-CD1 3.43Å; T20-Y52 WeakPolarHBondContact CA-O 3.31Å; T20-Y52 HydrophobicContact CG2-CD1 4.48Å; T20-Y52 HydrophobicContact CG2-CE1 4.12Å; G21-Y52 PolarHBondContact N-O 3.13Å; Q22-Y52 PolarHBondContact O-N 2.81Å; Y52-G54 VanDerWaalsContact CE2-C 3.45Å; Y52-G54 WeakPolarHBondContact CE2-O 3.3Å; Y52-V55 WeakPolarHBondContact OH-CB 3.34Å; Y52-V55 WeakPolarHBondContact OH-CG1 3.48Å; Y52-V55 PolarHBondContact OH-N 2.85Å; Y52-M64 HydrophobicContact CD2-CE 3.91Å; Y52-M64 HydrophobicContact CE2-CB 4.49Å; Y52-M64 HydrophobicContact CE2-CE 3.6Å; Y52-Y65 WeakPolarHBondContact CA-O 3.41Å; Y52-Y65 WeakPolarHBondContact CD2-O 3.22Å; Y52-F66 HydrophobicContact CD2-CE1 4.11Å; Y52-F66 HydrophobicContact CD2-CZ 4.19Å; Y52-F66 HydrophobicContact CG-CE1 4.43Å; Y52-L102 HydrophobicContact CD1-CD1 4.47Å; Y52-L102 HydrophobicContact CG-CD1 4.46Å
53T97.3Very high93.3Very high68 Ų6835.3 Ų35.342%0.41721%0.206SC..  trans-106.3-16.8-174.550.90000113.8T20 Q51 Y65T20-T53 VanDerWaalsContact CG2-O 3.27Å; T20-T53 WeakPolarHBondContact CG2-O 3.43Å; Q51-T53 PolarHBondContact O-N 2.86Å; T53-Y65 PolarHBondContact N-O 2.82Å; T53-Y65 WeakPolarHBondContact OG1-CB 3.28Å; T53-Y65 PolarHBondContact OG1-O 3.41Å
54G97.2Very high94.3Very high14 Ų1431.3 Ų31.314%0.14418%0.182CC..EExtended strand (participates in β ladder)trans159.1-179.8176.400000114.1Y52 Y65Y52-G54 VanDerWaalsContact CE2-C 3.45Å; Y52-G54 WeakPolarHBondContact CE2-O 3.3Å; G54-Y65 PolarHBondContact O-N 3.2Å
55V98.1Very high95.1Very high7 Ų730.5 Ų30.54%0.04218%0.178CC..EExtended strand (participates in β ladder)trans-140.5134.717965.30000111.4I14 R15 Y52 L62 F63 M64I14-V55 HydrophobicContact CB-CG1 4.06Å; I14-V55 HydrophobicContact CG2-CB 4.17Å; I14-V55 HydrophobicContact CG2-CG1 3.87Å; I14-V55 HydrophobicContact CG2-CG2 4.4Å; R15-V55 HydrophobicContact CB-CG1 3.76Å; R15-V55 HydrophobicContact CG-CG1 4.47Å; R15-V55 PolarHBondContact NE-O 2.84Å; R15-V55 PolarHBondContact NH2-O 2.88Å; Y52-V55 WeakPolarHBondContact OH-CB 3.34Å; Y52-V55 WeakPolarHBondContact OH-CG1 3.48Å; Y52-V55 PolarHBondContact OH-N 2.85Å; V55-L62 HydrophobicContact CG2-CD1 4.31Å; V55-L62 HydrophobicContact CG2-CD2 3.68Å; V55-L62 HydrophobicContact CG2-CG 3.86Å; V55-F63 VanDerWaalsContact CA-O 3.24Å; V55-F63 WeakPolarHBondContact CA-O 3.45Å; V55-F63 WeakPolarHBondContact CG2-O 3.44Å; V55-M64 HydrophobicContact CG2-CG 4.08Å
56E98.1Very high95.9Very high60 Ų6025 Ų2528%0.2815%0.153SC..EExtended strand (participates in β ladder)trans-129163.9174-71.7-175.3131.700111.1L62 F63 Y65 V126E56-L62 CarbonylContact O-C 3.54Å; E56-L62 WeakPolarHBondContact O-CA 3.45Å; E56-F63 PolarHBondContact N-O 2.8Å; E56-F63 PolarHBondContact O-N 3.31Å; E56-Y65 HydrophobicContact CB-CE2 3.99Å; E56-Y65 HydrophobicContact CG-CE2 3.79Å; E56-Y65 VanDerWaalsContact OE2-CE2 3.28Å; E56-Y65 WeakPolarHBondContact OE2-CE2 3.45Å; E56-Y65 PolarHBondContact OE2-OH 3.29Å; E56-V126 HydrophobicContact CB-CG2 4.36Å
57T98.3Very high96.3Very high23 Ų2324.8 Ų24.814%0.14116%0.158CC..EExtended strand (participates in β ladder)trans-135.8142.9176.555.60000109.2E61 L62T57-E61 CarbonylContact C-O 3.46Å; T57-E61 VanDerWaalsContact CA-O 3.25Å; T57-E61 WeakPolarHBondContact CA-O 2.98Å; T57-L62 HydrophobicContact CG2-CB 4.15Å; T57-L62 HydrophobicContact CG2-CD1 4.14Å; T57-L62 HydrophobicContact CG2-CG 4.02Å
58L98.3Very high96.5Very high3 Ų331.9 Ų31.92%0.01620%0.195CC..EExtended strand (participates in β ladder)trans-138.1109.9172.8-17663000109K60 E61 F63 K125 V126 M129 D133L58-K60 PolarHBondContact O-N 2.8Å; L58-E61 PolarHBondContact N-O 3.14Å; L58-E61 WeakPolarHBondContact O-CB 3.38Å; L58-E61 PolarHBondContact O-N 2.99Å; L58-F63 HydrophobicContact CB-CE2 3.8Å; L58-K125 HydrophobicContact CD2-CD 4.09Å; L58-K125 HydrophobicContact CD2-CG 3.72Å; L58-V126 HydrophobicContact CB-CG2 4.2Å; L58-V126 HydrophobicContact CD2-CG2 4.41Å; L58-M129 HydrophobicContact CD1-CB 3.9Å; L58-M129 HydrophobicContact CD2-CB 4.2Å; L58-M129 HydrophobicContact CD2-CE 3.35Å; L58-M129 HydrophobicContact CG-CE 4.13Å; L58-D133 WeakPolarHBondContact CA-OD2 3.36Å; L58-D133 HydrophobicContact CD1-CB 4.11Å
59G97.6Very high96.7Very high0 Ų035 Ų350%020%0.2CC..THydrogen-bonded Turntrans54.6-111.6-172.800000111.8G4 C7 D133 P167G4-G59 WeakPolarHBondContact CA-O 3.27Å; C7-G59 WeakPolarHBondContact CB-O 3.28Å; G59-D133 PolarHBondContact N-OD2 3.34Å; G59-P167 VanDerWaalsContact CA-C 3.47Å
60K96.8Very high97Very high35 Ų3532.7 Ų32.715%0.15218%0.177CC..THydrogen-bonded Turntrans-998.6-179.3-57-174.8-166.8116.20114.1C7 L58 Q163 G168 V169C7-K60 VanDerWaalsContact SG-C 3.58Å; L58-K60 PolarHBondContact O-N 2.8Å; K60-Q163 VanDerWaalsContact NZ-NE2 3.13Å; K60-G168 WeakPolarHBondContact CE-O 3.17Å; K60-V169 WeakPolarHBondContact CE-O 3.48Å; K60-V169 PolarHBondContact NZ-O 2.81Å
61E97.8Very high97.2Very high21 Ų2131.1 Ų31.110%0.09817%0.166CC..EExtended strand (participates in β ladder)trans-105.6141.4178.9-56.5-178.210700109.8C7 T57 L58 F63 R72 K125C7-E61 VanDerWaalsContact SG-C 3.53Å; C7-E61 PolarHBondContact SG-O 2.74Å; C7-E61 VanDerWaalsContact SG-O 3.39Å; T57-E61 CarbonylContact C-O 3.46Å; T57-E61 VanDerWaalsContact CA-O 3.25Å; T57-E61 WeakPolarHBondContact CA-O 2.98Å; L58-E61 PolarHBondContact N-O 3.14Å; L58-E61 WeakPolarHBondContact O-CB 3.38Å; L58-E61 PolarHBondContact O-N 2.99Å; E61-F63 HydrophobicContact CB-CE1 4.27Å; E61-F63 HydrophobicContact CB-CE2 4.09Å; E61-F63 HydrophobicContact CB-CZ 3.71Å; E61-R72 IonicContact OE1-CZ 3.21Å; E61-R72 IonicContact OE1-NE 2.99Å; E61-R72 PolarHBondContact OE1-NE 3.42Å; E61-R72 IonicContact OE1-NH2 2.79Å; E61-R72 PolarHBondContact OE1-NH2 2.87Å; E61-K125 IonicContact OE1-NZ 3.67Å; E61-K125 IonicContact OE2-NZ 3.97Å; E61-K125 PolarHBondContact OE2-NZ 3.35Å
62L98.4Very high97.2Very high0 Ų028.2 Ų28.20%015%0.15CC..EExtended strand (participates in β ladder)trans-121.3131.2172.5-177.1154000108.1N10 I14 V55 E56 T57 M64 I73 F75 F109N10-L62 HydrophobicContact CB-CD1 4.34Å; I14-L62 HydrophobicContact CD1-CD1 4.12Å; I14-L62 HydrophobicContact CD1-CD2 4.33Å; V55-L62 HydrophobicContact CG2-CD1 4.31Å; V55-L62 HydrophobicContact CG2-CD2 3.68Å; V55-L62 HydrophobicContact CG2-CG 3.86Å; E56-L62 CarbonylContact O-C 3.54Å; E56-L62 WeakPolarHBondContact O-CA 3.45Å; T57-L62 HydrophobicContact CG2-CB 4.15Å; T57-L62 HydrophobicContact CG2-CD1 4.14Å; T57-L62 HydrophobicContact CG2-CG 4.02Å; L62-M64 HydrophobicContact CD2-CG 3.65Å; L62-I73 HydrophobicContact CB-CB 4.38Å; L62-I73 HydrophobicContact CD2-CB 4.44Å; L62-I73 HydrophobicContact CD2-CD1 3.61Å; L62-I73 PolarHBondContact N-O 3.49Å; L62-I73 PolarHBondContact O-N 3.23Å; L62-F75 HydrophobicContact CB-CE2 4.2Å; L62-F75 HydrophobicContact CD1-CE2 4.08Å; L62-F75 HydrophobicContact CD1-CZ 4.15Å; L62-F109 HydrophobicContact CD2-CE1 4.45Å
63F98.4Very high97.2Very high2 Ų228.1 Ų28.11%0.00915%0.15CC..EExtended strand (participates in β ladder)trans-113.9117.6-180-52.5-74.3000108.9V55 E56 L58 E61 Y65 L71 R72 C122 V126V55-F63 VanDerWaalsContact CA-O 3.24Å; V55-F63 WeakPolarHBondContact CA-O 3.45Å; V55-F63 WeakPolarHBondContact CG2-O 3.44Å; E56-F63 PolarHBondContact N-O 2.8Å; E56-F63 PolarHBondContact O-N 3.31Å; L58-F63 HydrophobicContact CB-CE2 3.8Å; E61-F63 HydrophobicContact CB-CE1 4.27Å; E61-F63 HydrophobicContact CB-CE2 4.09Å; E61-F63 HydrophobicContact CB-CZ 3.71Å; F63-Y65 HydrophobicContact CB-CE1 3.71Å; F63-L71 WeakPolarHBondContact CA-O 3.29Å; F63-R72 HydrophobicContact CD1-CB 3.95Å; F63-R72 HydrophobicContact CD1-CG 3.99Å; F63-R72 HydrophobicContact CE1-CB 3.99Å; F63-R72 HydrophobicContact CE1-CG 3.55Å; F63-C122 HydrophobicContact CB-CB 4.43Å; F63-C122 HydrophobicContact CD1-CB 3.87Å; F63-C122 HydrophobicContact CE1-CB 4.27Å; F63-C122 HydrophobicContact CG-CB 4.07Å; F63-V126 HydrophobicContact CD2-CG2 3.89Å; F63-V126 HydrophobicContact CE2-CG2 3.85Å
64M98.2Very high97.1Very high0 Ų028 Ų280%015%0.145CC..EExtended strand (participates in β ladder)trans-102125.8168.8-68.8-171.772.700109.6I14 Y52 V55 L62 F66 A70 L71 I73 I100 F109I14-M64 HydrophobicContact CD1-SD 4.27Å; I14-M64 HydrophobicContact CG2-CE 4.18Å; Y52-M64 HydrophobicContact CD2-CE 3.91Å; Y52-M64 HydrophobicContact CE2-CB 4.49Å; Y52-M64 HydrophobicContact CE2-CE 3.6Å; V55-M64 HydrophobicContact CG2-CG 4.08Å; L62-M64 HydrophobicContact CD2-CG 3.65Å; M64-F66 HydrophobicContact CB-CE2 3.74Å; M64-F66 HydrophobicContact CB-CZ 4.28Å; M64-F66 HydrophobicContact CE-CZ 4.14Å; M64-F66 WeakPolarHBondContact O-CD2 3.39Å; M64-A70 CarbonylContact O-C 3.46Å; M64-A70 VanDerWaalsContact O-CA 3.29Å; M64-A70 WeakPolarHBondContact O-CA 3.46Å; M64-L71 HydrophobicContact CB-CB 4.42Å; M64-L71 PolarHBondContact N-O 3.45Å; M64-L71 PolarHBondContact O-N 3.38Å; M64-I73 HydrophobicContact CB-CD1 4.4Å; M64-I73 HydrophobicContact CG-CD1 4.02Å; M64-I73 HydrophobicContact SD-CD1 4.41Å; M64-I100 HydrophobicContact SD-CD1 4.14Å; M64-F109 HydrophobicContact SD-CE2 3.77Å; M64-F109 HydrophobicContact SD-CZ 3.46Å; M64-F109 WeakPolarHBondContact SD-CZ 3.43Å
65Y98.2Very high97Very high8 Ų827.6 Ų27.63%0.03114%0.139CC..EExtended strand (participates in β ladder)trans-99139.8-172.8-56.7-55.4000112.8Y52 T53 G54 E56 F63 A70 T119 C122 E123Y52-Y65 WeakPolarHBondContact CA-O 3.41Å; Y52-Y65 WeakPolarHBondContact CD2-O 3.22Å; T53-Y65 PolarHBondContact N-O 2.82Å; T53-Y65 WeakPolarHBondContact OG1-CB 3.28Å; T53-Y65 PolarHBondContact OG1-O 3.41Å; G54-Y65 PolarHBondContact O-N 3.2Å; E56-Y65 HydrophobicContact CB-CE2 3.99Å; E56-Y65 HydrophobicContact CG-CE2 3.79Å; E56-Y65 VanDerWaalsContact OE2-CE2 3.28Å; E56-Y65 WeakPolarHBondContact OE2-CE2 3.45Å; E56-Y65 PolarHBondContact OE2-OH 3.29Å; F63-Y65 HydrophobicContact CB-CE1 3.71Å; Y65-A70 HydrophobicContact CD1-CB 3.62Å; Y65-A70 HydrophobicContact CE1-CB 3.88Å; Y65-T119 HydrophobicContact CD1-CG2 3.66Å; Y65-T119 HydrophobicContact CE1-CG2 4.11Å; Y65-T119 HydrophobicContact CG-CG2 4.1Å; Y65-C122 HydrophobicContact CE1-CB 3.77Å; Y65-E123 HydrophobicContact CE1-CG 4.27Å; Y65-E123 HydrophobicContact CE2-CG 4.32Å
66F96.9Very high96.5Very high5 Ų528.4 Ų28.42%0.02215%0.149CC..EExtended strand (participates in β ladder)trans-139.574.2-180-58.9-88.5000110.4V24 F47 C50 Q51 Y52 M64 L68 R69 L71 I100 L102V24-F66 HydrophobicContact CG2-CD1 3.58Å; V24-F66 HydrophobicContact CG2-CE1 3.38Å; V24-F66 HydrophobicContact CG2-CZ 4.37Å; F47-F66 HydrophobicContact CD1-CB 3.68Å; F47-F66 HydrophobicContact CD1-CD1 4.42Å; F47-F66 AromaticContact CD1-CD2 3.61Å; F47-F66 HydrophobicContact CD1-CD2 3.61Å; F47-F66 HydrophobicContact CD1-CE2 4.35Å; F47-F66 AromaticContact CD1-CG 3.65Å; F47-F66 HydrophobicContact CD1-CG 3.65Å; F47-F66 HydrophobicContact CE1-CB 3.91Å; F47-F66 AromaticContact CE1-CD2 3.61Å; F47-F66 HydrophobicContact CE1-CD2 3.61Å; F47-F66 HydrophobicContact CE1-CE2 4.45Å; F47-F66 HydrophobicContact CE1-CG 4Å; C50-F66 HydrophobicContact CB-CB 4.01Å; Q51-F66 VanDerWaalsContact O-CA 3.23Å; Q51-F66 WeakPolarHBondContact O-CA 3.47Å; Y52-F66 HydrophobicContact CD2-CE1 4.11Å; Y52-F66 HydrophobicContact CD2-CZ 4.19Å; Y52-F66 HydrophobicContact CG-CE1 4.43Å; M64-F66 HydrophobicContact CB-CE2 3.74Å; M64-F66 HydrophobicContact CB-CZ 4.28Å; M64-F66 HydrophobicContact CE-CZ 4.14Å; M64-F66 WeakPolarHBondContact O-CD2 3.39Å; F66-L68 PolarHBondContact O-N 3.32Å; F66-R69 CarbonylContact C-O 3.52Å; F66-R69 WeakPolarHBondContact CA-O 3.47Å; F66-R69 PolarHBondContact N-O 3.33Å; F66-R69 PolarHBondContact O-N 3Å; F66-L71 HydrophobicContact CD2-CD1 4.49Å; F66-L71 HydrophobicContact CD2-CG 4.34Å; F66-L71 HydrophobicContact CE2-CB 4.49Å; F66-L71 HydrophobicContact CE2-CD1 3.72Å; F66-L71 HydrophobicContact CE2-CG 3.96Å; F66-L71 HydrophobicContact CZ-CD1 4.37Å; F66-I100 HydrophobicContact CZ-CD1 4.2Å; F66-I100 HydrophobicContact CZ-CG2 4.41Å; F66-L102 HydrophobicContact CE1-CD2 4.13Å
67G92.6Very high95.9Very high41 Ų4131.6 Ų31.642%0.42317%0.165SC..THydrogen-bonded Turntrans63.1-121.8-171.700000110.9R69 T119G67-R69 VanDerWaalsContact C-N 3.27Å; G67-R69 PolarHBondContact O-N 2.94Å; G67-T119 VanDerWaalsContact O-CB 3.31Å; G67-T119 WeakPolarHBondContact O-CB 3.45Å; G67-T119 PolarHBondContact O-OG1 3.48Å
68L93.5Very high95.3Very high152 Ų15236.2 Ų36.280%0.79619%0.189SC*.THydrogen-bonded Turntrans-75.5-10.9-178.1-60.7178000114.5F66 T119F66-L68 PolarHBondContact O-N 3.32Å; L68-T119 VanDerWaalsContact C-OG1 3.28Å; L68-T119 PolarHBondContact O-N 2.72Å
69R95.7Very high94.9Very high108 Ų10836.4 Ų36.441%0.40819%0.192SC..EExtended strand (participates in β ladder)trans-115.3144-177-65.1-179.8-178.6156.52.5111.4S46 F47 F66 G67 R117 T119S46-R69 PolarHBondContact O-NH1 3.38Å; S46-R69 PolarHBondContact OG-NH1 2.94Å; S46-R69 VanDerWaalsContact OG-NH1 3.13Å; F47-R69 HydrophobicContact CE1-CB 3.68Å; F47-R69 HydrophobicContact CZ-CB 3.82Å; F66-R69 CarbonylContact C-O 3.52Å; F66-R69 WeakPolarHBondContact CA-O 3.47Å; F66-R69 PolarHBondContact N-O 3.33Å; F66-R69 PolarHBondContact O-N 3Å; G67-R69 VanDerWaalsContact C-N 3.27Å; G67-R69 PolarHBondContact O-N 2.94Å; R69-R117 WeakPolarHBondContact CA-O 3.41Å; R69-T119 PolarHBondContact N-OG1 3.01Å; R69-T119 PolarHBondContact O-OG1 3.35Å
70A97.1Very high94.6Very high0 Ų038.6 Ų38.60%021%0.207CC..EExtended strand (participates in β ladder)trans-119.4146.3174.600000110.7M64 Y65 R117 C122M64-A70 CarbonylContact O-C 3.46Å; M64-A70 VanDerWaalsContact O-CA 3.29Å; M64-A70 WeakPolarHBondContact O-CA 3.46Å; Y65-A70 HydrophobicContact CD1-CB 3.62Å; Y65-A70 HydrophobicContact CE1-CB 3.88Å; A70-R117 PolarHBondContact N-O 3.28Å; A70-R117 PolarHBondContact O-N 2.97Å; A70-C122 HydrophobicContact CB-CB 4.39Å
71L97.3Very high94.5Very high4 Ų438 Ų382%0.02121%0.205CC..EExtended strand (participates in β ladder)trans-94.8115.8161.7-65177.7000108.2F44 F47 F63 M64 F66 I73 L98 I100 V114 I116F44-L71 HydrophobicContact CD1-CD2 4.01Å; F44-L71 HydrophobicContact CE1-CD2 4.01Å; F47-L71 HydrophobicContact CD2-CD2 4.37Å; F47-L71 HydrophobicContact CE1-CD2 4.08Å; F47-L71 HydrophobicContact CE1-CG 4Å; F47-L71 HydrophobicContact CE2-CD2 3.67Å; F47-L71 HydrophobicContact CE2-CG 4.45Å; F47-L71 HydrophobicContact CZ-CD2 3.48Å; F47-L71 VanDerWaalsContact CZ-CD2 3.48Å; F47-L71 HydrophobicContact CZ-CG 3.91Å; F63-L71 WeakPolarHBondContact CA-O 3.29Å; M64-L71 HydrophobicContact CB-CB 4.42Å; M64-L71 PolarHBondContact N-O 3.45Å; M64-L71 PolarHBondContact O-N 3.38Å; F66-L71 HydrophobicContact CD2-CD1 4.49Å; F66-L71 HydrophobicContact CD2-CG 4.34Å; F66-L71 HydrophobicContact CE2-CB 4.49Å; F66-L71 HydrophobicContact CE2-CD1 3.72Å; F66-L71 HydrophobicContact CE2-CG 3.96Å; F66-L71 HydrophobicContact CZ-CD1 4.37Å; L71-I73 HydrophobicContact CB-CD1 3.91Å; L71-I73 VanDerWaalsContact O-CD1 3.27Å; L71-I73 WeakPolarHBondContact O-CD1 3.23Å; L71-L98 HydrophobicContact CD1-CD2 3.91Å; L71-I100 HydrophobicContact CD1-CD1 3.46Å; L71-I100 VanDerWaalsContact CD1-CD1 3.46Å; L71-I100 HydrophobicContact CD1-CG1 4.46Å; L71-V114 HydrophobicContact CB-CG1 4.21Å; L71-V114 HydrophobicContact CD2-CG1 4.04Å; L71-I116 HydrophobicContact CD2-CG1 3.96Å
72R97.6Very high94.3Very high39 Ų3943.1 Ų43.115%0.14722%0.224CC..EExtended strand (participates in β ladder)trans-89.4111.8170.8178.6-94.1-173.9171.6-2.5108.3E61 F63 V114 E115 R117E61-R72 IonicContact OE1-CZ 3.21Å; E61-R72 IonicContact OE1-NE 2.99Å; E61-R72 PolarHBondContact OE1-NE 3.42Å; E61-R72 IonicContact OE1-NH2 2.79Å; E61-R72 PolarHBondContact OE1-NH2 2.87Å; F63-R72 HydrophobicContact CD1-CB 3.95Å; F63-R72 HydrophobicContact CD1-CG 3.99Å; F63-R72 HydrophobicContact CE1-CB 3.99Å; F63-R72 HydrophobicContact CE1-CG 3.55Å; R72-V114 WeakPolarHBondContact O-CA 3.37Å; R72-E115 HydrophobicContact CB-CB 4.49Å; R72-E115 IonicContact CZ-OE1 2.84Å; R72-E115 PolarHBondContact N-O 2.79Å; R72-E115 IonicContact NH1-OE1 3.04Å; R72-E115 PolarHBondContact NH1-OE1 3.33Å; R72-E115 IonicContact NH1-OE2 2.82Å; R72-E115 PolarHBondContact O-N 3.37Å; R72-R117 HydrophobicContact CB-CG 3.83Å
73I97.4Very high94.1Very high0 Ų044.8 Ų44.80%023%0.232CC..EExtended strand (participates in β ladder)trans-106.3128.6-180-58.6104.5000109.4L62 M64 L71 F75 F109 A113 V114L62-I73 HydrophobicContact CB-CB 4.38Å; L62-I73 HydrophobicContact CD2-CB 4.44Å; L62-I73 HydrophobicContact CD2-CD1 3.61Å; L62-I73 PolarHBondContact N-O 3.49Å; L62-I73 PolarHBondContact O-N 3.23Å; M64-I73 HydrophobicContact CB-CD1 4.4Å; M64-I73 HydrophobicContact CG-CD1 4.02Å; M64-I73 HydrophobicContact SD-CD1 4.41Å; L71-I73 HydrophobicContact CB-CD1 3.91Å; L71-I73 VanDerWaalsContact O-CD1 3.27Å; L71-I73 WeakPolarHBondContact O-CD1 3.23Å; I73-F75 HydrophobicContact CG2-CE1 4.36Å; I73-F75 HydrophobicContact CG2-CZ 4.32Å; I73-F109 HydrophobicContact CD1-CE1 4.31Å; I73-F109 HydrophobicContact CD1-CZ 4.09Å; I73-F109 HydrophobicContact CG1-CD1 4.46Å; I73-F109 HydrophobicContact CG1-CE1 4.25Å; I73-F109 HydrophobicContact CG1-CZ 4.37Å; I73-F109 HydrophobicContact CG2-CD1 3.82Å; I73-F109 HydrophobicContact CG2-CE1 4.11Å; I73-F109 HydrophobicContact CG2-CG 4.47Å; I73-A113 WeakPolarHBondContact CA-O 3.49Å; I73-V114 HydrophobicContact CG1-CG1 4.14Å; I73-V114 HydrophobicContact CG1-CG2 3.98Å; I73-V114 HydrophobicContact CG2-CG2 4.44Å
74H96.3Very high93.8Very high66 Ų6648.5 Ų48.531%0.30625%0.252SS..EExtended strand (participates in β ladder)trans-119.4118.3171.2-179.3-80000109.8S112 A113H74-S112 WeakPolarHBondContact O-CA 3.03Å; H74-A113 PolarHBondContact N-O 2.89Å; H74-A113 PolarHBondContact O-N 3.3Å
75F93.6Very high93Very high6 Ų650.4 Ų50.43%0.02626%0.264CS..EExtended strand (participates in β ladder)trans-73.3132.6-179-65.3-74.5000111.5V2 C7 N10 L62 I73 I81 F109 S112V2-F75 HydrophobicContact CB-CB 3.83Å; V2-F75 HydrophobicContact CG1-CB 3.71Å; V2-F75 HydrophobicContact CG1-CD2 4.11Å; V2-F75 HydrophobicContact CG1-CG 4.1Å; V2-F75 HydrophobicContact CG2-CB 3.98Å; C7-F75 HydrophobicContact CB-CD2 4.32Å; N10-F75 HydrophobicContact CB-CE2 4.15Å; N10-F75 HydrophobicContact CB-CZ 3.93Å; N10-F75 WeakPolarHBondContact ND2-CZ 3.4Å; L62-F75 HydrophobicContact CB-CE2 4.2Å; L62-F75 HydrophobicContact CD1-CE2 4.08Å; L62-F75 HydrophobicContact CD1-CZ 4.15Å; I73-F75 HydrophobicContact CG2-CE1 4.36Å; I73-F75 HydrophobicContact CG2-CZ 4.32Å; F75-I81 HydrophobicContact CE1-CG2 3.53Å; F75-I81 HydrophobicContact CZ-CG2 3.6Å; F75-F109 HydrophobicContact CE1-CD1 4.02Å; F75-F109 HydrophobicContact CE1-CE1 4.5Å; F75-F109 HydrophobicContact CZ-CD1 4.25Å; F75-F109 HydrophobicContact CZ-CE1 4.28Å; F75-S112 VanDerWaalsContact CD1-OG 3.25Å; F75-S112 WeakPolarHBondContact CD1-OG 3.43Å
76G88.2Confident91.9Very high24 Ų2454 Ų5425%0.24730%0.295CS..EExtended strand (participates in β ladder)trans-72-165.2171.900000112.9N78 G79 D111G76-N78 VanDerWaalsContact C-N 3.26Å; G76-N78 PolarHBondContact O-N 3.03Å; G76-G79 PolarHBondContact O-N 3.43Å; G76-D111 VanDerWaalsContact CA-O 3.31Å; G76-D111 WeakPolarHBondContact CA-O 3.19Å; G76-D111 PolarHBondContact N-O 2.76Å
77M85.5Confident90Very high126 Ų12663.7 Ų63.762%0.62134%0.341SS*.EExtended strand (participates in β ladder)trans-61.8-35.6-178.7-73.3179.361.600112.5M1 D111M1-M77 WeakPolarHBondContact CA-O 3.36Å; M1-M77 HydrophobicContact CE-CE 4.24Å; M1-M77 PolarHBondContact N-O 3.18Å; M77-D111 PolarHBondContact N-OD2 3.38Å
78N85.8Confident88.2Confident121 Ų12172 Ų7265%0.64736%0.359SS*.EExtended strand (participates in β ladder)trans-119.523.8179.5-60.1-43000111.6G76 S80 D111G76-N78 VanDerWaalsContact C-N 3.26Å; G76-N78 PolarHBondContact O-N 3.03Å; N78-S80 PolarHBondContact O-N 2.99Å; N78-D111 VanDerWaalsContact CA-OD2 3.3Å; N78-D111 WeakPolarHBondContact CA-OD2 3.48Å; N78-D111 WeakPolarHBondContact CB-OD2 3.47Å; N78-D111 PolarHBondContact N-OD2 2.79Å
79G89.9Confident86.1Confident7 Ų775 Ų757%0.07237%0.366CS..EExtended strand (participates in β ladder)trans-53.9136.4179.500000112.4V2 G76 Y110 D111V2-G79 WeakPolarHBondContact CG2-O 3.43Å; G76-G79 PolarHBondContact O-N 3.43Å; G79-Y110 CarbonylContact C-O 3.54Å; G79-Y110 VanDerWaalsContact CA-O 3.22Å; G79-Y110 WeakPolarHBondContact CA-O 3.23Å; G79-D111 VanDerWaalsContact CA-O 3.3Å; G79-D111 WeakPolarHBondContact CA-O 3.3Å; G79-D111 PolarHBondContact N-OD2 3.22Å
80S91.2Very high84Confident46 Ų4674.7 Ų74.732%0.32238%0.376SS..EExtended strand (participates in β ladder)trans-153.5163.6178.563.30000112.4N78 Y110N78-S80 PolarHBondContact O-N 2.99Å; S80-Y110 PolarHBondContact N-O 3.45Å; S80-Y110 PolarHBondContact O-N 3.37Å
81I94.8Very high81.7Confident21 Ų2178.4 Ų78.411%0.10841%0.407CS..EExtended strand (participates in β ladder)trans-118.1150.2174.967.6168000111N10 K13 I14 F75 I83 A108 F109N10-I81 HydrophobicContact CB-CD1 3.77Å; N10-I81 HydrophobicContact CB-CG1 4.11Å; N10-I81 HydrophobicContact CB-CG2 4.24Å; N10-I81 VanDerWaalsContact O-CD1 3.3Å; N10-I81 WeakPolarHBondContact O-CD1 3.35Å; K13-I81 HydrophobicContact CB-CD1 4.01Å; K13-I81 HydrophobicContact CD-CD1 4.34Å; I14-I81 HydrophobicContact CD1-CD1 4.17Å; I14-I81 HydrophobicContact CG1-CD1 3.81Å; F75-I81 HydrophobicContact CE1-CG2 3.53Å; F75-I81 HydrophobicContact CZ-CG2 3.6Å; I81-I83 HydrophobicContact CD1-CD1 4.44Å; I81-A108 CarbonylContact C-O 3.58Å; I81-A108 VanDerWaalsContact CA-O 3.3Å; I81-A108 WeakPolarHBondContact CA-O 3.5Å; I81-F109 HydrophobicContact CG2-CD1 3.55Å; I81-F109 HydrophobicContact CG2-CE1 3.58Å
82R93.5Very high79Confident130 Ų13083.7 Ų83.749%0.49145%0.451SS..EExtended strand (participates in β ladder)trans-131.8134.7163.9-63.5-176179.5170.7-0.2109P85 A108 Y110R82-P85 HydrophobicContact CB-CB 4.22Å; R82-A108 PolarHBondContact N-O 3.5Å; R82-A108 PolarHBondContact O-N 3.06Å; R82-Y110 HydrophobicContact CB-CE2 3.97Å; R82-Y110 HydrophobicContact CG-CD2 4.42Å; R82-Y110 HydrophobicContact CG-CE2 3.71Å
83I94.2Very high76.8Confident34 Ų3486 Ų8617%0.17449%0.486CS..EExtended strand (participates in β ladder)trans-110.8129.2175.5-58.4169.3000106.5K13 I14 K17 V18 I81 T106K13-I83 HydrophobicContact CB-CD1 4.33Å; K13-I83 WeakPolarHBondContact O-CD1 3.47Å; I14-I83 HydrophobicContact CG1-CD1 4.08Å; K17-I83 HydrophobicContact CB-CD1 4.07Å; K17-I83 HydrophobicContact CB-CG2 4.35Å; K17-I83 HydrophobicContact CD-CD1 4.15Å; V18-I83 HydrophobicContact CG2-CD1 4.29Å; V18-I83 HydrophobicContact CG2-CG2 4.05Å; I81-I83 HydrophobicContact CD1-CD1 4.44Å; I83-T106 CarbonylContact C-O 3.57Å; I83-T106 WeakPolarHBondContact CA-O 3.49Å
84N91.8Very high75.2Confident81 Ų8188.3 Ų88.343%0.43350%0.503SS..SBendtrans49.955.6-175.3-57.7-24.3000112.4A86 D105 T106N84-A86 PolarHBondContact O-N 3.48Å; N84-D105 PolarHBondContact ND2-OD1 2.92Å; N84-D105 VanDerWaalsContact OD1-CA 3.27Å; N84-D105 WeakPolarHBondContact OD1-CA 3.3Å; N84-T106 PolarHBondContact N-O 3.18Å; N84-T106 PolarHBondContact OD1-N 2.78Å
85P81.5Confident74.5Confident40 Ų4088.3 Ų88.326%0.2651%0.514SS..  trans-60.9130.317827.5-33.3000110.1R82 Q87 A108R82-P85 HydrophobicContact CB-CB 4.22Å; P85-Q87 PolarHBondContact O-N 2.81Å; P85-A108 HydrophobicContact CG-CB 4.46Å
86A74.8Confident74.1Confident82 Ų8288.6 Ų88.668%0.67852%0.517SS*.  trans-58.2138.717400000110.3N84 R88N84-A86 PolarHBondContact O-N 3.48Å; A86-R88 PolarHBondContact O-N 2.87Å
87Q58.3Low74.1Confident209 Ų20987.8 Ų87.898%0.97751%0.508SS*.  trans-6776172.7-73.5-177.9-5.900110.2P85P85-Q87 PolarHBondContact O-N 2.81Å
88R55.1Low74.4Confident216 Ų21681.8 Ų81.882%0.81548%0.479SS*.  trans-97.3138.7161.7-73.7-175.1176.6-178.9-0.5107.5A86 V90A86-R88 PolarHBondContact O-N 2.87Å; R88-V90 PolarHBondContact O-N 2.8Å
89K47.7Very low74.7Confident216 Ų21678.9 Ų78.994%0.93946%0.461SS*.  trans-47.3109.7172.9-78.7-176.1176.2179.30108.4A91K89-A91 PolarHBondContact O-N 3.37Å; K89-A91 VanDerWaalsContact O-N 3.07Å
90V52.7Low75Confident100 Ų10078.6 Ų78.661%0.60646%0.458SS*.  trans-62.8113.1178.8-179.50000106.1R88 A92R88-V90 PolarHBondContact O-N 2.8Å; V90-A92 PolarHBondContact O-N 3.29Å
91A48Very low75.1Confident79 Ų7981.4 Ų81.465%0.65346%0.462SS*.  trans-55.3134.1170.700000108.3K89 G93 S94K89-A91 PolarHBondContact O-N 3.37Å; K89-A91 VanDerWaalsContact O-N 3.07Å; A91-G93 PolarHBondContact O-N 3.34Å; A91-S94 PolarHBondContact O-N 3.27Å
92A41.8Very low75.2Confident115 Ų11580.5 Ų80.595%0.9546%0.457SS*.THydrogen-bonded Turntrans-52.1103.4179.300000109.7V90V90-A92 PolarHBondContact O-N 3.29Å
93G50.2Low75.3Confident86 Ų8676 Ų7689%0.88745%0.446SS*.THydrogen-bonded Turntrans139-7.4-175.500000116.8A91A91-G93 PolarHBondContact O-N 3.34Å
94S64.5Low75.4Confident49 Ų4980.5 Ų80.534%0.34347%0.47SS..  trans-121.438179.8-174.20000113.4A91 Y110A91-S94 PolarHBondContact O-N 3.27Å; S94-Y110 WeakPolarHBondContact O-CE1 3.47Å
95A80.4Confident75.6Confident67 Ų6777.6 Ų77.655%0.55446%0.455SS*.  trans-65.7136.9177.200000111T30T30-A95 HydrophobicContact CG2-CB 3.68Å
96A85.3Confident76.2Confident11 Ų1177 Ų779%0.09145%0.451CS..  trans-65.8139.6173.300000110G29 T30 L98 E99 A108 F109 Y110G29-A96 WeakPolarHBondContact CA-O 3.42Å; T30-A96 PolarHBondContact N-O 2.84Å; A96-L98 VanDerWaalsContact C-N 3.31Å; A96-E99 HydrophobicContact CB-CB 4.36Å; A96-A108 HydrophobicContact CB-CB 4.26Å; A96-F109 CarbonylContact C-O 3.28Å; A96-F109 WeakPolarHBondContact CA-O 3.31Å; A96-Y110 HydrophobicContact CB-CD1 4.28Å; A96-Y110 HydrophobicContact CB-CE1 3.96Å
97A88.3Confident77.3Confident7 Ų773.1 Ų73.16%0.05842%0.418CS..SBendtrans-63.5-43.6170.700000110.2T30 L31 F109 S112T30-A97 PolarHBondContact N-O 3.19Å; L31-A97 WeakPolarHBondContact CB-O 3.3Å; L31-A97 HydrophobicContact CD1-CB 4.32Å; L31-A97 WeakPolarHBondContact CG-O 3.25Å; L31-A97 PolarHBondContact N-O 2.9Å; A97-F109 PolarHBondContact N-O 2.89Å; A97-S112 WeakPolarHBondContact CB-O 3.39Å
98L92Very high79Confident0 Ų063.2 Ų63.20%037%0.372CS..EExtended strand (participates in β ladder)trans-146.5136.2174-169.972.3000109.8V27 K28 T32 F44 L71 A96 I100 A108 F109 V114V27-L98 HydrophobicContact CG1-CD1 3.42Å; V27-L98 VanDerWaalsContact CG1-CD1 3.42Å; V27-L98 HydrophobicContact CG1-CG 4.21Å; K28-L98 CarbonylContact O-C 3.59Å; K28-L98 WeakPolarHBondContact O-CA 3.4Å; T32-L98 HydrophobicContact CG2-CD1 4.21Å; F44-L98 HydrophobicContact CD1-CD1 4.42Å; F44-L98 HydrophobicContact CG-CD1 4.42Å; L71-L98 HydrophobicContact CD1-CD2 3.91Å; A96-L98 VanDerWaalsContact C-N 3.31Å; L98-I100 HydrophobicContact CD2-CD1 4.01Å; L98-I100 HydrophobicContact CD2-CG1 4.01Å; L98-I100 HydrophobicContact CG-CG1 4.16Å; L98-A108 CarbonylContact O-C 3.5Å; L98-A108 WeakPolarHBondContact O-CA 3.22Å; L98-F109 HydrophobicContact CB-CD2 4.41Å; L98-F109 PolarHBondContact N-O 2.93Å; L98-F109 PolarHBondContact O-N 2.89Å; L98-V114 HydrophobicContact CB-CG2 4.18Å; L98-V114 HydrophobicContact CD2-CB 4.42Å; L98-V114 HydrophobicContact CD2-CG1 3.96Å; L98-V114 HydrophobicContact CD2-CG2 4.09Å
99E93.5Very high80.9Confident60 Ų6052.9 Ų52.928%0.2833%0.333SS..EExtended strand (participates in β ladder)trans-127.4122.7173.5-176.7174.8111.300108.2V27 K28 A96 T106 V107 A108V27-E99 CarbonylContact C-O 3.47Å; V27-E99 WeakPolarHBondContact CA-O 3.33Å; K28-E99 HydrophobicContact CB-CB 4.45Å; K28-E99 PolarHBondContact N-O 2.93Å; K28-E99 PolarHBondContact O-N 2.88Å; A96-E99 HydrophobicContact CB-CB 4.36Å; E99-T106 HydrophobicContact CG-CG2 3.64Å; E99-V107 WeakPolarHBondContact CA-O 3.46Å; E99-A108 HydrophobicContact CB-CB 4.42Å; E99-A108 HydrophobicContact CG-CB 4.24Å
100I94.3Very high83Confident1 Ų144 Ų441%0.00529%0.294CS..EExtended strand (participates in β ladder)trans-113110.1-178.8-51.7171.7000106.9V24 M64 F66 L71 L98 L102 T106 V107 F109V24-I100 HydrophobicContact CG1-CG2 4.21Å; V24-I100 HydrophobicContact CG2-CG2 4.22Å; M64-I100 HydrophobicContact SD-CD1 4.14Å; F66-I100 HydrophobicContact CZ-CD1 4.2Å; F66-I100 HydrophobicContact CZ-CG2 4.41Å; L71-I100 HydrophobicContact CD1-CD1 3.46Å; L71-I100 VanDerWaalsContact CD1-CD1 3.46Å; L71-I100 HydrophobicContact CD1-CG1 4.46Å; L98-I100 HydrophobicContact CD2-CD1 4.01Å; L98-I100 HydrophobicContact CD2-CG1 4.01Å; L98-I100 HydrophobicContact CG-CG1 4.16Å; I100-L102 HydrophobicContact CG2-CD2 3.82Å; I100-L102 HydrophobicContact CG2-CG 4.32Å; I100-T106 CarbonylContact O-C 3.49Å; I100-T106 WeakPolarHBondContact O-CA 3.04Å; I100-V107 PolarHBondContact N-O 3.26Å; I100-V107 PolarHBondContact O-N 2.87Å; I100-F109 HydrophobicContact CD1-CE2 4.1Å
101R95.1Very high84.8Confident105 Ų10543.2 Ų43.240%0.39629%0.286SS..EExtended strand (participates in β ladder)trans-90.8110.7172.6-172.2175.565.9174.1-0.2108.3K25 E26K25-R101 HydrophobicContact CB-CG 4.5Å; K25-R101 PolarHBondContact N-O 2.56Å; E26-R101 HydrophobicContact CB-CB 4.12Å; E26-R101 PolarHBondContact N-O 2.91Å; E26-R101 PolarHBondContact O-N 2.78Å; E26-R101 IonicContact OE2-CZ 3.09Å; E26-R101 IonicContact OE2-NE 3.57Å; E26-R101 PolarHBondContact OE2-NE 3.03Å; E26-R101 IonicContact OE2-NH1 2.66Å; E26-R101 PolarHBondContact OE2-NH1 2.8Å; E26-R101 IonicContact OE2-NH2 2.82Å; E26-R101 PolarHBondContact OE2-NH2 3.2Å; E26-R101 VanDerWaalsContact OE2-NH2 3.11Å
102L96.3Very high86.9Confident2 Ų240.1 Ų40.11%0.0126%0.26CS..  trans-86.2-174.1172.8-56.7175.3000109.9V18 Q22 K23 V24 Y52 F66 I100 D104 D105V18-L102 HydrophobicContact CG1-CD1 3.36Å; Q22-L102 HydrophobicContact CB-CB 3.89Å; Q22-L102 HydrophobicContact CB-CD1 4.41Å; K23-L102 CarbonylContact O-C 3.49Å; K23-L102 VanDerWaalsContact O-C 3.28Å; K23-L102 VanDerWaalsContact O-CA 3.26Å; K23-L102 WeakPolarHBondContact O-CA 3.22Å; V24-L102 HydrophobicContact CB-CD2 4.5Å; V24-L102 HydrophobicContact CG2-CD2 3.78Å; Y52-L102 HydrophobicContact CD1-CD1 4.47Å; Y52-L102 HydrophobicContact CG-CD1 4.46Å; F66-L102 HydrophobicContact CE1-CD2 4.13Å; I100-L102 HydrophobicContact CG2-CD2 3.82Å; I100-L102 HydrophobicContact CG2-CG 4.32Å; L102-D104 VanDerWaalsContact C-N 3.32Å; L102-D104 PolarHBondContact O-N 2.93Å; L102-D105 WeakPolarHBondContact CA-O 3.5Å; L102-D105 VanDerWaalsContact CB-O 3.28Å; L102-D105 WeakPolarHBondContact CB-O 3.44Å; L102-D105 HydrophobicContact CD1-CB 4.44Å; L102-D105 PolarHBondContact N-O 2.81Å
103S96Very high89.4Confident37 Ų3737 Ų3726%0.25923%0.234SC..SBendtrans-55.6-48.6178.1-67.30000112.1K23 K25K23-S103 PolarHBondContact N-OG 2.98Å; K23-S103 VanDerWaalsContact N-OG 3.13Å; K23-S103 PolarHBondContact O-N 3.43Å; K25-S103 PolarHBondContact NZ-O 3.41Å
104D95Very high91.5Very high128 Ų12833.7 Ų33.768%0.68420%0.196SC*.SBendtrans-119.9-33.5-171.4-51.5-33.4000111.4L102L102-D104 VanDerWaalsContact C-N 3.32Å; L102-D104 PolarHBondContact O-N 2.93Å
105D96.3Very high92.8Very high19 Ų1934.8 Ų34.810%0.10220%0.196CC..  trans-105.6158.5-177.7-67.3-57.8000113.5V18 Q22 N84 L102V18-D105 HydrophobicContact CG1-CB 4.25Å; V18-D105 HydrophobicContact CG2-CB 4.36Å; Q22-D105 PolarHBondContact NE2-OD2 3.18Å; N84-D105 PolarHBondContact ND2-OD1 2.92Å; N84-D105 VanDerWaalsContact OD1-CA 3.27Å; N84-D105 WeakPolarHBondContact OD1-CA 3.3Å; L102-D105 WeakPolarHBondContact CA-O 3.5Å; L102-D105 VanDerWaalsContact CB-O 3.28Å; L102-D105 WeakPolarHBondContact CB-O 3.44Å; L102-D105 HydrophobicContact CD1-CB 4.44Å; L102-D105 PolarHBondContact N-O 2.81Å
106T95.3Very high93.5Very high29 Ų2934.2 Ų34.218%0.17818%0.183CC..EExtended strand (participates in β ladder)trans-126.9126.3169.3-59.30000109.6I83 N84 E99 I100I83-T106 CarbonylContact C-O 3.57Å; I83-T106 WeakPolarHBondContact CA-O 3.49Å; N84-T106 PolarHBondContact N-O 3.18Å; N84-T106 PolarHBondContact OD1-N 2.78Å; E99-T106 HydrophobicContact CG-CG2 3.64Å; I100-T106 CarbonylContact O-C 3.49Å; I100-T106 WeakPolarHBondContact O-CA 3.04Å
107V96.3Very high94.1Very high0 Ų038.4 Ų38.40%020%0.197CC..EExtended strand (participates in β ladder)trans-113.8118.1178-171.90000109.1I14 V18 E99 I100 F109I14-V107 HydrophobicContact CD1-CG1 4.11Å; I14-V107 HydrophobicContact CG1-CG1 4.37Å; V18-V107 HydrophobicContact CG2-CG2 3.73Å; E99-V107 WeakPolarHBondContact CA-O 3.46Å; I100-V107 PolarHBondContact N-O 3.26Å; I100-V107 PolarHBondContact O-N 2.87Å; V107-F109 HydrophobicContact CB-CE2 4.43Å; V107-F109 HydrophobicContact CG1-CD2 4.4Å; V107-F109 HydrophobicContact CG1-CE2 3.63Å; V107-F109 HydrophobicContact CG1-CZ 3.7Å
108A94.9Very high94.5Very high0 Ų042.6 Ų42.60%022%0.218CC..EExtended strand (participates in β ladder)trans-114.3129.5179.300000111.3I81 R82 P85 A96 L98 E99 Y110I81-A108 CarbonylContact C-O 3.58Å; I81-A108 VanDerWaalsContact CA-O 3.3Å; I81-A108 WeakPolarHBondContact CA-O 3.5Å; R82-A108 PolarHBondContact N-O 3.5Å; R82-A108 PolarHBondContact O-N 3.06Å; P85-A108 HydrophobicContact CG-CB 4.46Å; A96-A108 HydrophobicContact CB-CB 4.26Å; L98-A108 CarbonylContact O-C 3.5Å; L98-A108 WeakPolarHBondContact O-CA 3.22Å; E99-A108 HydrophobicContact CB-CB 4.42Å; E99-A108 HydrophobicContact CG-CB 4.24Å; A108-Y110 HydrophobicContact CB-CE2 3.72Å
109F94.8Very high94.7Very high0 Ų043.2 Ų43.20%022%0.221CC..EExtended strand (participates in β ladder)trans-106.4134.8176.6-62.2-87000110I14 L62 M64 I73 F75 I81 A96 A97 L98 I100 V107I14-F109 HydrophobicContact CD1-CE1 4.17Å; I14-F109 HydrophobicContact CD1-CZ 3.94Å; L62-F109 HydrophobicContact CD2-CE1 4.45Å; M64-F109 HydrophobicContact SD-CE2 3.77Å; M64-F109 HydrophobicContact SD-CZ 3.46Å; M64-F109 WeakPolarHBondContact SD-CZ 3.43Å; I73-F109 HydrophobicContact CD1-CE1 4.31Å; I73-F109 HydrophobicContact CD1-CZ 4.09Å; I73-F109 HydrophobicContact CG1-CD1 4.46Å; I73-F109 HydrophobicContact CG1-CE1 4.25Å; I73-F109 HydrophobicContact CG1-CZ 4.37Å; I73-F109 HydrophobicContact CG2-CD1 3.82Å; I73-F109 HydrophobicContact CG2-CE1 4.11Å; I73-F109 HydrophobicContact CG2-CG 4.47Å; F75-F109 HydrophobicContact CE1-CD1 4.02Å; F75-F109 HydrophobicContact CE1-CE1 4.5Å; F75-F109 HydrophobicContact CZ-CD1 4.25Å; F75-F109 HydrophobicContact CZ-CE1 4.28Å; I81-F109 HydrophobicContact CG2-CD1 3.55Å; I81-F109 HydrophobicContact CG2-CE1 3.58Å; A96-F109 CarbonylContact C-O 3.28Å; A96-F109 WeakPolarHBondContact CA-O 3.31Å; A97-F109 PolarHBondContact N-O 2.89Å; L98-F109 HydrophobicContact CB-CD2 4.41Å; L98-F109 PolarHBondContact N-O 2.93Å; L98-F109 PolarHBondContact O-N 2.89Å; I100-F109 HydrophobicContact CD1-CE2 4.1Å; V107-F109 HydrophobicContact CB-CE2 4.43Å; V107-F109 HydrophobicContact CG1-CD2 4.4Å; V107-F109 HydrophobicContact CG1-CE2 3.63Å; V107-F109 HydrophobicContact CG1-CZ 3.7Å
110Y92.4Very high94.9Very high29 Ų2946.9 Ų46.911%0.11424%0.239CC..EExtended strand (participates in β ladder)trans-124.6142.5-179.5-58.6-96.6000109.4G79 S80 R82 S94 A96 A108 S112G79-Y110 CarbonylContact C-O 3.54Å; G79-Y110 VanDerWaalsContact CA-O 3.22Å; G79-Y110 WeakPolarHBondContact CA-O 3.23Å; S80-Y110 PolarHBondContact N-O 3.45Å; S80-Y110 PolarHBondContact O-N 3.37Å; R82-Y110 HydrophobicContact CB-CE2 3.97Å; R82-Y110 HydrophobicContact CG-CD2 4.42Å; R82-Y110 HydrophobicContact CG-CE2 3.71Å; S94-Y110 WeakPolarHBondContact O-CE1 3.47Å; A96-Y110 HydrophobicContact CB-CD1 4.28Å; A96-Y110 HydrophobicContact CB-CE1 3.96Å; A108-Y110 HydrophobicContact CB-CE2 3.72Å; Y110-S112 VanDerWaalsContact C-N 3.3Å; Y110-S112 PolarHBondContact O-N 3.37Å; Y110-S112 PolarHBondContact O-OG 3.01Å
111D90.9Very high95.1Very high83 Ų8350.9 Ų50.944%0.44426%0.26SS..EExtended strand (participates in β ladder)trans47.552.4-178.5-172.138.5000111.9G76 M77 N78 G79G76-D111 VanDerWaalsContact CA-O 3.31Å; G76-D111 WeakPolarHBondContact CA-O 3.19Å; G76-D111 PolarHBondContact N-O 2.76Å; M77-D111 PolarHBondContact N-OD2 3.38Å; N78-D111 VanDerWaalsContact CA-OD2 3.3Å; N78-D111 WeakPolarHBondContact CA-OD2 3.48Å; N78-D111 WeakPolarHBondContact CB-OD2 3.47Å; N78-D111 PolarHBondContact N-OD2 2.79Å; G79-D111 VanDerWaalsContact CA-O 3.3Å; G79-D111 WeakPolarHBondContact CA-O 3.3Å; G79-D111 PolarHBondContact N-OD2 3.22Å
112S92.3Very high95.2Very high14 Ų1446.1 Ų46.110%0.09824%0.242CC..EExtended strand (participates in β ladder)trans-133.9143.3-176.9-62.20000110.9H74 F75 A97 Y110H74-S112 WeakPolarHBondContact O-CA 3.03Å; F75-S112 VanDerWaalsContact CD1-OG 3.25Å; F75-S112 WeakPolarHBondContact CD1-OG 3.43Å; A97-S112 WeakPolarHBondContact CB-O 3.39Å; Y110-S112 VanDerWaalsContact C-N 3.3Å; Y110-S112 PolarHBondContact O-N 3.37Å; Y110-S112 PolarHBondContact O-OG 3.01Å
113A93.3Very high95.3Very high49 Ų4949.1 Ų49.141%0.40526%0.256SS..EExtended strand (participates in β ladder)trans-88.5140.6164.600000109.2I73 H74I73-A113 WeakPolarHBondContact CA-O 3.49Å; H74-A113 PolarHBondContact N-O 2.89Å; H74-A113 PolarHBondContact O-N 3.3Å
114V93.5Very high95.4Very high17 Ų1752.9 Ų52.910%0.10327%0.27CS..EExtended strand (participates in β ladder)trans-131.6132.8178.6-172.80000109.9L31 F44 L71 R72 I73 L98L31-V114 HydrophobicContact CD1-CB 4Å; L31-V114 HydrophobicContact CD1-CG2 3.98Å; F44-V114 HydrophobicContact CE1-CG1 4.02Å; L71-V114 HydrophobicContact CB-CG1 4.21Å; L71-V114 HydrophobicContact CD2-CG1 4.04Å; R72-V114 WeakPolarHBondContact O-CA 3.37Å; I73-V114 HydrophobicContact CG1-CG1 4.14Å; I73-V114 HydrophobicContact CG1-CG2 3.98Å; I73-V114 HydrophobicContact CG2-CG2 4.44Å; L98-V114 HydrophobicContact CB-CG2 4.18Å; L98-V114 HydrophobicContact CD2-CB 4.42Å; L98-V114 HydrophobicContact CD2-CG1 3.96Å; L98-V114 HydrophobicContact CD2-CG2 4.09Å
115E93.8Very high95.5Very high73 Ų7350.2 Ų50.234%0.34125%0.252SS..EExtended strand (participates in β ladder)trans-128.9147.2176.7-68.8166.2-14200109.8R72 R117R72-E115 HydrophobicContact CB-CB 4.49Å; R72-E115 IonicContact CZ-OE1 2.84Å; R72-E115 PolarHBondContact N-O 2.79Å; R72-E115 IonicContact NH1-OE1 3.04Å; R72-E115 PolarHBondContact NH1-OE1 3.33Å; R72-E115 IonicContact NH1-OE2 2.82Å; R72-E115 PolarHBondContact O-N 3.37Å; E115-R117 IonicContact OE2-CZ 3.01Å; E115-R117 IonicContact OE2-NE 2.56Å; E115-R117 PolarHBondContact OE2-NE 3.43Å; E115-R117 IonicContact OE2-NH2 2.7Å; E115-R117 PolarHBondContact OE2-NH2 3.39Å
116I94.9Very high95.6Very high54 Ų5449.7 Ų49.728%0.27725%0.25SC..EExtended strand (participates in β ladder)trans-90.6130.7175.1-60.7167.7000108.1V43 F44 F47 L71V43-I116 HydrophobicContact CB-CD1 4.06Å; V43-I116 HydrophobicContact CG1-CD1 3.54Å; F44-I116 HydrophobicContact CD1-CD1 3.92Å; F44-I116 HydrophobicContact CD1-CG1 4.1Å; F44-I116 HydrophobicContact CE1-CD1 3.99Å; F44-I116 HydrophobicContact CE1-CG1 3.82Å; F47-I116 HydrophobicContact CE2-CB 4.46Å; F47-I116 HydrophobicContact CE2-CD1 3.7Å; F47-I116 HydrophobicContact CE2-CG1 3.68Å; F47-I116 HydrophobicContact CE2-CG2 4.02Å; F47-I116 HydrophobicContact CZ-CG1 4.08Å; F47-I116 HydrophobicContact CZ-CG2 3.87Å; L71-I116 HydrophobicContact CD2-CG1 3.96Å
117R96.3Very high95.7Very high100 Ų10054.8 Ų54.838%0.37727%0.266SS..EExtended strand (participates in β ladder)trans-133170179.2-60.2-61.2-174.891.3-1.9110.3R69 A70 R72 E115 C122R69-R117 WeakPolarHBondContact CA-O 3.41Å; A70-R117 PolarHBondContact N-O 3.28Å; A70-R117 PolarHBondContact O-N 2.97Å; R72-R117 HydrophobicContact CB-CG 3.83Å; E115-R117 IonicContact OE2-CZ 3.01Å; E115-R117 IonicContact OE2-NE 2.56Å; E115-R117 PolarHBondContact OE2-NE 3.43Å; E115-R117 IonicContact OE2-NH2 2.7Å; E115-R117 PolarHBondContact OE2-NH2 3.39Å; R117-C122 VanDerWaalsContact CB-SG 3.54Å
118L97.1Very high95.8Very high95 Ų9558.1 Ų58.150%0.49729%0.293SS..EExtended strand (participates in β ladder)trans-77.8142.2166.6-62.8175.4000109.6E120 D121 C122L118-E120 VanDerWaalsContact C-N 3.34Å; L118-D121 HydrophobicContact CB-CB 4.42Å; L118-C122 PolarHBondContact O-N 2.85Å; L118-C122 PolarHBondContact O-SG 3.26Å
119T97.3Very high95.9Very high12 Ų1259.8 Ų59.87%0.07430%0.302CS..Hα-helixtrans-60.7-46.1176.8-65.10000110.8Y65 G67 L68 R69 D121 C122 E123Y65-T119 HydrophobicContact CD1-CG2 3.66Å; Y65-T119 HydrophobicContact CE1-CG2 4.11Å; Y65-T119 HydrophobicContact CG-CG2 4.1Å; G67-T119 VanDerWaalsContact O-CB 3.31Å; G67-T119 WeakPolarHBondContact O-CB 3.45Å; G67-T119 PolarHBondContact O-OG1 3.48Å; L68-T119 VanDerWaalsContact C-OG1 3.28Å; L68-T119 PolarHBondContact O-N 2.72Å; R69-T119 PolarHBondContact N-OG1 3.01Å; R69-T119 PolarHBondContact O-OG1 3.35Å; T119-D121 PolarHBondContact O-N 3.03Å; T119-C122 WeakPolarHBondContact O-CB 3.24Å; T119-C122 PolarHBondContact O-N 3.22Å; T119-C122 VanDerWaalsContact O-N 3.11Å; T119-E123 HydrophobicContact CG2-CG 4.07Å; T119-E123 WeakPolarHBondContact CG2-OE1 3.34Å; T119-E123 WeakPolarHBondContact O-CG 3.38Å; T119-E123 PolarHBondContact O-N 2.81Å
120E97.7Very high96.1Very high138 Ų13861.5 Ų61.565%0.64531%0.31SS*.Hα-helixtrans-56.8-47.8-178.5-173.6172.3-16700112.7L118 C122 E123 Q124L118-E120 VanDerWaalsContact C-N 3.34Å; E120-C122 VanDerWaalsContact C-N 3.31Å; E120-C122 PolarHBondContact O-N 2.84Å; E120-E123 PolarHBondContact O-N 2.91Å; E120-Q124 VanDerWaalsContact O-CB 3.3Å; E120-Q124 WeakPolarHBondContact O-CB 3.42Å; E120-Q124 PolarHBondContact O-N 3.4Å
121D98Very high96.3Very high85 Ų8561.8 Ų61.846%0.45532%0.316SS..Hα-helixtrans-58.4-42.4176.4-64.5-15.6000112.2L118 T119 K125L118-D121 HydrophobicContact CB-CB 4.42Å; T119-D121 PolarHBondContact O-N 3.03Å; D121-K125 WeakPolarHBondContact O-CB 2.95Å; D121-K125 PolarHBondContact O-N 3.2Å
122C97.9Very high96.7Very high4 Ų458.9 Ų58.93%0.02730%0.3CS..Hα-helixtrans-67.6-47.3-178.8-65.20000110.8F63 Y65 A70 R117 L118 T119 E120 K125 V126F63-C122 HydrophobicContact CB-CB 4.43Å; F63-C122 HydrophobicContact CD1-CB 3.87Å; F63-C122 HydrophobicContact CE1-CB 4.27Å; F63-C122 HydrophobicContact CG-CB 4.07Å; Y65-C122 HydrophobicContact CE1-CB 3.77Å; A70-C122 HydrophobicContact CB-CB 4.39Å; R117-C122 VanDerWaalsContact CB-SG 3.54Å; L118-C122 PolarHBondContact O-N 2.85Å; L118-C122 PolarHBondContact O-SG 3.26Å; T119-C122 WeakPolarHBondContact O-CB 3.24Å; T119-C122 PolarHBondContact O-N 3.22Å; T119-C122 VanDerWaalsContact O-N 3.11Å; E120-C122 VanDerWaalsContact C-N 3.31Å; E120-C122 PolarHBondContact O-N 2.84Å; C122-K125 WeakPolarHBondContact O-CB 3.37Å; C122-K125 PolarHBondContact O-N 3.4Å; C122-V126 VanDerWaalsContact O-CG2 3.32Å; C122-V126 WeakPolarHBondContact O-CG2 3.3Å; C122-V126 PolarHBondContact O-N 3.23Å
123E97.8Very high97Very high65 Ų6558.4 Ų58.430%0.30430%0.296SS..Hα-helixtrans-66-41.1178.8-66.2-177.1172.500111.8Y65 T119 E120 K125 V126 R127Y65-E123 HydrophobicContact CE1-CG 4.27Å; Y65-E123 HydrophobicContact CE2-CG 4.32Å; T119-E123 HydrophobicContact CG2-CG 4.07Å; T119-E123 WeakPolarHBondContact CG2-OE1 3.34Å; T119-E123 WeakPolarHBondContact O-CG 3.38Å; T119-E123 PolarHBondContact O-N 2.81Å; E120-E123 PolarHBondContact O-N 2.91Å; E123-K125 VanDerWaalsContact C-N 3.28Å; E123-K125 PolarHBondContact O-N 2.84Å; E123-V126 PolarHBondContact O-N 3.22Å; E123-R127 VanDerWaalsContact CB-NH1 3.34Å; E123-R127 WeakPolarHBondContact O-CB 3.45Å; E123-R127 WeakPolarHBondContact O-CG 3.21Å; E123-R127 PolarHBondContact O-N 2.82Å; E123-R127 IonicContact OE2-CZ 2.63Å; E123-R127 IonicContact OE2-NH1 3.8Å; E123-R127 PolarHBondContact OE2-NH1 3.47Å; E123-R127 IonicContact OE2-NH2 3.59Å
124Q98.2Very high97.1Very high116 Ų11656.1 Ų56.154%0.54228%0.277SS..Hα-helixtrans-60.6-42.4175.2-174.8178.913.200110.7E120 R127 A128E120-Q124 VanDerWaalsContact O-CB 3.3Å; E120-Q124 WeakPolarHBondContact O-CB 3.42Å; E120-Q124 PolarHBondContact O-N 3.4Å; Q124-R127 PolarHBondContact O-N 3.15Å; Q124-A128 VanDerWaalsContact O-CB 3.29Å; Q124-A128 WeakPolarHBondContact O-CB 3.24Å; Q124-A128 PolarHBondContact O-N 2.63Å
125K97.8Very high97.3Very high73 Ų7356.1 Ų56.132%0.31728%0.278SS..Hα-helixtrans-62.2-42.8175.2-173.6-174.4-176.6-174.70112.1L58 E61 D121 C122 E123 A128 M129L58-K125 HydrophobicContact CD2-CD 4.09Å; L58-K125 HydrophobicContact CD2-CG 3.72Å; E61-K125 IonicContact OE1-NZ 3.67Å; E61-K125 IonicContact OE2-NZ 3.97Å; E61-K125 PolarHBondContact OE2-NZ 3.35Å; D121-K125 WeakPolarHBondContact O-CB 2.95Å; D121-K125 PolarHBondContact O-N 3.2Å; C122-K125 WeakPolarHBondContact O-CB 3.37Å; C122-K125 PolarHBondContact O-N 3.4Å; E123-K125 VanDerWaalsContact C-N 3.28Å; E123-K125 PolarHBondContact O-N 2.84Å; K125-A128 PolarHBondContact O-N 3.11Å; K125-M129 HydrophobicContact CD-CE 4.25Å; K125-M129 HydrophobicContact CG-CE 3.79Å; K125-M129 PolarHBondContact O-N 3.05Å
126V98Very high97.4Very high8 Ų853.6 Ų53.65%0.04827%0.268CS..Hα-helixtrans-61.6-52.7175.5171.80000110E56 L58 F63 C122 E123 A128 M129 E130E56-V126 HydrophobicContact CB-CG2 4.36Å; L58-V126 HydrophobicContact CB-CG2 4.2Å; L58-V126 HydrophobicContact CD2-CG2 4.41Å; F63-V126 HydrophobicContact CD2-CG2 3.89Å; F63-V126 HydrophobicContact CE2-CG2 3.85Å; C122-V126 VanDerWaalsContact O-CG2 3.32Å; C122-V126 WeakPolarHBondContact O-CG2 3.3Å; C122-V126 PolarHBondContact O-N 3.23Å; E123-V126 PolarHBondContact O-N 3.22Å; V126-A128 VanDerWaalsContact C-N 3.27Å; V126-A128 PolarHBondContact O-N 3.21Å; V126-M129 PolarHBondContact O-N 2.99Å; V126-M129 VanDerWaalsContact O-N 3.15Å; V126-E130 VanDerWaalsContact O-CB 3.29Å; V126-E130 WeakPolarHBondContact O-CB 3.43Å; V126-E130 PolarHBondContact O-N 3.29Å
127R97.7Very high97.3Very high135 Ų13556.7 Ų56.751%0.50930%0.295SS..Hα-helixtrans-56.5-39.4178.4-72.3-174.5-67.6-101.11.6112.6E123 Q124E123-R127 VanDerWaalsContact CB-NH1 3.34Å; E123-R127 WeakPolarHBondContact O-CB 3.45Å; E123-R127 WeakPolarHBondContact O-CG 3.21Å; E123-R127 PolarHBondContact O-N 2.82Å; E123-R127 IonicContact OE2-CZ 2.63Å; E123-R127 IonicContact OE2-NH1 3.8Å; E123-R127 PolarHBondContact OE2-NH1 3.47Å; E123-R127 IonicContact OE2-NH2 3.59Å; Q124-R127 PolarHBondContact O-N 3.15Å
128A97.6Very high97.3Very high70 Ų7059.5 Ų59.558%0.57931%0.305SS*.Hα-helixtrans-72.4-27.8-17900000113.7Q124 K125 V126Q124-A128 VanDerWaalsContact O-CB 3.29Å; Q124-A128 WeakPolarHBondContact O-CB 3.24Å; Q124-A128 PolarHBondContact O-N 2.63Å; K125-A128 PolarHBondContact O-N 3.11Å; V126-A128 VanDerWaalsContact C-N 3.27Å; V126-A128 PolarHBondContact O-N 3.21Å
129M97.8Very high97.3Very high36 Ų3656.2 Ų56.218%0.17729%0.287CS..Hα-helixtrans-121.6-2-169.7-58.9-159.1-54.800114.8L58 K125 V126 S131 L132 D133L58-M129 HydrophobicContact CD1-CB 3.9Å; L58-M129 HydrophobicContact CD2-CB 4.2Å; L58-M129 HydrophobicContact CD2-CE 3.35Å; L58-M129 HydrophobicContact CG-CE 4.13Å; K125-M129 HydrophobicContact CD-CE 4.25Å; K125-M129 HydrophobicContact CG-CE 3.79Å; K125-M129 PolarHBondContact O-N 3.05Å; V126-M129 PolarHBondContact O-N 2.99Å; V126-M129 VanDerWaalsContact O-N 3.15Å; M129-S131 PolarHBondContact O-N 2.86Å; M129-S131 VanDerWaalsContact O-N 3.12Å; M129-L132 PolarHBondContact O-N 2.67Å; M129-D133 PolarHBondContact O-N 3.34Å
130E97.3Very high97.3Very high36 Ų3657.1 Ų57.117%0.16829%0.294CS..THydrogen-bonded Turntrans-59.5-23.9-179.463.5-175.915500113.9V126 L132 S136 R138V126-E130 VanDerWaalsContact O-CB 3.29Å; V126-E130 WeakPolarHBondContact O-CB 3.43Å; V126-E130 PolarHBondContact O-N 3.29Å; E130-L132 VanDerWaalsContact C-N 3.32Å; E130-S136 WeakPolarHBondContact O-CB 3.08Å; E130-S136 PolarHBondContact O-OG 2.93Å; E130-R138 VanDerWaalsContact CD-CZ 3.41Å; E130-R138 IonicContact OE1-CZ 3.34Å; E130-R138 IonicContact OE1-NE 3.99Å; E130-R138 IonicContact OE1-NH1 2.74Å; E130-R138 PolarHBondContact OE1-NH1 3.21Å; E130-R138 IonicContact OE1-NH2 2.68Å; E130-R138 PolarHBondContact OE1-NH2 3.23Å; E130-R138 VanDerWaalsContact OE2-CD 3.26Å; E130-R138 WeakPolarHBondContact OE2-CD 3.28Å; E130-R138 IonicContact OE2-CZ 2.67Å; E130-R138 IonicContact OE2-NE 2.71Å; E130-R138 IonicContact OE2-NH1 3.14Å; E130-R138 PolarHBondContact OE2-NH1 2.97Å
131S97.8Very high97.2Very high34 Ų3452.6 Ų52.624%0.23828%0.277CS..THydrogen-bonded Turntrans-75.2-20.5174.660.60000113.3M129 R138 F139 S140M129-S131 PolarHBondContact O-N 2.86Å; M129-S131 VanDerWaalsContact O-N 3.12Å; S131-R138 WeakPolarHBondContact CA-O 3.44Å; S131-F139 WeakPolarHBondContact O-CA 3.28Å; S131-S140 PolarHBondContact O-N 2.79Å
132L98.3Very high97.1Very high23 Ų2352.2 Ų52.212%0.1228%0.281CS..THydrogen-bonded Turntrans-97.5-15.4176.9-58.9178.2000112.5M129 E130 V134 C143 A147 P167M129-L132 PolarHBondContact O-N 2.67Å; E130-L132 VanDerWaalsContact C-N 3.32Å; L132-V134 PolarHBondContact O-N 2.92Å; L132-C143 HydrophobicContact CD2-CB 3.92Å; L132-A147 HydrophobicContact CD1-CB 4.41Å; L132-A147 HydrophobicContact CD2-CB 3.93Å; L132-P167 HydrophobicContact CB-CG 4.03Å; L132-P167 WeakPolarHBondContact O-CD 3.31Å
133D98.3Very high97.1Very high4 Ų454.3 Ų54.32%0.02130%0.295CS..  trans-67.6115.4-178.5-177.6-25.7000111.6L58 G59 M129 C135 S136 F139 P167 R205L58-D133 WeakPolarHBondContact CA-OD2 3.36Å; L58-D133 HydrophobicContact CD1-CB 4.11Å; G59-D133 PolarHBondContact N-OD2 3.34Å; M129-D133 PolarHBondContact O-N 3.34Å; D133-C135 PolarHBondContact O-N 2.76Å; D133-C135 PolarHBondContact OD1-N 3.2Å; D133-S136 WeakPolarHBondContact O-CB 3.34Å; D133-S136 PolarHBondContact O-N 2.74Å; D133-S136 PolarHBondContact OD1-N 2.99Å; D133-F139 VanDerWaalsContact O-CD2 3.3Å; D133-F139 WeakPolarHBondContact O-CD2 3.34Å; D133-P167 HydrophobicContact CB-CG 4.3Å; D133-R205 PolarHBondContact O-NH1 3.23Å
134V97.2Very high97.1Very high0 Ų051.2 Ų51.20%028%0.281CS..THydrogen-bonded Turntrans-66.9-6.6-175.4-63.10000114.6L132 F139 M166 P167 V169 T204 R205 T208L132-V134 PolarHBondContact O-N 2.92Å; V134-F139 HydrophobicContact CG1-CE2 4.11Å; V134-M166 HydrophobicContact CG1-CB 4.34Å; V134-M166 HydrophobicContact CG1-CE 3.49Å; V134-M166 VanDerWaalsContact CG1-CE 3.49Å; V134-M166 HydrophobicContact CG1-SD 4.2Å; V134-P167 WeakPolarHBondContact CG2-O 3.48Å; V134-P167 PolarHBondContact N-O 2.95Å; V134-P167 VanDerWaalsContact N-O 3.14Å; V134-V169 HydrophobicContact CB-CG2 4.3Å; V134-V169 HydrophobicContact CG1-CG2 3.65Å; V134-V169 HydrophobicContact CG2-CG2 3.81Å; V134-T204 HydrophobicContact CG1-CG2 4.36Å; V134-R205 VanDerWaalsContact O-CD 3.28Å; V134-R205 WeakPolarHBondContact O-CD 3.39Å; V134-R205 PolarHBondContact O-NH1 2.77Å; V134-T208 HydrophobicContact CB-CG2 4.05Å; V134-T208 HydrophobicContact CG2-CG2 3.74Å; V134-T208 WeakPolarHBondContact O-CG2 3.48Å
135C96Very high97.1Very high18 Ų1846.7 Ų46.712%0.12226%0.26CS..THydrogen-bonded Turntrans-111.6-9.2170.5-71.50000114.1G4 P5 T8 D133 T208G4-C135 VanDerWaalsContact C-SG 3.53Å; P5-C135 VanDerWaalsContact CA-SG 3.55Å; P5-C135 WeakPolarHBondContact CD-SG 2.86Å; P5-C135 VanDerWaalsContact CG-SG 3.59Å; T8-C135 HydrophobicContact CG2-CB 4.23Å; T8-C135 WeakPolarHBondContact OG1-CB 3.35Å; D133-C135 PolarHBondContact O-N 2.76Å; D133-C135 PolarHBondContact OD1-N 3.2Å; C135-T208 WeakPolarHBondContact SG-CG2 3.44Å
136S95.7Very high97.1Very high20 Ų2049.5 Ų49.514%0.1427%0.274CS..  trans-66.2145.2179.6172.20000111.7E130 D133 R138 F139 R205E130-S136 WeakPolarHBondContact O-CB 3.08Å; E130-S136 PolarHBondContact O-OG 2.93Å; D133-S136 WeakPolarHBondContact O-CB 3.34Å; D133-S136 PolarHBondContact O-N 2.74Å; D133-S136 PolarHBondContact OD1-N 2.99Å; S136-R138 PolarHBondContact O-N 2.69Å; S136-R138 PolarHBondContact OG-N 3.33Å; S136-F139 WeakPolarHBondContact O-CB 3.34Å; S136-F139 PolarHBondContact O-N 2.97Å; S136-R205 VanDerWaalsContact O-CZ 3.3Å; S136-R205 PolarHBondContact O-NH1 3.35Å; S136-R205 PolarHBondContact O-NH2 2.93Å
137S93.6Very high97.1Very high119 Ų11950 Ų5083%0.83228%0.279SS*.THydrogen-bonded Turntrans-69.9-17.7169.856.20000112.6
138R95.9Very high97.1Very high158 Ų15843.6 Ų43.660%0.59626%0.255SS*.THydrogen-bonded Turntrans-97.712.4178.6-61.5-179.666.1-172.7-0.5113.1E130 S131 S136 S140E130-R138 VanDerWaalsContact CD-CZ 3.41Å; E130-R138 IonicContact OE1-CZ 3.34Å; E130-R138 IonicContact OE1-NE 3.99Å; E130-R138 IonicContact OE1-NH1 2.74Å; E130-R138 PolarHBondContact OE1-NH1 3.21Å; E130-R138 IonicContact OE1-NH2 2.68Å; E130-R138 PolarHBondContact OE1-NH2 3.23Å; E130-R138 VanDerWaalsContact OE2-CD 3.26Å; E130-R138 WeakPolarHBondContact OE2-CD 3.28Å; E130-R138 IonicContact OE2-CZ 2.67Å; E130-R138 IonicContact OE2-NE 2.71Å; E130-R138 IonicContact OE2-NH1 3.14Å; E130-R138 PolarHBondContact OE2-NH1 2.97Å; S131-R138 WeakPolarHBondContact CA-O 3.44Å; S136-R138 PolarHBondContact O-N 2.69Å; S136-R138 PolarHBondContact OG-N 3.33Å; R138-S140 PolarHBondContact O-N 3.47Å
139F97.4Very high97.2Very high26 Ų2644.9 Ų44.911%0.11425%0.245CC..  trans-56.6130.2177.6176-98.3000111.4S131 D133 V134 S136 S144 V201 R205S131-F139 WeakPolarHBondContact O-CA 3.28Å; D133-F139 VanDerWaalsContact O-CD2 3.3Å; D133-F139 WeakPolarHBondContact O-CD2 3.34Å; V134-F139 HydrophobicContact CG1-CE2 4.11Å; S136-F139 WeakPolarHBondContact O-CB 3.34Å; S136-F139 PolarHBondContact O-N 2.97Å; F139-S144 WeakPolarHBondContact CE2-OG 3.12Å; F139-S144 WeakPolarHBondContact CZ-OG 3.49Å; F139-V201 HydrophobicContact CE1-CG1 4.45Å; F139-V201 HydrophobicContact CZ-CG1 3.9Å; F139-R205 HydrophobicContact CD1-CG 4.03Å; F139-R205 HydrophobicContact CE1-CB 4Å; F139-R205 HydrophobicContact CE1-CG 3.83Å; F139-R205 HydrophobicContact CZ-CB 4.3Å; F139-R205 HydrophobicContact CZ-CG 4.49Å
140S97.2Very high97.2Very high31 Ų3147 Ų4722%0.21726%0.263CS..  trans-113119.6177.7174.50000110.1S131 R138 S142 C143 S144S131-S140 PolarHBondContact O-N 2.79Å; R138-S140 PolarHBondContact O-N 3.47Å; S140-S142 VanDerWaalsContact C-N 3.33Å; S140-S142 PolarHBondContact O-N 3.3Å; S140-S142 PolarHBondContact OG-OG 2.81Å; S140-C143 PolarHBondContact OG-N 2.87Å; S140-C143 PolarHBondContact OG-SG 3.48Å; S140-C143 VanDerWaalsContact OG-SG 3.34Å; S140-S144 WeakPolarHBondContact O-CB 3.27Å; S140-S144 PolarHBondContact O-N 3.33Å; S140-S144 VanDerWaalsContact O-N 3.11Å; S140-S144 PolarHBondContact O-OG 2.76Å
141C95.7Very high97.2Very high43 Ų4347.6 Ų47.629%0.29127%0.266SS..Hα-helixtrans-59.6-44.9174.4-66.90000110.9C143 S144 E145C141-C143 PolarHBondContact O-N 2.96Å; C141-S144 PolarHBondContact O-N 2.97Å; C141-E145 WeakPolarHBondContact O-CB 3.31Å; C141-E145 WeakPolarHBondContact O-CG 3.47Å; C141-E145 PolarHBondContact O-N 2.75Å
142S97Very high96.9Very high77 Ų7746.8 Ų46.854%0.53826%0.263SS..Hα-helixtrans-63.5-45.3-177.756.90000112.4S140 S144 E145 E146S140-S142 VanDerWaalsContact C-N 3.33Å; S140-S142 PolarHBondContact O-N 3.3Å; S140-S142 PolarHBondContact OG-OG 2.81Å; S142-S144 VanDerWaalsContact C-N 3.3Å; S142-S144 PolarHBondContact O-N 2.95Å; S142-E145 PolarHBondContact O-N 3.27Å; S142-E146 PolarHBondContact O-N 3.09Å
143C97.4Very high96.8Very high48 Ų4849.7 Ų49.732%0.32429%0.285SS..Hα-helixtrans-61.6-40.5176.4-61.50000111.4L132 S140 C141 E146 A147L132-C143 HydrophobicContact CD2-CB 3.92Å; S140-C143 PolarHBondContact OG-N 2.87Å; S140-C143 PolarHBondContact OG-SG 3.48Å; S140-C143 VanDerWaalsContact OG-SG 3.34Å; C141-C143 PolarHBondContact O-N 2.96Å; C143-E146 PolarHBondContact O-N 2.95Å; C143-A147 WeakPolarHBondContact O-CB 3.36Å; C143-A147 PolarHBondContact O-N 3.16Å
144S97.4Very high96.7Very high0 Ų052.6 Ų52.60%030%0.296CS..Hα-helixtrans-70.2-38178.5-61.10000112.5F139 S140 C141 S142 A147 V148F139-S144 WeakPolarHBondContact CE2-OG 3.12Å; F139-S144 WeakPolarHBondContact CZ-OG 3.49Å; S140-S144 WeakPolarHBondContact O-CB 3.27Å; S140-S144 PolarHBondContact O-N 3.33Å; S140-S144 VanDerWaalsContact O-N 3.11Å; S140-S144 PolarHBondContact O-OG 2.76Å; C141-S144 PolarHBondContact O-N 2.97Å; S142-S144 VanDerWaalsContact C-N 3.3Å; S142-S144 PolarHBondContact O-N 2.95Å; S144-A147 PolarHBondContact O-N 3.36Å; S144-V148 WeakPolarHBondContact O-CB 3.24Å; S144-V148 VanDerWaalsContact O-CG2 3.29Å; S144-V148 WeakPolarHBondContact O-CG2 3.28Å; S144-V148 PolarHBondContact O-N 2.89Å
145E98.2Very high96.7Very high22 Ų2254.6 Ų54.610%0.10331%0.306CS..Hα-helixtrans-60.9-45.3173.3-74.6168.8-141.200111C141 S142 V148 R149 I197 R198 V201C141-E145 WeakPolarHBondContact O-CB 3.31Å; C141-E145 WeakPolarHBondContact O-CG 3.47Å; C141-E145 PolarHBondContact O-N 2.75Å; S142-E145 PolarHBondContact O-N 3.27Å; E145-V148 PolarHBondContact O-N 3.15Å; E145-R149 VanDerWaalsContact O-CB 3.22Å; E145-R149 WeakPolarHBondContact O-CB 3.21Å; E145-R149 PolarHBondContact O-N 2.96Å; E145-I197 HydrophobicContact CB-CG2 4.13Å; E145-I197 HydrophobicContact CG-CG2 4.23Å; E145-R198 HydrophobicContact CG-CB 4.47Å; E145-R198 WeakPolarHBondContact OE1-CG 3.12Å; E145-R198 IonicContact OE2-NE 3.77Å; E145-V201 HydrophobicContact CG-CB 4.17Å; E145-V201 HydrophobicContact CG-CG1 4.43Å; E145-V201 HydrophobicContact CG-CG2 3.93Å
146E98.1Very high96.8Very high132 Ų13253.8 Ų53.862%0.61730%0.3SS*.Hα-helixtrans-64.4-46175.5-172.5174.2-170.200112.4S142 C143 V148 R149 S150S142-E146 PolarHBondContact O-N 3.09Å; C143-E146 PolarHBondContact O-N 2.95Å; E146-V148 VanDerWaalsContact C-N 3.32Å; E146-V148 PolarHBondContact O-N 3.34Å; E146-R149 PolarHBondContact O-N 2.87Å; E146-S150 PolarHBondContact O-N 2.76Å
147A98Very high96.9Very high18 Ų1853 Ų5315%0.14929%0.294CS..Hα-helixtrans-57.8-45.317600000111.2L132 C143 S144 S150 Q151 V165L132-A147 HydrophobicContact CD1-CB 4.41Å; L132-A147 HydrophobicContact CD2-CB 3.93Å; C143-A147 WeakPolarHBondContact O-CB 3.36Å; C143-A147 PolarHBondContact O-N 3.16Å; S144-A147 PolarHBondContact O-N 3.36Å; A147-S150 PolarHBondContact O-OG 3.39Å; A147-Q151 WeakPolarHBondContact O-CG 2.85Å; A147-V165 HydrophobicContact CB-CG1 4.01Å
148V98.2Very high97.1Very high1 Ų147.7 Ų47.71%0.00626%0.257CS..Hα-helixtrans-64.1-48.8175.4170.50000110.9S144 E145 E146 S150 Q151 V159 V165 M166 V189 I197 V201S144-V148 WeakPolarHBondContact O-CB 3.24Å; S144-V148 VanDerWaalsContact O-CG2 3.29Å; S144-V148 WeakPolarHBondContact O-CG2 3.28Å; S144-V148 PolarHBondContact O-N 2.89Å; E145-V148 PolarHBondContact O-N 3.15Å; E146-V148 VanDerWaalsContact C-N 3.32Å; E146-V148 PolarHBondContact O-N 3.34Å; V148-S150 PolarHBondContact O-N 2.9Å; V148-Q151 WeakPolarHBondContact O-CB 3.27Å; V148-Q151 PolarHBondContact O-N 3.35Å; V148-V159 HydrophobicContact CG1-CG1 4.31Å; V148-V159 HydrophobicContact CG2-CG1 4.38Å; V148-V165 HydrophobicContact CG2-CG1 3.9Å; V148-M166 HydrophobicContact CG2-CG 4.29Å; V148-V189 HydrophobicContact CG1-CG1 4.49Å; V148-V189 HydrophobicContact CG1-CG2 4.38Å; V148-V189 VanDerWaalsContact O-CG1 3.22Å; V148-V189 WeakPolarHBondContact O-CG1 3.21Å; V148-I197 HydrophobicContact CB-CG2 4.34Å; V148-I197 HydrophobicContact CG1-CG2 4.15Å; V148-V201 HydrophobicContact CG2-CG2 4.28Å
149R97.9Very high97.2Very high96 Ų9640.2 Ų40.236%0.36223%0.229SC..Hα-helixtrans-56.7-37.3-178.9-172.7-175.4-6496.33.5112.4E145 E146 Q151 D194 I197E145-R149 VanDerWaalsContact O-CB 3.22Å; E145-R149 WeakPolarHBondContact O-CB 3.21Å; E145-R149 PolarHBondContact O-N 2.96Å; E146-R149 PolarHBondContact O-N 2.87Å; R149-Q151 PolarHBondContact O-N 2.8Å; R149-Q151 VanDerWaalsContact O-N 3.08Å; R149-D194 IonicContact CZ-OD1 3.95Å; R149-D194 VanDerWaalsContact CZ-OD1 3.23Å; R149-D194 IonicContact NE-OD1 3.11Å; R149-D194 PolarHBondContact NE-OD1 2.92Å; R149-D194 IonicContact NH2-OD1 3.88Å; R149-D194 PolarHBondContact NH2-OD1 3.09Å; R149-I197 HydrophobicContact CB-CD1 4.07Å; R149-I197 HydrophobicContact CG-CD1 4.15Å
150S97.7Very high97.2Very high81 Ų8139.1 Ų39.157%0.56622%0.224SC*.THydrogen-bonded Turntrans-62.1-14.9178.376.20000114.2E146 A147 V148 G152E146-S150 PolarHBondContact O-N 2.76Å; A147-S150 PolarHBondContact O-OG 3.39Å; V148-S150 PolarHBondContact O-N 2.9Å; S150-G152 VanDerWaalsContact C-N 3.32Å; S150-G152 PolarHBondContact O-N 2.92Å
151Q97.4Very high97.2Very high48 Ų4839.2 Ų39.222%0.22422%0.222CC..THydrogen-bonded Turntrans-93.528.6-176.3-55.7-56.4-53.300113.8A147 V148 R149 S153 R154 V159 V165 V189A147-Q151 WeakPolarHBondContact O-CG 2.85Å; V148-Q151 WeakPolarHBondContact O-CB 3.27Å; V148-Q151 PolarHBondContact O-N 3.35Å; R149-Q151 PolarHBondContact O-N 2.8Å; R149-Q151 VanDerWaalsContact O-N 3.08Å; Q151-S153 VanDerWaalsContact C-N 3.34Å; Q151-S153 PolarHBondContact O-N 3.19Å; Q151-R154 WeakPolarHBondContact O-CB 3.48Å; Q151-R154 PolarHBondContact O-N 2.71Å; Q151-R154 VanDerWaalsContact OE1-CD 3.31Å; Q151-V159 HydrophobicContact CB-CB 4.5Å; Q151-V159 HydrophobicContact CB-CG1 4.04Å; Q151-V159 HydrophobicContact CB-CG2 3.6Å; Q151-V159 HydrophobicContact CG-CG1 4.03Å; Q151-V159 HydrophobicContact CG-CG2 4.23Å; Q151-V165 HydrophobicContact CG-CG2 3.94Å; Q151-V189 HydrophobicContact CB-CG2 4.25Å
152G93.1Very high97.3Very high18 Ų1839.3 Ų39.319%0.18622%0.22CC..THydrogen-bonded Turntrans-36.9-49.5-16600000117.4S150 R154 V189 Q190S150-G152 VanDerWaalsContact C-N 3.32Å; S150-G152 PolarHBondContact O-N 2.92Å; G152-R154 PolarHBondContact O-N 3.36Å; G152-V189 PolarHBondContact O-N 3.4Å; G152-Q190 VanDerWaalsContact O-CB 3.32Å; G152-Q190 WeakPolarHBondContact O-CB 3.18Å; G152-Q190 WeakPolarHBondContact O-CG 3.47Å; G152-Q190 PolarHBondContact O-N 3.23Å
153S95.1Very high97.3Very high83 Ų8338.6 Ų38.658%0.5821%0.208SC*.THydrogen-bonded Turntrans-79.8-14.1-173.762.10000114.8Q151 K188Q151-S153 VanDerWaalsContact C-N 3.34Å; Q151-S153 PolarHBondContact O-N 3.19Å; S153-K188 WeakPolarHBondContact O-CD 3.4Å
154R97.2Very high97.2Very high65 Ų6539.4 Ų39.425%0.24522%0.218CC..SBendtrans-86.5151.7-173.4-64173.164-173.12.8111.7Q151 G152 V159 D162 K188 V189Q151-R154 WeakPolarHBondContact O-CB 3.48Å; Q151-R154 PolarHBondContact O-N 2.71Å; Q151-R154 VanDerWaalsContact OE1-CD 3.31Å; G152-R154 PolarHBondContact O-N 3.36Å; R154-V159 HydrophobicContact CB-CG2 3.49Å; R154-V159 VanDerWaalsContact CB-CG2 3.49Å; R154-D162 IonicContact CZ-OD2 3.04Å; R154-D162 VanDerWaalsContact CZ-OD2 3.27Å; R154-D162 IonicContact NH1-OD2 2.71Å; R154-D162 PolarHBondContact NH1-OD2 2.71Å; R154-D162 IonicContact NH2-OD2 3.41Å; R154-D162 PolarHBondContact NH2-OD2 2.98Å; R154-K188 WeakPolarHBondContact O-CA 3.45Å; R154-V189 PolarHBondContact O-N 3.11Å; R154-V189 VanDerWaalsContact O-N 3.12Å
155M97.3Very high97.2Very high43 Ų4339.7 Ų39.721%0.21222%0.219CC..BIsolated β-bridgetrans-72.5144.1175-67.8177.5-79.800111.4C157 D158 V159 A186 V187M155-C157 VanDerWaalsContact C-N 3.25Å; M155-C157 PolarHBondContact O-N 3.35Å; M155-D158 PolarHBondContact O-N 2.92Å; M155-V159 WeakPolarHBondContact O-CG2 3.43Å; M155-V159 PolarHBondContact O-N 3.39Å; M155-A186 HydrophobicContact SD-CB 4.23Å; M155-V187 CarbonylContact C-O 3.6Å; M155-V187 VanDerWaalsContact CA-O 3.31Å; M155-V187 WeakPolarHBondContact CA-O 3.47Å
156L98Very high97.2Very high1 Ų138.6 Ų38.61%0.00522%0.215CC..Hα-helixtrans-56.2-38.4-179.4-64178.5000113.1D158 V159 L160 L178 L183 V187 V189 L192 L200L156-D158 VanDerWaalsContact C-N 3.26Å; L156-D158 PolarHBondContact O-N 3.49Å; L156-V159 PolarHBondContact O-N 2.74Å; L156-L160 WeakPolarHBondContact O-CB 3.49Å; L156-L160 WeakPolarHBondContact O-CG 3.31Å; L156-L160 PolarHBondContact O-N 2.81Å; L156-L178 HydrophobicContact CB-CD2 3.84Å; L156-L178 HydrophobicContact CD1-CD2 3.88Å; L156-L183 HydrophobicContact CD1-CB 3.92Å; L156-L183 HydrophobicContact CD1-CD1 3.86Å; L156-L183 HydrophobicContact CD1-CG 4.34Å; L156-V187 HydrophobicContact CD1-CB 3.89Å; L156-V187 HydrophobicContact CD1-CG1 4.08Å; L156-V187 HydrophobicContact CG-CB 4.27Å; L156-V187 HydrophobicContact CG-CG1 4.46Å; L156-V187 WeakPolarHBondContact CG-O 3.29Å; L156-V187 PolarHBondContact N-O 2.85Å; L156-V189 HydrophobicContact CD2-CG2 3.87Å; L156-L192 HydrophobicContact CD1-CD1 4.1Å; L156-L192 HydrophobicContact CD1-CD2 4.5Å; L156-L192 HydrophobicContact CD2-CD1 3.63Å; L156-L192 HydrophobicContact CD2-CG 4.47Å; L156-L192 HydrophobicContact CG-CD1 4.44Å; L156-L200 HydrophobicContact CD1-CD2 4.31Å; L156-L200 HydrophobicContact CD2-CD2 3.94Å
157C96.8Very high97.2Very high2 Ų232.5 Ų32.51%0.01419%0.186CC..Hα-helixtrans-64.3-29179.661.40000114.1M155 L161 K174 L178 P185M155-C157 VanDerWaalsContact C-N 3.25Å; M155-C157 PolarHBondContact O-N 3.35Å; C157-L161 WeakPolarHBondContact O-CG 3.26Å; C157-K174 HydrophobicContact CB-CD 4.02Å; C157-K174 WeakPolarHBondContact O-CD 3.34Å; C157-L178 HydrophobicContact CB-CD1 4.46Å; C157-P185 HydrophobicContact CB-CB 3.8Å; C157-P185 WeakPolarHBondContact CB-O 3.38Å; C157-P185 PolarHBondContact N-O 3.2Å; C157-P185 PolarHBondContact SG-O 3.41Å
158D97.4Very high97.2Very high9 Ų931.6 Ų31.65%0.04818%0.179CC..Hα-helixtrans-83.5-42.4174.9-72.8-40.7000111.2M155 L156 L160 L161 D162 G246 D247M155-D158 PolarHBondContact O-N 2.92Å; L156-D158 VanDerWaalsContact C-N 3.26Å; L156-D158 PolarHBondContact O-N 3.49Å; D158-L160 PolarHBondContact O-N 2.91Å; D158-L161 PolarHBondContact O-N 2.78Å; D158-L161 VanDerWaalsContact O-N 3.15Å; D158-D162 PolarHBondContact O-N 3.29Å; D158-D162 VanDerWaalsContact O-N 3.11Å; D158-G246 WeakPolarHBondContact OD1-CA 3.42Å; D158-G246 WeakPolarHBondContact OD2-CA 3.44Å; D158-D247 PolarHBondContact OD1-N 2.96Å; D158-D247 PolarHBondContact OD2-N 2.84Å
159V98Very high97.2Very high1 Ų131.6 Ų31.61%0.00618%0.179CC..Hα-helixtrans-59.4-47.1178.9173.70000111.3V148 Q151 R154 M155 L156 L161 D162 V165 V189V148-V159 HydrophobicContact CG1-CG1 4.31Å; V148-V159 HydrophobicContact CG2-CG1 4.38Å; Q151-V159 HydrophobicContact CB-CB 4.5Å; Q151-V159 HydrophobicContact CB-CG1 4.04Å; Q151-V159 HydrophobicContact CB-CG2 3.6Å; Q151-V159 HydrophobicContact CG-CG1 4.03Å; Q151-V159 HydrophobicContact CG-CG2 4.23Å; R154-V159 HydrophobicContact CB-CG2 3.49Å; R154-V159 VanDerWaalsContact CB-CG2 3.49Å; M155-V159 WeakPolarHBondContact O-CG2 3.43Å; M155-V159 PolarHBondContact O-N 3.39Å; L156-V159 PolarHBondContact O-N 2.74Å; V159-L161 PolarHBondContact O-N 2.91Å; V159-D162 VanDerWaalsContact O-CB 3.3Å; V159-D162 WeakPolarHBondContact O-CB 3.22Å; V159-D162 PolarHBondContact O-N 3.11Å; V159-D162 VanDerWaalsContact O-N 3.14Å; V159-V165 HydrophobicContact CG1-CG1 4.01Å; V159-V189 HydrophobicContact CB-CG2 4.42Å; V159-V189 HydrophobicContact CG1-CG2 4.34Å; V159-V189 HydrophobicContact CG2-CG2 3.87Å
160L98Very high97.1Very high3 Ų327.1 Ų27.12%0.01616%0.163CC..THydrogen-bonded Turntrans-65.7-26.3178.4-70.5178000113.2L156 D158 V169 K174 L178 L200L156-L160 WeakPolarHBondContact O-CB 3.49Å; L156-L160 WeakPolarHBondContact O-CG 3.31Å; L156-L160 PolarHBondContact O-N 2.81Å; D158-L160 PolarHBondContact O-N 2.91Å; L160-V169 HydrophobicContact CB-CG1 4.26Å; L160-V169 WeakPolarHBondContact O-CB 3.49Å; L160-V169 WeakPolarHBondContact O-CG1 3.32Å; L160-K174 HydrophobicContact CB-CG 4.12Å; L160-K174 HydrophobicContact CD1-CG 4.19Å; L160-L178 HydrophobicContact CD1-CD1 4.11Å; L160-L178 HydrophobicContact CD1-CD2 3.76Å; L160-L178 HydrophobicContact CD1-CG 3.67Å; L160-L200 HydrophobicContact CD1-CD1 4.2Å; L160-L200 HydrophobicContact CD2-CD2 4.39Å; L160-L200 HydrophobicContact CD2-CG 4.46Å
161L97.4Very high97.1Very high33 Ų3324.6 Ų24.617%0.17314%0.143CC..THydrogen-bonded Turntrans-86.4-10.4177.2-73179.2000113.2C157 D158 V159 Q163 K174 R250C157-L161 WeakPolarHBondContact O-CG 3.26Å; D158-L161 PolarHBondContact O-N 2.78Å; D158-L161 VanDerWaalsContact O-N 3.15Å; V159-L161 PolarHBondContact O-N 2.91Å; L161-Q163 PolarHBondContact O-N 2.61Å; L161-Q163 PolarHBondContact O-NE2 3.04Å; L161-K174 HydrophobicContact CD1-CD 3.81Å; L161-K174 HydrophobicContact CD2-CB 4.19Å; L161-K174 HydrophobicContact CD2-CD 4.17Å; L161-K174 HydrophobicContact CG-CD 3.74Å; L161-K174 HydrophobicContact CG-CG 4.36Å; L161-R250 HydrophobicContact CD1-CB 4.04Å; L161-R250 HydrophobicContact CD1-CG 3.92Å
162D97.3Very high97Very high45 Ų4522.4 Ų22.424%0.24113%0.133CC..  trans-71.3116.5179.3-162.1-29.9000110.5R154 D158 V159 A164 V165 M166R154-D162 IonicContact CZ-OD2 3.04Å; R154-D162 VanDerWaalsContact CZ-OD2 3.27Å; R154-D162 IonicContact NH1-OD2 2.71Å; R154-D162 PolarHBondContact NH1-OD2 2.71Å; R154-D162 IonicContact NH2-OD2 3.41Å; R154-D162 PolarHBondContact NH2-OD2 2.98Å; D158-D162 PolarHBondContact O-N 3.29Å; D158-D162 VanDerWaalsContact O-N 3.11Å; V159-D162 VanDerWaalsContact O-CB 3.3Å; V159-D162 WeakPolarHBondContact O-CB 3.22Å; V159-D162 PolarHBondContact O-N 3.11Å; V159-D162 VanDerWaalsContact O-N 3.14Å; D162-A164 PolarHBondContact O-N 2.84Å; D162-A164 WeakPolarHBondContact OD1-CB 3.3Å; D162-A164 PolarHBondContact OD1-N 3.02Å; D162-V165 HydrophobicContact CB-CB 4.17Å; D162-V165 HydrophobicContact CB-CG2 3.84Å; D162-V165 PolarHBondContact O-N 3.39Å; D162-V165 VanDerWaalsContact O-N 3.1Å; D162-M166 PolarHBondContact O-N 2.92Å
163Q96.8Very high97.3Very high62 Ų6221.6 Ų21.629%0.2912%0.124SC..THydrogen-bonded Turntrans-74.1-10.4-177.6-56.2-55.6-78.100112.7K60 L161 P167 V169K60-Q163 VanDerWaalsContact NZ-NE2 3.13Å; L161-Q163 PolarHBondContact O-N 2.61Å; L161-Q163 PolarHBondContact O-NE2 3.04Å; Q163-P167 WeakPolarHBondContact O-CB 3.43Å; Q163-P167 WeakPolarHBondContact O-CD 3.38Å; Q163-V169 PolarHBondContact NE2-O 3.18Å; Q163-V169 VanDerWaalsContact NE2-O 3.1Å
164A96.5Very high97.4Very high64 Ų6417.7 Ų17.753%0.52910%0.097SC..THydrogen-bonded Turntrans-84.5-14.917000000112.9D162D162-A164 PolarHBondContact O-N 2.84Å; D162-A164 WeakPolarHBondContact OD1-CB 3.3Å; D162-A164 PolarHBondContact OD1-N 3.02Å
165V97.5Very high97.5Very high6 Ų614.6 Ų14.64%0.0369%0.085CC..THydrogen-bonded Turntrans-104.1-50.7-180-174.10000110.6A147 V148 Q151 V159 D162A147-V165 HydrophobicContact CB-CG1 4.01Å; V148-V165 HydrophobicContact CG2-CG1 3.9Å; Q151-V165 HydrophobicContact CG-CG2 3.94Å; V159-V165 HydrophobicContact CG1-CG1 4.01Å; D162-V165 HydrophobicContact CB-CB 4.17Å; D162-V165 HydrophobicContact CB-CG2 3.84Å; D162-V165 PolarHBondContact O-N 3.39Å; D162-V165 VanDerWaalsContact O-N 3.1Å
166M97.6Very high97.5Very high0 Ų012.6 Ų12.60%08%0.075CC..SBendtrans-134.569.6-178.2-67.4-70.4-83.100110.4V134 V148 D162 G168 V169 T204V134-M166 HydrophobicContact CG1-CB 4.34Å; V134-M166 HydrophobicContact CG1-CE 3.49Å; V134-M166 VanDerWaalsContact CG1-CE 3.49Å; V134-M166 HydrophobicContact CG1-SD 4.2Å; V148-M166 HydrophobicContact CG2-CG 4.29Å; D162-M166 PolarHBondContact O-N 2.92Å; M166-G168 PolarHBondContact O-N 2.87Å; M166-V169 HydrophobicContact CB-CB 4.3Å; M166-V169 HydrophobicContact CB-CG2 3.71Å; M166-V169 PolarHBondContact O-N 2.75Å; M166-T204 HydrophobicContact CE-CG2 3.63Å
167P98.4Very high97.5Very high3 Ų312.5 Ų12.52%0.0198%0.075CC..THydrogen-bonded Turntrans-54.2127.4-179.612.2-20.4000111.1G59 L132 D133 V134 Q163G59-P167 VanDerWaalsContact CA-C 3.47Å; L132-P167 HydrophobicContact CB-CG 4.03Å; L132-P167 WeakPolarHBondContact O-CD 3.31Å; D133-P167 HydrophobicContact CB-CG 4.3Å; V134-P167 WeakPolarHBondContact CG2-O 3.48Å; V134-P167 PolarHBondContact N-O 2.95Å; V134-P167 VanDerWaalsContact N-O 3.14Å; Q163-P167 WeakPolarHBondContact O-CB 3.43Å; Q163-P167 WeakPolarHBondContact O-CD 3.38Å
168G97.2Very high97.5Very high0 Ų012.5 Ų12.50%08%0.075CC..THydrogen-bonded Turntrans107.6-26.9-179.900000114.1G4 K60 M166 G170G4-G168 WeakPolarHBondContact CA-O 3.21Å; G4-G168 PolarHBondContact N-O 3.29Å; K60-G168 WeakPolarHBondContact CE-O 3.17Å; M166-G168 PolarHBondContact O-N 2.87Å; G168-G170 PolarHBondContact O-N 3.09Å
169V98.4Very high97.5Very high0 Ų012.3 Ų12.30%07%0.073CC..  trans-67119.9178.4176.90000110.2K60 V134 L160 Q163 M166 I173 K174 T204K60-V169 WeakPolarHBondContact CE-O 3.48Å; K60-V169 PolarHBondContact NZ-O 2.81Å; V134-V169 HydrophobicContact CB-CG2 4.3Å; V134-V169 HydrophobicContact CG1-CG2 3.65Å; V134-V169 HydrophobicContact CG2-CG2 3.81Å; L160-V169 HydrophobicContact CB-CG1 4.26Å; L160-V169 WeakPolarHBondContact O-CB 3.49Å; L160-V169 WeakPolarHBondContact O-CG1 3.32Å; Q163-V169 PolarHBondContact NE2-O 3.18Å; Q163-V169 VanDerWaalsContact NE2-O 3.1Å; M166-V169 HydrophobicContact CB-CB 4.3Å; M166-V169 HydrophobicContact CB-CG2 3.71Å; M166-V169 PolarHBondContact O-N 2.75Å; V169-I173 HydrophobicContact CB-CG2 4.42Å; V169-I173 HydrophobicContact CG1-CB 4.07Å; V169-I173 HydrophobicContact CG1-CG2 3.88Å; V169-I173 HydrophobicContact CG2-CG2 4.15Å; V169-K174 HydrophobicContact CG1-CB 4.31Å; V169-T204 HydrophobicContact CG2-CG2 3.55Å
170G96.9Very high97.4Very high3 Ų312.3 Ų12.33%0.0317%0.073CC..  trans-111.6-165.9171.600000112.5E3 G168 I172 I173 K174E3-G170 VanDerWaalsContact CD-C 3.48Å; E3-G170 VanDerWaalsContact OE1-C 3.25Å; E3-G170 WeakPolarHBondContact OE1-CA 3.47Å; E3-G170 VanDerWaalsContact OE2-CA 3.26Å; E3-G170 WeakPolarHBondContact OE2-CA 3.25Å; E3-G170 PolarHBondContact OE2-N 2.99Å; G168-G170 PolarHBondContact O-N 3.09Å; G170-I172 VanDerWaalsContact C-N 3.31Å; G170-I172 PolarHBondContact O-N 3.18Å; G170-I173 PolarHBondContact O-N 3.12Å; G170-K174 WeakPolarHBondContact O-CB 3.45Å; G170-K174 PolarHBondContact O-N 2.98Å
171N96.1Very high97.3Very high28 Ų2812.3 Ų12.315%0.157%0.073CC..Hα-helixtrans-69.3-32.1-170.7-157.453.3000112.2E3 K174 N175 M251E3-N171 PolarHBondContact OE1-N 3.05Å; N171-K174 WeakPolarHBondContact OD1-CE 3.39Å; N171-K174 PolarHBondContact OD1-NZ 3.34Å; N171-N175 PolarHBondContact ND2-ND2 2.91Å; N171-N175 VanDerWaalsContact O-CG 3.3Å; N171-N175 PolarHBondContact O-N 2.9Å; N171-N175 PolarHBondContact O-ND2 3.32Å; N171-M251 VanDerWaalsContact CG-O 3.3Å; N171-M251 PolarHBondContact ND2-O 3.12Å; N171-M251 PolarHBondContact OD1-O 3.38Å
172I97.1Very high97.2Very high2 Ų210.8 Ų10.81%0.017%0.066CC..Hα-helixtrans-66.7-56.3176.4-61.1164.5000108.8M1 E3 G170 K174 N175 E176 F207 F211 L221 Y225 Y228M1-I172 HydrophobicContact CB-CD1 4.1Å; M1-I172 HydrophobicContact CG-CD1 4.31Å; M1-I172 HydrophobicContact SD-CD1 4.02Å; M1-I172 HydrophobicContact SD-CG1 4.23Å; E3-I172 WeakPolarHBondContact OE1-CB 3.42Å; E3-I172 WeakPolarHBondContact OE1-CG1 3.48Å; E3-I172 PolarHBondContact OE1-N 3.01Å; G170-I172 VanDerWaalsContact C-N 3.31Å; G170-I172 PolarHBondContact O-N 3.18Å; I172-K174 VanDerWaalsContact C-N 3.31Å; I172-K174 PolarHBondContact O-N 2.89Å; I172-N175 PolarHBondContact O-N 3.22Å; I172-E176 WeakPolarHBondContact O-CG 3.41Å; I172-E176 PolarHBondContact O-N 3.12Å; I172-E176 VanDerWaalsContact O-N 3.12Å; I172-F207 HydrophobicContact CG2-CE1 3.85Å; I172-F207 HydrophobicContact CG2-CZ 4.07Å; I172-F211 HydrophobicContact CB-CE1 4.32Å; I172-F211 HydrophobicContact CD1-CE1 4.05Å; I172-F211 HydrophobicContact CD1-CZ 4.44Å; I172-F211 HydrophobicContact CG2-CD1 4.49Å; I172-F211 HydrophobicContact CG2-CE1 4.29Å; I172-L221 HydrophobicContact CG2-CD2 4.48Å; I172-Y225 WeakPolarHBondContact CD1-OH 3.47Å; I172-Y225 HydrophobicContact CG2-CD1 4.22Å; I172-Y225 HydrophobicContact CG2-CE1 3.36Å; I172-Y228 HydrophobicContact CD1-CE1 4.27Å; I172-Y228 HydrophobicContact CG1-CD1 3.95Å; I172-Y228 HydrophobicContact CG1-CD2 4.44Å; I172-Y228 HydrophobicContact CG1-CE1 3.63Å; I172-Y228 HydrophobicContact CG1-CE2 4.15Å; I172-Y228 HydrophobicContact CG1-CG 4.33Å; I172-Y228 HydrophobicContact CG2-CD1 4.49Å
173I98.3Very high97.1Very high0 Ų08.8 Ų8.80%06%0.055CC..Hα-helixtrans-56.6-47.2-179.3-64.3161.2000110.3E3 P5 V169 G170 N175 E176 A177 T204 F207 T208 F211E3-I173 HydrophobicContact CB-CD1 4.23Å; E3-I173 WeakPolarHBondContact OE2-CD1 3.43Å; E3-I173 VanDerWaalsContact OE2-CG1 3.24Å; E3-I173 WeakPolarHBondContact OE2-CG1 3.48Å; E3-I173 PolarHBondContact OE2-N 3.46Å; P5-I173 HydrophobicContact CG-CD1 4.27Å; V169-I173 HydrophobicContact CB-CG2 4.42Å; V169-I173 HydrophobicContact CG1-CB 4.07Å; V169-I173 HydrophobicContact CG1-CG2 3.88Å; V169-I173 HydrophobicContact CG2-CG2 4.15Å; G170-I173 PolarHBondContact O-N 3.12Å; I173-N175 PolarHBondContact O-N 2.73Å; I173-E176 PolarHBondContact O-N 3.38Å; I173-A177 WeakPolarHBondContact O-CB 3.43Å; I173-A177 PolarHBondContact O-N 3.41Å; I173-T204 HydrophobicContact CG2-CG2 3.89Å; I173-F207 HydrophobicContact CB-CD1 4.27Å; I173-F207 HydrophobicContact CG1-CD1 3.91Å; I173-F207 HydrophobicContact CG1-CE1 4.28Å; I173-F207 HydrophobicContact CG2-CD1 4.44Å; I173-T208 HydrophobicContact CD1-CG2 4.25Å; I173-T208 WeakPolarHBondContact CG2-OG1 3.37Å; I173-F211 HydrophobicContact CD1-CD1 4.45Å; I173-F211 HydrophobicContact CG1-CD1 4.09Å
174K98.2Very high97.2Very high1 Ų17.1 Ų7.10%0.0045%0.047CC..Hα-helixtrans-52.8-53.4177.6-178.9-152.880.6-176.30112.9C157 L160 L161 V169 G170 N171 I172 L178 M251 T252C157-K174 HydrophobicContact CB-CD 4.02Å; C157-K174 WeakPolarHBondContact O-CD 3.34Å; L160-K174 HydrophobicContact CB-CG 4.12Å; L160-K174 HydrophobicContact CD1-CG 4.19Å; L161-K174 HydrophobicContact CD1-CD 3.81Å; L161-K174 HydrophobicContact CD2-CB 4.19Å; L161-K174 HydrophobicContact CD2-CD 4.17Å; L161-K174 HydrophobicContact CG-CD 3.74Å; L161-K174 HydrophobicContact CG-CG 4.36Å; V169-K174 HydrophobicContact CG1-CB 4.31Å; G170-K174 WeakPolarHBondContact O-CB 3.45Å; G170-K174 PolarHBondContact O-N 2.98Å; N171-K174 WeakPolarHBondContact OD1-CE 3.39Å; N171-K174 PolarHBondContact OD1-NZ 3.34Å; I172-K174 VanDerWaalsContact C-N 3.31Å; I172-K174 PolarHBondContact O-N 2.89Å; K174-L178 HydrophobicContact CG-CD1 3.96Å; K174-L178 WeakPolarHBondContact O-CB 3.29Å; K174-L178 WeakPolarHBondContact O-CD1 3.49Å; K174-L178 VanDerWaalsContact O-CG 3.25Å; K174-L178 WeakPolarHBondContact O-CG 3.42Å; K174-L178 PolarHBondContact O-N 3.16Å; K174-L178 VanDerWaalsContact O-N 3.08Å; K174-M251 PolarHBondContact NZ-O 3.27Å; K174-T252 PolarHBondContact NZ-OG1 3.36Å
175N98.1Very high97.2Very high1 Ų14.1 Ų4.11%0.0052%0.022CC..Hα-helixtrans-66.4-41.8-174.8-69.9-50.9000111.2N171 I172 I173 F179 V227 Y228 T252 Y253N171-N175 PolarHBondContact ND2-ND2 2.91Å; N171-N175 VanDerWaalsContact O-CG 3.3Å; N171-N175 PolarHBondContact O-N 2.9Å; N171-N175 PolarHBondContact O-ND2 3.32Å; I172-N175 PolarHBondContact O-N 3.22Å; I173-N175 PolarHBondContact O-N 2.73Å; N175-F179 WeakPolarHBondContact O-CB 3.42Å; N175-F179 PolarHBondContact O-N 3.4Å; N175-F179 VanDerWaalsContact O-N 3.13Å; N175-V227 HydrophobicContact CB-CG2 4.07Å; N175-V227 WeakPolarHBondContact O-CG2 3.44Å; N175-Y228 HydrophobicContact CB-CD2 4.46Å; N175-Y228 WeakPolarHBondContact ND2-CD2 3.44Å; N175-T252 WeakPolarHBondContact OD1-CA 3.45Å; N175-T252 WeakPolarHBondContact OD1-CG2 3.22Å; N175-Y253 PolarHBondContact OD1-N 2.83Å; N175-Y253 PolarHBondContact OD1-O 2.79Å
176E97.8Very high97.1Very high0 Ų05.4 Ų5.40%03%0.033CC..Hα-helixtrans-73.8-39.5-177.5-63.3-69.5139.900112.1I172 I173 F179 D180 F207 Y225 K226 V227 Y228I172-E176 WeakPolarHBondContact O-CG 3.41Å; I172-E176 PolarHBondContact O-N 3.12Å; I172-E176 VanDerWaalsContact O-N 3.12Å; I173-E176 PolarHBondContact O-N 3.38Å; E176-F179 PolarHBondContact O-N 2.94Å; E176-D180 WeakPolarHBondContact O-CB 3.48Å; E176-D180 VanDerWaalsContact O-CG 3.29Å; E176-D180 PolarHBondContact O-N 2.89Å; E176-F207 HydrophobicContact CB-CD1 4.26Å; E176-F207 HydrophobicContact CB-CD2 3.42Å; E176-F207 VanDerWaalsContact CB-CD2 3.42Å; E176-F207 HydrophobicContact CB-CE1 4.12Å; E176-F207 HydrophobicContact CB-CE2 3.31Å; E176-F207 HydrophobicContact CB-CG 3.96Å; E176-F207 HydrophobicContact CB-CZ 3.7Å; E176-F207 HydrophobicContact CG-CD2 4.16Å; E176-F207 HydrophobicContact CG-CE1 4.22Å; E176-F207 HydrophobicContact CG-CE2 3.49Å; E176-F207 VanDerWaalsContact CG-CE2 3.49Å; E176-F207 HydrophobicContact CG-CZ 3.54Å; E176-Y225 HydrophobicContact CG-CD1 4.33Å; E176-Y225 WeakPolarHBondContact OE2-CA 3.22Å; E176-K226 PolarHBondContact OE1-N 3.03Å; E176-K226 PolarHBondContact OE2-N 2.88Å; E176-V227 WeakPolarHBondContact OE1-CG2 3.37Å; E176-V227 PolarHBondContact OE1-N 2.83Å; E176-Y228 WeakPolarHBondContact OE1-CB 3.47Å; E176-Y228 PolarHBondContact OE1-N 3.14Å
177A97.4Very high97.1Very high0 Ų05.5 Ų5.50%03%0.034CC..Hα-helixtrans-64.4-45.5175.800000112I173 F179 D180 S181 T204I173-A177 WeakPolarHBondContact O-CB 3.43Å; I173-A177 PolarHBondContact O-N 3.41Å; A177-F179 VanDerWaalsContact C-N 3.27Å; A177-F179 PolarHBondContact O-N 3.12Å; A177-D180 PolarHBondContact O-N 3.46Å; A177-S181 WeakPolarHBondContact O-CB 3.44Å; A177-S181 PolarHBondContact O-N 3.1Å; A177-S181 PolarHBondContact O-OG 2.94Å; A177-S181 VanDerWaalsContact O-OG 3.05Å; A177-T204 WeakPolarHBondContact CB-OG1 3.35Å
178L97.7Very high97.1Very high2 Ų29.7 Ų9.71%0.015%0.052CC..Hα-helixtrans-62.3-36.7176.2-73.6170.6000112.5L156 C157 L160 K174 S181 G182 L183 P185 L200L156-L178 HydrophobicContact CB-CD2 3.84Å; L156-L178 HydrophobicContact CD1-CD2 3.88Å; C157-L178 HydrophobicContact CB-CD1 4.46Å; L160-L178 HydrophobicContact CD1-CD1 4.11Å; L160-L178 HydrophobicContact CD1-CD2 3.76Å; L160-L178 HydrophobicContact CD1-CG 3.67Å; K174-L178 HydrophobicContact CG-CD1 3.96Å; K174-L178 WeakPolarHBondContact O-CB 3.29Å; K174-L178 WeakPolarHBondContact O-CD1 3.49Å; K174-L178 VanDerWaalsContact O-CG 3.25Å; K174-L178 WeakPolarHBondContact O-CG 3.42Å; K174-L178 PolarHBondContact O-N 3.16Å; K174-L178 VanDerWaalsContact O-N 3.08Å; L178-S181 PolarHBondContact O-N 2.96Å; L178-G182 PolarHBondContact O-N 2.66Å; L178-L183 HydrophobicContact CD2-CB 4.23Å; L178-L183 PolarHBondContact O-N 3.29Å; L178-P185 HydrophobicContact CD1-CB 3.86Å; L178-L200 HydrophobicContact CD2-CD1 4.01Å
179F97.3Very high97.1Very high5 Ų59.8 Ų9.82%0.0225%0.053CC..Hα-helixtrans-65.5-48.2174177-90.7000111.6N175 E176 A177 S181 G182 K226 V227 C233 Q235 C255 C258 Q259N175-F179 WeakPolarHBondContact O-CB 3.42Å; N175-F179 PolarHBondContact O-N 3.4Å; N175-F179 VanDerWaalsContact O-N 3.13Å; E176-F179 PolarHBondContact O-N 2.94Å; A177-F179 VanDerWaalsContact C-N 3.27Å; A177-F179 PolarHBondContact O-N 3.12Å; F179-S181 PolarHBondContact O-N 3.25Å; F179-G182 PolarHBondContact O-N 3.43Å; F179-K226 HydrophobicContact CD1-CB 3.71Å; F179-K226 HydrophobicContact CD1-CD 3.63Å; F179-K226 HydrophobicContact CD1-CG 4.32Å; F179-K226 HydrophobicContact CE1-CB 3.67Å; F179-K226 HydrophobicContact CE1-CD 3.35Å; F179-K226 HydrophobicContact CE1-CG 4.15Å; F179-K226 HydrophobicContact CG-CB 4.42Å; F179-K226 HydrophobicContact CZ-CB 4.29Å; F179-K226 HydrophobicContact CZ-CD 4.46Å; F179-V227 HydrophobicContact CB-CG1 3.89Å; F179-V227 HydrophobicContact CB-CG2 3.93Å; F179-V227 HydrophobicContact CD1-CG1 4.39Å; F179-V227 HydrophobicContact CD2-CG1 3.15Å; F179-V227 HydrophobicContact CE2-CG1 3.72Å; F179-V227 HydrophobicContact CG-CG1 3.53Å; F179-V227 HydrophobicContact CG-CG2 4.39Å; F179-C233 WeakPolarHBondContact CE2-SG 3.46Å; F179-Q235 HydrophobicContact CZ-CB 3.84Å; F179-C255 HydrophobicContact CD2-CB 4.31Å; F179-C255 HydrophobicContact CE2-CB 4.03Å; F179-C258 HydrophobicContact CE2-CB 3.82Å; F179-C258 HydrophobicContact CZ-CB 4.45Å; F179-Q259 HydrophobicContact CD2-CG 4.32Å
180D95.3Very high97Very high0 Ų016.1 Ų16.10%08%0.082CC..Hα-helixtrans-63.9-25.3178.6-71.3-30.2000112.2E176 A177 M203 K226 R274E176-D180 WeakPolarHBondContact O-CB 3.48Å; E176-D180 VanDerWaalsContact O-CG 3.29Å; E176-D180 PolarHBondContact O-N 2.89Å; A177-D180 PolarHBondContact O-N 3.46Å; D180-M203 HydrophobicContact CB-CB 4.12Å; D180-M203 HydrophobicContact CB-CG 4.02Å; D180-M203 HydrophobicContact CB-SD 4.02Å; D180-K226 WeakPolarHBondContact OD1-CE 3.28Å; D180-K226 IonicContact OD1-NZ 2.83Å; D180-K226 PolarHBondContact OD1-NZ 3.42Å; D180-R274 IonicContact OD1-NE 3.23Å; D180-R274 IonicContact OD1-NH2 3.04Å; D180-R274 IonicContact OD2-CZ 3.89Å; D180-R274 IonicContact OD2-NE 2.69Å; D180-R274 PolarHBondContact OD2-NE 3.41Å; D180-R274 IonicContact OD2-NH2 3.99Å; D180-R274 PolarHBondContact OD2-NH2 3.25Å
181S95.8Very high97Very high3 Ų320.3 Ų20.32%0.02110%0.101CC..THydrogen-bonded Turntrans-86.4-3.1171.9-560000114.8A177 L178 F179 L183 L200 L271A177-S181 WeakPolarHBondContact O-CB 3.44Å; A177-S181 PolarHBondContact O-N 3.1Å; A177-S181 PolarHBondContact O-OG 2.94Å; A177-S181 VanDerWaalsContact O-OG 3.05Å; L178-S181 PolarHBondContact O-N 2.96Å; F179-S181 PolarHBondContact O-N 3.25Å; S181-L183 PolarHBondContact O-N 2.92Å; S181-L200 WeakPolarHBondContact OG-CA 3.37Å; S181-L200 WeakPolarHBondContact OG-CD1 3.24Å; S181-L271 VanDerWaalsContact O-CD1 3.23Å; S181-L271 WeakPolarHBondContact O-CD1 3.26Å
182G95.3Very high97Very high1 Ų119.9 Ų19.91%0.0110%0.099CC..THydrogen-bonded Turntrans63.218.6-176.900000114.2L178 F179 Q259 K260 L266L178-G182 PolarHBondContact O-N 2.66Å; F179-G182 PolarHBondContact O-N 3.43Å; G182-Q259 WeakPolarHBondContact O-CA 3.35Å; G182-K260 PolarHBondContact O-N 3.44Å; G182-L266 WeakPolarHBondContact O-CD1 3.42Å
183L96.6Very high96.9Very high3 Ų323.2 Ų23.22%0.01612%0.119CC..BIsolated β-bridgetrans-101.2130.5-172.9-71.9171.3000111.2L156 L178 S181 L192 L200 Q259 P263 L266L156-L183 HydrophobicContact CD1-CB 3.92Å; L156-L183 HydrophobicContact CD1-CD1 3.86Å; L156-L183 HydrophobicContact CD1-CG 4.34Å; L178-L183 HydrophobicContact CD2-CB 4.23Å; L178-L183 PolarHBondContact O-N 3.29Å; S181-L183 PolarHBondContact O-N 2.92Å; L183-L192 HydrophobicContact CD1-CD1 4.15Å; L183-L192 HydrophobicContact CD1-CD2 4.07Å; L183-L192 HydrophobicContact CD2-CD2 3.58Å; L183-L192 HydrophobicContact CG-CD2 4.49Å; L183-L200 HydrophobicContact CD1-CB 4.31Å; L183-L200 HydrophobicContact CD1-CD1 4.38Å; L183-L200 HydrophobicContact CD1-CD2 4.25Å; L183-Q259 PolarHBondContact O-NE2 3.43Å; L183-P263 HydrophobicContact CD2-CB 3.94Å; L183-L266 HydrophobicContact CD2-CD1 3.5Å; L183-L266 HydrophobicContact CG-CD1 4.35Å
184H97.1Very high96.8Very high28 Ų2827.4 Ų27.413%0.1314%0.142CC..  trans-69.3136.5173.4-175.9-83000110.5A186 V187 F254 Q259 K260H184-A186 VanDerWaalsContact CE1-CB 3.49Å; H184-A186 WeakPolarHBondContact CE1-CB 3.4Å; H184-A186 WeakPolarHBondContact ND1-CB 3.38Å; H184-A186 PolarHBondContact ND1-N 3.13Å; H184-A186 VanDerWaalsContact ND1-N 3.13Å; H184-A186 PolarHBondContact O-N 2.91Å; H184-A186 VanDerWaalsContact O-N 3.07Å; H184-V187 HydrophobicContact CB-CG2 4.03Å; H184-V187 WeakPolarHBondContact O-CB 3.46Å; H184-V187 VanDerWaalsContact O-CG2 3.31Å; H184-V187 WeakPolarHBondContact O-CG2 3.34Å; H184-V187 PolarHBondContact O-N 3.11Å; H184-F254 AromaticContact CD2-CD2 3.71Å; H184-F254 AromaticContact CD2-CE2 3.37Å; H184-F254 WeakPolarHBondContact CD2-CE2 3.34Å; H184-F254 AromaticContact NE2-CD2 3.85Å; H184-F254 AromaticContact NE2-CE2 3.13Å; H184-F254 WeakPolarHBondContact NE2-CE2 3.36Å; H184-F254 AromaticContact NE2-CZ 3.39Å; H184-F254 WeakPolarHBondContact NE2-CZ 3.28Å; H184-Q259 HydrophobicContact CB-CB 4.49Å; H184-K260 WeakPolarHBondContact CB-O 3.33Å; H184-K260 PolarHBondContact N-O 2.83Å
185P97.4Very high96.6Very high0 Ų031.2 Ų31.20%017%0.165CC..THydrogen-bonded Turntrans-62.4-21.8-17324.5-37000115C157 L178 L245 T252 F254C157-P185 HydrophobicContact CB-CB 3.8Å; C157-P185 WeakPolarHBondContact CB-O 3.38Å; C157-P185 PolarHBondContact N-O 3.2Å; C157-P185 PolarHBondContact SG-O 3.41Å; L178-P185 HydrophobicContact CD1-CB 3.86Å; P185-L245 HydrophobicContact CB-CD2 3.69Å; P185-L245 HydrophobicContact CG-CD2 3.67Å; P185-T252 HydrophobicContact CB-CG2 3.65Å; P185-T252 HydrophobicContact CG-CG2 3.64Å; P185-F254 HydrophobicContact CG-CB 4.16Å; P185-F254 HydrophobicContact CG-CD1 3.86Å; P185-F254 HydrophobicContact CG-CD2 4.5Å; P185-F254 HydrophobicContact CG-CE1 4.37Å; P185-F254 HydrophobicContact CG-CG 3.93Å
186A96.3Very high96.5Very high33 Ų3331.6 Ų31.627%0.27317%0.167SC..THydrogen-bonded Turntrans-87.7-3.5177.600000114.5M155 H184 L245M155-A186 HydrophobicContact SD-CB 4.23Å; H184-A186 VanDerWaalsContact CE1-CB 3.49Å; H184-A186 WeakPolarHBondContact CE1-CB 3.4Å; H184-A186 WeakPolarHBondContact ND1-CB 3.38Å; H184-A186 PolarHBondContact ND1-N 3.13Å; H184-A186 VanDerWaalsContact ND1-N 3.13Å; H184-A186 PolarHBondContact O-N 2.91Å; H184-A186 VanDerWaalsContact O-N 3.07Å; A186-L245 HydrophobicContact CB-CD1 4.33Å; A186-L245 HydrophobicContact CB-CD2 3.97Å
187V96.9Very high96.5Very high3 Ų331.8 Ų31.82%0.01817%0.168CC..  trans-58.7141.4173.9171.10000108.8M155 L156 H184 Q191 L192 G261 P263M155-V187 CarbonylContact C-O 3.6Å; M155-V187 VanDerWaalsContact CA-O 3.31Å; M155-V187 WeakPolarHBondContact CA-O 3.47Å; L156-V187 HydrophobicContact CD1-CB 3.89Å; L156-V187 HydrophobicContact CD1-CG1 4.08Å; L156-V187 HydrophobicContact CG-CB 4.27Å; L156-V187 HydrophobicContact CG-CG1 4.46Å; L156-V187 WeakPolarHBondContact CG-O 3.29Å; L156-V187 PolarHBondContact N-O 2.85Å; H184-V187 HydrophobicContact CB-CG2 4.03Å; H184-V187 WeakPolarHBondContact O-CB 3.46Å; H184-V187 VanDerWaalsContact O-CG2 3.31Å; H184-V187 WeakPolarHBondContact O-CG2 3.34Å; H184-V187 PolarHBondContact O-N 3.11Å; V187-Q191 HydrophobicContact CG1-CB 4.19Å; V187-L192 HydrophobicContact CG1-CD2 3.74Å; V187-L192 HydrophobicContact CG1-CG 4.34Å; V187-G261 WeakPolarHBondContact CG2-O 3.43Å; V187-P263 HydrophobicContact CG1-CB 4.47Å; V187-P263 HydrophobicContact CG1-CG 4Å
188K97.3Very high96.5Very high90 Ų9038.6 Ų38.639%0.39119%0.193SC..BIsolated β-bridgetrans-88.9147174.2-66.1-178.5175.7-178.10110.3S153 R154 Q190 Q191S153-K188 WeakPolarHBondContact O-CD 3.4Å; R154-K188 WeakPolarHBondContact O-CA 3.45Å; K188-Q190 VanDerWaalsContact C-N 3.25Å; K188-Q190 HydrophobicContact CB-CG 4.15Å; K188-Q190 PolarHBondContact O-N 3.3Å; K188-Q191 HydrophobicContact CB-CG 4.23Å; K188-Q191 WeakPolarHBondContact O-CB 3.26Å; K188-Q191 PolarHBondContact O-N 3.04Å
189V97.4Very high96.4Very high3 Ų339.3 Ų39.32%0.01820%0.197CC..G310 helixtrans-54.3-42.9179.9170.50000112V148 Q151 G152 R154 L156 V159 Q191 L192V148-V189 HydrophobicContact CG1-CG1 4.49Å; V148-V189 HydrophobicContact CG1-CG2 4.38Å; V148-V189 VanDerWaalsContact O-CG1 3.22Å; V148-V189 WeakPolarHBondContact O-CG1 3.21Å; Q151-V189 HydrophobicContact CB-CG2 4.25Å; G152-V189 PolarHBondContact O-N 3.4Å; R154-V189 PolarHBondContact O-N 3.11Å; R154-V189 VanDerWaalsContact O-N 3.12Å; L156-V189 HydrophobicContact CD2-CG2 3.87Å; V159-V189 HydrophobicContact CB-CG2 4.42Å; V159-V189 HydrophobicContact CG1-CG2 4.34Å; V159-V189 HydrophobicContact CG2-CG2 3.87Å; V189-Q191 PolarHBondContact O-N 3.31Å; V189-L192 WeakPolarHBondContact O-CB 3.44Å; V189-L192 PolarHBondContact O-N 2.86Å
190Q96.8Very high96.3Very high133 Ų13339.1 Ų39.162%0.62120%0.196SC*.G310 helixtrans-62.6-13.3-179.369.4-175.940.300114.4G152 K188G152-Q190 VanDerWaalsContact O-CB 3.32Å; G152-Q190 WeakPolarHBondContact O-CB 3.18Å; G152-Q190 WeakPolarHBondContact O-CG 3.47Å; G152-Q190 PolarHBondContact O-N 3.23Å; K188-Q190 VanDerWaalsContact C-N 3.25Å; K188-Q190 HydrophobicContact CB-CG 4.15Å; K188-Q190 PolarHBondContact O-N 3.3Å
191Q96.6Very high96.5Very high91 Ų9139.2 Ų39.243%0.42520%0.196SC..G310 helixtrans-87.9-10.7176.5-59.8176.1-61.800112.1V187 K188 V189 P263V187-Q191 HydrophobicContact CG1-CB 4.19Å; K188-Q191 HydrophobicContact CB-CG 4.23Å; K188-Q191 WeakPolarHBondContact O-CB 3.26Å; K188-Q191 PolarHBondContact O-N 3.04Å; V189-Q191 PolarHBondContact O-N 3.31Å; Q191-P263 HydrophobicContact CB-CG 3.82Å; Q191-P263 VanDerWaalsContact O-CG 3.25Å; Q191-P263 WeakPolarHBondContact O-CG 3.45Å
192L96.6Very high96.5Very high18 Ų1842.6 Ų42.69%0.09421%0.211CC..SBendtrans-86.5144.9-178.6-60.6-171.6000111.6L156 L183 V187 V189 Q196 I197 L200 P263L156-L192 HydrophobicContact CD1-CD1 4.1Å; L156-L192 HydrophobicContact CD1-CD2 4.5Å; L156-L192 HydrophobicContact CD2-CD1 3.63Å; L156-L192 HydrophobicContact CD2-CG 4.47Å; L156-L192 HydrophobicContact CG-CD1 4.44Å; L183-L192 HydrophobicContact CD1-CD1 4.15Å; L183-L192 HydrophobicContact CD1-CD2 4.07Å; L183-L192 HydrophobicContact CD2-CD2 3.58Å; L183-L192 HydrophobicContact CG-CD2 4.49Å; V187-L192 HydrophobicContact CG1-CD2 3.74Å; V187-L192 HydrophobicContact CG1-CG 4.34Å; V189-L192 WeakPolarHBondContact O-CB 3.44Å; V189-L192 PolarHBondContact O-N 2.86Å; L192-Q196 HydrophobicContact CB-CB 4.22Å; L192-Q196 HydrophobicContact CD2-CB 4.32Å; L192-I197 HydrophobicContact CB-CD1 4.3Å; L192-I197 HydrophobicContact CB-CG1 3.76Å; L192-I197 HydrophobicContact CD1-CG1 3.96Å; L192-L200 HydrophobicContact CD1-CD2 4.39Å; L192-P263 HydrophobicContact CD2-CB 3.79Å; L192-P263 HydrophobicContact CD2-CG 4.11Å
193T95.8Very high96.5Very high72 Ų7242.6 Ų42.644%0.44221%0.21SC..  trans-78.8160.9165.169.60000110.7V195 Q196 I197T193-V195 PolarHBondContact O-N 3.1Å; T193-Q196 WeakPolarHBondContact O-CB 3.45Å; T193-Q196 PolarHBondContact O-N 3.21Å; T193-Q196 WeakPolarHBondContact OG1-CG 3.45Å; T193-Q196 PolarHBondContact OG1-N 3.48Å; T193-I197 PolarHBondContact O-N 2.85Å
194D94.9Very high96.6Very high88 Ų8842.5 Ų42.547%0.47121%0.21SC..Hα-helixtrans-58.5-35.1176.6-76.8-39.8000112.9R149 Q196 I197 R198R149-D194 IonicContact CZ-OD1 3.95Å; R149-D194 VanDerWaalsContact CZ-OD1 3.23Å; R149-D194 IonicContact NE-OD1 3.11Å; R149-D194 PolarHBondContact NE-OD1 2.92Å; R149-D194 IonicContact NH2-OD1 3.88Å; R149-D194 PolarHBondContact NH2-OD1 3.09Å; D194-Q196 VanDerWaalsContact C-N 3.31Å; D194-Q196 PolarHBondContact O-N 2.85Å; D194-I197 PolarHBondContact O-N 3.26Å; D194-R198 WeakPolarHBondContact O-CB 3.42Å; D194-R198 PolarHBondContact O-N 2.94Å
195V95.3Very high96.6Very high82 Ų8242.3 Ų42.350%0.49721%0.208SC..Hα-helixtrans-63.3-40.2175.9-178.70000110.7T193 H199 V268T193-V195 PolarHBondContact O-N 3.1Å; V195-H199 WeakPolarHBondContact O-CB 3.34Å; V195-H199 PolarHBondContact O-N 3.23Å; V195-V268 HydrophobicContact CG1-CB 4.29Å; V195-V268 HydrophobicContact CG1-CG1 4.5Å; V195-V268 HydrophobicContact CG1-CG2 4.17Å
196Q95.8Very high96.5Very high8 Ų843 Ų434%0.03721%0.212CC..Hα-helixtrans-70.6-39.3177.7-69.7168.6-15.400112.2L192 T193 D194 H199 L200 P263 V268L192-Q196 HydrophobicContact CB-CB 4.22Å; L192-Q196 HydrophobicContact CD2-CB 4.32Å; T193-Q196 WeakPolarHBondContact O-CB 3.45Å; T193-Q196 PolarHBondContact O-N 3.21Å; T193-Q196 WeakPolarHBondContact OG1-CG 3.45Å; T193-Q196 PolarHBondContact OG1-N 3.48Å; D194-Q196 VanDerWaalsContact C-N 3.31Å; D194-Q196 PolarHBondContact O-N 2.85Å; Q196-H199 PolarHBondContact O-N 3.27Å; Q196-L200 WeakPolarHBondContact O-CB 3.32Å; Q196-L200 PolarHBondContact O-N 3.15Å; Q196-P263 PolarHBondContact NE2-O 2.78Å; Q196-V268 HydrophobicContact CG-CG2 3.97Å
197I97.3Very high96.5Very high4 Ų441.5 Ų41.52%0.02120%0.199CC..Hα-helixtrans-62.1-49.3174.9-66.1174.9000110E145 V148 R149 L192 T193 D194 H199 L200 V201E145-I197 HydrophobicContact CB-CG2 4.13Å; E145-I197 HydrophobicContact CG-CG2 4.23Å; V148-I197 HydrophobicContact CB-CG2 4.34Å; V148-I197 HydrophobicContact CG1-CG2 4.15Å; R149-I197 HydrophobicContact CB-CD1 4.07Å; R149-I197 HydrophobicContact CG-CD1 4.15Å; L192-I197 HydrophobicContact CB-CD1 4.3Å; L192-I197 HydrophobicContact CB-CG1 3.76Å; L192-I197 HydrophobicContact CD1-CG1 3.96Å; T193-I197 PolarHBondContact O-N 2.85Å; D194-I197 PolarHBondContact O-N 3.26Å; I197-H199 VanDerWaalsContact C-N 3.32Å; I197-H199 PolarHBondContact O-N 2.87Å; I197-L200 PolarHBondContact O-N 3.23Å; I197-V201 WeakPolarHBondContact O-CG2 3.45Å; I197-V201 PolarHBondContact O-N 3.42Å
198R96.4Very high96.5Very high143 Ų14341.3 Ų41.354%0.5420%0.198SC..Hα-helixtrans-55.9-46.4175.4-178.5-178.9-56.2156.45.5111.8E145 D194 L200 V201 K202E145-R198 HydrophobicContact CG-CB 4.47Å; E145-R198 WeakPolarHBondContact OE1-CG 3.12Å; E145-R198 IonicContact OE2-NE 3.77Å; D194-R198 WeakPolarHBondContact O-CB 3.42Å; D194-R198 PolarHBondContact O-N 2.94Å; R198-L200 PolarHBondContact O-N 3.4Å; R198-V201 PolarHBondContact O-N 2.69Å; R198-K202 WeakPolarHBondContact O-CB 3.38Å; R198-K202 PolarHBondContact O-N 2.91Å
199H95.6Very high96.4Very high18 Ų1838.4 Ų38.48%0.08319%0.187CC..Hα-helixtrans-63.4-41.7177.9-172.7-110.4000112.5V195 Q196 I197 K202 M203 V268V195-H199 WeakPolarHBondContact O-CB 3.34Å; V195-H199 PolarHBondContact O-N 3.23Å; Q196-H199 PolarHBondContact O-N 3.27Å; I197-H199 VanDerWaalsContact C-N 3.32Å; I197-H199 PolarHBondContact O-N 2.87Å; H199-K202 WeakPolarHBondContact O-CB 3.49Å; H199-K202 PolarHBondContact O-N 2.82Å; H199-M203 WeakPolarHBondContact O-CG 3.41Å; H199-M203 PolarHBondContact O-N 2.83Å; H199-V268 HydrophobicContact CB-CG1 3.69Å; H199-V268 HydrophobicContact CB-CG2 4.38Å; H199-V268 VanDerWaalsContact CD2-CG1 3.46Å; H199-V268 WeakPolarHBondContact CD2-CG1 3.31Å; H199-V268 VanDerWaalsContact CG-CG1 3.41Å
200L97Very high96.4Very high1 Ų139.9 Ų39.91%0.00519%0.194CC..Hα-helixtrans-62.6-45.7177.3177.861.5000112.2L156 L160 L178 S181 L183 L192 Q196 I197 R198 K202 M203 T204L156-L200 HydrophobicContact CD1-CD2 4.31Å; L156-L200 HydrophobicContact CD2-CD2 3.94Å; L160-L200 HydrophobicContact CD1-CD1 4.2Å; L160-L200 HydrophobicContact CD2-CD2 4.39Å; L160-L200 HydrophobicContact CD2-CG 4.46Å; L178-L200 HydrophobicContact CD2-CD1 4.01Å; S181-L200 WeakPolarHBondContact OG-CA 3.37Å; S181-L200 WeakPolarHBondContact OG-CD1 3.24Å; L183-L200 HydrophobicContact CD1-CB 4.31Å; L183-L200 HydrophobicContact CD1-CD1 4.38Å; L183-L200 HydrophobicContact CD1-CD2 4.25Å; L192-L200 HydrophobicContact CD1-CD2 4.39Å; Q196-L200 WeakPolarHBondContact O-CB 3.32Å; Q196-L200 PolarHBondContact O-N 3.15Å; I197-L200 PolarHBondContact O-N 3.23Å; R198-L200 PolarHBondContact O-N 3.4Å; L200-K202 VanDerWaalsContact C-N 3.33Å; L200-M203 PolarHBondContact O-N 3.2Å; L200-T204 WeakPolarHBondContact O-CB 3.22Å; L200-T204 PolarHBondContact O-N 2.91Å; L200-T204 PolarHBondContact O-OG1 3.23Å
201V97.9Very high96.4Very high1 Ų133.5 Ų33.51%0.00616%0.164CC..Hα-helixtrans-61.2-44.8176.1172.40000110.2F139 E145 V148 I197 R198 T204 R205F139-V201 HydrophobicContact CE1-CG1 4.45Å; F139-V201 HydrophobicContact CZ-CG1 3.9Å; E145-V201 HydrophobicContact CG-CB 4.17Å; E145-V201 HydrophobicContact CG-CG1 4.43Å; E145-V201 HydrophobicContact CG-CG2 3.93Å; V148-V201 HydrophobicContact CG2-CG2 4.28Å; I197-V201 WeakPolarHBondContact O-CG2 3.45Å; I197-V201 PolarHBondContact O-N 3.42Å; R198-V201 PolarHBondContact O-N 2.69Å; V201-T204 WeakPolarHBondContact O-CB 3.5Å; V201-T204 PolarHBondContact O-N 3.46Å; V201-R205 PolarHBondContact O-N 2.69Å
202K95.6Very high96.3Very high75 Ų7531.2 Ų31.233%0.32615%0.152SC..Hα-helixtrans-57.6-53175.3-172.7-172.1-178.4-65.80111.9R198 H199 L200 T204 R205 D206R198-K202 WeakPolarHBondContact O-CB 3.38Å; R198-K202 PolarHBondContact O-N 2.91Å; H199-K202 WeakPolarHBondContact O-CB 3.49Å; H199-K202 PolarHBondContact O-N 2.82Å; L200-K202 VanDerWaalsContact C-N 3.33Å; K202-T204 VanDerWaalsContact C-N 3.27Å; K202-T204 PolarHBondContact O-N 3.4Å; K202-R205 PolarHBondContact O-N 3.17Å; K202-R205 VanDerWaalsContact O-N 3.16Å; K202-D206 IonicContact NZ-OD2 2.78Å; K202-D206 PolarHBondContact NZ-OD2 3.17Å; K202-D206 WeakPolarHBondContact O-CB 3.42Å; K202-D206 VanDerWaalsContact O-CG 3.28Å; K202-D206 PolarHBondContact O-N 2.8Å
203M96.1Very high96.2Very high1 Ų136.2 Ų36.21%0.00517%0.173CC..Hα-helixtrans-63.1-35.1-179.1-68.8-55.299.300112.3D180 H199 L200 D206 F207D180-M203 HydrophobicContact CB-CB 4.12Å; D180-M203 HydrophobicContact CB-CG 4.02Å; D180-M203 HydrophobicContact CB-SD 4.02Å; H199-M203 WeakPolarHBondContact O-CG 3.41Å; H199-M203 PolarHBondContact O-N 2.83Å; L200-M203 PolarHBondContact O-N 3.2Å; M203-D206 VanDerWaalsContact CE-OD2 3.29Å; M203-D206 WeakPolarHBondContact CE-OD2 3.25Å; M203-F207 WeakPolarHBondContact O-CB 3.43Å; M203-F207 PolarHBondContact O-N 2.82Å
204T97.9Very high96.2Very high0 Ų032.9 Ų32.90%015%0.153CC..Hα-helixtrans-62.2-47.5173.9-58.40000111.2V134 M166 V169 I173 A177 L200 V201 K202 T208V134-T204 HydrophobicContact CG1-CG2 4.36Å; M166-T204 HydrophobicContact CE-CG2 3.63Å; V169-T204 HydrophobicContact CG2-CG2 3.55Å; I173-T204 HydrophobicContact CG2-CG2 3.89Å; A177-T204 WeakPolarHBondContact CB-OG1 3.35Å; L200-T204 WeakPolarHBondContact O-CB 3.22Å; L200-T204 PolarHBondContact O-N 2.91Å; L200-T204 PolarHBondContact O-OG1 3.23Å; V201-T204 WeakPolarHBondContact O-CB 3.5Å; V201-T204 PolarHBondContact O-N 3.46Å; K202-T204 VanDerWaalsContact C-N 3.27Å; K202-T204 PolarHBondContact O-N 3.4Å; T204-T208 WeakPolarHBondContact O-CB 3.48Å; T204-T208 PolarHBondContact O-N 3.25Å; T204-T208 VanDerWaalsContact O-N 3.11Å; T204-T208 PolarHBondContact O-OG1 2.89Å
205R97Very high96.1Very high24 Ų2433.4 Ų33.49%0.09115%0.148CC..Hα-helixtrans-65.9-45.5177.6-178.161.9180-159-5.1111.6D133 V134 S136 F139 V201 K202 F207 T208 L209D133-R205 PolarHBondContact O-NH1 3.23Å; V134-R205 VanDerWaalsContact O-CD 3.28Å; V134-R205 WeakPolarHBondContact O-CD 3.39Å; V134-R205 PolarHBondContact O-NH1 2.77Å; S136-R205 VanDerWaalsContact O-CZ 3.3Å; S136-R205 PolarHBondContact O-NH1 3.35Å; S136-R205 PolarHBondContact O-NH2 2.93Å; F139-R205 HydrophobicContact CD1-CG 4.03Å; F139-R205 HydrophobicContact CE1-CB 4Å; F139-R205 HydrophobicContact CE1-CG 3.83Å; F139-R205 HydrophobicContact CZ-CB 4.3Å; F139-R205 HydrophobicContact CZ-CG 4.49Å; V201-R205 PolarHBondContact O-N 2.69Å; K202-R205 PolarHBondContact O-N 3.17Å; K202-R205 VanDerWaalsContact O-N 3.16Å; R205-F207 PolarHBondContact O-N 2.87Å; R205-T208 WeakPolarHBondContact O-CB 3.48Å; R205-T208 PolarHBondContact O-N 3.11Å; R205-T208 VanDerWaalsContact O-N 3.11Å; R205-L209 HydrophobicContact CG-CD1 4.32Å; R205-L209 WeakPolarHBondContact O-CG 3.43Å; R205-L209 PolarHBondContact O-N 3.35Å
206D95.8Very high96Very high16 Ų1635.9 Ų35.99%0.08615%0.152CC..Hα-helixtrans-60.4-46.3-179.7-71.6-17000112.1K202 M203 T208 L209 L210K202-D206 IonicContact NZ-OD2 2.78Å; K202-D206 PolarHBondContact NZ-OD2 3.17Å; K202-D206 WeakPolarHBondContact O-CB 3.42Å; K202-D206 VanDerWaalsContact O-CG 3.28Å; K202-D206 PolarHBondContact O-N 2.8Å; M203-D206 VanDerWaalsContact CE-OD2 3.29Å; M203-D206 WeakPolarHBondContact CE-OD2 3.25Å; D206-T208 VanDerWaalsContact C-N 3.29Å; D206-T208 PolarHBondContact O-N 3.12Å; D206-L209 PolarHBondContact O-N 3.43Å; D206-L210 PolarHBondContact O-N 3.3Å
207F96.8Very high95.8Very high0 Ų039.4 Ų39.40%018%0.178CC..Hα-helixtrans-62.9-39.1175.4-170.1-84.9000111.7I172 I173 E176 M203 R205 L210 F211 L221 Y225 R274I172-F207 HydrophobicContact CG2-CE1 3.85Å; I172-F207 HydrophobicContact CG2-CZ 4.07Å; I173-F207 HydrophobicContact CB-CD1 4.27Å; I173-F207 HydrophobicContact CG1-CD1 3.91Å; I173-F207 HydrophobicContact CG1-CE1 4.28Å; I173-F207 HydrophobicContact CG2-CD1 4.44Å; E176-F207 HydrophobicContact CB-CD1 4.26Å; E176-F207 HydrophobicContact CB-CD2 3.42Å; E176-F207 VanDerWaalsContact CB-CD2 3.42Å; E176-F207 HydrophobicContact CB-CE1 4.12Å; E176-F207 HydrophobicContact CB-CE2 3.31Å; E176-F207 HydrophobicContact CB-CG 3.96Å; E176-F207 HydrophobicContact CB-CZ 3.7Å; E176-F207 HydrophobicContact CG-CD2 4.16Å; E176-F207 HydrophobicContact CG-CE1 4.22Å; E176-F207 HydrophobicContact CG-CE2 3.49Å; E176-F207 VanDerWaalsContact CG-CE2 3.49Å; E176-F207 HydrophobicContact CG-CZ 3.54Å; M203-F207 WeakPolarHBondContact O-CB 3.43Å; M203-F207 PolarHBondContact O-N 2.82Å; R205-F207 PolarHBondContact O-N 2.87Å; F207-L210 PolarHBondContact O-N 3.24Å; F207-F211 HydrophobicContact CE1-CB 4.42Å; F207-F211 HydrophobicContact CE1-CD1 4.12Å; F207-F211 WeakPolarHBondContact O-CB 3.3Å; F207-F211 PolarHBondContact O-N 3.2Å; F207-L221 HydrophobicContact CZ-CD1 4.41Å; F207-Y225 HydrophobicContact CZ-CD1 4.24Å; F207-Y225 HydrophobicContact CZ-CE1 4.22Å; F207-R274 VanDerWaalsContact CD2-NH2 3.26Å
208T97.3Very high95.5Very high0 Ų042.4 Ų42.40%021%0.209CC..Hα-helixtrans-62.9-43.7178.7-61.30000111.6P5 V134 C135 I173 T204 R205 D206 F211 Y212P5-T208 HydrophobicContact CG-CG2 3.67Å; V134-T208 HydrophobicContact CB-CG2 4.05Å; V134-T208 HydrophobicContact CG2-CG2 3.74Å; V134-T208 WeakPolarHBondContact O-CG2 3.48Å; C135-T208 WeakPolarHBondContact SG-CG2 3.44Å; I173-T208 HydrophobicContact CD1-CG2 4.25Å; I173-T208 WeakPolarHBondContact CG2-OG1 3.37Å; T204-T208 WeakPolarHBondContact O-CB 3.48Å; T204-T208 PolarHBondContact O-N 3.25Å; T204-T208 VanDerWaalsContact O-N 3.11Å; T204-T208 PolarHBondContact O-OG1 2.89Å; R205-T208 WeakPolarHBondContact O-CB 3.48Å; R205-T208 PolarHBondContact O-N 3.11Å; R205-T208 VanDerWaalsContact O-N 3.11Å; D206-T208 VanDerWaalsContact C-N 3.29Å; D206-T208 PolarHBondContact O-N 3.12Å; T208-F211 WeakPolarHBondContact O-CB 3.42Å; T208-F211 PolarHBondContact O-N 3.41Å; T208-Y212 PolarHBondContact O-N 3.38Å
209L95.9Very high95.3Very high29 Ų2937.7 Ų37.715%0.15220%0.198CC..Hα-helixtrans-66.3-39.3176.2-66.3179.7000112.1R205 D206 Y212 K213 I278R205-L209 HydrophobicContact CG-CD1 4.32Å; R205-L209 WeakPolarHBondContact O-CG 3.43Å; R205-L209 PolarHBondContact O-N 3.35Å; D206-L209 PolarHBondContact O-N 3.43Å; L209-Y212 PolarHBondContact O-N 3.34Å; L209-K213 WeakPolarHBondContact O-CB 2.97Å; L209-K213 PolarHBondContact O-N 3.05Å; L209-I278 HydrophobicContact CB-CD1 3.98Å; L209-I278 HydrophobicContact CD1-CG2 4.24Å
210L95.4Very high95.1Very high33 Ų3339 Ų3917%0.17321%0.209CC..Hα-helixtrans-60-47171.3176.366.3000111.2D206 F207 Y212 K213 C214 H224D206-L210 PolarHBondContact O-N 3.3Å; F207-L210 PolarHBondContact O-N 3.24Å; L210-Y212 VanDerWaalsContact C-N 3.32Å; L210-Y212 PolarHBondContact O-N 2.92Å; L210-K213 PolarHBondContact O-N 3.18Å; L210-C214 PolarHBondContact O-N 3.38Å; L210-C214 PolarHBondContact O-SG 3.22Å; L210-C214 VanDerWaalsContact O-SG 3.38Å; L210-H224 HydrophobicContact CD2-CB 3.8Å
211F96.8Very high94.9Very high0 Ų039.5 Ų39.50%021%0.211CC..Hα-helixtrans-56.6-49.8177.3-171.6147.9000109.9E3 P5 I172 I173 F207 T208 K213 C214 R215 L221E3-F211 HydrophobicContact CB-CE1 4.24Å; E3-F211 HydrophobicContact CB-CZ 4.35Å; E3-F211 HydrophobicContact CG-CE1 4.37Å; P5-F211 HydrophobicContact CB-CB 4.24Å; P5-F211 HydrophobicContact CB-CD2 3.52Å; P5-F211 HydrophobicContact CB-CE2 4.03Å; P5-F211 HydrophobicContact CB-CG 3.97Å; P5-F211 HydrophobicContact CG-CB 3.86Å; P5-F211 HydrophobicContact CG-CD1 4.26Å; P5-F211 HydrophobicContact CG-CD2 3.84Å; P5-F211 HydrophobicContact CG-CE2 4.45Å; P5-F211 HydrophobicContact CG-CG 3.76Å; I172-F211 HydrophobicContact CB-CE1 4.32Å; I172-F211 HydrophobicContact CD1-CE1 4.05Å; I172-F211 HydrophobicContact CD1-CZ 4.44Å; I172-F211 HydrophobicContact CG2-CD1 4.49Å; I172-F211 HydrophobicContact CG2-CE1 4.29Å; I173-F211 HydrophobicContact CD1-CD1 4.45Å; I173-F211 HydrophobicContact CG1-CD1 4.09Å; F207-F211 HydrophobicContact CE1-CB 4.42Å; F207-F211 HydrophobicContact CE1-CD1 4.12Å; F207-F211 WeakPolarHBondContact O-CB 3.3Å; F207-F211 PolarHBondContact O-N 3.2Å; T208-F211 WeakPolarHBondContact O-CB 3.42Å; T208-F211 PolarHBondContact O-N 3.41Å; F211-K213 VanDerWaalsContact C-N 3.34Å; F211-K213 PolarHBondContact O-N 2.97Å; F211-C214 WeakPolarHBondContact O-CB 3.49Å; F211-C214 PolarHBondContact O-N 3.26Å; F211-R215 HydrophobicContact CD2-CG 3.62Å; F211-R215 HydrophobicContact CE2-CG 3.56Å; F211-R215 WeakPolarHBondContact O-CG 3.44Å; F211-R215 PolarHBondContact O-N 2.87Å; F211-L221 HydrophobicContact CB-CD1 4.14Å; F211-L221 HydrophobicContact CB-CD2 4.35Å; F211-L221 HydrophobicContact CD1-CD2 3.38Å; F211-L221 HydrophobicContact CD2-CD2 3.71Å; F211-L221 HydrophobicContact CE1-CD2 3.43Å; F211-L221 VanDerWaalsContact CE1-CD2 3.43Å; F211-L221 HydrophobicContact CE2-CD2 3.77Å; F211-L221 HydrophobicContact CG-CD1 4.19Å; F211-L221 HydrophobicContact CG-CD2 3.5Å; F211-L221 HydrophobicContact CG-CG 4.49Å; F211-L221 HydrophobicContact CZ-CD2 3.62Å
212Y96Very high94.6Very high42 Ų4246.1 Ų46.117%0.16524%0.237CC..Hα-helixtrans-55.3-48.3177175.8-90.1000111.7T8 L9 E12 T208 L209 L210 C214 R215 K216T8-Y212 HydrophobicContact CG2-CE2 4.36Å; L9-Y212 HydrophobicContact CB-CE2 4.38Å; L9-Y212 HydrophobicContact CD1-CE2 4.35Å; E12-Y212 WeakPolarHBondContact OE1-CE2 3.46Å; E12-Y212 PolarHBondContact OE1-OH 3.37Å; E12-Y212 PolarHBondContact OE2-OH 2.84Å; T208-Y212 PolarHBondContact O-N 3.38Å; L209-Y212 PolarHBondContact O-N 3.34Å; L210-Y212 VanDerWaalsContact C-N 3.32Å; L210-Y212 PolarHBondContact O-N 2.92Å; Y212-C214 PolarHBondContact O-N 3.39Å; Y212-R215 PolarHBondContact O-N 3.27Å; Y212-R215 VanDerWaalsContact O-N 3.1Å; Y212-K216 HydrophobicContact CE1-CD 3.77Å; Y212-K216 WeakPolarHBondContact O-CB 3.47Å; Y212-K216 PolarHBondContact O-N 2.98Å; Y212-K216 PolarHBondContact OH-NZ 2.82Å; Y212-K216 VanDerWaalsContact OH-NZ 3.12Å
213K94.8Very high94.4Very high123 Ų12349.5 Ų49.554%0.53525%0.252SS..Hα-helixtrans-59.3-42.7176.9-174.1176.7-178.31750112.5L209 L210 F211 R215 K216 S217L209-K213 WeakPolarHBondContact O-CB 2.97Å; L209-K213 PolarHBondContact O-N 3.05Å; L210-K213 PolarHBondContact O-N 3.18Å; F211-K213 VanDerWaalsContact C-N 3.34Å; F211-K213 PolarHBondContact O-N 2.97Å; K213-R215 VanDerWaalsContact C-N 3.32Å; K213-R215 PolarHBondContact O-N 3.22Å; K213-K216 PolarHBondContact O-N 3.45Å; K213-S217 WeakPolarHBondContact O-CB 3.34Å; K213-S217 PolarHBondContact O-N 3.13Å; K213-S217 PolarHBondContact O-OG 3.37Å
214C94.8Very high94.2Very high2 Ų253 Ų531%0.01427%0.268CS..Hα-helixtrans-61.1-42.4175.1-70.20000111.6L210 F211 Y212 S217 G218 S219 L221L210-C214 PolarHBondContact O-N 3.38Å; L210-C214 PolarHBondContact O-SG 3.22Å; L210-C214 VanDerWaalsContact O-SG 3.38Å; F211-C214 WeakPolarHBondContact O-CB 3.49Å; F211-C214 PolarHBondContact O-N 3.26Å; Y212-C214 PolarHBondContact O-N 3.39Å; C214-S217 PolarHBondContact O-OG 2.9Å; C214-G218 CarbonylContact O-C 3.58Å; C214-G218 WeakPolarHBondContact O-CA 3.31Å; C214-G218 PolarHBondContact O-N 2.73Å; C214-S219 VanDerWaalsContact CA-OG 3.3Å; C214-S219 WeakPolarHBondContact CA-OG 3.45Å; C214-S219 WeakPolarHBondContact CB-OG 3.3Å; C214-S219 PolarHBondContact O-N 2.95Å; C214-S219 PolarHBondContact SG-OG 2.92Å; C214-S219 VanDerWaalsContact SG-OG 3.37Å; C214-L221 HydrophobicContact CB-CB 4.32Å; C214-L221 HydrophobicContact CB-CD1 4.2Å
215R92.7Very high94.1Very high100 Ų10054.7 Ų54.738%0.37728%0.275SS..Hα-helixtrans-68.4-37.5178.8-67.4-60.4-178.7142.913.3113M1 L9 F211 Y212 K213M1-R215 PolarHBondContact O-NH2 3.26Å; L9-R215 HydrophobicContact CD2-CB 3.81Å; F211-R215 HydrophobicContact CD2-CG 3.62Å; F211-R215 HydrophobicContact CE2-CG 3.56Å; F211-R215 WeakPolarHBondContact O-CG 3.44Å; F211-R215 PolarHBondContact O-N 2.87Å; Y212-R215 PolarHBondContact O-N 3.27Å; Y212-R215 VanDerWaalsContact O-N 3.1Å; K213-R215 VanDerWaalsContact C-N 3.32Å; K213-R215 PolarHBondContact O-N 3.22Å
216K92.7Very high94Very high133 Ų13355.9 Ų55.958%0.57828%0.281SS*.Hα-helixtrans-69.6-42.2178.4-166.4168.1-171.9163.30112.1L9 Y212 K213 G218L9-K216 HydrophobicContact CD1-CB 4.36Å; L9-K216 HydrophobicContact CD1-CG 4.24Å; Y212-K216 HydrophobicContact CE1-CD 3.77Å; Y212-K216 WeakPolarHBondContact O-CB 3.47Å; Y212-K216 PolarHBondContact O-N 2.98Å; Y212-K216 PolarHBondContact OH-NZ 2.82Å; Y212-K216 VanDerWaalsContact OH-NZ 3.12Å; K213-K216 PolarHBondContact O-N 3.45Å; K216-G218 VanDerWaalsContact C-N 3.35Å
217S93.1Very high94Very high82 Ų8255.1 Ų55.157%0.57328%0.277SS*.Hα-helixtrans-81.4-1117858.50000114.1K213 C214 S219K213-S217 WeakPolarHBondContact O-CB 3.34Å; K213-S217 PolarHBondContact O-N 3.13Å; K213-S217 PolarHBondContact O-OG 3.37Å; C214-S217 PolarHBondContact O-OG 2.9Å; S217-S219 PolarHBondContact O-N 3.3Å; S217-S219 PolarHBondContact OG-OG 2.97Å
218G90.6Very high94Very high67 Ų6755.8 Ų55.869%0.69128%0.279SS*.THydrogen-bonded Turntrans7410.7-173.400000113.7C214 K216C214-G218 CarbonylContact O-C 3.58Å; C214-G218 WeakPolarHBondContact O-CA 3.31Å; C214-G218 PolarHBondContact O-N 2.73Å; K216-G218 VanDerWaalsContact C-N 3.35Å
219S92Very high93.8Very high44 Ų4459.2 Ų59.231%0.30829%0.294SS..  trans-73.7147.5179.4810000112.1C214 S217 L221C214-S219 VanDerWaalsContact CA-OG 3.3Å; C214-S219 WeakPolarHBondContact CA-OG 3.45Å; C214-S219 WeakPolarHBondContact CB-OG 3.3Å; C214-S219 PolarHBondContact O-N 2.95Å; C214-S219 PolarHBondContact SG-OG 2.92Å; C214-S219 VanDerWaalsContact SG-OG 3.37Å; S217-S219 PolarHBondContact O-N 3.3Å; S217-S219 PolarHBondContact OG-OG 2.97Å; S219-L221 PolarHBondContact O-N 2.76Å; S219-L221 VanDerWaalsContact O-N 3.12Å
220P91Very high93.5Very high47 Ų4762.8 Ų62.831%0.30531%0.306SS..  trans-74.1105.4-175.326.6-33.2000112.2Y222 K223P220-Y222 HydrophobicContact CB-CD1 3.79Å; P220-Y222 HydrophobicContact CB-CE1 3.31Å; P220-Y222 HydrophobicContact CG-CE1 4.39Å; P220-Y222 PolarHBondContact O-N 2.77Å; P220-Y222 VanDerWaalsContact O-N 3.13Å; P220-K223 HydrophobicContact CB-CG 4.37Å; P220-K223 HydrophobicContact CG-CD 3.69Å; P220-K223 VanDerWaalsContact CG-CE 3.47Å; P220-K223 HydrophobicContact CG-CG 3.96Å; P220-K223 PolarHBondContact O-N 3.04Å
221L92.6Very high93.2Very high10 Ų1063.5 Ų63.55%0.05231%0.312CS..G310 helixtrans-54.4-33.8179.9-178.562.1000114.1I172 F207 F211 C214 S219 K223 H224 Y225I172-L221 HydrophobicContact CG2-CD2 4.48Å; F207-L221 HydrophobicContact CZ-CD1 4.41Å; F211-L221 HydrophobicContact CB-CD1 4.14Å; F211-L221 HydrophobicContact CB-CD2 4.35Å; F211-L221 HydrophobicContact CD1-CD2 3.38Å; F211-L221 HydrophobicContact CD2-CD2 3.71Å; F211-L221 HydrophobicContact CE1-CD2 3.43Å; F211-L221 VanDerWaalsContact CE1-CD2 3.43Å; F211-L221 HydrophobicContact CE2-CD2 3.77Å; F211-L221 HydrophobicContact CG-CD1 4.19Å; F211-L221 HydrophobicContact CG-CD2 3.5Å; F211-L221 HydrophobicContact CG-CG 4.49Å; F211-L221 HydrophobicContact CZ-CD2 3.62Å; C214-L221 HydrophobicContact CB-CB 4.32Å; C214-L221 HydrophobicContact CB-CD1 4.2Å; S219-L221 PolarHBondContact O-N 2.76Å; S219-L221 VanDerWaalsContact O-N 3.12Å; L221-K223 PolarHBondContact O-N 3Å; L221-H224 WeakPolarHBondContact O-CB 3.32Å; L221-H224 PolarHBondContact O-N 3.06Å; L221-Y225 HydrophobicContact CD1-CE1 4.43Å; L221-Y225 HydrophobicContact CD2-CE1 3.96Å; L221-Y225 WeakPolarHBondContact CD2-OH 3.09Å; L221-Y225 HydrophobicContact CG-CE1 3.64Å
222Y91.5Very high93.1Very high140 Ų14068.2 Ų68.255%0.54933%0.334SS..G310 helixtrans-62-18.4-176.670.2-98.9000114P220 H224 Y225P220-Y222 HydrophobicContact CB-CD1 3.79Å; P220-Y222 HydrophobicContact CB-CE1 3.31Å; P220-Y222 HydrophobicContact CG-CE1 4.39Å; P220-Y222 PolarHBondContact O-N 2.77Å; P220-Y222 VanDerWaalsContact O-N 3.13Å; Y222-H224 PolarHBondContact O-N 2.91Å; Y222-Y225 PolarHBondContact O-N 3.4Å
223K91.4Very high93Very high147 Ų14766.4 Ų66.464%0.63933%0.327SS*.G310 helixtrans-67.7-18.2173.6-66.5-169.5-179.3177.70112.6P220 L221P220-K223 HydrophobicContact CB-CG 4.37Å; P220-K223 HydrophobicContact CG-CD 3.69Å; P220-K223 VanDerWaalsContact CG-CE 3.47Å; P220-K223 HydrophobicContact CG-CG 3.96Å; P220-K223 PolarHBondContact O-N 3.04Å; L221-K223 PolarHBondContact O-N 3Å
224H92.9Very high92.8Very high75 Ų7563 Ų6335%0.34733%0.328SS..G310 helixtrans-101.44.4-179.7-57.6-79.7000113.3L210 L221 Y222L210-H224 HydrophobicContact CD2-CB 3.8Å; L221-H224 WeakPolarHBondContact O-CB 3.32Å; L221-H224 PolarHBondContact O-N 3.06Å; Y222-H224 PolarHBondContact O-N 2.91Å
225Y94.6Very high92.6Very high34 Ų3468.4 Ų68.413%0.13335%0.353CS..  trans-79126.9176.9-62.5-20000111.4I172 E176 F207 L221 Y222 Y228I172-Y225 WeakPolarHBondContact CD1-OH 3.47Å; I172-Y225 HydrophobicContact CG2-CD1 4.22Å; I172-Y225 HydrophobicContact CG2-CE1 3.36Å; E176-Y225 HydrophobicContact CG-CD1 4.33Å; E176-Y225 WeakPolarHBondContact OE2-CA 3.22Å; F207-Y225 HydrophobicContact CZ-CD1 4.24Å; F207-Y225 HydrophobicContact CZ-CE1 4.22Å; L221-Y225 HydrophobicContact CD1-CE1 4.43Å; L221-Y225 HydrophobicContact CD2-CE1 3.96Å; L221-Y225 WeakPolarHBondContact CD2-OH 3.09Å; L221-Y225 HydrophobicContact CG-CE1 3.64Å; Y222-Y225 PolarHBondContact O-N 3.4Å; Y225-Y228 AromaticContact CD2-CD1 3.81Å; Y225-Y228 HydrophobicContact CD2-CD1 3.81Å; Y225-Y228 WeakPolarHBondContact CD2-O 3.43Å; Y225-Y228 HydrophobicContact CE1-CD1 4.47Å; Y225-Y228 AromaticContact CE2-CD1 3.54Å; Y225-Y228 HydrophobicContact CE2-CD1 3.54Å; Y225-Y228 HydrophobicContact CE2-CE1 4.15Å; Y225-Y228 HydrophobicContact CG-CD1 4.42Å; Y225-Y228 AromaticContact CZ-CD1 3.9Å
226K94.9Very high92.7Very high50 Ų5065.9 Ų65.922%0.21735%0.35CS..SBendtrans-97.4-29174.2-58.2-174.5-171.7172.50112E176 F179 D180 G234E176-K226 PolarHBondContact OE1-N 3.03Å; E176-K226 PolarHBondContact OE2-N 2.88Å; F179-K226 HydrophobicContact CD1-CB 3.71Å; F179-K226 HydrophobicContact CD1-CD 3.63Å; F179-K226 HydrophobicContact CD1-CG 4.32Å; F179-K226 HydrophobicContact CE1-CB 3.67Å; F179-K226 HydrophobicContact CE1-CD 3.35Å; F179-K226 HydrophobicContact CE1-CG 4.15Å; F179-K226 HydrophobicContact CG-CB 4.42Å; F179-K226 HydrophobicContact CZ-CB 4.29Å; F179-K226 HydrophobicContact CZ-CD 4.46Å; D180-K226 WeakPolarHBondContact OD1-CE 3.28Å; D180-K226 IonicContact OD1-NZ 2.83Å; D180-K226 PolarHBondContact OD1-NZ 3.42Å; K226-G234 PolarHBondContact O-N 2.81Å
227V96.8Very high92.7Very high0 Ų063.8 Ų63.80%035%0.352CS..SBendtrans-132.4-36.7-179.2-63.70000113.6N175 E176 F179 K229 R230 I240N175-V227 HydrophobicContact CB-CG2 4.07Å; N175-V227 WeakPolarHBondContact O-CG2 3.44Å; E176-V227 WeakPolarHBondContact OE1-CG2 3.37Å; E176-V227 PolarHBondContact OE1-N 2.83Å; F179-V227 HydrophobicContact CB-CG1 3.89Å; F179-V227 HydrophobicContact CB-CG2 3.93Å; F179-V227 HydrophobicContact CD1-CG1 4.39Å; F179-V227 HydrophobicContact CD2-CG1 3.15Å; F179-V227 HydrophobicContact CE2-CG1 3.72Å; F179-V227 HydrophobicContact CG-CG1 3.53Å; F179-V227 HydrophobicContact CG-CG2 4.39Å; V227-K229 PolarHBondContact O-N 3.15Å; V227-K229 VanDerWaalsContact O-N 3.17Å; V227-R230 PolarHBondContact O-N 3.11Å; V227-R230 VanDerWaalsContact O-N 3.08Å; V227-I240 HydrophobicContact CB-CD1 4.08Å; V227-I240 HydrophobicContact CG1-CD1 3.76Å
228Y96.4Very high92.7Very high14 Ų1462.1 Ų62.16%0.05534%0.335CS..THydrogen-bonded Turntrans-66.3118.6-171.6-177.9-100000111.6I172 N175 E176 Y225 R230 Y253I172-Y228 HydrophobicContact CD1-CE1 4.27Å; I172-Y228 HydrophobicContact CG1-CD1 3.95Å; I172-Y228 HydrophobicContact CG1-CD2 4.44Å; I172-Y228 HydrophobicContact CG1-CE1 3.63Å; I172-Y228 HydrophobicContact CG1-CE2 4.15Å; I172-Y228 HydrophobicContact CG1-CG 4.33Å; I172-Y228 HydrophobicContact CG2-CD1 4.49Å; N175-Y228 HydrophobicContact CB-CD2 4.46Å; N175-Y228 WeakPolarHBondContact ND2-CD2 3.44Å; E176-Y228 WeakPolarHBondContact OE1-CB 3.47Å; E176-Y228 PolarHBondContact OE1-N 3.14Å; Y225-Y228 AromaticContact CD2-CD1 3.81Å; Y225-Y228 HydrophobicContact CD2-CD1 3.81Å; Y225-Y228 WeakPolarHBondContact CD2-O 3.43Å; Y225-Y228 HydrophobicContact CE1-CD1 4.47Å; Y225-Y228 AromaticContact CE2-CD1 3.54Å; Y225-Y228 HydrophobicContact CE2-CD1 3.54Å; Y225-Y228 HydrophobicContact CE2-CE1 4.15Å; Y225-Y228 HydrophobicContact CG-CD1 4.42Å; Y225-Y228 AromaticContact CZ-CD1 3.9Å; Y228-R230 PolarHBondContact O-N 3.29Å; Y228-R230 VanDerWaalsContact O-N 3.12Å; Y228-Y253 AromaticContact CD2-CD2 3.78Å; Y228-Y253 HydrophobicContact CD2-CD2 3.78Å; Y228-Y253 AromaticContact CD2-CE2 3.98Å; Y228-Y253 HydrophobicContact CD2-CE2 3.98Å; Y228-Y253 HydrophobicContact CD2-CG 4.44Å; Y228-Y253 HydrophobicContact CE2-CD2 4.12Å; Y228-Y253 AromaticContact CE2-CE2 3.88Å; Y228-Y253 HydrophobicContact CE2-CE2 3.88Å
229K92.6Very high92.8Very high71 Ų7163 Ų6331%0.30933%0.327SS..THydrogen-bonded Turntrans51.930.1-174.9-66.4-170.5168.1-155.10113.2V227 Y253 L574 G576V227-K229 PolarHBondContact O-N 3.15Å; V227-K229 VanDerWaalsContact O-N 3.17Å; K229-Y253 HydrophobicContact CG-CE1 4.16Å; K229-L574 WeakPolarHBondContact O-CD1 3.4Å; K229-L574 WeakPolarHBondContact O-CD2 3.34Å; K229-G576 WeakPolarHBondContact CE-O 3.37Å; K229-G576 PolarHBondContact NZ-O 3.32Å
230R90.6Very high92.9Very high105 Ų10561.5 Ų61.540%0.39632%0.315SS..  trans-99.6140.1172.3-59.9-64.5-66-178.8-4.5109.1V227 Y228 H232 I240V227-R230 PolarHBondContact O-N 3.11Å; V227-R230 VanDerWaalsContact O-N 3.08Å; Y228-R230 PolarHBondContact O-N 3.29Å; Y228-R230 VanDerWaalsContact O-N 3.12Å; R230-H232 WeakPolarHBondContact CB-O 3.4Å; R230-I240 HydrophobicContact CB-CG1 4.4Å; R230-I240 WeakPolarHBondContact O-CB 3.04Å; R230-I240 WeakPolarHBondContact O-CG1 3.15Å
231P88.6Confident93.1Very high48 Ų4859.9 Ų59.931%0.31230%0.304SS..SBendtrans-75.1-30.7174.328.9-32.7000111.9I240 L574P231-I240 PolarHBondContact O-N 3.39Å; P231-I240 VanDerWaalsContact O-N 3.07Å; P231-L574 HydrophobicContact CB-CD2 4.28Å
232H94.3Very high93.2Very high98 Ų9859.9 Ų59.945%0.45431%0.305SS..BIsolated β-bridgetrans-130.8148.2-178.3-54.997000110.1R230 H238R230-H232 WeakPolarHBondContact CB-O 3.4Å; H232-H238 CarbonylContact C-O 3.58Å; H232-H238 WeakPolarHBondContact CA-O 3.39Å
233C94.7Very high93.2Very high4 Ų453.2 Ų53.23%0.02728%0.278CS..  trans-58.6131.1176.1176.40000111.3F179 Q235 C236 S237 H238 I240 C255F179-C233 WeakPolarHBondContact CE2-SG 3.46Å; C233-Q235 PolarHBondContact O-N 3.1Å; C233-Q235 PolarHBondContact SG-N 3.47Å; C233-Q235 VanDerWaalsContact SG-N 3.38Å; C233-C236 PolarHBondContact SG-N 2.95Å; C233-C236 VanDerWaalsContact SG-N 3.44Å; C233-S237 VanDerWaalsContact O-CA 3.29Å; C233-S237 WeakPolarHBondContact O-CA 3.48Å; C233-S237 PolarHBondContact O-N 3.4Å; C233-S237 VanDerWaalsContact O-N 3.08Å; C233-H238 WeakPolarHBondContact CB-O 3.43Å; C233-H238 PolarHBondContact N-O 3.11Å; C233-I240 HydrophobicContact CB-CD1 3.91Å; C233-C255 HydrophobicContact CB-CB 4.13Å
234G90.6Very high93.3Very high53 Ų5353.8 Ų53.855%0.54628%0.277SS..THydrogen-bonded Turntrans-68.3-5.5177.400000115.6K226K226-G234 PolarHBondContact O-N 2.81Å
235Q90.8Very high93.2Very high115 Ų11551.3 Ų51.354%0.53727%0.266SS..THydrogen-bonded Turntrans-115.1-52179.7-175.5173.5-22.500112.8F179 C233F179-Q235 HydrophobicContact CZ-CB 3.84Å; C233-Q235 PolarHBondContact O-N 3.1Å; C233-Q235 PolarHBondContact SG-N 3.47Å; C233-Q235 VanDerWaalsContact SG-N 3.38Å
236C93.1Very high92.9Very high47 Ų4750.6 Ų50.632%0.31827%0.268SS..THydrogen-bonded Turntrans-1092.7-175.174.60000114.2C233 H238 C255 C258C233-C236 PolarHBondContact SG-N 2.95Å; C233-C236 VanDerWaalsContact SG-N 3.44Å; C236-H238 PolarHBondContact O-N 3.09Å; C236-H238 WeakPolarHBondContact SG-CB 3.46Å; C236-C255 PolarHBondContact SG-SG 3.11Å; C236-C258 PolarHBondContact SG-SG 3.02Å
237S93.6Very high92.5Very high88 Ų8854.4 Ų54.462%0.61529%0.291SS*.  trans59.36.6-178.2-57.60000116.1C233C233-S237 VanDerWaalsContact O-CA 3.29Å; C233-S237 WeakPolarHBondContact O-CA 3.48Å; C233-S237 PolarHBondContact O-N 3.4Å; C233-S237 VanDerWaalsContact O-N 3.08Å
238H92.5Very high91.9Very high47 Ų4760.6 Ų60.622%0.21832%0.324CS..PPolyproline II helixtrans-63.6150.4173.6-167.163.3000111.5H232 C233 C236 I240 R257H232-H238 CarbonylContact C-O 3.58Å; H232-H238 WeakPolarHBondContact CA-O 3.39Å; C233-H238 WeakPolarHBondContact CB-O 3.43Å; C233-H238 PolarHBondContact N-O 3.11Å; C236-H238 PolarHBondContact O-N 3.09Å; C236-H238 WeakPolarHBondContact SG-CB 3.46Å; H238-I240 PolarHBondContact O-N 3.14Å; H238-R257 HydrophobicContact CB-CB 4.43Å; H238-R257 HydrophobicContact CB-CG 4.17Å; H238-R257 PolarHBondContact ND1-NE 3Å; H238-R257 VanDerWaalsContact ND1-NE 3.14Å
239V92.6Very high91.5Very high86 Ų8661.1 Ų61.152%0.52133%0.334SS..BIsolated β-bridgetrans-61.2138.6178.1-179.40000109.6
240I95.3Very high91.4Very high12 Ų1265 Ų656%0.06235%0.347CS..PPolyproline II helixtrans-79.9127.2177.5-65.7-57.5000110.2V227 R230 P231 C233 H238 V242 Y253 C255V227-I240 HydrophobicContact CB-CD1 4.08Å; V227-I240 HydrophobicContact CG1-CD1 3.76Å; R230-I240 HydrophobicContact CB-CG1 4.4Å; R230-I240 WeakPolarHBondContact O-CB 3.04Å; R230-I240 WeakPolarHBondContact O-CG1 3.15Å; P231-I240 PolarHBondContact O-N 3.39Å; P231-I240 VanDerWaalsContact O-N 3.07Å; C233-I240 HydrophobicContact CB-CD1 3.91Å; H238-I240 PolarHBondContact O-N 3.14Å; I240-V242 HydrophobicContact CG2-CG2 4.09Å; I240-Y253 HydrophobicContact CG2-CD1 4.11Å; I240-C255 HydrophobicContact CD1-CB 4.07Å
241T94.4Very high91.5Very high13 Ų1362 Ų628%0.0834%0.338CS..EExtended strand (participates in β ladder)trans-77130.7170.9-59.80000109.2Y253 F254 E256 L540 N544T241-Y253 WeakPolarHBondContact O-CA 3.38Å; T241-F254 HydrophobicContact CG2-CD1 4.37Å; T241-F254 HydrophobicContact CG2-CE1 3.5Å; T241-F254 VanDerWaalsContact CG2-CE1 3.5Å; T241-F254 HydrophobicContact CG2-CE2 4.32Å; T241-F254 HydrophobicContact CG2-CZ 3.48Å; T241-F254 VanDerWaalsContact CG2-CZ 3.48Å; T241-F254 PolarHBondContact N-O 3.19Å; T241-F254 PolarHBondContact O-N 3.2Å; T241-F254 VanDerWaalsContact O-N 3.11Å; T241-E256 WeakPolarHBondContact CG2-OE1 3.38Å; T241-E256 WeakPolarHBondContact OG1-CG 3.39Å; T241-E256 PolarHBondContact OG1-OE1 2.71Å; T241-L540 HydrophobicContact CG2-CD1 4.06Å; T241-N544 WeakPolarHBondContact CG2-OD1 3.31Å
242V94.1Very high91.9Very high10 Ų1059.7 Ų59.76%0.06132%0.323CS..EExtended strand (participates in β ladder)trans-124.8117.7179.6-172.90000109.4I240 M251 T252 Y253 L538 N544 P575I240-V242 HydrophobicContact CG2-CG2 4.09Å; V242-M251 HydrophobicContact CG1-CE 3.34Å; V242-T252 WeakPolarHBondContact CA-O 3.14Å; V242-Y253 HydrophobicContact CB-CD1 4.45Å; V242-Y253 HydrophobicContact CB-CE1 4.45Å; V242-Y253 HydrophobicContact CG1-CD1 4.18Å; V242-Y253 HydrophobicContact CG1-CE1 3.86Å; V242-Y253 HydrophobicContact CG1-CE2 4.47Å; V242-Y253 HydrophobicContact CG2-CD1 3.51Å; V242-Y253 HydrophobicContact CG2-CE1 3.67Å; V242-Y253 HydrophobicContact CG2-CG 4.36Å; V242-L538 HydrophobicContact CG1-CD2 4.21Å; V242-N544 PolarHBondContact O-ND2 3.37Å; V242-N544 PolarHBondContact O-OD1 3.38Å; V242-P575 HydrophobicContact CB-CG 3.94Å; V242-P575 HydrophobicContact CG1-CB 4.01Å; V242-P575 HydrophobicContact CG1-CG 3.94Å; V242-P575 HydrophobicContact CG2-CG 4.22Å
243C92.5Very high92Very high0 Ų055.3 Ų55.30%030%0.303CS..EExtended strand (participates in β ladder)trans-141.2168-177.469.40000112.4M251 T252 L538 L540C243-M251 CarbonylContact O-C 3.55Å; C243-M251 WeakPolarHBondContact O-CA 3.4Å; C243-T252 PolarHBondContact N-O 3.42Å; C243-T252 VanDerWaalsContact N-O 3.09Å; C243-T252 PolarHBondContact O-N 2.91Å; C243-L538 CarbonylContact C-O 3.57Å; C243-L538 WeakPolarHBondContact CA-O 3.39Å; C243-L538 VanDerWaalsContact CB-O 3.22Å; C243-L538 WeakPolarHBondContact CB-O 3.29Å; C243-L540 HydrophobicContact CB-CB 4.49Å; C243-L540 HydrophobicContact CB-CD1 4.32Å
244R92.6Very high92.1Very high160 Ų16055.2 Ų55.260%0.60430%0.302SS*.EExtended strand (participates in β ladder)trans-95.2116.8162.7-70.5-170.9-178.6-162.31107.9G249 M251 L538R244-G249 WeakPolarHBondContact CB-O 3.16Å; R244-G249 WeakPolarHBondContact CD-O 3.35Å; R244-G249 WeakPolarHBondContact CG-O 3.26Å; R244-M251 HydrophobicContact CG-SD 3.65Å; R244-L538 HydrophobicContact CG-CB 4.24Å; R244-L538 HydrophobicContact CG-CD1 4.47Å; R244-L538 PolarHBondContact N-O 3.03Å
245L90.6Very high92.4Very high23 Ų2352.7 Ų52.712%0.1228%0.276CS..EExtended strand (participates in β ladder)trans-130.4157-175.9-166.768.7000109.7P185 A186 R250P185-L245 HydrophobicContact CB-CD2 3.69Å; P185-L245 HydrophobicContact CG-CD2 3.67Å; A186-L245 HydrophobicContact CB-CD1 4.33Å; A186-L245 HydrophobicContact CB-CD2 3.97Å; L245-R250 PolarHBondContact N-O 3.07Å; L245-R250 VanDerWaalsContact N-O 3.11Å; L245-R250 PolarHBondContact O-N 3.49Å
246G89.2Confident92.6Very high18 Ų1852.2 Ų52.219%0.18627%0.273CS..THydrogen-bonded Turntrans86.2169.4-178.200000113.5D158 N248 G249D158-G246 WeakPolarHBondContact OD1-CA 3.42Å; D158-G246 WeakPolarHBondContact OD2-CA 3.44Å; G246-N248 PolarHBondContact O-N 3.12Å; G246-G249 PolarHBondContact O-N 3.37Å
247D87.2Confident92.6Very high131 Ų13158.1 Ų58.170%0.70129%0.289SS*.THydrogen-bonded Turntrans-59.1-34.6-177.7-64-28.8000111.8D158 G249D158-D247 PolarHBondContact OD1-N 2.96Å; D158-D247 PolarHBondContact OD2-N 2.84Å; D247-G249 VanDerWaalsContact C-N 3.35Å
248N84.4Confident92.6Very high129 Ų12955.3 Ų55.369%0.6927%0.269SS*.THydrogen-bonded Turntrans-89.72.8179.6-66.1-58.6000113.6G246 R250G246-N248 PolarHBondContact O-N 3.12Å; N248-R250 VanDerWaalsContact C-N 3.28Å; N248-R250 HydrophobicContact CB-CG 4.12Å; N248-R250 PolarHBondContact O-N 2.63Å
249G87.8Confident92.7Very high26 Ų2653.2 Ų53.227%0.26826%0.259SS..THydrogen-bonded Turntrans55.739.1179.200000113.7R244 G246 D247R244-G249 WeakPolarHBondContact CB-O 3.16Å; R244-G249 WeakPolarHBondContact CD-O 3.35Å; R244-G249 WeakPolarHBondContact CG-O 3.26Å; G246-G249 PolarHBondContact O-N 3.37Å; D247-G249 VanDerWaalsContact C-N 3.35Å
250R90.9Very high92.3Very high153 Ų15354.1 Ų54.158%0.57726%0.256SS*.EExtended strand (participates in β ladder)trans-73.3140.4-177.5-70.2-73.2-170174.80.7110.2L161 L245 N248 T252L161-R250 HydrophobicContact CD1-CB 4.04Å; L161-R250 HydrophobicContact CD1-CG 3.92Å; L245-R250 PolarHBondContact N-O 3.07Å; L245-R250 VanDerWaalsContact N-O 3.11Å; L245-R250 PolarHBondContact O-N 3.49Å; N248-R250 VanDerWaalsContact C-N 3.28Å; N248-R250 HydrophobicContact CB-CG 4.12Å; N248-R250 PolarHBondContact O-N 2.63Å; R250-T252 PolarHBondContact O-N 2.92Å; R250-T252 PolarHBondContact O-OG1 3.08Å; R250-T252 VanDerWaalsContact O-OG1 3.13Å
251M92Very high91.9Very high40 Ų4055.9 Ų55.920%0.19728%0.277CS..EExtended strand (participates in β ladder)trans-60.2125.1177-70.3-63.8-63.500110.5N171 K174 V242 C243 R244 Y253 L538 P575N171-M251 VanDerWaalsContact CG-O 3.3Å; N171-M251 PolarHBondContact ND2-O 3.12Å; N171-M251 PolarHBondContact OD1-O 3.38Å; K174-M251 PolarHBondContact NZ-O 3.27Å; V242-M251 HydrophobicContact CG1-CE 3.34Å; C243-M251 CarbonylContact O-C 3.55Å; C243-M251 WeakPolarHBondContact O-CA 3.4Å; R244-M251 HydrophobicContact CG-SD 3.65Å; M251-Y253 HydrophobicContact CB-CE2 4.43Å; M251-L538 HydrophobicContact CE-CD1 3.97Å; M251-L538 HydrophobicContact CE-CD2 3.87Å; M251-L538 HydrophobicContact SD-CD1 3.66Å; M251-L538 HydrophobicContact SD-CD2 4.47Å; M251-P575 HydrophobicContact CE-CB 4.3Å
252T95.9Very high91.6Very high1 Ų159.9 Ų59.91%0.00630%0.298CS..EExtended strand (participates in β ladder)trans-128.5136.4-175.4-59.60000109.4K174 N175 P185 V242 C243 R250 F254K174-T252 PolarHBondContact NZ-OG1 3.36Å; N175-T252 WeakPolarHBondContact OD1-CA 3.45Å; N175-T252 WeakPolarHBondContact OD1-CG2 3.22Å; P185-T252 HydrophobicContact CB-CG2 3.65Å; P185-T252 HydrophobicContact CG-CG2 3.64Å; V242-T252 WeakPolarHBondContact CA-O 3.14Å; C243-T252 PolarHBondContact N-O 3.42Å; C243-T252 VanDerWaalsContact N-O 3.09Å; C243-T252 PolarHBondContact O-N 2.91Å; R250-T252 PolarHBondContact O-N 2.92Å; R250-T252 PolarHBondContact O-OG1 3.08Å; R250-T252 VanDerWaalsContact O-OG1 3.13Å; T252-F254 HydrophobicContact CG2-CD1 4.33Å
253Y97.3Very high91.3Very high6 Ų659.4 Ų59.42%0.02430%0.295CS..EExtended strand (participates in β ladder)trans-120.3123.3-178.6-64-104.9000107.2N175 Y228 K229 I240 T241 V242 M251 P575N175-Y253 PolarHBondContact OD1-N 2.83Å; N175-Y253 PolarHBondContact OD1-O 2.79Å; Y228-Y253 AromaticContact CD2-CD2 3.78Å; Y228-Y253 HydrophobicContact CD2-CD2 3.78Å; Y228-Y253 AromaticContact CD2-CE2 3.98Å; Y228-Y253 HydrophobicContact CD2-CE2 3.98Å; Y228-Y253 HydrophobicContact CD2-CG 4.44Å; Y228-Y253 HydrophobicContact CE2-CD2 4.12Å; Y228-Y253 AromaticContact CE2-CE2 3.88Å; Y228-Y253 HydrophobicContact CE2-CE2 3.88Å; K229-Y253 HydrophobicContact CG-CE1 4.16Å; I240-Y253 HydrophobicContact CG2-CD1 4.11Å; T241-Y253 WeakPolarHBondContact O-CA 3.38Å; V242-Y253 HydrophobicContact CB-CD1 4.45Å; V242-Y253 HydrophobicContact CB-CE1 4.45Å; V242-Y253 HydrophobicContact CG1-CD1 4.18Å; V242-Y253 HydrophobicContact CG1-CE1 3.86Å; V242-Y253 HydrophobicContact CG1-CE2 4.47Å; V242-Y253 HydrophobicContact CG2-CD1 3.51Å; V242-Y253 HydrophobicContact CG2-CE1 3.67Å; V242-Y253 HydrophobicContact CG2-CG 4.36Å; M251-Y253 HydrophobicContact CB-CE2 4.43Å; Y253-P575 PolarHBondContact OH-O 2.9Å
254F97.4Very high90.9Very high1 Ų164.7 Ų64.70%0.00433%0.328CS..EExtended strand (participates in β ladder)trans-152.6160.6-178.871.6-82.8000111H184 P185 T241 T252 E256 L540H184-F254 AromaticContact CD2-CD2 3.71Å; H184-F254 AromaticContact CD2-CE2 3.37Å; H184-F254 WeakPolarHBondContact CD2-CE2 3.34Å; H184-F254 AromaticContact NE2-CD2 3.85Å; H184-F254 AromaticContact NE2-CE2 3.13Å; H184-F254 WeakPolarHBondContact NE2-CE2 3.36Å; H184-F254 AromaticContact NE2-CZ 3.39Å; H184-F254 WeakPolarHBondContact NE2-CZ 3.28Å; P185-F254 HydrophobicContact CG-CB 4.16Å; P185-F254 HydrophobicContact CG-CD1 3.86Å; P185-F254 HydrophobicContact CG-CD2 4.5Å; P185-F254 HydrophobicContact CG-CE1 4.37Å; P185-F254 HydrophobicContact CG-CG 3.93Å; T241-F254 HydrophobicContact CG2-CD1 4.37Å; T241-F254 HydrophobicContact CG2-CE1 3.5Å; T241-F254 VanDerWaalsContact CG2-CE1 3.5Å; T241-F254 HydrophobicContact CG2-CE2 4.32Å; T241-F254 HydrophobicContact CG2-CZ 3.48Å; T241-F254 VanDerWaalsContact CG2-CZ 3.48Å; T241-F254 PolarHBondContact N-O 3.19Å; T241-F254 PolarHBondContact O-N 3.2Å; T241-F254 VanDerWaalsContact O-N 3.11Å; T252-F254 HydrophobicContact CG2-CD1 4.33Å; F254-E256 HydrophobicContact CD2-CG 4.31Å; F254-E256 HydrophobicContact CE2-CG 3.54Å; F254-E256 HydrophobicContact CZ-CG 4.21Å; F254-L540 HydrophobicContact CE1-CD1 4.41Å; F254-L540 HydrophobicContact CZ-CD1 4.04Å
255C96.3Very high90.3Very high0 Ų059.5 Ų59.50%032%0.324CS..  trans-103.6114176.5176.60000109.8F179 C233 C236 I240 R257 C258 Q259F179-C255 HydrophobicContact CD2-CB 4.31Å; F179-C255 HydrophobicContact CE2-CB 4.03Å; C233-C255 HydrophobicContact CB-CB 4.13Å; C236-C255 PolarHBondContact SG-SG 3.11Å; I240-C255 HydrophobicContact CD1-CB 4.07Å; C255-R257 PolarHBondContact O-N 3.38Å; C255-C258 HydrophobicContact CB-CB 4.04Å; C255-C258 PolarHBondContact O-N 2.93Å; C255-C258 PolarHBondContact SG-N 2.97Å; C255-C258 VanDerWaalsContact SG-N 3.43Å; C255-Q259 WeakPolarHBondContact O-CB 3.3Å; C255-Q259 PolarHBondContact O-N 2.69Å
256E93.9Very high90.1Very high105 Ų10559.5 Ų59.549%0.49132%0.324SS..THydrogen-bonded Turntrans-60.8-25.1179.2-76.2174.5-166.400113.8T241 F254T241-E256 WeakPolarHBondContact CG2-OE1 3.38Å; T241-E256 WeakPolarHBondContact OG1-CG 3.39Å; T241-E256 PolarHBondContact OG1-OE1 2.71Å; F254-E256 HydrophobicContact CD2-CG 4.31Å; F254-E256 HydrophobicContact CE2-CG 3.54Å; F254-E256 HydrophobicContact CZ-CG 4.21Å
257R93.3Very high89.9Confident172 Ų17263.1 Ų63.165%0.64934%0.339SS*.THydrogen-bonded Turntrans-81.1-37.8176.5-70-167.3-177.1171.1-2.7113.7H238 C255H238-R257 HydrophobicContact CB-CB 4.43Å; H238-R257 HydrophobicContact CB-CG 4.17Å; H238-R257 PolarHBondContact ND1-NE 3Å; H238-R257 VanDerWaalsContact ND1-NE 3.14Å; C255-R257 PolarHBondContact O-N 3.38Å
258C93.4Very high89.9Confident28 Ų2858.2 Ų58.219%0.18931%0.314CS..THydrogen-bonded Turntrans-91.7-24.7-174.8-65.70000112.7F179 C236 C255F179-C258 HydrophobicContact CE2-CB 3.82Å; F179-C258 HydrophobicContact CZ-CB 4.45Å; C236-C258 PolarHBondContact SG-SG 3.02Å; C255-C258 HydrophobicContact CB-CB 4.04Å; C255-C258 PolarHBondContact O-N 2.93Å; C255-C258 PolarHBondContact SG-N 2.97Å; C255-C258 VanDerWaalsContact SG-N 3.43Å
259Q94.8Very high89.8Confident3 Ų356.9 Ų56.91%0.01432%0.315CS..SBendtrans-111.1102.4-174.8-67.1173.1-99.400109.9F179 G182 L183 H184 C255F179-Q259 HydrophobicContact CD2-CG 4.32Å; G182-Q259 WeakPolarHBondContact O-CA 3.35Å; L183-Q259 PolarHBondContact O-NE2 3.43Å; H184-Q259 HydrophobicContact CB-CB 4.49Å; C255-Q259 WeakPolarHBondContact O-CB 3.3Å; C255-Q259 PolarHBondContact O-N 2.69Å
260K85.3Confident89.6Confident106 Ų10659.4 Ų59.446%0.46133%0.333SS..BIsolated β-bridgetrans-79.1140.6-174.8-60.6-173.1-171.3174.90111.1G182 H184 L266G182-K260 PolarHBondContact O-N 3.44Å; H184-K260 WeakPolarHBondContact CB-O 3.33Å; H184-K260 PolarHBondContact N-O 2.83Å; K260-L266 HydrophobicContact CB-CD2 4.11Å; K260-L266 HydrophobicContact CB-CG 4.44Å; K260-L266 HydrophobicContact CD-CD2 3.69Å; K260-L266 HydrophobicContact CD-CG 4.34Å; K260-L266 HydrophobicContact CG-CD2 3.91Å
261G85.9Confident89.2Confident49 Ų4953.6 Ų53.651%0.50531%0.314SS..SBendtrans-75.3-26.2174.300000113.6V187V187-G261 WeakPolarHBondContact CG2-O 3.43Å
262D89.1Confident88Confident96 Ų9653.6 Ų53.651%0.51332%0.317SS..  trans-101.7112.2170.3-178.83.5000109.1T264D262-T264 VanDerWaalsContact C-N 3.33Å; D262-T264 WeakPolarHBondContact OD1-CB 3.37Å; D262-T264 WeakPolarHBondContact OD1-CG2 3.47Å; D262-T264 PolarHBondContact OD1-N 3Å; D262-T264 PolarHBondContact OD1-OG1 3.43Å; D262-T264 PolarHBondContact OD2-OG1 2.76Å; D262-T264 VanDerWaalsContact OD2-OG1 3.05Å
263P87.1Confident86.4Confident1 Ų157.7 Ų57.71%0.00634%0.341CS..  trans-78.8-12.4-179.533.3-36.3000113.4L183 V187 Q191 L192 Q196 G265 L266L183-P263 HydrophobicContact CD2-CB 3.94Å; V187-P263 HydrophobicContact CG1-CB 4.47Å; V187-P263 HydrophobicContact CG1-CG 4Å; Q191-P263 HydrophobicContact CB-CG 3.82Å; Q191-P263 VanDerWaalsContact O-CG 3.25Å; Q191-P263 WeakPolarHBondContact O-CG 3.45Å; L192-P263 HydrophobicContact CD2-CB 3.79Å; L192-P263 HydrophobicContact CD2-CG 4.11Å; Q196-P263 PolarHBondContact NE2-O 2.78Å; P263-G265 VanDerWaalsContact C-N 3.3Å; P263-G265 PolarHBondContact O-N 2.96Å; P263-L266 HydrophobicContact CB-CD1 4.13Å; P263-L266 WeakPolarHBondContact O-CB 3.48Å; P263-L266 PolarHBondContact O-N 2.99Å; P263-L266 VanDerWaalsContact O-N 3.11Å
264T84.7Confident84.8Confident110 Ų11059.2 Ų59.268%0.67535%0.347SS*.THydrogen-bonded Turntrans-61.3-34.9-171.357.70000113.8D262D262-T264 VanDerWaalsContact C-N 3.33Å; D262-T264 WeakPolarHBondContact OD1-CB 3.37Å; D262-T264 WeakPolarHBondContact OD1-CG2 3.47Å; D262-T264 PolarHBondContact OD1-N 3Å; D262-T264 PolarHBondContact OD1-OG1 3.43Å; D262-T264 PolarHBondContact OD2-OG1 2.76Å; D262-T264 VanDerWaalsContact OD2-OG1 3.05Å
265G78.9Confident82.4Confident52 Ų5265.7 Ų65.754%0.53638%0.382SS..THydrogen-bonded Turntrans-95.621.5177.600000115.1P263P263-G265 VanDerWaalsContact C-N 3.3Å; P263-G265 PolarHBondContact O-N 2.96Å
266L86.6Confident80Confident22 Ų2268.8 Ų68.812%0.11540%0.403CS..  trans-90.7110175.6-72.3172.9000110.8G182 L183 K260 P263 V268G182-L266 WeakPolarHBondContact O-CD1 3.42Å; L183-L266 HydrophobicContact CD2-CD1 3.5Å; L183-L266 HydrophobicContact CG-CD1 4.35Å; K260-L266 HydrophobicContact CB-CD2 4.11Å; K260-L266 HydrophobicContact CB-CG 4.44Å; K260-L266 HydrophobicContact CD-CD2 3.69Å; K260-L266 HydrophobicContact CD-CG 4.34Å; K260-L266 HydrophobicContact CG-CD2 3.91Å; P263-L266 HydrophobicContact CB-CD1 4.13Å; P263-L266 WeakPolarHBondContact O-CB 3.48Å; P263-L266 PolarHBondContact O-N 2.99Å; P263-L266 VanDerWaalsContact O-N 3.11Å; L266-V268 PolarHBondContact O-N 3.35Å
267D86.1Confident77.5Confident94 Ų9471.4 Ų71.450%0.50342%0.42SS..  trans-80.6109.7168.6178.59.8000110.2S269 A270D267-S269 PolarHBondContact O-N 3.19Å; D267-S269 WeakPolarHBondContact OD1-CB 3.42Å; D267-S269 PolarHBondContact OD1-N 2.8Å; D267-S269 PolarHBondContact OD1-OG 2.92Å; D267-S269 PolarHBondContact OD2-OG 3.42Å; D267-A270 HydrophobicContact CB-CB 4.32Å; D267-A270 PolarHBondContact O-N 3.11Å
268V87.1Confident75.3Confident29 Ų2965.6 Ų65.618%0.17640%0.401CS..G310 helixtrans-65.4-28.9179.3173.80000111.9V195 Q196 H199 L266 A270 L271V195-V268 HydrophobicContact CG1-CB 4.29Å; V195-V268 HydrophobicContact CG1-CG1 4.5Å; V195-V268 HydrophobicContact CG1-CG2 4.17Å; Q196-V268 HydrophobicContact CG-CG2 3.97Å; H199-V268 HydrophobicContact CB-CG1 3.69Å; H199-V268 HydrophobicContact CB-CG2 4.38Å; H199-V268 VanDerWaalsContact CD2-CG1 3.46Å; H199-V268 WeakPolarHBondContact CD2-CG1 3.31Å; H199-V268 VanDerWaalsContact CG-CG1 3.41Å; L266-V268 PolarHBondContact O-N 3.35Å; V268-A270 VanDerWaalsContact C-N 3.29Å; V268-A270 PolarHBondContact O-N 3.38Å; V268-L271 WeakPolarHBondContact O-CB 3.44Å; V268-L271 PolarHBondContact O-N 3.02Å
269S82.1Confident72.5Confident100 Ų10066.4 Ų66.470%0.69941%0.414SS*.G310 helixtrans-71-26.2-178.573.60000113D267D267-S269 PolarHBondContact O-N 3.19Å; D267-S269 WeakPolarHBondContact OD1-CB 3.42Å; D267-S269 PolarHBondContact OD1-N 2.8Å; D267-S269 PolarHBondContact OD1-OG 2.92Å; D267-S269 PolarHBondContact OD2-OG 3.42Å
270A83.1Confident69.9Low80 Ų8078.4 Ų78.466%0.66146%0.459SS*.G310 helixtrans-85.4-6.1176.300000113.6D267 V268D267-A270 HydrophobicContact CB-CB 4.32Å; D267-A270 PolarHBondContact O-N 3.11Å; V268-A270 VanDerWaalsContact C-N 3.29Å; V268-A270 PolarHBondContact O-N 3.38Å
271L83.5Confident67.7Low31 Ų3176 Ų7616%0.16246%0.459CS..SBendtrans-77.4149.8179.7-69.1177.4000111.4S181 V268 V273S181-L271 VanDerWaalsContact O-CD1 3.23Å; S181-L271 WeakPolarHBondContact O-CD1 3.26Å; V268-L271 WeakPolarHBondContact O-CB 3.44Å; V268-L271 PolarHBondContact O-N 3.02Å; L271-V273 PolarHBondContact O-N 2.9Å
272P65.6Low65.3Low40 Ų4081 Ų8126%0.2647%0.467SS..  trans-63.2108.3179.125.2-33.1000110.3R274P272-R274 PolarHBondContact O-N 3.45Å
273V63.3Low62.4Low86 Ų8683.6 Ų83.652%0.52148%0.476SS..  trans-71.7121.9169-174.10000107.3L271 N275L271-V273 PolarHBondContact O-N 2.9Å; V273-N275 VanDerWaalsContact C-N 3.3Å; V273-N275 PolarHBondContact O-N 3.09Å
274R62.7Low59.7Low39 Ų3990.4 Ų90.415%0.14751%0.512CS..  trans-66101.8159.1-71.6-172.7-176.6-139.4-8.4105.7D180 F207 P272 S276D180-R274 IonicContact OD1-NE 3.23Å; D180-R274 IonicContact OD1-NH2 3.04Å; D180-R274 IonicContact OD2-CZ 3.89Å; D180-R274 IonicContact OD2-NE 2.69Å; D180-R274 PolarHBondContact OD2-NE 3.41Å; D180-R274 IonicContact OD2-NH2 3.99Å; D180-R274 PolarHBondContact OD2-NH2 3.25Å; F207-R274 VanDerWaalsContact CD2-NH2 3.26Å; P272-R274 PolarHBondContact O-N 3.45Å; R274-S276 PolarHBondContact O-N 3.13Å
275N47.4Very low57.6Low137 Ų13796.4 Ų96.473%0.73352%0.523SS*.  trans-49.5114171.8-79.5-14.3000107V273 L277V273-N275 VanDerWaalsContact C-N 3.3Å; V273-N275 PolarHBondContact O-N 3.09Å; N275-L277 PolarHBondContact O-N 3.15Å
276S45.3Very low55.4Low64 Ų64100.2 Ų100.245%0.44854%0.536SS..  trans-66.977.6175.7-63.40000108.1R274 I278R274-S276 PolarHBondContact O-N 3.13Å; S276-I278 PolarHBondContact O-N 3.07Å
277L42.3Very low52.8Low160 Ų160102.6 Ų102.684%0.83855%0.554SS**  trans-66.827.7154.5-74.1168000110.8N275N275-L277 PolarHBondContact O-N 3.15Å
278I46.6Very low50.5Low51 Ų51106 Ų10626%0.26257%0.572SS.*  trans-128.751.7179.5-47.8174.4000105.7L209 S276 W280L209-I278 HydrophobicContact CB-CD1 3.98Å; L209-I278 HydrophobicContact CD1-CG2 4.24Å; S276-I278 PolarHBondContact O-N 3.07Å; I278-W280 PolarHBondContact O-N 3.06Å
279G34.7Very low48Very low45 Ų45111 Ų11146%0.46460%0.598SS.*THydrogen-bonded Turntrans-71.74.7170.100000113.8
280W41.3Very low46.2Very low254 Ų254112.1 Ų112.196%0.96260%0.601SS**THydrogen-bonded Turntrans-92.6-5.5-175-77.346.3000114I278I278-W280 PolarHBondContact O-N 3.06Å
281A39.1Very low43.8Very low55 Ų55111 Ų11146%0.45559%0.591SS.*SBendtrans-104.3-0.2-175.100000114.5
282F34.7Very low42.2Very low154 Ų154116 Ų11668%0.67561%0.612SS**  trans-126.621.6-177.1-79.7-75.5000114.3D284F282-D284 VanDerWaalsContact C-N 3.33Å; F282-D284 PolarHBondContact O-N 3.04Å
283H28.3Very low41.7Very low151 Ų151120.9 Ų120.970%0.69963%0.629SS**  trans-90.880.8163.1-84.4-72.8000109.6
284D30.8Very low41.3Very low144 Ų144122.6 Ų122.677%0.7763%0.631SS**  trans-69.2142.7144-152.8-3.9000107.3F282 T286F282-D284 VanDerWaalsContact C-N 3.33Å; F282-D284 PolarHBondContact O-N 3.04Å; D284-T286 PolarHBondContact O-N 3.33Å
285R39.8Very low41.1Very low236 Ų236127 Ų12789%0.89165%0.654SS**SBendtrans-69.991.7-167.4-70.5179.7169.2-160.7-3.4111.8
286T34Very low42.1Very low133 Ų133125.4 Ų125.482%0.81664%0.642SS**  trans-167.885.2153.847.40000110.4D284D284-T286 PolarHBondContact O-N 3.33Å
287S30.7Very low43.8Very low72 Ų72126.6 Ų126.650%0.50364%0.643SS.*  trans-178.9117.1144.5-162.90000107.8D289S287-D289 WeakPolarHBondContact CB-OD2 3.44Å; S287-D289 PolarHBondContact O-N 3.2Å; S287-D289 PolarHBondContact OG-OD2 2.86Å
288D37.9Very low45.8Very low164 Ų164120 Ų12088%0.87761%0.607SS**  trans-71.470.4166.6-80.9-37.8000109.6
289D35.8Very low47.7Very low135 Ų135120.5 Ų120.572%0.72262%0.619SS**  trans-103.470.1167.1-67.9-51000109S287S287-D289 WeakPolarHBondContact CB-OD2 3.44Å; S287-D289 PolarHBondContact O-N 3.2Å; S287-D289 PolarHBondContact OG-OD2 2.86Å
290V42.4Very low50Low123 Ų123118.5 Ų118.575%0.74560%0.597SS**PPolyproline II helixtrans-69.9123.2155.9179.50000105.9K292V290-K292 PolarHBondContact O-N 3.04Å; V290-K292 VanDerWaalsContact O-N 3.12Å
291A33.3Very low52.1Low57 Ų57113.9 Ų113.947%0.47159%0.586SS.*PPolyproline II helixtrans-47.5122.7172.800000109
292K49.7Very low54.2Low135 Ų135117.5 Ų117.559%0.58760%0.598SS**PPolyproline II helixtrans-68.1141.9179-69.3177.3-177.8170.90107.3V290 E294 E295V290-K292 PolarHBondContact O-N 3.04Å; V290-K292 VanDerWaalsContact O-N 3.12Å; K292-E294 PolarHBondContact O-N 2.95Å; K292-E295 WeakPolarHBondContact O-CB 3.47Å; K292-E295 PolarHBondContact O-N 3.38Å
293K54.5Low56.5Low143 Ų143112.5 Ų112.562%0.62258%0.581SS**G310 helixtrans-52.5-18.8177.8-170.9176178.6-175.20113.8E295 V324K293-E295 VanDerWaalsContact C-N 3.3Å; K293-V324 HydrophobicContact CD-CG2 4.12Å
294E55.2Low59.1Low123 Ų123110.6 Ų110.658%0.57558%0.58SS**G310 helixtrans-71.1-22.2175.5-64.3147.6-154.800113.2K292K292-E294 PolarHBondContact O-N 2.95Å
295E58.9Low61.4Low132 Ų132107.1 Ų107.162%0.61756%0.562SS**G310 helixtrans-99.71.8-177.3-59.1176168.900113K292 K293 P309K292-E295 WeakPolarHBondContact O-CB 3.47Å; K292-E295 PolarHBondContact O-N 3.38Å; K293-E295 VanDerWaalsContact C-N 3.3Å; E295-P309 VanDerWaalsContact O-CG 3.32Å; E295-P309 WeakPolarHBondContact O-CG 3.4Å
296E69.2Low63.6Low102 Ų102101.4 Ų101.448%0.47755%0.547SS..SBendtrans-94.6142.3178.1-66.1-173.5159.900112
297D79.8Confident65.9Low89 Ų8995.1 Ų95.148%0.47651%0.509SS..  trans-55.4139.6167.8-72.6-27.7000109.5I306 N307 Q308 P309D297-I306 HydrophobicContact CB-CG2 3.59Å; D297-N307 CarbonylContact C-O 3.6Å; D297-N307 WeakPolarHBondContact CA-O 3.33Å; D297-Q308 PolarHBondContact OD1-NE2 3.33Å; D297-Q308 VanDerWaalsContact OD1-NE2 3.12Å; D297-P309 WeakPolarHBondContact OD1-CD 3.33Å
298W84.5Confident68.5Low23 Ų2396.9 Ų96.99%0.08751%0.509CS..EExtended strand (participates in β ladder)trans-119.1132.1-177.669-80000111.7C300 N307 Q308 A311 C314 K321W298-C300 HydrophobicContact CZ3-CB 4.26Å; W298-N307 HydrophobicContact CD2-CB 4.2Å; W298-N307 HydrophobicContact CG-CB 4.45Å; W298-N307 HydrophobicContact CZ2-CB 3.88Å; W298-N307 PolarHBondContact N-O 3.24Å; W298-N307 PolarHBondContact O-N 2.91Å; W298-N307 PolarHBondContact O-ND2 3.05Å; W298-Q308 PolarHBondContact NE1-O 2.93Å; W298-A311 PolarHBondContact NE1-O 3.14Å; W298-A311 VanDerWaalsContact NE1-O 3.15Å; W298-C314 HydrophobicContact CH2-CB 4.03Å; W298-K321 HydrophobicContact CD2-CB 4.3Å; W298-K321 HydrophobicContact CD2-CD 4.29Å; W298-K321 HydrophobicContact CD2-CG 3.8Å; W298-K321 HydrophobicContact CE3-CG 4.26Å; W298-K321 HydrophobicContact CG-CD 4.15Å; W298-K321 HydrophobicContact CG-CG 4.07Å; W298-K321 HydrophobicContact CH2-CB 4.1Å; W298-K321 HydrophobicContact CZ2-CB 3.79Å; W298-K321 HydrophobicContact CZ2-CG 4.19Å; W298-K321 HydrophobicContact CZ3-CB 4.46Å
299A87.1Confident70.5Confident61 Ų6189.9 Ų89.950%0.50447%0.473SS..EExtended strand (participates in β ladder)trans-79.9129.3174.500000110.3Q301 L305A299-Q301 PolarHBondContact O-N 2.7Å; A299-L305 CarbonylContact C-O 3.48Å; A299-L305 WeakPolarHBondContact CA-O 3.4Å
300C83.7Confident72.7Confident2 Ų290.5 Ų90.51%0.01447%0.471CS..  trans-61.6127.9172.7177.70000110.5W298 L302 C303 T304 L305 C314 C317W298-C300 HydrophobicContact CZ3-CB 4.26Å; C300-L302 PolarHBondContact O-N 3.08Å; C300-L302 PolarHBondContact SG-N 2.97Å; C300-L302 VanDerWaalsContact SG-N 3.43Å; C300-C303 VanDerWaalsContact SG-SG 3.68Å; C300-T304 WeakPolarHBondContact O-CA 3.29Å; C300-T304 PolarHBondContact O-N 2.82Å; C300-L305 PolarHBondContact N-O 3.34Å; C300-C314 HydrophobicContact CB-CB 3.82Å; C300-C314 WeakPolarHBondContact CB-SG 3.37Å; C300-C314 VanDerWaalsContact SG-SG 3.69Å; C300-C317 PolarHBondContact SG-SG 3.11Å
301Q84.1Confident74.6Confident157 Ų15785.5 Ų85.573%0.73444%0.443SS*.THydrogen-bonded Turntrans-68-19.3-179.4-66.1-171.2-8.100113.9A299 P322A299-Q301 PolarHBondContact O-N 2.7Å; Q301-P322 HydrophobicContact CG-CG 4.39Å
302L83Confident77.1Confident132 Ų13293.5 Ų93.569%0.69146%0.461SS*.THydrogen-bonded Turntrans-93.1-51.4179.1-65.2-171.5000113C300 T319C300-L302 PolarHBondContact O-N 3.08Å; C300-L302 PolarHBondContact SG-N 2.97Å; C300-L302 VanDerWaalsContact SG-N 3.43Å; L302-T319 HydrophobicContact CD1-CG2 3.95Å; L302-T319 VanDerWaalsContact CD1-OG1 3.26Å; L302-T319 WeakPolarHBondContact CD1-OG1 3.48Å; L302-T319 HydrophobicContact CG-CG2 4.02Å
303C83.3Confident79Confident49 Ų4988.6 Ų88.633%0.33145%0.445SS..THydrogen-bonded Turntrans-109-0-173.272.60000114.3C300 L305 C314 C317C300-C303 VanDerWaalsContact SG-SG 3.68Å; C303-L305 PolarHBondContact O-N 3.37Å; C303-C314 PolarHBondContact SG-SG 3.49Å; C303-C317 HydrophobicContact CB-CB 4.37Å; C303-C317 PolarHBondContact SG-SG 3.5Å
304T84.1Confident80.6Confident111 Ų11181.8 Ų81.868%0.68142%0.416SS*.  trans63.63.7179.570.90000116.2C300 I306C300-T304 WeakPolarHBondContact O-CA 3.29Å; C300-T304 PolarHBondContact O-N 2.82Å; T304-I306 PolarHBondContact O-N 3.13Å
305L77.8Confident82.1Confident71 Ų7181.6 Ų81.637%0.37242%0.419SS..  trans-59.8132.7173.3-175.471.5000110.2A299 C300 C303 N307 D315 A316A299-L305 CarbonylContact C-O 3.48Å; A299-L305 WeakPolarHBondContact CA-O 3.4Å; C300-L305 PolarHBondContact N-O 3.34Å; C303-L305 PolarHBondContact O-N 3.37Å; L305-N307 PolarHBondContact O-ND2 2.9Å; L305-D315 HydrophobicContact CD2-CB 4.1Å; L305-A316 HydrophobicContact CD2-CB 3.65Å
306I86.5Confident83.2Confident116 Ų11678.8 Ų78.860%0.59542%0.418SS*.EExtended strand (participates in β ladder)trans-83.8115.1175.2-58.1179.3000108.1D297 T304D297-I306 HydrophobicContact CB-CG2 3.59Å; T304-I306 PolarHBondContact O-N 3.13Å
307N83.1Confident84Confident0 Ų076.4 Ų76.40%041%0.412CS..EExtended strand (participates in β ladder)trans-103.1151.3-179.2-56.6-82.1000110D297 W298 L305 A311 C314 D315D297-N307 CarbonylContact C-O 3.6Å; D297-N307 WeakPolarHBondContact CA-O 3.33Å; W298-N307 HydrophobicContact CD2-CB 4.2Å; W298-N307 HydrophobicContact CG-CB 4.45Å; W298-N307 HydrophobicContact CZ2-CB 3.88Å; W298-N307 PolarHBondContact N-O 3.24Å; W298-N307 PolarHBondContact O-N 2.91Å; W298-N307 PolarHBondContact O-ND2 3.05Å; L305-N307 PolarHBondContact O-ND2 2.9Å; N307-A311 HydrophobicContact CB-CB 4.14Å; N307-C314 VanDerWaalsContact OD1-CA 3.31Å; N307-C314 WeakPolarHBondContact OD1-CA 3.36Å; N307-D315 PolarHBondContact OD1-N 2.74Å
308Q84.1Confident84.4Confident109 Ų10978.7 Ų78.751%0.50942%0.424SS..  trans-61.8155.8176.1-68.7-69.3-77.100111.7D297 W298 E310 A311D297-Q308 PolarHBondContact OD1-NE2 3.33Å; D297-Q308 VanDerWaalsContact OD1-NE2 3.12Å; W298-Q308 PolarHBondContact NE1-O 2.93Å; Q308-E310 PolarHBondContact O-N 3.32Å; Q308-A311 WeakPolarHBondContact O-CB 3.41Å; Q308-A311 PolarHBondContact O-N 3.16Å; Q308-A311 VanDerWaalsContact O-N 3.12Å
309P81Confident84.7Confident18 Ų1878.9 Ų78.912%0.11743%0.427CS..THydrogen-bonded Turntrans-60.2-33.7-176.1-19.631.7000112.8E295 D297 A311 K321E295-P309 VanDerWaalsContact O-CG 3.32Å; E295-P309 WeakPolarHBondContact O-CG 3.4Å; D297-P309 WeakPolarHBondContact OD1-CD 3.33Å; P309-A311 VanDerWaalsContact C-N 3.31Å; P309-A311 PolarHBondContact O-N 3.38Å; P309-K321 PolarHBondContact O-NZ 2.68Å
310E81.1Confident84.7Confident147 Ų14780.5 Ų80.569%0.68743%0.433SS*.THydrogen-bonded Turntrans-77.7-14.2-177.9-51.875.7-161.800113.4Q308 R312Q308-E310 PolarHBondContact O-N 3.32Å; E310-R312 PolarHBondContact O-N 2.97Å
311A83.6Confident84.9Confident18 Ų1883.4 Ų83.415%0.14945%0.445CS..  trans-71.3119.3-177.600000111W298 N307 Q308 P309 A313W298-A311 PolarHBondContact NE1-O 3.14Å; W298-A311 VanDerWaalsContact NE1-O 3.15Å; N307-A311 HydrophobicContact CB-CB 4.14Å; Q308-A311 WeakPolarHBondContact O-CB 3.41Å; Q308-A311 PolarHBondContact O-N 3.16Å; Q308-A311 VanDerWaalsContact O-N 3.12Å; P309-A311 VanDerWaalsContact C-N 3.31Å; P309-A311 PolarHBondContact O-N 3.38Å; A311-A313 VanDerWaalsContact C-N 3.32Å
312R86Confident84.6Confident225 Ų22578.8 Ų78.885%0.84943%0.429SS*.SBendtrans-78.7-14.7178.7-64.3-174.8179.1-177.6-1.3113.6E310 K321E310-R312 PolarHBondContact O-N 2.97Å; R312-K321 PolarHBondContact O-N 2.71Å
313A89.2Confident84Confident32 Ų3280.9 Ų80.926%0.26444%0.435SS..BIsolated β-bridgetrans-149.3162.8176.100000110A311 T319A311-A313 VanDerWaalsContact C-N 3.32Å; A313-T319 CarbonylContact C-O 3.43Å; A313-T319 VanDerWaalsContact CA-O 3.23Å; A313-T319 WeakPolarHBondContact CA-O 3.39Å
314C87.5Confident82.8Confident0 Ų083 Ų830%045%0.446CS..  trans-68.9130.6-179.4176.80000111.1W298 C300 C303 N307 A316 L318 T319W298-C314 HydrophobicContact CH2-CB 4.03Å; C300-C314 HydrophobicContact CB-CB 3.82Å; C300-C314 WeakPolarHBondContact CB-SG 3.37Å; C300-C314 VanDerWaalsContact SG-SG 3.69Å; C303-C314 PolarHBondContact SG-SG 3.49Å; N307-C314 VanDerWaalsContact OD1-CA 3.31Å; N307-C314 WeakPolarHBondContact OD1-CA 3.36Å; C314-A316 PolarHBondContact O-N 3.44Å; C314-L318 WeakPolarHBondContact O-CA 3.13Å; C314-L318 PolarHBondContact O-N 2.94Å; C314-T319 PolarHBondContact N-O 2.75Å
315D87.5Confident80.8Confident119 Ų11985.9 Ų85.964%0.63645%0.452SS*.THydrogen-bonded Turntrans-64.9-25.8-176.9-69.8-25.9000113.3L305 N307L305-D315 HydrophobicContact CD2-CB 4.1Å; N307-D315 PolarHBondContact OD1-N 2.74Å
316A81.8Confident79.3Confident74 Ų7490.7 Ų90.761%0.61247%0.469SS*.THydrogen-bonded Turntrans-91.4-42.2-179.700000114.1L305 C314L305-A316 HydrophobicContact CD2-CB 3.65Å; C314-A316 PolarHBondContact O-N 3.44Å
317C86.4Confident76.9Confident51 Ų5192.5 Ų92.535%0.34548%0.481SS..THydrogen-bonded Turntrans-123.15.8-170.568.20000113.9C300 C303 T319C300-C317 PolarHBondContact SG-SG 3.11Å; C303-C317 HydrophobicContact CB-CB 4.37Å; C303-C317 PolarHBondContact SG-SG 3.5Å; C317-T319 PolarHBondContact O-N 2.75Å; C317-T319 PolarHBondContact SG-OG1 3.38Å
318L88.2Confident74.5Confident138 Ų138100.1 Ų100.172%0.72352%0.521SS*.  trans58.914.9175.7-53.4176.7000114.8C314C314-L318 WeakPolarHBondContact O-CA 3.13Å; C314-L318 PolarHBondContact O-N 2.94Å
319T89.6Confident72.1Confident27 Ų27103 Ų10317%0.16654%0.538CS..PPolyproline II helixtrans-65128.6175.1-52.50000110L302 A313 C314 C317L302-T319 HydrophobicContact CD1-CG2 3.95Å; L302-T319 VanDerWaalsContact CD1-OG1 3.26Å; L302-T319 WeakPolarHBondContact CD1-OG1 3.48Å; L302-T319 HydrophobicContact CG-CG2 4.02Å; A313-T319 CarbonylContact C-O 3.43Å; A313-T319 VanDerWaalsContact CA-O 3.23Å; A313-T319 WeakPolarHBondContact CA-O 3.39Å; C314-T319 PolarHBondContact N-O 2.75Å; C317-T319 PolarHBondContact O-N 2.75Å; C317-T319 PolarHBondContact SG-OG1 3.38Å
320P87.5Confident69.7Low94 Ų94107.5 Ų107.561%0.6157%0.571SS**BIsolated β-bridgetrans-64.2150.6-17824.7-32.7000112.6
321K86.9Confident67.4Low63 Ų63106.8 Ų106.827%0.27458%0.576SS.*PPolyproline II helixtrans-65.8131.5175.4-173.3176.7-173.2179.30109.8W298 P309 R312W298-K321 HydrophobicContact CD2-CB 4.3Å; W298-K321 HydrophobicContact CD2-CD 4.29Å; W298-K321 HydrophobicContact CD2-CG 3.8Å; W298-K321 HydrophobicContact CE3-CG 4.26Å; W298-K321 HydrophobicContact CG-CD 4.15Å; W298-K321 HydrophobicContact CG-CG 4.07Å; W298-K321 HydrophobicContact CH2-CB 4.1Å; W298-K321 HydrophobicContact CZ2-CB 3.79Å; W298-K321 HydrophobicContact CZ2-CG 4.19Å; W298-K321 HydrophobicContact CZ3-CB 4.46Å; P309-K321 PolarHBondContact O-NZ 2.68Å; R312-K321 PolarHBondContact O-N 2.71Å
322P78.2Confident64.8Low61 Ų61115 Ų11540%0.39661%0.612SS.*PPolyproline II helixtrans-66132.8177.7-18.430.3000112.4Q301Q301-P322 HydrophobicContact CG-CG 4.39Å
323E70.6Confident62Low175 Ų175109 Ų10982%0.81861%0.61SS**PPolyproline II helixtrans-81.7142.5175.3-64.7-173.8169.800111.5
324V58.5Low59.2Low94 Ų94112 Ų11257%0.5763%0.629SS**  trans-102.3109.9178.8-177.50000108.9K293K293-V324 HydrophobicContact CD-CG2 4.12Å
325H41.3Very low56.6Low172 Ų172118 Ų11880%0.79667%0.668SS**  trans-72.6131.2171.9-82.4-87.4000111
326K46.2Very low54.1Low171 Ų171120.8 Ų120.874%0.74368%0.675SS**  trans-101.5101.1167.8-74.9175.8179.4168.20107.4
327D36Very low51.8Low155 Ų155123.9 Ų123.983%0.82969%0.686SS**  trans-161.9149.6156.5-88.4-34.1000109.7
328D33.3Very low49.1Very low160 Ų160125.6 Ų125.686%0.85670%0.704SS**  trans93.771.8178.2-59.5-19.9000118.3
329I34.1Very low46.4Very low168 Ų168126.6 Ų126.686%0.86271%0.71SS**  trans-83.5117.5146.6-64.9171.4000107.4
330S30.1Very low43.8Very low114 Ų114133.5 Ų133.580%0.79775%0.745SS**  trans-123.6128.7159.758.30000110.1
331T33.1Very low41Very low131 Ų131136 Ų13680%0.80475%0.752SS**  trans-74.6127.8-172.8-380000110.7
332E29.5Very low38.3Very low192 Ų192142.6 Ų142.690%0.89778%0.78SS**  trans163.9117.7139.3-79.9-128.2152.200110.1
333A27.2Very low35.9Very low98 Ų98149.2 Ų149.281%0.8180%0.799SS**  trans135.6115.8151.700000114.6
334S29.6Very low34.2Very low94 Ų94145.9 Ų145.966%0.65779%0.792SS**  trans44.2121.6143.2-169.30000120.3F336S334-F336 PolarHBondContact O-N 3.01Å
335P34Very low33Very low128 Ų128147.1 Ų147.183%0.83180%0.804SS**SBendtrans-84.364.3173.536.4-31.8000110.9
336F33.5Very low32.5Very low177 Ų177146 Ų14678%0.77680%0.804SS**SBendtrans-141.1116.2154.4-92-83.6000107.9S334S334-F336 PolarHBondContact O-N 3.01Å
337T34.6Very low32Very low138 Ų138142.5 Ų142.585%0.84781%0.807SS**  trans70.39616555.40000119.8
338A29.5Very low31.8Very low88 Ų88144.1 Ų144.173%0.72781%0.807SS**  trans164.9119.4131.300000106.1
339D31.8Very low32.1Very low159 Ų159145.6 Ų145.685%0.8580%0.801SS**  -139.7115.157.9-75.3-42.9000113.3
340L33.9Very low32.1Very low171 Ų171146.6 Ų146.690%0.89580%0.799SS**  trans-82.1110.9161-75.8159000107.9K342L340-K342 PolarHBondContact O-N 2.84Å; L340-K342 VanDerWaalsContact O-N 3.09Å
341I28.9Very low32.4Very low147 Ų147146 Ų14675%0.75479%0.792SS**  trans-71.1107160.7-66.6-179.8000108.2Y343I341-Y343 HydrophobicContact CG2-CD2 4.31Å; I341-Y343 PolarHBondContact O-N 3.08Å
342K30.5Very low32.9Very low201 Ų201150.7 Ų150.787%0.87480%0.795SS**  trans-54.1110.2154.2-82.7173.1173.3170.20109L340L340-K342 PolarHBondContact O-N 2.84Å; L340-K342 VanDerWaalsContact O-N 3.09Å
343Y28.1Very low33.6Very low200 Ų200146.6 Ų146.678%0.78478%0.776SS**  trans-83.3145.3151.7-112.8-100.6000109.1I341 C345I341-Y343 HydrophobicContact CG2-CD2 4.31Å; I341-Y343 PolarHBondContact O-N 3.08Å; Y343-C345 PolarHBondContact O-N 3.17Å
344P34.2Very low34.4Very low105 Ų105150.6 Ų150.668%0.68278%0.778SS**SBendtrans-67.8123.1-16826.5-32.6000111.7
345C32.8Very low35Very low121 Ų121150.9 Ų150.982%0.81877%0.772SS**  trans45.281.7151-60.70000118.2Y343Y343-C345 PolarHBondContact O-N 3.17Å
346N32.4Very low35.6Very low149 Ų149151.3 Ų151.380%0.79776%0.76SS**  trans-117.754.2149.8-85-35.2000110.6F348N346-F348 PolarHBondContact O-N 3.24Å
347A34.1Very low36.3Very low97 Ų97146.3 Ų146.380%0.80274%0.744SS**  trans-9175.7163.800000109.1R349A347-R349 PolarHBondContact O-N 3.26Å
348F32.8Very low37Very low189 Ų189143 Ų14383%0.82972%0.722SS**  trans-72.885160.3-79.4-79000108.4N346N346-F348 PolarHBondContact O-N 3.24Å
349R40.1Very low37.5Very low191 Ų191146.9 Ų146.972%0.72172%0.717SS**PPolyproline II helixtrans-57.8134.3152-164.5178.4-168176.25106.1A347 P351A347-R349 PolarHBondContact O-N 3.26Å; R349-P351 WeakPolarHBondContact O-CD 3.25Å; R349-P351 VanDerWaalsContact O-N 3.11Å
350K34.3Very low38.1Very low189 Ų189148.7 Ų148.782%0.82271%0.712SS**PPolyproline II helixtrans-48.6124167.9-88.4-176.3175-178.80107.8R352K350-R352 PolarHBondContact O-N 2.73Å
351P35.5Very low38.5Very low102 Ų102144.7 Ų144.766%0.66270%0.699SS**PPolyproline II helixtrans-55.8136.7174.2-20.831.3000108.4R349 E353R349-P351 WeakPolarHBondContact O-CD 3.25Å; R349-P351 VanDerWaalsContact O-N 3.11Å; P351-E353 PolarHBondContact O-N 2.85Å
352R43.3Very low39.1Very low228 Ų228140.9 Ų140.986%0.8669%0.689SS**SBendtrans-77.13.6170.2-78.1-177168.9-175-4.3111.9K350K350-R352 PolarHBondContact O-N 2.73Å
353E44.8Very low39.7Very low106 Ų106141.6 Ų141.650%0.49569%0.692SS.*SBendtrans-128.1125.5-175.8-73.5162.9-179.400110.4P351 L355 T374P351-E353 PolarHBondContact O-N 2.85Å; E353-L355 PolarHBondContact O-N 3.4Å; E353-T374 HydrophobicContact CG-CG2 3.92Å
354E43.8Very low40.5Very low182 Ų182136 Ų13685%0.8570%0.696SS**  trans-84.395176.3-77.4-173.1160.600110.4
355L42.5Very low40.8Very low101 Ų101135.8 Ų135.853%0.52969%0.693SS.*  trans-78.2121.8169.2-96.5148.7000110.6E353 F370E353-L355 PolarHBondContact O-N 3.4Å; L355-F370 HydrophobicContact CD2-CB 4.27Å; L355-F370 HydrophobicContact CD2-CD1 4.47Å
356K46.6Very low41.6Very low136 Ų136133 Ų13359%0.59168%0.675SS**EExtended strand (participates in β ladder)trans-98.7114.6175.1-168.8175.7-179.5177.90110.5
357V48.8Very low42.2Very low73 Ų73130.3 Ų130.344%0.44266%0.664SS.*EExtended strand (participates in β ladder)trans-91.6125.3174.6-175.50000109.2L368 F370V357-L368 HydrophobicContact CG1-CD1 4.4Å; V357-L368 HydrophobicContact CG1-CD2 3.74Å; V357-L368 HydrophobicContact CG1-CG 3.96Å; V357-F370 HydrophobicContact CG2-CD1 3.8Å; V357-F370 HydrophobicContact CG2-CE1 3.73Å
358N47.8Very low42.7Very low69 Ų69129.7 Ų129.737%0.36965%0.647SS.*EExtended strand (participates in β ladder)trans-120.7136.8174.3-62.3-61.1000110.5
359W40.2Very low43.6Very low168 Ų168124.1 Ų124.164%0.63663%0.628SS**EExtended strand (participates in β ladder)trans-86.1128.1170.7-112.267.7000109.6S366W359-S366 VanDerWaalsContact CH2-OG 3.28Å; W359-S366 WeakPolarHBondContact CH2-OG 3.37Å; W359-S366 WeakPolarHBondContact CZ3-OG 3.4Å
360R45.6Very low43.9Very low197 Ų197121.4 Ų121.474%0.74362%0.621SS**EExtended strand (participates in β ladder)trans-127.5123.6167.7-70.6-172177.3-109.93108.9
361S40.6Very low44.9Very low88 Ų88115.1 Ų115.162%0.61560%0.602SS**EExtended strand (participates in β ladder)trans-104121.7172.6-58.80000108.4
362A41.8Very low45.2Very low66 Ų66114.9 Ų114.955%0.54559%0.594SS.*EExtended strand (participates in β ladder)trans-138.2127.916700000107.8G364A362-G364 PolarHBondContact O-N 3.05Å
363F43.2Very low45.5Very low216 Ų216111 Ų11195%0.94759%0.588SS**THydrogen-bonded Turntrans50.449.3175.1-57.1-77.1000116.3T365F363-T365 VanDerWaalsContact C-N 3.32Å; F363-T365 PolarHBondContact O-N 2.91Å
364G44.5Very low45.4Very low83 Ų83109.7 Ų109.786%0.85659%0.587SS**THydrogen-bonded Turntrans82.6-7.6160.900000116.9A362A362-G364 PolarHBondContact O-N 3.05Å
365T40.8Very low45.1Very low101 Ų101109.6 Ų109.662%0.6259%0.587SS**EExtended strand (participates in β ladder)trans-111.8133.6167.639.80000110.1F363F363-T365 VanDerWaalsContact C-N 3.32Å; F363-T365 PolarHBondContact O-N 2.91Å
366S50.2Low44.6Very low63 Ų63114.3 Ų114.344%0.44160%0.603SS.*EExtended strand (participates in β ladder)trans-102.5114.1179.5-59.80000109W359W359-S366 VanDerWaalsContact CH2-OG 3.28Å; W359-S366 WeakPolarHBondContact CH2-OG 3.37Å; W359-S366 WeakPolarHBondContact CZ3-OG 3.4Å
367T45.8Very low43.9Very low92 Ų92113.5 Ų113.556%0.56461%0.612SS**EExtended strand (participates in β ladder)trans-111131.7-179-53.40000109.7
368L44.6Very low43.1Very low84 Ų84119.1 Ų119.144%0.4463%0.63SS.*EExtended strand (participates in β ladder)trans-84.2125.5177.3-145109.8000109.3V357 F370V357-L368 HydrophobicContact CG1-CD1 4.4Å; V357-L368 HydrophobicContact CG1-CD2 3.74Å; V357-L368 HydrophobicContact CG1-CG 3.96Å; L368-F370 HydrophobicContact CD2-CD2 4.31Å; L368-F370 HydrophobicContact CD2-CE1 3.79Å; L368-F370 HydrophobicContact CD2-CE2 3.49Å; L368-F370 VanDerWaalsContact CD2-CE2 3.49Å; L368-F370 HydrophobicContact CD2-CZ 3.18Å
369V49.8Very low42.3Very low72 Ų72121.9 Ų121.944%0.43665%0.652SS.*EExtended strand (participates in β ladder)trans-116.6126.3178.8-176.30000109.5
370F47.2Very low41.8Very low133 Ų133120.5 Ų120.558%0.58366%0.662SS**EExtended strand (participates in β ladder)trans-98.9133.7172.8-60.9-85.9000109.2L355 V357 L368L355-F370 HydrophobicContact CD2-CB 4.27Å; L355-F370 HydrophobicContact CD2-CD1 4.47Å; V357-F370 HydrophobicContact CG2-CD1 3.8Å; V357-F370 HydrophobicContact CG2-CE1 3.73Å; L368-F370 HydrophobicContact CD2-CD2 4.31Å; L368-F370 HydrophobicContact CD2-CE1 3.79Å; L368-F370 HydrophobicContact CD2-CE2 3.49Å; L368-F370 VanDerWaalsContact CD2-CE2 3.49Å; L368-F370 HydrophobicContact CD2-CZ 3.18Å
371S55.4Low41Very low58 Ų58120.3 Ų120.341%0.40667%0.666SS.*EExtended strand (participates in β ladder)trans-129.7125.9173.5-55.60000109.1
372D41.5Very low40.4Very low96 Ų96121.3 Ų121.351%0.51367%0.673SS.*  trans-90.9141.2179.4-160.3-4.5000110.3T374D372-T374 PolarHBondContact OD1-OG1 3.24Å
373M49.4Very low40Very low147 Ų147123.2 Ų123.272%0.72468%0.68SS**  trans-115.88.1-172.3-72.7-67.5-63.100113.4E375M373-E375 VanDerWaalsContact C-N 3.35Å; M373-E375 PolarHBondContact O-N 3.12Å; M373-E375 VanDerWaalsContact O-N 3.17Å
374T44.3Very low39.2Very low79 Ų79120.5 Ų120.549%0.48568%0.675SS.*  trans-88.172.4173.446.10000111.6E353 D372E353-T374 HydrophobicContact CG-CG2 3.92Å; D372-T374 PolarHBondContact OD1-OG1 3.24Å
375E37Very low38.3Very low180 Ų180121.6 Ų121.684%0.84167%0.669SS**  trans-164.3104.9136.9-75.9-144.6156.800107.8M373 P377M373-E375 VanDerWaalsContact C-N 3.35Å; M373-E375 PolarHBondContact O-N 3.12Å; M373-E375 VanDerWaalsContact O-N 3.17Å; E375-P377 WeakPolarHBondContact O-CD 3.05Å
376K32.2Very low38.3Very low200 Ų200122.5 Ų122.587%0.8768%0.677SS**  trans-85.4114.8156.9-81.5-176.6178.2177.10106.5K378K376-K378 PolarHBondContact O-N 3.46Å
377P32Very low37.2Very low118 Ų118124.5 Ų124.577%0.76670%0.697SS**  trans-63.3126.2168.7-13.427.5000108.2E375E375-P377 WeakPolarHBondContact O-CD 3.05Å
378K32.1Very low36.3Very low191 Ų191123.1 Ų123.183%0.8370%0.701SS**  trans-64.1145169.3-74.4178.3179.8173.40109.2K376 V380K376-K378 PolarHBondContact O-N 3.46Å; K378-V380 PolarHBondContact O-N 2.94Å
379P29.5Very low35.6Very low128 Ų128124.2 Ų124.283%0.83172%0.716SS**  trans-74.3111.1178.430-30.7000109.3
380V31.2Very low34.7Very low138 Ų138128 Ų12884%0.83673%0.728SS**  trans-82.6126.6164.5178.60000107.5K378K378-V380 PolarHBondContact O-N 2.94Å
381K27.2Very low33.7Very low193 Ų193127.9 Ų127.984%0.83973%0.733SS**  trans-60.7131.6174.7-67.6176.4176.9178.60109.5
382S28Very low32.4Very low109 Ų109131.5 Ų131.576%0.76275%0.748SS**  trans-35155.1165.317.50000114.5
383P35.2Very low31.8Very low107 Ų107131.9 Ų131.970%0.69576%0.758SS**  -152.7166.563.138.6-16.4000119.3
384L26.3Very low30.7Very low158 Ų158132.4 Ų132.483%0.82776%0.763SS**  trans79.9103.4151.6-67.9144.2000120
385S25.1Very low30Very low107 Ų107133 Ų13375%0.74878%0.776SS**  19.3167119.4-44.40000121
386P40.9Very low29.6Very low119 Ų119128.4 Ų128.477%0.77377%0.769SS**  cis-136.7-171.2-28.331.2-9.1000112.7
387A26.4Very low29.4Very low106 Ų106126 Ų12688%0.87676%0.761SS**  trans81.1135.7163.700000116.5
388G27Very low29.3Very low62 Ų62130.5 Ų130.564%0.63976%0.763SS**  cis172.5154.7-1.900000109.6
389S29.8Very low28.9Very low107 Ų107124.6 Ų124.675%0.74876%0.755SS**  trans67145.2151.182.50000117.3
390H30.1Very low28.8Very low151 Ų151125.7 Ų125.770%0.69975%0.753SS**  cis-167.2146.929.9-116.3-64.4000109.9
391L27.8Very low28.6Very low132 Ų132129.3 Ų129.369%0.69175%0.754SS**  trans69.9143.5139.9-59.3164.6000119
392N28.4Very low28.6Very low133 Ų133128.7 Ų128.771%0.71175%0.751SS**  cis-158.1131.64.6-95.3-32.6000105.6
393S27.3Very low28.5Very low104 Ų104131.7 Ų131.773%0.72776%0.758SS**  54.5115.981.7-149.10000116.5
394L27.8Very low28Very low158 Ų158130.8 Ų130.883%0.82776%0.755SS**  163.5104.9128.9-84.3164.6000107.7
395A28.7Very low27.9Very low92 Ų92132 Ų13276%0.7675%0.753SS**  64.1129.890.900000111.9
396A28.7Very low27.8Very low83 Ų83132.2 Ų132.269%0.68675%0.754SS**  cis-154.5141.938.500000109.6
397E27.8Very low27.1Very low150 Ų150135.6 Ų135.670%0.70176%0.759SS**  65.9135.6102-64.4-161.5163.400113.8
398R29.1Very low27Very low213 Ų213133.6 Ų133.680%0.80475%0.749SS**  cis-166.9133.623.8-127172.3-131.4-128.3-5.2106.1
399G25.3Very low26.9Very low66 Ų66136.8 Ų136.868%0.6876%0.756SS**  120.498.3100.200000109.1
400L26.7Very low26.6Very low151 Ų151138 Ų13879%0.79176%0.76SS**  56114.782.2-76.4167.9000114.9
401Y26.9Very low26.4Very low214 Ų214136.7 Ų136.784%0.83977%0.767SS**  175.7105.1114.4-97.1-78.2000107.5
402K27.4Very low26.3Very low180 Ų180134 Ų13478%0.78376%0.764SS**  36.4116.598.2-88.8-173.7178.41790114.7
403N25.9Very low26.3Very low172 Ų172134.6 Ų134.692%0.9277%0.767SS**  -154.5142.3127.2-103.1-10.6000112.4
404S24.9Very low26.3Very low88 Ų88140.3 Ų140.362%0.61577%0.774SS**  trans-112.6169.3-175.453.90000110.9
405F23Very low26.2Very low183 Ų183136.5 Ų136.580%0.80377%0.766SS**  trans72.2146.8163.7-76.9-82.4000115.2
406C24.3Very low26Very low112 Ų112138.3 Ų138.376%0.75777%0.773SS**  cis-158.9167.626.9-125.90000112.4
407Q26.1Very low25.8Very low190 Ų190138.1 Ų138.189%0.88878%0.779SS**  trans-68.9166.7174.3-69.9163.9-60.800114.9
408G23.3Very low25.5Very low64 Ų64134.4 Ų134.466%0.6678%0.781SS**  trans130.1143.6143.400000113.2
409T25Very low25.3Very low129 Ų129136.5 Ų136.579%0.79179%0.789SS**  cis178.6143-7.610.50000105.2
410T25.1Very low25.2Very low134 Ų134142.5 Ų142.582%0.82280%0.799SS**  trans51.8138.2146.358.40000120.4
411S25.3Very low25.1Very low123 Ų123144.5 Ų144.586%0.8680%0.802SS**  -170.4-16750.871.90000112.3
412A26.3Very low24.9Very low76 Ų76143.4 Ų143.463%0.62880%0.804SS**  trans-128.2175.5-145.600000115.8
413N28.4Very low24.7Very low144 Ų144140.1 Ų140.177%0.7780%0.804SS**  trans89.7121.4149.4-59.4-26000121.6
414Y25.6Very low24.6Very low224 Ų224137 Ų13788%0.87880%0.802SS**  179.7110.5110.8-110.8-97.9000109.3
415A25.5Very low24.5Very low78 Ų78141.9 Ų141.965%0.64582%0.815SS**  64108.3103.700000114.9
416S26Very low24.6Very low131 Ų131141.6 Ų141.692%0.91682%0.821SS**  82.712580.6-70.90000114.5
417G24.1Very low24.5Very low79 Ų79140.6 Ų140.681%0.81482%0.815SS**  trans176.691.4167.900000112
418G21.7Very low24.4Very low71 Ų71141.7 Ų141.773%0.73282%0.817SS**  trans-99.4152.5165.200000110.7
419W23.6Very low24.5Very low257 Ų257142.4 Ų142.497%0.97383%0.825SS**  trans-139.8141.9166.7-83.274.4000111.4
420Q23.3Very low24.3Very low193 Ų193145.9 Ų145.990%0.90283%0.832SS**  trans-84.9168.9-171.7-76.1168.6-6700114.5
421K25.2Very low24.3Very low193 Ų193145.4 Ų145.484%0.83983%0.834SS**  trans-30.8144.7162.9-76.9173.7166.2178.20117.9
422Q22.6Very low24.1Very low190 Ų190147.5 Ų147.589%0.88883%0.834SS**  trans-152.8118.9130.8-91.5173.31.900105.1
423S22.7Very low24Very low112 Ų112148.2 Ų148.278%0.78384%0.841SS**  56.396.461.8-58.90000113.8
424A24.5Very low23.7Very low106 Ų106146.4 Ų146.488%0.87684%0.839SS**  trans-149.2108.7152.600000108.8
425E23Very low23.5Very low190 Ų190146.1 Ų146.189%0.88884%0.838SS**  trans-74.2142.2162.9-69.9172133.900109.5
426L24.2Very low23.5Very low178 Ų178148 Ų14893%0.93285%0.846SS**  trans-161.4151.2138.6-108.9144000110.9
427S23.7Very low23.5Very low91 Ų91150.3 Ų150.364%0.63684%0.842SS**  trans-103.8157.8-143.445.70000115.4
428K23.7Very low23.6Very low213 Ų213152.4 Ų152.493%0.92684%0.842SS**  trans64.3133.2141.8-76.6179178.9-174.30120.3
429G24.3Very low23.8Very low79 Ų79154.4 Ų154.481%0.81484%0.844SS**  trans168.780.5159.400000112
430E22Very low23.9Very low201 Ų201151.9 Ų151.994%0.93984%0.84SS**  trans-66.2143.5166.9-67.2169.313300110.9
431S24.8Very low23.9Very low124 Ų124152.5 Ų152.587%0.86784%0.84SS**  trans-161137.5140.81250000112
432L21.9Very low24Very low167 Ų167151.9 Ų151.987%0.87484%0.842SS**  trans-94.1142.6-179.4-173.382.8000109.8
433A23.5Very low24.1Very low92 Ų92154 Ų15476%0.7684%0.842SS**  trans148.6113.1150.800000109.7
434S21.8Very low24.3Very low105 Ų105155.6 Ų155.673%0.73484%0.84SS**  97.4119.975.3-168.70000112.5
435Y21.6Very low24.2Very low219 Ų219158 Ų15886%0.85984%0.838SS**  trans16.3125.9157.4-65.4-90.5000120.9
436S24.5Very low24.3Very low116 Ų116157.2 Ų157.281%0.81183%0.834SS**  174.2138.3111.543.20000112.8
437H26.8Very low24.4Very low181 Ų181154.2 Ų154.284%0.83883%0.828SS**  trans-65.6153.9167-79.7-81.7000111.3
438P26.1Very low24.7Very low123 Ų123155.6 Ų155.680%0.79984%0.835SS**  trans-134.8124.213022.1-3.2000113.7
439S25.9Very low25Very low113 Ų113151.3 Ų151.379%0.7983%0.829SS**  trans-63.6134.8158.2-54.80000110.4
440K25.4Very low25.1Very low203 Ų203153.5 Ų153.588%0.88383%0.829SS**  trans-129.4104.4160.2-93.6-175.6177.31780111
441K24.4Very low25.2Very low206 Ų206149 Ų14990%0.89682%0.82SS**  trans-57.9139.5151.2-86175.1170.6174.60108.5
442M27.4Very low25.4Very low181 Ų181150.9 Ų150.989%0.89282%0.82SS**  trans-128.6127.4155.1-87.7-174.570.200110
443R23.4Very low25.6Very low234 Ų234152.3 Ų152.388%0.88382%0.819SS**PPolyproline II helixtrans-64.9150.2169.5-84176.5167.9153.1-5.2110
444I26.5Very low25.7Very low146 Ų146152.9 Ų152.975%0.74982%0.824SS**PPolyproline II helixtrans-99.2118.7168.7-64.5169.3000106.1
445D22.5Very low26Very low156 Ų156157 Ų15783%0.83483%0.832SS**PPolyproline II helixtrans-95.4138.2162.1-83.5-38.4000109.3
446H26.6Very low26.2Very low174 Ų174154.9 Ų154.981%0.80684%0.835SS**PPolyproline II helixtrans-82.5128.7-179.3-70.6-82.1000110.8
447S25.2Very low26.2Very low115 Ų115153 Ų15380%0.80483%0.834SS**  trans-154.5137.4157.4-72.20000110.4
448P30Very low26.1Very low119 Ų119150.9 Ų150.977%0.77383%0.834SS**PPolyproline II helixtrans-82.1155.9-173.232.2-32.9000113
449P30.3Very low26.5Very low123 Ų123150.3 Ų150.380%0.79983%0.831SS**PPolyproline II helixtrans-82.3149.5-175.731.9-33000113.1
450P26.7Very low26.4Very low125 Ų125152.7 Ų152.781%0.81283%0.834SS**PPolyproline II helixtrans-82.9139.4175.632.2-30.5000112.3
451S25Very low26.4Very low107 Ų107148.5 Ų148.575%0.74883%0.83SS**PPolyproline II helixtrans-69.2135.4168.7174.50000110.7
452N28.7Very low26.5Very low164 Ų164142.2 Ų142.288%0.87783%0.825SS**  trans-128.7122163.9-98.1-17.9000111.2
453K25.6Very low26.4Very low196 Ų196139.9 Ų139.985%0.85282%0.82SS**  trans-67.8138.2179.3-68.3177.5173.8179.10110.9
454A26Very low26.7Very low105 Ų105137.8 Ų137.887%0.86882%0.821SS**  trans-78.7131.8163.500000109.7
455Q28.2Very low26.7Very low192 Ų192135.4 Ų135.490%0.89782%0.823SS**  trans-107.8138.1165.8-81.1-172.8-20.100109.8
456N25.6Very low27Very low174 Ų174132 Ų13293%0.9382%0.817SS**  trans-64.8143.4175.4-77.3-28.3000112.1
457G24.5Very low26.9Very low77 Ų77131.8 Ų131.879%0.79482%0.821SS**  trans-164.392.9165.100000111.2
458T23.9Very low27Very low136 Ų136132.2 Ų132.283%0.83482%0.82SS**  trans-65.5151.4150.990000108.4
459P34.2Very low26.9Very low111 Ų111131.1 Ų131.172%0.72182%0.82SS**  -154.717066.838.9-17000118.3
460N24.2Very low26.8Very low162 Ų162129 Ų12987%0.86681%0.813SS**  trans80.9133.3143.5-81.7-0.8000123.7
461S26.1Very low26.9Very low115 Ų115128.1 Ų128.180%0.80481%0.81SS**  trans-71.1136.8-178.6-165.20000111.9
462G25.3Very low27.3Very low75 Ų75130.4 Ų130.477%0.77381%0.812SS**  trans-159.888.4175.100000109.1Q464G462-Q464 PolarHBondContact O-N 2.99Å
463T27Very low27.9Very low131 Ų131125.1 Ų125.180%0.80479%0.792SS**  trans-63.5108.5-178-38.50000111.5
464Q28.5Very low29.1Very low190 Ų190119 Ų11989%0.88877%0.772SS**  trans-147.3116.8155-72.3-159.81.300113.1G462G462-Q464 PolarHBondContact O-N 2.99Å
465A26.1Very low30.7Very low97 Ų97119.3 Ų119.380%0.80276%0.763SS**  trans45.1105.7148.500000119.8
466A29.5Very low32.7Very low85 Ų85113.2 Ų113.270%0.70274%0.74SS**  trans-56.9127.7163.300000112.6
467N24.8Very low35.3Very low168 Ų168106.4 Ų106.490%0.89871%0.705SS**  trans-12478.5153.1-94.4-26.4000107.8A469N467-A469 VanDerWaalsContact C-N 3.27Å; N467-A469 PolarHBondContact O-N 3.32Å
468T26.3Very low38.3Very low125 Ų125106 Ų10677%0.76769%0.689SS**  trans-75.780.8174.6-32.80000108.8A470T468-A470 PolarHBondContact O-N 2.85Å
469A28.2Very low41.2Very low96 Ų9699.5 Ų99.579%0.79365%0.649SS**  trans-71.987160.700000107.6N467 S471N467-A469 VanDerWaalsContact C-N 3.27Å; N467-A469 PolarHBondContact O-N 3.32Å; A469-S471 PolarHBondContact O-N 3.36Å
470A27.8Very low43.5Very low78 Ų7899 Ų9965%0.64565%0.648SS**  trans-55.1107.6169.100000108.3T468 I472T468-A470 PolarHBondContact O-N 2.85Å; A470-I472 VanDerWaalsContact C-N 3.31Å; A470-I472 PolarHBondContact O-N 3.08Å
471S30.3Very low46.2Very low106 Ų10695 Ų9574%0.74163%0.634SS**  trans-68.791.1177.2-1690000108.4A469 A473A469-S471 PolarHBondContact O-N 3.36Å; S471-A473 PolarHBondContact O-N 3.02Å; S471-A473 VanDerWaalsContact O-N 3.16Å
472I33Very low49Very low155 Ų15592.9 Ų92.980%0.79561%0.611SS**  trans-55.5118.6175.6-64.2171.2000107.6A470A470-I472 VanDerWaalsContact C-N 3.31Å; A470-I472 PolarHBondContact O-N 3.08Å
473A41.3Very low51.8Low54 Ų5499.7 Ų99.745%0.44661%0.613SS.*  trans-55.1139.8177.800000111S471 T475S471-A473 PolarHBondContact O-N 3.02Å; S471-A473 VanDerWaalsContact O-N 3.16Å; A473-T475 VanDerWaalsContact C-N 3.33Å; A473-T475 PolarHBondContact O-N 2.68Å
474P51.1Low54.3Low67 Ų67100 Ų10044%0.43560%0.6SS.*  trans-76.390.5172.229.6-29.3000108.4
475T60Low56.8Low112 Ų11295.1 Ų95.169%0.68758%0.584SS**PPolyproline II helixtrans-58.1141.5158.838.30000108.4A473A473-T475 VanDerWaalsContact C-N 3.33Å; A473-T475 PolarHBondContact O-N 2.68Å
476P69.1Low59.6Low64 Ų6491 Ų9142%0.41655%0.549SS..PPolyproline II helixtrans-52.2122.1175.3-23.531.8000108.6C478 Y503P476-C478 PolarHBondContact O-N 3.02Å; P476-Y503 HydrophobicContact CB-CE1 4.16Å
477P81.1Confident62.1Low30 Ų3089.5 Ų89.520%0.19553%0.531CS..PPolyproline II helixtrans-59.5143.5-17423.2-32.7000109.2T486 Y503 F515 Q517P477-T486 WeakPolarHBondContact O-CB 3.44Å; P477-T486 WeakPolarHBondContact O-CG2 3.45Å; P477-T486 PolarHBondContact O-N 3.25Å; P477-T486 VanDerWaalsContact O-N 3.15Å; P477-T486 PolarHBondContact O-OG1 2.92Å; P477-Y503 HydrophobicContact CG-CD1 4.21Å; P477-Y503 HydrophobicContact CG-CD2 3.6Å; P477-Y503 HydrophobicContact CG-CE2 4.12Å; P477-Y503 HydrophobicContact CG-CG 3.65Å; P477-F515 HydrophobicContact CB-CZ 4.04Å; P477-F515 HydrophobicContact CG-CE1 4.33Å; P477-F515 HydrophobicContact CG-CZ 4.08Å; P477-Q517 VanDerWaalsContact CG-OE1 3.25Å
478C86.9Confident64.8Low68 Ų6883.5 Ų83.546%0.45950%0.499SS..BIsolated β-bridgetrans-81.4140.2172.9-75.20000109.8P476 R484P476-C478 PolarHBondContact O-N 3.02Å; C478-R484 VanDerWaalsContact CA-O 3.3Å; C478-R484 WeakPolarHBondContact CA-O 3.45Å
479C84.6Confident67.5Low0 Ų083.2 Ų83.20%048%0.484CS..PPolyproline II helixtrans-67.7138.417360.20000110.8S481 H482 R483 R484 T486 C505 F515C479-S481 VanDerWaalsContact C-N 3.29Å; C479-S481 PolarHBondContact O-N 2.86Å; C479-H482 PolarHBondContact O-N 3.21Å; C479-R483 VanDerWaalsContact O-CA 3.28Å; C479-R483 WeakPolarHBondContact O-CA 3.43Å; C479-R483 PolarHBondContact O-N 3.46Å; C479-R484 PolarHBondContact N-O 2.9Å; C479-R484 VanDerWaalsContact N-O 3.11Å; C479-T486 HydrophobicContact CB-CG2 4.1Å; C479-C505 HydrophobicContact CB-CB 4.49Å; C479-F515 HydrophobicContact CB-CB 3.56Å; C479-F515 HydrophobicContact CB-CD1 4.18Å; C479-F515 HydrophobicContact CB-CD2 3.99Å; C479-F515 HydrophobicContact CB-CG 3.62Å
480S82.8Confident69.9Low100 Ų10080.5 Ų80.570%0.69946%0.457SS*.THydrogen-bonded Turntrans-60.2-36.3-176.1490000113.4
481S81.5Confident72.3Confident80 Ų8078 Ų7856%0.55943%0.434SS*.THydrogen-bonded Turntrans-76.3-30.6-176.5-48.90000114.6C479 C513C479-S481 VanDerWaalsContact C-N 3.29Å; C479-S481 PolarHBondContact O-N 2.86Å; S481-C513 WeakPolarHBondContact OG-CB 3.48Å
482H84.1Confident74.3Confident70 Ų7078.2 Ų78.232%0.32442%0.423SS..THydrogen-bonded Turntrans-123.3-7.2-173.4-49.4112.1000113.9C479 R484 L507 N511C479-H482 PolarHBondContact O-N 3.21Å; H482-R484 HydrophobicContact CB-CG 4.2Å; H482-R484 WeakPolarHBondContact O-CG 3.46Å; H482-R484 PolarHBondContact O-N 3.39Å; H482-L507 HydrophobicContact CB-CD1 4.32Å; H482-N511 PolarHBondContact CE1-O 3.33Å
483R83.6Confident76.4Confident218 Ų21879.2 Ų79.282%0.82342%0.422SS*.  trans50.729.1-175.6-57.6-173.2-178.3-1671.2113.8C479C479-R483 VanDerWaalsContact O-CA 3.28Å; C479-R483 WeakPolarHBondContact O-CA 3.43Å; C479-R483 PolarHBondContact O-N 3.46Å
484R79Confident77.8Confident138 Ų13883.1 Ų83.152%0.52143%0.43SS..PPolyproline II helixtrans-98.8146.8177.7-67.6-173.7-176.2-159.60.1111C478 C479 H482 T486C478-R484 VanDerWaalsContact CA-O 3.3Å; C478-R484 WeakPolarHBondContact CA-O 3.45Å; C479-R484 PolarHBondContact N-O 2.9Å; C479-R484 VanDerWaalsContact N-O 3.11Å; H482-R484 HydrophobicContact CB-CG 4.2Å; H482-R484 WeakPolarHBondContact O-CG 3.46Å; H482-R484 PolarHBondContact O-N 3.39Å; R484-T486 PolarHBondContact O-N 2.9Å
485P82.3Confident78.9Confident86 Ų8682.3 Ų82.356%0.55844%0.435SS*.BIsolated β-bridgetrans-51.8131.9171.4-25.233.5000110.8S506P485-S506 WeakPolarHBondContact O-CB 3.46Å; P485-S506 PolarHBondContact O-OG 3.43Å
486T84.4Confident79.5Confident12 Ų1286.1 Ų86.17%0.07444%0.444CS..PPolyproline II helixtrans-79.9158.6178.253.40000111.3P477 C479 R484 Y503 S504 F515P477-T486 WeakPolarHBondContact O-CB 3.44Å; P477-T486 WeakPolarHBondContact O-CG2 3.45Å; P477-T486 PolarHBondContact O-N 3.25Å; P477-T486 VanDerWaalsContact O-N 3.15Å; P477-T486 PolarHBondContact O-OG1 2.92Å; C479-T486 HydrophobicContact CB-CG2 4.1Å; R484-T486 PolarHBondContact O-N 2.9Å; T486-Y503 WeakPolarHBondContact OG1-CB 3.4Å; T486-Y503 VanDerWaalsContact OG1-CD1 3.31Å; T486-Y503 WeakPolarHBondContact OG1-CD1 3.49Å; T486-S504 CarbonylContact C-O 3.52Å; T486-S504 WeakPolarHBondContact CA-O 3.48Å; T486-S504 VanDerWaalsContact CB-O 3.24Å; T486-S504 WeakPolarHBondContact CB-O 3.34Å; T486-F515 HydrophobicContact CG2-CD1 3.43Å; T486-F515 VanDerWaalsContact CG2-CD1 3.43Å; T486-F515 HydrophobicContact CG2-CE1 3.35Å; T486-F515 HydrophobicContact CG2-CG 4.32Å; T486-F515 HydrophobicContact CG2-CZ 4.15Å
487V82.1Confident79.8Confident52 Ų5286.1 Ų86.132%0.31544%0.441SS..EExtended strand (participates in β ladder)trans-100.6129.7174.158.20000109.6R489 S504V487-R489 HydrophobicContact CG1-CG 4.49Å; V487-S504 WeakPolarHBondContact CG1-O 3.46Å; V487-S504 PolarHBondContact N-O 2.95Å; V487-S504 PolarHBondContact O-N 3.18Å; V487-S504 PolarHBondContact O-OG 3.46Å
488L81.7Confident79.6Confident42 Ų4289.4 Ų89.422%0.2245%0.452CS..EExtended strand (participates in β ladder)trans-72131.3172.3-17266.2000109.8Q501 F502 Y503 A519 L571 I573L488-Q501 HydrophobicContact CD1-CB 3.91Å; L488-Q501 HydrophobicContact CG-CB 4.46Å; L488-F502 CarbonylContact C-O 3.52Å; L488-Y503 HydrophobicContact CB-CD1 4.36Å; L488-Y503 HydrophobicContact CB-CE1 4.21Å; L488-Y503 HydrophobicContact CD1-CD1 4.14Å; L488-Y503 HydrophobicContact CD1-CE1 3.9Å; L488-A519 HydrophobicContact CD1-CB 3.25Å; L488-L571 HydrophobicContact CD2-CD2 4.49Å; L488-I573 HydrophobicContact CD2-CD1 3.84Å; L488-I573 HydrophobicContact CD2-CG1 4.02Å
489R81.8Confident78.9Confident120 Ų12087.4 Ų87.445%0.45344%0.443SS..EExtended strand (participates in β ladder)trans-132161.8178.6-65.5-167.8-175.5-108.4-1.7110.3V487 Q501 F502 S504V487-R489 HydrophobicContact CG1-CG 4.49Å; R489-Q501 CarbonylContact O-C 3.55Å; R489-Q501 WeakPolarHBondContact O-CA 3.34Å; R489-F502 HydrophobicContact CB-CD1 4.2Å; R489-F502 HydrophobicContact CB-CD2 4.38Å; R489-F502 HydrophobicContact CB-CE1 3.7Å; R489-F502 HydrophobicContact CB-CE2 3.91Å; R489-F502 HydrophobicContact CB-CZ 3.55Å; R489-F502 HydrophobicContact CG-CE2 4.48Å; R489-F502 HydrophobicContact CG-CZ 4.39Å; R489-F502 PolarHBondContact N-O 3.47Å; R489-F502 PolarHBondContact O-N 3.01Å; R489-S504 VanDerWaalsContact CD-OG 3.24Å; R489-S504 WeakPolarHBondContact CD-OG 3.31Å; R489-S504 PolarHBondContact NE-OG 3.26Å
490V80.3Confident78.6Confident39 Ų3989.7 Ų89.724%0.23645%0.452CS..EExtended strand (participates in β ladder)trans-114.9139.9176.4-168.70000109.8H492 R500 Q501V490-H492 PolarHBondContact O-CE1 3.17Å; V490-H492 PolarHBondContact O-N 2.98Å; V490-H492 PolarHBondContact O-ND1 3.21Å; V490-R500 WeakPolarHBondContact CA-O 3.33Å; V490-Q501 HydrophobicContact CG2-CG 4.17Å
491V77Confident78.6Confident26 Ų2685.6 Ų85.616%0.15842%0.422CS..  trans-74.2116.8173178.80000109.4K493 N497 G499 R500 F502 W518V491-K493 HydrophobicContact CG1-CB 4.36Å; V491-N497 VanDerWaalsContact CB-O 3.24Å; V491-N497 WeakPolarHBondContact CB-O 3.47Å; V491-N497 HydrophobicContact CG1-CB 4.29Å; V491-N497 WeakPolarHBondContact CG1-O 3.29Å; V491-G499 PolarHBondContact O-N 3.33Å; V491-R500 PolarHBondContact N-O 3.22Å; V491-F502 HydrophobicContact CG2-CD1 3.77Å; V491-F502 HydrophobicContact CG2-CE1 3.82Å; V491-W518 HydrophobicContact CG2-CH2 3.72Å; V491-W518 HydrophobicContact CG2-CZ3 3.67Å
492H73.5Confident78.8Confident110 Ų11083.3 Ų83.351%0.50940%0.402SS..  trans-98.5-16.8176.9-70.380.4000113.6V490 E494 C577V490-H492 PolarHBondContact O-CE1 3.17Å; V490-H492 PolarHBondContact O-N 2.98Å; V490-H492 PolarHBondContact O-ND1 3.21Å; H492-E494 PolarHBondContact O-N 3.3Å; H492-C577 PolarHBondContact CE1-O 2.86Å; H492-C577 PolarHBondContact CE1-OXT 3.38Å; H492-C577 PolarHBondContact NE2-O 2.95Å; H492-C577 PolarHBondContact NE2-OXT 3.18Å
493K76.2Confident79Confident176 Ų17680.9 Ų80.977%0.76539%0.39SS*.SBendtrans-63.1134.4179.8-170.4-179.4177.6-176.50109.4V491 K498V491-K493 HydrophobicContact CG1-CB 4.36Å; K493-K498 WeakPolarHBondContact O-CB 3.38Å
494E70.7Confident79.2Confident135 Ų13570.6 Ų70.663%0.63135%0.351SS*.SBendtrans-57140.8172.5-60.4-58.115000110.9H492 K498H492-E494 PolarHBondContact O-N 3.3Å; E494-K498 VanDerWaalsContact OE1-CE 3.22Å; E494-K498 WeakPolarHBondContact OE1-CE 3.42Å; E494-K498 IonicContact OE1-NZ 3.18Å; E494-K498 PolarHBondContact OE1-NZ 3.34Å; E494-K498 VanDerWaalsContact OE2-CD 3.27Å; E494-K498 WeakPolarHBondContact OE2-CD 3.46Å; E494-K498 WeakPolarHBondContact OE2-CE 3.49Å; E494-K498 IonicContact OE2-NZ 3.27Å; E494-K498 PolarHBondContact OE2-NZ 2.81Å
495G75.1Confident79.6Confident51 Ų5164 Ų6453%0.52633%0.327SS..SBendtrans138.9-177.8-177.300000112N497 K498G495-N497 PolarHBondContact O-N 3.4Å; G495-N497 VanDerWaalsContact O-N 3.14Å; G495-K498 WeakPolarHBondContact O-CB 3.39Å; G495-K498 PolarHBondContact O-N 3.49Å; G495-K498 VanDerWaalsContact O-N 3.09Å
496E71.6Confident79.7Confident191 Ų19162.7 Ų62.789%0.89332%0.319SS*.THydrogen-bonded Turntrans-60.1-27-176.4-60.9-176.7158.300113.6
497N76.6Confident79.7Confident65 Ų6563.5 Ų63.535%0.34832%0.323SS..THydrogen-bonded Turntrans-91.5-0.5-178-64.3-46.7000113.7V491 G495 G499 R500 W518V491-N497 VanDerWaalsContact CB-O 3.24Å; V491-N497 WeakPolarHBondContact CB-O 3.47Å; V491-N497 HydrophobicContact CG1-CB 4.29Å; V491-N497 WeakPolarHBondContact CG1-O 3.29Å; G495-N497 PolarHBondContact O-N 3.4Å; G495-N497 VanDerWaalsContact O-N 3.14Å; N497-G499 PolarHBondContact O-N 3Å; N497-R500 VanDerWaalsContact O-CB 3.27Å; N497-R500 WeakPolarHBondContact O-CB 3.46Å; N497-R500 WeakPolarHBondContact O-CG 3.17Å; N497-R500 PolarHBondContact O-N 3.23Å; N497-R500 WeakPolarHBondContact OD1-CD 3.32Å; N497-R500 PolarHBondContact OD1-NH1 3.18Å; N497-W518 HydrophobicContact CB-CH2 4Å
498K75.7Confident79.5Confident99 Ų9965.1 Ų65.143%0.4334%0.335SS..THydrogen-bonded Turntrans-58.2126.8-179.4-170-171.2-172.41790110.5K493 E494 G495 R500K493-K498 WeakPolarHBondContact O-CB 3.38Å; E494-K498 VanDerWaalsContact OE1-CE 3.22Å; E494-K498 WeakPolarHBondContact OE1-CE 3.42Å; E494-K498 IonicContact OE1-NZ 3.18Å; E494-K498 PolarHBondContact OE1-NZ 3.34Å; E494-K498 VanDerWaalsContact OE2-CD 3.27Å; E494-K498 WeakPolarHBondContact OE2-CD 3.46Å; E494-K498 WeakPolarHBondContact OE2-CE 3.49Å; E494-K498 IonicContact OE2-NZ 3.27Å; E494-K498 PolarHBondContact OE2-NZ 2.81Å; G495-K498 WeakPolarHBondContact O-CB 3.39Å; G495-K498 PolarHBondContact O-N 3.49Å; G495-K498 VanDerWaalsContact O-N 3.09Å; K498-R500 VanDerWaalsContact C-N 3.33Å
499G71.5Confident79.3Confident26 Ų2674.3 Ų74.327%0.26837%0.366SS..THydrogen-bonded Turntrans87.2-8-177.200000114.8V491 N497V491-G499 PolarHBondContact O-N 3.33Å; N497-G499 PolarHBondContact O-N 3Å
500R80Confident79.1Confident48 Ų4877.4 Ų77.418%0.18139%0.386CS..  trans-70.5144.8173.7-65.3-179.469-161.4-5.2110.7V490 V491 N497 K498 W518 D520 L533V490-R500 WeakPolarHBondContact CA-O 3.33Å; V491-R500 PolarHBondContact N-O 3.22Å; N497-R500 VanDerWaalsContact O-CB 3.27Å; N497-R500 WeakPolarHBondContact O-CB 3.46Å; N497-R500 WeakPolarHBondContact O-CG 3.17Å; N497-R500 PolarHBondContact O-N 3.23Å; N497-R500 WeakPolarHBondContact OD1-CD 3.32Å; N497-R500 PolarHBondContact OD1-NH1 3.18Å; K498-R500 VanDerWaalsContact C-N 3.33Å; R500-W518 HydrophobicContact CB-CE3 4Å; R500-W518 HydrophobicContact CB-CH2 4.23Å; R500-W518 HydrophobicContact CB-CZ3 3.5Å; R500-D520 IonicContact CZ-OD2 3.5Å; R500-D520 IonicContact NE-OD2 2.78Å; R500-D520 PolarHBondContact NE-OD2 3.43Å; R500-D520 VanDerWaalsContact NH2-CG 3.33Å; R500-D520 IonicContact NH2-OD1 3.11Å; R500-D520 PolarHBondContact NH2-OD1 2.91Å; R500-D520 IonicContact NH2-OD2 3.46Å; R500-D520 PolarHBondContact NH2-OD2 3.18Å; R500-L533 HydrophobicContact CB-CD2 4.46Å; R500-L533 HydrophobicContact CG-CD2 3.78Å
501Q81.8Confident79.2Confident13 Ų1380.7 Ų80.76%0.06140%0.402CS..EExtended strand (participates in β ladder)trans-100.3141.4-178.5-57.6-171-2800111.6L488 R489 V490 A519L488-Q501 HydrophobicContact CD1-CB 3.91Å; L488-Q501 HydrophobicContact CG-CB 4.46Å; R489-Q501 CarbonylContact O-C 3.55Å; R489-Q501 WeakPolarHBondContact O-CA 3.34Å; V490-Q501 HydrophobicContact CG2-CG 4.17Å; Q501-A519 HydrophobicContact CB-CB 3.99Å; Q501-A519 WeakPolarHBondContact O-CB 3.22Å; Q501-A519 PolarHBondContact O-N 2.95Å
502F86.3Confident79.6Confident33 Ų3384 Ų8415%0.14541%0.414CS..EExtended strand (participates in β ladder)trans-142.6146.817967.7-83.5000112L488 R489 V491 F516 Q517 W518L488-F502 CarbonylContact C-O 3.52Å; R489-F502 HydrophobicContact CB-CD1 4.2Å; R489-F502 HydrophobicContact CB-CD2 4.38Å; R489-F502 HydrophobicContact CB-CE1 3.7Å; R489-F502 HydrophobicContact CB-CE2 3.91Å; R489-F502 HydrophobicContact CB-CZ 3.55Å; R489-F502 HydrophobicContact CG-CE2 4.48Å; R489-F502 HydrophobicContact CG-CZ 4.39Å; R489-F502 PolarHBondContact N-O 3.47Å; R489-F502 PolarHBondContact O-N 3.01Å; V491-F502 HydrophobicContact CG2-CD1 3.77Å; V491-F502 HydrophobicContact CG2-CE1 3.82Å; F502-F516 HydrophobicContact CB-CD2 4.27Å; F502-F516 HydrophobicContact CB-CE2 3.62Å; F502-F516 HydrophobicContact CB-CZ 3.96Å; F502-F516 HydrophobicContact CD1-CE2 4.23Å; F502-F516 AromaticContact CD2-CD2 3.53Å; F502-F516 HydrophobicContact CD2-CD2 3.53Å; F502-F516 AromaticContact CD2-CE2 3.4Å; F502-F516 HydrophobicContact CD2-CE2 3.4Å; F502-F516 VanDerWaalsContact CD2-CE2 3.4Å; F502-F516 HydrophobicContact CE2-CD2 4.11Å; F502-F516 HydrophobicContact CE2-CE2 4.07Å; F502-F516 HydrophobicContact CG-CD2 4.08Å; F502-F516 AromaticContact CG-CE2 3.49Å; F502-F516 HydrophobicContact CG-CE2 3.49Å; F502-F516 VanDerWaalsContact CG-CE2 3.49Å; F502-F516 HydrophobicContact CG-CZ 4.26Å; F502-Q517 CarbonylContact C-O 3.59Å; F502-Q517 VanDerWaalsContact CA-O 3.23Å; F502-Q517 WeakPolarHBondContact CA-O 3.22Å; F502-Q517 WeakPolarHBondContact CB-O 3.45Å; F502-W518 HydrophobicContact CB-CE3 3.84Å; F502-W518 HydrophobicContact CB-CZ3 4.1Å; F502-W518 HydrophobicContact CD1-CZ3 4.35Å
503Y87.8Confident80.3Confident19 Ų1979.4 Ų79.48%0.07540%0.395CS..EExtended strand (participates in β ladder)trans-81.6137.3169.3-65.7-71.5000110.7P476 P477 T486 L488 F516 Q517 A519P476-Y503 HydrophobicContact CB-CE1 4.16Å; P477-Y503 HydrophobicContact CG-CD1 4.21Å; P477-Y503 HydrophobicContact CG-CD2 3.6Å; P477-Y503 HydrophobicContact CG-CE2 4.12Å; P477-Y503 HydrophobicContact CG-CG 3.65Å; T486-Y503 WeakPolarHBondContact OG1-CB 3.4Å; T486-Y503 VanDerWaalsContact OG1-CD1 3.31Å; T486-Y503 WeakPolarHBondContact OG1-CD1 3.49Å; L488-Y503 HydrophobicContact CB-CD1 4.36Å; L488-Y503 HydrophobicContact CB-CE1 4.21Å; L488-Y503 HydrophobicContact CD1-CD1 4.14Å; L488-Y503 HydrophobicContact CD1-CE1 3.9Å; Y503-F516 WeakPolarHBondContact O-CA 3.36Å; Y503-Q517 PolarHBondContact N-O 3.35Å; Y503-Q517 PolarHBondContact O-N 2.69Å; Y503-Q517 VanDerWaalsContact O-N 3.14Å; Y503-A519 HydrophobicContact CD2-CB 3.84Å; Y503-A519 HydrophobicContact CE2-CB 3.47Å; Y503-A519 VanDerWaalsContact CE2-CB 3.47Å
504S87.9Confident80.8Confident2 Ų278.6 Ų78.61%0.01440%0.398CS..EExtended strand (participates in β ladder)trans-140160.7175.2620000111.1T486 V487 R489 S506T486-S504 CarbonylContact C-O 3.52Å; T486-S504 WeakPolarHBondContact CA-O 3.48Å; T486-S504 VanDerWaalsContact CB-O 3.24Å; T486-S504 WeakPolarHBondContact CB-O 3.34Å; V487-S504 WeakPolarHBondContact CG1-O 3.46Å; V487-S504 PolarHBondContact N-O 2.95Å; V487-S504 PolarHBondContact O-N 3.18Å; V487-S504 PolarHBondContact O-OG 3.46Å; R489-S504 VanDerWaalsContact CD-OG 3.24Å; R489-S504 WeakPolarHBondContact CD-OG 3.31Å; R489-S504 PolarHBondContact NE-OG 3.26Å; S504-S506 PolarHBondContact O-N 3.41Å
505C87.4Confident81.6Confident0 Ų073.9 Ų73.90%038%0.376CS..  trans-57.1135.6177.1-1710000111.6C479 L507 K512 C513C479-C505 HydrophobicContact CB-CB 4.49Å; C505-L507 VanDerWaalsContact C-N 3.32Å; C505-K512 HydrophobicContact CB-CG 4.19Å; C505-C513 VanDerWaalsContact CB-SG 3.57Å; C505-C513 VanDerWaalsContact SG-SG 3.62Å
506S85.5Confident82.2Confident57 Ų5776.3 Ų76.340%0.39937%0.372SS..  trans-78.6-10.3-17844.60000114.1P485 S504P485-S506 WeakPolarHBondContact O-CB 3.46Å; P485-S506 PolarHBondContact O-OG 3.43Å; S504-S506 PolarHBondContact O-N 3.41Å
507L83.4Confident82.9Confident30 Ų3070.8 Ų70.816%0.15735%0.346CS..SBendtrans-72.5153.6-179.1-71.7176.5000113.3H482 C505 N511H482-L507 HydrophobicContact CB-CD1 4.32Å; C505-L507 VanDerWaalsContact C-N 3.32Å; L507-N511 HydrophobicContact CB-CB 4.45Å; L507-N511 HydrophobicContact CD1-CB 4.35Å; L507-N511 WeakPolarHBondContact CD1-O 3.39Å
508P78Confident83.2Confident86 Ų8670.5 Ų70.556%0.55834%0.34SS*.  trans-57157.6172.4-20.832000112E510 N511 K512P508-E510 PolarHBondContact O-N 3.5Å; P508-N511 CarbonylContact O-C 3.58Å; P508-N511 PolarHBondContact O-N 2.87Å; P508-K512 WeakPolarHBondContact O-CB 3.39Å; P508-K512 PolarHBondContact O-N 2.96Å
509R76.6Confident83.5Confident235 Ų23565.9 Ų65.989%0.88732%0.321SS*.THydrogen-bonded Turntrans-52.5-33.2-171.6-169.3177.1-179.2179.3-0.2114
510E77.9Confident83.9Confident185 Ų18564.7 Ų64.786%0.86431%0.308SS*.THydrogen-bonded Turntrans-71.1-30.4-179.1-67168.2-16900113.1P508P508-E510 PolarHBondContact O-N 3.5Å
511N83Confident83.8Confident107 Ų10766.3 Ų66.357%0.57232%0.32SS*.SBendtrans-116.914.4-176.9-63.3-32.4000112.5H482 L507 P508H482-N511 PolarHBondContact CE1-O 3.33Å; L507-N511 HydrophobicContact CB-CB 4.45Å; L507-N511 HydrophobicContact CD1-CB 4.35Å; L507-N511 WeakPolarHBondContact CD1-O 3.39Å; P508-N511 CarbonylContact O-C 3.58Å; P508-N511 PolarHBondContact O-N 2.87Å
512K85.1Confident83.7Confident96 Ų9670.4 Ų70.442%0.41734%0.339SS..  trans-81.4128.1-176.3160.7175.4172.6-1730110.3C505 P508C505-K512 HydrophobicContact CB-CG 4.19Å; P508-K512 WeakPolarHBondContact O-CB 3.39Å; P508-K512 PolarHBondContact O-N 2.96Å
513C87.8Confident83.7Confident14 Ų1469.3 Ų69.310%0.09533%0.334CS..  trans-79.5167.5166.370.40000111.8S481 C505 F515S481-C513 WeakPolarHBondContact OG-CB 3.48Å; C505-C513 VanDerWaalsContact CB-SG 3.57Å; C505-C513 VanDerWaalsContact SG-SG 3.62Å; C513-F515 PolarHBondContact O-N 3.45Å
514N86.4Confident83.7Confident158 Ų15869.8 Ų69.885%0.84534%0.34SS*.  trans-82.518.5-179.8-66.7-28.7000114.3F516N514-F516 PolarHBondContact O-N 3.42Å
515F87.8Confident83.8Confident36 Ų3675.4 Ų75.416%0.15836%0.364CS..  trans-58.1129.6177.2-179.5-87000111.6P477 C479 T486 C513 Q517P477-F515 HydrophobicContact CB-CZ 4.04Å; P477-F515 HydrophobicContact CG-CE1 4.33Å; P477-F515 HydrophobicContact CG-CZ 4.08Å; C479-F515 HydrophobicContact CB-CB 3.56Å; C479-F515 HydrophobicContact CB-CD1 4.18Å; C479-F515 HydrophobicContact CB-CD2 3.99Å; C479-F515 HydrophobicContact CB-CG 3.62Å; T486-F515 HydrophobicContact CG2-CD1 3.43Å; T486-F515 VanDerWaalsContact CG2-CD1 3.43Å; T486-F515 HydrophobicContact CG2-CE1 3.35Å; T486-F515 HydrophobicContact CG2-CG 4.32Å; T486-F515 HydrophobicContact CG2-CZ 4.15Å; C513-F515 PolarHBondContact O-N 3.45Å; F515-Q517 HydrophobicContact CE1-CB 4.07Å; F515-Q517 HydrophobicContact CZ-CB 3.95Å
516F88.3Confident84Confident103 Ų10375.8 Ų75.845%0.45237%0.367SS..EExtended strand (participates in β ladder)trans-147.3130179.2176.5-89.5000109.7F502 Y503 N514 W518F502-F516 HydrophobicContact CB-CD2 4.27Å; F502-F516 HydrophobicContact CB-CE2 3.62Å; F502-F516 HydrophobicContact CB-CZ 3.96Å; F502-F516 HydrophobicContact CD1-CE2 4.23Å; F502-F516 AromaticContact CD2-CD2 3.53Å; F502-F516 HydrophobicContact CD2-CD2 3.53Å; F502-F516 AromaticContact CD2-CE2 3.4Å; F502-F516 HydrophobicContact CD2-CE2 3.4Å; F502-F516 VanDerWaalsContact CD2-CE2 3.4Å; F502-F516 HydrophobicContact CE2-CD2 4.11Å; F502-F516 HydrophobicContact CE2-CE2 4.07Å; F502-F516 HydrophobicContact CG-CD2 4.08Å; F502-F516 AromaticContact CG-CE2 3.49Å; F502-F516 HydrophobicContact CG-CE2 3.49Å; F502-F516 VanDerWaalsContact CG-CE2 3.49Å; F502-F516 HydrophobicContact CG-CZ 4.26Å; Y503-F516 WeakPolarHBondContact O-CA 3.36Å; N514-F516 PolarHBondContact O-N 3.42Å; F516-W518 HydrophobicContact CE1-CD2 4.12Å; F516-W518 AromaticContact CE1-CE2 3.77Å; F516-W518 HydrophobicContact CE1-CG 4.27Å; F516-W518 HydrophobicContact CE1-CZ2 4.22Å; F516-W518 AromaticContact CE1-NE1 3.7Å; F516-W518 AromaticContact CZ-CD2 3.8Å; F516-W518 HydrophobicContact CZ-CD2 3.8Å; F516-W518 AromaticContact CZ-CE2 3.51Å; F516-W518 HydrophobicContact CZ-CE3 4.12Å; F516-W518 HydrophobicContact CZ-CG 4.4Å; F516-W518 AromaticContact CZ-CH2 3.92Å; F516-W518 HydrophobicContact CZ-CH2 3.92Å; F516-W518 AromaticContact CZ-CZ2 3.6Å; F516-W518 HydrophobicContact CZ-CZ2 3.6Å; F516-W518 HydrophobicContact CZ-CZ3 4.17Å; F516-W518 AromaticContact CZ-NE1 3.95Å
517Q85.6Confident84.2Confident75 Ų7579.1 Ų79.135%0.3538%0.376SS..EExtended strand (participates in β ladder)trans-147.5132.8172.3-176176.65.500109.8P477 F502 Y503 F515 A519 L521P477-Q517 VanDerWaalsContact CG-OE1 3.25Å; F502-Q517 CarbonylContact C-O 3.59Å; F502-Q517 VanDerWaalsContact CA-O 3.23Å; F502-Q517 WeakPolarHBondContact CA-O 3.22Å; F502-Q517 WeakPolarHBondContact CB-O 3.45Å; Y503-Q517 PolarHBondContact N-O 3.35Å; Y503-Q517 PolarHBondContact O-N 2.69Å; Y503-Q517 VanDerWaalsContact O-N 3.14Å; F515-Q517 HydrophobicContact CE1-CB 4.07Å; F515-Q517 HydrophobicContact CZ-CB 3.95Å; Q517-A519 PolarHBondContact O-N 2.94Å; Q517-L521 HydrophobicContact CG-CD1 4.14Å
518W84.5Confident84.5Confident58 Ų5882.2 Ų82.222%0.2239%0.389CS..EExtended strand (participates in β ladder)trans-64.8131.2173.4-69.4114.3000110.4V491 N497 R500 F502 F516 D520 L521V491-W518 HydrophobicContact CG2-CH2 3.72Å; V491-W518 HydrophobicContact CG2-CZ3 3.67Å; N497-W518 HydrophobicContact CB-CH2 4Å; R500-W518 HydrophobicContact CB-CE3 4Å; R500-W518 HydrophobicContact CB-CH2 4.23Å; R500-W518 HydrophobicContact CB-CZ3 3.5Å; F502-W518 HydrophobicContact CB-CE3 3.84Å; F502-W518 HydrophobicContact CB-CZ3 4.1Å; F502-W518 HydrophobicContact CD1-CZ3 4.35Å; F516-W518 HydrophobicContact CE1-CD2 4.12Å; F516-W518 AromaticContact CE1-CE2 3.77Å; F516-W518 HydrophobicContact CE1-CG 4.27Å; F516-W518 HydrophobicContact CE1-CZ2 4.22Å; F516-W518 AromaticContact CE1-NE1 3.7Å; F516-W518 AromaticContact CZ-CD2 3.8Å; F516-W518 HydrophobicContact CZ-CD2 3.8Å; F516-W518 AromaticContact CZ-CE2 3.51Å; F516-W518 HydrophobicContact CZ-CE3 4.12Å; F516-W518 HydrophobicContact CZ-CG 4.4Å; F516-W518 AromaticContact CZ-CH2 3.92Å; F516-W518 HydrophobicContact CZ-CH2 3.92Å; F516-W518 AromaticContact CZ-CZ2 3.6Å; F516-W518 HydrophobicContact CZ-CZ2 3.6Å; F516-W518 HydrophobicContact CZ-CZ3 4.17Å; F516-W518 AromaticContact CZ-NE1 3.95Å; W518-D520 VanDerWaalsContact C-N 3.25Å; W518-D520 WeakPolarHBondContact CB-OD1 3.43Å; W518-L521 HydrophobicContact CB-CD2 4.48Å; W518-L521 HydrophobicContact CB-CG 4.26Å; W518-L521 WeakPolarHBondContact O-CG 3.35Å
519A80.9Confident84.9Confident2 Ų280.6 Ų80.62%0.01739%0.388CS..G310 helixtrans-81.7-11176.100000112.1L488 Q501 Y503 Q517 L521 H522 F523L488-A519 HydrophobicContact CD1-CB 3.25Å; Q501-A519 HydrophobicContact CB-CB 3.99Å; Q501-A519 WeakPolarHBondContact O-CB 3.22Å; Q501-A519 PolarHBondContact O-N 2.95Å; Y503-A519 HydrophobicContact CD2-CB 3.84Å; Y503-A519 HydrophobicContact CE2-CB 3.47Å; Y503-A519 VanDerWaalsContact CE2-CB 3.47Å; Q517-A519 PolarHBondContact O-N 2.94Å; A519-L521 VanDerWaalsContact C-N 3.31Å; A519-L521 PolarHBondContact O-N 2.95Å; A519-H522 PolarHBondContact O-CD2 2.91Å; A519-H522 PolarHBondContact O-NE2 2.91Å; A519-F523 WeakPolarHBondContact O-CE1 3.43Å
520D79.3Confident85.4Confident2 Ų275 Ų751%0.01137%0.37CS..G310 helixtrans-84.60.7179.46518.1000114.2R500 W518 H522 F523 R531R500-D520 IonicContact CZ-OD2 3.5Å; R500-D520 IonicContact NE-OD2 2.78Å; R500-D520 PolarHBondContact NE-OD2 3.43Å; R500-D520 VanDerWaalsContact NH2-CG 3.33Å; R500-D520 IonicContact NH2-OD1 3.11Å; R500-D520 PolarHBondContact NH2-OD1 2.91Å; R500-D520 IonicContact NH2-OD2 3.46Å; R500-D520 PolarHBondContact NH2-OD2 3.18Å; W518-D520 VanDerWaalsContact C-N 3.25Å; W518-D520 WeakPolarHBondContact CB-OD1 3.43Å; D520-H522 PolarHBondContact O-N 3.12Å; D520-F523 HydrophobicContact CB-CB 4.22Å; D520-F523 HydrophobicContact CB-CD1 4.48Å; D520-F523 HydrophobicContact CB-CD2 3.36Å; D520-F523 HydrophobicContact CB-CE2 3.69Å; D520-F523 HydrophobicContact CB-CG 3.8Å; D520-F523 HydrophobicContact CB-CZ 4.37Å; D520-F523 WeakPolarHBondContact O-CB 3.12Å; D520-F523 PolarHBondContact O-N 2.93Å; D520-R531 WeakPolarHBondContact O-CD 3.4Å
521L79.4Confident85.8Confident82 Ų8270.3 Ų70.343%0.42934%0.344SS..G310 helixtrans-55.6-31.8-177-69176.5000113Q517 W518 A519 R531Q517-L521 HydrophobicContact CG-CD1 4.14Å; W518-L521 HydrophobicContact CB-CD2 4.48Å; W518-L521 HydrophobicContact CB-CG 4.26Å; W518-L521 WeakPolarHBondContact O-CG 3.35Å; A519-L521 VanDerWaalsContact C-N 3.31Å; A519-L521 PolarHBondContact O-N 2.95Å; L521-R531 PolarHBondContact O-NE 3.4Å; L521-R531 PolarHBondContact O-NH2 3.37Å
522H78.9Confident86Confident99 Ų9965.2 Ų65.246%0.45832%0.317SS..G310 helixtrans-98.64.5178.57174.8000113.7A519 D520A519-H522 PolarHBondContact O-CD2 2.91Å; A519-H522 PolarHBondContact O-NE2 2.91Å; D520-H522 PolarHBondContact O-N 3.12Å
523F86.5Confident86Confident9 Ų961.5 Ų61.54%0.03930%0.301CS..SBendtrans-76.2147.2178.3-67.74.6000109.6A519 D520 C532 M534 Y549A519-F523 WeakPolarHBondContact O-CE1 3.43Å; D520-F523 HydrophobicContact CB-CB 4.22Å; D520-F523 HydrophobicContact CB-CD1 4.48Å; D520-F523 HydrophobicContact CB-CD2 3.36Å; D520-F523 HydrophobicContact CB-CE2 3.69Å; D520-F523 HydrophobicContact CB-CG 3.8Å; D520-F523 HydrophobicContact CB-CZ 4.37Å; D520-F523 WeakPolarHBondContact O-CB 3.12Å; D520-F523 PolarHBondContact O-N 2.93Å; F523-C532 WeakPolarHBondContact CD2-O 3.46Å; F523-M534 HydrophobicContact CD2-CB 4.29Å; F523-M534 HydrophobicContact CE2-CB 3.58Å; F523-M534 HydrophobicContact CZ-CB 3.8Å; F523-M534 HydrophobicContact CZ-CE 3.91Å; F523-M534 HydrophobicContact CZ-SD 4.42Å; F523-Y549 HydrophobicContact CB-CD1 4.28Å; F523-Y549 HydrophobicContact CB-CE1 4.08Å; F523-Y549 HydrophobicContact CD1-CD1 4.48Å; F523-Y549 AromaticContact CD1-CE1 3.55Å; F523-Y549 HydrophobicContact CD1-CE1 3.55Å; F523-Y549 HydrophobicContact CD2-CD1 4.18Å; F523-Y549 AromaticContact CD2-CE1 3.93Å; F523-Y549 HydrophobicContact CD2-CE1 3.93Å; F523-Y549 AromaticContact CE1-CE1 3.95Å; F523-Y549 HydrophobicContact CE1-CE1 3.95Å; F523-Y549 HydrophobicContact CE2-CE1 4.3Å; F523-Y549 HydrophobicContact CG-CD1 4.06Å; F523-Y549 AromaticContact CG-CE1 3.56Å; F523-Y549 HydrophobicContact CG-CE1 3.56Å; F523-Y549 HydrophobicContact CZ-CE1 4.32Å
524P88.2Confident85.9Confident30 Ų3061.9 Ų61.920%0.19530%0.302CS..PPolyproline II helixtrans-62.3158.517927.2-35.6000111.5C532 Y549 F561P524-C532 HydrophobicContact CG-CB 4.29Å; P524-C532 VanDerWaalsContact O-CB 3.28Å; P524-C532 WeakPolarHBondContact O-CB 3.21Å; P524-C532 PolarHBondContact O-N 2.89Å; P524-C532 PolarHBondContact O-SG 3.43Å; P524-Y549 HydrophobicContact CG-CD1 4.26Å; P524-Y549 HydrophobicContact CG-CD2 3.69Å; P524-Y549 HydrophobicContact CG-CE2 4.32Å; P524-Y549 HydrophobicContact CG-CG 3.65Å; P524-F561 HydrophobicContact CB-CE1 4.43Å; P524-F561 HydrophobicContact CB-CZ 3.82Å; P524-F561 HydrophobicContact CG-CE1 4.02Å; P524-F561 HydrophobicContact CG-CZ 3.83Å
525F89.9Confident85.9Confident120 Ų12059.8 Ų59.853%0.52628%0.283SS..BIsolated β-bridgetrans-86.3140.8170.4-66.9-86.8000110.1G529 K530 R531F525-G529 WeakPolarHBondContact CD1-O 3.42Å; F525-K530 WeakPolarHBondContact CA-O 3.36Å; F525-R531 HydrophobicContact CD1-CG 4.05Å; F525-R531 HydrophobicContact CE1-CG 3.65Å; F525-R531 HydrophobicContact CZ-CG 4.15Å
526C91.4Very high85.8Confident7 Ų759.5 Ų59.55%0.04728%0.284CS..  trans-81.3176.6170.571.30000111.2H528 G529 K530 C532 C551 F561C526-H528 PolarHBondContact O-N 2.83Å; C526-G529 PolarHBondContact O-N 2.81Å; C526-K530 PolarHBondContact N-O 3.02Å; C526-K530 PolarHBondContact SG-O 3.22Å; C526-C532 PolarHBondContact N-SG 3.49Å; C526-C532 VanDerWaalsContact N-SG 3.42Å; C526-C551 HydrophobicContact CB-CB 4.26Å; C526-C551 VanDerWaalsContact SG-SG 3.65Å; C526-F561 HydrophobicContact CB-CB 3.97Å; C526-F561 HydrophobicContact CB-CD1 4.39Å; C526-F561 HydrophobicContact CB-CG 4.1Å
527H89.9Confident85.7Confident128 Ų12855.8 Ų55.859%0.59327%0.269SS*.THydrogen-bonded Turntrans-60.4-13.9-179.7-57.1158.4000114.6C559 D560 F561H527-C559 HydrophobicContact CB-CB 3.99Å; H527-D560 IonicContact CE1-OD1 2.76Å; H527-D560 PolarHBondContact CE1-OD1 2.75Å; H527-D560 IonicContact ND1-OD1 3.42Å; H527-D560 PolarHBondContact ND1-OD1 2.82Å; H527-F561 AromaticContact NE2-CD2 3.94Å
528H89.4Confident85.9Confident95 Ų9553.9 Ų53.944%0.4426%0.261SS..THydrogen-bonded Turntrans-90.74.8173.8-56.9115.4000114.2C526 K530 F553 C559C526-H528 PolarHBondContact O-N 2.83Å; H528-K530 HydrophobicContact CB-CG 4.47Å; H528-K530 PolarHBondContact O-N 3.35Å; H528-F553 HydrophobicContact CB-CD2 4.48Å; H528-F553 HydrophobicContact CB-CE2 3.76Å; H528-F553 AromaticContact CG-CE2 3.76Å; H528-F553 AromaticContact ND1-CD2 3.54Å; H528-F553 AromaticContact ND1-CE2 3.66Å; H528-C559 PolarHBondContact CE1-N 2.74Å
529G87.1Confident86Confident51 Ų5159.3 Ų59.353%0.52629%0.286SS..SBendtrans69.214.1-174.400000114.2F525 C526F525-G529 WeakPolarHBondContact CD1-O 3.42Å; C526-G529 PolarHBondContact O-N 2.81Å
530K85.9Confident86.3Confident117 Ų11762.7 Ų62.751%0.50930%0.304SS..PPolyproline II helixtrans-97.7144.1173.9-62.2-63.2-175.5-178.40110.5F525 C526 H528 C532 F553F525-K530 WeakPolarHBondContact CA-O 3.36Å; C526-K530 PolarHBondContact N-O 3.02Å; C526-K530 PolarHBondContact SG-O 3.22Å; H528-K530 HydrophobicContact CB-CG 4.47Å; H528-K530 PolarHBondContact O-N 3.35Å; K530-C532 PolarHBondContact O-N 3.38Å; K530-F553 HydrophobicContact CG-CE2 3.93Å; K530-F553 HydrophobicContact CG-CZ 4.06Å
531R86.3Confident86.6Confident88 Ų8864.4 Ų64.433%0.33232%0.322SS..BIsolated β-bridgetrans-60.1137.1173.9-67.2-152.1176.2103.8-4110.9D520 L521 F525 S552D520-R531 WeakPolarHBondContact O-CD 3.4Å; L521-R531 PolarHBondContact O-NE 3.4Å; L521-R531 PolarHBondContact O-NH2 3.37Å; F525-R531 HydrophobicContact CD1-CG 4.05Å; F525-R531 HydrophobicContact CE1-CG 3.65Å; F525-R531 HydrophobicContact CZ-CG 4.15Å; R531-S552 WeakPolarHBondContact O-CB 3.47Å; R531-S552 PolarHBondContact O-OG 3.12Å
532C87.9Confident87Confident0 Ų067 Ų670%034%0.344CS..PPolyproline II helixtrans-70.6164.6179.3-70.70000112.2F523 P524 C526 K530 T550 F561F523-C532 WeakPolarHBondContact CD2-O 3.46Å; P524-C532 HydrophobicContact CG-CB 4.29Å; P524-C532 VanDerWaalsContact O-CB 3.28Å; P524-C532 WeakPolarHBondContact O-CB 3.21Å; P524-C532 PolarHBondContact O-N 2.89Å; P524-C532 PolarHBondContact O-SG 3.43Å; C526-C532 PolarHBondContact N-SG 3.49Å; C526-C532 VanDerWaalsContact N-SG 3.42Å; K530-C532 PolarHBondContact O-N 3.38Å; C532-T550 CarbonylContact C-O 3.49Å; C532-T550 WeakPolarHBondContact CA-O 3.35Å; C532-T550 WeakPolarHBondContact CB-O 3.43Å; C532-F561 HydrophobicContact CB-CE1 4.35Å; C532-F561 WeakPolarHBondContact SG-CD1 3.42Å; C532-F561 WeakPolarHBondContact SG-CE1 3.37Å
533L85.2Confident87.4Confident17 Ų1765.2 Ų65.29%0.08934%0.338CS..EExtended strand (participates in β ladder)trans-100.5136.8166.5-65.7175000109.3R500 Y549 T550R500-L533 HydrophobicContact CB-CD2 4.46Å; R500-L533 HydrophobicContact CG-CD2 3.78Å; L533-Y549 WeakPolarHBondContact O-CA 3.23Å; L533-T550 PolarHBondContact N-O 3.43Å; L533-T550 PolarHBondContact O-N 3.25Å
534M85.4Confident87.5Confident22 Ų2266.4 Ų66.411%0.10835%0.345CS..EExtended strand (participates in β ladder)trans-82.4133.3167-172.3168.55800110F523 N547 F548 Y549 A565 I573F523-M534 HydrophobicContact CD2-CB 4.29Å; F523-M534 HydrophobicContact CE2-CB 3.58Å; F523-M534 HydrophobicContact CZ-CB 3.8Å; F523-M534 HydrophobicContact CZ-CE 3.91Å; F523-M534 HydrophobicContact CZ-SD 4.42Å; M534-N547 HydrophobicContact CG-CB 4.04Å; M534-N547 HydrophobicContact SD-CB 3.92Å; M534-F548 CarbonylContact C-O 3.52Å; M534-F548 WeakPolarHBondContact CA-O 3.42Å; M534-Y549 HydrophobicContact CB-CD1 4Å; M534-Y549 HydrophobicContact CB-CE1 3.87Å; M534-Y549 HydrophobicContact CG-CD1 4.42Å; M534-Y549 HydrophobicContact CG-CE1 4.12Å; M534-Y549 HydrophobicContact SD-CE1 4.21Å; M534-A565 HydrophobicContact SD-CB 4.49Å; M534-I573 HydrophobicContact CE-CD1 3.34Å
535R85.8Confident87.3Confident115 Ų11567 Ų6743%0.43436%0.356SS..EExtended strand (participates in β ladder)trans-129.9159.2175.6-66.4-171.5178.2-174.71.3109.8N547 F548 T550R535-N547 CarbonylContact O-C 3.43Å; R535-N547 WeakPolarHBondContact O-CA 3.36Å; R535-F548 HydrophobicContact CB-CD1 4.23Å; R535-F548 HydrophobicContact CB-CD2 4.43Å; R535-F548 HydrophobicContact CB-CE1 3.67Å; R535-F548 HydrophobicContact CB-CE2 3.91Å; R535-F548 HydrophobicContact CB-CZ 3.5Å; R535-F548 HydrophobicContact CG-CZ 4.39Å; R535-F548 PolarHBondContact N-O 2.96Å; R535-F548 WeakPolarHBondContact O-CD1 3.38Å; R535-F548 PolarHBondContact O-N 2.93Å; R535-T550 HydrophobicContact CG-CG2 4.13Å
536T85.6Confident87.1Confident30 Ų3064.6 Ų64.618%0.18434%0.344CS..EExtended strand (participates in β ladder)trans-110.3139.4176.2-48.60000109.5L538 G545 R546 N547T536-L538 PolarHBondContact O-N 3Å; T536-G545 WeakPolarHBondContact CG2-O 3.5Å; T536-R546 CarbonylContact C-O 3.59Å; T536-R546 WeakPolarHBondContact CA-O 3.25Å; T536-N547 WeakPolarHBondContact CB-OD1 3.43Å; T536-N547 PolarHBondContact OG1-OD1 3.24Å
537V86.5Confident86.9Confident24 Ų2465.6 Ų65.615%0.14535%0.348CS..  trans-70.7112.2174.2178.40000109K539 N543 N544 G545 R546 F548 W564V537-K539 HydrophobicContact CG1-CB 4.26Å; V537-N543 VanDerWaalsContact CB-O 3.26Å; V537-N543 WeakPolarHBondContact CB-O 3.49Å; V537-N543 HydrophobicContact CG1-CB 4.4Å; V537-N544 PolarHBondContact O-ND2 3.06Å; V537-G545 PolarHBondContact O-N 3.24Å; V537-R546 WeakPolarHBondContact CG2-O 3.38Å; V537-R546 PolarHBondContact N-O 3.36Å; V537-F548 HydrophobicContact CG2-CD1 3.76Å; V537-F548 HydrophobicContact CG2-CE1 3.88Å; V537-W564 HydrophobicContact CG2-CH2 3.76Å; V537-W564 HydrophobicContact CG2-CZ3 3.62Å
538L89.3Confident86.9Confident36 Ų3661.2 Ų61.219%0.18833%0.328CS..  trans-100.5-2.5176.8-62.5174.2000112.8V242 C243 R244 M251 T536 P575V242-L538 HydrophobicContact CG1-CD2 4.21Å; C243-L538 CarbonylContact C-O 3.57Å; C243-L538 WeakPolarHBondContact CA-O 3.39Å; C243-L538 VanDerWaalsContact CB-O 3.22Å; C243-L538 WeakPolarHBondContact CB-O 3.29Å; R244-L538 HydrophobicContact CG-CB 4.24Å; R244-L538 HydrophobicContact CG-CD1 4.47Å; R244-L538 PolarHBondContact N-O 3.03Å; M251-L538 HydrophobicContact CE-CD1 3.97Å; M251-L538 HydrophobicContact CE-CD2 3.87Å; M251-L538 HydrophobicContact SD-CD1 3.66Å; M251-L538 HydrophobicContact SD-CD2 4.47Å; T536-L538 PolarHBondContact O-N 3Å; L538-P575 HydrophobicContact CD2-CB 3.8Å; L538-P575 HydrophobicContact CD2-CG 4.29Å
539K88.1Confident87Confident171 Ų17158 Ų5874%0.74331%0.312SS*.SBendtrans-70.7137.2169.8-171.3177.1177.9-179.70108V537 N544V537-K539 HydrophobicContact CG1-CB 4.26Å; K539-N544 WeakPolarHBondContact O-CB 3.33Å; K539-N544 PolarHBondContact O-ND2 2.86Å
540L86.9Confident87.1Confident74 Ų7456.5 Ų56.539%0.38729%0.293SS..SBendtrans-69138.1173.9-164.268.1000109.5T241 C243 F254T241-L540 HydrophobicContact CG2-CD1 4.06Å; C243-L540 HydrophobicContact CB-CB 4.49Å; C243-L540 HydrophobicContact CB-CD1 4.32Å; F254-L540 HydrophobicContact CE1-CD1 4.41Å; F254-L540 HydrophobicContact CZ-CD1 4.04Å
541G85.9Confident87.3Confident38 Ų3851 Ų5139%0.39227%0.269SS..SBendtrans146.2-175.3-178.200000112.5N543 N544G541-N543 PolarHBondContact O-N 2.96Å; G541-N544 VanDerWaalsContact O-CB 3.32Å; G541-N544 WeakPolarHBondContact O-CB 3.36Å; G541-N544 PolarHBondContact O-N 2.98Å
542P86.6Confident87.3Confident136 Ų13648.9 Ų48.988%0.88327%0.268SS*.THydrogen-bonded Turntrans-59.4-22.4-173.2-25.534.3000114.8
543N86.8Confident87.1Confident62 Ų6252.6 Ų52.633%0.33228%0.284SS..THydrogen-bonded Turntrans-994179.8-65.1-45000113.4V537 G541 G545 R546 W564V537-N543 VanDerWaalsContact CB-O 3.26Å; V537-N543 WeakPolarHBondContact CB-O 3.49Å; V537-N543 HydrophobicContact CG1-CB 4.4Å; G541-N543 PolarHBondContact O-N 2.96Å; N543-G545 PolarHBondContact O-N 2.83Å; N543-R546 VanDerWaalsContact O-CB 3.28Å; N543-R546 WeakPolarHBondContact O-CB 3.26Å; N543-R546 WeakPolarHBondContact O-CG 3.32Å; N543-R546 PolarHBondContact O-N 2.78Å; N543-R546 VanDerWaalsContact OD1-CD 3.31Å; N543-R546 WeakPolarHBondContact OD1-CD 3.4Å; N543-R546 PolarHBondContact OD1-NH1 3.46Å; N543-W564 HydrophobicContact CB-CH2 3.97Å
544N89.4Confident86.8Confident34 Ų3459.3 Ų59.318%0.18232%0.315CS..THydrogen-bonded Turntrans-55.5136.3179.1-175.7-96000110.6T241 V242 V537 K539 G541 R546T241-N544 WeakPolarHBondContact CG2-OD1 3.31Å; V242-N544 PolarHBondContact O-ND2 3.37Å; V242-N544 PolarHBondContact O-OD1 3.38Å; V537-N544 PolarHBondContact O-ND2 3.06Å; K539-N544 WeakPolarHBondContact O-CB 3.33Å; K539-N544 PolarHBondContact O-ND2 2.86Å; G541-N544 VanDerWaalsContact O-CB 3.32Å; G541-N544 WeakPolarHBondContact O-CB 3.36Å; G541-N544 PolarHBondContact O-N 2.98Å; N544-R546 PolarHBondContact O-N 3.01Å
545G84.4Confident86.3Confident43 Ų4367.8 Ų67.844%0.44335%0.351SS..THydrogen-bonded Turntrans78.4-8.9-177.900000115.1T536 V537 N543T536-G545 WeakPolarHBondContact CG2-O 3.5Å; V537-G545 PolarHBondContact O-N 3.24Å; N543-G545 PolarHBondContact O-N 2.83Å
546R86.1Confident86.1Confident69 Ų6966.2 Ų66.226%0.2637%0.37SS..  trans-71.4143.1174.8-65.5-177.968.8-172.3-1.3111.3T536 V537 N543 N544 W564T536-R546 CarbonylContact C-O 3.59Å; T536-R546 WeakPolarHBondContact CA-O 3.25Å; V537-R546 WeakPolarHBondContact CG2-O 3.38Å; V537-R546 PolarHBondContact N-O 3.36Å; N543-R546 VanDerWaalsContact O-CB 3.28Å; N543-R546 WeakPolarHBondContact O-CB 3.26Å; N543-R546 WeakPolarHBondContact O-CG 3.32Å; N543-R546 PolarHBondContact O-N 2.78Å; N543-R546 VanDerWaalsContact OD1-CD 3.31Å; N543-R546 WeakPolarHBondContact OD1-CD 3.4Å; N543-R546 PolarHBondContact OD1-NH1 3.46Å; N544-R546 PolarHBondContact O-N 3.01Å; R546-W564 HydrophobicContact CB-CE3 4.2Å; R546-W564 HydrophobicContact CB-CZ3 3.8Å
547N87.1Confident86.1Confident27 Ų2772.5 Ų72.514%0.14440%0.395CS..EExtended strand (participates in β ladder)trans-92.9147.2177.1-67.9-40.9000111.4M534 R535 T536 A565M534-N547 HydrophobicContact CG-CB 4.04Å; M534-N547 HydrophobicContact SD-CB 3.92Å; R535-N547 CarbonylContact O-C 3.43Å; R535-N547 WeakPolarHBondContact O-CA 3.36Å; T536-N547 WeakPolarHBondContact CB-OD1 3.43Å; T536-N547 PolarHBondContact OG1-OD1 3.24Å; N547-A565 HydrophobicContact CB-CB 3.74Å; N547-A565 WeakPolarHBondContact O-CB 3.34Å; N547-A565 PolarHBondContact O-N 2.75Å
548F89.8Confident86.1Confident36 Ų3674.2 Ų74.216%0.15840%0.402CS..EExtended strand (participates in β ladder)trans-145.7153.5176.467.1-83.9000110.9M534 R535 V537 T550 F562 Q563 W564M534-F548 CarbonylContact C-O 3.52Å; M534-F548 WeakPolarHBondContact CA-O 3.42Å; R535-F548 HydrophobicContact CB-CD1 4.23Å; R535-F548 HydrophobicContact CB-CD2 4.43Å; R535-F548 HydrophobicContact CB-CE1 3.67Å; R535-F548 HydrophobicContact CB-CE2 3.91Å; R535-F548 HydrophobicContact CB-CZ 3.5Å; R535-F548 HydrophobicContact CG-CZ 4.39Å; R535-F548 PolarHBondContact N-O 2.96Å; R535-F548 WeakPolarHBondContact O-CD1 3.38Å; R535-F548 PolarHBondContact O-N 2.93Å; V537-F548 HydrophobicContact CG2-CD1 3.76Å; V537-F548 HydrophobicContact CG2-CE1 3.88Å; F548-T550 HydrophobicContact CE2-CG2 4.33Å; F548-F562 HydrophobicContact CB-CE2 3.78Å; F548-F562 HydrophobicContact CB-CZ 4.09Å; F548-F562 AromaticContact CD2-CD2 3.83Å; F548-F562 HydrophobicContact CD2-CD2 3.83Å; F548-F562 AromaticContact CD2-CE2 3.51Å; F548-F562 HydrophobicContact CD2-CE2 3.51Å; F548-F562 HydrophobicContact CE2-CD2 4.46Å; F548-F562 HydrophobicContact CE2-CE2 4.23Å; F548-F562 HydrophobicContact CG-CD2 4.47Å; F548-F562 AromaticContact CG-CE2 3.75Å; F548-F562 HydrophobicContact CG-CE2 3.75Å; F548-F562 HydrophobicContact CG-CZ 4.46Å; F548-Q563 CarbonylContact C-O 3.6Å; F548-Q563 VanDerWaalsContact CA-O 3.31Å; F548-Q563 WeakPolarHBondContact CA-O 3.23Å; F548-W564 HydrophobicContact CB-CE3 3.92Å; F548-W564 HydrophobicContact CB-CZ3 4.17Å; F548-W564 HydrophobicContact CD1-CZ3 4.5Å
549Y90.3Very high86.2Confident28 Ų2873.6 Ų73.611%0.1140%0.4CS..EExtended strand (participates in β ladder)trans-96.4137.5175.2-59.3-67.4000110.6F523 P524 L533 M534 F562 Q563 A565F523-Y549 HydrophobicContact CB-CD1 4.28Å; F523-Y549 HydrophobicContact CB-CE1 4.08Å; F523-Y549 HydrophobicContact CD1-CD1 4.48Å; F523-Y549 AromaticContact CD1-CE1 3.55Å; F523-Y549 HydrophobicContact CD1-CE1 3.55Å; F523-Y549 HydrophobicContact CD2-CD1 4.18Å; F523-Y549 AromaticContact CD2-CE1 3.93Å; F523-Y549 HydrophobicContact CD2-CE1 3.93Å; F523-Y549 AromaticContact CE1-CE1 3.95Å; F523-Y549 HydrophobicContact CE1-CE1 3.95Å; F523-Y549 HydrophobicContact CE2-CE1 4.3Å; F523-Y549 HydrophobicContact CG-CD1 4.06Å; F523-Y549 AromaticContact CG-CE1 3.56Å; F523-Y549 HydrophobicContact CG-CE1 3.56Å; F523-Y549 HydrophobicContact CZ-CE1 4.32Å; P524-Y549 HydrophobicContact CG-CD1 4.26Å; P524-Y549 HydrophobicContact CG-CD2 3.69Å; P524-Y549 HydrophobicContact CG-CE2 4.32Å; P524-Y549 HydrophobicContact CG-CG 3.65Å; L533-Y549 WeakPolarHBondContact O-CA 3.23Å; M534-Y549 HydrophobicContact CB-CD1 4Å; M534-Y549 HydrophobicContact CB-CE1 3.87Å; M534-Y549 HydrophobicContact CG-CD1 4.42Å; M534-Y549 HydrophobicContact CG-CE1 4.12Å; M534-Y549 HydrophobicContact SD-CE1 4.21Å; Y549-F562 WeakPolarHBondContact O-CA 3.16Å; Y549-Q563 HydrophobicContact CD2-CB 4.4Å; Y549-Q563 PolarHBondContact N-O 3.05Å; Y549-Q563 PolarHBondContact O-N 3Å; Y549-A565 HydrophobicContact CD2-CB 4.36Å; Y549-A565 HydrophobicContact CE2-CB 3.73Å
550T91Very high86.3Confident20 Ų2071.9 Ų71.912%0.12340%0.399CS..EExtended strand (participates in β ladder)trans-142.3164.3174.8-169.50000111.2C532 L533 R535 F548 S552C532-T550 CarbonylContact C-O 3.49Å; C532-T550 WeakPolarHBondContact CA-O 3.35Å; C532-T550 WeakPolarHBondContact CB-O 3.43Å; L533-T550 PolarHBondContact N-O 3.43Å; L533-T550 PolarHBondContact O-N 3.25Å; R535-T550 HydrophobicContact CG-CG2 4.13Å; F548-T550 HydrophobicContact CE2-CG2 4.33Å; T550-S552 PolarHBondContact O-N 2.65Å
551C89.8Confident86.6Confident0 Ų069.8 Ų69.80%039%0.387CS..  trans-56.1135.6178.3-169.50000112.3C526 F553 Q558 C559C526-C551 HydrophobicContact CB-CB 4.26Å; C526-C551 VanDerWaalsContact SG-SG 3.65Å; C551-F553 VanDerWaalsContact C-N 3.3Å; C551-F553 PolarHBondContact O-N 2.81Å; C551-Q558 HydrophobicContact CB-CB 4.05Å; C551-Q558 HydrophobicContact CB-CG 4.15Å; C551-Q558 PolarHBondContact O-NE2 3.31Å; C551-C559 VanDerWaalsContact SG-SG 3.62Å
552S85.7Confident86.9Confident45 Ų4573.2 Ų73.232%0.31539%0.391SS..SBendtrans-75.3-14.1-177.745.70000114.8R531 T550R531-S552 WeakPolarHBondContact O-CB 3.47Å; R531-S552 PolarHBondContact O-OG 3.12Å; T550-S552 PolarHBondContact O-N 2.65Å
553F82.9Confident87.1Confident77 Ų7771.1 Ų71.134%0.33837%0.369SS..SBendtrans-66.2162178.5-76.6-69.1000113.1H528 K530 C551 K557 Q558H528-F553 HydrophobicContact CB-CD2 4.48Å; H528-F553 HydrophobicContact CB-CE2 3.76Å; H528-F553 AromaticContact CG-CE2 3.76Å; H528-F553 AromaticContact ND1-CD2 3.54Å; H528-F553 AromaticContact ND1-CE2 3.66Å; K530-F553 HydrophobicContact CG-CE2 3.93Å; K530-F553 HydrophobicContact CG-CZ 4.06Å; C551-F553 VanDerWaalsContact C-N 3.3Å; C551-F553 PolarHBondContact O-N 2.81Å; F553-K557 HydrophobicContact CB-CB 4.33Å; F553-K557 WeakPolarHBondContact CB-O 3.46Å; F553-Q558 HydrophobicContact CB-CG 4.09Å; F553-Q558 WeakPolarHBondContact O-CG 3.45Å; F553-Q558 PolarHBondContact O-NE2 2.86Å
554Q79.5Confident87.2Confident158 Ų15872.4 Ų72.474%0.73837%0.37SS*.PPolyproline II helixtrans-70.3151.9175.4-66.5-176.3-3.200111.5G556 K557 Q558Q554-G556 PolarHBondContact O-N 3.12Å; Q554-K557 PolarHBondContact O-N 3.45Å; Q554-Q558 PolarHBondContact O-N 3.22Å
555K76.1Confident87.1Confident201 Ų20171.1 Ų71.187%0.87436%0.364SS*.THydrogen-bonded Turntrans-51.8127.4179.4-164.4179.5-178.5-1730110
556G79.9Confident86.7Confident81 Ų8176.1 Ų76.184%0.83538%0.376SS*.THydrogen-bonded Turntrans99.8-20.4-174.100000114.9Q554Q554-G556 PolarHBondContact O-N 3.12Å
557K85.7Confident85Confident162 Ų16278.2 Ų78.270%0.70439%0.392SS*.SBendtrans-115.77.9171.9-61.5-175.1179.4-176.60112.8F553 Q554F553-K557 HydrophobicContact CB-CB 4.33Å; F553-K557 WeakPolarHBondContact CB-O 3.46Å; Q554-K557 PolarHBondContact O-N 3.45Å
558Q87.9Confident83.1Confident61 Ų6182.4 Ų82.429%0.28541%0.406SS..  trans-79.5138.2178.8-72.1178.9-5300109.9C551 F553 Q554C551-Q558 HydrophobicContact CB-CB 4.05Å; C551-Q558 HydrophobicContact CB-CG 4.15Å; C551-Q558 PolarHBondContact O-NE2 3.31Å; F553-Q558 HydrophobicContact CB-CG 4.09Å; F553-Q558 WeakPolarHBondContact O-CG 3.45Å; F553-Q558 PolarHBondContact O-NE2 2.86Å; Q554-Q558 PolarHBondContact O-N 3.22Å
559C90.9Very high80.4Confident22 Ų2287.1 Ų87.115%0.14944%0.44CS..  trans-73.8166.3160.266.80000109.5H527 H528 C551 F561H527-C559 HydrophobicContact CB-CB 3.99Å; H528-C559 PolarHBondContact CE1-N 2.74Å; C551-C559 VanDerWaalsContact SG-SG 3.62Å; C559-F561 PolarHBondContact O-N 2.93Å
560D90.7Very high78Confident136 Ų13689.2 Ų89.273%0.72747%0.47SS*.  trans-77.34.9-179.261.8-22.3000114.6H527 F562H527-D560 IonicContact CE1-OD1 2.76Å; H527-D560 PolarHBondContact CE1-OD1 2.75Å; H527-D560 IonicContact ND1-OD1 3.42Å; H527-D560 PolarHBondContact ND1-OD1 2.82Å; D560-F562 PolarHBondContact O-N 3.15Å
561F91.9Very high75.6Confident30 Ų3092.5 Ų92.513%0.13249%0.487CS..  trans-53125.5177.9-179.1-85.5000112.3P524 C526 H527 C532 C559 Q563P524-F561 HydrophobicContact CB-CE1 4.43Å; P524-F561 HydrophobicContact CB-CZ 3.82Å; P524-F561 HydrophobicContact CG-CE1 4.02Å; P524-F561 HydrophobicContact CG-CZ 3.83Å; C526-F561 HydrophobicContact CB-CB 3.97Å; C526-F561 HydrophobicContact CB-CD1 4.39Å; C526-F561 HydrophobicContact CB-CG 4.1Å; H527-F561 AromaticContact NE2-CD2 3.94Å; C532-F561 HydrophobicContact CB-CE1 4.35Å; C532-F561 WeakPolarHBondContact SG-CD1 3.42Å; C532-F561 WeakPolarHBondContact SG-CE1 3.37Å; C559-F561 PolarHBondContact O-N 2.93Å; F561-Q563 HydrophobicContact CE1-CB 4.06Å; F561-Q563 HydrophobicContact CZ-CB 3.91Å
562F91.9Very high73.2Confident109 Ų10997 Ų9748%0.47852%0.518SS..EExtended strand (participates in β ladder)trans-143.8132.9176.2175.5-90.4000110.2F548 Y549 D560 W564F548-F562 HydrophobicContact CB-CE2 3.78Å; F548-F562 HydrophobicContact CB-CZ 4.09Å; F548-F562 AromaticContact CD2-CD2 3.83Å; F548-F562 HydrophobicContact CD2-CD2 3.83Å; F548-F562 AromaticContact CD2-CE2 3.51Å; F548-F562 HydrophobicContact CD2-CE2 3.51Å; F548-F562 HydrophobicContact CE2-CD2 4.46Å; F548-F562 HydrophobicContact CE2-CE2 4.23Å; F548-F562 HydrophobicContact CG-CD2 4.47Å; F548-F562 AromaticContact CG-CE2 3.75Å; F548-F562 HydrophobicContact CG-CE2 3.75Å; F548-F562 HydrophobicContact CG-CZ 4.46Å; Y549-F562 WeakPolarHBondContact O-CA 3.16Å; D560-F562 PolarHBondContact O-N 3.15Å; F562-W564 AromaticContact CE1-CD1 3.93Å; F562-W564 HydrophobicContact CE1-CD2 4.21Å; F562-W564 AromaticContact CE1-CE2 3.84Å; F562-W564 HydrophobicContact CE1-CG 4.27Å; F562-W564 HydrophobicContact CE1-CZ2 4.34Å; F562-W564 AromaticContact CE1-NE1 3.65Å; F562-W564 AromaticContact CZ-CD2 3.89Å; F562-W564 HydrophobicContact CZ-CD2 3.89Å; F562-W564 AromaticContact CZ-CE2 3.58Å; F562-W564 HydrophobicContact CZ-CE3 4.31Å; F562-W564 HydrophobicContact CZ-CG 4.39Å; F562-W564 HydrophobicContact CZ-CH2 4.16Å; F562-W564 AromaticContact CZ-CZ2 3.74Å; F562-W564 HydrophobicContact CZ-CZ2 3.74Å; F562-W564 HydrophobicContact CZ-CZ3 4.43Å; F562-W564 AromaticContact CZ-NE1 3.91Å
563Q91.2Very high71.4Confident92 Ų9296.7 Ų96.743%0.4351%0.512SS..EExtended strand (participates in β ladder)trans-147.1133.2173.5-173.2-178.5-200109.9F548 Y549 F561 A565F548-Q563 CarbonylContact C-O 3.6Å; F548-Q563 VanDerWaalsContact CA-O 3.31Å; F548-Q563 WeakPolarHBondContact CA-O 3.23Å; Y549-Q563 HydrophobicContact CD2-CB 4.4Å; Y549-Q563 PolarHBondContact N-O 3.05Å; Y549-Q563 PolarHBondContact O-N 3Å; F561-Q563 HydrophobicContact CE1-CB 4.06Å; F561-Q563 HydrophobicContact CZ-CB 3.91Å; Q563-A565 PolarHBondContact O-N 2.97Å
564W90.1Very high69.5Low89 Ų8995.6 Ų95.634%0.33751%0.51SS..EExtended strand (participates in β ladder)trans-65.2135.4170.1-71.1110.7000110.1V537 N543 R546 F548 F562V537-W564 HydrophobicContact CG2-CH2 3.76Å; V537-W564 HydrophobicContact CG2-CZ3 3.62Å; N543-W564 HydrophobicContact CB-CH2 3.97Å; R546-W564 HydrophobicContact CB-CE3 4.2Å; R546-W564 HydrophobicContact CB-CZ3 3.8Å; F548-W564 HydrophobicContact CB-CE3 3.92Å; F548-W564 HydrophobicContact CB-CZ3 4.17Å; F548-W564 HydrophobicContact CD1-CZ3 4.5Å; F562-W564 AromaticContact CE1-CD1 3.93Å; F562-W564 HydrophobicContact CE1-CD2 4.21Å; F562-W564 AromaticContact CE1-CE2 3.84Å; F562-W564 HydrophobicContact CE1-CG 4.27Å; F562-W564 HydrophobicContact CE1-CZ2 4.34Å; F562-W564 AromaticContact CE1-NE1 3.65Å; F562-W564 AromaticContact CZ-CD2 3.89Å; F562-W564 HydrophobicContact CZ-CD2 3.89Å; F562-W564 AromaticContact CZ-CE2 3.58Å; F562-W564 HydrophobicContact CZ-CE3 4.31Å; F562-W564 HydrophobicContact CZ-CG 4.39Å; F562-W564 HydrophobicContact CZ-CH2 4.16Å; F562-W564 AromaticContact CZ-CZ2 3.74Å; F562-W564 HydrophobicContact CZ-CZ2 3.74Å; F562-W564 HydrophobicContact CZ-CZ3 4.43Å; F562-W564 AromaticContact CZ-NE1 3.91Å
565A85.8Confident67.5Low7 Ų789.1 Ų89.16%0.05848%0.481CS..PPolyproline II helixtrans-72.4134.7165.600000107.7M534 N547 Y549 Q563 N567M534-A565 HydrophobicContact SD-CB 4.49Å; N547-A565 HydrophobicContact CB-CB 3.74Å; N547-A565 WeakPolarHBondContact O-CB 3.34Å; N547-A565 PolarHBondContact O-N 2.75Å; Y549-A565 HydrophobicContact CD2-CB 4.36Å; Y549-A565 HydrophobicContact CE2-CB 3.73Å; Q563-A565 PolarHBondContact O-N 2.97Å; A565-N567 PolarHBondContact O-N 3.11Å
566E76.5Confident65.7Low148 Ų14882 Ų8269%0.69247%0.465SS*.PPolyproline II helixtrans-55.6128.5176.5-66.9175.8167.900109.7R568E566-R568 PolarHBondContact O-N 3.23Å; E566-R568 IonicContact OE2-CZ 2.75Å; E566-R568 IonicContact OE2-NE 3.69Å; E566-R568 IonicContact OE2-NH2 3.37Å; E566-R568 PolarHBondContact OE2-NH2 2.72Å; E566-R568 VanDerWaalsContact OE2-NH2 3.11Å
567N49.6Very low63.4Low113 Ų11382.8 Ų82.860%0.60446%0.456SS*.  trans-6595.3179-76.7-15.6000108.9A565A565-N567 PolarHBondContact O-N 3.11Å
568R47.1Very low62.3Low116 Ų11678.8 Ų78.844%0.43844%0.444SS..  trans-100.9125.4169.3-68.2-174.3-158.8-161.12.3109.7E566 G570E566-R568 PolarHBondContact O-N 3.23Å; E566-R568 IonicContact OE2-CZ 2.75Å; E566-R568 IonicContact OE2-NE 3.69Å; E566-R568 IonicContact OE2-NH2 3.37Å; E566-R568 PolarHBondContact OE2-NH2 2.72Å; E566-R568 VanDerWaalsContact OE2-NH2 3.11Å; R568-G570 PolarHBondContact O-N 3.43Å
569P34.6Very low60.9Low135 Ų13579.7 Ų79.788%0.87745%0.452SS*.THydrogen-bonded Turntrans-59.1126.2170.1-15.527.6000109.2
570G38.8Very low59.3Low72 Ų7282.9 Ų82.974%0.74247%0.469SS*.THydrogen-bonded Turntrans118.6-7.7166.700000117.6R568 S572R568-G570 PolarHBondContact O-N 3.43Å; G570-S572 VanDerWaalsContact C-N 3.28Å; G570-S572 PolarHBondContact O-N 3.4Å; G570-S572 VanDerWaalsContact O-N 3.11Å
571L41.7Very low57.4Low89 Ų8979.8 Ų79.847%0.46645%0.454SS..  trans-85.673.8166.9-89.9148.8000109.7L488 I573L488-L571 HydrophobicContact CD2-CD2 4.49Å; L571-I573 PolarHBondContact O-N 3.03Å
572S39.2Very low55.3Low94 Ų9482.9 Ų82.966%0.65747%0.474SS*.  trans-72.376.3172.445.80000110.3G570 L574G570-S572 VanDerWaalsContact C-N 3.28Å; G570-S572 PolarHBondContact O-N 3.4Å; G570-S572 VanDerWaalsContact O-N 3.11Å; S572-L574 PolarHBondContact O-N 2.67Å
573I46.5Very low52.8Low39 Ų3981.2 Ų81.220%0.247%0.474CS..  trans-79.6106.3169.9-54.5179.3000106.5L488 M534 L571 P575L488-I573 HydrophobicContact CD2-CD1 3.84Å; L488-I573 HydrophobicContact CD2-CG1 4.02Å; M534-I573 HydrophobicContact CE-CD1 3.34Å; L571-I573 PolarHBondContact O-N 3.03Å; I573-P575 WeakPolarHBondContact O-CD 3.43Å; I573-P575 VanDerWaalsContact O-N 3.13Å
574L44.8Very low50.1Low53 Ų5380.4 Ų80.428%0.27748%0.477SS..  trans-59114.1167.6-72.6171.5000108.1K229 P231 S572 G576K229-L574 WeakPolarHBondContact O-CD1 3.4Å; K229-L574 WeakPolarHBondContact O-CD2 3.34Å; P231-L574 HydrophobicContact CB-CD2 4.28Å; S572-L574 PolarHBondContact O-N 2.67Å; L574-G576 PolarHBondContact O-N 3.4Å
575P36.6Very low47Very low22 Ų2279.8 Ų79.814%0.14349%0.488CS..THydrogen-bonded Turntrans-68.5119.1-179.4-15.330.4000109.1V242 M251 Y253 L538 I573V242-P575 HydrophobicContact CB-CG 3.94Å; V242-P575 HydrophobicContact CG1-CB 4.01Å; V242-P575 HydrophobicContact CG1-CG 3.94Å; V242-P575 HydrophobicContact CG2-CG 4.22Å; M251-P575 HydrophobicContact CE-CB 4.3Å; Y253-P575 PolarHBondContact OH-O 2.9Å; L538-P575 HydrophobicContact CD2-CB 3.8Å; L538-P575 HydrophobicContact CD2-CG 4.29Å; I573-P575 WeakPolarHBondContact O-CD 3.43Å; I573-P575 VanDerWaalsContact O-N 3.13Å
576G37.3Very low43.8Very low51 Ų5185.8 Ų85.853%0.52652%0.524SS..THydrogen-bonded Turntrans98.426.9178.200000115.8K229 L574K229-G576 WeakPolarHBondContact CE-O 3.37Å; K229-G576 PolarHBondContact NZ-O 3.32Å; L574-G576 PolarHBondContact O-N 3.4Å
577C32.4Very low40.8Very low98 Ų9880.2 Ų80.266%0.66251%0.508SS*.  trans-76.60152.7-91.30000110.9H492H492-C577 PolarHBondContact CE1-O 2.86Å; H492-C577 PolarHBondContact CE1-OXT 3.38Å; H492-C577 PolarHBondContact NE2-O 2.95Å; H492-C577 PolarHBondContact NE2-OXT 3.18Å

Retrieved 577 of 577 residues in 257.2 ms (Link to these results)

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