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Isoform 2 of Partitioning defective 3 homolog AlphaSync

Canonical isoform description: Adapter protein involved in asymmetrical cell division and cell polarization processes (By similarity). Seems to play a central role in the formation of epithelial tight junctions (By similarity). Targets the phosphatase PTEN to cell junctions (By similarity). Association with PARD6B may prevent the interaction of PARD3 with F11R/JAM1, thereby preventing tight junction assembly1. The PARD6-PARD3 complex links GTP-bound Rho small GTPases to atypical protein kinase C proteins (By similarity). Required for establishment of neuronal polarity and normal axon formation in cultured hippocampal neurons (By similarity). Involved in Schwann cell peripheral myelination2.

AlphaFold DB , UniProt , Accession Q99NH2-2 (canonical: Q99NH2), Species MOUSE (Mus musculus, Mouse), Gene Pard3, Length 1,029 aa.

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Download Structure   AlphaSync Parameters   PDB   PAE   Table  
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
1M88.9Confident92.8Very high48 Ų4862.2 Ų62.224%0.23630%0.299CS..  0139.50-164.1-176.5-163.400111.1V3 C16 G17 G19 L65 A69 D71M1-V3 HydrophobicContact CE-CG1 3.98Å; M1-C16 HydrophobicContact CB-CB 4.11Å; M1-C16 HydrophobicContact CG-CB 4.16Å; M1-C16 PolarHBondContact O-N 3.22Å; M1-C16 HydrophobicContact SD-CB 4.09Å; M1-G17 PolarHBondContact N-O 2.89Å; M1-G19 VanDerWaalsContact SD-CA 3.55Å; M1-L65 HydrophobicContact CE-CD2 4.17Å; M1-L65 HydrophobicContact CE-CG 3.82Å; M1-L65 HydrophobicContact SD-CD2 3.94Å; M1-L65 HydrophobicContact SD-CG 4.01Å; M1-A69 HydrophobicContact CE-CB 4.18Å; M1-A69 WeakPolarHBondContact CE-O 3.42Å; M1-D71 WeakPolarHBondContact CA-OD1 3.49Å
2K93.1Very high92.9Very high100 Ų10057.6 Ų57.644%0.43528%0.278SS..EExtended strand (participates in β ladder)trans-144.7142.9162.963.4-174.2177.3-175.80109.9V14 D71 K72K2-V14 CarbonylContact C-O 3.56Å; K2-V14 VanDerWaalsContact CA-O 3.23Å; K2-V14 WeakPolarHBondContact CA-O 3.45Å; K2-V14 WeakPolarHBondContact CB-O 3.43Å; K2-D71 PolarHBondContact N-OD1 3.18Å; K2-K72 HydrophobicContact CG-CG 4.44Å; K2-K72 VanDerWaalsContact O-CA 3.25Å; K2-K72 WeakPolarHBondContact O-CA 3.44Å; K2-K72 PolarHBondContact O-N 3.37Å
3V94.7Very high93.1Very high0 Ų059.1 Ų59.10%029%0.292CS..EExtended strand (participates in β ladder)trans-124.7163.4177.6-57.30000111M1 V5 V13 V14 L26 L65M1-V3 HydrophobicContact CE-CG1 3.98Å; V3-V5 HydrophobicContact CG2-CG2 4.47Å; V3-V13 WeakPolarHBondContact O-CA 2.75Å; V3-V14 HydrophobicContact CG2-CB 4.42Å; V3-V14 PolarHBondContact N-O 2.98Å; V3-V14 PolarHBondContact O-N 3.05Å; V3-L26 HydrophobicContact CG2-CD1 3.52Å; V3-L26 HydrophobicContact CG2-CD2 3.81Å; V3-L26 HydrophobicContact CG2-CG 4.34Å; V3-L65 HydrophobicContact CG1-CD2 4.25Å; V3-L65 HydrophobicContact CG2-CD2 4.44Å
4T95.4Very high93.2Very high23 Ų2354.9 Ų54.914%0.14127%0.271CS..EExtended strand (participates in β ladder)trans-116.4106.7177.3-48.30000109.7R11 V12 V13 D73 R74 L75T4-R11 HydrophobicContact CG2-CB 4.15Å; T4-V12 CarbonylContact C-O 3.47Å; T4-V12 WeakPolarHBondContact CA-O 3.33Å; T4-V13 HydrophobicContact CG2-CG2 4.34Å; T4-D73 PolarHBondContact N-O 3.48Å; T4-R74 WeakPolarHBondContact O-CA 3.45Å; T4-L75 PolarHBondContact O-N 3.02Å
5V95.9Very high93.3Very high0 Ų055.7 Ų55.70%028%0.283CS..EExtended strand (participates in β ladder)trans-87.1127.6173.8-177.70000109.3V3 F7 V12 V14 L26 A30 L51 L75 A77V3-V5 HydrophobicContact CG2-CG2 4.47Å; V5-F7 HydrophobicContact CB-CE2 4.19Å; V5-F7 HydrophobicContact CG1-CD2 4.09Å; V5-F7 HydrophobicContact CG1-CE2 3.58Å; V5-F7 HydrophobicContact CG1-CZ 4Å; V5-V12 PolarHBondContact N-O 3.37Å; V5-V12 PolarHBondContact O-N 2.83Å; V5-V14 HydrophobicContact CG2-CG2 4.47Å; V5-L26 HydrophobicContact CG2-CD1 4.06Å; V5-L26 HydrophobicContact CG2-CD2 4.44Å; V5-L26 HydrophobicContact CG2-CG 4.33Å; V5-A30 HydrophobicContact CB-CB 3.98Å; V5-A30 HydrophobicContact CG1-CB 4.04Å; V5-A30 HydrophobicContact CG2-CB 3.88Å; V5-L51 HydrophobicContact CG1-CD2 3.65Å; V5-L51 HydrophobicContact CG2-CD2 4.37Å; V5-L75 CarbonylContact C-O 3.6Å; V5-L75 WeakPolarHBondContact CA-O 3.24Å; V5-A77 HydrophobicContact CG1-CB 4.04Å
6C94.3Very high93.2Very high10 Ų1052.4 Ų52.47%0.06827%0.266CS..EExtended strand (participates in β ladder)trans-105.4108-176.8-570000110.1G8 T10 L75 A77C6-G8 PolarHBondContact O-N 3.13Å; C6-T10 CarbonylContact C-O 3.53Å; C6-T10 WeakPolarHBondContact CA-O 3.43Å; C6-L75 WeakPolarHBondContact CB-O 3.35Å; C6-L75 PolarHBondContact N-O 2.99Å; C6-A77 PolarHBondContact O-N 2.94Å
7F93.6Very high93Very high3 Ų352.8 Ų52.81%0.01329%0.286CS..EExtended strand (participates in β ladder)trans-90.683.3171.2-66.7-93.9000108.1V5 R9 T10 V12 A30 V31 Y34 V48 A77 F79V5-F7 HydrophobicContact CB-CE2 4.19Å; V5-F7 HydrophobicContact CG1-CD2 4.09Å; V5-F7 HydrophobicContact CG1-CE2 3.58Å; V5-F7 HydrophobicContact CG1-CZ 4Å; F7-R9 PolarHBondContact O-N 2.9Å; F7-T10 PolarHBondContact N-O 2.75Å; F7-T10 PolarHBondContact O-N 2.78Å; F7-V12 HydrophobicContact CD2-CB 4.42Å; F7-V12 HydrophobicContact CD2-CG2 3.98Å; F7-V12 HydrophobicContact CE2-CB 4.3Å; F7-V12 HydrophobicContact CE2-CG2 4.09Å; F7-A30 HydrophobicContact CE2-CB 3.89Å; F7-A30 HydrophobicContact CZ-CB 3.87Å; F7-V31 HydrophobicContact CE1-CG2 4.21Å; F7-V31 HydrophobicContact CZ-CG2 4.15Å; F7-Y34 HydrophobicContact CB-CD1 4.43Å; F7-Y34 HydrophobicContact CB-CD2 3.56Å; F7-Y34 HydrophobicContact CB-CE1 4.3Å; F7-Y34 HydrophobicContact CB-CE2 3.38Å; F7-Y34 HydrophobicContact CB-CG 4.11Å; F7-Y34 AromaticContact CD1-CD1 3.77Å; F7-Y34 HydrophobicContact CD1-CD1 3.77Å; F7-Y34 HydrophobicContact CD1-CD2 4.21Å; F7-Y34 HydrophobicContact CD1-CE1 4.09Å; F7-Y34 HydrophobicContact CD1-CE2 4.48Å; F7-Y34 AromaticContact CD1-CG 3.86Å; F7-Y34 HydrophobicContact CD1-CG 3.86Å; F7-Y34 AromaticContact CD2-CD2 3.79Å; F7-Y34 HydrophobicContact CD2-CD2 3.79Å; F7-Y34 HydrophobicContact CD2-CE2 4.5Å; F7-Y34 AromaticContact CD2-CG 3.84Å; F7-Y34 HydrophobicContact CD2-CG 3.84Å; F7-Y34 HydrophobicContact CE1-CD1 4.12Å; F7-Y34 HydrophobicContact CE1-CG 4.21Å; F7-Y34 HydrophobicContact CE2-CG 4.19Å; F7-Y34 HydrophobicContact CG-CD1 4.02Å; F7-Y34 AromaticContact CG-CD2 3.6Å; F7-Y34 HydrophobicContact CG-CD2 3.6Å; F7-Y34 HydrophobicContact CG-CE1 4.33Å; F7-Y34 AromaticContact CG-CE2 3.92Å; F7-Y34 HydrophobicContact CG-CE2 3.92Å; F7-Y34 AromaticContact CG-CG 3.67Å; F7-Y34 HydrophobicContact CG-CG 3.67Å; F7-Y34 HydrophobicContact CZ-CG 4.37Å; F7-V48 HydrophobicContact CE1-CG2 3.77Å; F7-V48 HydrophobicContact CZ-CG2 4.39Å; F7-A77 HydrophobicContact CD1-CB 3.84Å; F7-A77 HydrophobicContact CE1-CB 3.87Å; F7-A77 HydrophobicContact CG-CB 4.3Å; F7-A77 HydrophobicContact CZ-CB 4.35Å; F7-F79 HydrophobicContact CB-CE1 3.82Å; F7-F79 HydrophobicContact CB-CZ 3.87Å; F7-F79 AromaticContact CD1-CD1 3.84Å; F7-F79 HydrophobicContact CD1-CD1 3.84Å; F7-F79 HydrophobicContact CD1-CD2 4.22Å; F7-F79 AromaticContact CD1-CE1 3.98Å; F7-F79 HydrophobicContact CD1-CE1 3.98Å; F7-F79 HydrophobicContact CD1-CE2 4.32Å; F7-F79 AromaticContact CD1-CG 3.98Å; F7-F79 HydrophobicContact CD1-CG 3.98Å; F7-F79 HydrophobicContact CD1-CZ 4.21Å; F7-F79 HydrophobicContact CG-CE1 4.37Å
8G89.1Confident92.8Very high60 Ų6055.6 Ų55.662%0.61930%0.301SS*.THydrogen-bonded Turntrans59.8-104.1-174.400000112.2C6C6-G8 PolarHBondContact O-N 3.13Å
9R90.3Very high92.6Very high243 Ų24352.7 Ų52.792%0.91729%0.285SS*.THydrogen-bonded Turntrans-86.4-27.2176.3-63-177.4-176.6176.62.8113.1F7F7-R9 PolarHBondContact O-N 2.9Å
10T91.6Very high92.6Very high49 Ų4959.8 Ų59.830%0.30131%0.307SS..EExtended strand (participates in β ladder)trans-82.1136-175.2-58.20000110.5C6 F7 Y34 A37C6-T10 CarbonylContact C-O 3.53Å; C6-T10 WeakPolarHBondContact CA-O 3.43Å; F7-T10 PolarHBondContact N-O 2.75Å; F7-T10 PolarHBondContact O-N 2.78Å; T10-Y34 HydrophobicContact CG2-CD2 3.75Å; T10-Y34 HydrophobicContact CG2-CE2 3.79Å; T10-A37 HydrophobicContact CG2-CB 4.38Å
11R93.9Very high92.6Very high148 Ų14858.7 Ų58.756%0.55830%0.302SS*.EExtended strand (participates in β ladder)trans-122.1115.4-174-62.6177.5-174.3-97.2-0110.3T4T4-R11 HydrophobicContact CG2-CB 4.15Å
12V94.6Very high92.9Very high7 Ų760.8 Ų60.84%0.04231%0.309CS..EExtended strand (participates in β ladder)trans-107.1116.4-176.5171.20000109.1T4 V5 F7 V14 R33T4-V12 CarbonylContact C-O 3.47Å; T4-V12 WeakPolarHBondContact CA-O 3.33Å; V5-V12 PolarHBondContact N-O 3.37Å; V5-V12 PolarHBondContact O-N 2.83Å; F7-V12 HydrophobicContact CD2-CB 4.42Å; F7-V12 HydrophobicContact CD2-CG2 3.98Å; F7-V12 HydrophobicContact CE2-CB 4.3Å; F7-V12 HydrophobicContact CE2-CG2 4.09Å; V12-V14 HydrophobicContact CG1-CG2 3.97Å; V12-R33 HydrophobicContact CG1-CB 3.41Å; V12-R33 VanDerWaalsContact CG1-CB 3.41Å; V12-R33 HydrophobicContact CG1-CG 4.24Å; V12-R33 HydrophobicContact CG2-CB 4.47Å
13V94.7Very high93Very high77 Ų7756 Ų5647%0.46729%0.288SS..EExtended strand (participates in β ladder)trans-84.9126.8170.7-177.70000109.4V3 T4 R33V3-V13 WeakPolarHBondContact O-CA 2.75Å; T4-V13 HydrophobicContact CG2-CG2 4.34Å; V13-R33 PolarHBondContact O-NH1 2.87Å
14V95Very high93Very high0 Ų060.9 Ų60.90%031%0.31CS..EExtended strand (participates in β ladder)trans-115.1122.5176-1700000109K2 V3 V5 V12 L26 Q29 A30K2-V14 CarbonylContact C-O 3.56Å; K2-V14 VanDerWaalsContact CA-O 3.23Å; K2-V14 WeakPolarHBondContact CA-O 3.45Å; K2-V14 WeakPolarHBondContact CB-O 3.43Å; V3-V14 HydrophobicContact CG2-CB 4.42Å; V3-V14 PolarHBondContact N-O 2.98Å; V3-V14 PolarHBondContact O-N 3.05Å; V5-V14 HydrophobicContact CG2-CG2 4.47Å; V12-V14 HydrophobicContact CG1-CG2 3.97Å; V14-L26 HydrophobicContact CB-CD1 3.68Å; V14-L26 HydrophobicContact CG1-CD1 3.76Å; V14-L26 HydrophobicContact CG2-CD1 3.8Å; V14-Q29 HydrophobicContact CG1-CB 3.81Å; V14-A30 HydrophobicContact CG2-CB 4.1Å
15P94.3Very high92.9Very high68 Ų6861.8 Ų61.844%0.44232%0.317SS..EExtended strand (participates in β ladder)trans-80.8120.7169.932.2-30000109.2R33P15-R33 VanDerWaalsContact CD-CZ 3.43Å; P15-R33 VanDerWaalsContact CD-NH2 3.32Å
16C91.6Very high92.9Very high3 Ų361.8 Ų61.82%0.0232%0.317CS..  trans-102.315.3-170.1-590000113.3M1 D18 G19 M21 L65M1-C16 HydrophobicContact CB-CB 4.11Å; M1-C16 HydrophobicContact CG-CB 4.16Å; M1-C16 PolarHBondContact O-N 3.22Å; M1-C16 HydrophobicContact SD-CB 4.09Å; C16-D18 PolarHBondContact O-N 2.96Å; C16-G19 PolarHBondContact O-N 3.49Å; C16-M21 HydrophobicContact CB-CE 4.17Å; C16-M21 HydrophobicContact CB-CG 4.23Å; C16-M21 HydrophobicContact CB-SD 3.73Å; C16-L65 HydrophobicContact CB-CD2 3.72Å; C16-L65 WeakPolarHBondContact SG-CD2 3.34Å
17G91Very high92.9Very high58 Ų5862.1 Ų62.160%0.59832%0.318SS*.THydrogen-bonded Turntrans64.2-122.6-176.300000111.4M1M1-G17 PolarHBondContact N-O 2.89Å
18D89.6Confident92.9Very high104 Ų10467 Ų6756%0.55634%0.341SS*.THydrogen-bonded Turntrans-84.9-13.7172.562.2-5.8000113.6C16 R20C16-D18 PolarHBondContact O-N 2.96Å; D18-R20 PolarHBondContact OD1-N 3.28Å; D18-R20 VanDerWaalsContact OD1-N 3.12Å; D18-R20 WeakPolarHBondContact OD2-CD 3.1Å; D18-R20 WeakPolarHBondContact OD2-CG 3.42Å; D18-R20 IonicContact OD2-CZ 3.26Å; D18-R20 IonicContact OD2-NE 3.11Å; D18-R20 PolarHBondContact OD2-NE 3.39Å; D18-R20 IonicContact OD2-NH2 3.59Å
19G89.1Confident93.1Very high0 Ų067.4 Ų67.40%033%0.327CS..SBendtrans105.1-1.9-179.900000115M1 C16 M21 L65 C66M1-G19 VanDerWaalsContact SD-CA 3.55Å; C16-G19 PolarHBondContact O-N 3.49Å; G19-M21 PolarHBondContact O-N 3.48Å; G19-L65 PolarHBondContact O-N 3.25Å; G19-C66 PolarHBondContact O-N 2.82Å; G19-C66 VanDerWaalsContact O-N 3.11Å
20R91.7Very high93.3Very high194 Ų19455.9 Ų55.973%0.73228%0.283SS*.  trans-712.6-179.7-63.6-175.2-150.2-122.8-1.1115.7D18D18-R20 PolarHBondContact OD1-N 3.28Å; D18-R20 VanDerWaalsContact OD1-N 3.12Å; D18-R20 WeakPolarHBondContact OD2-CD 3.1Å; D18-R20 WeakPolarHBondContact OD2-CG 3.42Å; D18-R20 IonicContact OD2-CZ 3.26Å; D18-R20 IonicContact OD2-NE 3.11Å; D18-R20 PolarHBondContact OD2-NE 3.39Å; D18-R20 IonicContact OD2-NH2 3.59Å
21M93.4Very high93.4Very high38 Ų3854.3 Ų54.319%0.18727%0.274CS..SBendtrans-76.2144.5176.661.6173.952.500110.9C16 G19 L26 L65C16-M21 HydrophobicContact CB-CE 4.17Å; C16-M21 HydrophobicContact CB-CG 4.23Å; C16-M21 HydrophobicContact CB-SD 3.73Å; G19-M21 PolarHBondContact O-N 3.48Å; M21-L26 HydrophobicContact SD-CB 4.3Å; M21-L65 HydrophobicContact CG-CB 4.35Å; M21-L65 HydrophobicContact CG-CD2 4.19Å; M21-L65 VanDerWaalsContact O-CB 3.29Å; M21-L65 WeakPolarHBondContact O-CB 3.12Å; M21-L65 PolarHBondContact O-N 3.33Å; M21-L65 HydrophobicContact SD-CD2 4.4Å
22K94.6Very high93.2Very high91 Ų9150.8 Ų50.840%0.39627%0.269SS..BIsolated β-bridgetrans-65.9152.7171.2-77.5-170.6166.2-169.60111.7F24 S25 L26 D62 D63K22-F24 HydrophobicContact CB-CB 4.42Å; K22-F24 PolarHBondContact O-N 2.88Å; K22-S25 WeakPolarHBondContact O-CB 3.39Å; K22-S25 PolarHBondContact O-N 3.43Å; K22-L26 PolarHBondContact O-N 3.04Å; K22-D62 WeakPolarHBondContact CE-O 3.23Å; K22-D62 IonicContact NZ-OD1 2.66Å; K22-D62 PolarHBondContact NZ-OD1 3.03Å; K22-D63 CarbonylContact C-O 3.59Å; K22-D63 VanDerWaalsContact CA-O 3.23Å; K22-D63 WeakPolarHBondContact CA-O 3.09Å
23V94.8Very high93.1Very high0 Ų055.4 Ų55.40%029%0.285CS..Hα-helixtrans-53.4-38.8170.2173.90000111.2S25 L26 I27 L51 L59 D60 D63 L65 V68V23-S25 PolarHBondContact O-N 2.77Å; V23-L26 WeakPolarHBondContact O-CB 3.16Å; V23-L26 PolarHBondContact O-N 2.96Å; V23-I27 HydrophobicContact CG1-CD1 4.28Å; V23-I27 WeakPolarHBondContact O-CG1 3.46Å; V23-I27 PolarHBondContact O-N 2.71Å; V23-L51 HydrophobicContact CG1-CD1 4.05Å; V23-L59 HydrophobicContact CG1-CB 4Å; V23-L59 HydrophobicContact CG2-CB 4.2Å; V23-L59 HydrophobicContact CG2-CD2 4.1Å; V23-D60 VanDerWaalsContact CB-O 3.26Å; V23-D60 WeakPolarHBondContact CB-O 3.4Å; V23-D63 HydrophobicContact CG2-CB 3.94Å; V23-D63 PolarHBondContact N-O 2.96Å; V23-L65 HydrophobicContact CG2-CD1 4.38Å; V23-V68 HydrophobicContact CG2-CG2 4.08Å
24F94.8Very high93.1Very high102 Ų10252.2 Ų52.245%0.44727%0.265SS..Hα-helixtrans-54.5-46.5170.5-179.8-99.6000113.6K22 L26 I27 Q28 L61K22-F24 HydrophobicContact CB-CB 4.42Å; K22-F24 PolarHBondContact O-N 2.88Å; F24-L26 PolarHBondContact O-N 2.82Å; F24-I27 WeakPolarHBondContact O-CB 3.45Å; F24-I27 PolarHBondContact O-N 3.02Å; F24-Q28 HydrophobicContact CE1-CG 4.34Å; F24-Q28 VanDerWaalsContact CE1-NE2 3.28Å; F24-Q28 PolarHBondContact O-N 3.19Å; F24-Q28 VanDerWaalsContact O-N 3.09Å; F24-L61 HydrophobicContact CB-CB 4.39Å; F24-L61 VanDerWaalsContact CB-O 3.31Å; F24-L61 WeakPolarHBondContact CB-O 3.34Å; F24-L61 PolarHBondContact N-O 2.9Å
25S94.2Very high92.8Very high42 Ų4256 Ų5629%0.29428%0.28SS..Hα-helixtrans-68.5-34.2178.3-54.80000112.3K22 V23 Q28 Q29K22-S25 WeakPolarHBondContact O-CB 3.39Å; K22-S25 PolarHBondContact O-N 3.43Å; V23-S25 PolarHBondContact O-N 2.77Å; S25-Q28 PolarHBondContact O-N 3.11Å; S25-Q29 WeakPolarHBondContact O-CG 3.48Å; S25-Q29 PolarHBondContact O-N 2.68Å; S25-Q29 VanDerWaalsContact O-N 3.13Å
26L95.1Very high92.5Very high0 Ų061 Ų610%029%0.294CS..Hα-helixtrans-60.4-45.3170.2167.263.5000111V3 V5 V14 M21 K22 V23 F24 Q28 Q29 A30 L51 L65 L75V3-L26 HydrophobicContact CG2-CD1 3.52Å; V3-L26 HydrophobicContact CG2-CD2 3.81Å; V3-L26 HydrophobicContact CG2-CG 4.34Å; V5-L26 HydrophobicContact CG2-CD1 4.06Å; V5-L26 HydrophobicContact CG2-CD2 4.44Å; V5-L26 HydrophobicContact CG2-CG 4.33Å; V14-L26 HydrophobicContact CB-CD1 3.68Å; V14-L26 HydrophobicContact CG1-CD1 3.76Å; V14-L26 HydrophobicContact CG2-CD1 3.8Å; M21-L26 HydrophobicContact SD-CB 4.3Å; K22-L26 PolarHBondContact O-N 3.04Å; V23-L26 WeakPolarHBondContact O-CB 3.16Å; V23-L26 PolarHBondContact O-N 2.96Å; F24-L26 PolarHBondContact O-N 2.82Å; L26-Q28 PolarHBondContact O-N 3.05Å; L26-Q29 PolarHBondContact O-N 2.86Å; L26-A30 VanDerWaalsContact O-CB 3.25Å; L26-A30 WeakPolarHBondContact O-CB 3.4Å; L26-A30 PolarHBondContact O-N 3.27Å; L26-L51 HydrophobicContact CD2-CD1 3.78Å; L26-L51 HydrophobicContact CG-CD1 4.14Å; L26-L65 HydrophobicContact CB-CD2 4.45Å; L26-L65 HydrophobicContact CD2-CD1 3.61Å; L26-L65 HydrophobicContact CD2-CD2 3.87Å; L26-L65 HydrophobicContact CD2-CG 4.39Å; L26-L75 HydrophobicContact CD2-CD1 3.82Å
27I94.7Very high92.3Very high18 Ų1864 Ų649%0.09232%0.319CS..Hα-helixtrans-59-47.6177.7-70.9166.9000110.8V23 F24 Q29 A30 V31 V48 L51 L61V23-I27 HydrophobicContact CG1-CD1 4.28Å; V23-I27 WeakPolarHBondContact O-CG1 3.46Å; V23-I27 PolarHBondContact O-N 2.71Å; F24-I27 WeakPolarHBondContact O-CB 3.45Å; F24-I27 PolarHBondContact O-N 3.02Å; I27-Q29 VanDerWaalsContact C-N 3.35Å; I27-Q29 PolarHBondContact O-N 3.34Å; I27-A30 PolarHBondContact O-N 3.32Å; I27-A30 VanDerWaalsContact O-N 3.15Å; I27-V31 HydrophobicContact CG2-CG2 4.27Å; I27-V31 WeakPolarHBondContact O-CG2 3.44Å; I27-V31 PolarHBondContact O-N 3.07Å; I27-V48 HydrophobicContact CD1-CG1 4.25Å; I27-V48 HydrophobicContact CG1-CG1 4.31Å; I27-V48 HydrophobicContact CG2-CB 3.74Å; I27-V48 HydrophobicContact CG2-CG1 4.07Å; I27-V48 HydrophobicContact CG2-CG2 4.04Å; I27-L51 HydrophobicContact CD1-CD1 4.1Å; I27-L51 HydrophobicContact CD1-CG 4.06Å; I27-L51 HydrophobicContact CG1-CD1 3.51Å; I27-L51 HydrophobicContact CG1-CG 3.78Å; I27-L61 HydrophobicContact CD1-CD2 3.44Å; I27-L61 VanDerWaalsContact CD1-CD2 3.44Å
28Q93.2Very high92.1Very high104 Ų10463.5 Ų63.549%0.48631%0.305SS..Hα-helixtrans-57.6-45177.2-69.5-179.5-34.600112.4F24 S25 L26 T32F24-Q28 HydrophobicContact CE1-CG 4.34Å; F24-Q28 VanDerWaalsContact CE1-NE2 3.28Å; F24-Q28 PolarHBondContact O-N 3.19Å; F24-Q28 VanDerWaalsContact O-N 3.09Å; S25-Q28 PolarHBondContact O-N 3.11Å; L26-Q28 PolarHBondContact O-N 3.05Å; Q28-T32 WeakPolarHBondContact O-CB 3.3Å; Q28-T32 PolarHBondContact O-N 2.81Å; Q28-T32 PolarHBondContact O-OG1 3.14Å
29Q93.7Very high91.8Very high69 Ų6963 Ų6332%0.32232%0.315SS..Hα-helixtrans-67.7-36.3176.3-68.1-16929.400112.7V14 S25 L26 I27 R33V14-Q29 HydrophobicContact CG1-CB 3.81Å; S25-Q29 WeakPolarHBondContact O-CG 3.48Å; S25-Q29 PolarHBondContact O-N 2.68Å; S25-Q29 VanDerWaalsContact O-N 3.13Å; L26-Q29 PolarHBondContact O-N 2.86Å; I27-Q29 VanDerWaalsContact C-N 3.35Å; I27-Q29 PolarHBondContact O-N 3.34Å; Q29-R33 WeakPolarHBondContact O-CB 3.37Å; Q29-R33 WeakPolarHBondContact O-CD 3.28Å; Q29-R33 VanDerWaalsContact O-CG 3.27Å; Q29-R33 WeakPolarHBondContact O-CG 3.46Å; Q29-R33 PolarHBondContact O-N 2.94Å; Q29-R33 VanDerWaalsContact O-N 3.13Å
30A94.7Very high91.2Very high1 Ų165.8 Ų65.81%0.00833%0.327CS..Hα-helixtrans-66.9-47.6178.100000111.4V5 F7 V14 L26 I27 R33 Y34V5-A30 HydrophobicContact CB-CB 3.98Å; V5-A30 HydrophobicContact CG1-CB 4.04Å; V5-A30 HydrophobicContact CG2-CB 3.88Å; F7-A30 HydrophobicContact CE2-CB 3.89Å; F7-A30 HydrophobicContact CZ-CB 3.87Å; V14-A30 HydrophobicContact CG2-CB 4.1Å; L26-A30 VanDerWaalsContact O-CB 3.25Å; L26-A30 WeakPolarHBondContact O-CB 3.4Å; L26-A30 PolarHBondContact O-N 3.27Å; I27-A30 PolarHBondContact O-N 3.32Å; I27-A30 VanDerWaalsContact O-N 3.15Å; A30-R33 PolarHBondContact O-N 3.31Å; A30-Y34 WeakPolarHBondContact O-CB 3.31Å; A30-Y34 PolarHBondContact O-N 2.88Å
31V92.9Very high90.5Very high16 Ų1662.3 Ų62.310%0.09732%0.323CS..Hα-helixtrans-62.7-43.6176173.20000111.3F7 I27 R33 Y34 R35 I46 V48F7-V31 HydrophobicContact CE1-CG2 4.21Å; F7-V31 HydrophobicContact CZ-CG2 4.15Å; I27-V31 HydrophobicContact CG2-CG2 4.27Å; I27-V31 WeakPolarHBondContact O-CG2 3.44Å; I27-V31 PolarHBondContact O-N 3.07Å; V31-R33 VanDerWaalsContact C-N 3.26Å; V31-R33 PolarHBondContact O-N 2.7Å; V31-Y34 PolarHBondContact O-N 2.96Å; V31-Y34 VanDerWaalsContact O-N 3.12Å; V31-R35 PolarHBondContact O-N 2.8Å; V31-I46 HydrophobicContact CG1-CB 4.28Å; V31-I46 HydrophobicContact CG1-CG2 4.38Å; V31-I46 HydrophobicContact CG2-CG2 4.36Å; V31-V48 HydrophobicContact CG2-CG2 3.5Å; V31-V48 VanDerWaalsContact CG2-CG2 3.5Å
32T90.7Very high89.7Confident75 Ų7565.8 Ų65.846%0.4635%0.348SS..Hα-helixtrans-58.2-38.7176.8-60.30000112Q28 K36Q28-T32 WeakPolarHBondContact O-CB 3.3Å; Q28-T32 PolarHBondContact O-N 2.81Å; Q28-T32 PolarHBondContact O-OG1 3.14Å; T32-K36 WeakPolarHBondContact O-CG 3.28Å
33R92.3Very high88.9Confident103 Ų10368.5 Ų68.539%0.38937%0.367SS..Hα-helixtrans-78.8-32.1176.3-70.5166.5-175.3-108.8-13112.4V12 V13 P15 Q29 A30 V31 K36 A37V12-R33 HydrophobicContact CG1-CB 3.41Å; V12-R33 VanDerWaalsContact CG1-CB 3.41Å; V12-R33 HydrophobicContact CG1-CG 4.24Å; V12-R33 HydrophobicContact CG2-CB 4.47Å; V13-R33 PolarHBondContact O-NH1 2.87Å; P15-R33 VanDerWaalsContact CD-CZ 3.43Å; P15-R33 VanDerWaalsContact CD-NH2 3.32Å; Q29-R33 WeakPolarHBondContact O-CB 3.37Å; Q29-R33 WeakPolarHBondContact O-CD 3.28Å; Q29-R33 VanDerWaalsContact O-CG 3.27Å; Q29-R33 WeakPolarHBondContact O-CG 3.46Å; Q29-R33 PolarHBondContact O-N 2.94Å; Q29-R33 VanDerWaalsContact O-N 3.13Å; A30-R33 PolarHBondContact O-N 3.31Å; V31-R33 VanDerWaalsContact C-N 3.26Å; V31-R33 PolarHBondContact O-N 2.7Å; R33-K36 PolarHBondContact O-N 2.8Å; R33-A37 VanDerWaalsContact O-CB 3.29Å; R33-A37 WeakPolarHBondContact O-CB 3.4Å; R33-A37 PolarHBondContact O-N 3.39Å
34Y93.1Very high88.4Confident11 Ų1169.2 Ų69.24%0.04337%0.37CS..Hα-helixtrans-64.4-49.5175.3-178.1-121.7000111.4F7 T10 A30 V31 K36 A37 V38 I46 F79 E81F7-Y34 HydrophobicContact CB-CD1 4.43Å; F7-Y34 HydrophobicContact CB-CD2 3.56Å; F7-Y34 HydrophobicContact CB-CE1 4.3Å; F7-Y34 HydrophobicContact CB-CE2 3.38Å; F7-Y34 HydrophobicContact CB-CG 4.11Å; F7-Y34 AromaticContact CD1-CD1 3.77Å; F7-Y34 HydrophobicContact CD1-CD1 3.77Å; F7-Y34 HydrophobicContact CD1-CD2 4.21Å; F7-Y34 HydrophobicContact CD1-CE1 4.09Å; F7-Y34 HydrophobicContact CD1-CE2 4.48Å; F7-Y34 AromaticContact CD1-CG 3.86Å; F7-Y34 HydrophobicContact CD1-CG 3.86Å; F7-Y34 AromaticContact CD2-CD2 3.79Å; F7-Y34 HydrophobicContact CD2-CD2 3.79Å; F7-Y34 HydrophobicContact CD2-CE2 4.5Å; F7-Y34 AromaticContact CD2-CG 3.84Å; F7-Y34 HydrophobicContact CD2-CG 3.84Å; F7-Y34 HydrophobicContact CE1-CD1 4.12Å; F7-Y34 HydrophobicContact CE1-CG 4.21Å; F7-Y34 HydrophobicContact CE2-CG 4.19Å; F7-Y34 HydrophobicContact CG-CD1 4.02Å; F7-Y34 AromaticContact CG-CD2 3.6Å; F7-Y34 HydrophobicContact CG-CD2 3.6Å; F7-Y34 HydrophobicContact CG-CE1 4.33Å; F7-Y34 AromaticContact CG-CE2 3.92Å; F7-Y34 HydrophobicContact CG-CE2 3.92Å; F7-Y34 AromaticContact CG-CG 3.67Å; F7-Y34 HydrophobicContact CG-CG 3.67Å; F7-Y34 HydrophobicContact CZ-CG 4.37Å; T10-Y34 HydrophobicContact CG2-CD2 3.75Å; T10-Y34 HydrophobicContact CG2-CE2 3.79Å; A30-Y34 WeakPolarHBondContact O-CB 3.31Å; A30-Y34 PolarHBondContact O-N 2.88Å; V31-Y34 PolarHBondContact O-N 2.96Å; V31-Y34 VanDerWaalsContact O-N 3.12Å; Y34-K36 VanDerWaalsContact C-N 3.29Å; Y34-K36 PolarHBondContact O-N 2.81Å; Y34-A37 PolarHBondContact O-N 3.43Å; Y34-V38 HydrophobicContact CD2-CG2 3.73Å; Y34-V38 HydrophobicContact CE1-CG2 4.36Å; Y34-V38 HydrophobicContact CE2-CG2 3.31Å; Y34-V38 HydrophobicContact CG-CG2 4.4Å; Y34-V38 WeakPolarHBondContact O-CG2 3.43Å; Y34-V38 PolarHBondContact O-N 3.23Å; Y34-I46 HydrophobicContact CD1-CD1 3.62Å; Y34-I46 HydrophobicContact CD1-CG1 4.06Å; Y34-I46 HydrophobicContact CD1-CG2 4.34Å; Y34-I46 HydrophobicContact CE1-CD1 3.92Å; Y34-I46 HydrophobicContact CE1-CG1 4Å; Y34-F79 HydrophobicContact CE1-CE2 4.05Å; Y34-E81 VanDerWaalsContact CE1-OE2 3.3Å; Y34-E81 WeakPolarHBondContact CE1-OE2 3.31Å; Y34-E81 PolarHBondContact OH-OE2 3.21Å
35R89.4Confident87.9Confident80 Ų8070.2 Ų70.230%0.30237%0.371SS..Hα-helixtrans-52.2-47.1173.4-69.5-175.1-167-165.15.1111.6V31 A37 V38 A39 P42 Y44 I46V31-R35 PolarHBondContact O-N 2.8Å; R35-A37 VanDerWaalsContact C-N 3.32Å; R35-A37 PolarHBondContact O-N 2.71Å; R35-V38 PolarHBondContact O-N 3.16Å; R35-A39 PolarHBondContact O-N 2.77Å; R35-A39 VanDerWaalsContact O-N 3.12Å; R35-P42 PolarHBondContact NH1-O 2.86Å; R35-Y44 PolarHBondContact NE-O 3.03Å; R35-Y44 VanDerWaalsContact NE-O 3.16Å; R35-Y44 PolarHBondContact NH1-O 2.87Å; R35-I46 HydrophobicContact CG-CD1 3.39Å
36K87.9Confident87.7Confident172 Ų17268.9 Ų68.975%0.74836%0.36SS*.Hα-helixtrans-66.3-26.9176.5-69.5178.9-179.1-173.60114.4T32 R33 Y34T32-K36 WeakPolarHBondContact O-CG 3.28Å; R33-K36 PolarHBondContact O-N 2.8Å; Y34-K36 VanDerWaalsContact C-N 3.29Å; Y34-K36 PolarHBondContact O-N 2.81Å
37A88.1Confident87.5Confident66 Ų6674.1 Ų74.155%0.54539%0.385SS..Hα-helixtrans-85.9-27.7179.900000113.6T10 R33 Y34 R35T10-A37 HydrophobicContact CG2-CB 4.38Å; R33-A37 VanDerWaalsContact O-CB 3.29Å; R33-A37 WeakPolarHBondContact O-CB 3.4Å; R33-A37 PolarHBondContact O-N 3.39Å; Y34-A37 PolarHBondContact O-N 3.43Å; R35-A37 VanDerWaalsContact C-N 3.32Å; R35-A37 PolarHBondContact O-N 2.71Å
38V85.9Confident87.4Confident48 Ų4874.4 Ų74.429%0.29139%0.387SS..Hα-helixtrans-91.8-10176.9-170.70000111.9Y34 R35 K40Y34-V38 HydrophobicContact CD2-CG2 3.73Å; Y34-V38 HydrophobicContact CE1-CG2 4.36Å; Y34-V38 HydrophobicContact CE2-CG2 3.31Å; Y34-V38 HydrophobicContact CG-CG2 4.4Å; Y34-V38 WeakPolarHBondContact O-CG2 3.43Å; Y34-V38 PolarHBondContact O-N 3.23Å; R35-V38 PolarHBondContact O-N 3.16Å; V38-K40 VanDerWaalsContact C-N 3.25Å; V38-K40 HydrophobicContact CG1-CD 3.91Å; V38-K40 HydrophobicContact CG1-CG 4.02Å; V38-K40 PolarHBondContact O-N 3.04Å
39A82.5Confident87.3Confident94 Ų9473.3 Ų73.378%0.77738%0.382SS*.THydrogen-bonded Turntrans57.432.3174.900000114.7R35R35-A39 PolarHBondContact O-N 2.77Å; R35-A39 VanDerWaalsContact O-N 3.12Å
40K78.1Confident87.2Confident58 Ų5874.4 Ų74.425%0.25238%0.383SS..  trans-87.9162.4170.2-66175.3177.7175.50110.6V38 Y44 E81V38-K40 VanDerWaalsContact C-N 3.25Å; V38-K40 HydrophobicContact CG1-CD 3.91Å; V38-K40 HydrophobicContact CG1-CG 4.02Å; V38-K40 PolarHBondContact O-N 3.04Å; K40-Y44 HydrophobicContact CB-CD1 3.91Å; K40-Y44 HydrophobicContact CB-CD2 4.13Å; K40-Y44 HydrophobicContact CB-CG 3.67Å; K40-Y44 HydrophobicContact CD-CD1 3.6Å; K40-Y44 HydrophobicContact CD-CD2 3.67Å; K40-Y44 HydrophobicContact CD-CE1 3.41Å; K40-Y44 VanDerWaalsContact CD-CE1 3.41Å; K40-Y44 HydrophobicContact CD-CE2 3.47Å; K40-Y44 VanDerWaalsContact CD-CE2 3.47Å; K40-Y44 HydrophobicContact CD-CG 3.74Å; K40-Y44 HydrophobicContact CG-CD1 4.39Å; K40-Y44 HydrophobicContact CG-CD2 4.45Å; K40-Y44 HydrophobicContact CG-CG 4.33Å; K40-Y44 PolarHBondContact NZ-OH 2.77Å; K40-E81 IonicContact NZ-OE1 2.78Å; K40-E81 PolarHBondContact NZ-OE1 3.26Å; K40-E81 VanDerWaalsContact NZ-OE1 3.1Å
41D77.3Confident87.3Confident121 Ų12174.4 Ų74.465%0.64738%0.383SS*.  trans-57.2159.1-174.9-63.1-80000114.8N43 Y44D41-N43 PolarHBondContact O-N 3.48Å; D41-Y44 WeakPolarHBondContact O-CB 3.34Å; D41-Y44 PolarHBondContact O-N 2.85Å
42P76.2Confident87.3Confident110 Ų11075.6 Ų75.671%0.71439%0.388SS*.THydrogen-bonded Turntrans-54.7-34.9174.7-2635.4000113.4R35 Y44R35-P42 PolarHBondContact NH1-O 2.86Å; P42-Y44 PolarHBondContact O-N 2.85Å
43N77.7Confident87.4Confident148 Ų14873.9 Ų73.979%0.79137%0.374SS*.THydrogen-bonded Turntrans-72.7-8.4179.3-63.512000113.2D41 W45D41-N43 PolarHBondContact O-N 3.48Å; N43-W45 PolarHBondContact O-N 3.01Å; N43-W45 VanDerWaalsContact O-N 3.13Å
44Y83.7Confident87Confident16 Ų1672.4 Ų72.46%0.06339%0.391CS..  trans-66111-177.7-172.3-110.3000111.6R35 K40 D41 P42 I46 E81 Q82R35-Y44 PolarHBondContact NE-O 3.03Å; R35-Y44 VanDerWaalsContact NE-O 3.16Å; R35-Y44 PolarHBondContact NH1-O 2.87Å; K40-Y44 HydrophobicContact CB-CD1 3.91Å; K40-Y44 HydrophobicContact CB-CD2 4.13Å; K40-Y44 HydrophobicContact CB-CG 3.67Å; K40-Y44 HydrophobicContact CD-CD1 3.6Å; K40-Y44 HydrophobicContact CD-CD2 3.67Å; K40-Y44 HydrophobicContact CD-CE1 3.41Å; K40-Y44 VanDerWaalsContact CD-CE1 3.41Å; K40-Y44 HydrophobicContact CD-CE2 3.47Å; K40-Y44 VanDerWaalsContact CD-CE2 3.47Å; K40-Y44 HydrophobicContact CD-CG 3.74Å; K40-Y44 HydrophobicContact CG-CD1 4.39Å; K40-Y44 HydrophobicContact CG-CD2 4.45Å; K40-Y44 HydrophobicContact CG-CG 4.33Å; K40-Y44 PolarHBondContact NZ-OH 2.77Å; D41-Y44 WeakPolarHBondContact O-CB 3.34Å; D41-Y44 PolarHBondContact O-N 2.85Å; P42-Y44 PolarHBondContact O-N 2.85Å; Y44-I46 HydrophobicContact CD1-CD1 3.53Å; Y44-I46 HydrophobicContact CD1-CG1 3.95Å; Y44-I46 HydrophobicContact CE1-CD1 3.63Å; Y44-I46 HydrophobicContact CE1-CG1 3.62Å; Y44-E81 HydrophobicContact CE1-CB 4.22Å; Y44-E81 VanDerWaalsContact OH-CB 3.25Å; Y44-E81 WeakPolarHBondContact OH-CB 3.49Å; Y44-E81 WeakPolarHBondContact OH-CG 3.11Å; Y44-E81 PolarHBondContact OH-OE1 3.25Å; Y44-Q82 HydrophobicContact CD2-CB 4Å; Y44-Q82 HydrophobicContact CE2-CB 3.52Å; Y44-Q82 HydrophobicContact CE2-CG 4.22Å; Y44-Q82 WeakPolarHBondContact CE2-O 3.25Å; Y44-Q82 VanDerWaalsContact CZ-O 3.27Å; Y44-Q82 PolarHBondContact OH-O 2.98Å
45W84.6Confident86.6Confident122 Ų12278.6 Ų78.646%0.46243%0.425SS..  trans-85.1140.4-178.171.9-104.4000112.4N43 D80 Q82N43-W45 PolarHBondContact O-N 3.01Å; N43-W45 VanDerWaalsContact O-N 3.13Å; W45-D80 HydrophobicContact CZ3-CB 4.2Å; W45-Q82 VanDerWaalsContact CD1-CD 3.49Å; W45-Q82 HydrophobicContact CD2-CB 3.75Å; W45-Q82 HydrophobicContact CE3-CB 4.48Å; W45-Q82 HydrophobicContact CG-CB 3.84Å; W45-Q82 HydrophobicContact CG-CG 4.45Å; W45-Q82 HydrophobicContact CZ2-CB 4.07Å; W45-Q82 HydrophobicContact CZ2-CG 4.46Å; W45-Q82 WeakPolarHBondContact O-CB 3.34Å; W45-Q82 PolarHBondContact O-N 3.13Å
46I90Very high86.4Confident14 Ų1477 Ų777%0.07243%0.433CS..EExtended strand (participates in β ladder)trans-142128.7175.4-68.3130.8000105.9V31 Y34 R35 Y44 V48 F79 D80 E81V31-I46 HydrophobicContact CG1-CB 4.28Å; V31-I46 HydrophobicContact CG1-CG2 4.38Å; V31-I46 HydrophobicContact CG2-CG2 4.36Å; Y34-I46 HydrophobicContact CD1-CD1 3.62Å; Y34-I46 HydrophobicContact CD1-CG1 4.06Å; Y34-I46 HydrophobicContact CD1-CG2 4.34Å; Y34-I46 HydrophobicContact CE1-CD1 3.92Å; Y34-I46 HydrophobicContact CE1-CG1 4Å; R35-I46 HydrophobicContact CG-CD1 3.39Å; Y44-I46 HydrophobicContact CD1-CD1 3.53Å; Y44-I46 HydrophobicContact CD1-CG1 3.95Å; Y44-I46 HydrophobicContact CE1-CD1 3.63Å; Y44-I46 HydrophobicContact CE1-CG1 3.62Å; I46-V48 HydrophobicContact CG2-CG2 4.46Å; I46-F79 HydrophobicContact CG2-CD2 4.07Å; I46-D80 WeakPolarHBondContact CA-O 3.36Å; I46-E81 HydrophobicContact CG1-CB 3.89Å
47Q90.1Very high86.5Confident110 Ų11070.2 Ų70.251%0.51441%0.413SS..EExtended strand (participates in β ladder)trans-118.3113.9177.7176.9170.4-14.500109.1F79 D80Q47-F79 CarbonylContact O-C 3.56Å; Q47-F79 WeakPolarHBondContact O-CA 3.44Å; Q47-F79 WeakPolarHBondContact O-CB 3.5Å; Q47-D80 PolarHBondContact N-O 3.1Å; Q47-D80 PolarHBondContact O-N 2.95Å
48V93Very high86.7Confident24 Ų2471.9 Ų71.915%0.14541%0.411CS..EExtended strand (participates in β ladder)trans-89.3115.1173.71800000108.2F7 I27 V31 I46 A77 F79F7-V48 HydrophobicContact CE1-CG2 3.77Å; F7-V48 HydrophobicContact CZ-CG2 4.39Å; I27-V48 HydrophobicContact CD1-CG1 4.25Å; I27-V48 HydrophobicContact CG1-CG1 4.31Å; I27-V48 HydrophobicContact CG2-CB 3.74Å; I27-V48 HydrophobicContact CG2-CG1 4.07Å; I27-V48 HydrophobicContact CG2-CG2 4.04Å; V31-V48 HydrophobicContact CG2-CG2 3.5Å; V31-V48 VanDerWaalsContact CG2-CG2 3.5Å; I46-V48 HydrophobicContact CG2-CG2 4.46Å; V48-A77 HydrophobicContact CG1-CB 4.34Å; V48-F79 HydrophobicContact CB-CB 4.42Å; V48-F79 HydrophobicContact CG2-CB 3.98Å
49H91.3Very high87.1Confident82 Ų8269.8 Ų69.838%0.3840%0.398SS..EExtended strand (participates in β ladder)trans-73.6-38.6178.3-67-63000112.2V78 D80H49-V78 HydrophobicContact CB-CG1 4.44Å; H49-V78 PolarHBondContact N-O 2.89Å; H49-D80 IonicContact CD2-OD2 3.78Å; H49-D80 IonicContact CE1-OD2 3.12Å; H49-D80 VanDerWaalsContact NE2-CG 3.3Å; H49-D80 IonicContact NE2-OD1 2.88Å; H49-D80 IonicContact NE2-OD2 2.66Å; H49-D80 PolarHBondContact NE2-OD2 3.23Å
50R92.6Very high87.7Confident92 Ų9270.7 Ų70.735%0.34739%0.39SS..EExtended strand (participates in β ladder)trans-167.3164.7176.557.7-173.1-173.4-88.6-10.6111.8E52 I58 V78R50-E52 HydrophobicContact CG-CG 4.41Å; R50-E52 IonicContact CZ-OE1 3.19Å; R50-E52 IonicContact NE-OE1 3.87Å; R50-E52 PolarHBondContact NE-OE1 2.99Å; R50-E52 IonicContact NH2-OE1 2.96Å; R50-E52 PolarHBondContact NH2-OE1 2.83Å; R50-I58 HydrophobicContact CB-CG2 4.28Å; R50-V78 HydrophobicContact CG-CB 4.02Å; R50-V78 HydrophobicContact CG-CG2 4.22Å; R50-V78 PolarHBondContact N-O 3.15Å; R50-V78 PolarHBondContact O-N 3.14Å
51L95Very high88.4Confident1 Ų171.6 Ų71.61%0.00540%0.397CS..EExtended strand (participates in β ladder)trans-100.3143.1163.5-71.2171.7000109.7V5 V23 L26 I27 L59 L75 V76 A77V5-L51 HydrophobicContact CG1-CD2 3.65Å; V5-L51 HydrophobicContact CG2-CD2 4.37Å; V23-L51 HydrophobicContact CG1-CD1 4.05Å; L26-L51 HydrophobicContact CD2-CD1 3.78Å; L26-L51 HydrophobicContact CG-CD1 4.14Å; I27-L51 HydrophobicContact CD1-CD1 4.1Å; I27-L51 HydrophobicContact CD1-CG 4.06Å; I27-L51 HydrophobicContact CG1-CD1 3.51Å; I27-L51 HydrophobicContact CG1-CG 3.78Å; L51-L59 HydrophobicContact CB-CD1 3.98Å; L51-L59 WeakPolarHBondContact O-CD1 3.49Å; L51-L59 PolarHBondContact O-N 3Å; L51-L75 HydrophobicContact CD1-CD1 4.07Å; L51-L75 HydrophobicContact CD2-CB 4.3Å; L51-V76 WeakPolarHBondContact CA-O 3.26Å; L51-A77 HydrophobicContact CD2-CB 4.14Å
52E94.4Very high89.2Confident41 Ų4171.2 Ų71.219%0.19240%0.395CS..EExtended strand (participates in β ladder)trans-125.6142.1176.1-65.8179.7174.900109.8R50 G57 I58 L75 V76 V78R50-E52 HydrophobicContact CG-CG 4.41Å; R50-E52 IonicContact CZ-OE1 3.19Å; R50-E52 IonicContact NE-OE1 3.87Å; R50-E52 PolarHBondContact NE-OE1 2.99Å; R50-E52 IonicContact NH2-OE1 2.96Å; R50-E52 PolarHBondContact NH2-OE1 2.83Å; E52-G57 CarbonylContact C-O 3.59Å; E52-G57 WeakPolarHBondContact CA-O 3.36Å; E52-I58 HydrophobicContact CG-CG1 4.02Å; E52-L75 CarbonylContact O-C 3.48Å; E52-L75 WeakPolarHBondContact O-CA 3.31Å; E52-V76 PolarHBondContact N-O 3.44Å; E52-V76 PolarHBondContact O-N 3.16Å; E52-V78 HydrophobicContact CG-CG2 4.08Å; E52-V78 WeakPolarHBondContact OE1-CG2 3.45Å
53H92.1Very high90Very high39 Ų3968.6 Ų68.618%0.18138%0.375CS..EExtended strand (participates in β ladder)trans-70.2162.6168.5-80.998.8000111.5D55 G56 G57 L59 V68 L75H53-D55 WeakPolarHBondContact CB-OD1 2.99Å; H53-D55 PolarHBondContact O-N 2.85Å; H53-G56 PolarHBondContact O-N 3.12Å; H53-G57 PolarHBondContact N-O 3.39Å; H53-G57 PolarHBondContact ND1-O 3.29Å; H53-L59 WeakPolarHBondContact ND1-CD1 3.5Å; H53-V68 PolarHBondContact CE1-O 2.84Å; H53-V68 PolarHBondContact NE2-O 3.31Å; H53-L75 WeakPolarHBondContact CD2-CD2 3.41Å; H53-L75 WeakPolarHBondContact NE2-CD2 3.3Å
54G83.2Confident90.8Very high72 Ų7265 Ų6574%0.74236%0.355SS*.THydrogen-bonded Turntrans-64.1-3.8178.300000115.9
55D85.8Confident91.3Very high140 Ų14064.3 Ų64.375%0.74935%0.352SS*.THydrogen-bonded Turntrans-105.6-6.8172.767.3-11.5000113.8H53 G57H53-D55 WeakPolarHBondContact CB-OD1 2.99Å; H53-D55 PolarHBondContact O-N 2.85Å; D55-G57 PolarHBondContact OD1-N 3.31Å
56G84.5Confident91.7Very high46 Ų4661.2 Ų61.247%0.47435%0.349SS..SBendtrans1013.5-176.800000115.6H53 I58H53-G56 PolarHBondContact O-N 3.12Å; G56-I58 PolarHBondContact O-N 2.95Å
57G90.5Very high91.9Very high31 Ų3166.2 Ų66.232%0.3238%0.376SS..  trans-70.3113174.900000112.8E52 H53 D55E52-G57 CarbonylContact C-O 3.59Å; E52-G57 WeakPolarHBondContact CA-O 3.36Å; H53-G57 PolarHBondContact N-O 3.39Å; H53-G57 PolarHBondContact ND1-O 3.29Å; D55-G57 PolarHBondContact OD1-N 3.31Å
58I93Very high92Very high100 Ų10063.2 Ų63.251%0.51337%0.365SS..EExtended strand (participates in β ladder)trans-67.1140.4174.3-61.7167.8000109.8R50 E52 G56R50-I58 HydrophobicContact CB-CG2 4.28Å; E52-I58 HydrophobicContact CG-CG1 4.02Å; G56-I58 PolarHBondContact O-N 2.95Å
59L93.7Very high91.9Very high4 Ų462.7 Ų62.72%0.02136%0.363CS..EExtended strand (participates in β ladder)trans-101.8132.4169.7-59.484.4000109.6V23 L51 H53 V68 L75V23-L59 HydrophobicContact CG1-CB 4Å; V23-L59 HydrophobicContact CG2-CB 4.2Å; V23-L59 HydrophobicContact CG2-CD2 4.1Å; L51-L59 HydrophobicContact CB-CD1 3.98Å; L51-L59 WeakPolarHBondContact O-CD1 3.49Å; L51-L59 PolarHBondContact O-N 3Å; H53-L59 WeakPolarHBondContact ND1-CD1 3.5Å; L59-V68 HydrophobicContact CD2-CB 4.45Å; L59-V68 HydrophobicContact CD2-CG2 3.85Å; L59-L75 HydrophobicContact CD1-CD1 4.4Å; L59-L75 HydrophobicContact CD1-CD2 4.12Å; L59-L75 HydrophobicContact CD2-CD1 3.91Å; L59-L75 HydrophobicContact CD2-CD2 4.41Å
60D94.5Very high92Very high114 Ų11464.5 Ų64.561%0.6138%0.376SS*.PPolyproline II helixtrans-79.4149.7175.8-80.5-43.4000111.1V23 D62 D63V23-D60 VanDerWaalsContact CB-O 3.26Å; V23-D60 WeakPolarHBondContact CB-O 3.4Å; D60-D62 VanDerWaalsContact C-N 3.25Å; D60-D62 PolarHBondContact O-N 2.99Å; D60-D63 PolarHBondContact N-OD2 2.83Å; D60-D63 PolarHBondContact O-N 2.85Å
61L92.3Very high92Very high76 Ų7663.1 Ų63.140%0.39838%0.375SS..THydrogen-bonded Turntrans-65.9-28.3-170.3-63.7177.6000113.5F24 I27F24-L61 HydrophobicContact CB-CB 4.39Å; F24-L61 VanDerWaalsContact CB-O 3.31Å; F24-L61 WeakPolarHBondContact CB-O 3.34Å; F24-L61 PolarHBondContact N-O 2.9Å; I27-L61 HydrophobicContact CD1-CD2 3.44Å; I27-L61 VanDerWaalsContact CD1-CD2 3.44Å
62D94.2Very high91.8Very high113 Ų11369.1 Ų69.160%0.60440%0.401SS*.THydrogen-bonded Turntrans-86.4-12.8-176.9-81.4-61.5000114.5K22 D60K22-D62 WeakPolarHBondContact CE-O 3.23Å; K22-D62 IonicContact NZ-OD1 2.66Å; K22-D62 PolarHBondContact NZ-OD1 3.03Å; D60-D62 VanDerWaalsContact C-N 3.25Å; D60-D62 PolarHBondContact O-N 2.99Å
63D94.6Very high91.8Very high56 Ų5669.9 Ų69.930%0.29941%0.406SS..SBendtrans-63.9146.5-178.2-70.1-29.3000112.2K22 V23 D60 V68K22-D63 CarbonylContact C-O 3.59Å; K22-D63 VanDerWaalsContact CA-O 3.23Å; K22-D63 WeakPolarHBondContact CA-O 3.09Å; V23-D63 HydrophobicContact CG2-CB 3.94Å; V23-D63 PolarHBondContact N-O 2.96Å; D60-D63 PolarHBondContact N-OD2 2.83Å; D60-D63 PolarHBondContact O-N 2.85Å; D63-V68 HydrophobicContact CB-CG1 3.89Å; D63-V68 HydrophobicContact CB-CG2 4.11Å
64I94.4Very high91.9Very high73 Ų7375.6 Ų75.637%0.37443%0.427SS..BIsolated β-bridgetrans-81.6125.3171.8-49.8-179.5000108.1C66 D67I64-C66 VanDerWaalsContact C-N 3.28Å; I64-C66 VanDerWaalsContact CG2-SG 3.58Å; I64-C66 PolarHBondContact O-N 2.83Å; I64-C66 VanDerWaalsContact O-N 3.13Å; I64-D67 WeakPolarHBondContact O-CB 3.38Å; I64-D67 PolarHBondContact O-N 2.84Å
65L93.8Very high92.5Very high0 Ų072.2 Ų72.20%039%0.391CS..Hα-helixtrans-60-32.5-167.2-174.666000114.3M1 V3 C16 G19 M21 V23 L26 D67 V68 A69M1-L65 HydrophobicContact CE-CD2 4.17Å; M1-L65 HydrophobicContact CE-CG 3.82Å; M1-L65 HydrophobicContact SD-CD2 3.94Å; M1-L65 HydrophobicContact SD-CG 4.01Å; V3-L65 HydrophobicContact CG1-CD2 4.25Å; V3-L65 HydrophobicContact CG2-CD2 4.44Å; C16-L65 HydrophobicContact CB-CD2 3.72Å; C16-L65 WeakPolarHBondContact SG-CD2 3.34Å; G19-L65 PolarHBondContact O-N 3.25Å; M21-L65 HydrophobicContact CG-CB 4.35Å; M21-L65 HydrophobicContact CG-CD2 4.19Å; M21-L65 VanDerWaalsContact O-CB 3.29Å; M21-L65 WeakPolarHBondContact O-CB 3.12Å; M21-L65 PolarHBondContact O-N 3.33Å; M21-L65 HydrophobicContact SD-CD2 4.4Å; V23-L65 HydrophobicContact CG2-CD1 4.38Å; L26-L65 HydrophobicContact CB-CD2 4.45Å; L26-L65 HydrophobicContact CD2-CD1 3.61Å; L26-L65 HydrophobicContact CD2-CD2 3.87Å; L26-L65 HydrophobicContact CD2-CG 4.39Å; L65-D67 PolarHBondContact O-N 2.91Å; L65-V68 PolarHBondContact O-N 3.11Å; L65-A69 HydrophobicContact CD1-CB 3.9Å; L65-A69 PolarHBondContact O-N 3.4Å
66C92.9Very high92.9Very high58 Ų5868.3 Ų68.339%0.39237%0.372SS..Hα-helixtrans-68.8-17.2175.955.60000114.9G19 I64G19-C66 PolarHBondContact O-N 2.82Å; G19-C66 VanDerWaalsContact O-N 3.11Å; I64-C66 VanDerWaalsContact C-N 3.28Å; I64-C66 VanDerWaalsContact CG2-SG 3.58Å; I64-C66 PolarHBondContact O-N 2.83Å; I64-C66 VanDerWaalsContact O-N 3.13Å
67D93.6Very high93.4Very high118 Ų11866.4 Ų66.463%0.63135%0.353SS*.Hα-helixtrans-91-15.8-177.8-56.9-8.8000111.2I64 L65I64-D67 WeakPolarHBondContact O-CB 3.38Å; I64-D67 PolarHBondContact O-N 2.84Å; L65-D67 PolarHBondContact O-N 2.91Å
68V91.9Very high93.6Very high48 Ų4866.9 Ų66.929%0.29135%0.349SS..Hα-helixtrans-124.1-15.5-173.6-64.90000115.2V23 H53 L59 D63 L65V23-V68 HydrophobicContact CG2-CG2 4.08Å; H53-V68 PolarHBondContact CE1-O 2.84Å; H53-V68 PolarHBondContact NE2-O 3.31Å; L59-V68 HydrophobicContact CD2-CB 4.45Å; L59-V68 HydrophobicContact CD2-CG2 3.85Å; D63-V68 HydrophobicContact CB-CG1 3.89Å; D63-V68 HydrophobicContact CB-CG2 4.11Å; L65-V68 PolarHBondContact O-N 3.11Å
69A92.4Very high93.6Very high13 Ų1364 Ų6411%0.10733%0.333CS..  trans-144.1157.9-178.900000113.1M1 L65M1-A69 HydrophobicContact CE-CB 4.18Å; M1-A69 WeakPolarHBondContact CE-O 3.42Å; L65-A69 HydrophobicContact CD1-CB 3.9Å; L65-A69 PolarHBondContact O-N 3.4Å
70D92.4Very high93.4Very high119 Ų11968 Ų6864%0.63635%0.354SS*.  trans-106.6165.6-171.9-131.8-29.2000113.8K72 D73D70-K72 PolarHBondContact O-N 2.69Å; D70-D73 VanDerWaalsContact CB-OD2 3.3Å; D70-D73 WeakPolarHBondContact CB-OD2 3.41Å; D70-D73 PolarHBondContact N-OD2 2.79Å; D70-D73 WeakPolarHBondContact O-CB 3.48Å; D70-D73 PolarHBondContact O-N 3.06Å
71D93.1Very high93Very high63 Ų6365.3 Ų65.334%0.33734%0.338SS..THydrogen-bonded Turntrans-71.8116.6179.5-17670.8000112.6M1 K2M1-D71 WeakPolarHBondContact CA-OD1 3.49Å; K2-D71 PolarHBondContact N-OD1 3.18Å
72K91.5Very high92.4Very high127 Ų12764.3 Ų64.355%0.55233%0.331SS*.THydrogen-bonded Turntrans88.812.7-173.9-52.9162.5-12956.80115.2K2 D70K2-K72 HydrophobicContact CG-CG 4.44Å; K2-K72 VanDerWaalsContact O-CA 3.25Å; K2-K72 WeakPolarHBondContact O-CA 3.44Å; K2-K72 PolarHBondContact O-N 3.37Å; D70-K72 PolarHBondContact O-N 2.69Å
73D93.7Very high91.1Very high57 Ų5765.6 Ų65.631%0.30534%0.338SS..  trans-61.4161.3179.2-93-11.7000114.9T4 D70T4-D73 PolarHBondContact N-O 3.48Å; D70-D73 VanDerWaalsContact CB-OD2 3.3Å; D70-D73 WeakPolarHBondContact CB-OD2 3.41Å; D70-D73 PolarHBondContact N-OD2 2.79Å; D70-D73 WeakPolarHBondContact O-CB 3.48Å; D70-D73 PolarHBondContact O-N 3.06Å
74R94Very high89.4Confident160 Ų16065.6 Ų65.660%0.60434%0.341SS*.EExtended strand (participates in β ladder)trans-119.1100.5-176.5-70.8-179.4171.8-170.1-2.4109.9T4T4-R74 WeakPolarHBondContact O-CA 3.45Å
75L95.2Very high87.3Confident0 Ų070.6 Ų70.60%036%0.363CS..EExtended strand (participates in β ladder)trans-94.1146.5174.6-51.1-174.2000109.4T4 V5 C6 L26 L51 E52 H53 L59T4-L75 PolarHBondContact O-N 3.02Å; V5-L75 CarbonylContact C-O 3.6Å; V5-L75 WeakPolarHBondContact CA-O 3.24Å; C6-L75 WeakPolarHBondContact CB-O 3.35Å; C6-L75 PolarHBondContact N-O 2.99Å; L26-L75 HydrophobicContact CD2-CD1 3.82Å; L51-L75 HydrophobicContact CD1-CD1 4.07Å; L51-L75 HydrophobicContact CD2-CB 4.3Å; E52-L75 CarbonylContact O-C 3.48Å; E52-L75 WeakPolarHBondContact O-CA 3.31Å; H53-L75 WeakPolarHBondContact CD2-CD2 3.41Å; H53-L75 WeakPolarHBondContact NE2-CD2 3.3Å; L59-L75 HydrophobicContact CD1-CD1 4.4Å; L59-L75 HydrophobicContact CD1-CD2 4.12Å; L59-L75 HydrophobicContact CD2-CD1 3.91Å; L59-L75 HydrophobicContact CD2-CD2 4.41Å
76V95.3Very high85.1Confident58 Ų5878.7 Ų78.735%0.35240%0.4SS..EExtended strand (participates in β ladder)trans-102.7129.1174-177.60000107.4L51 E52L51-V76 WeakPolarHBondContact CA-O 3.26Å; E52-V76 PolarHBondContact N-O 3.44Å; E52-V76 PolarHBondContact O-N 3.16Å
77A94.9Very high82.5Confident7 Ų779 Ų796%0.05841%0.413CS..EExtended strand (participates in β ladder)trans-83.4128.7168.700000109.1V5 C6 F7 V48 L51 F79V5-A77 HydrophobicContact CG1-CB 4.04Å; C6-A77 PolarHBondContact O-N 2.94Å; F7-A77 HydrophobicContact CD1-CB 3.84Å; F7-A77 HydrophobicContact CE1-CB 3.87Å; F7-A77 HydrophobicContact CG-CB 4.3Å; F7-A77 HydrophobicContact CZ-CB 4.35Å; V48-A77 HydrophobicContact CG1-CB 4.34Å; L51-A77 HydrophobicContact CD2-CB 4.14Å; A77-F79 HydrophobicContact CB-CD1 3.9Å; A77-F79 WeakPolarHBondContact O-CD1 3.38Å
78V93.3Very high79.8Confident40 Ų4076.5 Ų76.524%0.24242%0.415CS..EExtended strand (participates in β ladder)trans-93.3111160.1-179.90000105.9H49 R50 E52H49-V78 HydrophobicContact CB-CG1 4.44Å; H49-V78 PolarHBondContact N-O 2.89Å; R50-V78 HydrophobicContact CG-CB 4.02Å; R50-V78 HydrophobicContact CG-CG2 4.22Å; R50-V78 PolarHBondContact N-O 3.15Å; R50-V78 PolarHBondContact O-N 3.14Å; E52-V78 HydrophobicContact CG-CG2 4.08Å; E52-V78 WeakPolarHBondContact OE1-CG2 3.45Å
79F93Very high77.4Confident41 Ų4181.9 Ų81.918%0.1844%0.442CS..EExtended strand (participates in β ladder)trans-145147.5-17171-77.3000111.2F7 Y34 I46 Q47 V48 A77 E81F7-F79 HydrophobicContact CB-CE1 3.82Å; F7-F79 HydrophobicContact CB-CZ 3.87Å; F7-F79 AromaticContact CD1-CD1 3.84Å; F7-F79 HydrophobicContact CD1-CD1 3.84Å; F7-F79 HydrophobicContact CD1-CD2 4.22Å; F7-F79 AromaticContact CD1-CE1 3.98Å; F7-F79 HydrophobicContact CD1-CE1 3.98Å; F7-F79 HydrophobicContact CD1-CE2 4.32Å; F7-F79 AromaticContact CD1-CG 3.98Å; F7-F79 HydrophobicContact CD1-CG 3.98Å; F7-F79 HydrophobicContact CD1-CZ 4.21Å; F7-F79 HydrophobicContact CG-CE1 4.37Å; Y34-F79 HydrophobicContact CE1-CE2 4.05Å; I46-F79 HydrophobicContact CG2-CD2 4.07Å; Q47-F79 CarbonylContact O-C 3.56Å; Q47-F79 WeakPolarHBondContact O-CA 3.44Å; Q47-F79 WeakPolarHBondContact O-CB 3.5Å; V48-F79 HydrophobicContact CB-CB 4.42Å; V48-F79 HydrophobicContact CG2-CB 3.98Å; A77-F79 HydrophobicContact CB-CD1 3.9Å; A77-F79 WeakPolarHBondContact O-CD1 3.38Å; F79-E81 HydrophobicContact CD2-CB 4.09Å; F79-E81 HydrophobicContact CE2-CB 3.99Å; F79-E81 HydrophobicContact CE2-CG 4.07Å
80D90.6Very high75Confident86 Ų8684.7 Ų84.746%0.4647%0.473SS..EExtended strand (participates in β ladder)trans-97.4143.6160.3-61.2-26.8000107.9W45 I46 Q47 H49W45-D80 HydrophobicContact CZ3-CB 4.2Å; I46-D80 WeakPolarHBondContact CA-O 3.36Å; Q47-D80 PolarHBondContact N-O 3.1Å; Q47-D80 PolarHBondContact O-N 2.95Å; H49-D80 IonicContact CD2-OD2 3.78Å; H49-D80 IonicContact CE1-OD2 3.12Å; H49-D80 VanDerWaalsContact NE2-CG 3.3Å; H49-D80 IonicContact NE2-OD1 2.88Å; H49-D80 IonicContact NE2-OD2 2.66Å; H49-D80 PolarHBondContact NE2-OD2 3.23Å
81E86.7Confident72.3Confident58 Ų5885.5 Ų85.527%0.27148%0.482SS..EExtended strand (participates in β ladder)trans-125.7149.2171.170.9169.1-144.900109.3Y34 K40 Y44 I46 F79 D83Y34-E81 VanDerWaalsContact CE1-OE2 3.3Å; Y34-E81 WeakPolarHBondContact CE1-OE2 3.31Å; Y34-E81 PolarHBondContact OH-OE2 3.21Å; K40-E81 IonicContact NZ-OE1 2.78Å; K40-E81 PolarHBondContact NZ-OE1 3.26Å; K40-E81 VanDerWaalsContact NZ-OE1 3.1Å; Y44-E81 HydrophobicContact CE1-CB 4.22Å; Y44-E81 VanDerWaalsContact OH-CB 3.25Å; Y44-E81 WeakPolarHBondContact OH-CB 3.49Å; Y44-E81 WeakPolarHBondContact OH-CG 3.11Å; Y44-E81 PolarHBondContact OH-OE1 3.25Å; I46-E81 HydrophobicContact CG1-CB 3.89Å; F79-E81 HydrophobicContact CD2-CB 4.09Å; F79-E81 HydrophobicContact CE2-CB 3.99Å; F79-E81 HydrophobicContact CE2-CG 4.07Å; E81-D83 PolarHBondContact O-N 3.21Å; E81-D83 VanDerWaalsContact O-N 3.17Å
82Q79.5Confident69.7Low56 Ų5688.7 Ų88.726%0.26251%0.509SS..  trans-55.1124.1176.9-178.417614.600109.5Y44 W45Y44-Q82 HydrophobicContact CD2-CB 4Å; Y44-Q82 HydrophobicContact CE2-CB 3.52Å; Y44-Q82 HydrophobicContact CE2-CG 4.22Å; Y44-Q82 WeakPolarHBondContact CE2-O 3.25Å; Y44-Q82 VanDerWaalsContact CZ-O 3.27Å; Y44-Q82 PolarHBondContact OH-O 2.98Å; W45-Q82 VanDerWaalsContact CD1-CD 3.49Å; W45-Q82 HydrophobicContact CD2-CB 3.75Å; W45-Q82 HydrophobicContact CE3-CB 4.48Å; W45-Q82 HydrophobicContact CG-CB 3.84Å; W45-Q82 HydrophobicContact CG-CG 4.45Å; W45-Q82 HydrophobicContact CZ2-CB 4.07Å; W45-Q82 HydrophobicContact CZ2-CG 4.46Å; W45-Q82 WeakPolarHBondContact O-CB 3.34Å; W45-Q82 PolarHBondContact O-N 3.13Å
83D66.8Low67Low140 Ų14087 Ų8775%0.74952%0.519SS*.  trans-56.2123.7-179.2-122.1-31.5000108.7E81 H85E81-D83 PolarHBondContact O-N 3.21Å; E81-D83 VanDerWaalsContact O-N 3.17Å; D83-H85 PolarHBondContact O-N 3.06Å
84P58.4Low64.2Low55 Ų5589.4 Ų89.436%0.35754%0.54SS..  trans-67.3109.5179.327.2-32.2000108.3H86P84-H86 PolarHBondContact O-N 2.77Å
85H50.9Low61.6Low179 Ų17990.6 Ų90.683%0.82955%0.55SS**  trans-49.9111.5170.9-76.1-64.7000108.9D83 G87D83-H85 PolarHBondContact O-N 3.06Å; H85-G87 VanDerWaalsContact C-N 3.35Å; H85-G87 PolarHBondContact O-N 2.93Å
86H47.4Very low58.9Low170 Ų17096.6 Ų96.679%0.78759%0.587SS**  trans-70.991-170.4-92.5-53.8000111.1P84 G88P84-H86 PolarHBondContact O-N 2.77Å; H86-G88 VanDerWaalsContact C-N 3.33Å; H86-G88 VanDerWaalsContact O-CA 3.28Å; H86-G88 WeakPolarHBondContact O-CA 3.44Å; H86-G88 PolarHBondContact O-N 2.89Å
87G37.2Very low56.3Low65 Ų6597.3 Ų97.367%0.6761%0.606SS**  -52.7105.2116.900000107.6H85 D89H85-G87 VanDerWaalsContact C-N 3.35Å; H85-G87 PolarHBondContact O-N 2.93Å; G87-D89 VanDerWaalsContact C-N 3.35Å
88G37.5Very low53.9Low65 Ų65103.2 Ų103.267%0.6764%0.641SS**  cis79.718.98.600000113H86H86-G88 VanDerWaalsContact C-N 3.33Å; H86-G88 VanDerWaalsContact O-CA 3.28Å; H86-G88 WeakPolarHBondContact O-CA 3.44Å; H86-G88 PolarHBondContact O-N 2.89Å
89D41.6Very low51.3Low160 Ų160109.6 Ų109.686%0.85667%0.669SS**  trans-13795.1165.7-97-42000109.8G87 T91G87-D89 VanDerWaalsContact C-N 3.35Å; D89-T91 PolarHBondContact O-N 3.27Å
90G41.8Very low48.5Very low73 Ų73113.1 Ų113.175%0.75370%0.698SS**  trans-81.297.917300000111.3
91T36.2Very low46.5Very low135 Ų135114.3 Ų114.383%0.82871%0.711SS**SBendtrans4883.4155.955.80000117.3D89D89-T91 PolarHBondContact O-N 3.27Å
92S38.1Very low44Very low131 Ų131119.3 Ų119.392%0.91673%0.734SS**  trans-161.1166.5144.1-90.20000111.9
93A35.7Very low42Very low90 Ų90122.1 Ų122.174%0.74475%0.75SS**  trans-98.3165.4-173.900000113.2
94S35.3Very low40.6Very low108 Ų108125 Ų12576%0.75576%0.756SS**  trans97.3121.4151.9-59.80000120.1
95F39.1Very low39.7Very low186 Ų186125.8 Ų125.882%0.81677%0.773SS**  trans77.382.4140.1-83.4-104.3000121.5
96T38.3Very low38.8Very low125 Ų125122 Ų12277%0.76777%0.768SS**  49.1116.7117.859.10000121.6
97G40.3Very low38.3Very low73 Ų73121.3 Ų121.375%0.75377%0.765SS**  trans101.6148.4141.800000116.7
98T44Very low38.2Very low131 Ų131126.5 Ų126.580%0.80478%0.776SS**  cis-156.3141.9-7.939.60000111.4
99Q38.4Very low38.1Very low175 Ų175127.1 Ų127.182%0.81878%0.783SS**  trans53.4107147.2-66.4-176.2-11.200121.3
100S35Very low37.6Very low114 Ų114125.5 Ų125.580%0.79778%0.779SS**  80.2156.4117.1-58.30000121
101P47.7Very low37.2Very low112 Ų112128.9 Ų128.973%0.72778%0.779SS**  trans-126.3-135.9-148.743.5-26.4000114.2
102E34.7Very low37.1Very low163 Ų163128.9 Ų128.976%0.76277%0.774SS**  trans92.6146.2169-57.4-165.7163.100117
103I38.4Very low37.2Very low115 Ų115129.3 Ų129.359%0.5977%0.771SS**  cis-168.1158.7-10.5-115.5171.3000113.1
104F37.6Very low37.1Very low201 Ų201129.6 Ų129.688%0.88277%0.768SS**  trans53.5159.4159-67.3-36.9000125.7
105G38.1Very low37Very low70 Ų70129.1 Ų129.172%0.72277%0.77SS**  trans113.1110.2170.100000113.6
106S32.8Very low36.9Very low101 Ų101129.1 Ų129.171%0.70677%0.77SS**  cis64.3131.625.7-103.10000115
107E36Very low36.6Very low155 Ų155130 Ų13072%0.72477%0.766SS**  cis-163.2175.1-12.356.3-111.8129.100113.5
108L35.8Very low36.6Very low174 Ų174132.4 Ų132.491%0.91177%0.768SS**  trans64.7140.9155.3-10764.3000121.7
109G35.1Very low36.4Very low78 Ų78135.9 Ų135.980%0.80477%0.768SS**  trans162.279.6171.200000115.5
110T30.6Very low36.1Very low126 Ų126135.8 Ų135.877%0.77377%0.767SS**  trans-81.2152.3-178.149.90000114.7
111N33.4Very low36.2Very low143 Ų143134.4 Ų134.477%0.76576%0.763SS**  trans-177.2143.8130.8-93.9-22.8000116.3
112N35.7Very low35.6Very low135 Ų135135.9 Ų135.972%0.72277%0.77SS**  trans66.6105.3147.9-59.7-11000123.6
113V38.4Very low36.1Very low140 Ų140132.9 Ų132.985%0.84877%0.767SS**  41.5139.594.6178.20000118.1
114S33.5Very low36.5Very low97 Ų97137 Ų13768%0.67878%0.784SS**  cis179.4146-17.5177.20000109.6
115A35Very low37.3Very low97 Ų97133.1 Ų133.180%0.80277%0.771SS**  trans-165.1146159.400000113.2
116F37Very low38.3Very low187 Ų187137.4 Ų137.482%0.8277%0.772SS**  trans-89.8178.1176.6-68.2-103000111.3
117Q31.4Very low39.7Very low144 Ų144138 Ų13867%0.67377%0.771SS**  cis-162.8161.314.8-150.6167.719.700110.4
118P40.5Very low41.5Very low123 Ų123133.2 Ų133.280%0.79975%0.753SS**  trans-141.3173.7136.536.8-22.2000115.4
119Y38.7Very low43Very low203 Ų203129.1 Ų129.180%0.79674%0.736SS**  trans-100.3179.2-166.8-97.5-103000115.9
120Q32.3Very low44.7Very low174 Ų174128.9 Ų128.981%0.81372%0.723SS**  trans-85.1151.6-169.2-57.6169.6-74.100116.1
121A37.6Very low46.2Very low85 Ų85126.7 Ų126.770%0.70271%0.709SS**  trans65.9158.4136.400000121.9
122T35.5Very low47.6Very low142 Ų142126.4 Ų126.487%0.87171%0.707SS**  trans57.9102.5174.761.80000116.9
123S44.3Very low49.1Very low100 Ų100129.1 Ų129.170%0.69971%0.707SS**  trans-152.176.3158.4-159.80000110.5I125S123-I125 PolarHBondContact O-N 2.76Å; S123-I125 WeakPolarHBondContact OG-CG1 3.44Å
124E48.3Very low50Low202 Ų202125.3 Ų125.394%0.94469%0.689SS**  trans-68.1115.7150.1-81.9-175.6119.100106.6E126E124-E126 PolarHBondContact O-N 2.8Å
125I53.9Low51.2Low119 Ų119128.8 Ų128.861%0.6170%0.701SS**  trans-91.391.6179.4-58.6177.1000108.1S123 V127S123-I125 PolarHBondContact O-N 2.76Å; S123-I125 WeakPolarHBondContact OG-CG1 3.44Å; I125-V127 PolarHBondContact O-N 2.82Å
126E58.6Low52.4Low161 Ų161131.3 Ų131.375%0.75270%0.698SS**  trans-64.4117.2164.8-175.8175.3-160.500108.9E124 T128E124-E126 PolarHBondContact O-N 2.8Å; E126-T128 PolarHBondContact O-N 2.84Å
127V62.7Low53.6Low113 Ų113127.1 Ų127.169%0.68569%0.689SS**  trans-78.466.8-172.9-169.60000110.9I125I125-V127 PolarHBondContact O-N 2.82Å
128T72.8Confident54.6Low55 Ų55128 Ų12834%0.33770%0.697SS.*  trans-74.1135.6173.6-580000109.4E126 S130 V131E126-T128 PolarHBondContact O-N 2.84Å; T128-S130 PolarHBondContact O-N 3.47Å; T128-V131 PolarHBondContact O-N 2.96Å
129P68Low55.7Low87 Ų87130 Ų13057%0.56570%0.696SS**THydrogen-bonded Turntrans-62.3-5.7-179.423.9-34.7000115
130S69.7Low56.7Low74 Ų74126.8 Ų126.852%0.51770%0.697SS.*THydrogen-bonded Turntrans-70.1-37.9167.4-57.10000113.1T128 R133T128-S130 PolarHBondContact O-N 3.47Å; S130-R133 PolarHBondContact O-N 2.79Å
131V63.7Low58Low80 Ų80128.3 Ų128.349%0.48570%0.695SS.*G310 helixtrans-70.3-35.8-175.3-176.90000110.9T128 R133 A134T128-V131 PolarHBondContact O-N 2.96Å; V131-R133 PolarHBondContact O-N 3.22Å; V131-A134 WeakPolarHBondContact O-CB 3.36Å; V131-A134 PolarHBondContact O-N 2.74Å
132L61.2Low58.9Low137 Ų137135.5 Ų135.572%0.71771%0.705SS**G310 helixtrans-65.2-7178.2-62.9175.6000114.5
133R67.4Low59.2Low192 Ų192134.5 Ų134.573%0.72570%0.703SS**G310 helixtrans-98.3-5172.3-53.2-166.8-146.591.62.6113.6S130 V131S130-R133 PolarHBondContact O-N 2.79Å; V131-R133 PolarHBondContact O-N 3.22Å
134A57.9Low59.2Low59 Ų59135.1 Ų135.149%0.48871%0.708SS.*SBendtrans-84125172.600000108.9V131 M136V131-A134 WeakPolarHBondContact O-CB 3.36Å; V131-A134 PolarHBondContact O-N 2.74Å; A134-M136 PolarHBondContact O-N 2.85Å
135N58.3Low59.3Low171 Ų171131.6 Ų131.691%0.91470%0.695SS**  trans-8061.9-171.5-160.54.4000112.2
136M61Low58.8Low149 Ų149130.7 Ų130.773%0.73470%0.697SS**  trans-96.9122.6-178.4-96.5179.861.100111.8A134 L138A134-M136 PolarHBondContact O-N 2.85Å; M136-L138 PolarHBondContact O-N 2.79Å
137P61.2Low57.9Low100 Ų100127.6 Ų127.665%0.64970%0.699SS**  trans-75109.6-18028.9-33.7000112H139P137-H139 PolarHBondContact O-N 2.86Å; P137-H139 PolarHBondContact O-ND1 3.18Å
138L53.8Low56.9Low161 Ų161130.1 Ų130.184%0.84371%0.708SS**  trans-70.8113.7176-66.8174.9000111.4M136M136-L138 PolarHBondContact O-N 2.79Å
139H64.1Low55.4Low166 Ų166134.5 Ų134.577%0.76974%0.735SS**  trans-93.6103.9178.1-72.869.4000111P137 R141P137-H139 PolarHBondContact O-N 2.86Å; P137-H139 PolarHBondContact O-ND1 3.18Å; H139-R141 PolarHBondContact O-N 3.12Å
140V57.9Low53.9Low135 Ų135134 Ų13482%0.81875%0.745SS**  trans-81.9101.6179.8-176.40000110.5
141R60.9Low52.1Low206 Ų206138.8 Ų138.878%0.77776%0.764SS**  trans-71.1131.3168.2-71.2-177.772.2156.4-1.4109.8H139 D145H139-R141 PolarHBondContact O-N 3.12Å; R141-D145 IonicContact NH2-OD2 3.79Å
142R55.3Low50.7Low237 Ų237140.3 Ų140.389%0.89478%0.778SS**  trans-72.7138.4173.8-60.9177.473.9-175.52.1109.2S144R142-S144 PolarHBondContact O-N 3.32Å
143S42.5Very low49.3Very low121 Ų121140.3 Ų140.385%0.84678%0.784SS**SBendtrans-9790.7-159.354.90000114.4
144S43.9Very low47.7Very low113 Ų113136.7 Ų136.779%0.7979%0.788SS**  trans-169.554.3168.961.30000113.9R142R142-S144 PolarHBondContact O-N 3.32Å
145D51Low46.6Very low128 Ų128139.9 Ų139.968%0.68480%0.801SS**  trans-142.3104.7-171.6-165.611.6000112.3R141R141-D145 IonicContact NH2-OD2 3.79Å
146P42.7Very low45.6Very low99 Ų99137.1 Ų137.164%0.64380%0.795SS**  trans-103.1123.1-175.335.6-28.6000113.4
147A40.9Very low44.4Very low96 Ų96136.7 Ų136.779%0.79380%0.796SS**  trans-117114.3179.100000112.8
148L41.8Very low43.1Very low167 Ų167137.9 Ų137.987%0.87480%0.797SS**  trans-146.9101.7168.7-79.4-178.6000111.9
149T40.5Very low42.1Very low147 Ų147135.9 Ų135.990%0.90279%0.787SS**  trans172.1148.9147.4230000108.1
150G36.9Very low40.7Very low75 Ų75137.6 Ų137.677%0.77379%0.793SS**  cis-153.3-177.6-2.500000111.5
151L32Very low39.3Very low175 Ų175136 Ų13692%0.91679%0.788SS**  trans-111.5157.2-174.3-73.1166.2000112.8
152S33.1Very low38Very low113 Ų113131.7 Ų131.779%0.7979%0.789SS**  trans121.9142.2169.2-630000111.7
153T32.4Very low37Very low137 Ų137129.4 Ų129.484%0.8479%0.788SS**  cis-153.8166.7-15.126.40000104.6
154S34.6Very low36.7Very low116 Ų116131.7 Ų131.781%0.81179%0.786SS**  cis-165.4173.333.6-174.90000109.5
155V33.7Very low36.7Very low126 Ų126131 Ų13176%0.76478%0.779SS**  trans-97.8158.1173.1-75.50000113.9
156S37.8Very low36Very low113 Ų113129.7 Ų129.779%0.7978%0.779SS**  trans-177.2104.9137.6-80.40000113.8
157D36.2Very low35.8Very low140 Ų140135.3 Ų135.375%0.74979%0.788SS**  trans57.9127.6132.8-64.45.4000126.9
158N33.6Very low35.9Very low124 Ų124140 Ų14066%0.66379%0.79SS**  trans90.5119.4130-83.3-37.2000124.3
159N32Very low35.4Very low120 Ų120139.4 Ų139.464%0.64279%0.788SS**  trans57.1133.2139.7-52.6-31.5000119.7
160F34.5Very low35.4Very low202 Ų202137 Ų13789%0.88678%0.775SS**  cis-146.1179.343-103.2-85.5000114.6
161S28.7Very low35.3Very low102 Ų102139 Ų13971%0.71377%0.772SS**  trans-104.1-177.8-170.2-48.80000115
162S33.7Very low35.2Very low114 Ų114139.7 Ų139.780%0.79776%0.762SS**  trans77.4146.9172.880.40000115.9
163E34.8Very low35Very low189 Ų189143.9 Ų143.988%0.88376%0.761SS**  cis-152.9168.4-5.3-153.3165.39900111
164E35.7Very low35.1Very low170 Ų170142 Ų14279%0.79475%0.753SS**  trans-139.6160.9-176.5173.2-176.4155.700109.6
165P43.8Very low35Very low99 Ų99143 Ų14364%0.64376%0.755SS**  cis-124.2-165.9-18.932.3-13.6000112.5
166S36.9Very low35.1Very low100 Ų100143.8 Ų143.870%0.69976%0.76SS**  176.3136.6112.654.40000118.4
167R39Very low35.1Very low216 Ų216142.5 Ų142.582%0.81576%0.757SS**  trans54104.8132.9-67.4175.6168.6-169.9-5121.4
168K41.2Very low35.3Very low195 Ų195138.9 Ų138.985%0.84875%0.752SS**  148.3137111.9-81.7148.4-175.9177.20115.6
169N31.7Very low35.7Very low154 Ų154141.9 Ų141.982%0.82476%0.76SS**  trans-83.5177.2162.9-134.6-9.1000109.1
170P42Very low36.1Very low98 Ų98143.3 Ų143.364%0.63677%0.767SS**  cis-144.9-177.3-4.345.2-26.3000117.2
171T34Very low36.3Very low115 Ų115142.2 Ų142.271%0.70676%0.761SS**  trans68.1112.2140.1-64.70000122.3
172R29.4Very low36.6Very low190 Ų190144.4 Ų144.472%0.71776%0.76SS**  trans89.4153.3139.9-144.3177.4172.5-142.20.1120
173W29.4Very low36.4Very low201 Ų201145.3 Ų145.376%0.76176%0.756SS**  trans70157.6173.4-39.8-58.2000115.8
174S35.2Very low36.2Very low97 Ų97141.7 Ų141.768%0.67875%0.747SS**  cis162110.2-35.9-88.90000107.2
175T33Very low35.9Very low137 Ų137138.5 Ų138.584%0.8475%0.75SS**  trans57.5155.6153.747.40000121.9
176T34.6Very low35.4Very low143 Ų143137.8 Ų137.888%0.87776%0.76SS**  trans84141.6168.7-125.60000115.7
177A37Very low35.2Very low87 Ų87138.4 Ų138.472%0.71977%0.765SS**  cis-154.3163.1-1.800000112.8
178G41.3Very low35.4Very low63 Ų63132.8 Ų132.865%0.64976%0.756SS**  trans114.6144.4155.300000116.3
179F41.5Very low35.1Very low188 Ų188132.5 Ų132.583%0.82576%0.755SS**  cis-160.4144.6-10.8-109.4-71.4000110.3
180L41Very low35.3Very low150 Ų150130.7 Ų130.779%0.78575%0.75SS**  trans67146.3166-59.3155.1000115.6
181K38.2Very low34.9Very low178 Ų178131.6 Ų131.677%0.77476%0.757SS**  cis-147.9158.93.8-148.5171.1-179.1-179.80112.5
182Q35.3Very low35Very low149 Ų149131.3 Ų131.370%0.69675%0.751SS**  trans-39.6159.2166.2-68.2161.8-47.800115.6
183N30.1Very low35.5Very low132 Ų132132.1 Ų132.171%0.70675%0.754SS**  cis-164163.69.5-125.85.6000114.8
184T29.7Very low35.9Very low113 Ų113130.9 Ų130.969%0.69375%0.754SS**  trans56.6107.7139.3-51.20000122.3
185A29.1Very low35.8Very low104 Ų104133.5 Ų133.586%0.8675%0.753SS**  trans30.3136.8133.100000122.9
186G35Very low36Very low83 Ų83131.6 Ų131.686%0.85674%0.738SS**  trans-179.7114.3163.600000114.6
187S30.8Very low36Very low114 Ų114132.9 Ų132.980%0.79773%0.734SS**  trans-134.7162.1175.5-174.60000107.7
188P43.5Very low35.9Very low97 Ų97135.2 Ų135.263%0.6374%0.735SS**  cis-128.4-152.5-1826.3-2.2000111.9
189K35.6Very low35.3Very low189 Ų189142.1 Ų142.182%0.82274%0.742SS**  trans91.6150.8160.9-48.5163.6-173.6175.30115
190T35.6Very low34.9Very low117 Ų117144.4 Ų144.472%0.71875%0.746SS**  cis-138.3145.78.343.10000112.9
191C33.9Very low34.6Very low116 Ų116141.9 Ų141.978%0.78474%0.741SS**  trans45.2153134.1-47.50000121.8
192D36.5Very low34.5Very low110 Ų110140.8 Ų140.859%0.58874%0.742SS**  cis-157156.510.8-148.5-28.7000111.8
193R38.6Very low34.5Very low206 Ų206139.2 Ų139.278%0.77775%0.745SS**  trans43144.4164.9-65.9130.6-159.4-128.90.2120.5
194K38.7Very low34.9Very low176 Ų176143.1 Ų143.177%0.76575%0.75SS**  cis-157.7136.3-10.4-108178.1177.5-1720104.8
195K33.5Very low35.3Very low152 Ų152144.5 Ų144.566%0.66175%0.753SS**  66.1135.878-154-158.9176.4-73.80113
196D37.2Very low35.7Very low97 Ų97144.8 Ų144.852%0.51975%0.746SS.*  trans79.6106.4171.5-56.1-35.6000114.9
197E33.9Very low35.5Very low170 Ų170145.6 Ų145.679%0.79474%0.739SS**  88.7114.460.2-77.7174.6-164.800112
198N34.2Very low35.4Very low136 Ų136144.5 Ų144.573%0.72773%0.731SS**  trans26.6146.4136.3-143.53.5000121
199Y28.5Very low34.6Very low207 Ų207151 Ų15181%0.81274%0.743SS**  trans72.279.5174.7-61.7-83.3000118.9
200R33.8Very low34.2Very low237 Ų237146.6 Ų146.689%0.89474%0.736SS**  trans-147.4146.6136.4-82.8-169.9173.7-111.30.6107.6
201S34.8Very low34.1Very low97 Ų97146.8 Ų146.868%0.67873%0.733SS**  cis176.3139.5-13.6-86.50000103.5
202L36.1Very low33.8Very low154 Ų154148.7 Ų148.781%0.80673%0.73SS**  trans-54.7149.8172.4-59.5169000111.1
203P36.1Very low33.7Very low116 Ų116152 Ų15275%0.75374%0.739SS**  -113135.266.3-4.126.2000113.8
204R38.7Very low33.4Very low215 Ų215149.8 Ų149.881%0.81174%0.738SS**  67105.787.4-71.9-175.2172.9144.9-2.3112.4
205D36.2Very low33.4Very low142 Ų142153.1 Ų153.176%0.75975%0.745SS**  44.2136.566.3-108-36.7000113.2S207D205-S207 PolarHBondContact OD1-N 3.14Å
206P38Very low33.3Very low109 Ų109152.6 Ų152.671%0.70875%0.75SS**  cis-133.614149.538.1-22.3000116.4
207S31.1Very low33.3Very low101 Ų101155 Ų15571%0.70676%0.763SS**  trans71.2156.1130.376.50000119.2D205D205-S207 PolarHBondContact OD1-N 3.14Å
208S27.9Very low33.4Very low90 Ų90151.8 Ų151.863%0.62977%0.765SS**  cis-162.9158.3-21.4162.70000108.4
209W27.3Very low33.8Very low234 Ų234156.1 Ų156.189%0.88677%0.771SS**  trans-33.5142.3164.7-50.5-73.8000115.1
210S27.2Very low34.4Very low96 Ų96152 Ų15267%0.67177%0.773SS**  174.5156.493.753.90000114.4
211N33.5Very low34.9Very low122 Ų122145.9 Ų145.965%0.65277%0.767SS**  trans67.7127164.1-48.3-51.9000116.6
212Q28.7Very low35.8Very low155 Ų155145.8 Ų145.872%0.72476%0.758SS**  cis73.9142.544.6-161.4178.41100112.4
213F32.9Very low37.1Very low180 Ų180141.4 Ų141.479%0.78974%0.74SS**  trans84.191-161.3-49.3-57.1000112.7
214Q33.4Very low38.5Very low159 Ų159140 Ų14074%0.74374%0.739SS**  cis57.19942.4-163.5-174.86.900113.5
215R37.9Very low39.8Very low246 Ų246134.4 Ų134.493%0.92873%0.732SS**  trans-155.7118.3148-112.6175.4-167.1127.98.6110.1
216D31.8Very low41.4Very low142 Ų142130.1 Ų130.176%0.75971%0.708SS**  trans-66.3138.8178.5-50-101.2000111.1
217N37.4Very low43.1Very low148 Ų148129.4 Ų129.479%0.79170%0.703SS**  trans-131.876.1168.1-161.945.8000109.3R219N217-R219 VanDerWaalsContact C-N 3.25Å; N217-R219 PolarHBondContact O-N 2.77Å
218A36.2Very low45Very low101 Ų101130 Ų13084%0.83570%0.695SS**  trans-70.873.4-174.100000112.4
219R42.6Very low47.4Very low227 Ų227127.5 Ų127.586%0.85768%0.676SS**  trans-161.549.3176.4-124.6172.8179.2-149.2-5.8113.6N217 S221N217-R219 VanDerWaalsContact C-N 3.25Å; N217-R219 PolarHBondContact O-N 2.77Å; R219-S221 PolarHBondContact O-N 3.01Å
220S39.9Very low49.8Very low120 Ų120120.3 Ų120.384%0.83966%0.656SS**  trans-77101.8175.4-57.50000111.6
221S45.2Very low52.1Low110 Ų110124.2 Ų124.277%0.76966%0.655SS**PPolyproline II helixtrans-62.2154150-590000109.3R219 S223R219-S221 PolarHBondContact O-N 3.01Å; S221-S223 PolarHBondContact O-N 3.25Å
222L53.6Low54.2Low95 Ų95125.9 Ų125.950%0.49765%0.653SS.*PPolyproline II helixtrans-62.2133.1169.1-57.5178.8000108.8H226 M228 V229L222-H226 HydrophobicContact CB-CB 4.26Å; L222-M228 HydrophobicContact CD1-CB 4.41Å; L222-M228 HydrophobicContact CD1-SD 4.36Å; L222-V229 HydrophobicContact CB-CG2 4.21Å
223S62.9Low56.7Low62 Ų62123 Ų12343%0.43464%0.642SS.*PPolyproline II helixtrans-72.4159.2174.957.50000110.8S221 S225 H226S221-S223 PolarHBondContact O-N 3.25Å; S223-S225 PolarHBondContact O-N 3.22Å; S223-S225 PolarHBondContact OG-OG 3.14Å; S223-H226 VanDerWaalsContact O-CB 3.26Å; S223-H226 WeakPolarHBondContact O-CB 3.44Å; S223-H226 PolarHBondContact O-N 3.28Å; S223-H226 VanDerWaalsContact O-N 3.08Å
224A65.8Low58.9Low87 Ų87119.8 Ų119.872%0.71963%0.629SS**THydrogen-bonded Turntrans-62.3-8.6172.600000113.8
225S65.6Low61Low97 Ų97116.6 Ų116.668%0.67861%0.613SS**THydrogen-bonded Turntrans-102.918.6176.871.90000113.1S223S223-S225 PolarHBondContact O-N 3.22Å; S223-S225 PolarHBondContact OG-OG 3.14Å
226H70.6Confident62.7Low52 Ų52108.9 Ų108.924%0.24159%0.587CS.*SBendtrans-97131.8-178.9-166.8-93.2000109L222 S223 M228 V229 D230L222-H226 HydrophobicContact CB-CB 4.26Å; S223-H226 VanDerWaalsContact O-CB 3.26Å; S223-H226 WeakPolarHBondContact O-CB 3.44Å; S223-H226 PolarHBondContact O-N 3.28Å; S223-H226 VanDerWaalsContact O-N 3.08Å; H226-M228 PolarHBondContact O-N 2.86Å; H226-V229 HydrophobicContact CB-CG2 4.35Å; H226-V229 WeakPolarHBondContact O-CA 3.43Å; H226-V229 WeakPolarHBondContact O-CB 3.4Å; H226-V229 PolarHBondContact O-N 3.38Å; H226-D230 PolarHBondContact O-N 2.92Å
227P73.9Confident64.8Low93 Ų93108.4 Ų108.460%0.60458%0.581SS**Hα-helixtrans-65.3-6.6-171.824.8-35.3000115.4D230 R231P227-D230 WeakPolarHBondContact CA-OD2 3.26Å; P227-R231 VanDerWaalsContact O-CB 3.3Å; P227-R231 WeakPolarHBondContact O-CB 3.33Å; P227-R231 PolarHBondContact O-N 2.86Å
228M70.6Confident65.9Low113 Ų113107.1 Ų107.156%0.55757%0.57SS**Hα-helixtrans-83-24.7167.9-65.1178.764.700113.6L222 H226 W232L222-M228 HydrophobicContact CD1-CB 4.41Å; L222-M228 HydrophobicContact CD1-SD 4.36Å; H226-M228 PolarHBondContact O-N 2.86Å; M228-W232 WeakPolarHBondContact O-CB 3.28Å; M228-W232 PolarHBondContact O-N 3.18Å
229V79.4Confident67Low38 Ų38107.7 Ų107.723%0.2356%0.559CS.*Hα-helixtrans-80.6-45.2174.21790000109.1L222 H226 R231 W232 L233L222-V229 HydrophobicContact CB-CG2 4.21Å; H226-V229 HydrophobicContact CB-CG2 4.35Å; H226-V229 WeakPolarHBondContact O-CA 3.43Å; H226-V229 WeakPolarHBondContact O-CB 3.4Å; H226-V229 PolarHBondContact O-N 3.38Å; V229-R231 PolarHBondContact O-N 3.48Å; V229-W232 CarbonylContact O-C 3.57Å; V229-W232 WeakPolarHBondContact O-CA 3.32Å; V229-W232 WeakPolarHBondContact O-CB 3.5Å; V229-W232 PolarHBondContact O-N 3.18Å; V229-L233 HydrophobicContact CG1-CD1 3.71Å; V229-L233 WeakPolarHBondContact O-CD1 3.41Å; V229-L233 PolarHBondContact O-N 3.3Å
230D75.9Confident67.6Low84 Ų84103.8 Ų103.845%0.44955%0.55SS.*Hα-helixtrans-55.9-51.4174.1-56-54.1000111.1H226 P227 W232 L233 E234H226-D230 PolarHBondContact O-N 2.92Å; P227-D230 WeakPolarHBondContact CA-OD2 3.26Å; D230-W232 PolarHBondContact O-N 3.15Å; D230-W232 VanDerWaalsContact O-N 3.16Å; D230-L233 PolarHBondContact O-N 2.77Å; D230-E234 WeakPolarHBondContact O-CB 3.5Å; D230-E234 PolarHBondContact O-N 3.07Å
231R76.6Confident68.1Low177 Ų177105.9 Ų105.967%0.66855%0.547SS*.Hα-helixtrans-62.8-18.9174.4177.5172.3-79-162.6-4.3113.9P227 V229 K235P227-R231 VanDerWaalsContact O-CB 3.3Å; P227-R231 WeakPolarHBondContact O-CB 3.33Å; P227-R231 PolarHBondContact O-N 2.86Å; V229-R231 PolarHBondContact O-N 3.48Å; R231-K235 WeakPolarHBondContact O-CB 3.48Å; R231-K235 PolarHBondContact O-N 2.84Å
232W77.7Confident67.9Low157 Ų157103.1 Ų103.160%0.59554%0.536SS*.Hα-helixtrans-86.3-38.4174.9-175.783000111.8M228 V229 D230 K235 Q236M228-W232 WeakPolarHBondContact O-CB 3.28Å; M228-W232 PolarHBondContact O-N 3.18Å; V229-W232 CarbonylContact O-C 3.57Å; V229-W232 WeakPolarHBondContact O-CA 3.32Å; V229-W232 WeakPolarHBondContact O-CB 3.5Å; V229-W232 PolarHBondContact O-N 3.18Å; D230-W232 PolarHBondContact O-N 3.15Å; D230-W232 VanDerWaalsContact O-N 3.16Å; W232-K235 PolarHBondContact O-N 3.22Å; W232-Q236 PolarHBondContact O-N 3.06Å
233L81.6Confident67.2Low94 Ų94105.1 Ų105.149%0.49255%0.553SS.*Hα-helixtrans-63-52.1168.8-87.890.2000110.8V229 D230 K235 Q236 E237V229-L233 HydrophobicContact CG1-CD1 3.71Å; V229-L233 WeakPolarHBondContact O-CD1 3.41Å; V229-L233 PolarHBondContact O-N 3.3Å; D230-L233 PolarHBondContact O-N 2.77Å; L233-K235 PolarHBondContact O-N 3.11Å; L233-K235 VanDerWaalsContact O-N 3.11Å; L233-Q236 CarbonylContact O-C 3.55Å; L233-Q236 WeakPolarHBondContact O-CA 3.36Å; L233-Q236 PolarHBondContact O-N 3.03Å; L233-E237 WeakPolarHBondContact O-CB 3.39Å; L233-E237 PolarHBondContact O-N 3.32Å
234E78.2Confident65.8Low113 Ų113110.3 Ų110.353%0.52857%0.57SS.*Hα-helixtrans-54.1-33.3176.8-176.6-176.5-136.200111.9D230 Q238D230-E234 WeakPolarHBondContact O-CB 3.5Å; D230-E234 PolarHBondContact O-N 3.07Å; E234-Q238 WeakPolarHBondContact O-CB 3.5Å; E234-Q238 WeakPolarHBondContact O-CG 3.39Å; E234-Q238 PolarHBondContact O-N 3.09Å; E234-Q238 VanDerWaalsContact O-N 3.15Å
235K77.7Confident64.3Low92 Ų92115.2 Ų115.240%0.458%0.578SS.*Hα-helixtrans-74.6-36.2175.3-175.669.9-149.275.40113.2R231 W232 L233 D239R231-K235 WeakPolarHBondContact O-CB 3.48Å; R231-K235 PolarHBondContact O-N 2.84Å; W232-K235 PolarHBondContact O-N 3.22Å; L233-K235 PolarHBondContact O-N 3.11Å; L233-K235 VanDerWaalsContact O-N 3.11Å; K235-D239 IonicContact NZ-OD1 2.73Å; K235-D239 PolarHBondContact NZ-OD1 3.31Å; K235-D239 IonicContact NZ-OD2 2.89Å; K235-D239 PolarHBondContact NZ-OD2 3.47Å; K235-D239 VanDerWaalsContact O-CG 3.29Å; K235-D239 PolarHBondContact O-N 3.43Å; K235-D239 VanDerWaalsContact O-OD2 3.11Å
236Q74.2Confident63Low84 Ų84117.9 Ų117.939%0.39359%0.585SS.*Hα-helixtrans-73.8-40.2174.8-169.4-168.6-46.500111.1W232 L233 Q238 D239 E240W232-Q236 PolarHBondContact O-N 3.06Å; L233-Q236 CarbonylContact O-C 3.55Å; L233-Q236 WeakPolarHBondContact O-CA 3.36Å; L233-Q236 PolarHBondContact O-N 3.03Å; Q236-Q238 VanDerWaalsContact C-N 3.34Å; Q236-Q238 PolarHBondContact O-N 3.48Å; Q236-D239 CarbonylContact O-C 3.54Å; Q236-D239 WeakPolarHBondContact O-CA 3.49Å; Q236-D239 PolarHBondContact O-N 3.46Å; Q236-E240 PolarHBondContact NE2-OE2 2.75Å; Q236-E240 PolarHBondContact O-N 3.28Å
237E74.7Confident61.2Low133 Ų133120.1 Ų120.162%0.62161%0.606SS**Hα-helixtrans-62.5-40.9178.2-156.4159-141.400110.3L233 D239 E240 E241L233-E237 WeakPolarHBondContact O-CB 3.39Å; L233-E237 PolarHBondContact O-N 3.32Å; E237-D239 VanDerWaalsContact C-N 3.3Å; E237-D239 PolarHBondContact O-N 3.31Å; E237-E240 PolarHBondContact O-N 3.07Å; E237-E240 VanDerWaalsContact O-N 3.15Å; E237-E241 WeakPolarHBondContact O-CB 3.48Å; E237-E241 PolarHBondContact O-N 2.89Å
238Q60.6Low59.2Low121 Ų121121.3 Ų121.357%0.56562%0.617SS**Hα-helixtrans-63.4-27.5168-80.2-176200115.1E234 Q236E234-Q238 WeakPolarHBondContact O-CB 3.5Å; E234-Q238 WeakPolarHBondContact O-CG 3.39Å; E234-Q238 PolarHBondContact O-N 3.09Å; E234-Q238 VanDerWaalsContact O-N 3.15Å; Q236-Q238 VanDerWaalsContact C-N 3.34Å; Q236-Q238 PolarHBondContact O-N 3.48Å
239D58.8Low57.6Low113 Ų113126.4 Ų126.460%0.60463%0.63SS**Hα-helixtrans-85-10176.3-67.7-28.1000112K235 Q236 E237K235-D239 IonicContact NZ-OD1 2.73Å; K235-D239 PolarHBondContact NZ-OD1 3.31Å; K235-D239 IonicContact NZ-OD2 2.89Å; K235-D239 PolarHBondContact NZ-OD2 3.47Å; K235-D239 VanDerWaalsContact O-CG 3.29Å; K235-D239 PolarHBondContact O-N 3.43Å; K235-D239 VanDerWaalsContact O-OD2 3.11Å; Q236-D239 CarbonylContact O-C 3.54Å; Q236-D239 WeakPolarHBondContact O-CA 3.49Å; Q236-D239 PolarHBondContact O-N 3.46Å; E237-D239 VanDerWaalsContact C-N 3.3Å; E237-D239 PolarHBondContact O-N 3.31Å
240E55.8Low55.6Low144 Ų144130.8 Ų130.867%0.67366%0.656SS**Hα-helixtrans-104.7-32.3174-72.6-171.982.300113.6Q236 E237 G242Q236-E240 PolarHBondContact NE2-OE2 2.75Å; Q236-E240 PolarHBondContact O-N 3.28Å; E237-E240 PolarHBondContact O-N 3.07Å; E237-E240 VanDerWaalsContact O-N 3.15Å; E240-G242 PolarHBondContact O-N 2.78Å
241E50.3Low53.9Low164 Ų164133 Ų13377%0.76666%0.664SS**SBendtrans-79-3.3175.5-160.3173.5-147.500112.7E237E237-E241 WeakPolarHBondContact O-CB 3.48Å; E237-E241 PolarHBondContact O-N 2.89Å
242G41.8Very low52.6Low53 Ų53130.9 Ų130.955%0.54667%0.673SS.*SBendtrans-97.19.3-164.100000118.5E240E240-G242 PolarHBondContact O-N 2.78Å
243T38.9Very low50.8Low137 Ų137129 Ų12984%0.8468%0.678SS**  trans-153.567.7177.1-40.80000114.6
244E32.6Very low48.6Very low171 Ų171128.2 Ų128.280%0.79969%0.693SS**  trans-85.2161.3151.155.9-172.8165.400111.1
245E35.2Very low46.8Very low189 Ų189131.8 Ų131.888%0.88371%0.709SS**  trans6382.4177.5-51.2-164.5150.600118.5
246D39Very low44.8Very low154 Ų154130.7 Ų130.782%0.82472%0.718SS**  -178.7151101.5-165.421.4000114S248D246-S248 PolarHBondContact O-N 3.43Å
247S32.3Very low42.9Very low99 Ų99133.6 Ų133.669%0.69274%0.736SS**  trans-28108.3172.5-48.20000119.2
248S32.4Very low40.9Very low118 Ų118134.3 Ų134.383%0.82575%0.75SS**  176.6132.6106.3460000113.6D246D246-S248 PolarHBondContact O-N 3.43Å
249R36.8Very low39.7Very low220 Ų220132.6 Ų132.683%0.8376%0.764SS**  trans-94.5112.8-178.1-179.9-175.2-179135.96.3111.6E251R249-E251 IonicContact NH2-OE1 3.72Å
250V37.2Very low38.7Very low130 Ų130134.6 Ų134.679%0.78877%0.774SS**  trans-138.2128.9166-173.60000109.1
251E39.1Very low37.7Very low130 Ų130135.5 Ų135.561%0.60778%0.778SS**  trans-86.2140.3175.3-70.8-166.8-175.300111.8R249 V253R249-E251 IonicContact NH2-OE1 3.72Å; E251-V253 PolarHBondContact O-N 2.82Å
252P50.2Low36.9Very low132 Ų132133.9 Ų133.986%0.85778%0.775SS**  trans-78.265.2173.834.2-35.6000111.3
253V38.9Very low36.5Very low117 Ų117139 Ų13971%0.70979%0.787SS**PPolyproline II helixtrans-60.6135.8159.8176.10000107.9E251 H255E251-V253 PolarHBondContact O-N 2.82Å; V253-H255 PolarHBondContact O-N 3.44Å
254G35.6Very low36.7Very low78 Ų78136.7 Ų136.780%0.80477%0.774SS**PPolyproline II helixtrans-56.9120.2-160.700000115
255H40.2Very low37.2Very low188 Ų188135.6 Ų135.687%0.8777%0.774SS**PPolyproline II helixtrans-100.1129.2168-108.4-89.4000111.2V253V253-H255 PolarHBondContact O-N 3.44Å
256A36.9Very low38.2Very low70 Ų70131.9 Ų131.958%0.57976%0.755SS**PPolyproline II helixtrans-86.8171.8159.800000110.3
257D33.6Very low39.8Very low145 Ų145126.9 Ų126.978%0.77573%0.732SS**SBendtrans72124.6163-54.2-32.4000119.4
258T33.7Very low42.1Very low148 Ų148123.5 Ų123.591%0.90871%0.706SS**  trans54.689.7157.541.80000118.7
259G35Very low44.5Very low84 Ų84122.5 Ų122.587%0.86669%0.691SS**  trans-132.540.6166.300000113.2E261G259-E261 PolarHBondContact O-N 3.33Å
260L38.3Very low46.7Very low155 Ų155117.4 Ų117.481%0.81268%0.68SS**  trans-87.498.5177.8175.480.9000110.2
261E33.3Very low48.9Very low163 Ų163111.5 Ų111.576%0.76265%0.645SS**  trans-156.7148149.2-83.6-138.4162.900111.8G259G259-E261 PolarHBondContact O-N 3.33Å
262N33.1Very low51.3Low130 Ų130106.4 Ų106.470%0.69562%0.622SS**SBendtrans61.450.4153.6-54-27.2000120.2
263M35Very low53.2Low161 Ų161104.4 Ų104.479%0.79360%0.6SS**SBendtrans-126.6137.4136.3-83.1-68.9141.900108.9N265M263-N265 PolarHBondContact O-N 3.45Å; M263-N265 VanDerWaalsContact O-N 3.13Å
264P42.9Very low55.7Low88 Ų88103.1 Ų103.157%0.57159%0.588SS**  trans-68.3115.9-177.1-15.729.1000110.8F266P264-F266 HydrophobicContact CB-CD2 4Å; P264-F266 HydrophobicContact CB-CE1 4.35Å; P264-F266 HydrophobicContact CB-CE2 3.66Å; P264-F266 HydrophobicContact CB-CG 4.49Å; P264-F266 HydrophobicContact CB-CZ 3.85Å; P264-F266 HydrophobicContact CG-CE2 4.05Å; P264-F266 HydrophobicContact CG-CZ 4.19Å; P264-F266 WeakPolarHBondContact O-CD2 3.35Å; P264-F266 PolarHBondContact O-N 2.83Å
265N43Very low58.4Low149 Ų14999.7 Ų99.780%0.79755%0.552SS**  trans-74.472.3168.7-78-45000109.4M263 S267M263-N265 PolarHBondContact O-N 3.45Å; M263-N265 VanDerWaalsContact O-N 3.13Å; N265-S267 PolarHBondContact O-N 3.5Å
266F56.2Low60.8Low110 Ų11095.7 Ų95.748%0.48253%0.534SS..  trans-54.3113.5174.8-69-74.3000109.9P264 D270 M271P264-F266 HydrophobicContact CB-CD2 4Å; P264-F266 HydrophobicContact CB-CE1 4.35Å; P264-F266 HydrophobicContact CB-CE2 3.66Å; P264-F266 HydrophobicContact CB-CG 4.49Å; P264-F266 HydrophobicContact CB-CZ 3.85Å; P264-F266 HydrophobicContact CG-CE2 4.05Å; P264-F266 HydrophobicContact CG-CZ 4.19Å; P264-F266 WeakPolarHBondContact O-CD2 3.35Å; P264-F266 PolarHBondContact O-N 2.83Å; F266-D270 HydrophobicContact CD1-CB 4.38Å; F266-M271 HydrophobicContact CB-CG 4.4Å; F266-M271 HydrophobicContact CB-SD 4.08Å
267S72Confident63.3Low49 Ų4992.6 Ų92.634%0.34351%0.507SS..  trans-74.6166.8169.576.30000109.9N265 D269 D270N265-S267 PolarHBondContact O-N 3.5Å; S267-D269 PolarHBondContact O-N 2.88Å; S267-D269 PolarHBondContact OG-N 3.12Å; S267-D270 WeakPolarHBondContact CA-OD2 3.46Å; S267-D270 WeakPolarHBondContact CB-OD2 3.49Å; S267-D270 PolarHBondContact N-OD2 2.89Å; S267-D270 PolarHBondContact O-N 3.36Å; S267-D270 VanDerWaalsContact OG-CG 3.22Å; S267-D270 PolarHBondContact OG-N 2.66Å; S267-D270 PolarHBondContact OG-OD2 2.72Å
268L80.6Confident65.8Low29 Ų2987.8 Ų87.815%0.15248%0.484CS..THydrogen-bonded Turntrans-63-29172.7-179.357.4000111.9V272 V358 Y366L268-V272 HydrophobicContact CD1-CG2 4.05Å; L268-V272 HydrophobicContact CG-CG2 4.34Å; L268-V272 WeakPolarHBondContact O-CB 3.33Å; L268-V272 WeakPolarHBondContact O-CG2 3.3Å; L268-V358 HydrophobicContact CD1-CG2 4.45Å; L268-Y366 HydrophobicContact CD1-CD2 3.6Å; L268-Y366 HydrophobicContact CD1-CE2 3.45Å; L268-Y366 VanDerWaalsContact CD1-CE2 3.45Å
269D82.7Confident68.2Low96 Ų9682.4 Ų82.451%0.51345%0.45SS..THydrogen-bonded Turntrans-74.8-33.7180-69.9-67.1000112.4S267 M271 V272 R326S267-D269 PolarHBondContact O-N 2.88Å; S267-D269 PolarHBondContact OG-N 3.12Å; D269-M271 PolarHBondContact O-N 2.86Å; D269-V272 PolarHBondContact O-N 3.23Å; D269-R326 IonicContact OD1-CZ 3.1Å; D269-R326 VanDerWaalsContact OD1-CZ 3.24Å; D269-R326 IonicContact OD1-NH1 2.75Å; D269-R326 PolarHBondContact OD1-NH1 2.64Å; D269-R326 IonicContact OD1-NH2 2.73Å; D269-R326 PolarHBondContact OD1-NH2 2.88Å; D269-R326 IonicContact OD2-NH2 3.17Å
270D82.8Confident70.4Confident113 Ų11384.4 Ų84.460%0.60444%0.441SS*.THydrogen-bonded Turntrans-64.1-25.6177.1-58.1-57.9000113.1F266 S267F266-D270 HydrophobicContact CD1-CB 4.38Å; S267-D270 WeakPolarHBondContact CA-OD2 3.46Å; S267-D270 WeakPolarHBondContact CB-OD2 3.49Å; S267-D270 PolarHBondContact N-OD2 2.89Å; S267-D270 PolarHBondContact O-N 3.36Å; S267-D270 VanDerWaalsContact OG-CG 3.22Å; S267-D270 PolarHBondContact OG-N 2.66Å; S267-D270 PolarHBondContact OG-OD2 2.72Å
271M83.3Confident71.9Confident7 Ų780.3 Ų80.33%0.03444%0.436CS..THydrogen-bonded Turntrans-990.3-177.7-68.7175.457.100113.9F266 D269 P359 N362 Q365 L369F266-M271 HydrophobicContact CB-CG 4.4Å; F266-M271 HydrophobicContact CB-SD 4.08Å; D269-M271 PolarHBondContact O-N 2.86Å; M271-P359 VanDerWaalsContact O-CD 3.31Å; M271-P359 WeakPolarHBondContact O-CD 3.38Å; M271-N362 HydrophobicContact CE-CB 3.93Å; M271-N362 WeakPolarHBondContact CE-O 3.38Å; M271-N362 PolarHBondContact O-ND2 2.98Å; M271-Q365 HydrophobicContact CE-CB 3.39Å; M271-Q365 HydrophobicContact SD-CB 4.4Å; M271-L369 HydrophobicContact CE-CD1 4.19Å; M271-L369 HydrophobicContact SD-CD1 3.35Å; M271-L369 WeakPolarHBondContact SD-CD1 3.4Å
272V89.7Confident74Confident22 Ų2274.4 Ų74.413%0.13342%0.419CS..  trans-109114.5-171.5158.80000110.7L268 D269 L274 V325 H356 V357 V358L268-V272 HydrophobicContact CD1-CG2 4.05Å; L268-V272 HydrophobicContact CG-CG2 4.34Å; L268-V272 WeakPolarHBondContact O-CB 3.33Å; L268-V272 WeakPolarHBondContact O-CG2 3.3Å; D269-V272 PolarHBondContact O-N 3.23Å; V272-L274 PolarHBondContact O-N 2.83Å; V272-V325 HydrophobicContact CG2-CG2 3.76Å; V272-H356 HydrophobicContact CG1-CB 3.6Å; V272-V357 CarbonylContact C-O 3.26Å; V272-V358 HydrophobicContact CG2-CG2 3.68Å
273K90.8Very high76.4Confident90 Ų9072.9 Ų72.939%0.39142%0.416SS..EExtended strand (participates in β ladder)trans-73122.6167.3-174.9-171.7178-163.90108.7V275 V357 P359K273-V275 HydrophobicContact CD-CG2 3.85Å; K273-V275 HydrophobicContact CG-CG2 3.97Å; K273-V357 PolarHBondContact N-O 3.45Å; K273-V357 PolarHBondContact O-N 3.37Å; K273-P359 HydrophobicContact CB-CG 4.24Å
274L90.7Very high78.9Confident90 Ų9066 Ų6647%0.47138%0.382SS..EExtended strand (participates in β ladder)trans-80121.4166.6-175.262.2000109.2V272 W354V272-L274 PolarHBondContact O-N 2.83Å; L274-W354 HydrophobicContact CD1-CB 4.15Å; L274-W354 HydrophobicContact CD1-CE3 4Å; L274-W354 HydrophobicContact CD2-CE3 3.87Å; L274-W354 HydrophobicContact CD2-CZ3 4.04Å; L274-W354 HydrophobicContact CG-CE3 3.91Å; L274-W354 HydrophobicContact CG-CZ3 4.36Å
275V91.9Very high81.1Confident7 Ų762 Ų624%0.04236%0.357CS..EExtended strand (participates in β ladder)trans-114114.6179.4179.70000108.8K273 V277 L317 F355 V357K273-V275 HydrophobicContact CD-CG2 3.85Å; K273-V275 HydrophobicContact CG-CG2 3.97Å; V275-V277 HydrophobicContact CG1-CG2 4.07Å; V275-L317 HydrophobicContact CG1-CB 3.93Å; V275-L317 HydrophobicContact CG1-CD2 3.82Å; V275-L317 HydrophobicContact CG1-CG 4.46Å; V275-L317 WeakPolarHBondContact CG1-O 3.16Å; V275-F355 HydrophobicContact CB-CB 4.3Å; V275-F355 PolarHBondContact N-O 3.17Å; V275-F355 PolarHBondContact O-N 3.48Å; V275-V357 HydrophobicContact CB-CG2 4.34Å; V275-V357 HydrophobicContact CG2-CB 4.39Å; V275-V357 HydrophobicContact CG2-CG2 3.9Å
276Q91Very high83.5Confident104 Ų10456.1 Ų56.149%0.48633%0.326SS..EExtended strand (participates in β ladder)trans-87.5127.3174.8-171.2-177-20.900109.8V352 W354Q276-V352 HydrophobicContact CG-CG1 3.45Å; Q276-V352 VanDerWaalsContact CG-CG1 3.45Å; Q276-W354 HydrophobicContact CB-CE3 3.93Å; Q276-W354 HydrophobicContact CB-CH2 4.14Å; Q276-W354 HydrophobicContact CB-CZ3 3.59Å; Q276-W354 VanDerWaalsContact CD-CH2 3.44Å; Q276-W354 HydrophobicContact CG-CD2 4.47Å; Q276-W354 HydrophobicContact CG-CE3 4.05Å; Q276-W354 HydrophobicContact CG-CH2 3.69Å; Q276-W354 HydrophobicContact CG-CZ2 4.12Å; Q276-W354 HydrophobicContact CG-CZ3 3.65Å; Q276-W354 VanDerWaalsContact OE1-CH2 3.27Å
277V89.9Confident85.2Confident4 Ų454.2 Ų54.22%0.02432%0.318CS..EExtended strand (participates in β ladder)trans-123116.1179.9179.90000109.2V275 L284 L317 F318 V352 I353 F355V275-V277 HydrophobicContact CG1-CG2 4.07Å; V277-L284 HydrophobicContact CG1-CD1 3.64Å; V277-L317 HydrophobicContact CB-CD1 4.45Å; V277-L317 HydrophobicContact CG1-CD1 4.1Å; V277-L317 HydrophobicContact CG2-CD1 3.8Å; V277-L317 HydrophobicContact CG2-CD2 4.18Å; V277-L317 HydrophobicContact CG2-CG 4.43Å; V277-F318 HydrophobicContact CG2-CE2 4.37Å; V277-V352 WeakPolarHBondContact O-CA 3.48Å; V277-I353 HydrophobicContact CB-CB 4.38Å; V277-I353 PolarHBondContact N-O 3.17Å; V277-I353 PolarHBondContact O-N 3.1Å; V277-F355 HydrophobicContact CB-CD2 4.3Å; V277-F355 HydrophobicContact CB-CE2 4.06Å; V277-F355 HydrophobicContact CG2-CD2 3.6Å; V277-F355 HydrophobicContact CG2-CE2 3.7Å
278P86.3Confident86.2Confident45 Ų4553.5 Ų53.529%0.29231%0.312SS..EExtended strand (participates in β ladder)trans-67.5137.4170.1-8.822.5000109.8K311P278-K311 PolarHBondContact O-NZ 3.02Å
279N84.8Confident86.8Confident34 Ų3454.6 Ų54.618%0.18232%0.319CS..  trans-106.188.2179-178.617000111G281 M348 A350 R351N279-G281 PolarHBondContact O-N 3.36Å; N279-G281 PolarHBondContact OD1-N 2.92Å; N279-M348 PolarHBondContact ND2-O 3.45Å; N279-A350 WeakPolarHBondContact CB-O 3.39Å; N279-A350 PolarHBondContact ND2-O 2.87Å; N279-R351 PolarHBondContact N-O 3.34Å
280D79.4Confident87.2Confident127 Ų12753 Ų5368%0.67931%0.314SS*.  trans-89.915.4179.9-43.6-70.4000112.4G282 K311D280-G282 VanDerWaalsContact C-N 3.33Å; D280-G282 PolarHBondContact O-N 3.18Å; D280-K311 IonicContact OD2-NZ 2.72Å; D280-K311 PolarHBondContact OD2-NZ 3.48Å
281G71.6Confident87.6Confident69 Ų6948.6 Ų48.671%0.71129%0.289SS*.SBendtrans82.3-1.6179.200000115.8N279N279-G281 PolarHBondContact O-N 3.36Å; N279-G281 PolarHBondContact OD1-N 2.92Å
282G77.2Confident87.9Confident39 Ų3951 Ų5140%0.40231%0.307SS..SBendtrans-81.7164.5175.400000114.3D280D280-G282 VanDerWaalsContact C-N 3.33Å; D280-G282 PolarHBondContact O-N 3.18Å
283P82.9Confident87.7Confident97 Ų9750.2 Ų50.263%0.6330%0.303SS*.  trans-66.9132.9172.429-34000110.9G285P283-G285 VanDerWaalsContact C-N 3.26Å; P283-G285 PolarHBondContact O-N 2.94Å
284L87.1Confident87.1Confident16 Ų1656.8 Ų56.88%0.08433%0.325CS..  trans-69.5-22.9179.8-176.854000113V277 I286 K311 A312 L317 F318 F344 F355V277-L284 HydrophobicContact CG1-CD1 3.64Å; L284-I286 HydrophobicContact CD2-CD1 3.7Å; L284-I286 HydrophobicContact CD2-CG1 4.09Å; L284-I286 HydrophobicContact CG-CD1 4.24Å; L284-I286 HydrophobicContact CG-CG1 4.15Å; L284-I286 HydrophobicContact CG-CG2 4.33Å; L284-K311 HydrophobicContact CD1-CB 4.41Å; L284-K311 PolarHBondContact O-N 2.93Å; L284-A312 HydrophobicContact CD1-CB 4.34Å; L284-A312 WeakPolarHBondContact O-CB 3.3Å; L284-A312 PolarHBondContact O-N 3.24Å; L284-L317 HydrophobicContact CD1-CD1 4.28Å; L284-F318 HydrophobicContact CD1-CE2 4.49Å; L284-F318 HydrophobicContact CD2-CE2 4.37Å; L284-F344 HydrophobicContact CD2-CE1 4.43Å; L284-F355 HydrophobicContact CD2-CE2 3.97Å; L284-F355 HydrophobicContact CD2-CZ 3.87Å
285G89.5Confident86.2Confident4 Ų455.6 Ų55.64%0.04133%0.334CS..  trans71.135.417600000115P283 E307P283-G285 VanDerWaalsContact C-N 3.26Å; P283-G285 PolarHBondContact O-N 2.94Å; G285-E307 WeakPolarHBondContact CA-OE2 3.43Å; G285-E307 PolarHBondContact O-N 2.83Å
286I92.2Very high85.6Confident27 Ų2758.4 Ų58.414%0.13837%0.365CS..EExtended strand (participates in β ladder)trans-117.4136.9174.461.1175.6000111.4L284 V288 L306 A312 F318 I324 F344L284-I286 HydrophobicContact CD2-CD1 3.7Å; L284-I286 HydrophobicContact CD2-CG1 4.09Å; L284-I286 HydrophobicContact CG-CD1 4.24Å; L284-I286 HydrophobicContact CG-CG1 4.15Å; L284-I286 HydrophobicContact CG-CG2 4.33Å; I286-V288 HydrophobicContact CD1-CG1 4.09Å; I286-V288 HydrophobicContact CG1-CG1 4.41Å; I286-L306 HydrophobicContact CG2-CD2 3.91Å; I286-A312 HydrophobicContact CG2-CB 3.29Å; I286-F318 HydrophobicContact CD1-CE2 4.47Å; I286-F318 HydrophobicContact CD1-CZ 4.45Å; I286-F318 HydrophobicContact CG2-CD2 3.92Å; I286-F318 HydrophobicContact CG2-CE2 4.26Å; I286-F318 HydrophobicContact CG2-CG 4.45Å; I286-I324 HydrophobicContact CD1-CD1 4.21Å; I286-F344 HydrophobicContact CD1-CE1 3.85Å; I286-F344 HydrophobicContact CD1-CZ 3.73Å
287H92.2Very high85.3Confident70 Ų7056.7 Ų56.732%0.32435%0.354SS..EExtended strand (participates in β ladder)trans-108.1113.3168.7-67.8-79.7000110.2K304 R305H287-K304 PolarHBondContact O-N 2.93Å; H287-R305 HydrophobicContact CB-CG 3.65Å; H287-R305 PolarHBondContact CD2-NE 3.21Å; H287-R305 PolarHBondContact CE1-NH2 2.83Å; H287-R305 PolarHBondContact N-O 3.47Å; H287-R305 PolarHBondContact NE2-NE 3.02Å; H287-R305 PolarHBondContact NE2-NH2 3.42Å; H287-R305 VanDerWaalsContact NE2-NH2 3.12Å
288V93.6Very high85.2Confident34 Ų3457.8 Ų57.821%0.20636%0.361CS..EExtended strand (participates in β ladder)trans-109.3145.8-175.8-69.20000112.8I286 L301 L302 V303 I324 F344I286-V288 HydrophobicContact CD1-CG1 4.09Å; I286-V288 HydrophobicContact CG1-CG1 4.41Å; V288-L301 HydrophobicContact CB-CB 4.18Å; V288-L301 HydrophobicContact CG1-CB 4.48Å; V288-L301 HydrophobicContact CG2-CD1 4.24Å; V288-L302 CarbonylContact C-O 3.53Å; V288-L302 VanDerWaalsContact CA-O 3.28Å; V288-L302 WeakPolarHBondContact CA-O 3.04Å; V288-V303 HydrophobicContact CG1-CG2 4.27Å; V288-I324 HydrophobicContact CG1-CD1 4.18Å; V288-F344 HydrophobicContact CG2-CE2 4.43Å
289V92.5Very high85.4Confident52 Ų5256 Ų5632%0.31535%0.349SS..EExtended strand (participates in β ladder)trans-128.3150.7176.1-60.70000110.8F291 L301 L302 K304V289-F291 PolarHBondContact O-N 2.96Å; V289-F291 VanDerWaalsContact O-N 3.14Å; V289-L301 CarbonylContact O-C 3.49Å; V289-L301 WeakPolarHBondContact O-CA 3.38Å; V289-L302 HydrophobicContact CG2-CB 3.95Å; V289-L302 HydrophobicContact CG2-CD2 4.33Å; V289-L302 PolarHBondContact N-O 3.03Å; V289-L302 PolarHBondContact O-N 3.38Å; V289-K304 HydrophobicContact CG1-CB 4.07Å; V289-K304 HydrophobicContact CG1-CD 3.95Å; V289-K304 HydrophobicContact CG2-CB 4.16Å
290P92Very high85.8Confident62 Ų6254.4 Ų54.440%0.40334%0.34SS..EExtended strand (participates in β ladder)trans-67.6111.4-178.526.7-33.8000112.1F337P290-F337 HydrophobicContact CB-CD2 4.06Å; P290-F337 HydrophobicContact CG-CD2 4.16Å
291F92.1Very high86.5Confident20 Ų2048.6 Ų48.69%0.08831%0.309CS..EExtended strand (participates in β ladder)trans-76.7125.3172.7-171.6-137000109.1V289 T298 L299 G300 L302 C323 K363 Y366 E367V289-F291 PolarHBondContact O-N 2.96Å; V289-F291 VanDerWaalsContact O-N 3.14Å; F291-T298 CarbonylContact O-C 3.54Å; F291-T298 WeakPolarHBondContact O-CA 3.41Å; F291-L299 HydrophobicContact CD1-CB 3.73Å; F291-L299 HydrophobicContact CD1-CD1 4Å; F291-L299 HydrophobicContact CD1-CG 4.4Å; F291-L299 HydrophobicContact CE1-CB 4.21Å; F291-L299 HydrophobicContact CE1-CD1 3.62Å; F291-L299 HydrophobicContact CE1-CG 4.49Å; F291-L299 HydrophobicContact CG-CB 4.49Å; F291-L299 HydrophobicContact CZ-CD1 4.23Å; F291-L299 PolarHBondContact O-N 3.01Å; F291-G300 PolarHBondContact N-O 2.95Å; F291-G300 PolarHBondContact O-N 3.37Å; F291-L302 HydrophobicContact CB-CB 4.16Å; F291-C323 VanDerWaalsContact CD1-SG 3.56Å; F291-K363 HydrophobicContact CZ-CG 4.26Å; F291-Y366 HydrophobicContact CD1-CE1 4.35Å; F291-Y366 HydrophobicContact CE1-CD1 4.17Å; F291-Y366 HydrophobicContact CE1-CE1 4.26Å; F291-E367 HydrophobicContact CZ-CB 4.32Å; F291-E367 HydrophobicContact CZ-CG 4.38Å
292S89.4Confident87.5Confident57 Ų5746.4 Ų46.440%0.39928%0.281SS..EExtended strand (participates in β ladder)trans-131132.6-176.6-58.40000110.5R297S292-R297 CarbonylContact C-O 3.54Å; S292-R297 WeakPolarHBondContact CA-O 3.36Å
293A84.1Confident88.4Confident6 Ų644.5 Ų44.55%0.0526%0.262CS..  trans-63.5158.6173.200000110.9G295 G296 R297 L299A293-G295 PolarHBondContact O-N 3.44Å; A293-G296 PolarHBondContact O-N 2.9Å; A293-R297 PolarHBondContact N-O 3.06Å; A293-L299 HydrophobicContact CB-CD1 3.94Å; A293-L299 HydrophobicContact CB-CD2 4.09Å; A293-L299 HydrophobicContact CB-CG 3.99Å
294R79Confident88.8Confident229 Ų22946.7 Ų46.786%0.86426%0.261SS*.THydrogen-bonded Turntrans-49-18.7173.6-163.2175-64.7-158.20.1115.5
295G71.8Confident89Confident64 Ų6452.6 Ų52.666%0.6628%0.282SS*.THydrogen-bonded Turntrans-97.721.1173.600000116.2A293 R297A293-G295 PolarHBondContact O-N 3.44Å; G295-R297 VanDerWaalsContact C-N 3.26Å; G295-R297 PolarHBondContact O-N 3.37Å
296G78.7Confident89.1Confident66 Ų6653.9 Ų53.968%0.6829%0.288SS*.SBendtrans71.88.1174.100000116.3A293A293-G296 PolarHBondContact O-N 2.9Å
297R84.5Confident89Confident68 Ų6857 Ų5726%0.25730%0.303SS..  trans-89.3128.5174.5-65.2-178.1-631559.8109.9S292 A293 G295 L299 S370S292-R297 CarbonylContact C-O 3.54Å; S292-R297 WeakPolarHBondContact CA-O 3.36Å; A293-R297 PolarHBondContact N-O 3.06Å; G295-R297 VanDerWaalsContact C-N 3.26Å; G295-R297 PolarHBondContact O-N 3.37Å; R297-L299 PolarHBondContact O-N 3.15Å; R297-S370 PolarHBondContact NH2-O 3.26Å
298T88.7Confident88.7Confident28 Ų2862.7 Ų62.717%0.17233%0.326CS..EExtended strand (participates in β ladder)trans-65.7126.9172.9-47.60000110.1F291 N334 R335F291-T298 CarbonylContact O-C 3.54Å; F291-T298 WeakPolarHBondContact O-CA 3.41Å; T298-N334 WeakPolarHBondContact O-CA 3.49Å; T298-N334 PolarHBondContact O-N 3.48Å; T298-R335 VanDerWaalsContact CB-O 3.31Å; T298-R335 WeakPolarHBondContact CB-O 3.45Å; T298-R335 WeakPolarHBondContact CG2-O 3.35Å; T298-R335 PolarHBondContact OG1-O 2.91Å
299L90.5Very high88.2Confident7 Ų763.1 Ų63.14%0.03734%0.337CS..EExtended strand (participates in β ladder)trans-95.4-32.4175.1-62.2-173.7000111.5F291 A293 R297 R333 Y366 E367 S370F291-L299 HydrophobicContact CD1-CB 3.73Å; F291-L299 HydrophobicContact CD1-CD1 4Å; F291-L299 HydrophobicContact CD1-CG 4.4Å; F291-L299 HydrophobicContact CE1-CB 4.21Å; F291-L299 HydrophobicContact CE1-CD1 3.62Å; F291-L299 HydrophobicContact CE1-CG 4.49Å; F291-L299 HydrophobicContact CG-CB 4.49Å; F291-L299 HydrophobicContact CZ-CD1 4.23Å; F291-L299 PolarHBondContact O-N 3.01Å; A293-L299 HydrophobicContact CB-CD1 3.94Å; A293-L299 HydrophobicContact CB-CD2 4.09Å; A293-L299 HydrophobicContact CB-CG 3.99Å; R297-L299 PolarHBondContact O-N 3.15Å; L299-R333 VanDerWaalsContact O-CG 3.29Å; L299-R333 WeakPolarHBondContact O-CG 3.4Å; L299-Y366 HydrophobicContact CB-CE1 3.88Å; L299-Y366 HydrophobicContact CD1-CE1 4.29Å; L299-Y366 PolarHBondContact O-OH 2.79Å; L299-E367 HydrophobicContact CD1-CG 4.08Å; L299-S370 WeakPolarHBondContact CD1-OG 3.46Å; L299-S370 VanDerWaalsContact CD2-CB 3.43Å; L299-S370 WeakPolarHBondContact CD2-OG 3.43Å
300G92.2Very high87.9Confident1 Ų161 Ų611%0.0133%0.325CS..EExtended strand (participates in β ladder)trans171.8-148.8179.200000111.6F291 I324F291-G300 PolarHBondContact N-O 2.95Å; F291-G300 PolarHBondContact O-N 3.37Å; G300-I324 CarbonylContact C-O 3.46Å; G300-I324 WeakPolarHBondContact CA-O 3.28Å
301L94.4Very high87.7Confident4 Ų459.7 Ų59.72%0.02131%0.314CS..EExtended strand (participates in β ladder)trans-121.8115.8178-68.4-179.2000110.2V288 V289 I324 L332 F337 A340 F344V288-L301 HydrophobicContact CB-CB 4.18Å; V288-L301 HydrophobicContact CG1-CB 4.48Å; V288-L301 HydrophobicContact CG2-CD1 4.24Å; V289-L301 CarbonylContact O-C 3.49Å; V289-L301 WeakPolarHBondContact O-CA 3.38Å; L301-I324 HydrophobicContact CB-CB 4.39Å; L301-I324 PolarHBondContact N-O 3.18Å; L301-I324 PolarHBondContact O-N 3.23Å; L301-L332 HydrophobicContact CB-CD1 4.4Å; L301-L332 HydrophobicContact CD1-CD1 4.08Å; L301-L332 HydrophobicContact CG-CD1 4.09Å; L301-F337 HydrophobicContact CD2-CD2 3.65Å; L301-F337 HydrophobicContact CD2-CE2 3.81Å; L301-A340 HydrophobicContact CD1-CB 3.81Å; L301-A340 HydrophobicContact CD2-CB 4.36Å; L301-A340 HydrophobicContact CG-CB 4.27Å; L301-F344 HydrophobicContact CD1-CD2 3.89Å; L301-F344 HydrophobicContact CD1-CE2 3.58Å
302L94Very high87.6Confident23 Ų2358.7 Ų58.712%0.1231%0.309CS..EExtended strand (participates in β ladder)trans-82128.3176.4-170.875.5000109.7V288 V289 F291 K304 N321 D322 C323 K363V288-L302 CarbonylContact C-O 3.53Å; V288-L302 VanDerWaalsContact CA-O 3.28Å; V288-L302 WeakPolarHBondContact CA-O 3.04Å; V289-L302 HydrophobicContact CG2-CB 3.95Å; V289-L302 HydrophobicContact CG2-CD2 4.33Å; V289-L302 PolarHBondContact N-O 3.03Å; V289-L302 PolarHBondContact O-N 3.38Å; F291-L302 HydrophobicContact CB-CB 4.16Å; L302-K304 PolarHBondContact O-N 3.16Å; L302-N321 HydrophobicContact CD1-CB 4.4Å; L302-N321 VanDerWaalsContact CD1-O 3.25Å; L302-N321 WeakPolarHBondContact CD1-O 3.44Å; L302-D322 WeakPolarHBondContact CA-O 3.39Å; L302-C323 HydrophobicContact CD1-CB 4.35Å; L302-K363 HydrophobicContact CD1-CD 3.94Å
303V94.2Very high87.5Confident0 Ų059.3 Ų59.30%031%0.306CS..EExtended strand (participates in β ladder)trans-71.1108.8169-179.60000107.8V288 L306 F318 H319 N321 D322 I324V288-V303 HydrophobicContact CG1-CG2 4.27Å; V303-L306 HydrophobicContact CG1-CD2 3.74Å; V303-F318 HydrophobicContact CG2-CB 4.37Å; V303-F318 HydrophobicContact CG2-CD1 4.18Å; V303-H319 WeakPolarHBondContact CG1-O 3.49Å; V303-N321 WeakPolarHBondContact O-CA 3.41Å; V303-N321 PolarHBondContact O-N 2.99Å; V303-D322 HydrophobicContact CB-CB 4.49Å; V303-D322 HydrophobicContact CG2-CB 4.32Å; V303-D322 PolarHBondContact N-O 2.93Å; V303-I324 HydrophobicContact CG2-CD1 4.22Å; V303-I324 HydrophobicContact CG2-CG1 4.28Å
304K91.8Very high87.7Confident143 Ų14365.8 Ų65.862%0.62234%0.335SS*.EExtended strand (participates in β ladder)trans-88.2-35.1-176.3179.7171.2179178.40113H287 V289 L302H287-K304 PolarHBondContact O-N 2.93Å; V289-K304 HydrophobicContact CG1-CB 4.07Å; V289-K304 HydrophobicContact CG1-CD 3.95Å; V289-K304 HydrophobicContact CG2-CB 4.16Å; L302-K304 PolarHBondContact O-N 3.16Å
305R92.2Very high88.1Confident139 Ų13959.1 Ų59.153%0.52531%0.314SS..EExtended strand (participates in β ladder)trans-157.1154.5173.964.5175-166-1380.2110.1H287 E320H287-R305 HydrophobicContact CB-CG 3.65Å; H287-R305 PolarHBondContact CD2-NE 3.21Å; H287-R305 PolarHBondContact CE1-NH2 2.83Å; H287-R305 PolarHBondContact N-O 3.47Å; H287-R305 PolarHBondContact NE2-NE 3.02Å; H287-R305 PolarHBondContact NE2-NH2 3.42Å; H287-R305 VanDerWaalsContact NE2-NH2 3.12Å; R305-E320 VanDerWaalsContact CA-OE1 3.3Å; R305-E320 WeakPolarHBondContact CA-OE1 3.34Å
306L91.2Very high88.9Confident31 Ų3161.4 Ų61.416%0.16231%0.311CS..EExtended strand (participates in β ladder)trans-94.3153.8168.6-56.8176.2000110I286 V303 A312 E313 F318I286-L306 HydrophobicContact CG2-CD2 3.91Å; V303-L306 HydrophobicContact CG1-CD2 3.74Å; L306-A312 HydrophobicContact CD2-CB 4.18Å; L306-E313 HydrophobicContact CB-CB 4.41Å; L306-E313 HydrophobicContact CD1-CB 4.48Å; L306-F318 WeakPolarHBondContact CD1-O 3.42Å; L306-F318 HydrophobicContact CD2-CB 4.26Å
307E89.9Confident89.4Confident94 Ų9459 Ų5944%0.43928%0.283SS..PPolyproline II helixtrans-88.4126.5172.6-173171-159.300109.2G285 G309 G310G285-E307 WeakPolarHBondContact CA-OE2 3.43Å; G285-E307 PolarHBondContact O-N 2.83Å; E307-G309 PolarHBondContact O-N 3.38Å; E307-G310 WeakPolarHBondContact O-CA 3.33Å; E307-G310 PolarHBondContact O-N 3.2Å
308K86.7Confident89.8Confident189 Ų18955.9 Ų55.982%0.82227%0.271SS*.THydrogen-bonded Turntrans-65.4123.4-175.5-68.6-168.7174.2-171.50111.1G310 E313K308-G310 PolarHBondContact O-N 3.41Å; K308-E313 WeakPolarHBondContact CA-OE2 3.35Å
309G82.1Confident89.9Confident42 Ų4259.2 Ų59.243%0.43328%0.284SS..THydrogen-bonded Turntrans74.75.7-170.800000114.5E307 E313 Q314E307-G309 PolarHBondContact O-N 3.38Å; G309-E313 PolarHBondContact N-OE2 2.97Å; G309-Q314 PolarHBondContact O-NE2 3.22Å
310G86.4Confident90Very high7 Ų764 Ų647%0.07231%0.306CS..SBendtrans-74.9157.5171.800000112.3E307 K308 A312 E313 Q314E307-G310 WeakPolarHBondContact O-CA 3.33Å; E307-G310 PolarHBondContact O-N 3.2Å; K308-G310 PolarHBondContact O-N 3.41Å; G310-A312 VanDerWaalsContact C-N 3.28Å; G310-A312 PolarHBondContact O-N 3.33Å; G310-E313 PolarHBondContact O-N 3.22Å; G310-Q314 PolarHBondContact O-N 2.85Å
311K88.2Confident89.9Confident35 Ų3567.8 Ų67.815%0.15233%0.326CS..Hα-helixtrans-56-39.3-172.2-173167.5-173.5177.30113.5P278 D280 L284 E313 Q314 E315 L317P278-K311 PolarHBondContact O-NZ 3.02Å; D280-K311 IonicContact OD2-NZ 2.72Å; D280-K311 PolarHBondContact OD2-NZ 3.48Å; L284-K311 HydrophobicContact CD1-CB 4.41Å; L284-K311 PolarHBondContact O-N 2.93Å; K311-E313 VanDerWaalsContact C-N 3.33Å; K311-E313 PolarHBondContact O-N 3.17Å; K311-Q314 PolarHBondContact O-N 2.9Å; K311-E315 WeakPolarHBondContact CE-OE1 3.41Å; K311-E315 WeakPolarHBondContact CE-OE2 3.21Å; K311-E315 HydrophobicContact CG-CG 4.42Å; K311-E315 IonicContact NZ-OE1 3.31Å; K311-E315 PolarHBondContact NZ-OE1 3.46Å; K311-E315 IonicContact NZ-OE2 2.67Å; K311-E315 WeakPolarHBondContact O-CB 3.33Å; K311-E315 PolarHBondContact O-N 3.1Å; K311-L317 HydrophobicContact CG-CD1 4.49Å
312A89.5Confident89.9Confident0 Ų067.8 Ų67.80%033%0.326CS..Hα-helixtrans-63.4-32.5177.900000114.7L284 I286 L306 G310 N316 L317 F318L284-A312 HydrophobicContact CD1-CB 4.34Å; L284-A312 WeakPolarHBondContact O-CB 3.3Å; L284-A312 PolarHBondContact O-N 3.24Å; I286-A312 HydrophobicContact CG2-CB 3.29Å; L306-A312 HydrophobicContact CD2-CB 4.18Å; G310-A312 VanDerWaalsContact C-N 3.28Å; G310-A312 PolarHBondContact O-N 3.33Å; A312-N316 WeakPolarHBondContact O-CA 3.44Å; A312-N316 PolarHBondContact O-N 2.84Å; A312-L317 PolarHBondContact O-N 2.95Å; A312-F318 HydrophobicContact CB-CD2 3.81Å; A312-F318 HydrophobicContact CB-CE2 4.42Å
313E88.6Confident89.9Confident70 Ų7066.7 Ų66.733%0.32732%0.321SS..Hα-helixtrans-78.5-48.8174.6-168.9-170.7-112.100110.2L306 K308 G309 G310 K311 E315 N316L306-E313 HydrophobicContact CB-CB 4.41Å; L306-E313 HydrophobicContact CD1-CB 4.48Å; K308-E313 WeakPolarHBondContact CA-OE2 3.35Å; G309-E313 PolarHBondContact N-OE2 2.97Å; G310-E313 PolarHBondContact O-N 3.22Å; K311-E313 VanDerWaalsContact C-N 3.33Å; K311-E313 PolarHBondContact O-N 3.17Å; E313-E315 PolarHBondContact O-N 2.86Å; E313-N316 PolarHBondContact O-N 2.82Å; E313-N316 VanDerWaalsContact O-N 3.13Å; E313-N316 PolarHBondContact O-ND2 2.92Å
314Q87.3Confident89.9Confident141 Ų14166.7 Ų66.766%0.65932%0.321SS*.Hα-helixtrans-58.6-44.4-179.3-65.8-168.618.800112.9G309 G310 K311G309-Q314 PolarHBondContact O-NE2 3.22Å; G310-Q314 PolarHBondContact O-N 2.85Å; K311-Q314 PolarHBondContact O-N 2.9Å
315E87.4Confident90Very high90 Ų9059.9 Ų59.942%0.42129%0.291SS..THydrogen-bonded Turntrans-90.13.4179.4-69.1-175.7175.300113.3K311 E313 L317K311-E315 WeakPolarHBondContact CE-OE1 3.41Å; K311-E315 WeakPolarHBondContact CE-OE2 3.21Å; K311-E315 HydrophobicContact CG-CG 4.42Å; K311-E315 IonicContact NZ-OE1 3.31Å; K311-E315 PolarHBondContact NZ-OE1 3.46Å; K311-E315 IonicContact NZ-OE2 2.67Å; K311-E315 WeakPolarHBondContact O-CB 3.33Å; K311-E315 PolarHBondContact O-N 3.1Å; E313-E315 PolarHBondContact O-N 2.86Å; E315-L317 HydrophobicContact CB-CD1 3.9Å; E315-L317 HydrophobicContact CB-CD2 4.18Å; E315-L317 HydrophobicContact CB-CG 3.67Å; E315-L317 PolarHBondContact O-N 3.2Å; E315-L317 WeakPolarHBondContact OE2-CD1 3.49Å
316N88.8Confident90.1Very high111 Ų11155.3 Ų55.359%0.59427%0.274SS*.THydrogen-bonded Turntrans48.840.6-178-69.2-91.5000113.7A312 E313A312-N316 WeakPolarHBondContact O-CA 3.44Å; A312-N316 PolarHBondContact O-N 2.84Å; E313-N316 PolarHBondContact O-N 2.82Å; E313-N316 VanDerWaalsContact O-N 3.13Å; E313-N316 PolarHBondContact O-ND2 2.92Å
317L89.8Confident90.2Very high17 Ų1754.1 Ų54.19%0.08927%0.267CS..  trans-72.5-37.2-173.2-68166.4000112.2V275 V277 L284 K311 A312 E315V275-L317 HydrophobicContact CG1-CB 3.93Å; V275-L317 HydrophobicContact CG1-CD2 3.82Å; V275-L317 HydrophobicContact CG1-CG 4.46Å; V275-L317 WeakPolarHBondContact CG1-O 3.16Å; V277-L317 HydrophobicContact CB-CD1 4.45Å; V277-L317 HydrophobicContact CG1-CD1 4.1Å; V277-L317 HydrophobicContact CG2-CD1 3.8Å; V277-L317 HydrophobicContact CG2-CD2 4.18Å; V277-L317 HydrophobicContact CG2-CG 4.43Å; L284-L317 HydrophobicContact CD1-CD1 4.28Å; K311-L317 HydrophobicContact CG-CD1 4.49Å; A312-L317 PolarHBondContact O-N 2.95Å; E315-L317 HydrophobicContact CB-CD1 3.9Å; E315-L317 HydrophobicContact CB-CD2 4.18Å; E315-L317 HydrophobicContact CB-CG 3.67Å; E315-L317 PolarHBondContact O-N 3.2Å; E315-L317 WeakPolarHBondContact OE2-CD1 3.49Å
318F92.7Very high90.2Very high2 Ų251.5 Ų51.51%0.00926%0.256CS..  trans-135.9158.5-176-55.3-93.5000110.2V277 L284 I286 V303 L306 A312 I324 F355 V357V277-F318 HydrophobicContact CG2-CE2 4.37Å; L284-F318 HydrophobicContact CD1-CE2 4.49Å; L284-F318 HydrophobicContact CD2-CE2 4.37Å; I286-F318 HydrophobicContact CD1-CE2 4.47Å; I286-F318 HydrophobicContact CD1-CZ 4.45Å; I286-F318 HydrophobicContact CG2-CD2 3.92Å; I286-F318 HydrophobicContact CG2-CE2 4.26Å; I286-F318 HydrophobicContact CG2-CG 4.45Å; V303-F318 HydrophobicContact CG2-CB 4.37Å; V303-F318 HydrophobicContact CG2-CD1 4.18Å; L306-F318 WeakPolarHBondContact CD1-O 3.42Å; L306-F318 HydrophobicContact CD2-CB 4.26Å; A312-F318 HydrophobicContact CB-CD2 3.81Å; A312-F318 HydrophobicContact CB-CE2 4.42Å; F318-I324 HydrophobicContact CD1-CD1 4.32Å; F318-I324 HydrophobicContact CD1-CG1 4.44Å; F318-I324 HydrophobicContact CE1-CD1 3.7Å; F318-I324 HydrophobicContact CE1-CG1 4.01Å; F318-I324 HydrophobicContact CZ-CD1 4.33Å; F318-F355 HydrophobicContact CE1-CB 4.04Å; F318-F355 HydrophobicContact CE1-CD2 4.41Å; F318-F355 HydrophobicContact CE1-CG 4.09Å; F318-F355 HydrophobicContact CE2-CD2 4.46Å; F318-F355 HydrophobicContact CZ-CB 4.05Å; F318-F355 HydrophobicContact CZ-CD1 4.24Å; F318-F355 AromaticContact CZ-CD2 3.59Å; F318-F355 HydrophobicContact CZ-CD2 3.59Å; F318-F355 HydrophobicContact CZ-CE2 4Å; F318-F355 AromaticContact CZ-CG 3.69Å; F318-F355 HydrophobicContact CZ-CG 3.69Å; F318-F355 HydrophobicContact CZ-CZ 4.5Å; F318-V357 HydrophobicContact CD1-CG1 4.44Å; F318-V357 HydrophobicContact CD1-CG2 4.07Å; F318-V357 HydrophobicContact CE1-CG2 3.72Å
319H91Very high90.2Very high97 Ų9750.5 Ų50.545%0.44926%0.26SS..  trans-118.1164.4170.9-55.579.3000110.9V303 N321 D322V303-H319 WeakPolarHBondContact CG1-O 3.49Å; H319-N321 PolarHBondContact O-N 3.29Å; H319-D322 PolarHBondContact N-OD2 2.97Å; H319-D322 IonicContact ND1-OD2 3.66Å; H319-D322 PolarHBondContact ND1-OD2 3.29Å; H319-D322 WeakPolarHBondContact O-CB 3.25Å; H319-D322 PolarHBondContact O-N 3Å
320E91Very high90.6Very high107 Ų10749.5 Ų49.550%0.525%0.25SC..THydrogen-bonded Turntrans-65.4133.9171.5-58.4-164.1148.300110.6R305R305-E320 VanDerWaalsContact CA-OE1 3.3Å; R305-E320 WeakPolarHBondContact CA-OE1 3.34Å
321N90.7Very high90.9Very high81 Ų8151.5 Ų51.543%0.43326%0.259SS..THydrogen-bonded Turntrans74.17.8-172.3-47.8-85.3000116.6L302 V303 H319 A360L302-N321 HydrophobicContact CD1-CB 4.4Å; L302-N321 VanDerWaalsContact CD1-O 3.25Å; L302-N321 WeakPolarHBondContact CD1-O 3.44Å; V303-N321 WeakPolarHBondContact O-CA 3.41Å; V303-N321 PolarHBondContact O-N 2.99Å; H319-N321 PolarHBondContact O-N 3.29Å; N321-A360 HydrophobicContact CB-CB 4.06Å
322D94.4Very high91Very high5 Ų549.9 Ų49.93%0.02725%0.252CS..  trans-63.5143.8164.6-81.2-8.6000111L302 V303 H319 V357 P359 A360L302-D322 WeakPolarHBondContact CA-O 3.39Å; V303-D322 HydrophobicContact CB-CB 4.49Å; V303-D322 HydrophobicContact CG2-CB 4.32Å; V303-D322 PolarHBondContact N-O 2.93Å; H319-D322 PolarHBondContact N-OD2 2.97Å; H319-D322 IonicContact ND1-OD2 3.66Å; H319-D322 PolarHBondContact ND1-OD2 3.29Å; H319-D322 WeakPolarHBondContact O-CB 3.25Å; H319-D322 PolarHBondContact O-N 3Å; D322-V357 HydrophobicContact CB-CG1 3.69Å; D322-P359 VanDerWaalsContact OD1-CA 3.3Å; D322-P359 WeakPolarHBondContact OD1-CA 3.44Å; D322-A360 PolarHBondContact OD1-N 2.97Å
323C93.7Very high91.1Very high0 Ų052 Ų520%026%0.26CS..EExtended strand (participates in β ladder)trans-116.6107.6-176.7177.50000112.2F291 L302 V325 V358F291-C323 VanDerWaalsContact CD1-SG 3.56Å; L302-C323 HydrophobicContact CD1-CB 4.35Å; C323-V325 PolarHBondContact O-N 2.83Å; C323-V358 HydrophobicContact CB-CB 4.3Å; C323-V358 PolarHBondContact N-O 2.97Å; C323-V358 PolarHBondContact O-N 3.07Å
324I94.7Very high91Very high0 Ų053.8 Ų53.80%027%0.272CS..EExtended strand (participates in β ladder)trans-74.4120.4175.7-48.4179.3000109.1I286 V288 G300 L301 V303 F318 I327 L332 F344 F355 V357I286-I324 HydrophobicContact CD1-CD1 4.21Å; V288-I324 HydrophobicContact CG1-CD1 4.18Å; G300-I324 CarbonylContact C-O 3.46Å; G300-I324 WeakPolarHBondContact CA-O 3.28Å; L301-I324 HydrophobicContact CB-CB 4.39Å; L301-I324 PolarHBondContact N-O 3.18Å; L301-I324 PolarHBondContact O-N 3.23Å; V303-I324 HydrophobicContact CG2-CD1 4.22Å; V303-I324 HydrophobicContact CG2-CG1 4.28Å; F318-I324 HydrophobicContact CD1-CD1 4.32Å; F318-I324 HydrophobicContact CD1-CG1 4.44Å; F318-I324 HydrophobicContact CE1-CD1 3.7Å; F318-I324 HydrophobicContact CE1-CG1 4.01Å; F318-I324 HydrophobicContact CZ-CD1 4.33Å; I324-I327 HydrophobicContact CG2-CG1 4.22Å; I324-L332 HydrophobicContact CB-CD1 4.37Å; I324-L332 HydrophobicContact CG2-CD1 3.9Å; I324-F344 HydrophobicContact CD1-CE2 4.45Å; I324-F344 HydrophobicContact CD1-CZ 3.91Å; I324-F355 HydrophobicContact CD1-CD1 4.25Å; I324-F355 HydrophobicContact CG2-CD1 3.88Å; I324-V357 HydrophobicContact CG1-CG2 4.36Å
325V93.8Very high91.1Very high0 Ų052 Ų520%026%0.259CS..EExtended strand (participates in β ladder)trans-109-24.1-178.2-660000113.7V272 C323 L332 H356 V358 Y366V272-V325 HydrophobicContact CG2-CG2 3.76Å; C323-V325 PolarHBondContact O-N 2.83Å; V325-L332 WeakPolarHBondContact O-CB 3.3Å; V325-L332 PolarHBondContact O-N 2.82Å; V325-H356 HydrophobicContact CG2-CB 4.1Å; V325-H356 VanDerWaalsContact CG2-O 3.31Å; V325-H356 WeakPolarHBondContact CG2-O 3.49Å; V325-H356 PolarHBondContact N-O 3.15Å; V325-V358 HydrophobicContact CG1-CG2 3.92Å; V325-V358 HydrophobicContact CG2-CG2 4.32Å; V325-Y366 HydrophobicContact CG1-CE1 3.69Å; V325-Y366 HydrophobicContact CG1-CE2 4.2Å; V325-Y366 WeakPolarHBondContact CG1-OH 3.35Å
326R94Very high91.2Very high42 Ų4257.8 Ų57.816%0.15828%0.277CS..EExtended strand (participates in β ladder)trans-143.7153.9171.1-33.3170.1-161.8140.83.8111.1D269 G330 H356D269-R326 IonicContact OD1-CZ 3.1Å; D269-R326 VanDerWaalsContact OD1-CZ 3.24Å; D269-R326 IonicContact OD1-NH1 2.75Å; D269-R326 PolarHBondContact OD1-NH1 2.64Å; D269-R326 IonicContact OD1-NH2 2.73Å; D269-R326 PolarHBondContact OD1-NH2 2.88Å; D269-R326 IonicContact OD2-NH2 3.17Å; R326-G330 CarbonylContact C-O 3.59Å; R326-G330 VanDerWaalsContact CA-O 3.25Å; R326-G330 WeakPolarHBondContact CA-O 3.41Å; R326-G330 WeakPolarHBondContact CB-O 3.17Å; R326-H356 HydrophobicContact CB-CB 3.74Å; R326-H356 HydrophobicContact CG-CB 3.83Å; R326-H356 PolarHBondContact N-O 2.82Å; R326-H356 PolarHBondContact NH1-CD2 2.75Å; R326-H356 PolarHBondContact NH1-NE2 2.87Å; R326-H356 PolarHBondContact O-N 3.3Å
327I93.4Very high91.3Very high6 Ų656 Ų563%0.03126%0.264CS..EExtended strand (participates in β ladder)trans-127.6117.4171.5-46.2174.6000107.9I324 D329 G330 L332 F344 A347 I353 F355I324-I327 HydrophobicContact CG2-CG1 4.22Å; I327-D329 PolarHBondContact O-N 3.37Å; I327-G330 PolarHBondContact N-O 3.24Å; I327-G330 WeakPolarHBondContact O-CA 3.31Å; I327-G330 PolarHBondContact O-N 2.84Å; I327-L332 HydrophobicContact CD1-CD1 4.13Å; I327-L332 HydrophobicContact CD1-CD2 4.06Å; I327-L332 HydrophobicContact CG1-CD1 3.93Å; I327-L332 HydrophobicContact CG1-CD2 4.19Å; I327-L332 HydrophobicContact CG1-CG 4.27Å; I327-F344 HydrophobicContact CD1-CB 4.45Å; I327-F344 HydrophobicContact CD1-CD1 4.28Å; I327-F344 HydrophobicContact CD1-CD2 3.31Å; I327-F344 HydrophobicContact CD1-CE1 4.41Å; I327-F344 HydrophobicContact CD1-CE2 3.46Å; I327-F344 VanDerWaalsContact CD1-CE2 3.46Å; I327-F344 HydrophobicContact CD1-CG 3.76Å; I327-F344 HydrophobicContact CD1-CZ 4.03Å; I327-A347 HydrophobicContact CG2-CB 3.52Å; I327-I353 HydrophobicContact CG2-CG2 3.77Å; I327-F355 HydrophobicContact CB-CD1 4.46Å; I327-F355 HydrophobicContact CB-CE1 4.42Å; I327-F355 HydrophobicContact CD1-CE1 4.22Å; I327-F355 HydrophobicContact CG1-CD1 4.03Å; I327-F355 HydrophobicContact CG1-CE1 4.02Å; I327-F355 HydrophobicContact CG2-CD1 4.03Å; I327-F355 HydrophobicContact CG2-CE1 3.69Å; I327-F355 HydrophobicContact CG2-CZ 4.36Å
328N90.7Very high91.4Very high39 Ų3960.7 Ų60.721%0.20929%0.285CS..THydrogen-bonded Turntrans48.1-132.7-163-56.1-21.8000109.1G330 W354N328-G330 PolarHBondContact O-N 3.14Å; N328-W354 PolarHBondContact N-O 2.62Å; N328-W354 PolarHBondContact OD1-N 2.79Å
329D86.1Confident91.3Very high168 Ų16864.8 Ų64.890%0.89830%0.304SS*.THydrogen-bonded Turntrans-76.21.5177-41.1-86.3000113.7I327I327-D329 PolarHBondContact O-N 3.37Å
330G89.8Confident91.4Very high21 Ų2160.3 Ų60.322%0.21628%0.284CS..EExtended strand (participates in β ladder)trans-93.9103.9-172.400000114.1R326 I327 N328 L332 M343R326-G330 CarbonylContact C-O 3.59Å; R326-G330 VanDerWaalsContact CA-O 3.25Å; R326-G330 WeakPolarHBondContact CA-O 3.41Å; R326-G330 WeakPolarHBondContact CB-O 3.17Å; I327-G330 PolarHBondContact N-O 3.24Å; I327-G330 WeakPolarHBondContact O-CA 3.31Å; I327-G330 PolarHBondContact O-N 2.84Å; N328-G330 PolarHBondContact O-N 3.14Å; G330-L332 PolarHBondContact O-N 3.03Å; G330-M343 VanDerWaalsContact CA-CE 3.46Å; G330-M343 VanDerWaalsContact O-CE 3.31Å; G330-M343 WeakPolarHBondContact O-CE 3.13Å
331D92.5Very high91.4Very high50 Ų5058.4 Ų58.427%0.26728%0.276SS..EExtended strand (participates in β ladder)trans-67.8125.5173.2-165.5-12.5000112R333 R335D331-R333 WeakPolarHBondContact OD1-CB 3.47Å; D331-R333 VanDerWaalsContact OD1-CG 3.24Å; D331-R333 WeakPolarHBondContact OD1-CG 3.39Å; D331-R333 PolarHBondContact OD1-N 3.32Å; D331-R333 IonicContact OD1-NE 3.48Å; D331-R333 PolarHBondContact OD1-NE 3.13Å; D331-R333 IonicContact OD2-CZ 3.76Å; D331-R333 VanDerWaalsContact OD2-CZ 3.3Å; D331-R333 IonicContact OD2-NE 3.37Å; D331-R333 PolarHBondContact OD2-NE 3.24Å; D331-R333 IonicContact OD2-NH2 2.83Å; D331-R333 PolarHBondContact OD2-NH2 2.8Å; D331-R335 VanDerWaalsContact O-CG 3.29Å; D331-R335 WeakPolarHBondContact O-CG 3.31Å
332L92.3Very high91.5Very high1 Ų159.7 Ų59.71%0.00528%0.279CS..  trans-87.5-14.1177.8-58.9179.7000112.8L301 I324 V325 I327 G330 N334 R335 A340 M343L301-L332 HydrophobicContact CB-CD1 4.4Å; L301-L332 HydrophobicContact CD1-CD1 4.08Å; L301-L332 HydrophobicContact CG-CD1 4.09Å; I324-L332 HydrophobicContact CB-CD1 4.37Å; I324-L332 HydrophobicContact CG2-CD1 3.9Å; V325-L332 WeakPolarHBondContact O-CB 3.3Å; V325-L332 PolarHBondContact O-N 2.82Å; I327-L332 HydrophobicContact CD1-CD1 4.13Å; I327-L332 HydrophobicContact CD1-CD2 4.06Å; I327-L332 HydrophobicContact CG1-CD1 3.93Å; I327-L332 HydrophobicContact CG1-CD2 4.19Å; I327-L332 HydrophobicContact CG1-CG 4.27Å; G330-L332 PolarHBondContact O-N 3.03Å; L332-N334 PolarHBondContact O-N 3.2Å; L332-R335 VanDerWaalsContact O-CB 3.31Å; L332-R335 WeakPolarHBondContact O-CB 3.28Å; L332-R335 PolarHBondContact O-N 3.23Å; L332-R335 VanDerWaalsContact O-N 3.09Å; L332-A340 HydrophobicContact CD2-CB 3.86Å; L332-M343 HydrophobicContact CD2-CE 3.68Å; L332-M343 HydrophobicContact CD2-SD 3.94Å
333R89.9Confident91.4Very high45 Ų4560.7 Ų60.717%0.1728%0.284CS..THydrogen-bonded Turntrans-60.2134.4178.7-64.9-179.9-57.7156.21.4110.4L299 D331 R335 E373L299-R333 VanDerWaalsContact O-CG 3.29Å; L299-R333 WeakPolarHBondContact O-CG 3.4Å; D331-R333 WeakPolarHBondContact OD1-CB 3.47Å; D331-R333 VanDerWaalsContact OD1-CG 3.24Å; D331-R333 WeakPolarHBondContact OD1-CG 3.39Å; D331-R333 PolarHBondContact OD1-N 3.32Å; D331-R333 IonicContact OD1-NE 3.48Å; D331-R333 PolarHBondContact OD1-NE 3.13Å; D331-R333 IonicContact OD2-CZ 3.76Å; D331-R333 VanDerWaalsContact OD2-CZ 3.3Å; D331-R333 IonicContact OD2-NE 3.37Å; D331-R333 PolarHBondContact OD2-NE 3.24Å; D331-R333 IonicContact OD2-NH2 2.83Å; D331-R333 PolarHBondContact OD2-NH2 2.8Å; R333-R335 PolarHBondContact O-N 3.44Å; R333-R335 VanDerWaalsContact O-N 3.15Å; R333-E373 IonicContact NH1-OE1 2.64Å; R333-E373 PolarHBondContact NH1-OE1 2.81Å; R333-E373 IonicContact NH1-OE2 3.74Å; R333-E373 PolarHBondContact NH1-OE2 3.47Å
334N87.2Confident91.3Very high106 Ų10662.1 Ų62.157%0.56729%0.29SS*.THydrogen-bonded Turntrans57.716.3-175.4-49.4-81000115T298 L332T298-N334 WeakPolarHBondContact O-CA 3.49Å; T298-N334 PolarHBondContact O-N 3.48Å; L332-N334 PolarHBondContact O-N 3.2Å
335R89.3Confident91.1Very high105 Ų10567.8 Ų67.840%0.39631%0.311SS..  trans-88.8149.2173.4-59.3-53.8-168.6167.8-8.6111.8T298 D331 L332 R333 Q339T298-R335 VanDerWaalsContact CB-O 3.31Å; T298-R335 WeakPolarHBondContact CB-O 3.45Å; T298-R335 WeakPolarHBondContact CG2-O 3.35Å; T298-R335 PolarHBondContact OG1-O 2.91Å; D331-R335 VanDerWaalsContact O-CG 3.29Å; D331-R335 WeakPolarHBondContact O-CG 3.31Å; L332-R335 VanDerWaalsContact O-CB 3.31Å; L332-R335 WeakPolarHBondContact O-CB 3.28Å; L332-R335 PolarHBondContact O-N 3.23Å; L332-R335 VanDerWaalsContact O-N 3.09Å; R333-R335 PolarHBondContact O-N 3.44Å; R333-R335 VanDerWaalsContact O-N 3.15Å; R335-Q339 VanDerWaalsContact NH1-OE1 3.16Å
336R89.1Confident90.9Very high210 Ų21073.5 Ų73.579%0.79234%0.338SS*.  trans-74.4150170.2-70.2-177.9175.5-114.3-3.4110.1E338 Q339 A340R336-E338 VanDerWaalsContact C-N 3.28Å; R336-E338 PolarHBondContact O-N 3Å; R336-Q339 WeakPolarHBondContact O-CB 3.31Å; R336-Q339 PolarHBondContact O-N 2.95Å; R336-A340 PolarHBondContact O-N 3.35Å
337F91.6Very high90.6Very high73 Ų7371.7 Ų71.732%0.3233%0.332SS..Hα-helixtrans-52.6-42.6179.4-172.9-114.8000112.8P290 L301 Q339 A340 Q341P290-F337 HydrophobicContact CB-CD2 4.06Å; P290-F337 HydrophobicContact CG-CD2 4.16Å; L301-F337 HydrophobicContact CD2-CD2 3.65Å; L301-F337 HydrophobicContact CD2-CE2 3.81Å; F337-Q339 VanDerWaalsContact C-N 3.33Å; F337-Q339 PolarHBondContact O-N 3.37Å; F337-A340 CarbonylContact O-C 3.55Å; F337-A340 WeakPolarHBondContact O-CB 3.37Å; F337-A340 PolarHBondContact O-N 2.9Å; F337-A340 VanDerWaalsContact O-N 3.15Å; F337-Q341 HydrophobicContact CD1-CG 4.41Å; F337-Q341 HydrophobicContact CE1-CG 4.25Å; F337-Q341 HydrophobicContact CZ-CG 4.41Å; F337-Q341 WeakPolarHBondContact O-CG 3.38Å; F337-Q341 PolarHBondContact O-N 2.87Å
338E91.7Very high90.4Very high116 Ų11674.6 Ų74.654%0.54235%0.346SS..Hα-helixtrans-58.4-41.1175.2-165.858.8-129.800113.1R336 Q341 H342 R345R336-E338 VanDerWaalsContact C-N 3.28Å; R336-E338 PolarHBondContact O-N 3Å; E338-Q341 PolarHBondContact O-N 2.81Å; E338-H342 PolarHBondContact O-N 2.96Å; E338-R345 IonicContact OE1-CZ 3.58Å; E338-R345 IonicContact OE1-NH1 3.58Å; E338-R345 IonicContact OE1-NH2 3.71Å; E338-R345 PolarHBondContact OE1-NH2 2.89Å
339Q91.5Very high90.1Very high88 Ų8881.9 Ų81.941%0.41137%0.371SS..Hα-helixtrans-69.5-39177.1-175167.619.200111R335 R336 F337 Q341 H342 M343R335-Q339 VanDerWaalsContact NH1-OE1 3.16Å; R336-Q339 WeakPolarHBondContact O-CB 3.31Å; R336-Q339 PolarHBondContact O-N 2.95Å; F337-Q339 VanDerWaalsContact C-N 3.33Å; F337-Q339 PolarHBondContact O-N 3.37Å; Q339-Q341 VanDerWaalsContact C-N 3.34Å; Q339-H342 PolarHBondContact O-N 3.48Å; Q339-M343 HydrophobicContact CG-SD 4.13Å; Q339-M343 VanDerWaalsContact O-CG 3.25Å; Q339-M343 WeakPolarHBondContact O-CG 3.17Å; Q339-M343 PolarHBondContact O-N 2.96Å
340A92.2Very high90.2Very high3 Ų375.7 Ų75.73%0.02534%0.343CS..Hα-helixtrans-64.9-37.2174.700000112.1L301 L332 R336 F337 M343 F344L301-A340 HydrophobicContact CD1-CB 3.81Å; L301-A340 HydrophobicContact CD2-CB 4.36Å; L301-A340 HydrophobicContact CG-CB 4.27Å; L332-A340 HydrophobicContact CD2-CB 3.86Å; R336-A340 PolarHBondContact O-N 3.35Å; F337-A340 CarbonylContact O-C 3.55Å; F337-A340 WeakPolarHBondContact O-CB 3.37Å; F337-A340 PolarHBondContact O-N 2.9Å; F337-A340 VanDerWaalsContact O-N 3.15Å; A340-M343 PolarHBondContact O-N 3.28Å; A340-F344 PolarHBondContact O-N 3.02Å
341Q92.1Very high90.2Very high68 Ų6885.5 Ų85.532%0.31837%0.373SS..Hα-helixtrans-63.1-43.7170.1-72.2-166.91.600111.9F337 E338 Q339 M343 F344 R345F337-Q341 HydrophobicContact CD1-CG 4.41Å; F337-Q341 HydrophobicContact CE1-CG 4.25Å; F337-Q341 HydrophobicContact CZ-CG 4.41Å; F337-Q341 WeakPolarHBondContact O-CG 3.38Å; F337-Q341 PolarHBondContact O-N 2.87Å; E338-Q341 PolarHBondContact O-N 2.81Å; Q339-Q341 VanDerWaalsContact C-N 3.34Å; Q341-M343 VanDerWaalsContact C-N 3.29Å; Q341-M343 PolarHBondContact O-N 2.9Å; Q341-F344 WeakPolarHBondContact O-CB 3.43Å; Q341-F344 PolarHBondContact O-N 3.41Å; Q341-R345 VanDerWaalsContact O-CG 3.31Å; Q341-R345 WeakPolarHBondContact O-CG 3.44Å; Q341-R345 PolarHBondContact O-N 2.93Å
342H91.7Very high90Very high107 Ų10785.4 Ų85.450%0.49537%0.374SS..Hα-helixtrans-59.8-41.4175.3-171.299.3000111.7E338 Q339 R345 Q346E338-H342 PolarHBondContact O-N 2.96Å; Q339-H342 PolarHBondContact O-N 3.48Å; H342-R345 CarbonylContact O-C 3.57Å; H342-R345 PolarHBondContact O-N 2.86Å; H342-Q346 WeakPolarHBondContact O-CB 3.48Å; H342-Q346 PolarHBondContact O-N 2.9Å
343M91.9Very high90Very high27 Ų2785.4 Ų85.413%0.13337%0.374CS..Hα-helixtrans-63.5-39.8175.8-66.616271.600111.7G330 L332 Q339 A340 Q341 Q346 A347G330-M343 VanDerWaalsContact CA-CE 3.46Å; G330-M343 VanDerWaalsContact O-CE 3.31Å; G330-M343 WeakPolarHBondContact O-CE 3.13Å; L332-M343 HydrophobicContact CD2-CE 3.68Å; L332-M343 HydrophobicContact CD2-SD 3.94Å; Q339-M343 HydrophobicContact CG-SD 4.13Å; Q339-M343 VanDerWaalsContact O-CG 3.25Å; Q339-M343 WeakPolarHBondContact O-CG 3.17Å; Q339-M343 PolarHBondContact O-N 2.96Å; A340-M343 PolarHBondContact O-N 3.28Å; Q341-M343 VanDerWaalsContact C-N 3.29Å; Q341-M343 PolarHBondContact O-N 2.9Å; M343-Q346 PolarHBondContact O-N 2.89Å; M343-A347 WeakPolarHBondContact O-CB 3.48Å; M343-A347 PolarHBondContact O-N 2.87Å
344F91.2Very high90.2Very high29 Ų2988 Ų8813%0.12738%0.384CS..Hα-helixtrans-59.5-50.9168.5-104.3-73.5000112.2L284 I286 V288 L301 I324 I327 A340 Q341 Q346 A347 M348 F355L284-F344 HydrophobicContact CD2-CE1 4.43Å; I286-F344 HydrophobicContact CD1-CE1 3.85Å; I286-F344 HydrophobicContact CD1-CZ 3.73Å; V288-F344 HydrophobicContact CG2-CE2 4.43Å; L301-F344 HydrophobicContact CD1-CD2 3.89Å; L301-F344 HydrophobicContact CD1-CE2 3.58Å; I324-F344 HydrophobicContact CD1-CE2 4.45Å; I324-F344 HydrophobicContact CD1-CZ 3.91Å; I327-F344 HydrophobicContact CD1-CB 4.45Å; I327-F344 HydrophobicContact CD1-CD1 4.28Å; I327-F344 HydrophobicContact CD1-CD2 3.31Å; I327-F344 HydrophobicContact CD1-CE1 4.41Å; I327-F344 HydrophobicContact CD1-CE2 3.46Å; I327-F344 VanDerWaalsContact CD1-CE2 3.46Å; I327-F344 HydrophobicContact CD1-CG 3.76Å; I327-F344 HydrophobicContact CD1-CZ 4.03Å; A340-F344 PolarHBondContact O-N 3.02Å; Q341-F344 WeakPolarHBondContact O-CB 3.43Å; Q341-F344 PolarHBondContact O-N 3.41Å; F344-Q346 PolarHBondContact O-N 2.81Å; F344-A347 PolarHBondContact O-N 2.86Å; F344-A347 VanDerWaalsContact O-N 3.17Å; F344-M348 VanDerWaalsContact O-CG 3.31Å; F344-M348 WeakPolarHBondContact O-CG 3.28Å; F344-M348 PolarHBondContact O-N 2.82Å; F344-F355 HydrophobicContact CD1-CE1 4.19Å; F344-F355 HydrophobicContact CD1-CZ 4.31Å; F344-F355 AromaticContact CE1-CE1 3.36Å; F344-F355 HydrophobicContact CE1-CE1 3.36Å; F344-F355 AromaticContact CE1-CZ 3.56Å; F344-F355 HydrophobicContact CE1-CZ 3.56Å; F344-F355 HydrophobicContact CE2-CE1 4.45Å; F344-F355 HydrophobicContact CZ-CD1 4.38Å; F344-F355 AromaticContact CZ-CE1 3.52Å; F344-F355 HydrophobicContact CZ-CE1 3.52Å; F344-F355 HydrophobicContact CZ-CZ 4.16Å
345R90.6Very high90.5Very high119 Ų11982.9 Ų82.945%0.44936%0.357SS..Hα-helixtrans-60.9-28.1177.4-64.2175.2-143.9153.310.8112.2E338 Q341 H342 R349E338-R345 IonicContact OE1-CZ 3.58Å; E338-R345 IonicContact OE1-NH1 3.58Å; E338-R345 IonicContact OE1-NH2 3.71Å; E338-R345 PolarHBondContact OE1-NH2 2.89Å; Q341-R345 VanDerWaalsContact O-CG 3.31Å; Q341-R345 WeakPolarHBondContact O-CG 3.44Å; Q341-R345 PolarHBondContact O-N 2.93Å; H342-R345 CarbonylContact O-C 3.57Å; H342-R345 PolarHBondContact O-N 2.86Å; R345-R349 PolarHBondContact O-NH1 3.08Å
346Q89.8Confident90.7Very high120 Ų12079.6 Ų79.656%0.56135%0.346SS*.Hα-helixtrans-78.2-43.9174-173.8177.5-200111.8H342 M343 F344 M348 R349H342-Q346 WeakPolarHBondContact O-CB 3.48Å; H342-Q346 PolarHBondContact O-N 2.9Å; M343-Q346 PolarHBondContact O-N 2.89Å; F344-Q346 PolarHBondContact O-N 2.81Å; Q346-M348 VanDerWaalsContact C-N 3.34Å; Q346-M348 PolarHBondContact O-N 3.36Å; Q346-R349 WeakPolarHBondContact O-CB 3.47Å; Q346-R349 PolarHBondContact O-N 2.96Å; Q346-R349 VanDerWaalsContact O-N 3.1Å
347A89.3Confident90.9Very high4 Ų469.6 Ų69.63%0.03331%0.308CS..Hα-helixtrans-61.8-40176.800000112.3I327 M343 F344 R349 A350 I353I327-A347 HydrophobicContact CG2-CB 3.52Å; M343-A347 WeakPolarHBondContact O-CB 3.48Å; M343-A347 PolarHBondContact O-N 2.87Å; F344-A347 PolarHBondContact O-N 2.86Å; F344-A347 VanDerWaalsContact O-N 3.17Å; A347-R349 PolarHBondContact O-N 2.93Å; A347-A350 WeakPolarHBondContact O-CB 2.99Å; A347-A350 PolarHBondContact O-N 3.03Å; A347-I353 HydrophobicContact CB-CD1 4.19Å; A347-I353 HydrophobicContact CB-CG1 4.27Å; A347-I353 HydrophobicContact CB-CG2 3.78Å; A347-I353 WeakPolarHBondContact O-CG1 3.19Å
348M87.5Confident91.1Very high67 Ų6766.1 Ų66.133%0.3329%0.293SS..THydrogen-bonded Turntrans-63.85.6173.1-65-65.5-65.800114.6N279 F344 Q346 I353N279-M348 PolarHBondContact ND2-O 3.45Å; F344-M348 VanDerWaalsContact O-CG 3.31Å; F344-M348 WeakPolarHBondContact O-CG 3.28Å; F344-M348 PolarHBondContact O-N 2.82Å; Q346-M348 VanDerWaalsContact C-N 3.34Å; Q346-M348 PolarHBondContact O-N 3.36Å; M348-I353 HydrophobicContact CG-CD1 4.3Å; M348-I353 HydrophobicContact SD-CD1 3.55Å; M348-I353 VanDerWaalsContact SD-CD1 3.55Å
349R86.1Confident91.1Very high193 Ų19362.4 Ų62.473%0.72828%0.279SS*.THydrogen-bonded Turntrans-105.8-11.5167.5-60-176.8177.8101.1-13.4113.9R345 Q346 A347R345-R349 PolarHBondContact O-NH1 3.08Å; Q346-R349 WeakPolarHBondContact O-CB 3.47Å; Q346-R349 PolarHBondContact O-N 2.96Å; Q346-R349 VanDerWaalsContact O-N 3.1Å; A347-R349 PolarHBondContact O-N 2.93Å
350A87Confident91Very high37 Ų3760.1 Ų60.131%0.30628%0.275SS..SBendtrans-81.9152.2172.400000110.3N279 A347 V352N279-A350 WeakPolarHBondContact CB-O 3.39Å; N279-A350 PolarHBondContact ND2-O 2.87Å; A347-A350 WeakPolarHBondContact O-CB 2.99Å; A347-A350 PolarHBondContact O-N 3.03Å; A350-V352 VanDerWaalsContact C-N 3.26Å; A350-V352 WeakPolarHBondContact CB-O 2.9Å; A350-V352 PolarHBondContact O-N 2.56Å
351R89.5Confident90.9Very high228 Ų22864.2 Ų64.286%0.8631%0.308SS*.SBendtrans-68.6-24.3177.2-69.5-175.9177.2-177.7-1.6113.8N279N279-R351 PolarHBondContact N-O 3.34Å
352V89.6Confident90.8Very high47 Ų4763.1 Ų63.129%0.28531%0.305SS..EExtended strand (participates in β ladder)trans-138.8138.1178.7178.50000107Q276 V277 A350 W354Q276-V352 HydrophobicContact CG-CG1 3.45Å; Q276-V352 VanDerWaalsContact CG-CG1 3.45Å; V277-V352 WeakPolarHBondContact O-CA 3.48Å; A350-V352 VanDerWaalsContact C-N 3.26Å; A350-V352 WeakPolarHBondContact CB-O 2.9Å; A350-V352 PolarHBondContact O-N 2.56Å; V352-W354 HydrophobicContact CG1-CD2 4.47Å; V352-W354 HydrophobicContact CG1-CZ2 4.06Å
353I92.2Very high90.7Very high1 Ų160.3 Ų60.31%0.00529%0.291CS..EExtended strand (participates in β ladder)trans-115136.3176.1-49.3174.4000108.9V277 I327 A347 M348 F355V277-I353 HydrophobicContact CB-CB 4.38Å; V277-I353 PolarHBondContact N-O 3.17Å; V277-I353 PolarHBondContact O-N 3.1Å; I327-I353 HydrophobicContact CG2-CG2 3.77Å; A347-I353 HydrophobicContact CB-CD1 4.19Å; A347-I353 HydrophobicContact CB-CG1 4.27Å; A347-I353 HydrophobicContact CB-CG2 3.78Å; A347-I353 WeakPolarHBondContact O-CG1 3.19Å; M348-I353 HydrophobicContact CG-CD1 4.3Å; M348-I353 HydrophobicContact SD-CD1 3.55Å; M348-I353 VanDerWaalsContact SD-CD1 3.55Å; I353-F355 HydrophobicContact CB-CD2 4.37Å; I353-F355 HydrophobicContact CB-CE2 3.77Å; I353-F355 HydrophobicContact CB-CZ 4.22Å; I353-F355 HydrophobicContact CD1-CE2 4.47Å; I353-F355 HydrophobicContact CD1-CZ 4.4Å; I353-F355 HydrophobicContact CG2-CD1 4.47Å; I353-F355 HydrophobicContact CG2-CD2 3.85Å; I353-F355 HydrophobicContact CG2-CE1 3.99Å; I353-F355 HydrophobicContact CG2-CE2 3.32Å; I353-F355 HydrophobicContact CG2-CG 4.42Å; I353-F355 HydrophobicContact CG2-CZ 3.4Å; I353-F355 VanDerWaalsContact CG2-CZ 3.4Å
354W92.8Very high90.4Very high99 Ų9965.5 Ų65.538%0.37532%0.315SS..EExtended strand (participates in β ladder)trans-110.9104.4-179.9-61.899.3000109.6L274 Q276 N328 V352L274-W354 HydrophobicContact CD1-CB 4.15Å; L274-W354 HydrophobicContact CD1-CE3 4Å; L274-W354 HydrophobicContact CD2-CE3 3.87Å; L274-W354 HydrophobicContact CD2-CZ3 4.04Å; L274-W354 HydrophobicContact CG-CE3 3.91Å; L274-W354 HydrophobicContact CG-CZ3 4.36Å; Q276-W354 HydrophobicContact CB-CE3 3.93Å; Q276-W354 HydrophobicContact CB-CH2 4.14Å; Q276-W354 HydrophobicContact CB-CZ3 3.59Å; Q276-W354 VanDerWaalsContact CD-CH2 3.44Å; Q276-W354 HydrophobicContact CG-CD2 4.47Å; Q276-W354 HydrophobicContact CG-CE3 4.05Å; Q276-W354 HydrophobicContact CG-CH2 3.69Å; Q276-W354 HydrophobicContact CG-CZ2 4.12Å; Q276-W354 HydrophobicContact CG-CZ3 3.65Å; Q276-W354 VanDerWaalsContact OE1-CH2 3.27Å; N328-W354 PolarHBondContact N-O 2.62Å; N328-W354 PolarHBondContact OD1-N 2.79Å; V352-W354 HydrophobicContact CG1-CD2 4.47Å; V352-W354 HydrophobicContact CG1-CZ2 4.06Å
355F94.2Very high90.2Very high0 Ų068.5 Ų68.50%033%0.33CS..EExtended strand (participates in β ladder)trans-94.2126.7176.2-64.9-81.8000110.2V275 V277 L284 F318 I324 I327 F344 I353 V357V275-F355 HydrophobicContact CB-CB 4.3Å; V275-F355 PolarHBondContact N-O 3.17Å; V275-F355 PolarHBondContact O-N 3.48Å; V277-F355 HydrophobicContact CB-CD2 4.3Å; V277-F355 HydrophobicContact CB-CE2 4.06Å; V277-F355 HydrophobicContact CG2-CD2 3.6Å; V277-F355 HydrophobicContact CG2-CE2 3.7Å; L284-F355 HydrophobicContact CD2-CE2 3.97Å; L284-F355 HydrophobicContact CD2-CZ 3.87Å; F318-F355 HydrophobicContact CE1-CB 4.04Å; F318-F355 HydrophobicContact CE1-CD2 4.41Å; F318-F355 HydrophobicContact CE1-CG 4.09Å; F318-F355 HydrophobicContact CE2-CD2 4.46Å; F318-F355 HydrophobicContact CZ-CB 4.05Å; F318-F355 HydrophobicContact CZ-CD1 4.24Å; F318-F355 AromaticContact CZ-CD2 3.59Å; F318-F355 HydrophobicContact CZ-CD2 3.59Å; F318-F355 HydrophobicContact CZ-CE2 4Å; F318-F355 AromaticContact CZ-CG 3.69Å; F318-F355 HydrophobicContact CZ-CG 3.69Å; F318-F355 HydrophobicContact CZ-CZ 4.5Å; I324-F355 HydrophobicContact CD1-CD1 4.25Å; I324-F355 HydrophobicContact CG2-CD1 3.88Å; I327-F355 HydrophobicContact CB-CD1 4.46Å; I327-F355 HydrophobicContact CB-CE1 4.42Å; I327-F355 HydrophobicContact CD1-CE1 4.22Å; I327-F355 HydrophobicContact CG1-CD1 4.03Å; I327-F355 HydrophobicContact CG1-CE1 4.02Å; I327-F355 HydrophobicContact CG2-CD1 4.03Å; I327-F355 HydrophobicContact CG2-CE1 3.69Å; I327-F355 HydrophobicContact CG2-CZ 4.36Å; F344-F355 HydrophobicContact CD1-CE1 4.19Å; F344-F355 HydrophobicContact CD1-CZ 4.31Å; F344-F355 AromaticContact CE1-CE1 3.36Å; F344-F355 HydrophobicContact CE1-CE1 3.36Å; F344-F355 AromaticContact CE1-CZ 3.56Å; F344-F355 HydrophobicContact CE1-CZ 3.56Å; F344-F355 HydrophobicContact CE2-CE1 4.45Å; F344-F355 HydrophobicContact CZ-CD1 4.38Å; F344-F355 AromaticContact CZ-CE1 3.52Å; F344-F355 HydrophobicContact CZ-CE1 3.52Å; F344-F355 HydrophobicContact CZ-CZ 4.16Å; I353-F355 HydrophobicContact CB-CD2 4.37Å; I353-F355 HydrophobicContact CB-CE2 3.77Å; I353-F355 HydrophobicContact CB-CZ 4.22Å; I353-F355 HydrophobicContact CD1-CE2 4.47Å; I353-F355 HydrophobicContact CD1-CZ 4.4Å; I353-F355 HydrophobicContact CG2-CD1 4.47Å; I353-F355 HydrophobicContact CG2-CD2 3.85Å; I353-F355 HydrophobicContact CG2-CE1 3.99Å; I353-F355 HydrophobicContact CG2-CE2 3.32Å; I353-F355 HydrophobicContact CG2-CG 4.42Å; I353-F355 HydrophobicContact CG2-CZ 3.4Å; I353-F355 VanDerWaalsContact CG2-CZ 3.4Å; F355-V357 HydrophobicContact CB-CG2 3.75Å
356H93.4Very high90.2Very high36 Ų3663 Ų6317%0.16731%0.309CS..EExtended strand (participates in β ladder)trans-93.2110.4169.3-71.585.7000107.4V272 V325 R326V272-H356 HydrophobicContact CG1-CB 3.6Å; V325-H356 HydrophobicContact CG2-CB 4.1Å; V325-H356 VanDerWaalsContact CG2-O 3.31Å; V325-H356 WeakPolarHBondContact CG2-O 3.49Å; V325-H356 PolarHBondContact N-O 3.15Å; R326-H356 HydrophobicContact CB-CB 3.74Å; R326-H356 HydrophobicContact CG-CB 3.83Å; R326-H356 PolarHBondContact N-O 2.82Å; R326-H356 PolarHBondContact NH1-CD2 2.75Å; R326-H356 PolarHBondContact NH1-NE2 2.87Å; R326-H356 PolarHBondContact O-N 3.3Å
357V94.2Very high90.1Very high0 Ų059.2 Ų59.20%029%0.291CS..EExtended strand (participates in β ladder)trans-122.9121.8-168-170.70000110V272 K273 V275 F318 D322 I324 F355 P359V272-V357 CarbonylContact C-O 3.26Å; K273-V357 PolarHBondContact N-O 3.45Å; K273-V357 PolarHBondContact O-N 3.37Å; V275-V357 HydrophobicContact CB-CG2 4.34Å; V275-V357 HydrophobicContact CG2-CB 4.39Å; V275-V357 HydrophobicContact CG2-CG2 3.9Å; F318-V357 HydrophobicContact CD1-CG1 4.44Å; F318-V357 HydrophobicContact CD1-CG2 4.07Å; F318-V357 HydrophobicContact CE1-CG2 3.72Å; D322-V357 HydrophobicContact CB-CG1 3.69Å; I324-V357 HydrophobicContact CG1-CG2 4.36Å; F355-V357 HydrophobicContact CB-CG2 3.75Å; V357-P359 WeakPolarHBondContact O-CD 3.49Å
358V93.9Very high89.9Confident0 Ų064.6 Ų64.60%032%0.316CS..EExtended strand (participates in β ladder)trans-77.8119.2164.7177.10000107.5L268 V272 C323 V325 N362 Y366L268-V358 HydrophobicContact CD1-CG2 4.45Å; V272-V358 HydrophobicContact CG2-CG2 3.68Å; C323-V358 HydrophobicContact CB-CB 4.3Å; C323-V358 PolarHBondContact N-O 2.97Å; C323-V358 PolarHBondContact O-N 3.07Å; V325-V358 HydrophobicContact CG1-CG2 3.92Å; V325-V358 HydrophobicContact CG2-CG2 4.32Å; V358-N362 HydrophobicContact CG1-CB 3.65Å; V358-Y366 HydrophobicContact CB-CD1 4.49Å; V358-Y366 HydrophobicContact CG1-CD1 4.44Å; V358-Y366 HydrophobicContact CG1-CG 4.21Å; V358-Y366 HydrophobicContact CG2-CD1 4.14Å; V358-Y366 HydrophobicContact CG2-CD2 4.17Å; V358-Y366 HydrophobicContact CG2-CG 3.93Å
359P92.7Very high89.8Confident38 Ų3863.9 Ų63.925%0.24731%0.313CS..  trans-61.6153.1178.8-23.735000112.5M271 K273 D322 V357 A361 N362 K363M271-P359 VanDerWaalsContact O-CD 3.31Å; M271-P359 WeakPolarHBondContact O-CD 3.38Å; K273-P359 HydrophobicContact CB-CG 4.24Å; D322-P359 VanDerWaalsContact OD1-CA 3.3Å; D322-P359 WeakPolarHBondContact OD1-CA 3.44Å; V357-P359 WeakPolarHBondContact O-CD 3.49Å; P359-A361 PolarHBondContact O-N 3.33Å; P359-A361 VanDerWaalsContact O-N 3.09Å; P359-N362 PolarHBondContact O-N 3.35Å; P359-K363 PolarHBondContact O-N 2.85Å
360A90.1Very high89.6Confident39 Ų3954.8 Ų54.832%0.32228%0.279SS..G310 helixtrans-50-38-179.500000114.1N321 D322 N362 K363N321-A360 HydrophobicContact CB-CB 4.06Å; D322-A360 PolarHBondContact OD1-N 2.97Å; A360-N362 VanDerWaalsContact C-N 3.34Å; A360-N362 PolarHBondContact O-N 3.15Å; A360-K363 WeakPolarHBondContact O-CB 3.26Å; A360-K363 PolarHBondContact O-N 3.09Å
361A89.1Confident89Confident89 Ų8957.3 Ų57.374%0.73628%0.284SS*.G310 helixtrans-64.4-33176.200000113.8P359 K363P359-A361 PolarHBondContact O-N 3.33Å; P359-A361 VanDerWaalsContact O-N 3.09Å; A361-K363 VanDerWaalsContact C-N 3.35Å
362N90.4Very high88Confident46 Ų4655.5 Ų55.525%0.24628%0.278CS..G310 helixtrans-88.8-4-177.9-68.19.3000112.5M271 V358 P359 A360 E364 Q365 Y366M271-N362 HydrophobicContact CE-CB 3.93Å; M271-N362 WeakPolarHBondContact CE-O 3.38Å; M271-N362 PolarHBondContact O-ND2 2.98Å; V358-N362 HydrophobicContact CG1-CB 3.65Å; P359-N362 PolarHBondContact O-N 3.35Å; A360-N362 VanDerWaalsContact C-N 3.34Å; A360-N362 PolarHBondContact O-N 3.15Å; N362-E364 VanDerWaalsContact C-N 3.33Å; N362-E364 PolarHBondContact O-N 3.42Å; N362-Q365 PolarHBondContact O-N 3.5Å; N362-Y366 WeakPolarHBondContact O-CB 3.47Å; N362-Y366 PolarHBondContact O-N 2.92Å
363K88.4Confident87Confident48 Ų4856 Ų5621%0.20928%0.277CS..Hα-helixtrans-57.5-39.6-173.1177.1179.2156.7-68.90113.5F291 L302 P359 A360 A361 E367F291-K363 HydrophobicContact CZ-CG 4.26Å; L302-K363 HydrophobicContact CD1-CD 3.94Å; P359-K363 PolarHBondContact O-N 2.85Å; A360-K363 WeakPolarHBondContact O-CB 3.26Å; A360-K363 PolarHBondContact O-N 3.09Å; A361-K363 VanDerWaalsContact C-N 3.35Å; K363-E367 PolarHBondContact O-N 2.8Å
364E85.8Confident85.2Confident136 Ų13662.8 Ų62.864%0.63631%0.306SS*.Hα-helixtrans-73.3-44.6-179-60.1-166.3164.800112.1N362 Y366 E367 Q368N362-E364 VanDerWaalsContact C-N 3.33Å; N362-E364 PolarHBondContact O-N 3.42Å; E364-Y366 PolarHBondContact O-N 2.95Å; E364-E367 PolarHBondContact O-N 3.27Å; E364-Q368 WeakPolarHBondContact O-CG 3.42Å; E364-Q368 PolarHBondContact O-N 2.93Å
365Q87.4Confident83Confident92 Ų9264.7 Ų64.743%0.4332%0.324SS..Hα-helixtrans-57.3-40.4172.3-66.7172.4-25.500110.8M271 N362 Q368 L369M271-Q365 HydrophobicContact CE-CB 3.39Å; M271-Q365 HydrophobicContact SD-CB 4.4Å; N362-Q365 PolarHBondContact O-N 3.5Å; Q365-Q368 PolarHBondContact O-N 3.42Å; Q365-L369 WeakPolarHBondContact O-CG 3.25Å; Q365-L369 PolarHBondContact O-N 2.79Å
366Y90.5Very high80.6Confident3 Ų371.2 Ų71.21%0.01236%0.359CS..Hα-helixtrans-67.1-40.7177.3172.8-119.4000112.6L268 F291 L299 V325 V358 N362 E364 Q368 L369 S370L268-Y366 HydrophobicContact CD1-CD2 3.6Å; L268-Y366 HydrophobicContact CD1-CE2 3.45Å; L268-Y366 VanDerWaalsContact CD1-CE2 3.45Å; F291-Y366 HydrophobicContact CD1-CE1 4.35Å; F291-Y366 HydrophobicContact CE1-CD1 4.17Å; F291-Y366 HydrophobicContact CE1-CE1 4.26Å; L299-Y366 HydrophobicContact CB-CE1 3.88Å; L299-Y366 HydrophobicContact CD1-CE1 4.29Å; L299-Y366 PolarHBondContact O-OH 2.79Å; V325-Y366 HydrophobicContact CG1-CE1 3.69Å; V325-Y366 HydrophobicContact CG1-CE2 4.2Å; V325-Y366 WeakPolarHBondContact CG1-OH 3.35Å; V358-Y366 HydrophobicContact CB-CD1 4.49Å; V358-Y366 HydrophobicContact CG1-CD1 4.44Å; V358-Y366 HydrophobicContact CG1-CG 4.21Å; V358-Y366 HydrophobicContact CG2-CD1 4.14Å; V358-Y366 HydrophobicContact CG2-CD2 4.17Å; V358-Y366 HydrophobicContact CG2-CG 3.93Å; N362-Y366 WeakPolarHBondContact O-CB 3.47Å; N362-Y366 PolarHBondContact O-N 2.92Å; E364-Y366 PolarHBondContact O-N 2.95Å; Y366-Q368 VanDerWaalsContact C-N 3.32Å; Y366-Q368 PolarHBondContact O-N 2.87Å; Y366-L369 PolarHBondContact O-N 3.42Å; Y366-S370 PolarHBondContact O-N 2.79Å
367E88.7Confident77.8Confident40 Ų4076.3 Ų76.319%0.18738%0.377CS..Hα-helixtrans-61.2-42.9172.7-162.4-177.2153.100110.8F291 L299 K363 E364 S370 Q371F291-E367 HydrophobicContact CZ-CB 4.32Å; F291-E367 HydrophobicContact CZ-CG 4.38Å; L299-E367 HydrophobicContact CD1-CG 4.08Å; K363-E367 PolarHBondContact O-N 2.8Å; E364-E367 PolarHBondContact O-N 3.27Å; E367-S370 PolarHBondContact O-N 2.86Å; E367-S370 PolarHBondContact O-OG 3Å; E367-Q371 WeakPolarHBondContact O-CG 3.45Å; E367-Q371 PolarHBondContact O-N 3.4Å
368Q84.8Confident74.7Confident118 Ų11881.1 Ų81.155%0.55141%0.411SS*.Hα-helixtrans-63.2-43.4176.2-67174.539.600112.8E364 Q365 Y366 S370 Q371 R372E364-Q368 WeakPolarHBondContact O-CG 3.42Å; E364-Q368 PolarHBondContact O-N 2.93Å; Q365-Q368 PolarHBondContact O-N 3.42Å; Y366-Q368 VanDerWaalsContact C-N 3.32Å; Y366-Q368 PolarHBondContact O-N 2.87Å; Q368-S370 VanDerWaalsContact C-N 3.35Å; Q368-S370 PolarHBondContact O-N 3.41Å; Q368-Q371 WeakPolarHBondContact O-CB 3.46Å; Q368-Q371 PolarHBondContact O-N 3.43Å; Q368-Q371 VanDerWaalsContact O-N 3.14Å; Q368-R372 PolarHBondContact O-N 3.19Å
369L85.5Confident72Confident52 Ų5287.1 Ų87.127%0.27245%0.45SS..Hα-helixtrans-61-42.3174.8-77.4175.5000111.7M271 Q365 Y366 Q371 R372 E373M271-L369 HydrophobicContact CE-CD1 4.19Å; M271-L369 HydrophobicContact SD-CD1 3.35Å; M271-L369 WeakPolarHBondContact SD-CD1 3.4Å; Q365-L369 WeakPolarHBondContact O-CG 3.25Å; Q365-L369 PolarHBondContact O-N 2.79Å; Y366-L369 PolarHBondContact O-N 3.42Å; L369-Q371 PolarHBondContact O-N 2.83Å; L369-R372 PolarHBondContact O-N 2.98Å; L369-R372 VanDerWaalsContact O-N 3.13Å; L369-E373 WeakPolarHBondContact O-CB 3.41Å; L369-E373 PolarHBondContact O-N 2.83Å
370S81.3Confident69Low2 Ų288.4 Ų88.41%0.01447%0.47CS..Hα-helixtrans-64.5-23.3176.783.40000113.7R297 L299 Y366 E367 Q368R297-S370 PolarHBondContact NH2-O 3.26Å; L299-S370 WeakPolarHBondContact CD1-OG 3.46Å; L299-S370 VanDerWaalsContact CD2-CB 3.43Å; L299-S370 WeakPolarHBondContact CD2-OG 3.43Å; Y366-S370 PolarHBondContact O-N 2.79Å; E367-S370 PolarHBondContact O-N 2.86Å; E367-S370 PolarHBondContact O-OG 3Å; Q368-S370 VanDerWaalsContact C-N 3.35Å; Q368-S370 PolarHBondContact O-N 3.41Å
371Q74.7Confident66.4Low89 Ų8997.9 Ų97.942%0.41650%0.497SS..Hα-helixtrans-79-44.4172.1-66.6174.64300110.6E367 Q368 L369 K374E367-Q371 WeakPolarHBondContact O-CG 3.45Å; E367-Q371 PolarHBondContact O-N 3.4Å; Q368-Q371 WeakPolarHBondContact O-CB 3.46Å; Q368-Q371 PolarHBondContact O-N 3.43Å; Q368-Q371 VanDerWaalsContact O-N 3.14Å; L369-Q371 PolarHBondContact O-N 2.83Å; Q371-K374 WeakPolarHBondContact O-CB 3.4Å; Q371-K374 PolarHBondContact O-N 2.83Å; Q371-K374 VanDerWaalsContact O-N 3.14Å
372R68.7Low63.7Low191 Ų191102.8 Ų102.872%0.72150%0.503SS*.Hα-helixtrans-62.9-40.3174.1-76.9-176.2168.8-178.5-3113.1Q368 L369 K374 N375Q368-R372 PolarHBondContact O-N 3.19Å; L369-R372 PolarHBondContact O-N 2.98Å; L369-R372 VanDerWaalsContact O-N 3.13Å; R372-K374 PolarHBondContact O-N 2.9Å; R372-K374 VanDerWaalsContact O-N 3.09Å; R372-N375 PolarHBondContact O-N 2.82Å
373E68Low60.8Low58 Ų58106 Ų10627%0.27153%0.529SS..Hα-helixtrans-49.6-36171.8-99.7-165.6130.200111.8R333 L369 N375 N376 Y377R333-E373 IonicContact NH1-OE1 2.64Å; R333-E373 PolarHBondContact NH1-OE1 2.81Å; R333-E373 IonicContact NH1-OE2 3.74Å; R333-E373 PolarHBondContact NH1-OE2 3.47Å; L369-E373 WeakPolarHBondContact O-CB 3.41Å; L369-E373 PolarHBondContact O-N 2.83Å; E373-N375 PolarHBondContact O-N 2.77Å; E373-N376 PolarHBondContact O-N 2.85Å; E373-Y377 HydrophobicContact CB-CD2 4.26Å; E373-Y377 HydrophobicContact CB-CE2 3.79Å; E373-Y377 HydrophobicContact CG-CE2 3.95Å; E373-Y377 WeakPolarHBondContact O-CD2 3.31Å; E373-Y377 PolarHBondContact O-N 2.89Å; E373-Y377 PolarHBondContact OE1-OH 3.49Å
374K54.5Low58.3Low143 Ų143108.1 Ų108.162%0.62255%0.548SS*.Hα-helixtrans-60.7-27.9-179.8-161.5-169.3174.5-1670113.2Q371 R372Q371-K374 WeakPolarHBondContact O-CB 3.4Å; Q371-K374 PolarHBondContact O-N 2.83Å; Q371-K374 VanDerWaalsContact O-N 3.14Å; R372-K374 PolarHBondContact O-N 2.9Å; R372-K374 VanDerWaalsContact O-N 3.09Å
375N46.3Very low55.6Low139 Ų139108.4 Ų108.474%0.74355%0.554SS**Hα-helixtrans-85-21.4177-75.410.6000112.8R372 E373R372-N375 PolarHBondContact O-N 2.82Å; E373-N375 PolarHBondContact O-N 2.77Å
376N45.2Very low53.3Low137 Ų137110 Ų11073%0.73357%0.574SS**Hα-helixtrans-99.8-8.3-173.2-71.64.4000114.3E373 S378E373-N376 PolarHBondContact O-N 2.85Å; N376-S378 PolarHBondContact O-N 3.03Å
377Y32.9Very low50.5Low143 Ų143118.3 Ų118.356%0.56161%0.613SS**  trans-73.961.6176-82.1-63.1000113.9E373E373-Y377 HydrophobicContact CB-CD2 4.26Å; E373-Y377 HydrophobicContact CB-CE2 3.79Å; E373-Y377 HydrophobicContact CG-CE2 3.95Å; E373-Y377 WeakPolarHBondContact O-CD2 3.31Å; E373-Y377 PolarHBondContact O-N 2.89Å; E373-Y377 PolarHBondContact OE1-OH 3.49Å
378S29.4Very low47.6Very low101 Ų101122.6 Ų122.671%0.70665%0.646SS**  trans-74.9127.2151.5-720000108.7N376 G380N376-S378 PolarHBondContact O-N 3.03Å; S378-G380 PolarHBondContact O-N 3.21Å
379P38.2Very low45.3Very low126 Ų126124 Ų12482%0.81866%0.662SS**  trans-76.885.9-175.830.7-34.9000111.2R381P379-R381 PolarHBondContact O-N 2.94Å
380G29.1Very low42.6Very low65 Ų65125.2 Ų125.267%0.6768%0.68SS**  trans-64.778.1169.900000111.7S378 F382S378-G380 PolarHBondContact O-N 3.21Å; G380-F382 PolarHBondContact O-N 3.35Å; G380-F382 VanDerWaalsContact O-N 3.14Å
381R35Very low40.3Very low237 Ų237132.5 Ų132.589%0.89472%0.719SS**  trans-74.9103174.5-176.7177.4-69.7-145.6-0.7109.2P379P379-R381 PolarHBondContact O-N 2.94Å
382F32.4Very low38.4Very low192 Ų192139.7 Ų139.784%0.84274%0.742SS**  trans-45.8136.9169.7-67.2-98.8000112.1G380G380-F382 PolarHBondContact O-N 3.35Å; G380-F382 VanDerWaalsContact O-N 3.14Å
383S31.1Very low36.7Very low114 Ų114135.6 Ų135.680%0.79774%0.743SS**  trans-101.3110158.5-163.20000108
384P35.1Very low35.3Very low93 Ų93138.8 Ų138.860%0.60477%0.766SS**  trans-64.1176149.731.6-32.9000109.5
385D29.2Very low34.5Very low142 Ų142135.8 Ų135.876%0.75977%0.768SS**  trans73.488.6176.8-53.3-23.4000117.1
386S39.2Very low34Very low124 Ų124136 Ų13687%0.86777%0.769SS**  trans-154.4134.2140.624.90000110.9
387H32.3Very low33.8Very low178 Ų178136.9 Ų136.982%0.82477%0.774SS**  trans-85.3163.7-164.1-62.7-86.6000114.6
388C26Very low33.9Very low130 Ų130134.1 Ų134.188%0.87878%0.781SS**  trans-54.9130.9176.7-45.80000114.3
389V38Very low34.4Very low147 Ų147134.1 Ų134.189%0.89178%0.778SS**  trans-141.4150.4147.4-168.90000108
390A28.6Very low34.2Very low79 Ų79137 Ų13765%0.65378%0.781SS**  trans-123.5168.9-171.400000114.3
391N31.9Very low34.6Very low155 Ų155137.7 Ų137.783%0.82978%0.78SS**  trans71.1110.4159.9-67.1-18.4000120.6
392R36Very low34.6Very low239 Ų239134.5 Ų134.590%0.90278%0.78SS**  -162.9126.998.2-100.8179.8167.3-157.4-5.5109.2
393S31.9Very low34.9Very low105 Ų105130.9 Ų130.973%0.73478%0.776SS**  75.8130.786.3-154.10000111.6
394V39Very low34.8Very low125 Ų125136.8 Ų136.876%0.75878%0.78SS**  cis-150.1143.350167.40000113.1
395A37.9Very low34.7Very low80 Ų80136.5 Ų136.566%0.66179%0.786SS**  trans63.9150158.100000120.4
396N36.7Very low35Very low145 Ų145134.9 Ų134.978%0.77578%0.783SS**  cis-160.3164.2-23-110-9.6000110.9
397N39.6Very low34.5Very low155 Ų155140.1 Ų140.183%0.82978%0.784SS**  trans69146.5170.5-56.7-12000116.7
398A36.4Very low34.3Very low85 Ų85139.7 Ų139.770%0.70279%0.787SS**  cis170.3162.5-27.600000107.7
399P38.9Very low34.7Very low100 Ų100138.6 Ų138.665%0.64978%0.781SS**  cis-140.1-177.5-37.541.3-25.2000113.6
400Q34.4Very low34.7Very low187 Ų187140.1 Ų140.187%0.87478%0.778SS**  trans68.8148.4156.8-71.3164.116.500118.2
401A36.4Very low35.2Very low79 Ų79142.1 Ų142.165%0.65379%0.785SS**  cis-148.1123.6-9.400000109.8
402L36.5Very low35.7Very low171 Ų171139.8 Ų139.890%0.89578%0.778SS**  86.8150.7101.6-68.1173.1000116.5
403P38.8Very low35.7Very low116 Ų116135.8 Ų135.875%0.75377%0.77SS**  trans-128.8-166.9-159.741.3-23.3000114.8
404R29Very low36Very low237 Ų237137.6 Ų137.689%0.89477%0.766SS**  trans136.9104.9131.3-168.2178.9-161.91562.7118.5
405A31.9Very low35.9Very low87 Ų87138 Ų13872%0.71976%0.763SS**  trans73.5-175.114100000119.4
406P35.6Very low35.9Very low109 Ų109140.3 Ų140.371%0.70877%0.765SS**  -143.3178-82.945.3-29000118.6
407R27.9Very low35.8Very low233 Ų233136.7 Ų136.788%0.87976%0.755SS**  trans86.9162157.3-65.5-178.8172.6178.6-2.7120.5
408L29.9Very low35.8Very low169 Ų169137.7 Ų137.789%0.88575%0.754SS**  trans78144.2173.4-59.6164.4000115.5
409S32.7Very low36.2Very low108 Ų108138.7 Ų138.776%0.75575%0.754SS**  cis-163.6158.4-9.540.80000112.1
410Q38.6Very low36.2Very low179 Ų179144.8 Ų144.884%0.83676%0.764SS**  trans-89.3164.5171.5-73.6-179-45.100113.1
411P38.4Very low36.5Very low121 Ų121142.6 Ų142.679%0.78676%0.757SS**  trans-121.8170.1131.61.321.3000113.2
412P43.2Very low36.9Very low106 Ų106143.5 Ų143.569%0.68876%0.757SS**  trans-135.2-152-141.640.9-20.8000116.4
413E37Very low36.9Very low155 Ų155143.5 Ų143.572%0.72475%0.752SS**  trans92.6141.1170.2-56.3-164.359.100116.3
414Q37.8Very low36.8Very low142 Ų142142.4 Ų142.466%0.66475%0.747SS**  cis-152.8166.6-1.6-129.3-166.666.900113.9
415L37.4Very low37Very low134 Ų134135 Ų13570%0.70274%0.736SS**  trans20.1146.3153.3-93.473.7000123.2
416D36.6Very low37.4Very low128 Ų128139.4 Ų139.468%0.68474%0.742SS**  cis-164.2168.1-8.2-147.1-15.5000114.2
417A35.6Very low37.4Very low70 Ų70138 Ų13858%0.57974%0.74SS**  trans51.6143.2149.500000123.1
418H39.8Very low37.7Very low175 Ų175132.3 Ų132.381%0.8174%0.735SS**  cis-162.4167.6-11.8-100.6-14.6000111.2
419P44.5Very low38.1Very low107 Ų107129.9 Ų129.970%0.69573%0.728SS**  trans-124.3-173.6-162.843.6-31.5000116.6
420R38.3Very low38.1Very low227 Ų227134.1 Ų134.186%0.85773%0.732SS**  trans138.1148.7155.3-78.1171.8-173.8-156.41.8112.1
421L40.1Very low38.4Very low141 Ų141131.3 Ų131.374%0.73873%0.73SS**  cis-153.5166.3-4.1-102.6157.3000110
422P44.6Very low38.4Very low98 Ų98131.3 Ų131.364%0.63673%0.73SS**  trans-114.1-148.4-171.744.8-35.9000114.6
423H38.1Very low38Very low172 Ų172130.8 Ų130.880%0.79673%0.734SS**  trans100.8145.7177.4-59.592.4000114.8
424S35.6Very low38.1Very low92 Ų92127.7 Ų127.764%0.64374%0.735SS**  cis-156.7120.5-9.4-1610000107.3
425A34.5Very low38.3Very low82 Ų82127 Ų12768%0.67874%0.743SS**  83.5160.978.300000116.4
426H40.3Very low38Very low180 Ų180124 Ų12483%0.83374%0.738SS**  trans82.2147.7176.6-53.9-77.8000119.2
427A34.6Very low37.9Very low80 Ų80126.2 Ų126.266%0.66175%0.749SS**  -178.6149-74.100000112.6
428S35Very low38.1Very low113 Ų113127.1 Ų127.179%0.7976%0.756SS**  trans66158.4165.2750000116.1
429T37Very low38Very low118 Ų118124.4 Ų124.472%0.72475%0.754SS**  cis-143.4142.524.844.90000115.8
430K33.3Very low37.8Very low196 Ų196125 Ų12585%0.85276%0.758SS**  trans33129.1143.5-67.9-179174178.70122.5
431P44.3Very low37.4Very low120 Ų120119.1 Ų119.178%0.77975%0.751SS**  trans-80.4172.6150.138.3-35.3000111.3
432P39.7Very low37.1Very low122 Ų122117.8 Ų117.879%0.79275%0.749SS**  -156.6-177.1102.342.2-24.3000116.9
433A34.7Very low36.6Very low95 Ų95120.5 Ų120.579%0.78576%0.757SS**  trans79.5111.9146.100000121.7
434A37.4Very low36.1Very low89 Ų89116.9 Ų116.974%0.73675%0.751SS**  trans-86.3-16714500000108.8
435P42.1Very low36Very low127 Ų127119.4 Ų119.483%0.82576%0.763SS**  cis-120.3-138.218.126.81000110.8
436A31.7Very low36.1Very low73 Ų73122.6 Ų122.660%0.60377%0.769SS**  cis-167.3170.67.500000113.2
437L35.8Very low36.1Very low174 Ų174121 Ų12191%0.91177%0.771SS**  trans69.8143.2157-61.2164.8000117.2
438A39.1Very low36Very low89 Ų89119.9 Ų119.974%0.73677%0.768SS**  cis-149.4168.4-4.200000112.1
439P37Very low35.9Very low118 Ų118120.7 Ų120.777%0.76677%0.774SS**  trans-123.8-151.1-167.541-22.8000112.8
440P41.5Very low35.9Very low119 Ų119119.9 Ų119.977%0.77377%0.768SS**  -121.1-141.7-58.433.5-12.8000111.3
441S28.8Very low36.2Very low103 Ų103118.8 Ų118.872%0.7276%0.76SS**  trans80.1139.2168-1040000117.1
442V34.2Very low35.9Very low114 Ų114118 Ų11869%0.69175%0.749SS**  cis-156.8162.2-12.9-111.70000110.4
443L33Very low36.2Very low155 Ų155117.1 Ų117.181%0.81274%0.742SS**  trans26.3129.3142.3-59.9164.5000118.7
444S29.2Very low36.6Very low96 Ų96121.2 Ų121.267%0.67174%0.742SS**  cis-155.1-160.69-79.90000107.8
445T33.8Very low37.3Very low144 Ų144125.3 Ų125.388%0.88374%0.743SS**  cis-152.1-170.413.4-41.40000109.1
446N35.8Very low38Very low149 Ų149124.1 Ų124.180%0.79773%0.733SS**  trans-140.3114.9-170.9-17631.2000113.9
447V40.8Very low39.6Very low146 Ų146122.2 Ų122.289%0.88572%0.72SS**  trans-153140.7165.1-165.10000107.2
448G31.7Very low41.8Very low58 Ų58119.1 Ų119.160%0.59870%0.699SS**  cis165.1115.1-9.500000111.2
449S33.2Very low44.2Very low130 Ų130123.3 Ų123.391%0.90970%0.696SS**  trans60.987.2172-158.10000118.2
450V36.4Very low46.8Very low100 Ų100120.4 Ų120.461%0.60667%0.674SS**  trans-132.5144.7166.3-178.80000110.6N452V450-N452 PolarHBondContact O-N 3.3Å; V450-N452 PolarHBondContact O-ND2 3.31Å
451Y39.1Very low49.3Very low174 Ų174118.3 Ų118.368%0.68266%0.656SS**  trans-5696.2-170.632.3-91.8000114.7D754Y451-D754 PolarHBondContact OH-OD1 2.92Å
452N39.7Very low52.4Low103 Ų103113.4 Ų113.455%0.55162%0.622SS**  trans-108.2121.5171.368.292.4000113.1V450 K454V450-N452 PolarHBondContact O-N 3.3Å; V450-N452 PolarHBondContact O-ND2 3.31Å; N452-K454 VanDerWaalsContact C-N 3.27Å; N452-K454 HydrophobicContact CB-CG 4.49Å; N452-K454 PolarHBondContact O-N 3.09Å; N452-K454 VanDerWaalsContact O-N 3.08Å; N452-K454 WeakPolarHBondContact OD1-CD 3.42Å; N452-K454 WeakPolarHBondContact OD1-CE 3.42Å; N452-K454 WeakPolarHBondContact OD1-CG 3.33Å
453T45.7Very low55.2Low104 Ų104113.1 Ų113.164%0.63861%0.613SS**  trans-82.765.9169.652.40000110.7K455T453-K455 PolarHBondContact O-N 2.86Å
454K43.8Very low58Low181 Ų181105.9 Ų105.979%0.78758%0.575SS**  trans-68.836.5172.2-81.8177.6-169.9174.50113.3N452N452-K454 VanDerWaalsContact C-N 3.27Å; N452-K454 HydrophobicContact CB-CG 4.49Å; N452-K454 PolarHBondContact O-N 3.09Å; N452-K454 VanDerWaalsContact O-N 3.08Å; N452-K454 WeakPolarHBondContact OD1-CD 3.42Å; N452-K454 WeakPolarHBondContact OD1-CE 3.42Å; N452-K454 WeakPolarHBondContact OD1-CG 3.33Å
455K51.1Low60.9Low174 Ų174106.5 Ų106.576%0.75757%0.566SS**SBendtrans-144.898.3-171.6-61.2-174.8-176.9177.40111T453T453-K455 PolarHBondContact O-N 2.86Å
456V55.8Low63.5Low103 Ų103100.8 Ų100.862%0.62453%0.529SS*.  trans53.993.4159.7-170.10000116.9E548V456-E548 HydrophobicContact CG1-CB 4.06Å; V456-E548 HydrophobicContact CG1-CG 4.44Å; V456-E548 PolarHBondContact O-N 2.78Å
457G65.3Low65.9Low32 Ų3294.5 Ų94.533%0.3350%0.5SS..EExtended strand (participates in β ladder)trans-165.6151.7167.500000112.6R546G457-R546 CarbonylContact C-O 3.6Å; G457-R546 WeakPolarHBondContact CA-O 3.37Å
458K83.1Confident68Low109 Ų10993.4 Ų93.447%0.47449%0.493SS..EExtended strand (participates in β ladder)trans-103.2125.9-174.5-76.5165.8173.1154.90110.6R546 E548K458-R546 PolarHBondContact N-O 3.29Å; K458-R546 PolarHBondContact O-N 2.83Å; K458-E548 WeakPolarHBondContact CD-OE2 3.36Å; K458-E548 WeakPolarHBondContact CE-OE2 3.39Å; K458-E548 IonicContact NZ-OE1 2.63Å; K458-E548 PolarHBondContact NZ-OE1 2.92Å; K458-E548 IonicContact NZ-OE2 2.62Å; K458-E548 PolarHBondContact NZ-OE2 2.87Å
459R89.6Confident70.5Confident177 Ų17794.7 Ų94.767%0.66848%0.484SS*.EExtended strand (participates in β ladder)trans-82135.9166.5-66.7-176.2-178.4-162.8-0.7109.1I512 V544 F545R459-I512 HydrophobicContact CG-CD1 4.28Å; R459-V544 CarbonylContact C-O 3.58Å; R459-V544 WeakPolarHBondContact CA-O 3.39Å; R459-F545 HydrophobicContact CG-CD2 4.08Å
460L91.6Very high73.2Confident57 Ų5789.3 Ų89.330%0.29845%0.449SS..EExtended strand (participates in β ladder)trans-131.9129.6-178.7-57.2168000109.8I462 V544 R546L460-I462 HydrophobicContact CB-CG1 4.47Å; L460-V544 HydrophobicContact CB-CG2 3.85Å; L460-V544 HydrophobicContact CD1-CG2 4.46Å; L460-V544 PolarHBondContact N-O 2.81Å; L460-V544 PolarHBondContact O-N 3Å; L460-R546 HydrophobicContact CD1-CB 4.45Å
461N93.8Very high75.8Confident75 Ų7585.3 Ų85.340%0.40142%0.424SS..EExtended strand (participates in β ladder)trans-94.5127.5169.5-176.5-66.3000109.5R504 S541 L542 L543N461-R504 PolarHBondContact O-NH1 3.23Å; N461-S541 PolarHBondContact ND2-OG 2.58Å; N461-L542 WeakPolarHBondContact CA-O 3.42Å; N461-L543 HydrophobicContact CB-CD1 4.39Å
462I93Very high78.3Confident1 Ų177.3 Ų77.31%0.00539%0.394CS..EExtended strand (participates in β ladder)trans-131.6121.9-173.4-59.3171.1000108.3L460 L464 D502 R504 L505 L542 V544L460-I462 HydrophobicContact CB-CG1 4.47Å; I462-L464 HydrophobicContact CG2-CD2 3.83Å; I462-L464 HydrophobicContact CG2-CG 4.12Å; I462-D502 WeakPolarHBondContact CG2-OD2 3.47Å; I462-R504 HydrophobicContact CD1-CB 3.91Å; I462-R504 HydrophobicContact CG1-CB 3.92Å; I462-R504 HydrophobicContact CG2-CB 4.22Å; I462-L505 HydrophobicContact CD1-CB 4.1Å; I462-L505 HydrophobicContact CD1-CD1 3.73Å; I462-L542 HydrophobicContact CB-CB 4.48Å; I462-L542 PolarHBondContact N-O 3.13Å; I462-L542 PolarHBondContact O-N 3.24Å; I462-V544 HydrophobicContact CD1-CG2 3.76Å
463Q93.1Very high80.8Confident108 Ų10873.5 Ų73.551%0.50537%0.373SS..EExtended strand (participates in β ladder)trans-107.6118.8-179.1-66.3-177.715.800110.1T539 V540Q463-T539 HydrophobicContact CB-CG2 3.97Å; Q463-V540 CarbonylContact C-O 3.55Å; Q463-V540 WeakPolarHBondContact CA-O 3.37Å
464L92Very high83Confident2 Ų270.4 Ų70.41%0.0136%0.355CS..EExtended strand (participates in β ladder)trans-116119.3-175.9-61.3-172.7000110.9I462 L471 F473 A498 A499 D502 L505 V540 L542I462-L464 HydrophobicContact CG2-CD2 3.83Å; I462-L464 HydrophobicContact CG2-CG 4.12Å; L464-L471 HydrophobicContact CB-CD2 4.08Å; L464-F473 HydrophobicContact CD1-CD1 4.06Å; L464-F473 HydrophobicContact CD1-CE1 3.79Å; L464-A498 HydrophobicContact CB-CB 3.96Å; L464-A499 HydrophobicContact CD1-CB 3.77Å; L464-D502 HydrophobicContact CD2-CB 3.41Å; L464-D502 VanDerWaalsContact CD2-CB 3.41Å; L464-L505 HydrophobicContact CD1-CD2 4.28Å; L464-V540 PolarHBondContact N-O 2.81Å; L464-V540 PolarHBondContact O-N 2.96Å; L464-L542 HydrophobicContact CD1-CD1 3.71Å; L464-L542 HydrophobicContact CG-CD1 4.23Å
465K90.8Very high85.3Confident109 Ų10962.7 Ų62.747%0.47432%0.322SS..EExtended strand (participates in β ladder)trans-85.3122.8175.2-163.4-170.4-175.1-1620110.9G467 A498 E537K465-G467 PolarHBondContact O-N 3.47Å; K465-A498 WeakPolarHBondContact O-CB 3.5Å; K465-E537 WeakPolarHBondContact CE-O 3.19Å; K465-E537 WeakPolarHBondContact CE-OE2 3.43Å; K465-E537 WeakPolarHBondContact CG-O 3.25Å; K465-E537 IonicContact NZ-OE2 2.72Å; K465-E537 PolarHBondContact NZ-OE2 3.14Å
466K88.9Confident87.1Confident24 Ų2454.9 Ų54.910%0.10429%0.289CS..  trans-74.487.6-174.9-174.1175.3172.4173.90112.6L471 L531 R532 T534 M536 E537 G538K466-L471 HydrophobicContact CB-CD2 3.82Å; K466-L471 HydrophobicContact CB-CG 4.36Å; K466-L471 HydrophobicContact CD-CG 4.5Å; K466-L471 HydrophobicContact CG-CD2 4.25Å; K466-L471 HydrophobicContact CG-CG 4.25Å; K466-L531 PolarHBondContact NZ-O 2.83Å; K466-R532 PolarHBondContact NZ-O 2.97Å; K466-T534 VanDerWaalsContact CD-O 3.31Å; K466-T534 WeakPolarHBondContact CD-O 3.3Å; K466-T534 WeakPolarHBondContact CE-O 3.14Å; K466-T534 PolarHBondContact NZ-O 3.36Å; K466-M536 HydrophobicContact CG-SD 4.49Å; K466-E537 WeakPolarHBondContact O-CA 3.35Å; K466-E537 PolarHBondContact O-N 2.75Å; K466-G538 WeakPolarHBondContact CB-O 3.3Å; K466-G538 PolarHBondContact N-O 2.73Å
467G84.8Confident88.5Confident18 Ų1850.4 Ų50.419%0.18626%0.263CS..BIsolated β-bridgetrans-70.9-173.6173.900000114.2K465 E469 G470 M536K465-G467 PolarHBondContact O-N 3.47Å; G467-E469 PolarHBondContact O-N 2.73Å; G467-G470 WeakPolarHBondContact O-CA 3.16Å; G467-G470 PolarHBondContact O-N 2.82Å; G467-M536 VanDerWaalsContact O-CE 3.29Å; G467-M536 WeakPolarHBondContact O-CE 3.39Å
468T86.1Confident88.8Confident123 Ų12351.8 Ų51.876%0.75526%0.258SS*.THydrogen-bonded Turntrans-53.8-38.2178.750.80000113.7G470T468-G470 PolarHBondContact O-N 3Å
469E84.7Confident87.5Confident84 Ų8452.3 Ų52.339%0.39327%0.266SS..THydrogen-bonded Turntrans-78.35177-55.7-62.114700113.5G467 R496G467-E469 PolarHBondContact O-N 2.73Å; E469-R496 HydrophobicContact CB-CB 4.25Å; E469-R496 VanDerWaalsContact CD-NE 3.34Å; E469-R496 HydrophobicContact CG-CB 4.23Å; E469-R496 IonicContact OE1-CZ 3.55Å; E469-R496 IonicContact OE1-NE 2.85Å; E469-R496 IonicContact OE1-NH2 3.3Å; E469-R496 PolarHBondContact OE1-NH2 3.33Å; E469-R496 IonicContact OE2-CZ 3.75Å; E469-R496 VanDerWaalsContact OE2-CZ 3.26Å; E469-R496 IonicContact OE2-NE 2.76Å; E469-R496 PolarHBondContact OE2-NE 2.85Å; E469-R496 IonicContact OE2-NH2 3.81Å; E469-R496 PolarHBondContact OE2-NH2 2.95Å; E469-R496 VanDerWaalsContact OE2-NH2 3.11Å
470G88.7Confident85.8Confident17 Ų1746.4 Ų46.418%0.17525%0.25CC..BIsolated β-bridgetrans67.8-157.2-172.400000113.6G467 T468 G497 A498G467-G470 WeakPolarHBondContact O-CA 3.16Å; G467-G470 PolarHBondContact O-N 2.82Å; T468-G470 PolarHBondContact O-N 3Å; G470-G497 WeakPolarHBondContact O-CA 3.42Å; G470-A498 PolarHBondContact O-N 3.22Å; G470-A498 VanDerWaalsContact O-N 3.08Å
471L91.2Very high84.2Confident17 Ų1750.4 Ų50.49%0.08928%0.277CS..THydrogen-bonded Turntrans-79.6-15.9-174.6-65.6171.7000114.2L464 K466 F473 A498 A499 L531 V540L464-L471 HydrophobicContact CB-CD2 4.08Å; K466-L471 HydrophobicContact CB-CD2 3.82Å; K466-L471 HydrophobicContact CB-CG 4.36Å; K466-L471 HydrophobicContact CD-CG 4.5Å; K466-L471 HydrophobicContact CG-CD2 4.25Å; K466-L471 HydrophobicContact CG-CG 4.25Å; L471-F473 HydrophobicContact CB-CD1 3.99Å; L471-F473 HydrophobicContact CB-CE1 3.8Å; L471-F473 HydrophobicContact CD1-CE1 4.3Å; L471-F473 PolarHBondContact O-N 2.86Å; L471-A498 HydrophobicContact CD2-CB 4.36Å; L471-A498 PolarHBondContact O-N 3.08Å; L471-A499 WeakPolarHBondContact O-CB 3.25Å; L471-A499 PolarHBondContact O-N 2.91Å; L471-L531 HydrophobicContact CD1-CB 3.91Å; L471-L531 HydrophobicContact CD1-CD2 3.78Å; L471-L531 HydrophobicContact CD1-CG 4.4Å; L471-V540 HydrophobicContact CD1-CG2 3.96Å; L471-V540 HydrophobicContact CD2-CB 4.32Å; L471-V540 HydrophobicContact CD2-CG2 3.85Å
472G90.8Very high82.3Confident5 Ų553.5 Ų53.55%0.05229%0.292CS..  trans70.827.8171.200000116.6L494 R496G472-L494 WeakPolarHBondContact O-CB 3.35Å; G472-L494 PolarHBondContact O-N 2.82Å; G472-R496 WeakPolarHBondContact CA-O 3.31Å
473F93.3Very high80.4Confident23 Ų2355.4 Ų55.410%0.10131%0.311CS..EExtended strand (participates in β ladder)trans-144158.6169.469.3-81.6000111.1L464 L471 I475 V490 N492 I493 A499 L505 L511 L531 L542L464-F473 HydrophobicContact CD1-CD1 4.06Å; L464-F473 HydrophobicContact CD1-CE1 3.79Å; L471-F473 HydrophobicContact CB-CD1 3.99Å; L471-F473 HydrophobicContact CB-CE1 3.8Å; L471-F473 HydrophobicContact CD1-CE1 4.3Å; L471-F473 PolarHBondContact O-N 2.86Å; F473-I475 HydrophobicContact CD2-CG2 3.93Å; F473-I475 HydrophobicContact CE2-CG2 3.56Å; F473-V490 HydrophobicContact CB-CG1 4.33Å; F473-V490 HydrophobicContact CD2-CG1 4.22Å; F473-V490 HydrophobicContact CD2-CG2 4.33Å; F473-N492 WeakPolarHBondContact CA-O 3.29Å; F473-I493 HydrophobicContact CB-CD1 3.92Å; F473-A499 HydrophobicContact CB-CB 4.06Å; F473-A499 HydrophobicContact CD1-CB 3.91Å; F473-A499 HydrophobicContact CG-CB 4.39Å; F473-L505 HydrophobicContact CB-CD2 4.16Å; F473-L505 HydrophobicContact CD1-CD2 3.86Å; F473-L505 HydrophobicContact CD2-CD2 3.99Å; F473-L505 HydrophobicContact CE1-CD2 4.19Å; F473-L505 HydrophobicContact CE2-CD2 4.3Å; F473-L505 HydrophobicContact CG-CD2 3.76Å; F473-L505 HydrophobicContact CZ-CD2 4.39Å; F473-L511 HydrophobicContact CE2-CD1 4.29Å; F473-L531 HydrophobicContact CE2-CD1 4.15Å; F473-L531 HydrophobicContact CZ-CD1 3.91Å; F473-L531 HydrophobicContact CZ-CD2 4.06Å; F473-L542 HydrophobicContact CE1-CD1 4Å; F473-L542 HydrophobicContact CZ-CD1 3.81Å; F473-L542 HydrophobicContact CZ-CD2 4.36Å
474S92.1Very high78.7Confident39 Ų3952.2 Ų52.227%0.27331%0.307SS..EExtended strand (participates in β ladder)trans-116.2134.2171.265.60000109.9K491 N492S474-K491 PolarHBondContact O-N 3.13Å; S474-N492 PolarHBondContact N-O 3.03Å; S474-N492 PolarHBondContact O-N 2.95Å; S474-N492 PolarHBondContact OG-N 3.26Å
475I92.1Very high77.2Confident19 Ų1952.3 Ų52.310%0.09731%0.308CS..EExtended strand (participates in β ladder)trans-88.8168.8170.965.8-179.4000111.2F473 I488 Y489 L511 Q524 V527 V528 L531F473-I475 HydrophobicContact CD2-CG2 3.93Å; F473-I475 HydrophobicContact CE2-CG2 3.56Å; I475-I488 HydrophobicContact CB-CG2 3.63Å; I475-I488 HydrophobicContact CD1-CD1 4.48Å; I475-I488 HydrophobicContact CD1-CG2 3.78Å; I475-I488 HydrophobicContact CG1-CG2 4.14Å; I475-I488 HydrophobicContact CG2-CG2 4Å; I475-Y489 CarbonylContact C-O 3.56Å; I475-Y489 WeakPolarHBondContact CA-O 3.4Å; I475-L511 HydrophobicContact CG2-CD1 3.53Å; I475-Q524 HydrophobicContact CD1-CG 4.1Å; I475-Q524 HydrophobicContact CG1-CG 4.15Å; I475-V527 HydrophobicContact CD1-CB 4.14Å; I475-V527 HydrophobicContact CD1-CG1 3.86Å; I475-V528 HydrophobicContact CD1-CG2 3.65Å; I475-V528 HydrophobicContact CG1-CG2 3.92Å; I475-L531 HydrophobicContact CD1-CD1 4.49Å; I475-L531 HydrophobicContact CG2-CD1 4.46Å
476T89.1Confident76.2Confident10 Ų1047.5 Ų47.56%0.06129%0.289CS..EExtended strand (participates in β ladder)trans-139.3128.7164.6-164.20000108Y489 K491 N749T476-Y489 PolarHBondContact N-O 2.95Å; T476-Y489 PolarHBondContact O-N 3.49Å; T476-K491 HydrophobicContact CG2-CB 3.96Å; T476-K491 HydrophobicContact CG2-CD 4.09Å; T476-K491 HydrophobicContact CG2-CG 4.47Å; T476-N749 PolarHBondContact OG1-ND2 2.95Å
477S85Confident76Confident9 Ų947.2 Ų47.26%0.06329%0.289CS..  trans-65.5174.814947.50000110D479 Q524S477-D479 WeakPolarHBondContact CB-OD1 3.3Å; S477-D479 PolarHBondContact OG-OD1 3.28Å; S477-Q524 PolarHBondContact OG-OE1 2.93Å
478R71.4Confident76.2Confident61 Ų6146.4 Ų46.423%0.2328%0.281CS..  trans-131.673.1-166.9-93.3-129.8170.7-165.41.8105.2V480 A486 Y489 M750 P751 H752R478-V480 PolarHBondContact O-N 2.94Å; R478-A486 HydrophobicContact CB-CB 3.9Å; R478-A486 VanDerWaalsContact N-CB 3.29Å; R478-A486 WeakPolarHBondContact O-CB 3.29Å; R478-Y489 HydrophobicContact CG-CD2 3.81Å; R478-Y489 HydrophobicContact CG-CE2 3.91Å; R478-Y489 VanDerWaalsContact NE-CE2 3.34Å; R478-M750 WeakPolarHBondContact CD-O 3.1Å; R478-M750 WeakPolarHBondContact CG-O 3.37Å; R478-M750 PolarHBondContact NE-O 3.26Å; R478-P751 WeakPolarHBondContact CD-O 3.42Å; R478-P751 PolarHBondContact NH1-O 3.42Å; R478-P751 WeakPolarHBondContact O-CB 3.34Å; R478-H752 WeakPolarHBondContact O-CA 3.46Å
479D55.4Low76.5Confident121 Ų12143.3 Ų43.365%0.64726%0.256SS*.  trans-79.6100.1-156.4-50.7-25.1000114.3S477S477-D479 WeakPolarHBondContact CB-OD1 3.3Å; S477-D479 PolarHBondContact OG-OD1 3.28Å
480V54.8Low76.9Confident53 Ų5339.4 Ų39.432%0.32124%0.237SC..  trans-142.1129.9154.8159.40000106.8R478 I482 P751 H752R478-V480 PolarHBondContact O-N 2.94Å; V480-I482 HydrophobicContact CG1-CB 4.17Å; V480-I482 HydrophobicContact CG1-CD1 3.77Å; V480-I482 HydrophobicContact CG1-CG1 3.74Å; V480-I482 PolarHBondContact O-N 3.19Å; V480-P751 HydrophobicContact CB-CB 4.27Å; V480-P751 HydrophobicContact CG2-CB 3.9Å; V480-P751 HydrophobicContact CG2-CG 3.95Å; V480-H752 HydrophobicContact CB-CB 4.11Å
481T58.2Low77Confident141 Ų14143.3 Ų43.387%0.86525%0.249SC*.SBendtrans-79.545.8-167.454.60000114
482I53.9Low77Confident140 Ų14046.9 Ų46.972%0.71827%0.269SS*.SBendtrans-127.868-176.1-51.4175.3000108.2V480 D753V480-I482 HydrophobicContact CG1-CB 4.17Å; V480-I482 HydrophobicContact CG1-CD1 3.77Å; V480-I482 HydrophobicContact CG1-CG1 3.74Å; V480-I482 PolarHBondContact O-N 3.19Å; I482-D753 PolarHBondContact N-OD2 2.84Å
483G52.2Low77.1Confident40 Ų4049 Ų4941%0.41228%0.279SS..SBendtrans146.9-9.6167.900000118.1D753 D754 T755G483-D753 VanDerWaalsContact C-CB 3.43Å; G483-D753 VanDerWaalsContact CA-CB 3.48Å; G483-D753 PolarHBondContact N-OD2 3.01Å; G483-D754 CarbonylContact O-C 3.42Å; G483-T755 WeakPolarHBondContact O-CB 3.47Å; G483-T755 PolarHBondContact O-N 3.09Å; G483-T755 PolarHBondContact O-OG1 2.78Å
484G57.4Low76.9Confident41 Ų4151.6 Ų51.642%0.42329%0.293SS..SBendtrans72.936.7169.300000120.7D753 T755G484-D753 VanDerWaalsContact N-CB 3.29Å; G484-D753 PolarHBondContact N-OD2 3.16Å; G484-T755 WeakPolarHBondContact CA-OG1 2.98Å
485S61.2Low76.7Confident5 Ų554.8 Ų54.84%0.03531%0.313CS..  trans179.277.6165.7-176.40000113P487 L519 G521 K522 D753 D754S485-P487 VanDerWaalsContact O-N 3.13Å; S485-L519 PolarHBondContact OG-O 2.85Å; S485-G521 VanDerWaalsContact CB-N 3.27Å; S485-G521 PolarHBondContact OG-N 3.16Å; S485-K522 PolarHBondContact OG-N 2.94Å; S485-K522 PolarHBondContact OG-O 2.83Å; S485-D753 VanDerWaalsContact N-CG 3.33Å; S485-D753 PolarHBondContact N-OD1 3.45Å; S485-D753 CarbonylContact O-C 3.59Å; S485-D754 WeakPolarHBondContact CB-O 3.49Å; S485-D754 PolarHBondContact O-N 2.88Å; S485-D754 VanDerWaalsContact O-N 3.09Å
486A69.4Low76.4Confident8 Ų861.4 Ų61.47%0.06634%0.337CS..PPolyproline II helixtrans-53.3121.9-179.200000112.7R478 I488 D753R478-A486 HydrophobicContact CB-CB 3.9Å; R478-A486 VanDerWaalsContact N-CB 3.29Å; R478-A486 WeakPolarHBondContact O-CB 3.29Å; A486-I488 WeakPolarHBondContact O-CG1 3.47Å; A486-I488 PolarHBondContact O-N 3.12Å; A486-I488 VanDerWaalsContact O-N 3.1Å; A486-D753 PolarHBondContact N-OD1 3.33Å
487P84.3Confident76.4Confident17 Ų1761 Ų6111%0.1134%0.335CS..PPolyproline II helixtrans-61.3118.8-176.724.6-30.3000108.7S485 Y489 H752S485-P487 VanDerWaalsContact O-N 3.13Å; P487-Y489 HydrophobicContact CB-CE2 4.25Å; P487-Y489 HydrophobicContact CG-CE2 4.12Å; P487-Y489 WeakPolarHBondContact O-CD2 3.25Å; P487-Y489 WeakPolarHBondContact O-CE2 3.42Å; P487-Y489 PolarHBondContact O-N 3.4Å; P487-H752 WeakPolarHBondContact CD-O 3.31Å; P487-H752 WeakPolarHBondContact CG-O 3.31Å
488I89.1Confident76.8Confident2 Ų260.9 Ų60.91%0.0133%0.334CS..PPolyproline II helixtrans-82.5120-164.4-60.8-171.3000109.8I475 A486 L511 L519 V527I475-I488 HydrophobicContact CB-CG2 3.63Å; I475-I488 HydrophobicContact CD1-CD1 4.48Å; I475-I488 HydrophobicContact CD1-CG2 3.78Å; I475-I488 HydrophobicContact CG1-CG2 4.14Å; I475-I488 HydrophobicContact CG2-CG2 4Å; A486-I488 WeakPolarHBondContact O-CG1 3.47Å; A486-I488 PolarHBondContact O-N 3.12Å; A486-I488 VanDerWaalsContact O-N 3.1Å; I488-L511 HydrophobicContact CG2-CD1 3.97Å; I488-L511 PolarHBondContact O-N 3.26Å; I488-L519 HydrophobicContact CB-CD1 4.39Å; I488-L519 HydrophobicContact CD1-CD1 4.35Å; I488-V527 HydrophobicContact CD1-CB 3.76Å; I488-V527 HydrophobicContact CD1-CG1 4.04Å; I488-V527 HydrophobicContact CD1-CG2 3.57Å
489Y92Very high77.8Confident58 Ų5858 Ų5823%0.22732%0.323CS..EExtended strand (participates in β ladder)trans-102145.4176-67.1-95.1000111I475 T476 R478 P487 K491 D509 R510I475-Y489 CarbonylContact C-O 3.56Å; I475-Y489 WeakPolarHBondContact CA-O 3.4Å; T476-Y489 PolarHBondContact N-O 2.95Å; T476-Y489 PolarHBondContact O-N 3.49Å; R478-Y489 HydrophobicContact CG-CD2 3.81Å; R478-Y489 HydrophobicContact CG-CE2 3.91Å; R478-Y489 VanDerWaalsContact NE-CE2 3.34Å; P487-Y489 HydrophobicContact CB-CE2 4.25Å; P487-Y489 HydrophobicContact CG-CE2 4.12Å; P487-Y489 WeakPolarHBondContact O-CD2 3.25Å; P487-Y489 WeakPolarHBondContact O-CE2 3.42Å; P487-Y489 PolarHBondContact O-N 3.4Å; Y489-K491 PolarHBondContact O-N 3.31Å; Y489-D509 WeakPolarHBondContact CA-O 3.35Å; Y489-R510 HydrophobicContact CD1-CB 4.06Å; Y489-R510 HydrophobicContact CE1-CB 3.8Å; Y489-R510 HydrophobicContact CE1-CG 4.44Å
490V93.1Very high79.5Confident1 Ų155.7 Ų55.71%0.00631%0.31CS..EExtended strand (participates in β ladder)trans-70.9110.5165.1-179.60000108F473 I493 L505 K506 A507 G508 D509 L511F473-V490 HydrophobicContact CB-CG1 4.33Å; F473-V490 HydrophobicContact CD2-CG1 4.22Å; F473-V490 HydrophobicContact CD2-CG2 4.33Å; V490-I493 HydrophobicContact CG1-CD1 3.62Å; V490-L505 HydrophobicContact CG1-CD2 4.25Å; V490-L505 HydrophobicContact CG1-CG 4.39Å; V490-L505 HydrophobicContact CG2-CD1 4.05Å; V490-L505 HydrophobicContact CG2-CD2 4.1Å; V490-L505 HydrophobicContact CG2-CG 4.13Å; V490-K506 WeakPolarHBondContact CB-O 3.49Å; V490-K506 WeakPolarHBondContact CG1-O 3.47Å; V490-A507 CarbonylContact O-C 3.34Å; V490-A507 WeakPolarHBondContact O-CA 3.47Å; V490-G508 PolarHBondContact O-N 2.98Å; V490-D509 HydrophobicContact CB-CB 4.42Å; V490-D509 HydrophobicContact CG2-CB 4.18Å; V490-D509 PolarHBondContact N-O 3.46Å; V490-L511 HydrophobicContact CG2-CD1 3.93Å; V490-L511 HydrophobicContact CG2-CG 4.07Å
491K91Very high81.1Confident99 Ų9960.7 Ų60.743%0.4333%0.33SS..EExtended strand (participates in β ladder)trans-78.8-54.2-176.2-179.6160.4174.2174.30111.9S474 T476 Y489 A507S474-K491 PolarHBondContact O-N 3.13Å; T476-K491 HydrophobicContact CG2-CB 3.96Å; T476-K491 HydrophobicContact CG2-CD 4.09Å; T476-K491 HydrophobicContact CG2-CG 4.47Å; Y489-K491 PolarHBondContact O-N 3.31Å; K491-A507 WeakPolarHBondContact O-CB 3.41Å
492N90.7Very high82.7Confident93 Ų9356.4 Ų56.450%0.49730%0.302SS..EExtended strand (participates in β ladder)trans-135.5144.6177.8-68.8-16.9000109.8F473 S474F473-N492 WeakPolarHBondContact CA-O 3.29Å; S474-N492 PolarHBondContact N-O 3.03Å; S474-N492 PolarHBondContact O-N 2.95Å; S474-N492 PolarHBondContact OG-N 3.26Å
493I92.6Very high84.4Confident50 Ų5051.2 Ų51.226%0.25628%0.282SS..EExtended strand (participates in β ladder)trans-89129.6157.2-51.4-58.6000107.1F473 V490 A499 I500 L505F473-I493 HydrophobicContact CB-CD1 3.92Å; V490-I493 HydrophobicContact CG1-CD1 3.62Å; I493-A499 HydrophobicContact CD1-CB 4.27Å; I493-A499 HydrophobicContact CG2-CB 4.13Å; I493-I500 HydrophobicContact CG2-CB 3.88Å; I493-L505 HydrophobicContact CD1-CB 4.16Å; I493-L505 HydrophobicContact CD1-CD2 3.89Å; I493-L505 HydrophobicContact CD1-CG 3.97Å
494L91.1Very high86.3Confident77 Ų7754.7 Ų54.740%0.40328%0.283SS..  trans-78.6151.7179.3-61.2177.3000110.4G472 R496 I500G472-L494 WeakPolarHBondContact O-CB 3.35Å; G472-L494 PolarHBondContact O-N 2.82Å; L494-R496 PolarHBondContact O-N 2.76Å; L494-I500 WeakPolarHBondContact O-CG2 3.39Å
495P87.5Confident88Confident106 Ų10652.8 Ų52.869%0.68826%0.263SS*.SBendtrans-70-1.6179.829-36.1000114.5
496R85.7Confident89.4Confident158 Ų15857.5 Ų57.560%0.59628%0.283SS*.SBendtrans-140.4150.4179.3-65.1169.469.9148.5-0.2108.5E469 G472 L494E469-R496 HydrophobicContact CB-CB 4.25Å; E469-R496 VanDerWaalsContact CD-NE 3.34Å; E469-R496 HydrophobicContact CG-CB 4.23Å; E469-R496 IonicContact OE1-CZ 3.55Å; E469-R496 IonicContact OE1-NE 2.85Å; E469-R496 IonicContact OE1-NH2 3.3Å; E469-R496 PolarHBondContact OE1-NH2 3.33Å; E469-R496 IonicContact OE2-CZ 3.75Å; E469-R496 VanDerWaalsContact OE2-CZ 3.26Å; E469-R496 IonicContact OE2-NE 2.76Å; E469-R496 PolarHBondContact OE2-NE 2.85Å; E469-R496 IonicContact OE2-NH2 3.81Å; E469-R496 PolarHBondContact OE2-NH2 2.95Å; E469-R496 VanDerWaalsContact OE2-NH2 3.11Å; G472-R496 WeakPolarHBondContact CA-O 3.31Å; L494-R496 PolarHBondContact O-N 2.76Å
497G89Confident90.4Very high2 Ų260 Ų602%0.02130%0.304CS..SBendtrans105.8177.4-179.600000115.3G470 A499 I500G470-G497 WeakPolarHBondContact O-CA 3.42Å; G497-A499 PolarHBondContact O-N 3.26Å; G497-I500 VanDerWaalsContact O-CG2 3.25Å; G497-I500 WeakPolarHBondContact O-CG2 3.4Å
498A92.3Very high90.6Very high5 Ų561.7 Ų61.74%0.04132%0.324CS..Hα-helixtrans-60.7-42.9-168.300000115L464 K465 G470 L471 I500 Q501 D502L464-A498 HydrophobicContact CB-CB 3.96Å; K465-A498 WeakPolarHBondContact O-CB 3.5Å; G470-A498 PolarHBondContact O-N 3.22Å; G470-A498 VanDerWaalsContact O-N 3.08Å; L471-A498 HydrophobicContact CD2-CB 4.36Å; L471-A498 PolarHBondContact O-N 3.08Å; A498-I500 VanDerWaalsContact C-N 3.32Å; A498-I500 PolarHBondContact O-N 2.83Å; A498-Q501 WeakPolarHBondContact O-CB 3.45Å; A498-Q501 PolarHBondContact O-N 2.81Å; A498-D502 PolarHBondContact O-N 2.71Å
499A92.5Very high90.8Very high0 Ų061.7 Ų61.70%032%0.324CS..Hα-helixtrans-63.9-33-173.400000113.7L464 L471 F473 I493 G497 G503 L505L464-A499 HydrophobicContact CD1-CB 3.77Å; L471-A499 WeakPolarHBondContact O-CB 3.25Å; L471-A499 PolarHBondContact O-N 2.91Å; F473-A499 HydrophobicContact CB-CB 4.06Å; F473-A499 HydrophobicContact CD1-CB 3.91Å; F473-A499 HydrophobicContact CG-CB 4.39Å; I493-A499 HydrophobicContact CD1-CB 4.27Å; I493-A499 HydrophobicContact CG2-CB 4.13Å; G497-A499 PolarHBondContact O-N 3.26Å; A499-G503 WeakPolarHBondContact O-CA 3.42Å; A499-G503 PolarHBondContact O-N 2.69Å; A499-L505 HydrophobicContact CB-CD2 4.03Å
500I90.7Very high90.8Very high74 Ų7463.4 Ų63.438%0.37933%0.33SS..Hα-helixtrans-80.6-20.1174.6-168.3165.4000112.9I493 L494 G497 A498I493-I500 HydrophobicContact CG2-CB 3.88Å; L494-I500 WeakPolarHBondContact O-CG2 3.39Å; G497-I500 VanDerWaalsContact O-CG2 3.25Å; G497-I500 WeakPolarHBondContact O-CG2 3.4Å; A498-I500 VanDerWaalsContact C-N 3.32Å; A498-I500 PolarHBondContact O-N 2.83Å
501Q90Very high90.8Very high158 Ų15863.5 Ų63.574%0.73833%0.331SS*.Hα-helixtrans-78.5-39.5173.3-66.4176.50.600111.8A498A498-Q501 WeakPolarHBondContact O-CB 3.45Å; A498-Q501 PolarHBondContact O-N 2.81Å
502D91.2Very high90.8Very high51 Ų5160.5 Ų60.527%0.27332%0.319SS..Hα-helixtrans-76.6-40.8174.4175.993.4000112.5I462 L464 A498 R504I462-D502 WeakPolarHBondContact CG2-OD2 3.47Å; L464-D502 HydrophobicContact CD2-CB 3.41Å; L464-D502 VanDerWaalsContact CD2-CB 3.41Å; A498-D502 PolarHBondContact O-N 2.71Å; D502-R504 VanDerWaalsContact CG-NE 3.31Å; D502-R504 PolarHBondContact O-N 3.25Å; D502-R504 VanDerWaalsContact O-N 3.1Å; D502-R504 IonicContact OD1-CZ 3.57Å; D502-R504 IonicContact OD1-NE 2.83Å; D502-R504 PolarHBondContact OD1-NE 3.14Å; D502-R504 IonicContact OD1-NH2 3.79Å; D502-R504 PolarHBondContact OD1-NH2 3.23Å; D502-R504 WeakPolarHBondContact OD2-CB 3.31Å; D502-R504 VanDerWaalsContact OD2-CG 3.26Å; D502-R504 WeakPolarHBondContact OD2-CG 3.35Å; D502-R504 IonicContact OD2-CZ 2.69Å; D502-R504 PolarHBondContact OD2-N 2.99Å; D502-R504 IonicContact OD2-NE 2.83Å; D502-R504 PolarHBondContact OD2-NE 3.18Å; D502-R504 IonicContact OD2-NH2 3.69Å
503G89.4Confident90.9Very high30 Ų3059.1 Ų59.131%0.30931%0.31SS..  trans73-7.1171.900000116.6A499 K506A499-G503 WeakPolarHBondContact O-CA 3.42Å; A499-G503 PolarHBondContact O-N 2.69Å; G503-K506 PolarHBondContact O-NZ 2.98Å
504R92Very high90.9Very high113 Ų11356.8 Ų56.843%0.42630%0.297SS..  trans-72.3-34.1178.7-61.4178.4-77.7177.6-13.6112.7N461 I462 D502 R546N461-R504 PolarHBondContact O-NH1 3.23Å; I462-R504 HydrophobicContact CD1-CB 3.91Å; I462-R504 HydrophobicContact CG1-CB 3.92Å; I462-R504 HydrophobicContact CG2-CB 4.22Å; D502-R504 VanDerWaalsContact CG-NE 3.31Å; D502-R504 PolarHBondContact O-N 3.25Å; D502-R504 VanDerWaalsContact O-N 3.1Å; D502-R504 IonicContact OD1-CZ 3.57Å; D502-R504 IonicContact OD1-NE 2.83Å; D502-R504 PolarHBondContact OD1-NE 3.14Å; D502-R504 IonicContact OD1-NH2 3.79Å; D502-R504 PolarHBondContact OD1-NH2 3.23Å; D502-R504 WeakPolarHBondContact OD2-CB 3.31Å; D502-R504 VanDerWaalsContact OD2-CG 3.26Å; D502-R504 WeakPolarHBondContact OD2-CG 3.35Å; D502-R504 IonicContact OD2-CZ 2.69Å; D502-R504 PolarHBondContact OD2-N 2.99Å; D502-R504 IonicContact OD2-NE 2.83Å; D502-R504 PolarHBondContact OD2-NE 3.18Å; D502-R504 IonicContact OD2-NH2 3.69Å; R504-R546 PolarHBondContact O-NH2 2.97Å
505L92.8Very high90.8Very high2 Ų256.1 Ų56.11%0.0129%0.294CS..  trans-73.6135.6178.6-161.672.4000110.4I462 L464 F473 V490 I493 A499 L542 V544I462-L505 HydrophobicContact CD1-CB 4.1Å; I462-L505 HydrophobicContact CD1-CD1 3.73Å; L464-L505 HydrophobicContact CD1-CD2 4.28Å; F473-L505 HydrophobicContact CB-CD2 4.16Å; F473-L505 HydrophobicContact CD1-CD2 3.86Å; F473-L505 HydrophobicContact CD2-CD2 3.99Å; F473-L505 HydrophobicContact CE1-CD2 4.19Å; F473-L505 HydrophobicContact CE2-CD2 4.3Å; F473-L505 HydrophobicContact CG-CD2 3.76Å; F473-L505 HydrophobicContact CZ-CD2 4.39Å; V490-L505 HydrophobicContact CG1-CD2 4.25Å; V490-L505 HydrophobicContact CG1-CG 4.39Å; V490-L505 HydrophobicContact CG2-CD1 4.05Å; V490-L505 HydrophobicContact CG2-CD2 4.1Å; V490-L505 HydrophobicContact CG2-CG 4.13Å; I493-L505 HydrophobicContact CD1-CB 4.16Å; I493-L505 HydrophobicContact CD1-CD2 3.89Å; I493-L505 HydrophobicContact CD1-CG 3.97Å; A499-L505 HydrophobicContact CB-CD2 4.03Å; L505-L542 HydrophobicContact CD1-CD1 4.17Å; L505-L542 HydrophobicContact CD2-CD1 4.04Å; L505-V544 HydrophobicContact CD1-CG1 3.78Å
506K91.2Very high90.8Very high104 Ų10454 Ų5445%0.45229%0.291SS..  trans-125.5155.7179.6-57.6-59.1179.7-156.40110.9V490 G503 D509V490-K506 WeakPolarHBondContact CB-O 3.49Å; V490-K506 WeakPolarHBondContact CG1-O 3.47Å; G503-K506 PolarHBondContact O-NZ 2.98Å; K506-D509 PolarHBondContact N-OD2 3.46Å; K506-D509 WeakPolarHBondContact O-CB 3.42Å; K506-D509 PolarHBondContact O-N 3.33Å
507A91.1Very high91Very high61 Ų6149.6 Ų49.650%0.50428%0.282SS..THydrogen-bonded Turntrans-61.8138.5162.700000109.4V490 K491V490-A507 CarbonylContact O-C 3.34Å; V490-A507 WeakPolarHBondContact O-CA 3.47Å; K491-A507 WeakPolarHBondContact O-CB 3.41Å
508G88.2Confident91Very high52 Ų5253.6 Ų53.654%0.53630%0.303SS..THydrogen-bonded Turntrans90.7-9.3-173.800000115.5V490 R510V490-G508 PolarHBondContact O-N 2.98Å; G508-R510 PolarHBondContact O-N 2.98Å
509D92.3Very high90.8Very high2 Ų253.8 Ų53.81%0.01130%0.303CS..PPolyproline II helixtrans-64.7127171.9-74.9-21000110.4Y489 V490 K506 V544 R546Y489-D509 WeakPolarHBondContact CA-O 3.35Å; V490-D509 HydrophobicContact CB-CB 4.42Å; V490-D509 HydrophobicContact CG2-CB 4.18Å; V490-D509 PolarHBondContact N-O 3.46Å; K506-D509 PolarHBondContact N-OD2 3.46Å; K506-D509 WeakPolarHBondContact O-CB 3.42Å; K506-D509 PolarHBondContact O-N 3.33Å; D509-V544 HydrophobicContact CB-CB 4.03Å; D509-V544 HydrophobicContact CB-CG1 4.01Å; D509-V544 HydrophobicContact CB-CG2 4.33Å; D509-R546 VanDerWaalsContact CG-NH2 3.27Å; D509-R546 IonicContact OD1-CZ 3.24Å; D509-R546 VanDerWaalsContact OD1-CZ 3.26Å; D509-R546 IonicContact OD1-NE 2.68Å; D509-R546 PolarHBondContact OD1-NE 3.3Å; D509-R546 IonicContact OD1-NH2 2.95Å; D509-R546 PolarHBondContact OD1-NH2 3.2Å; D509-R546 IonicContact OD2-CZ 3.26Å; D509-R546 IonicContact OD2-NE 3.95Å; D509-R546 IonicContact OD2-NH2 3.33Å; D509-R546 PolarHBondContact OD2-NH2 3.22Å
510R92.3Very high90.4Very high93 Ų9355.9 Ų55.935%0.35132%0.321SS..EExtended strand (participates in β ladder)trans-80.7120.1170177.5176.9173.1168.61.6108.4Y489 G508 V544 F545Y489-R510 HydrophobicContact CD1-CB 4.06Å; Y489-R510 HydrophobicContact CE1-CB 3.8Å; Y489-R510 HydrophobicContact CE1-CG 4.44Å; G508-R510 PolarHBondContact O-N 2.98Å; R510-V544 CarbonylContact O-C 3.6Å; R510-V544 WeakPolarHBondContact O-CA 3.41Å; R510-V544 WeakPolarHBondContact O-CB 3.4Å; R510-F545 HydrophobicContact CB-CB 4.46Å; R510-F545 PolarHBondContact N-O 3.38Å; R510-F545 VanDerWaalsContact N-O 3.12Å; R510-F545 PolarHBondContact O-N 2.88Å
511L92.5Very high89.8Confident4 Ų453.9 Ų53.92%0.02132%0.318CS..EExtended strand (participates in β ladder)trans-73137.8171.4-71.6154.1000109.8F473 I475 I488 V490 L519 L542 V544F473-L511 HydrophobicContact CE2-CD1 4.29Å; I475-L511 HydrophobicContact CG2-CD1 3.53Å; I488-L511 HydrophobicContact CG2-CD1 3.97Å; I488-L511 PolarHBondContact O-N 3.26Å; V490-L511 HydrophobicContact CG2-CD1 3.93Å; V490-L511 HydrophobicContact CG2-CG 4.07Å; L511-L519 HydrophobicContact CB-CD1 3.51Å; L511-L542 HydrophobicContact CD2-CB 4.12Å; L511-L542 HydrophobicContact CD2-CD1 4.32Å; L511-L542 HydrophobicContact CD2-CD2 4.09Å; L511-L542 HydrophobicContact CD2-CG 4.42Å; L511-V544 HydrophobicContact CD2-CG1 3.57Å; L511-V544 HydrophobicContact CG-CG1 4.05Å
512I91.5Very high89.5Confident35 Ų3548.6 Ų48.618%0.17929%0.293CS..EExtended strand (participates in β ladder)trans-112.9-46.8176.2-38178.4000109.7R459 L519 L543 F545R459-I512 HydrophobicContact CG-CD1 4.28Å; I512-L519 WeakPolarHBondContact O-CB 3.49Å; I512-L519 WeakPolarHBondContact O-CG 3.32Å; I512-L519 PolarHBondContact O-N 2.78Å; I512-L543 HydrophobicContact CB-CB 4.43Å; I512-L543 HydrophobicContact CB-CD2 4.21Å; I512-L543 HydrophobicContact CB-CG 4.37Å; I512-L543 HydrophobicContact CD1-CD2 3.93Å; I512-L543 HydrophobicContact CD1-CG 4.03Å; I512-L543 HydrophobicContact CG1-CG 4.47Å; I512-L543 PolarHBondContact N-O 3.39Å; I512-F545 HydrophobicContact CD1-CB 3.86Å; I512-F545 HydrophobicContact CG1-CB 4.14Å
513E93.2Very high89.1Confident65 Ų6548.2 Ų48.230%0.30429%0.294SS..EExtended strand (participates in β ladder)trans-136.2149.9-177.2-56.5166.1-160.500111.1V517 L542 L543E513-V517 CarbonylContact C-O 3.53Å; E513-V517 WeakPolarHBondContact CA-O 3.47Å; E513-L542 WeakPolarHBondContact O-CA 3.44Å; E513-L543 HydrophobicContact CB-CB 3.76Å; E513-L543 VanDerWaalsContact CD-CD2 3.49Å; E513-L543 HydrophobicContact CG-CB 4.05Å; E513-L543 HydrophobicContact CG-CD2 4.04Å; E513-L543 PolarHBondContact N-O 3.05Å; E513-L543 PolarHBondContact O-N 2.85Å; E513-L543 WeakPolarHBondContact OE1-CD2 3.15Å
514V92.5Very high89Confident0 Ų049 Ų490%029%0.29CS..EExtended strand (participates in β ladder)trans-131122.1168.8177.60000108.4G516 V517 L519 V527 L530 L531 V540 S541 L542V514-G516 PolarHBondContact O-N 2.78Å; V514-V517 PolarHBondContact N-O 3.43Å; V514-V517 WeakPolarHBondContact O-CG2 3.45Å; V514-V517 PolarHBondContact O-N 3.36Å; V514-L519 HydrophobicContact CB-CD2 4.18Å; V514-L519 HydrophobicContact CG2-CD1 4.02Å; V514-L519 HydrophobicContact CG2-CD2 3.88Å; V514-L519 HydrophobicContact CG2-CG 4.31Å; V514-V527 HydrophobicContact CG2-CG1 4.32Å; V514-L530 HydrophobicContact CB-CD2 3.83Å; V514-L530 HydrophobicContact CG1-CD2 3.76Å; V514-L530 HydrophobicContact CG1-CG 3.89Å; V514-L531 HydrophobicContact CG1-CD2 3.75Å; V514-L531 HydrophobicContact CG1-CG 4.43Å; V514-L531 HydrophobicContact CG2-CD2 4.42Å; V514-V540 HydrophobicContact CG1-CG1 3.85Å; V514-S541 CarbonylContact C-O 3.57Å; V514-S541 WeakPolarHBondContact CA-O 3.4Å; V514-L542 HydrophobicContact CB-CD2 4.43Å; V514-L542 HydrophobicContact CG1-CD2 4.2Å; V514-L542 HydrophobicContact CG2-CD2 3.81Å
515N90Very high88.8Confident63 Ų6348.8 Ų48.834%0.33729%0.294SS..THydrogen-bonded Turntrans54.433.5-175.7-66-20.5000114.4V517 V540 S541N515-V517 PolarHBondContact O-N 3.48Å; N515-V540 VanDerWaalsContact OD1-CA 3.22Å; N515-V540 WeakPolarHBondContact OD1-CA 3.45Å; N515-S541 PolarHBondContact N-O 3.33Å; N515-S541 PolarHBondContact OD1-N 3.29Å
516G87.3Confident88.6Confident61 Ų6153.8 Ų53.863%0.62932%0.317SS*.THydrogen-bonded Turntrans75.710.3-176.700000114V514V514-G516 PolarHBondContact O-N 2.78Å
517V89Confident88.5Confident67 Ų6748.9 Ų48.941%0.40630%0.296SS..EExtended strand (participates in β ladder)trans-103.7124.6171.3-150.40000108.6E513 V514 N515 L530E513-V517 CarbonylContact C-O 3.53Å; E513-V517 WeakPolarHBondContact CA-O 3.47Å; V514-V517 PolarHBondContact N-O 3.43Å; V514-V517 WeakPolarHBondContact O-CG2 3.45Å; V514-V517 PolarHBondContact O-N 3.36Å; N515-V517 PolarHBondContact O-N 3.48Å; V517-L530 HydrophobicContact CG2-CD2 4.47Å
518D90.1Very high88.5Confident85 Ų8548.1 Ų48.146%0.45529%0.285SS..EExtended strand (participates in β ladder)trans-57.9153.6176.1-158.2-25.1000111.2A520 K522D518-A520 PolarHBondContact OD1-N 2.78Å; D518-K522 WeakPolarHBondContact O-CD 3.33Å; D518-K522 VanDerWaalsContact O-CE 3.25Å; D518-K522 WeakPolarHBondContact O-CE 3.29Å; D518-K522 PolarHBondContact O-NZ 3.31Å
519L88.1Confident88.5Confident9 Ų948 Ų485%0.04728%0.276CS..  trans-105.2-5.2175.4-57.1-163.5000113.6S485 I488 L511 I512 V514 K522 V527S485-L519 PolarHBondContact OG-O 2.85Å; I488-L519 HydrophobicContact CB-CD1 4.39Å; I488-L519 HydrophobicContact CD1-CD1 4.35Å; L511-L519 HydrophobicContact CB-CD1 3.51Å; I512-L519 WeakPolarHBondContact O-CB 3.49Å; I512-L519 WeakPolarHBondContact O-CG 3.32Å; I512-L519 PolarHBondContact O-N 2.78Å; V514-L519 HydrophobicContact CB-CD2 4.18Å; V514-L519 HydrophobicContact CG2-CD1 4.02Å; V514-L519 HydrophobicContact CG2-CD2 3.88Å; V514-L519 HydrophobicContact CG2-CG 4.31Å; L519-K522 HydrophobicContact CD2-CD 4.41Å; L519-K522 PolarHBondContact O-N 2.88Å; L519-V527 HydrophobicContact CD1-CG1 3.97Å; L519-V527 HydrophobicContact CD1-CG2 4.39Å; L519-V527 HydrophobicContact CD2-CG1 4.06Å; L519-V527 HydrophobicContact CD2-CG2 3.64Å; L519-V527 HydrophobicContact CG-CG2 4.47Å
520A82.9Confident88.4Confident45 Ų4550 Ų5037%0.37229%0.286SS..THydrogen-bonded Turntrans-58.3142.4162.200000110.5D518 K522D518-A520 PolarHBondContact OD1-N 2.78Å; A520-K522 PolarHBondContact O-N 2.75Å
521G79Confident88.3Confident31 Ų3146.3 Ų46.332%0.3227%0.273SS..THydrogen-bonded Turntrans71.610.9-174.400000117S485 D754S485-G521 VanDerWaalsContact CB-N 3.27Å; S485-G521 PolarHBondContact OG-N 3.16Å; G521-D754 PolarHBondContact N-O 2.96Å
522K82.4Confident88.1Confident47 Ų4753.7 Ų53.720%0.20430%0.301CS..  trans-118139.5-170.1-66.5-169179160.90116.1S485 D518 L519 A520 V527S485-K522 PolarHBondContact OG-N 2.94Å; S485-K522 PolarHBondContact OG-O 2.83Å; D518-K522 WeakPolarHBondContact O-CD 3.33Å; D518-K522 VanDerWaalsContact O-CE 3.25Å; D518-K522 WeakPolarHBondContact O-CE 3.29Å; D518-K522 PolarHBondContact O-NZ 3.31Å; L519-K522 HydrophobicContact CD2-CD 4.41Å; L519-K522 PolarHBondContact O-N 2.88Å; A520-K522 PolarHBondContact O-N 2.75Å; K522-V527 HydrophobicContact CB-CG2 3.95Å; K522-V527 HydrophobicContact CD-CG2 4.23Å
523S84.5Confident87.9Confident44 Ų4456 Ų5631%0.30832%0.32SS..  trans-69.7155.6168.867.60000112.1E525 E526 V527S523-E525 PolarHBondContact O-N 3.44Å; S523-E526 WeakPolarHBondContact CB-OE2 3.1Å; S523-E526 PolarHBondContact N-OE2 3.3Å; S523-E526 PolarHBondContact O-N 2.83Å; S523-E526 WeakPolarHBondContact OG-CB 3.42Å; S523-E526 VanDerWaalsContact OG-CD 3.31Å; S523-E526 VanDerWaalsContact OG-CG 3.22Å; S523-E526 WeakPolarHBondContact OG-CG 3.21Å; S523-E526 PolarHBondContact OG-N 2.93Å; S523-E526 PolarHBondContact OG-OE2 2.79Å; S523-V527 WeakPolarHBondContact O-CG2 2.96Å; S523-V527 PolarHBondContact O-N 3.26Å
524Q87.1Confident87.5Confident45 Ų4553.9 Ų53.921%0.2131%0.311CS..Hα-helixtrans-57.6-38.2170.9-178.9-177.1-115.900111.1I475 S477 E526 V527 V528I475-Q524 HydrophobicContact CD1-CG 4.1Å; I475-Q524 HydrophobicContact CG1-CG 4.15Å; S477-Q524 PolarHBondContact OG-OE1 2.93Å; Q524-E526 PolarHBondContact O-N 2.81Å; Q524-V527 PolarHBondContact O-N 3.12Å; Q524-V528 HydrophobicContact CG-CG2 4.14Å; Q524-V528 WeakPolarHBondContact O-CB 3.42Å; Q524-V528 VanDerWaalsContact O-CG2 3.31Å; Q524-V528 WeakPolarHBondContact O-CG2 3.24Å; Q524-V528 PolarHBondContact O-N 3.11Å
525E87.4Confident87.1Confident110 Ų11062.1 Ų62.151%0.51435%0.347SS..Hα-helixtrans-67.2-38.2-174-72.753.9-12000111.5S523 S529S523-E525 PolarHBondContact O-N 3.44Å; E525-S529 WeakPolarHBondContact O-CB 3.06Å; E525-S529 PolarHBondContact O-N 3.04Å; E525-S529 PolarHBondContact O-OG 2.83Å
526E87.9Confident86.6Confident107 Ų10764.5 Ų64.550%0.536%0.358SS..Hα-helixtrans-66.2-43.6171.7-72.3164.7110.300111.8S523 Q524 S529 L530S523-E526 WeakPolarHBondContact CB-OE2 3.1Å; S523-E526 PolarHBondContact N-OE2 3.3Å; S523-E526 PolarHBondContact O-N 2.83Å; S523-E526 WeakPolarHBondContact OG-CB 3.42Å; S523-E526 VanDerWaalsContact OG-CD 3.31Å; S523-E526 VanDerWaalsContact OG-CG 3.22Å; S523-E526 WeakPolarHBondContact OG-CG 3.21Å; S523-E526 PolarHBondContact OG-N 2.93Å; S523-E526 PolarHBondContact OG-OE2 2.79Å; Q524-E526 PolarHBondContact O-N 2.81Å; E526-S529 CarbonylContact O-C 3.6Å; E526-S529 WeakPolarHBondContact O-CA 3.22Å; E526-S529 WeakPolarHBondContact O-CB 3.39Å; E526-S529 PolarHBondContact O-N 3.36Å; E526-L530 PolarHBondContact O-N 2.66Å
527V89.5Confident86.3Confident1 Ų166.6 Ų66.61%0.00635%0.351CS..Hα-helixtrans-70.9-41.1-178.6179.20000111.5I475 I488 V514 L519 K522 S523 Q524 S529 L530 L531I475-V527 HydrophobicContact CD1-CB 4.14Å; I475-V527 HydrophobicContact CD1-CG1 3.86Å; I488-V527 HydrophobicContact CD1-CB 3.76Å; I488-V527 HydrophobicContact CD1-CG1 4.04Å; I488-V527 HydrophobicContact CD1-CG2 3.57Å; V514-V527 HydrophobicContact CG2-CG1 4.32Å; L519-V527 HydrophobicContact CD1-CG1 3.97Å; L519-V527 HydrophobicContact CD1-CG2 4.39Å; L519-V527 HydrophobicContact CD2-CG1 4.06Å; L519-V527 HydrophobicContact CD2-CG2 3.64Å; L519-V527 HydrophobicContact CG-CG2 4.47Å; K522-V527 HydrophobicContact CB-CG2 3.95Å; K522-V527 HydrophobicContact CD-CG2 4.23Å; S523-V527 WeakPolarHBondContact O-CG2 2.96Å; S523-V527 PolarHBondContact O-N 3.26Å; Q524-V527 PolarHBondContact O-N 3.12Å; V527-S529 PolarHBondContact O-N 3.41Å; V527-L530 PolarHBondContact O-N 2.91Å; V527-L531 HydrophobicContact CG1-CD1 4.29Å; V527-L531 WeakPolarHBondContact O-CB 3.14Å; V527-L531 VanDerWaalsContact O-CG 3.22Å; V527-L531 WeakPolarHBondContact O-CG 3.36Å; V527-L531 PolarHBondContact O-N 3.19Å
528V90.3Very high86.2Confident45 Ų4564.3 Ų64.327%0.27334%0.342SS..Hα-helixtrans-58.5-35.2167176.60000110.3I475 Q524 R532I475-V528 HydrophobicContact CD1-CG2 3.65Å; I475-V528 HydrophobicContact CG1-CG2 3.92Å; Q524-V528 HydrophobicContact CG-CG2 4.14Å; Q524-V528 WeakPolarHBondContact O-CB 3.42Å; Q524-V528 VanDerWaalsContact O-CG2 3.31Å; Q524-V528 WeakPolarHBondContact O-CG2 3.24Å; Q524-V528 PolarHBondContact O-N 3.11Å; V528-R532 HydrophobicContact CG1-CG 4.33Å; V528-R532 VanDerWaalsContact O-CB 3.3Å; V528-R532 WeakPolarHBondContact O-CB 3.41Å; V528-R532 VanDerWaalsContact O-CG 3.23Å; V528-R532 WeakPolarHBondContact O-CG 3.45Å; V528-R532 PolarHBondContact O-N 3.16Å
529S89.3Confident86.2Confident50 Ų5064 Ų6435%0.3534%0.343SS..Hα-helixtrans-74.7-33.3178.8-60.10000113.6E525 E526 V527 R532 S533E525-S529 WeakPolarHBondContact O-CB 3.06Å; E525-S529 PolarHBondContact O-N 3.04Å; E525-S529 PolarHBondContact O-OG 2.83Å; E526-S529 CarbonylContact O-C 3.6Å; E526-S529 WeakPolarHBondContact O-CA 3.22Å; E526-S529 WeakPolarHBondContact O-CB 3.39Å; E526-S529 PolarHBondContact O-N 3.36Å; V527-S529 PolarHBondContact O-N 3.41Å; S529-R532 CarbonylContact O-C 3.45Å; S529-R532 PolarHBondContact O-N 3.35Å; S529-R532 PolarHBondContact OG-NH2 3.15Å; S529-S533 VanDerWaalsContact O-CB 3.25Å; S529-S533 WeakPolarHBondContact O-CB 3.35Å; S529-S533 PolarHBondContact O-N 3.17Å; S529-S533 PolarHBondContact O-OG 2.73Å
530L89.7Confident86.4Confident42 Ų4263.6 Ų63.622%0.2234%0.341CS..Hα-helixtrans-67.3-38.7170.8-177.758.1000112.1V514 V517 E526 V527 S533 T534V514-L530 HydrophobicContact CB-CD2 3.83Å; V514-L530 HydrophobicContact CG1-CD2 3.76Å; V514-L530 HydrophobicContact CG1-CG 3.89Å; V517-L530 HydrophobicContact CG2-CD2 4.47Å; E526-L530 PolarHBondContact O-N 2.66Å; V527-L530 PolarHBondContact O-N 2.91Å; L530-S533 PolarHBondContact O-OG 3.3Å; L530-T534 PolarHBondContact O-N 3.19Å; L530-T534 PolarHBondContact O-OG1 2.99Å
531L90.9Very high86.9Confident16 Ų1662.9 Ų62.98%0.08433%0.333CS..Hα-helixtrans-69.2-32.4172.3-65171.6000112K466 L471 F473 I475 V514 V527 V540 L542K466-L531 PolarHBondContact NZ-O 2.83Å; L471-L531 HydrophobicContact CD1-CB 3.91Å; L471-L531 HydrophobicContact CD1-CD2 3.78Å; L471-L531 HydrophobicContact CD1-CG 4.4Å; F473-L531 HydrophobicContact CE2-CD1 4.15Å; F473-L531 HydrophobicContact CZ-CD1 3.91Å; F473-L531 HydrophobicContact CZ-CD2 4.06Å; I475-L531 HydrophobicContact CD1-CD1 4.49Å; I475-L531 HydrophobicContact CG2-CD1 4.46Å; V514-L531 HydrophobicContact CG1-CD2 3.75Å; V514-L531 HydrophobicContact CG1-CG 4.43Å; V514-L531 HydrophobicContact CG2-CD2 4.42Å; V527-L531 HydrophobicContact CG1-CD1 4.29Å; V527-L531 WeakPolarHBondContact O-CB 3.14Å; V527-L531 VanDerWaalsContact O-CG 3.22Å; V527-L531 WeakPolarHBondContact O-CG 3.36Å; V527-L531 PolarHBondContact O-N 3.19Å; L531-V540 HydrophobicContact CD2-CG1 3.86Å; L531-L542 HydrophobicContact CD2-CD2 4.08Å
532R88.5Confident87.6Confident160 Ų16061.4 Ų61.460%0.60432%0.318SS*.Hα-helixtrans-79.1-36.2175.1-76.9-175.2-59.2-160.4-1.6113.8K466 V528 S529 T534K466-R532 PolarHBondContact NZ-O 2.97Å; V528-R532 HydrophobicContact CG1-CG 4.33Å; V528-R532 VanDerWaalsContact O-CB 3.3Å; V528-R532 WeakPolarHBondContact O-CB 3.41Å; V528-R532 VanDerWaalsContact O-CG 3.23Å; V528-R532 WeakPolarHBondContact O-CG 3.45Å; V528-R532 PolarHBondContact O-N 3.16Å; S529-R532 CarbonylContact O-C 3.45Å; S529-R532 PolarHBondContact O-N 3.35Å; S529-R532 PolarHBondContact OG-NH2 3.15Å; R532-T534 VanDerWaalsContact C-N 3.33Å; R532-T534 PolarHBondContact O-N 2.6Å
533S87.1Confident88.1Confident84 Ų8460.3 Ų60.359%0.58731%0.314SS*.Hα-helixtrans-72-25.5-176.766.90000113.3S529 L530 K535S529-S533 VanDerWaalsContact O-CB 3.25Å; S529-S533 WeakPolarHBondContact O-CB 3.35Å; S529-S533 PolarHBondContact O-N 3.17Å; S529-S533 PolarHBondContact O-OG 2.73Å; L530-S533 PolarHBondContact O-OG 3.3Å; S533-K535 PolarHBondContact O-N 3.21Å
534T83.8Confident88.6Confident19 Ų1958.2 Ų58.212%0.11730%0.299CS..SBendtrans-53.2124.9168.4-59.90000109.5K466 L530 R532 V540K466-T534 VanDerWaalsContact CD-O 3.31Å; K466-T534 WeakPolarHBondContact CD-O 3.3Å; K466-T534 WeakPolarHBondContact CE-O 3.14Å; K466-T534 PolarHBondContact NZ-O 3.36Å; L530-T534 PolarHBondContact O-N 3.19Å; L530-T534 PolarHBondContact O-OG1 2.99Å; R532-T534 VanDerWaalsContact C-N 3.33Å; R532-T534 PolarHBondContact O-N 2.6Å; T534-V540 HydrophobicContact CG2-CG2 3.7Å
535K84.3Confident88.8Confident173 Ų17358.1 Ų58.175%0.75230%0.298SS*.PPolyproline II helixtrans-58.8156.8-177.8-64.4179.4-179.7177.60111.6S533 G538S533-K535 PolarHBondContact O-N 3.21Å; K535-G538 WeakPolarHBondContact O-CA 3.46Å; K535-G538 PolarHBondContact O-N 3.05Å
536M80Confident88.8Confident113 Ų11356.8 Ų56.856%0.55729%0.289SS*.THydrogen-bonded Turntrans-54.9142.5164.7-58.8-58-72.500109.2K466 G467 G538K466-M536 HydrophobicContact CG-SD 4.49Å; G467-M536 VanDerWaalsContact O-CE 3.29Å; G467-M536 WeakPolarHBondContact O-CE 3.39Å; M536-G538 PolarHBondContact O-N 3.09Å; M536-G538 VanDerWaalsContact O-N 3.15Å
537E81.4Confident88.1Confident105 Ų10557.2 Ų57.249%0.49129%0.291SS..THydrogen-bonded Turntrans61.82.3-168.6-61.7-64.4104.500116.1K465 K466K465-E537 WeakPolarHBondContact CE-O 3.19Å; K465-E537 WeakPolarHBondContact CE-OE2 3.43Å; K465-E537 WeakPolarHBondContact CG-O 3.25Å; K465-E537 IonicContact NZ-OE2 2.72Å; K465-E537 PolarHBondContact NZ-OE2 3.14Å; K466-E537 WeakPolarHBondContact O-CA 3.35Å; K466-E537 PolarHBondContact O-N 2.75Å
538G86.3Confident86.9Confident20 Ų2061.3 Ų61.321%0.20631%0.31CS..  trans-74.4143.4174.700000113.2K466 K535 M536K466-G538 WeakPolarHBondContact CB-O 3.3Å; K466-G538 PolarHBondContact N-O 2.73Å; K535-G538 WeakPolarHBondContact O-CA 3.46Å; K535-G538 PolarHBondContact O-N 3.05Å; M536-G538 PolarHBondContact O-N 3.09Å; M536-G538 VanDerWaalsContact O-N 3.15Å
539T89.2Confident84.8Confident78 Ų7864.8 Ų64.848%0.47932%0.323SS..EExtended strand (participates in β ladder)trans-84.5134.4173.9-54.80000110.8Q463Q463-T539 HydrophobicContact CB-CG2 3.97Å
540V92.5Very high82.3Confident0 Ų066.6 Ų66.60%034%0.341CS..EExtended strand (participates in β ladder)trans-108.8124.3170.1-178.10000109.5Q463 L464 L471 V514 N515 L531 T534 L542Q463-V540 CarbonylContact C-O 3.55Å; Q463-V540 WeakPolarHBondContact CA-O 3.37Å; L464-V540 PolarHBondContact N-O 2.81Å; L464-V540 PolarHBondContact O-N 2.96Å; L471-V540 HydrophobicContact CD1-CG2 3.96Å; L471-V540 HydrophobicContact CD2-CB 4.32Å; L471-V540 HydrophobicContact CD2-CG2 3.85Å; V514-V540 HydrophobicContact CG1-CG1 3.85Å; N515-V540 VanDerWaalsContact OD1-CA 3.22Å; N515-V540 WeakPolarHBondContact OD1-CA 3.45Å; L531-V540 HydrophobicContact CD2-CG1 3.86Å; T534-V540 HydrophobicContact CG2-CG2 3.7Å; V540-L542 HydrophobicContact CG1-CD2 3.59Å; V540-L542 HydrophobicContact CG1-CG 4.2Å
541S93Very high79.6Confident31 Ų3172 Ų7222%0.21736%0.363CS..EExtended strand (participates in β ladder)trans-93.7117.4171.9179.20000110N461 V514 N515N461-S541 PolarHBondContact ND2-OG 2.58Å; V514-S541 CarbonylContact C-O 3.57Å; V514-S541 WeakPolarHBondContact CA-O 3.4Å; N515-S541 PolarHBondContact N-O 3.33Å; N515-S541 PolarHBondContact OD1-N 3.29Å
542L94.2Very high77.1Confident0 Ų079.1 Ų79.10%040%0.395CS..EExtended strand (participates in β ladder)trans-106130.8177.1-53.5176.5000109.5N461 I462 L464 F473 L505 L511 E513 V514 L531 V540N461-L542 WeakPolarHBondContact CA-O 3.42Å; I462-L542 HydrophobicContact CB-CB 4.48Å; I462-L542 PolarHBondContact N-O 3.13Å; I462-L542 PolarHBondContact O-N 3.24Å; L464-L542 HydrophobicContact CD1-CD1 3.71Å; L464-L542 HydrophobicContact CG-CD1 4.23Å; F473-L542 HydrophobicContact CE1-CD1 4Å; F473-L542 HydrophobicContact CZ-CD1 3.81Å; F473-L542 HydrophobicContact CZ-CD2 4.36Å; L505-L542 HydrophobicContact CD1-CD1 4.17Å; L505-L542 HydrophobicContact CD2-CD1 4.04Å; L511-L542 HydrophobicContact CD2-CB 4.12Å; L511-L542 HydrophobicContact CD2-CD1 4.32Å; L511-L542 HydrophobicContact CD2-CD2 4.09Å; L511-L542 HydrophobicContact CD2-CG 4.42Å; E513-L542 WeakPolarHBondContact O-CA 3.44Å; V514-L542 HydrophobicContact CB-CD2 4.43Å; V514-L542 HydrophobicContact CG1-CD2 4.2Å; V514-L542 HydrophobicContact CG2-CD2 3.81Å; L531-L542 HydrophobicContact CD2-CD2 4.08Å; V540-L542 HydrophobicContact CG1-CD2 3.59Å; V540-L542 HydrophobicContact CG1-CG 4.2Å
543L93.9Very high74.5Confident23 Ų2376.4 Ų76.412%0.1240%0.399CS..EExtended strand (participates in β ladder)trans-100.2125.3161.8-170.170.2000108.6N461 I512 E513N461-L543 HydrophobicContact CB-CD1 4.39Å; I512-L543 HydrophobicContact CB-CB 4.43Å; I512-L543 HydrophobicContact CB-CD2 4.21Å; I512-L543 HydrophobicContact CB-CG 4.37Å; I512-L543 HydrophobicContact CD1-CD2 3.93Å; I512-L543 HydrophobicContact CD1-CG 4.03Å; I512-L543 HydrophobicContact CG1-CG 4.47Å; I512-L543 PolarHBondContact N-O 3.39Å; E513-L543 HydrophobicContact CB-CB 3.76Å; E513-L543 VanDerWaalsContact CD-CD2 3.49Å; E513-L543 HydrophobicContact CG-CB 4.05Å; E513-L543 HydrophobicContact CG-CD2 4.04Å; E513-L543 PolarHBondContact N-O 3.05Å; E513-L543 PolarHBondContact O-N 2.85Å; E513-L543 WeakPolarHBondContact OE1-CD2 3.15Å
544V93.5Very high72.1Confident0 Ų084.2 Ų84.20%042%0.415CS..EExtended strand (participates in β ladder)trans-121.4146.4175.1-66.10000112.3R459 L460 I462 L505 D509 R510 L511R459-V544 CarbonylContact C-O 3.58Å; R459-V544 WeakPolarHBondContact CA-O 3.39Å; L460-V544 HydrophobicContact CB-CG2 3.85Å; L460-V544 HydrophobicContact CD1-CG2 4.46Å; L460-V544 PolarHBondContact N-O 2.81Å; L460-V544 PolarHBondContact O-N 3Å; I462-V544 HydrophobicContact CD1-CG2 3.76Å; L505-V544 HydrophobicContact CD1-CG1 3.78Å; D509-V544 HydrophobicContact CB-CB 4.03Å; D509-V544 HydrophobicContact CB-CG1 4.01Å; D509-V544 HydrophobicContact CB-CG2 4.33Å; R510-V544 CarbonylContact O-C 3.6Å; R510-V544 WeakPolarHBondContact O-CA 3.41Å; R510-V544 WeakPolarHBondContact O-CB 3.4Å; L511-V544 HydrophobicContact CD2-CG1 3.57Å; L511-V544 HydrophobicContact CG-CG1 4.05Å
545F91.3Very high69.9Low44 Ų4491.2 Ų91.219%0.19345%0.447CS..EExtended strand (participates in β ladder)trans-98.3123.7164.7-172.4-105.8000109.6R459 R510 I512 Q547R459-F545 HydrophobicContact CG-CD2 4.08Å; R510-F545 HydrophobicContact CB-CB 4.46Å; R510-F545 PolarHBondContact N-O 3.38Å; R510-F545 VanDerWaalsContact N-O 3.12Å; R510-F545 PolarHBondContact O-N 2.88Å; I512-F545 HydrophobicContact CD1-CB 3.86Å; I512-F545 HydrophobicContact CG1-CB 4.14Å; F545-Q547 HydrophobicContact CE1-CB 3.99Å
546R88.2Confident67.6Low81 Ų8191.4 Ų91.431%0.30645%0.452SS..EExtended strand (participates in β ladder)trans-112108.4169-171.4174.6-62.7152.37.8108.2G457 K458 L460 R504 D509 E548G457-R546 CarbonylContact C-O 3.6Å; G457-R546 WeakPolarHBondContact CA-O 3.37Å; K458-R546 PolarHBondContact N-O 3.29Å; K458-R546 PolarHBondContact O-N 2.83Å; L460-R546 HydrophobicContact CD1-CB 4.45Å; R504-R546 PolarHBondContact O-NH2 2.97Å; D509-R546 VanDerWaalsContact CG-NH2 3.27Å; D509-R546 IonicContact OD1-CZ 3.24Å; D509-R546 VanDerWaalsContact OD1-CZ 3.26Å; D509-R546 IonicContact OD1-NE 2.68Å; D509-R546 PolarHBondContact OD1-NE 3.3Å; D509-R546 IonicContact OD1-NH2 2.95Å; D509-R546 PolarHBondContact OD1-NH2 3.2Å; D509-R546 IonicContact OD2-CZ 3.26Å; D509-R546 IonicContact OD2-NE 3.95Å; D509-R546 IonicContact OD2-NH2 3.33Å; D509-R546 PolarHBondContact OD2-NH2 3.22Å; R546-E548 PolarHBondContact O-N 3.05Å
547Q73.3Confident65.3Low116 Ų11694.2 Ų94.254%0.54247%0.469SS..EExtended strand (participates in β ladder)trans-62.2126.8171.7-173.9168.5-15.600108.3F545 E549F545-Q547 HydrophobicContact CE1-CB 3.99Å; Q547-E549 VanDerWaalsContact C-N 3.28Å; Q547-E549 HydrophobicContact CG-CG 4.24Å; Q547-E549 PolarHBondContact O-N 2.87Å
548E63.3Low63.2Low88 Ų8893 Ų9341%0.41148%0.477SS..  trans-93.572.2-179.9-179.3161.6-134.100107.7V456 K458 R546 A550V456-E548 HydrophobicContact CG1-CB 4.06Å; V456-E548 HydrophobicContact CG1-CG 4.44Å; V456-E548 PolarHBondContact O-N 2.78Å; K458-E548 WeakPolarHBondContact CD-OE2 3.36Å; K458-E548 WeakPolarHBondContact CE-OE2 3.39Å; K458-E548 IonicContact NZ-OE1 2.63Å; K458-E548 PolarHBondContact NZ-OE1 2.92Å; K458-E548 IonicContact NZ-OE2 2.62Å; K458-E548 PolarHBondContact NZ-OE2 2.87Å; R546-E548 PolarHBondContact O-N 3.05Å; E548-A550 PolarHBondContact O-N 2.85Å
549E47.5Very low60.8Low118 Ų118100.4 Ų100.455%0.55151%0.507SS*.  trans-59.4126.5168-76.7-149.8-112.500109.2Q547 F551Q547-E549 VanDerWaalsContact C-N 3.28Å; Q547-E549 HydrophobicContact CG-CG 4.24Å; Q547-E549 PolarHBondContact O-N 2.87Å; E549-F551 HydrophobicContact CB-CD2 3.61Å; E549-F551 HydrophobicContact CB-CE2 3.82Å; E549-F551 VanDerWaalsContact CD-CE2 3.48Å; E549-F551 HydrophobicContact CG-CE2 4.26Å; E549-F551 PolarHBondContact O-N 3.15Å; E549-F551 WeakPolarHBondContact OE2-CE2 3.48Å
550A35.8Very low58.3Low87 Ų87100.8 Ų100.872%0.71951%0.511SS*.  trans-74.936.3-178.800000112.9E548 H552E548-A550 PolarHBondContact O-N 2.85Å; A550-H552 PolarHBondContact O-N 2.83Å; A550-H552 PolarHBondContact O-ND1 3.38Å
551F34.7Very low55.3Low156 Ų156105.9 Ų105.968%0.68455%0.546SS*.  trans-54.1114.6161.2-72.7-64.7000108E549 P553E549-F551 HydrophobicContact CB-CD2 3.61Å; E549-F551 HydrophobicContact CB-CE2 3.82Å; E549-F551 VanDerWaalsContact CD-CE2 3.48Å; E549-F551 HydrophobicContact CG-CE2 4.26Å; E549-F551 PolarHBondContact O-N 3.15Å; E549-F551 WeakPolarHBondContact OE2-CE2 3.48Å; F551-P553 VanDerWaalsContact C-CD 3.43Å; F551-P553 WeakPolarHBondContact O-CD 3.41Å
552H36.9Very low52.5Low165 Ų165111.7 Ų111.776%0.76457%0.57SS**  trans-91.393.1163.9-75.530.5000107.7A550 R554A550-H552 PolarHBondContact O-N 2.83Å; A550-H552 PolarHBondContact O-ND1 3.38Å; H552-R554 VanDerWaalsContact C-N 3.3Å; H552-R554 PolarHBondContact O-N 3.29Å
553P35.1Very low49.7Very low104 Ų104118.9 Ų118.968%0.67561%0.605SS**  trans-63.6101.5154.329.4-31.1000106.2F551 E555F551-P553 VanDerWaalsContact C-CD 3.43Å; F551-P553 WeakPolarHBondContact O-CD 3.41Å; P553-E555 PolarHBondContact O-N 3.13Å
554R35.9Very low46.9Very low248 Ų248125.2 Ų125.294%0.93663%0.634SS**  trans-77.258.5171.1-173.5168.3-105.1-128.2-4.3109.4H552H552-R554 VanDerWaalsContact C-N 3.3Å; H552-R554 PolarHBondContact O-N 3.29Å
555E38.4Very low44.1Very low166 Ų166130.9 Ų130.978%0.77667%0.669SS**  trans-112.899.3173.8-67.4-162.9177.200109.6P553 N557P553-E555 PolarHBondContact O-N 3.13Å; E555-N557 PolarHBondContact O-N 3.46Å
556M34.7Very low41.5Very low177 Ų177134.3 Ų134.387%0.87270%0.696SS**  trans3873.2139.5-159.3165.373.100118.5A558M556-A558 PolarHBondContact O-N 3.48Å
557N33.2Very low39.1Very low171 Ų171139.2 Ų139.291%0.91472%0.719SS**  trans-81.394.2150-968000109.7E555E555-N557 PolarHBondContact O-N 3.46Å
558A36.5Very low37.3Very low80 Ų80141.5 Ų141.566%0.66173%0.73SS**  trans-96.5124.5140.400000105M556M556-A558 PolarHBondContact O-N 3.48Å
559E34.9Very low36Very low175 Ų175142.9 Ų142.982%0.81875%0.745SS**  178.9176.376.8-94.7-130.3113.500108.4
560P36.7Very low35.4Very low87 Ų87146.7 Ų146.757%0.56576%0.759SS**  cis-138.4176.1-45.939-22.6000113
561S30.7Very low35.5Very low106 Ų106146.9 Ų146.974%0.74176%0.761SS**  trans65.6159.8166.8-71.80000116.6
562Q34.6Very low35.7Very low153 Ų153148.6 Ų148.672%0.71577%0.771SS**  cis-153.9145.92.9-135.2166.778.100110.6
563M35Very low36Very low151 Ų151148.8 Ų148.874%0.74478%0.778SS**  trans63.8151.6165-60.2-175.3174.900117.3
564Q35.9Very low36.4Very low156 Ų156152.7 Ų152.773%0.72979%0.787SS**  cis-167.8154.9-15.5-100.8-176104.800105.1
565T33.9Very low37.1Very low119 Ų119146.5 Ų146.573%0.7377%0.772SS**  cis-157.9164.3-1.85.80000108.8
566P35.9Very low37.8Very low117 Ų117142.9 Ų142.976%0.7676%0.762SS**  trans-111.1170.1-163.141.4-35.2000117
567K39.5Very low38.9Very low183 Ų183138.4 Ų138.480%0.79674%0.744SS**  trans-156.9117.3149.3-102.2177.4175.1-179.20108
568E34.6Very low40.3Very low165 Ų165133.7 Ų133.777%0.77172%0.719SS**  60.3121.490.2-62.7179.6150.900112
569T35Very low41.5Very low117 Ų117131 Ų13172%0.71869%0.694SS**  cis-167.3140.544.5-53.10000113.8
570K36.6Very low42.7Very low197 Ų197129.3 Ų129.386%0.85770%0.698SS**  trans57.6133.8155.6-74.9175.4-178.5-176.50124
571A35.9Very low44Very low92 Ų92129 Ų12976%0.7669%0.692SS**  trans67.3158.6143.200000118.1
572E40.9Very low45.7Very low192 Ų192125.7 Ų125.790%0.89767%0.674SS**  cis-133159.116-66.8163.2150.100112.3
573D41.8Very low47.8Very low168 Ų168121.2 Ų121.290%0.89866%0.657SS**  trans-94.4112.8-177.3-76.7-79.3000113.1
574E44.8Very low50.1Low187 Ų187117.1 Ų117.187%0.87463%0.634SS**  trans-157137160.6-78.6-69.3-161.200108.2
575D49.1Very low52.5Low117 Ų117111.9 Ų111.963%0.62661%0.609SS**  cis-121.4132.5-17.6153.138.2000107V577D575-V577 WeakPolarHBondContact OD1-CG2 3.11Å; D575-V577 PolarHBondContact OD1-N 3.09Å
576V52.9Low55.2Low91 Ų91108.7 Ų108.755%0.55259%0.585SS**  trans-144.886.7167.9-173.40000109.7L578 E585V576-L578 HydrophobicContact CG1-CD2 3.78Å; V576-L578 HydrophobicContact CG1-CG 4.32Å; V576-L578 PolarHBondContact O-N 3.13Å; V576-E585 HydrophobicContact CG1-CB 4.21Å
577V58.9Low57.8Low83 Ų83105.1 Ų105.150%0.50356%0.559SS.*  trans-62.5106.5170.4-171.60000110D575 F586D575-V577 WeakPolarHBondContact OD1-CG2 3.11Å; D575-V577 PolarHBondContact OD1-N 3.09Å; V577-F586 HydrophobicContact CB-CB 4.33Å; V577-F586 HydrophobicContact CG1-CD2 3.99Å; V577-F586 WeakPolarHBondContact O-CB 3.49Å; V577-F586 WeakPolarHBondContact O-CD2 3.34Å; V577-F586 PolarHBondContact O-N 3.21Å
578L62.8Low60.4Low72 Ų72100.1 Ų100.138%0.37755%0.545SS..BIsolated β-bridgetrans-84.8149175.1-63.9178.4000111.4V576 R584 I684V576-L578 HydrophobicContact CG1-CD2 3.78Å; V576-L578 HydrophobicContact CG1-CG 4.32Å; V576-L578 PolarHBondContact O-N 3.13Å; L578-R584 WeakPolarHBondContact CA-O 3.23Å; L578-I684 HydrophobicContact CD2-CD1 3.37Å
579T62Low63.1Low23 Ų2393 Ų9314%0.14151%0.511CS..  trans-60.9143.8160.5-61.30000109D581 G582 R584 F586T579-D581 WeakPolarHBondContact CB-OD1 3.3Å; T579-D581 HydrophobicContact CG2-CB 4.43Å; T579-D581 WeakPolarHBondContact CG2-OD1 3.45Å; T579-D581 PolarHBondContact O-N 3.03Å; T579-G582 WeakPolarHBondContact O-CA 3.13Å; T579-G582 PolarHBondContact O-N 2.73Å; T579-R584 PolarHBondContact N-O 3.46Å; T579-F586 VanDerWaalsContact OG1-CE2 3.25Å; T579-F586 WeakPolarHBondContact OG1-CE2 3.5Å; T579-F586 VanDerWaalsContact OG1-CZ 3.31Å; T579-F586 WeakPolarHBondContact OG1-CZ 3.21Å
580P59.1Low65.8Low140 Ų14091.2 Ų91.291%0.90949%0.494SS*.THydrogen-bonded Turntrans-61.3-7179.921.9-34.3000115.3
581D64.4Low68.2Low81 Ų8181.8 Ų81.843%0.43345%0.454SS..THydrogen-bonded Turntrans-86.2-5.5168.769.715.7000113.8T579 T583 R584T579-D581 WeakPolarHBondContact CB-OD1 3.3Å; T579-D581 HydrophobicContact CG2-CB 4.43Å; T579-D581 WeakPolarHBondContact CG2-OD1 3.45Å; T579-D581 PolarHBondContact O-N 3.03Å; D581-T583 HydrophobicContact CB-CG2 4.23Å; D581-T583 WeakPolarHBondContact O-CG2 3.46Å; D581-T583 PolarHBondContact O-N 2.76Å; D581-T583 VanDerWaalsContact O-N 3.14Å; D581-T583 WeakPolarHBondContact OD1-CA 3.41Å; D581-T583 WeakPolarHBondContact OD1-CB 3.42Å; D581-T583 PolarHBondContact OD1-N 3Å; D581-T583 PolarHBondContact OD1-OG1 3.15Å; D581-T583 PolarHBondContact OD2-OG1 2.93Å; D581-T583 VanDerWaalsContact OD2-OG1 3.07Å; D581-R584 IonicContact OD2-NH2 3.95Å
582G67.1Low70.6Confident36 Ų3681 Ų8137%0.37144%0.441SS..SBendtrans69.4-3.8-176.100000115.4T579T579-G582 WeakPolarHBondContact O-CA 3.13Å; T579-G582 PolarHBondContact O-N 2.73Å
583T76.9Confident72.5Confident59 Ų5972.6 Ų72.636%0.36240%0.402SS..SBendtrans-87.5-14-169.674.10000114.2D581 R683 I684D581-T583 HydrophobicContact CB-CG2 4.23Å; D581-T583 WeakPolarHBondContact O-CG2 3.46Å; D581-T583 PolarHBondContact O-N 2.76Å; D581-T583 VanDerWaalsContact O-N 3.14Å; D581-T583 WeakPolarHBondContact OD1-CA 3.41Å; D581-T583 WeakPolarHBondContact OD1-CB 3.42Å; D581-T583 PolarHBondContact OD1-N 3Å; D581-T583 PolarHBondContact OD1-OG1 3.15Å; D581-T583 PolarHBondContact OD2-OG1 2.93Å; D581-T583 VanDerWaalsContact OD2-OG1 3.07Å; T583-R683 WeakPolarHBondContact O-CA 3.45Å; T583-I684 PolarHBondContact O-N 3.37Å
584R83.6Confident73.7Confident65 Ų6568.8 Ų68.825%0.24538%0.382CS..EExtended strand (participates in β ladder)trans-137.3137.4-175.6-61.3170.7-129.4-156.86.2112.3L578 T579 D581 A681 R682 R683L578-R584 WeakPolarHBondContact CA-O 3.23Å; T579-R584 PolarHBondContact N-O 3.46Å; D581-R584 IonicContact OD2-NH2 3.95Å; R584-A681 HydrophobicContact CB-CB 4.38Å; R584-R682 CarbonylContact C-O 3.54Å; R584-R682 WeakPolarHBondContact CA-O 3.25Å; R584-R682 WeakPolarHBondContact CB-O 3.48Å; R584-R683 HydrophobicContact CG-CG 3.9Å
585E87.7Confident74.4Confident45 Ų4567.7 Ų67.721%0.2138%0.381CS..EExtended strand (participates in β ladder)trans-83.5135.3164.955.9-173.2-16900108.8V576 L587 A681 R682 I684V576-E585 HydrophobicContact CG1-CB 4.21Å; E585-L587 HydrophobicContact CG-CD1 4.15Å; E585-L587 HydrophobicContact CG-CD2 4.41Å; E585-L587 HydrophobicContact CG-CG 4.12Å; E585-A681 CarbonylContact O-C 3.56Å; E585-A681 WeakPolarHBondContact O-CA 3.43Å; E585-R682 HydrophobicContact CG-CB 3.91Å; E585-R682 WeakPolarHBondContact CG-O 3.48Å; E585-R682 PolarHBondContact N-O 2.95Å; E585-R682 PolarHBondContact O-N 3.29Å; E585-R682 WeakPolarHBondContact OE1-CD 3.2Å; E585-R682 IonicContact OE1-NH1 3.26Å; E585-I684 HydrophobicContact CB-CD1 3.95Å; E585-I684 HydrophobicContact CB-CG1 4Å; E585-I684 HydrophobicContact CG-CG1 4.03Å
586F89.6Confident74.4Confident53 Ų5366.1 Ų66.123%0.23238%0.38CS..EExtended strand (participates in β ladder)trans-89.6135.2162.3-67.1-74.4000109.3V577 T579 I643 I679 V680 A681V577-F586 HydrophobicContact CB-CB 4.33Å; V577-F586 HydrophobicContact CG1-CD2 3.99Å; V577-F586 WeakPolarHBondContact O-CB 3.49Å; V577-F586 WeakPolarHBondContact O-CD2 3.34Å; V577-F586 PolarHBondContact O-N 3.21Å; T579-F586 VanDerWaalsContact OG1-CE2 3.25Å; T579-F586 WeakPolarHBondContact OG1-CE2 3.5Å; T579-F586 VanDerWaalsContact OG1-CZ 3.31Å; T579-F586 WeakPolarHBondContact OG1-CZ 3.21Å; F586-I643 HydrophobicContact CD1-CG1 4.05Å; F586-I643 HydrophobicContact CD1-CG2 4.35Å; F586-I643 HydrophobicContact CE1-CB 4.46Å; F586-I643 HydrophobicContact CE1-CD1 4.07Å; F586-I643 HydrophobicContact CE1-CG1 3.83Å; F586-I643 HydrophobicContact CE1-CG2 3.95Å; F586-I679 HydrophobicContact CD1-CG2 4.46Å; F586-V680 CarbonylContact C-O 3.53Å; F586-V680 VanDerWaalsContact CA-O 3.28Å; F586-V680 WeakPolarHBondContact CA-O 3.43Å; F586-A681 HydrophobicContact CD1-CB 3.86Å; F586-A681 HydrophobicContact CE1-CB 3.82Å
587L91.4Very high74.4Confident41 Ų4163.8 Ų63.822%0.21537%0.374CS..EExtended strand (participates in β ladder)trans-131.8132.2-177.5-60.3172.6000109.3E585 F589 V680 R682E585-L587 HydrophobicContact CG-CD1 4.15Å; E585-L587 HydrophobicContact CG-CD2 4.41Å; E585-L587 HydrophobicContact CG-CG 4.12Å; L587-F589 HydrophobicContact CB-CE1 3.82Å; L587-F589 HydrophobicContact CB-CE2 4.26Å; L587-F589 HydrophobicContact CB-CZ 3.6Å; L587-F589 HydrophobicContact CD1-CE1 4.39Å; L587-F589 HydrophobicContact CD1-CZ 3.79Å; L587-F589 HydrophobicContact CG-CZ 4.34Å; L587-V680 PolarHBondContact N-O 2.96Å; L587-V680 PolarHBondContact O-N 3.04Å; L587-R682 HydrophobicContact CD1-CB 4.41Å
588T92.6Very high73.9Confident79 Ų7966.1 Ų66.149%0.48539%0.394SS..EExtended strand (participates in β ladder)trans-104123.8177.5-59.10000110.2Q677 L678 I679T588-Q677 HydrophobicContact CG2-CG 3.93Å; T588-L678 CarbonylContact C-O 3.6Å; T588-L678 WeakPolarHBondContact CA-O 3.45Å; T588-I679 HydrophobicContact CG2-CG1 4.46Å
589F91.9Very high73.7Confident14 Ų1466.2 Ų66.26%0.06141%0.406CS..EExtended strand (participates in β ladder)trans-121.7123.3178.4-51.7-44.7000110.4L587 V591 R635 L636 Q677 L678 V680L587-F589 HydrophobicContact CB-CE1 3.82Å; L587-F589 HydrophobicContact CB-CE2 4.26Å; L587-F589 HydrophobicContact CB-CZ 3.6Å; L587-F589 HydrophobicContact CD1-CE1 4.39Å; L587-F589 HydrophobicContact CD1-CZ 3.79Å; L587-F589 HydrophobicContact CG-CZ 4.34Å; F589-V591 HydrophobicContact CB-CG2 4.17Å; F589-R635 HydrophobicContact CD1-CB 3.71Å; F589-R635 HydrophobicContact CD1-CG 4.44Å; F589-R635 HydrophobicContact CD2-CB 4.47Å; F589-R635 HydrophobicContact CE1-CB 3.67Å; F589-R635 HydrophobicContact CE2-CB 4.43Å; F589-R635 HydrophobicContact CG-CB 4.14Å; F589-R635 HydrophobicContact CZ-CB 4.04Å; F589-R635 WeakPolarHBondContact CZ-O 2.99Å; F589-L636 HydrophobicContact CD2-CD1 4.08Å; F589-L636 HydrophobicContact CE2-CD1 4.06Å; F589-Q677 CarbonylContact O-C 3.52Å; F589-Q677 WeakPolarHBondContact O-CA 3.31Å; F589-L678 PolarHBondContact N-O 2.85Å; F589-L678 PolarHBondContact O-N 2.88Å; F589-V680 HydrophobicContact CD2-CB 4.46Å; F589-V680 HydrophobicContact CD2-CG2 3.82Å; F589-V680 HydrophobicContact CE2-CB 4.1Å; F589-V680 HydrophobicContact CE2-CG1 4.37Å; F589-V680 HydrophobicContact CE2-CG2 3.89Å
590E90.9Very high74.3Confident80 Ų8066.2 Ų66.237%0.37441%0.41SS..EExtended strand (participates in β ladder)trans-99.7104.4168.8-176.2167-138.600108.9R635 M675E590-R635 PolarHBondContact O-NH2 3.5Å; E590-M675 HydrophobicContact CG-CB 3.98Å; E590-M675 HydrophobicContact CG-CE 4.38Å; E590-M675 HydrophobicContact CG-SD 4.12Å; E590-M675 WeakPolarHBondContact OE1-CE 3.25Å
591V88.4Confident75.6Confident0 Ų059.7 Ų59.70%037%0.367CS..EExtended strand (participates in β ladder)trans-104.1123.2-171.6-179.10000109.6F589 L593 L601 A629 D633 M675 I676 L678F589-V591 HydrophobicContact CB-CG2 4.17Å; V591-L593 PolarHBondContact O-N 3.39Å; V591-L601 HydrophobicContact CB-CD1 4.1Å; V591-L601 HydrophobicContact CG1-CD1 3.74Å; V591-L601 HydrophobicContact CG2-CD1 4.47Å; V591-A629 HydrophobicContact CG1-CB 4.11Å; V591-D633 HydrophobicContact CG1-CB 4.04Å; V591-D633 HydrophobicContact CG2-CB 4.39Å; V591-M675 WeakPolarHBondContact O-CA 3.48Å; V591-I676 HydrophobicContact CB-CG2 4.16Å; V591-I676 PolarHBondContact N-O 2.84Å; V591-I676 PolarHBondContact O-N 3.23Å; V591-L678 HydrophobicContact CG2-CD1 4.3Å
592P86Confident76.7Confident75 Ų7556.2 Ų56.249%0.48735%0.351SS..EExtended strand (participates in β ladder)trans-68.7132.4176.228-33.7000111.1A629 M675P592-A629 WeakPolarHBondContact O-CB 2.97Å; P592-M675 HydrophobicContact CB-CG 4.44Å
593L80.9Confident77.9Confident15 Ų1555.8 Ų55.88%0.07934%0.341CS..PPolyproline II helixtrans-103.3119.3172.6-62.4-171.7000108.8V591 L601 A629 M666 G674 I676V591-L593 PolarHBondContact O-N 3.39Å; L593-L601 HydrophobicContact CD2-CB 4.14Å; L593-L601 HydrophobicContact CD2-CD1 4.11Å; L593-A629 HydrophobicContact CD2-CB 3.79Å; L593-M666 HydrophobicContact CD1-CG 4.32Å; L593-G674 PolarHBondContact N-O 3.11Å; L593-I676 HydrophobicContact CD1-CB 3.99Å; L593-I676 HydrophobicContact CD1-CG2 3.9Å; L593-I676 HydrophobicContact CD2-CG2 3.82Å; L593-I676 HydrophobicContact CG-CB 4.22Å; L593-I676 HydrophobicContact CG-CG2 3.78Å
594N67.8Low78.6Confident89 Ų8955 Ų5548%0.47634%0.338SS..PPolyproline II helixtrans-58.7144.5174.1-74.287.9000111.2S596 G597N594-S596 CarbonylContact O-C 3.55Å; N594-S596 VanDerWaalsContact O-C 3.26Å; N594-S596 PolarHBondContact O-N 2.72Å; N594-G597 PolarHBondContact O-N 2.69Å
595D58Low79Confident163 Ų16353.1 Ų53.187%0.87233%0.334SS*.SBendtrans-58.2-20.3-171.5-43.5-74.5000114.3G597D595-G597 PolarHBondContact O-N 3.43Å
596S48.8Very low79.1Confident84 Ų8456 Ų5659%0.58735%0.345SS*.  trans-70.971.6160.9-62.50000111.2N594 S598 A599N594-S596 CarbonylContact O-C 3.55Å; N594-S596 VanDerWaalsContact O-C 3.26Å; N594-S596 PolarHBondContact O-N 2.72Å; S596-S598 PolarHBondContact O-N 3.1Å; S596-A599 PolarHBondContact O-N 3.07Å
597G53.4Low79.1Confident43 Ų4354.7 Ų54.744%0.44335%0.348SS..G310 helixtrans-52.2-22.617800000114.2N594 D595 A599 G600N594-G597 PolarHBondContact O-N 2.69Å; D595-G597 PolarHBondContact O-N 3.43Å; G597-A599 PolarHBondContact O-N 3.03Å; G597-G600 PolarHBondContact O-N 3.31Å
598S49.7Very low79Confident132 Ų13255.2 Ų55.292%0.92335%0.351SS*.G310 helixtrans-53.2-26.7169.8-42.40000115.1S596S596-S598 PolarHBondContact O-N 3.1Å
599A57.2Low78.7Confident74 Ų7459.2 Ų59.261%0.61236%0.357SS*.G310 helixtrans-86.9-23.5175.700000113S596 G597S596-A599 PolarHBondContact O-N 3.07Å; G597-A599 PolarHBondContact O-N 3.03Å
600G75Confident78.4Confident23 Ų2359.9 Ų59.924%0.23736%0.363CS..THydrogen-bonded Turntrans55.8-159.5177.800000115.4G597 G602G597-G600 PolarHBondContact O-N 3.31Å; G600-G602 PolarHBondContact O-N 2.81Å
601L86.9Confident77.9Confident2 Ų266 Ų661%0.0139%0.389CS..THydrogen-bonded Turntrans-66.5-16.6-179.7-178.958.8000113.7V591 L593 V603 A629 A630 M666 I676 L678V591-L601 HydrophobicContact CB-CD1 4.1Å; V591-L601 HydrophobicContact CG1-CD1 3.74Å; V591-L601 HydrophobicContact CG2-CD1 4.47Å; L593-L601 HydrophobicContact CD2-CB 4.14Å; L593-L601 HydrophobicContact CD2-CD1 4.11Å; L601-V603 HydrophobicContact CB-CG2 4.21Å; L601-V603 HydrophobicContact CD2-CG1 4.39Å; L601-V603 HydrophobicContact CD2-CG2 3.67Å; L601-V603 HydrophobicContact CG-CG1 4.02Å; L601-V603 HydrophobicContact CG-CG2 3.85Å; L601-A629 PolarHBondContact O-N 2.89Å; L601-A630 HydrophobicContact CD1-CB 3.96Å; L601-A630 HydrophobicContact CG-CB 4.25Å; L601-A630 VanDerWaalsContact O-CB 3.31Å; L601-A630 WeakPolarHBondContact O-CB 3.46Å; L601-A630 PolarHBondContact O-N 3.05Å; L601-M666 HydrophobicContact CB-SD 3.54Å; L601-M666 VanDerWaalsContact CB-SD 3.54Å; L601-I676 HydrophobicContact CD1-CG2 3.95Å; L601-L678 HydrophobicContact CD1-CD1 4.21Å; L601-L678 HydrophobicContact CD2-CD1 3.68Å; L601-L678 HydrophobicContact CD2-CD2 4.29Å
602G87.7Confident77.7Confident9 Ų974.9 Ų74.99%0.09343%0.43CS..  trans71.633.618000000114.5G600 I625G600-G602 PolarHBondContact O-N 2.81Å; G602-I625 WeakPolarHBondContact O-CB 3.41Å; G602-I625 PolarHBondContact O-N 2.89Å
603V91.3Very high77.5Confident26 Ų2677.6 Ų77.616%0.15844%0.44CS..EExtended strand (participates in β ladder)trans-124.7142.6180-610000111.5L601 V605 I624 A630 L636L601-V603 HydrophobicContact CB-CG2 4.21Å; L601-V603 HydrophobicContact CD2-CG1 4.39Å; L601-V603 HydrophobicContact CD2-CG2 3.67Å; L601-V603 HydrophobicContact CG-CG1 4.02Å; L601-V603 HydrophobicContact CG-CG2 3.85Å; V603-V605 HydrophobicContact CG2-CG1 4.15Å; V603-I624 HydrophobicContact CG1-CG1 4.35Å; V603-I624 HydrophobicContact CG1-CG2 4.43Å; V603-A630 HydrophobicContact CG1-CB 3.44Å; V603-A630 VanDerWaalsContact CG1-CB 3.44Å; V603-L636 HydrophobicContact CG1-CD2 3.62Å
604S91.1Very high77.4Confident43 Ų4383.5 Ų83.530%0.30147%0.467SS..EExtended strand (participates in β ladder)trans-94.7118.3163.1-1690000108.3K622 S623S604-K622 WeakPolarHBondContact O-CA 3.44Å; S604-K622 WeakPolarHBondContact O-CB 3.41Å; S604-K622 PolarHBondContact O-N 2.74Å; S604-S623 WeakPolarHBondContact CB-OG 3.44Å; S604-S623 PolarHBondContact N-O 3.24Å; S604-S623 PolarHBondContact O-N 2.91Å
605V92.4Very high78.1Confident26 Ų2681.6 Ų81.616%0.15846%0.464CS..EExtended strand (participates in β ladder)trans-108.4150.6175.5-770000110.7V603 I619 F620 V621 L642 M659 L662V603-V605 HydrophobicContact CG2-CG1 4.15Å; V605-I619 HydrophobicContact CB-CG2 3.74Å; V605-I619 HydrophobicContact CG1-CG2 4.07Å; V605-I619 HydrophobicContact CG2-CG2 4.4Å; V605-F620 CarbonylContact C-O 3.48Å; V605-F620 WeakPolarHBondContact CA-O 3.38Å; V605-V621 HydrophobicContact CG1-CG2 4.46Å; V605-L642 HydrophobicContact CG1-CD1 3.73Å; V605-M659 HydrophobicContact CB-SD 4.24Å; V605-M659 HydrophobicContact CG2-CE 3.8Å; V605-M659 HydrophobicContact CG2-SD 3.52Å; V605-M659 VanDerWaalsContact CG2-SD 3.52Å; V605-L662 HydrophobicContact CG1-CD2 4.23Å; V605-L662 HydrophobicContact CG2-CD2 3.81Å
606K90.5Very high79.3Confident104 Ų10476.9 Ų76.945%0.45244%0.439SS..EExtended strand (participates in β ladder)trans-134.4116.3-179.8-175.7-157.8172-150.80109.4N608 F620 K622K606-N608 PolarHBondContact NZ-OD1 2.8Å; K606-N608 PolarHBondContact O-N 2.97Å; K606-F620 PolarHBondContact N-O 3.25Å; K606-F620 PolarHBondContact O-N 2.75Å; K606-K622 HydrophobicContact CB-CB 4.17Å; K606-K622 HydrophobicContact CB-CD 4.5Å
607G90.4Very high81Confident27 Ų2776.8 Ų76.828%0.27843%0.431SS..EExtended strand (participates in β ladder)trans-63.6126.4162.200000110.7N655G607-N655 WeakPolarHBondContact CA-OD1 3.02Å
608N88.2Confident82.6Confident52 Ų5275.3 Ų75.328%0.27842%0.416SS..EExtended strand (participates in β ladder)trans-107.5141.9-177.6-157.540.9000109.9K606 L617 G618 F620 N655K606-N608 PolarHBondContact NZ-OD1 2.8Å; K606-N608 PolarHBondContact O-N 2.97Å; N608-L617 HydrophobicContact CB-CB 4.25Å; N608-L617 PolarHBondContact O-N 2.78Å; N608-G618 PolarHBondContact N-O 3.32Å; N608-F620 HydrophobicContact CB-CD2 3.71Å; N608-F620 HydrophobicContact CB-CE2 3.78Å; N608-N655 PolarHBondContact O-ND2 3.02Å
609R87.3Confident84.7Confident163 Ų16369 Ų6962%0.61537%0.372SS*.EExtended strand (participates in β ladder)trans-125.8142.6178.5-68.1-161.4-77.9-170.3-3.3110.5A615 D616 N655R609-A615 WeakPolarHBondContact CA-O 3.4Å; R609-D616 WeakPolarHBondContact CD-OD1 3.47Å; R609-D616 WeakPolarHBondContact CG-OD1 3.25Å; R609-N655 VanDerWaalsContact CG-ND2 3.3Å; R609-N655 WeakPolarHBondContact CG-ND2 3.27Å
610S83.7Confident86.4Confident27 Ų2767.9 Ų67.919%0.18935%0.353CS..  trans-62.5138.7170.566.40000109.5E612 H614 A615S610-E612 VanDerWaalsContact C-N 3.26Å; S610-E612 PolarHBondContact O-N 3.35Å; S610-H614 WeakPolarHBondContact O-CA 3.35Å; S610-H614 PolarHBondContact O-N 2.84Å; S610-H614 PolarHBondContact OG-N 3.22Å; S610-A615 PolarHBondContact N-O 3.35Å; S610-A615 PolarHBondContact OG-N 2.83Å; S610-A615 PolarHBondContact OG-O 2.72Å
611K81.6Confident87.3Confident210 Ų21066.9 Ų66.991%0.91334%0.342SS*.THydrogen-bonded Turntrans-73.9-20.3179.8-76.2-173.2174.7-177.70113.3
612E83.1Confident87.7Confident186 Ų18673.2 Ų73.287%0.86937%0.37SS*.THydrogen-bonded Turntrans-100.2-52.9-167.7179176.5-161.800111.7S610S610-E612 VanDerWaalsContact C-N 3.26Å; S610-E612 PolarHBondContact O-N 3.35Å
613N81.7Confident87.9Confident132 Ų13275.2 Ų75.271%0.70638%0.382SS*.THydrogen-bonded Turntrans-106.59.5-175-159.218.8000113.1A615N613-A615 PolarHBondContact O-N 3.38Å
614H80Confident88Confident139 Ų13975.8 Ų75.864%0.64438%0.384SS*.  trans53.5-4.9-173.8-68.4-62.9000117.7S610S610-H614 WeakPolarHBondContact O-CA 3.35Å; S610-H614 PolarHBondContact O-N 2.84Å; S610-H614 PolarHBondContact OG-N 3.22Å
615A81.6Confident87.9Confident48 Ų4878.4 Ų78.440%0.39739%0.394SS..  trans-54140.1-178.400000113R609 S610 N613 L617R609-A615 WeakPolarHBondContact CA-O 3.4Å; S610-A615 PolarHBondContact N-O 3.35Å; S610-A615 PolarHBondContact OG-N 2.83Å; S610-A615 PolarHBondContact OG-O 2.72Å; N613-A615 PolarHBondContact O-N 3.38Å; A615-L617 PolarHBondContact O-N 2.83Å
616D84Confident87.7Confident65 Ų6584.4 Ų84.435%0.34843%0.425SS..EExtended strand (participates in β ladder)trans-72.8119.1177.7-73.1-22000110.3R609 G618 A654 N655R609-D616 WeakPolarHBondContact CD-OD1 3.47Å; R609-D616 WeakPolarHBondContact CG-OD1 3.25Å; D616-G618 VanDerWaalsContact C-N 3.29Å; D616-A654 WeakPolarHBondContact OD2-CA 3.45Å; D616-N655 HydrophobicContact CB-CB 4.48Å; D616-N655 WeakPolarHBondContact CB-ND2 3.38Å; D616-N655 PolarHBondContact OD1-ND2 3.32Å; D616-N655 PolarHBondContact OD2-N 2.67Å
617L83.7Confident87.4Confident81 Ų8181.8 Ų81.842%0.42443%0.427SS..EExtended strand (participates in β ladder)trans-88.63.4179.8-62173.1000112.6N608 A615 F620N608-L617 HydrophobicContact CB-CB 4.25Å; N608-L617 PolarHBondContact O-N 2.78Å; A615-L617 PolarHBondContact O-N 2.83Å; L617-F620 HydrophobicContact CB-CE2 4.35Å; L617-F620 VanDerWaalsContact O-CE2 3.23Å; L617-F620 WeakPolarHBondContact O-CE2 3.43Å; L617-F620 WeakPolarHBondContact O-CZ 3.33Å
618G88.6Confident87.1Confident12 Ų1281.2 Ų81.212%0.12442%0.421CS..EExtended strand (participates in β ladder)trans92.1-179.5-176.700000115N608 D616 F620 N655N608-G618 PolarHBondContact N-O 3.32Å; D616-G618 VanDerWaalsContact C-N 3.29Å; G618-F620 WeakPolarHBondContact O-CD2 3.41Å; G618-F620 WeakPolarHBondContact O-CE2 3.13Å; G618-N655 PolarHBondContact O-OD1 2.83Å
619I92.6Very high87.2Confident1 Ų179.1 Ų79.11%0.00541%0.411CS..EExtended strand (participates in β ladder)trans-93.8128.2-176.8-53-54.3000110.3V605 Q641 L642 L650 N655 A658 M659V605-I619 HydrophobicContact CB-CG2 3.74Å; V605-I619 HydrophobicContact CG1-CG2 4.07Å; V605-I619 HydrophobicContact CG2-CG2 4.4Å; I619-Q641 CarbonylContact O-C 3.46Å; I619-Q641 WeakPolarHBondContact O-CA 3.44Å; I619-L642 HydrophobicContact CB-CB 4.4Å; I619-L642 HydrophobicContact CG2-CB 4.49Å; I619-L642 HydrophobicContact CG2-CD1 4.22Å; I619-L642 PolarHBondContact O-N 3.4Å; I619-L650 HydrophobicContact CB-CD1 4.49Å; I619-L650 HydrophobicContact CG1-CD1 4.33Å; I619-N655 WeakPolarHBondContact CD1-OD1 2.8Å; I619-A658 HydrophobicContact CD1-CB 3.98Å; I619-A658 HydrophobicContact CG1-CB 3.7Å; I619-M659 HydrophobicContact CD1-CG 3.77Å; I619-M659 HydrophobicContact CD1-SD 4.16Å; I619-M659 HydrophobicContact CG2-SD 4.22Å
620F93.5Very high87.4Confident50 Ų5071.4 Ų71.422%0.21938%0.382CS..EExtended strand (participates in β ladder)trans-121.7144.2179.2-62.8-97.5000112V605 K606 N608 L617 G618 K622 D640 Q641V605-F620 CarbonylContact C-O 3.48Å; V605-F620 WeakPolarHBondContact CA-O 3.38Å; K606-F620 PolarHBondContact N-O 3.25Å; K606-F620 PolarHBondContact O-N 2.75Å; N608-F620 HydrophobicContact CB-CD2 3.71Å; N608-F620 HydrophobicContact CB-CE2 3.78Å; L617-F620 HydrophobicContact CB-CE2 4.35Å; L617-F620 VanDerWaalsContact O-CE2 3.23Å; L617-F620 WeakPolarHBondContact O-CE2 3.43Å; L617-F620 WeakPolarHBondContact O-CZ 3.33Å; G618-F620 WeakPolarHBondContact O-CD2 3.41Å; G618-F620 WeakPolarHBondContact O-CE2 3.13Å; F620-K622 PolarHBondContact O-N 2.81Å; F620-D640 CarbonylContact C-O 3.53Å; F620-D640 WeakPolarHBondContact CA-O 3.47Å; F620-Q641 HydrophobicContact CD1-CB 3.77Å; F620-Q641 HydrophobicContact CD1-CG 4.1Å; F620-Q641 HydrophobicContact CE1-CB 3.6Å; F620-Q641 HydrophobicContact CE1-CG 3.72Å; F620-Q641 HydrophobicContact CE2-CG 4.37Å; F620-Q641 HydrophobicContact CZ-CB 4.27Å; F620-Q641 HydrophobicContact CZ-CG 3.86Å
621V93.8Very high87.6Confident1 Ų172.2 Ų72.21%0.00639%0.388CS..EExtended strand (participates in β ladder)trans-71.5112.1172.7-178.10000109.2V605 I624 L636 R637 N639 D640 L642V605-V621 HydrophobicContact CG1-CG2 4.46Å; V621-I624 HydrophobicContact CG1-CD1 4.36Å; V621-I624 HydrophobicContact CG1-CG1 3.86Å; V621-L636 HydrophobicContact CG1-CD2 4.4Å; V621-L636 HydrophobicContact CG2-CD1 4.15Å; V621-L636 HydrophobicContact CG2-CD2 3.94Å; V621-L636 HydrophobicContact CG2-CG 4.13Å; V621-R637 WeakPolarHBondContact CB-O 3.23Å; V621-R637 WeakPolarHBondContact CG1-O 3.26Å; V621-N639 PolarHBondContact O-N 3.29Å; V621-D640 HydrophobicContact CB-CB 4.32Å; V621-D640 HydrophobicContact CG2-CB 4.01Å; V621-D640 PolarHBondContact N-O 3.42Å; V621-L642 HydrophobicContact CG2-CD2 4.08Å; V621-L642 HydrophobicContact CG2-CG 4.37Å
622K94.2Very high88Confident136 Ų13669 Ų6959%0.59137%0.374SS*.EExtended strand (participates in β ladder)trans-87.3-37.1-179.5-175.2-169.2172.2-165.20112.4S604 K606 F620 V638S604-K622 WeakPolarHBondContact O-CA 3.44Å; S604-K622 WeakPolarHBondContact O-CB 3.41Å; S604-K622 PolarHBondContact O-N 2.74Å; K606-K622 HydrophobicContact CB-CB 4.17Å; K606-K622 HydrophobicContact CB-CD 4.5Å; F620-K622 PolarHBondContact O-N 2.81Å; K622-V638 WeakPolarHBondContact O-CG1 3.4Å
623S93.2Very high88.3Confident50 Ų5062 Ų6235%0.3534%0.343SS..EExtended strand (participates in β ladder)trans-160.1159.3173.864.80000110.5S604S604-S623 WeakPolarHBondContact CB-OG 3.44Å; S604-S623 PolarHBondContact N-O 3.24Å; S604-S623 PolarHBondContact O-N 2.91Å
624I92.3Very high88.7Confident38 Ų3858.4 Ų58.420%0.19534%0.336CS..EExtended strand (participates in β ladder)trans-115.7137.6173.9-55.1-179.9000107.2V603 V621 A630 L636V603-I624 HydrophobicContact CG1-CG1 4.35Å; V603-I624 HydrophobicContact CG1-CG2 4.43Å; V621-I624 HydrophobicContact CG1-CD1 4.36Å; V621-I624 HydrophobicContact CG1-CG1 3.86Å; I624-A630 HydrophobicContact CG2-CB 4.13Å; I624-L636 HydrophobicContact CD1-CB 4.12Å; I624-L636 HydrophobicContact CD1-CD2 4.31Å; I624-L636 HydrophobicContact CD1-CG 4.21Å; I624-L636 WeakPolarHBondContact CD1-O 3.41Å
625I89.2Confident89.3Confident99 Ų9956.7 Ų56.751%0.50832%0.324SS..  trans-93.8118.3-174.2-55.8174.7000108.6G602 G627 G628 S631G602-I625 WeakPolarHBondContact O-CB 3.41Å; G602-I625 PolarHBondContact O-N 2.89Å; I625-G627 PolarHBondContact O-N 2.98Å; I625-G628 PolarHBondContact O-N 3.44Å; I625-S631 WeakPolarHBondContact O-CB 3.13Å
626N88.8Confident89.8Confident151 Ų15154.8 Ų54.881%0.80731%0.307SS*.THydrogen-bonded Turntrans-51.9127.4178.3-62.279.5000111.4G628 S631N626-G628 VanDerWaalsContact C-N 3.33Å; N626-G628 PolarHBondContact O-N 3.23Å; N626-S631 WeakPolarHBondContact CA-OG 3.48Å
627G83Confident90.2Very high49 Ų4958.8 Ų58.851%0.50532%0.318SS..THydrogen-bonded Turntrans86.2-12.2-178.500000115.8I625 S631 K632I625-G627 PolarHBondContact O-N 2.98Å; G627-S631 PolarHBondContact N-OG 3.46Å; G627-K632 WeakPolarHBondContact O-CE 3.37Å
628G85.8Confident90.7Very high15 Ų1558.3 Ų58.316%0.15532%0.318CS..SBendtrans-70.9167.8168.900000112.9I625 N626 A630 S631 K632I625-G628 PolarHBondContact O-N 3.44Å; N626-G628 VanDerWaalsContact C-N 3.33Å; N626-G628 PolarHBondContact O-N 3.23Å; G628-A630 PolarHBondContact O-N 2.76Å; G628-S631 CarbonylContact O-C 3.52Å; G628-S631 WeakPolarHBondContact O-CA 3.13Å; G628-S631 WeakPolarHBondContact O-CB 3.22Å; G628-S631 PolarHBondContact O-N 2.73Å; G628-K632 PolarHBondContact O-N 3.13Å
629A88.7Confident90.8Very high8 Ų864 Ų647%0.06635%0.345CS..Hα-helixtrans-54.9-50.1-173.400000113.6V591 P592 L593 L601 S631 K632 D633V591-A629 HydrophobicContact CG1-CB 4.11Å; P592-A629 WeakPolarHBondContact O-CB 2.97Å; L593-A629 HydrophobicContact CD2-CB 3.79Å; L601-A629 PolarHBondContact O-N 2.89Å; A629-S631 VanDerWaalsContact C-N 3.25Å; A629-S631 PolarHBondContact O-N 2.94Å; A629-K632 PolarHBondContact O-N 3.13Å; A629-D633 PolarHBondContact O-N 2.93Å
630A91.5Very high90.9Very high1 Ų164 Ų641%0.00835%0.345CS..Hα-helixtrans-64.5-26.5176.200000113.6L601 V603 I624 G628 G634 L636L601-A630 HydrophobicContact CD1-CB 3.96Å; L601-A630 HydrophobicContact CG-CB 4.25Å; L601-A630 VanDerWaalsContact O-CB 3.31Å; L601-A630 WeakPolarHBondContact O-CB 3.46Å; L601-A630 PolarHBondContact O-N 3.05Å; V603-A630 HydrophobicContact CG1-CB 3.44Å; V603-A630 VanDerWaalsContact CG1-CB 3.44Å; I624-A630 HydrophobicContact CG2-CB 4.13Å; G628-A630 PolarHBondContact O-N 2.76Å; A630-G634 PolarHBondContact O-N 3.34Å; A630-L636 HydrophobicContact CB-CD2 4.1Å
631S89.9Confident90.9Very high45 Ų4562.2 Ų62.232%0.31534%0.338SS..Hα-helixtrans-76.7-26173.3173.90000112.9I625 N626 G627 G628 A629I625-S631 WeakPolarHBondContact O-CB 3.13Å; N626-S631 WeakPolarHBondContact CA-OG 3.48Å; G627-S631 PolarHBondContact N-OG 3.46Å; G628-S631 CarbonylContact O-C 3.52Å; G628-S631 WeakPolarHBondContact O-CA 3.13Å; G628-S631 WeakPolarHBondContact O-CB 3.22Å; G628-S631 PolarHBondContact O-N 2.73Å; A629-S631 VanDerWaalsContact C-N 3.25Å; A629-S631 PolarHBondContact O-N 2.94Å
632K88.6Confident90.9Very high141 Ų14162.3 Ų62.361%0.61334%0.338SS*.Hα-helixtrans-78.9-34.5173-70.6171.5173.6167.20111.4G627 G628 A629G627-K632 WeakPolarHBondContact O-CE 3.37Å; G628-K632 PolarHBondContact O-N 3.13Å; A629-K632 PolarHBondContact O-N 3.13Å
633D89.6Confident90.9Very high41 Ų4156.6 Ų56.622%0.21931%0.314CS..Hα-helixtrans-74.3-43.6176.7-17786.1000113.4V591 A629 R635V591-D633 HydrophobicContact CG1-CB 4.04Å; V591-D633 HydrophobicContact CG2-CB 4.39Å; A629-D633 PolarHBondContact O-N 2.93Å; D633-R635 VanDerWaalsContact C-N 3.25Å; D633-R635 PolarHBondContact O-N 3.26Å; D633-R635 VanDerWaalsContact O-N 3.16Å; D633-R635 IonicContact OD1-CZ 2.74Å; D633-R635 VanDerWaalsContact OD1-CZ 3.31Å; D633-R635 IonicContact OD1-NE 2.75Å; D633-R635 PolarHBondContact OD1-NE 3.22Å; D633-R635 VanDerWaalsContact OD1-NE 3.12Å; D633-R635 IonicContact OD1-NH2 3.66Å; D633-R635 PolarHBondContact OD1-NH2 2.97Å; D633-R635 VanDerWaalsContact OD2-CB 3.25Å; D633-R635 WeakPolarHBondContact OD2-CB 3Å; D633-R635 WeakPolarHBondContact OD2-CG 3.29Å; D633-R635 IonicContact OD2-CZ 3.47Å; D633-R635 PolarHBondContact OD2-N 2.89Å; D633-R635 IonicContact OD2-NE 3.79Å; D633-R635 PolarHBondContact OD2-NE 3.04Å; D633-R635 IonicContact OD2-NH2 3.54Å
634G90.1Very high90.8Very high55 Ų5554.7 Ų54.757%0.56730%0.301SS*.  trans72.8-1.7171.800000116.9A630A630-G634 PolarHBondContact O-N 3.34Å
635R92.6Very high90.8Very high104 Ų10452.9 Ų52.939%0.39229%0.292SS..  trans-79.3-31.2179.2-62.8178.6-76.5-179.7-9.6113.6F589 E590 D633 R682F589-R635 HydrophobicContact CD1-CB 3.71Å; F589-R635 HydrophobicContact CD1-CG 4.44Å; F589-R635 HydrophobicContact CD2-CB 4.47Å; F589-R635 HydrophobicContact CE1-CB 3.67Å; F589-R635 HydrophobicContact CE2-CB 4.43Å; F589-R635 HydrophobicContact CG-CB 4.14Å; F589-R635 HydrophobicContact CZ-CB 4.04Å; F589-R635 WeakPolarHBondContact CZ-O 2.99Å; E590-R635 PolarHBondContact O-NH2 3.5Å; D633-R635 VanDerWaalsContact C-N 3.25Å; D633-R635 PolarHBondContact O-N 3.26Å; D633-R635 VanDerWaalsContact O-N 3.16Å; D633-R635 IonicContact OD1-CZ 2.74Å; D633-R635 VanDerWaalsContact OD1-CZ 3.31Å; D633-R635 IonicContact OD1-NE 2.75Å; D633-R635 PolarHBondContact OD1-NE 3.22Å; D633-R635 VanDerWaalsContact OD1-NE 3.12Å; D633-R635 IonicContact OD1-NH2 3.66Å; D633-R635 PolarHBondContact OD1-NH2 2.97Å; D633-R635 VanDerWaalsContact OD2-CB 3.25Å; D633-R635 WeakPolarHBondContact OD2-CB 3Å; D633-R635 WeakPolarHBondContact OD2-CG 3.29Å; D633-R635 IonicContact OD2-CZ 3.47Å; D633-R635 PolarHBondContact OD2-N 2.89Å; D633-R635 IonicContact OD2-NE 3.79Å; D633-R635 PolarHBondContact OD2-NE 3.04Å; D633-R635 IonicContact OD2-NH2 3.54Å; R635-R682 PolarHBondContact O-NH2 3.31Å
636L92.9Very high90.8Very high7 Ų751 Ų514%0.03728%0.283CS..  trans-75.6144.5177-165.273.5000111F589 V603 V621 I624 A630 D640 L642 V680F589-L636 HydrophobicContact CD2-CD1 4.08Å; F589-L636 HydrophobicContact CE2-CD1 4.06Å; V603-L636 HydrophobicContact CG1-CD2 3.62Å; V621-L636 HydrophobicContact CG1-CD2 4.4Å; V621-L636 HydrophobicContact CG2-CD1 4.15Å; V621-L636 HydrophobicContact CG2-CD2 3.94Å; V621-L636 HydrophobicContact CG2-CG 4.13Å; I624-L636 HydrophobicContact CD1-CB 4.12Å; I624-L636 HydrophobicContact CD1-CD2 4.31Å; I624-L636 HydrophobicContact CD1-CG 4.21Å; I624-L636 WeakPolarHBondContact CD1-O 3.41Å; A630-L636 HydrophobicContact CB-CD2 4.1Å; L636-D640 HydrophobicContact CD1-CB 4.21Å; L636-L642 HydrophobicContact CD1-CD2 4.34Å; L636-V680 HydrophobicContact CD1-CG1 4.38Å; L636-V680 HydrophobicContact CD1-CG2 3.82Å
637R92.5Very high90.7Very high150 Ų15046.8 Ų46.857%0.56628%0.275SS*.  trans-128.5167-178.5-63-179.2-172.3160.92.8111.8V621 D640V621-R637 WeakPolarHBondContact CB-O 3.23Å; V621-R637 WeakPolarHBondContact CG1-O 3.26Å; R637-D640 PolarHBondContact N-OD2 2.97Å; R637-D640 VanDerWaalsContact O-CB 3.3Å; R637-D640 WeakPolarHBondContact O-CB 3.39Å
638V93Very high91.1Very high70 Ų7048.3 Ų48.342%0.42427%0.269SS..THydrogen-bonded Turntrans-75.3141.6172.5-177.80000110K622 D640K622-V638 WeakPolarHBondContact O-CG1 3.4Å; V638-D640 VanDerWaalsContact C-N 3.28Å
639N91.6Very high91.3Very high131 Ų13150.3 Ų50.370%0.70128%0.281SS*.THydrogen-bonded Turntrans73.33.7-170-44.6-74.1000116V621V621-N639 PolarHBondContact O-N 3.29Å
640D94Very high91.4Very high2 Ų250.1 Ų50.11%0.01128%0.279CS..PPolyproline II helixtrans-59.8133.5165.9-80.51.1000110.4F620 V621 L636 R637 V638 V680 R682F620-D640 CarbonylContact C-O 3.53Å; F620-D640 WeakPolarHBondContact CA-O 3.47Å; V621-D640 HydrophobicContact CB-CB 4.32Å; V621-D640 HydrophobicContact CG2-CB 4.01Å; V621-D640 PolarHBondContact N-O 3.42Å; L636-D640 HydrophobicContact CD1-CB 4.21Å; R637-D640 PolarHBondContact N-OD2 2.97Å; R637-D640 VanDerWaalsContact O-CB 3.3Å; R637-D640 WeakPolarHBondContact O-CB 3.39Å; V638-D640 VanDerWaalsContact C-N 3.28Å; D640-V680 HydrophobicContact CB-CG1 3.52Å; D640-R682 IonicContact OD1-CZ 2.97Å; D640-R682 IonicContact OD1-NE 2.75Å; D640-R682 PolarHBondContact OD1-NE 2.95Å; D640-R682 IonicContact OD1-NH2 3.63Å; D640-R682 PolarHBondContact OD1-NH2 3.27Å; D640-R682 IonicContact OD2-CZ 4Å; D640-R682 IonicContact OD2-NE 3.69Å; D640-R682 IonicContact OD2-NH2 3.91Å; D640-R682 PolarHBondContact OD2-NH2 2.82Å
641Q93.8Very high91.2Very high13 Ų1354.1 Ų54.16%0.06130%0.3CS..EExtended strand (participates in β ladder)trans-92.2127.2174.4-173.4179.3-14.200109.5I619 F620 I643 V680 A681I619-Q641 CarbonylContact O-C 3.46Å; I619-Q641 WeakPolarHBondContact O-CA 3.44Å; F620-Q641 HydrophobicContact CD1-CB 3.77Å; F620-Q641 HydrophobicContact CD1-CG 4.1Å; F620-Q641 HydrophobicContact CE1-CB 3.6Å; F620-Q641 HydrophobicContact CE1-CG 3.72Å; F620-Q641 HydrophobicContact CE2-CG 4.37Å; F620-Q641 HydrophobicContact CZ-CB 4.27Å; F620-Q641 HydrophobicContact CZ-CG 3.86Å; Q641-I643 HydrophobicContact CB-CD1 4.49Å; Q641-I643 HydrophobicContact CG-CD1 3.97Å; Q641-V680 CarbonylContact O-C 3.5Å; Q641-V680 VanDerWaalsContact O-CA 3.26Å; Q641-V680 WeakPolarHBondContact O-CA 3.43Å; Q641-A681 HydrophobicContact CB-CB 4.31Å; Q641-A681 PolarHBondContact N-O 2.79Å; Q641-A681 PolarHBondContact O-N 3.31Å
642L94.1Very high90.9Very high2 Ų256.4 Ų56.41%0.0133%0.33CS..EExtended strand (participates in β ladder)trans-80.9131173.2-56.6-174000110V605 I619 V621 L636 L650 L662 V680V605-L642 HydrophobicContact CG1-CD1 3.73Å; I619-L642 HydrophobicContact CB-CB 4.4Å; I619-L642 HydrophobicContact CG2-CB 4.49Å; I619-L642 HydrophobicContact CG2-CD1 4.22Å; I619-L642 PolarHBondContact O-N 3.4Å; V621-L642 HydrophobicContact CG2-CD2 4.08Å; V621-L642 HydrophobicContact CG2-CG 4.37Å; L636-L642 HydrophobicContact CD1-CD2 4.34Å; L642-L650 HydrophobicContact CB-CD1 3.72Å; L642-L662 HydrophobicContact CD1-CD2 3.86Å; L642-V680 HydrophobicContact CD2-CG2 3.93Å
643I93.2Very high90.8Very high17 Ų1751.8 Ų51.89%0.08731%0.31CS..EExtended strand (participates in β ladder)trans-114.8-41.6-170.5-59.6-63.1000111.2F586 Q641 L650 L651 I679 A681F586-I643 HydrophobicContact CD1-CG1 4.05Å; F586-I643 HydrophobicContact CD1-CG2 4.35Å; F586-I643 HydrophobicContact CE1-CB 4.46Å; F586-I643 HydrophobicContact CE1-CD1 4.07Å; F586-I643 HydrophobicContact CE1-CG1 3.83Å; F586-I643 HydrophobicContact CE1-CG2 3.95Å; Q641-I643 HydrophobicContact CB-CD1 4.49Å; Q641-I643 HydrophobicContact CG-CD1 3.97Å; I643-L650 PolarHBondContact O-N 2.82Å; I643-L651 HydrophobicContact CD1-CD1 4.26Å; I643-L651 HydrophobicContact CD1-CD2 3.88Å; I643-L651 HydrophobicContact CD1-CG 4.2Å; I643-L651 HydrophobicContact CG2-CD1 3.87Å; I643-L651 HydrophobicContact CG2-CG 4.12Å; I643-I679 HydrophobicContact CB-CB 4.35Å; I643-I679 HydrophobicContact CB-CG2 4.17Å; I643-I679 WeakPolarHBondContact CB-O 3.21Å; I643-I679 HydrophobicContact CG2-CG2 4.23Å; I643-I679 PolarHBondContact N-O 2.94Å; I643-A681 HydrophobicContact CD1-CB 3.72Å; I643-A681 HydrophobicContact CG1-CB 3.71Å
644A92.5Very high90.7Very high10 Ų1052 Ų528%0.08332%0.317CS..EExtended strand (participates in β ladder)trans-150.5159.4173.100000111.5E648 I679A644-E648 CarbonylContact C-O 3.57Å; A644-E648 WeakPolarHBondContact CA-O 3.31Å; A644-E648 WeakPolarHBondContact CB-O 3.46Å; A644-I679 HydrophobicContact CB-CB 4.02Å; A644-I679 HydrophobicContact CB-CD1 4.04Å; A644-I679 HydrophobicContact CB-CG1 4.1Å; A644-I679 PolarHBondContact N-O 2.97Å; A644-I679 PolarHBondContact O-N 2.79Å
645V91.6Very high90.8Very high0 Ų050.3 Ų50.30%030%0.295CS..EExtended strand (participates in β ladder)trans-138.9122.3-179-174.60000109.4G647 E648 L650 L662 S665 I676 Q677 L678V645-G647 PolarHBondContact O-N 3.3Å; V645-E648 PolarHBondContact N-O 3.25Å; V645-E648 WeakPolarHBondContact O-CB 3.16Å; V645-E648 PolarHBondContact O-N 3.24Å; V645-L650 HydrophobicContact CG2-CD1 3.76Å; V645-L650 HydrophobicContact CG2-CD2 4.09Å; V645-L650 HydrophobicContact CG2-CG 4Å; V645-L662 HydrophobicContact CG1-CD1 4.06Å; V645-L662 HydrophobicContact CG2-CB 4.46Å; V645-L662 HydrophobicContact CG2-CD1 3.85Å; V645-S665 VanDerWaalsContact CG1-CB 3.45Å; V645-I676 HydrophobicContact CG1-CD1 3.66Å; V645-I676 HydrophobicContact CG1-CG1 3.84Å; V645-Q677 CarbonylContact C-O 3.55Å; V645-Q677 WeakPolarHBondContact CA-O 3.34Å; V645-L678 HydrophobicContact CG1-CD2 4.09Å; V645-L678 HydrophobicContact CG2-CD2 4.06Å
646N88.2Confident90.6Very high59 Ų5950.7 Ų50.732%0.31630%0.301SS..THydrogen-bonded Turntrans48.630.4-176.6-70.8-8.2000114.3I676 Q677N646-I676 WeakPolarHBondContact OD1-CA 3.26Å; N646-Q677 PolarHBondContact N-O 3.3Å; N646-Q677 PolarHBondContact OD1-N 2.97Å
647G87.2Confident90.6Very high63 Ų6354.4 Ų54.465%0.64932%0.319SS*.THydrogen-bonded Turntrans93.1-16.7-175.500000115.3V645 S649V645-G647 PolarHBondContact O-N 3.3Å; G647-S649 PolarHBondContact O-N 3.08Å
648E90.6Very high90.5Very high81 Ų8147.4 Ų47.438%0.37929%0.293SS..EExtended strand (participates in β ladder)trans-77.2121.3174-72.6-162.4-115.200111.6A644 V645 K653 T661A644-E648 CarbonylContact C-O 3.57Å; A644-E648 WeakPolarHBondContact CA-O 3.31Å; A644-E648 WeakPolarHBondContact CB-O 3.46Å; V645-E648 PolarHBondContact N-O 3.25Å; V645-E648 WeakPolarHBondContact O-CB 3.16Å; V645-E648 PolarHBondContact O-N 3.24Å; E648-K653 IonicContact OE2-NZ 2.68Å; E648-K653 PolarHBondContact OE2-NZ 2.68Å; E648-T661 HydrophobicContact CB-CG2 3.78Å; E648-T661 HydrophobicContact CG-CG2 4.37Å; E648-T661 WeakPolarHBondContact OE2-CG2 3.46Å
649S91.7Very high90.4Very high56 Ų5646 Ų4639%0.39228%0.282SS..EExtended strand (participates in β ladder)trans-61.1136.9170.5-1790000111.6G647 L651 K653G647-S649 PolarHBondContact O-N 3.08Å; S649-L651 PolarHBondContact OG-N 3.49Å; S649-L651 PolarHBondContact OG-O 2.96Å; S649-L651 VanDerWaalsContact OG-O 3.11Å; S649-K653 VanDerWaalsContact O-CD 3.28Å; S649-K653 WeakPolarHBondContact O-CD 3.44Å; S649-K653 WeakPolarHBondContact O-CE 3.34Å
650L90.9Very high90.3Very high4 Ų443.7 Ų43.72%0.02127%0.267CS..  trans-98.2-10.8164.6-56.3-169.5000112.3I619 L642 I643 V645 A658 T661I619-L650 HydrophobicContact CB-CD1 4.49Å; I619-L650 HydrophobicContact CG1-CD1 4.33Å; L642-L650 HydrophobicContact CB-CD1 3.72Å; I643-L650 PolarHBondContact O-N 2.82Å; V645-L650 HydrophobicContact CG2-CD1 3.76Å; V645-L650 HydrophobicContact CG2-CD2 4.09Å; V645-L650 HydrophobicContact CG2-CG 4Å; L650-A658 HydrophobicContact CB-CB 4.15Å; L650-A658 HydrophobicContact CD2-CB 4.11Å; L650-T661 HydrophobicContact CD2-CG2 3.65Å
651L86.7Confident90.1Very high86 Ų8644 Ų4445%0.4527%0.269SS..SBendtrans-74.5139.1171.8-65.2-179.5000110.1I643 S649 K653I643-L651 HydrophobicContact CD1-CD1 4.26Å; I643-L651 HydrophobicContact CD1-CD2 3.88Å; I643-L651 HydrophobicContact CD1-CG 4.2Å; I643-L651 HydrophobicContact CG2-CD1 3.87Å; I643-L651 HydrophobicContact CG2-CG 4.12Å; S649-L651 PolarHBondContact OG-N 3.49Å; S649-L651 PolarHBondContact OG-O 2.96Å; S649-L651 VanDerWaalsContact OG-O 3.11Å; L651-K653 PolarHBondContact O-N 2.89Å
652G83.3Confident89.9Confident92 Ų9243.6 Ų43.695%0.94827%0.267SS*.SBendtrans81.6-28.7-178.300000114.5
653K86.6Confident89.6Confident44 Ų4448.5 Ų48.519%0.19129%0.286CS..SBendtrans-64.2148.2171.4-68.9-166.1169.2167.20111.7E648 S649 L651 E657 A658 T661E648-K653 IonicContact OE2-NZ 2.68Å; E648-K653 PolarHBondContact OE2-NZ 2.68Å; S649-K653 VanDerWaalsContact O-CD 3.28Å; S649-K653 WeakPolarHBondContact O-CD 3.44Å; S649-K653 WeakPolarHBondContact O-CE 3.34Å; L651-K653 PolarHBondContact O-N 2.89Å; K653-E657 VanDerWaalsContact CA-OE2 3.31Å; K653-E657 WeakPolarHBondContact CA-OE2 3.49Å; K653-E657 HydrophobicContact CB-CB 4.41Å; K653-E657 HydrophobicContact CB-CG 4.33Å; K653-E657 WeakPolarHBondContact CB-OE2 3.32Å; K653-E657 HydrophobicContact CD-CG 4.14Å; K653-E657 VanDerWaalsContact CD-OE1 3.3Å; K653-E657 WeakPolarHBondContact CD-OE1 3.18Å; K653-E657 WeakPolarHBondContact CE-OE1 3.21Å; K653-E657 HydrophobicContact CG-CG 4.43Å; K653-E657 VanDerWaalsContact CG-OE1 3.28Å; K653-E657 WeakPolarHBondContact CG-OE1 3.46Å; K653-A658 HydrophobicContact CB-CB 4.11Å; K653-T661 WeakPolarHBondContact CD-OG1 3.48Å; K653-T661 PolarHBondContact NZ-OG1 2.88Å
654A88.3Confident89.2Confident46 Ų4654.8 Ų54.838%0.3831%0.308SS..  trans-65.1151.4174.900000111.3D616 Q656 E657 A658D616-A654 WeakPolarHBondContact OD2-CA 3.45Å; A654-Q656 PolarHBondContact O-N 2.79Å; A654-E657 HydrophobicContact CB-CB 4.08Å; A654-E657 PolarHBondContact N-OE2 2.92Å; A654-E657 WeakPolarHBondContact O-CB 3.04Å; A654-E657 PolarHBondContact O-N 2.88Å; A654-A658 WeakPolarHBondContact O-CB 3.41Å; A654-A658 PolarHBondContact O-N 3.32Å
655N90.4Very high88.9Confident19 Ų1954.6 Ų54.610%0.10231%0.306CS..Hα-helixtrans-56-29.1-178.4-100.4-42.8000113.7G607 N608 R609 D616 G618 I619 M659G607-N655 WeakPolarHBondContact CA-OD1 3.02Å; N608-N655 PolarHBondContact O-ND2 3.02Å; R609-N655 VanDerWaalsContact CG-ND2 3.3Å; R609-N655 WeakPolarHBondContact CG-ND2 3.27Å; D616-N655 HydrophobicContact CB-CB 4.48Å; D616-N655 WeakPolarHBondContact CB-ND2 3.38Å; D616-N655 PolarHBondContact OD1-ND2 3.32Å; D616-N655 PolarHBondContact OD2-N 2.67Å; G618-N655 PolarHBondContact O-OD1 2.83Å; I619-N655 WeakPolarHBondContact CD1-OD1 2.8Å; N655-M659 WeakPolarHBondContact O-CG 3.22Å
656Q90.5Very high88.3Confident112 Ų11256.7 Ų56.752%0.52332%0.316SS..Hα-helixtrans-76.8-46.9172.5178.864.717.600111.6A654 M659 E660A654-Q656 PolarHBondContact O-N 2.79Å; Q656-M659 CarbonylContact O-C 3.58Å; Q656-M659 WeakPolarHBondContact O-CB 3.41Å; Q656-M659 PolarHBondContact O-N 3.1Å; Q656-M659 VanDerWaalsContact O-N 3.16Å; Q656-E660 WeakPolarHBondContact CG-OE1 3.22Å; Q656-E660 PolarHBondContact NE2-OE1 3.42Å; Q656-E660 WeakPolarHBondContact O-CG 3.43Å; Q656-E660 PolarHBondContact O-N 3.14Å
657E91.2Very high87.7Confident86 Ų8656.6 Ų56.640%0.40232%0.32SS..Hα-helixtrans-63.6-40.2-179.2-172.7-155.5162.400112.3K653 A654 M659 E660 T661K653-E657 VanDerWaalsContact CA-OE2 3.31Å; K653-E657 WeakPolarHBondContact CA-OE2 3.49Å; K653-E657 HydrophobicContact CB-CB 4.41Å; K653-E657 HydrophobicContact CB-CG 4.33Å; K653-E657 WeakPolarHBondContact CB-OE2 3.32Å; K653-E657 HydrophobicContact CD-CG 4.14Å; K653-E657 VanDerWaalsContact CD-OE1 3.3Å; K653-E657 WeakPolarHBondContact CD-OE1 3.18Å; K653-E657 WeakPolarHBondContact CE-OE1 3.21Å; K653-E657 HydrophobicContact CG-CG 4.43Å; K653-E657 VanDerWaalsContact CG-OE1 3.28Å; K653-E657 WeakPolarHBondContact CG-OE1 3.46Å; A654-E657 HydrophobicContact CB-CB 4.08Å; A654-E657 PolarHBondContact N-OE2 2.92Å; A654-E657 WeakPolarHBondContact O-CB 3.04Å; A654-E657 PolarHBondContact O-N 2.88Å; E657-M659 VanDerWaalsContact C-N 3.33Å; E657-E660 PolarHBondContact O-N 2.59Å; E657-T661 WeakPolarHBondContact O-CB 3.15Å; E657-T661 PolarHBondContact O-N 2.82Å; E657-T661 PolarHBondContact O-OG1 3.37Å
658A92.1Very high86.3Confident2 Ų259.8 Ų59.82%0.01733%0.328CS..Hα-helixtrans-65.9-35.6173.800000111.9I619 L650 K653 A654 L662I619-A658 HydrophobicContact CD1-CB 3.98Å; I619-A658 HydrophobicContact CG1-CB 3.7Å; L650-A658 HydrophobicContact CB-CB 4.15Å; L650-A658 HydrophobicContact CD2-CB 4.11Å; K653-A658 HydrophobicContact CB-CB 4.11Å; A654-A658 WeakPolarHBondContact O-CB 3.41Å; A654-A658 PolarHBondContact O-N 3.32Å; A658-L662 WeakPolarHBondContact O-CB 3.29Å; A658-L662 PolarHBondContact O-N 2.93Å
659M89.6Confident84.9Confident40 Ų4063 Ų6320%0.19734%0.343CS..Hα-helixtrans-70.5-33.5172.2-72.9-76.4-62.400112.3V605 I619 N655 Q656 E657 R663V605-M659 HydrophobicContact CB-SD 4.24Å; V605-M659 HydrophobicContact CG2-CE 3.8Å; V605-M659 HydrophobicContact CG2-SD 3.52Å; V605-M659 VanDerWaalsContact CG2-SD 3.52Å; I619-M659 HydrophobicContact CD1-CG 3.77Å; I619-M659 HydrophobicContact CD1-SD 4.16Å; I619-M659 HydrophobicContact CG2-SD 4.22Å; N655-M659 WeakPolarHBondContact O-CG 3.22Å; Q656-M659 CarbonylContact O-C 3.58Å; Q656-M659 WeakPolarHBondContact O-CB 3.41Å; Q656-M659 PolarHBondContact O-N 3.1Å; Q656-M659 VanDerWaalsContact O-N 3.16Å; E657-M659 VanDerWaalsContact C-N 3.33Å; M659-R663 WeakPolarHBondContact O-CB 3.45Å; M659-R663 WeakPolarHBondContact O-CG 3.39Å; M659-R663 PolarHBondContact O-N 3.12Å; M659-R663 VanDerWaalsContact O-N 3.11Å
660E89.2Confident83.3Confident83 Ų8362 Ų6239%0.38834%0.341SS..Hα-helixtrans-71.7-39173-73.8174.3-169.400112.1Q656 E657 R663 R664Q656-E660 WeakPolarHBondContact CG-OE1 3.22Å; Q656-E660 PolarHBondContact NE2-OE1 3.42Å; Q656-E660 WeakPolarHBondContact O-CG 3.43Å; Q656-E660 PolarHBondContact O-N 3.14Å; E657-E660 PolarHBondContact O-N 2.59Å; E660-R663 PolarHBondContact O-N 3.08Å; E660-R663 IonicContact OE1-NH2 2.72Å; E660-R664 VanDerWaalsContact O-CB 3.31Å; E660-R664 WeakPolarHBondContact O-CB 3.23Å; E660-R664 PolarHBondContact O-N 2.81Å
661T89.9Confident82.1Confident9 Ų962.9 Ų62.96%0.05535%0.346CS..Hα-helixtrans-55.8-58171.6-58.40000109.6E648 L650 K653 E657 R663 R664 S665E648-T661 HydrophobicContact CB-CG2 3.78Å; E648-T661 HydrophobicContact CG-CG2 4.37Å; E648-T661 WeakPolarHBondContact OE2-CG2 3.46Å; L650-T661 HydrophobicContact CD2-CG2 3.65Å; K653-T661 WeakPolarHBondContact CD-OG1 3.48Å; K653-T661 PolarHBondContact NZ-OG1 2.88Å; E657-T661 WeakPolarHBondContact O-CB 3.15Å; E657-T661 PolarHBondContact O-N 2.82Å; E657-T661 PolarHBondContact O-OG1 3.37Å; T661-R663 VanDerWaalsContact C-N 3.28Å; T661-R663 PolarHBondContact O-N 2.8Å; T661-R664 WeakPolarHBondContact O-CB 3.3Å; T661-R664 PolarHBondContact O-N 2.89Å; T661-S665 PolarHBondContact O-N 3.19Å; T661-S665 PolarHBondContact O-OG 2.91Å
662L89.4Confident80.9Confident4 Ų467.9 Ų67.92%0.02136%0.364CS..Hα-helixtrans-56.3-39.4178.3175.462.7000112.7V605 L642 V645 A658 M666 I676 L678V605-L662 HydrophobicContact CG1-CD2 4.23Å; V605-L662 HydrophobicContact CG2-CD2 3.81Å; L642-L662 HydrophobicContact CD1-CD2 3.86Å; V645-L662 HydrophobicContact CG1-CD1 4.06Å; V645-L662 HydrophobicContact CG2-CB 4.46Å; V645-L662 HydrophobicContact CG2-CD1 3.85Å; A658-L662 WeakPolarHBondContact O-CB 3.29Å; A658-L662 PolarHBondContact O-N 2.93Å; L662-M666 HydrophobicContact CD1-CE 4.48Å; L662-M666 HydrophobicContact CD1-SD 4.47Å; L662-M666 HydrophobicContact CG-CE 4.12Å; L662-M666 WeakPolarHBondContact O-CE 3.44Å; L662-M666 WeakPolarHBondContact O-CG 3.31Å; L662-M666 PolarHBondContact O-N 2.98Å; L662-I676 HydrophobicContact CD1-CD1 4.4Å; L662-L678 HydrophobicContact CD1-CD2 4.44Å
663R87.7Confident80.1Confident105 Ų10572.4 Ų72.440%0.39635%0.352SS..Hα-helixtrans-66.1-41.8174-77.2-172.8-65.2-99.48.2112.7M659 E660 T661 M666 S667M659-R663 WeakPolarHBondContact O-CB 3.45Å; M659-R663 WeakPolarHBondContact O-CG 3.39Å; M659-R663 PolarHBondContact O-N 3.12Å; M659-R663 VanDerWaalsContact O-N 3.11Å; E660-R663 PolarHBondContact O-N 3.08Å; E660-R663 IonicContact OE1-NH2 2.72Å; T661-R663 VanDerWaalsContact C-N 3.28Å; T661-R663 PolarHBondContact O-N 2.8Å; R663-M666 PolarHBondContact O-N 3.33Å; R663-S667 WeakPolarHBondContact O-CB 3.32Å; R663-S667 PolarHBondContact O-N 3.11Å; R663-S667 PolarHBondContact O-OG 3.12Å
664R86.3Confident79.7Confident150 Ų15071.7 Ų71.757%0.56636%0.357SS*.Hα-helixtrans-65.1-45.4178.4-168-174.3-58.2-142.63.3110.9E660 T661 M666 S667E660-R664 VanDerWaalsContact O-CB 3.31Å; E660-R664 WeakPolarHBondContact O-CB 3.23Å; E660-R664 PolarHBondContact O-N 2.81Å; T661-R664 WeakPolarHBondContact O-CB 3.3Å; T661-R664 PolarHBondContact O-N 2.89Å; R664-M666 VanDerWaalsContact C-N 3.3Å; R664-M666 PolarHBondContact O-N 2.63Å; R664-S667 WeakPolarHBondContact O-CB 3.48Å; R664-S667 PolarHBondContact O-N 2.62Å; R664-S667 VanDerWaalsContact O-N 3.14Å
665S85.8Confident79.5Confident5 Ų572.9 Ų72.94%0.03536%0.356CS..Hα-helixtrans-65.2-28.5177.1-44.90000113.8V645 T661 N671V645-S665 VanDerWaalsContact CG1-CB 3.45Å; T661-S665 PolarHBondContact O-N 3.19Å; T661-S665 PolarHBondContact O-OG 2.91Å; S665-N671 WeakPolarHBondContact O-CB 3.22Å; S665-N671 PolarHBondContact O-OD1 3.07Å
666M79.8Confident79.4Confident44 Ų4472 Ų7222%0.21735%0.351CS..Hα-helixtrans-81.9-22172.9-74.8-172.8-5800113.7L593 L601 L662 R663 R664 I676L593-M666 HydrophobicContact CD1-CG 4.32Å; L601-M666 HydrophobicContact CB-SD 3.54Å; L601-M666 VanDerWaalsContact CB-SD 3.54Å; L662-M666 HydrophobicContact CD1-CE 4.48Å; L662-M666 HydrophobicContact CD1-SD 4.47Å; L662-M666 HydrophobicContact CG-CE 4.12Å; L662-M666 WeakPolarHBondContact O-CE 3.44Å; L662-M666 WeakPolarHBondContact O-CG 3.31Å; L662-M666 PolarHBondContact O-N 2.98Å; R663-M666 PolarHBondContact O-N 3.33Å; R664-M666 VanDerWaalsContact C-N 3.3Å; R664-M666 PolarHBondContact O-N 2.63Å; M666-I676 HydrophobicContact CB-CD1 4.46Å; M666-I676 HydrophobicContact CG-CD1 3.42Å; M666-I676 VanDerWaalsContact CG-CD1 3.42Å
667S73.9Confident79.4Confident57 Ų5770 Ų7040%0.39934%0.342SS..SBendtrans-73.2157.5-177.9-62.60000110.6R663 R664 E669 G670 N671R663-S667 WeakPolarHBondContact O-CB 3.32Å; R663-S667 PolarHBondContact O-N 3.11Å; R663-S667 PolarHBondContact O-OG 3.12Å; R664-S667 WeakPolarHBondContact O-CB 3.48Å; R664-S667 PolarHBondContact O-N 2.62Å; R664-S667 VanDerWaalsContact O-N 3.14Å; S667-E669 PolarHBondContact O-N 2.88Å; S667-E669 VanDerWaalsContact O-N 3.1Å; S667-G670 PolarHBondContact O-N 2.8Å; S667-N671 PolarHBondContact O-N 2.85Å
668T59.2Low79.5Confident131 Ų13165.9 Ų65.980%0.80432%0.323SS*.THydrogen-bonded Turntrans-56.3-28.5-177.343.20000114
669E60.5Low79.6Confident149 Ų14968.3 Ų68.370%0.69634%0.335SS*.THydrogen-bonded Turntrans-63.3-41.7173.3-172.4177.5-161.700112.9S667S667-E669 PolarHBondContact O-N 2.88Å; S667-E669 VanDerWaalsContact O-N 3.1Å
670G58.3Low79.8Confident35 Ų3566.4 Ų66.436%0.36133%0.325SS..THydrogen-bonded Turntrans-90.6-35.4-179.300000114.4S667 K672S667-G670 PolarHBondContact O-N 2.8Å; G670-K672 VanDerWaalsContact C-N 3.34Å; G670-K672 PolarHBondContact O-N 2.99Å; G670-K672 VanDerWaalsContact O-N 3.15Å
671N64.4Low79.9Confident21 Ų2162.6 Ų62.611%0.11231%0.309CS..  trans-92.645.1-168-153.975.5000114.5S665 S667 R673 G674 M675S665-N671 WeakPolarHBondContact O-CB 3.22Å; S665-N671 PolarHBondContact O-OD1 3.07Å; S667-N671 PolarHBondContact O-N 2.85Å; N671-R673 PolarHBondContact O-N 2.72Å; N671-G674 WeakPolarHBondContact ND2-CA 3.41Å; N671-G674 PolarHBondContact O-N 2.77Å; N671-M675 PolarHBondContact ND2-N 3.39Å; N671-M675 PolarHBondContact OD1-O 2.81Å
672K62.4Low80Confident191 Ų19163.4 Ų63.483%0.8331%0.311SS*.THydrogen-bonded Turntrans-58.8-10.4-178.7-61.9-177.5-177.6178.40115.2G670G670-K672 VanDerWaalsContact C-N 3.34Å; G670-K672 PolarHBondContact O-N 2.99Å; G670-K672 VanDerWaalsContact O-N 3.15Å
673R66.6Low79.7Confident187 Ų18772.4 Ų72.471%0.70634%0.344SS*.THydrogen-bonded Turntrans-95.1-9.8-178.6-66.8-174.6176.9-174.80.9114.9N671 M675N671-R673 PolarHBondContact O-N 2.72Å; R673-M675 PolarHBondContact O-N 2.83Å; R673-M675 VanDerWaalsContact O-N 3.15Å
674G77.6Confident79.2Confident29 Ų2969.6 Ų69.630%0.29934%0.336SS..SBendtrans65.68.2-167.100000113.9L593 N671L593-G674 PolarHBondContact N-O 3.11Å; N671-G674 WeakPolarHBondContact ND2-CA 3.41Å; N671-G674 PolarHBondContact O-N 2.77Å
675M84.5Confident78.1Confident71 Ų7168 Ų6835%0.3535%0.349SS..EExtended strand (participates in β ladder)trans-141.5137.8-177.1-57.2-171.1-66.900109.7E590 V591 P592 N671 R673E590-M675 HydrophobicContact CG-CB 3.98Å; E590-M675 HydrophobicContact CG-CE 4.38Å; E590-M675 HydrophobicContact CG-SD 4.12Å; E590-M675 WeakPolarHBondContact OE1-CE 3.25Å; V591-M675 WeakPolarHBondContact O-CA 3.48Å; P592-M675 HydrophobicContact CB-CG 4.44Å; N671-M675 PolarHBondContact ND2-N 3.39Å; N671-M675 PolarHBondContact OD1-O 2.81Å; R673-M675 PolarHBondContact O-N 2.83Å; R673-M675 VanDerWaalsContact O-N 3.15Å
676I88.1Confident76.4Confident0 Ų076.8 Ų76.80%038%0.381CS..EExtended strand (participates in β ladder)trans-110.5121.7176.3-169166000110.2V591 L593 L601 V645 N646 L662 M666 L678V591-I676 HydrophobicContact CB-CG2 4.16Å; V591-I676 PolarHBondContact N-O 2.84Å; V591-I676 PolarHBondContact O-N 3.23Å; L593-I676 HydrophobicContact CD1-CB 3.99Å; L593-I676 HydrophobicContact CD1-CG2 3.9Å; L593-I676 HydrophobicContact CD2-CG2 3.82Å; L593-I676 HydrophobicContact CG-CB 4.22Å; L593-I676 HydrophobicContact CG-CG2 3.78Å; L601-I676 HydrophobicContact CD1-CG2 3.95Å; V645-I676 HydrophobicContact CG1-CD1 3.66Å; V645-I676 HydrophobicContact CG1-CG1 3.84Å; N646-I676 WeakPolarHBondContact OD1-CA 3.26Å; L662-I676 HydrophobicContact CD1-CD1 4.4Å; M666-I676 HydrophobicContact CB-CD1 4.46Å; M666-I676 HydrophobicContact CG-CD1 3.42Å; M666-I676 VanDerWaalsContact CG-CD1 3.42Å; I676-L678 HydrophobicContact CD1-CD2 4.3Å; I676-L678 HydrophobicContact CG1-CD2 4.13Å
677Q91.4Very high74.2Confident70 Ų7080.1 Ų80.133%0.32741%0.407SS..EExtended strand (participates in β ladder)trans-85.9130.9173.3-166.7-177.335.600109.4T588 F589 V645 N646T588-Q677 HydrophobicContact CG2-CG 3.93Å; F589-Q677 CarbonylContact O-C 3.52Å; F589-Q677 WeakPolarHBondContact O-CA 3.31Å; V645-Q677 CarbonylContact C-O 3.55Å; V645-Q677 WeakPolarHBondContact CA-O 3.34Å; N646-Q677 PolarHBondContact N-O 3.3Å; N646-Q677 PolarHBondContact OD1-N 2.97Å
678L93.2Very high72.1Confident0 Ų085 Ų850%043%0.429CS..EExtended strand (participates in β ladder)trans-126.5127.5-179.8-57.5170.9000108.5T588 F589 V591 L601 V645 L662 I676 V680T588-L678 CarbonylContact C-O 3.6Å; T588-L678 WeakPolarHBondContact CA-O 3.45Å; F589-L678 PolarHBondContact N-O 2.85Å; F589-L678 PolarHBondContact O-N 2.88Å; V591-L678 HydrophobicContact CG2-CD1 4.3Å; L601-L678 HydrophobicContact CD1-CD1 4.21Å; L601-L678 HydrophobicContact CD2-CD1 3.68Å; L601-L678 HydrophobicContact CD2-CD2 4.29Å; V645-L678 HydrophobicContact CG1-CD2 4.09Å; V645-L678 HydrophobicContact CG2-CD2 4.06Å; L662-L678 HydrophobicContact CD1-CD2 4.44Å; I676-L678 HydrophobicContact CD1-CD2 4.3Å; I676-L678 HydrophobicContact CG1-CD2 4.13Å; L678-V680 HydrophobicContact CB-CG2 4.23Å
679I93.7Very high70.8Confident53 Ų5385.6 Ų85.627%0.27242%0.423SS..EExtended strand (participates in β ladder)trans-99.3132165.5-53.6-175.9000107.5F586 T588 I643 A644F586-I679 HydrophobicContact CD1-CG2 4.46Å; T588-I679 HydrophobicContact CG2-CG1 4.46Å; I643-I679 HydrophobicContact CB-CB 4.35Å; I643-I679 HydrophobicContact CB-CG2 4.17Å; I643-I679 WeakPolarHBondContact CB-O 3.21Å; I643-I679 HydrophobicContact CG2-CG2 4.23Å; I643-I679 PolarHBondContact N-O 2.94Å; A644-I679 HydrophobicContact CB-CB 4.02Å; A644-I679 HydrophobicContact CB-CD1 4.04Å; A644-I679 HydrophobicContact CB-CG1 4.1Å; A644-I679 PolarHBondContact N-O 2.97Å; A644-I679 PolarHBondContact O-N 2.79Å
680V93.9Very high69.7Low0 Ų086 Ų860%043%0.429CS..EExtended strand (participates in β ladder)trans-133.1128.8-166.7177.30000110.3F586 L587 F589 L636 D640 Q641 L642 L678F586-V680 CarbonylContact C-O 3.53Å; F586-V680 VanDerWaalsContact CA-O 3.28Å; F586-V680 WeakPolarHBondContact CA-O 3.43Å; L587-V680 PolarHBondContact N-O 2.96Å; L587-V680 PolarHBondContact O-N 3.04Å; F589-V680 HydrophobicContact CD2-CB 4.46Å; F589-V680 HydrophobicContact CD2-CG2 3.82Å; F589-V680 HydrophobicContact CE2-CB 4.1Å; F589-V680 HydrophobicContact CE2-CG1 4.37Å; F589-V680 HydrophobicContact CE2-CG2 3.89Å; L636-V680 HydrophobicContact CD1-CG1 4.38Å; L636-V680 HydrophobicContact CD1-CG2 3.82Å; D640-V680 HydrophobicContact CB-CG1 3.52Å; Q641-V680 CarbonylContact O-C 3.5Å; Q641-V680 VanDerWaalsContact O-CA 3.26Å; Q641-V680 WeakPolarHBondContact O-CA 3.43Å; L642-V680 HydrophobicContact CD2-CG2 3.93Å; L678-V680 HydrophobicContact CB-CG2 4.23Å
681A92.3Very high68.3Low4 Ų496.4 Ų96.43%0.03346%0.457CS..EExtended strand (participates in β ladder)trans-96.4124.6168.300000110.6R584 E585 F586 Q641 I643R584-A681 HydrophobicContact CB-CB 4.38Å; E585-A681 CarbonylContact O-C 3.56Å; E585-A681 WeakPolarHBondContact O-CA 3.43Å; F586-A681 HydrophobicContact CD1-CB 3.86Å; F586-A681 HydrophobicContact CE1-CB 3.82Å; Q641-A681 HydrophobicContact CB-CB 4.31Å; Q641-A681 PolarHBondContact N-O 2.79Å; Q641-A681 PolarHBondContact O-N 3.31Å; I643-A681 HydrophobicContact CD1-CB 3.72Å; I643-A681 HydrophobicContact CG1-CB 3.71Å
682R91.5Very high67.1Low26 Ų26100.4 Ų100.410%0.09849%0.487CS..EExtended strand (participates in β ladder)trans-119.6136.1177.4-175.9179.4-63.7147.7-1.4109.9R584 E585 L587 R635 D640R584-R682 CarbonylContact C-O 3.54Å; R584-R682 WeakPolarHBondContact CA-O 3.25Å; R584-R682 WeakPolarHBondContact CB-O 3.48Å; E585-R682 HydrophobicContact CG-CB 3.91Å; E585-R682 WeakPolarHBondContact CG-O 3.48Å; E585-R682 PolarHBondContact N-O 2.95Å; E585-R682 PolarHBondContact O-N 3.29Å; E585-R682 WeakPolarHBondContact OE1-CD 3.2Å; E585-R682 IonicContact OE1-NH1 3.26Å; L587-R682 HydrophobicContact CD1-CB 4.41Å; R635-R682 PolarHBondContact O-NH2 3.31Å; D640-R682 IonicContact OD1-CZ 2.97Å; D640-R682 IonicContact OD1-NE 2.75Å; D640-R682 PolarHBondContact OD1-NE 2.95Å; D640-R682 IonicContact OD1-NH2 3.63Å; D640-R682 PolarHBondContact OD1-NH2 3.27Å; D640-R682 IonicContact OD2-CZ 4Å; D640-R682 IonicContact OD2-NE 3.69Å; D640-R682 IonicContact OD2-NH2 3.91Å; D640-R682 PolarHBondContact OD2-NH2 2.82Å
683R83.6Confident65.8Low192 Ų19297.2 Ų97.273%0.72549%0.485SS*.EExtended strand (participates in β ladder)trans-69.2129.9177-90.7-177.5161.8-177.4-7.1111.5T583 R584T583-R683 WeakPolarHBondContact O-CA 3.45Å; R584-R683 HydrophobicContact CG-CG 3.9Å
684I76.8Confident64.3Low46 Ų4691.6 Ų91.624%0.23649%0.486CS..  trans-87.6119.1176.6-50.8174.5000108.6L578 T583 E585 R686L578-I684 HydrophobicContact CD2-CD1 3.37Å; T583-I684 PolarHBondContact O-N 3.37Å; E585-I684 HydrophobicContact CB-CD1 3.95Å; E585-I684 HydrophobicContact CB-CG1 4Å; E585-I684 HydrophobicContact CG-CG1 4.03Å; I684-R686 HydrophobicContact CG2-CG 3.85Å; I684-R686 PolarHBondContact O-N 3.31Å; I684-R686 VanDerWaalsContact O-N 3.07Å
685S62.2Low62.2Low118 Ų11895.9 Ų95.983%0.82551%0.511SS*.  trans-8378177.6-61.30000111.1C687S685-C687 PolarHBondContact O-N 3.48Å
686R50.7Low60Low189 Ų18998.1 Ų98.171%0.71353%0.531SS*.  trans-85.782169.8-63.7-166.3-171.2-122.13.6110.6I684I684-R686 HydrophobicContact CG2-CG 3.85Å; I684-R686 PolarHBondContact O-N 3.31Å; I684-R686 VanDerWaalsContact O-N 3.07Å
687C32.9Very low57.2Low114 Ų114103 Ų10377%0.7757%0.571SS**  trans-164.7136168.7-166.80000106.9S685S685-C687 PolarHBondContact O-N 3.48Å
688N29.9Very low54.4Low158 Ų158104.5 Ų104.585%0.84560%0.596SS**SBendcis-100.1148.413-173.433000113.3
689E31.6Very low51.8Low145 Ų145110.1 Ų110.168%0.67863%0.632SS**  trans-96.9148.2-174.2-66.1-171.9122.200114.4R691E689-R691 PolarHBondContact O-N 3.22Å
690L37.9Very low49Very low157 Ų157115.9 Ų115.982%0.82266%0.658SS**  trans19.896.5144.8-60.4171000118.1
691R28.8Very low46.2Very low254 Ų254122.9 Ų122.996%0.95870%0.695SS**  trans-103.275.2151.8-157.4175.1-164.5179.95.9110.5E689E689-R691 PolarHBondContact O-N 3.22Å
692S38.7Very low43.3Very low105 Ų105128 Ų12873%0.73473%0.728SS**  trans-71.2135.6178-165.20000111.5
693P37Very low40.8Very low123 Ų123134.7 Ų134.780%0.79976%0.764SS**  trans-94.6126.7179.334.1-31.1000112.8
694G33.8Very low38.2Very low70 Ų70134.1 Ų134.172%0.72277%0.769SS**  trans138.787.616000000117.2
695S34.9Very low36.3Very low119 Ų119138.4 Ų138.483%0.83280%0.797SS**  trans47.1152135.3-60.30000123.3
696P37.7Very low34.9Very low117 Ų117141.2 Ų141.276%0.7680%0.798SS**  cis-136.7158.1-19.736.7-18.3000116.5
697A28.7Very low34.5Very low103 Ų103140.6 Ų140.685%0.85181%0.808SS**  trans44.6104.5143.800000122.2
698A32.8Very low34.6Very low101 Ų101140.3 Ų140.384%0.83580%0.799SS**  -156.4147.5126.400000109.9
699P37.7Very low35.4Very low119 Ų119140.6 Ų140.677%0.77380%0.8SS**  trans-116.1-174.1-171.940.8-29.8000115.7
700E35.2Very low35.7Very low173 Ų173143.6 Ų143.681%0.80881%0.805SS**  trans80.3139.5172.2-53.5-168.8179.900117.7
701L36.3Very low35.9Very low147 Ų147143.3 Ų143.377%0.7780%0.799SS**  cis-156.9144.8-17.9-107.8175000108
702P30.6Very low36.6Very low112 Ų112141.4 Ų141.473%0.72779%0.792SS**  trans-101.8155.7-175.437.9-33.4000114.8
703I38.7Very low37Very low166 Ų166147.9 Ų147.985%0.85180%0.801SS**  trans-139127.7163.7-61.1-179.5000108.7
704E28.6Very low37.2Very low181 Ų181150.2 Ų150.285%0.84680%0.804SS**  trans-97155.7173.3-63.7-179.3130.400111.7
705T36.7Very low37.5Very low135 Ų135150.8 Ų150.883%0.82880%0.798SS**  trans-155.3115.6152.8-53.90000109.5
706E33Very low37.6Very low178 Ų178154 Ų15483%0.83280%0.799SS**  trans-90.3159.5169-67.1-156.2130.500111.9
707L42.8Very low37.6Very low176 Ų176153 Ų15392%0.92180%0.795SS**  trans-137.2130.3150.2-81.1-179.6000110.8
708D35.1Very low38.2Very low108 Ų108155.1 Ų155.158%0.57879%0.791SS**  trans-83.3157.1175.3176.336.1000111.1R710D708-R710 VanDerWaalsContact OD2-CD 3.26Å; D708-R710 WeakPolarHBondContact OD2-CD 3.11Å; D708-R710 WeakPolarHBondContact OD2-CG 3.42Å; D708-R710 IonicContact OD2-NE 2.69Å
709D47.1Very low38.4Very low163 Ų163159.7 Ų159.787%0.87279%0.788SS**  trans-152.3100.5152.9-132.6-24.3000112
710R36.8Very low38.3Very low208 Ų208158.6 Ų158.679%0.78578%0.784SS**  trans-84130.9179.9-72.8154.4157.5171.5-6.7111.8D708D708-R710 VanDerWaalsContact OD2-CD 3.26Å; D708-R710 WeakPolarHBondContact OD2-CD 3.11Å; D708-R710 WeakPolarHBondContact OD2-CG 3.42Å; D708-R710 IonicContact OD2-NE 2.69Å
711E41.9Very low38.6Very low151 Ų151153.3 Ų153.371%0.70678%0.776SS**  trans-154.7157.7142-129.4-170.4-151.300116
712R45.2Very low39.2Very low215 Ų215153.7 Ų153.781%0.81178%0.776SS**  trans65.866.2163.6-59174.3-155.9162.717.1117.9
713R46.4Very low39.8Very low241 Ų241156.9 Ų156.991%0.90978%0.782SS**  trans-100.4131.2132.6-72.7-177173.1122.4-3.3108.5
714I40.6Very low39.9Very low171 Ų171152 Ų15288%0.87777%0.772SS**  trans-93.4133.6167.5-64.4177.3000107.6
715S39.6Very low40.6Very low83 Ų83151.9 Ų151.958%0.5878%0.776SS**  trans-134.9145-16255.60000113.6
716H37.7Very low40.9Very low185 Ų185152.5 Ų152.586%0.85678%0.775SS**  trans-148.4111.6154.4-59.2-68.4000105
717S38.8Very low41.2Very low97 Ų97152.6 Ų152.668%0.67878%0.775SS**  cis68.1140.926.7-150.10000112.7
718L40.1Very low40.9Very low148 Ų148149.2 Ų149.278%0.77577%0.766SS**  cis-111-17412.2-61156000110.7
719Y37.7Very low41.3Very low197 Ų197149.4 Ų149.477%0.77377%0.773SS**  cis-154.8166.7-5.6-135.6-144.5000105.8
720S35.8Very low40.9Very low96 Ų96148.4 Ų148.467%0.67177%0.773SS**  cis76.6130.534.4-360000115.8
721G42Very low41.1Very low62 Ų62148.9 Ų148.964%0.63978%0.775SS**  cis173.6-170.3-3.300000113.7
722I48Very low40.7Very low154 Ų154148.3 Ų148.379%0.7978%0.777SS**  trans62.5149.5165.378.8167.8000118.1
723E43Very low40.1Very low180 Ų180143 Ų14384%0.84178%0.779SS**  cis-170175.4-24.6-107140.9-143.400107.5
724G40.9Very low39.6Very low62 Ų62136.1 Ų136.164%0.63977%0.773SS**  cis173.5177.90.900000111.4
725L44.3Very low39.4Very low179 Ų179135.4 Ų135.494%0.93777%0.771SS**  trans64.2167.2179.5-94.268.7000118.5
726D42Very low39.1Very low149 Ų149135.8 Ų135.880%0.79777%0.774SS**  -161.1175.8-64.9-161.27.2000110.4
727E39.9Very low39.3Very low179 Ų179137.8 Ų137.884%0.83677%0.773SS**  trans72.3168.7172.4-102.2-171.3104.300119.6
728S36.8Very low39.6Very low105 Ų105139.2 Ų139.273%0.73477%0.772SS**  trans-157.5-170.5-145.4-760000113.5
729P43.4Very low39.5Very low112 Ų112140.2 Ų140.273%0.72778%0.775SS**  -133.2150.2-62.837.6-23.6000114.1
730T38.8Very low39.7Very low143 Ų143133.6 Ų133.688%0.87777%0.767SS**  trans-163.5131.4144.4-1.20000116.8
731R39.6Very low39.9Very low217 Ų217137.2 Ų137.282%0.81977%0.77SS**  trans62.3106.6140.4-148.9167.7-166.9141.22.9121.7
732N34.4Very low39.7Very low140 Ų140139.2 Ų139.275%0.74977%0.773SS**  trans80.6120.2141-70.99.5000122.3
733A33.3Very low39.2Very low102 Ų102139.2 Ų139.284%0.84377%0.77SS**  trans86.1142139.700000120.8
734A34.4Very low39.1Very low97 Ų97138.1 Ų138.180%0.80277%0.769SS**  trans85.9135.7166.700000119.8
735L36.9Very low38.7Very low156 Ų156140.4 Ų140.482%0.81778%0.775SS**  trans71.689.9154.7-62173.1000122.2
736S32.7Very low38.3Very low92 Ų92138 Ų13864%0.64377%0.77SS**  66.9145.9109.5-56.30000123.2
737R42.4Very low38.2Very low226 Ų226136.9 Ų136.985%0.85377%0.769SS**  trans81.2145.8161.6-66.2-176.7-73.9-160.9-2.1115.2
738I45.7Very low38.2Very low127 Ų127135.5 Ų135.565%0.65177%0.772SS**  cis-165.1164-2.2-125.3169.9000113.8
739M38.7Very low38.4Very low170 Ų170134.1 Ų134.184%0.83776%0.757SS**  trans64.6155167.2-82.9178.6-65.700118.4
740G42Very low38.3Very low58 Ų58134.5 Ų134.560%0.59875%0.75SS**  cis-175.8131.5-8.800000110.6
741K40Very low38.7Very low172 Ų172129.3 Ų129.375%0.74872%0.719SS**  70.3132.986.7-64.3165-176.3178.70112.9
742C37.3Very low39Very low103 Ų103124.5 Ų124.570%0.69671%0.706SS**  cis-150.2145.741.6-860000113.5
743Q37.5Very low39.6Very low155 Ų155119.5 Ų119.572%0.72468%0.679SS**  70.6149.589.5-53.7-177.341.700115.8
744L39.9Very low39.9Very low156 Ų156116.8 Ų116.882%0.81765%0.65SS**  cis-146.3177.439-79.1163.1000115.2
745S32Very low40.4Very low111 Ų111116.8 Ų116.878%0.77664%0.64SS**  trans-135.8176.5-156.7-45.70000115.9
746P37.5Very low40.6Very low128 Ų128114.4 Ų114.483%0.83163%0.632SS**  trans-97.1-136.4177.738.8-35000116.5
747T38.5Very low41.2Very low126 Ų126118 Ų11877%0.77364%0.641SS**  trans-133130.1-130-54.80000119.2
748V39.5Very low41.3Very low149 Ų149114.6 Ų114.690%0.90364%0.638SS**  trans57.9171.8146.3-174.20000122.1
749N41.1Very low41.5Very low76 Ų76116.2 Ų116.241%0.40664%0.643SS.*  trans-132.8-180-153-167.154.2000115.9T476T476-N749 PolarHBondContact OG1-ND2 2.95Å
750M41.1Very low41.8Very low121 Ų121113.7 Ų113.760%0.59663%0.632SS**  trans-156.8167.4-163-169.466.374.300117R478R478-M750 WeakPolarHBondContact CD-O 3.1Å; R478-M750 WeakPolarHBondContact CG-O 3.37Å; R478-M750 PolarHBondContact NE-O 3.26Å
751P49Very low42.3Very low33 Ų33117.5 Ų117.521%0.21464%0.639CS.*  trans-109.4-179179.232.1-14.9000118.2R478 V480R478-P751 WeakPolarHBondContact CD-O 3.42Å; R478-P751 PolarHBondContact NH1-O 3.42Å; R478-P751 WeakPolarHBondContact O-CB 3.34Å; V480-P751 HydrophobicContact CB-CB 4.27Å; V480-P751 HydrophobicContact CG2-CB 3.9Å; V480-P751 HydrophobicContact CG2-CG 3.95Å
752H45.6Very low42.3Very low117 Ų117117.5 Ų117.554%0.54263%0.634SS.*  cis-145.3-175.820.7-13.2105000116R478 V480 P487R478-H752 WeakPolarHBondContact O-CA 3.46Å; V480-H752 HydrophobicContact CB-CB 4.11Å; P487-H752 WeakPolarHBondContact CD-O 3.31Å; P487-H752 WeakPolarHBondContact CG-O 3.31Å
753D46.3Very low42.4Very low34 Ų34119.6 Ų119.618%0.18264%0.638CS.*  trans-67.60-160.8-92.9-21.7000129.7I482 G483 G484 S485 A486I482-D753 PolarHBondContact N-OD2 2.84Å; G483-D753 VanDerWaalsContact C-CB 3.43Å; G483-D753 VanDerWaalsContact CA-CB 3.48Å; G483-D753 PolarHBondContact N-OD2 3.01Å; G484-D753 VanDerWaalsContact N-CB 3.29Å; G484-D753 PolarHBondContact N-OD2 3.16Å; S485-D753 VanDerWaalsContact N-CG 3.33Å; S485-D753 PolarHBondContact N-OD1 3.45Å; S485-D753 CarbonylContact O-C 3.59Å; A486-D753 PolarHBondContact N-OD1 3.33Å
754D40Very low43Very low45 Ų45117.3 Ų117.324%0.24164%0.637CS.*  087.80-108.7-20000122.5Y451 G483 S485 G521Y451-D754 PolarHBondContact OH-OD1 2.92Å; G483-D754 CarbonylContact O-C 3.42Å; S485-D754 WeakPolarHBondContact CB-O 3.49Å; S485-D754 PolarHBondContact O-N 2.88Å; S485-D754 VanDerWaalsContact O-N 3.09Å; G521-D754 PolarHBondContact N-O 2.96Å
755T44.7Very low43.1Very low97 Ų97116.1 Ų116.160%0.59564%0.636SS**  trans-72.7161.4-170.7-63.10000122G483 G484G483-T755 WeakPolarHBondContact O-CB 3.47Å; G483-T755 PolarHBondContact O-N 3.09Å; G483-T755 PolarHBondContact O-OG1 2.78Å; G484-T755 WeakPolarHBondContact CA-OG1 2.98Å
756V40.7Very low43.3Very low107 Ų107118.4 Ų118.465%0.64864%0.638SS**  trans-143.7170164.8-1610000116.5
757M45.1Very low43.5Very low167 Ų167117.3 Ų117.382%0.82363%0.631SS**  trans-118-176.3-156-64-87-70.500118.7
758I44.1Very low43.6Very low155 Ų155115.8 Ų115.880%0.79562%0.623SS**  trans-170158.5140.9-98.5156.1000114.7
759E50Low43.3Very low161 Ų161116.6 Ų116.675%0.75262%0.617SS**  trans-89-165.4-168.3-50.698.7120.500116.5
760D44.9Very low43.2Very low116 Ų116121.1 Ų121.162%0.6264%0.64SS**  cis-165.5-175.318.5-171.329.2000113.9R762D760-R762 IonicContact OD1-CZ 3.43Å; D760-R762 IonicContact OD1-NE 3.4Å; D760-R762 PolarHBondContact OD1-NE 3.22Å; D760-R762 IonicContact OD1-NH2 2.9Å; D760-R762 PolarHBondContact OD1-NH2 3.31Å; D760-R762 IonicContact OD2-CZ 3.22Å; D760-R762 VanDerWaalsContact OD2-CZ 3.22Å; D760-R762 IonicContact OD2-NE 2.88Å; D760-R762 PolarHBondContact OD2-NE 2.83Å; D760-R762 IonicContact OD2-NH2 2.73Å; D760-R762 PolarHBondContact OD2-NH2 2.6Å
761D52.7Low42.7Very low139 Ų139120.3 Ų120.374%0.74365%0.646SS**  trans120.9159.7152.8-135.7-14.8000119.9
762R40.5Very low42Very low171 Ų171125.2 Ų125.265%0.64567%0.671SS**  trans-138.6166.3-131.3-68.3139.7-164.7-76.5-3.1115.5D760D760-R762 IonicContact OD1-CZ 3.43Å; D760-R762 IonicContact OD1-NE 3.4Å; D760-R762 PolarHBondContact OD1-NE 3.22Å; D760-R762 IonicContact OD1-NH2 2.9Å; D760-R762 PolarHBondContact OD1-NH2 3.31Å; D760-R762 IonicContact OD2-CZ 3.22Å; D760-R762 VanDerWaalsContact OD2-CZ 3.22Å; D760-R762 IonicContact OD2-NE 2.88Å; D760-R762 PolarHBondContact OD2-NE 2.83Å; D760-R762 IonicContact OD2-NH2 2.73Å; D760-R762 PolarHBondContact OD2-NH2 2.6Å
763L39.7Very low41.5Very low147 Ų147127.1 Ų127.177%0.7768%0.68SS**  cis-154.1-72.7-6.1-119.1169.9000119.8
764P49.5Very low40.9Very low108 Ų108129.7 Ų129.770%0.70170%0.701SS**  trans-132.4175.1-131.540.7-26.1000122.4
765V42.6Very low41.1Very low131 Ų131133 Ų13379%0.79473%0.728SS**  trans92.5131.6163.1-175.80000117.3
766L36.8Very low40.7Very low158 Ų158134 Ų13483%0.82774%0.739SS**  cis-159.3168.9-26.5-99.5-175.1000107.7
767P40.5Very low40.6Very low105 Ų105133.8 Ų133.868%0.68274%0.742SS**  trans-114.2-156.4-167.446.1-37.4000113
768P40.9Very low40.4Very low94 Ų94129.5 Ų129.561%0.6173%0.728SS**  cis-127.4-169.3-24.820.24.5000113.9
769H33.7Very low40.3Very low167 Ų167129.2 Ų129.277%0.77372%0.723SS**  trans116.2148.1145.8-60.2-69000119.8
770L37.8Very low40.3Very low170 Ų170128 Ų12889%0.8972%0.722SS**  trans78.3156166.2-51-170.4000118.3
771S32.3Very low40.7Very low104 Ų104128.9 Ų128.973%0.72773%0.727SS**  trans-132.5170.8-157-48.40000113
772D34.4Very low40.6Very low136 Ų136128.6 Ų128.673%0.72773%0.73SS**  trans79.8118.9142.8-75.6-50.2000122.6
773Q35Very low40.8Very low157 Ų157124 Ų12473%0.73474%0.735SS**  92.2125.2125.6-69.1-67.8-11.600124
774S34Very low40.6Very low89 Ų89126 Ų12662%0.62274%0.738SS**  trans81.7103.7132.7-800000123.8
775S43.1Very low40.2Very low114 Ų114127.1 Ų127.180%0.79774%0.737SS**  62.4166.396.8-56.80000123.3
776S36.3Very low40.1Very low119 Ų119128 Ų12883%0.83273%0.734SS**  trans83.7162.7165.4-1300000115.8
777S38.1Very low40.2Very low101 Ų101125.8 Ų125.871%0.70673%0.727SS**  cis-147.8176.6869.10000109.9
778S40.7Very low40Very low77 Ų77129.9 Ų129.954%0.53874%0.737SS.*  cis-157.4-171.215.434.10000110.4
779H43.6Very low39.8Very low149 Ų149129.7 Ų129.769%0.6974%0.743SS**  trans83.4148.7165.8-50.5-71.5000117.9
780D49.9Very low40.3Very low136 Ų136124.9 Ų124.973%0.72774%0.74SS**  cis-169.8154.4-23.8-96-14.4000106
781D51.6Low40.2Very low135 Ų135122.5 Ų122.572%0.72273%0.732SS**  cis-157.5172-16178.633.9000107.5
782V52.4Low40.5Very low133 Ų133128.9 Ų128.981%0.80674%0.74SS**  trans60.4129.2-179.2-47.90000116.2
783G44.4Very low40.6Very low74 Ų74126.8 Ų126.876%0.76374%0.742SS**  cis-173.9176.2-6.300000107.7
784F36.1Very low40.5Very low190 Ų190128.7 Ų128.783%0.83375%0.748SS**  cis-167.4145.710.9-164.4-122000109.1
785I39.7Very low40.6Very low130 Ų130128.8 Ų128.867%0.66775%0.754SS**  trans65.7132.1168.2-75.1175000116.5
786M40.4Very low40Very low149 Ų149129 Ų12973%0.73475%0.75SS**  cis-168.6163.5-4.7-97.6170.759.700105.5
787T38.7Very low40.1Very low112 Ų112130.2 Ų130.269%0.68775%0.746SS**  cis-175.1157.8-5.825.40000107.4
788E37.1Very low40Very low191 Ų191130 Ų13089%0.89375%0.745SS**  cis-133.2-82.6-2.4-87-154.591.100112.8
789A37.4Very low39.8Very low90 Ų90133.1 Ų133.174%0.74476%0.755SS**  trans-160.2179.7-156.800000111.4
790G43.6Very low39.6Very low67 Ų67130.6 Ų130.669%0.69175%0.754SS**  cis173.7-172.36.100000110.6
791T35.9Very low39.3Very low119 Ų119128 Ų12873%0.7375%0.752SS**  cis-171.6-173-7.48.90000109.7
792W38.8Very low38.8Very low238 Ų238128.2 Ų128.290%0.90275%0.753SS**  trans97.778.5161.5-57.997000121.1
793A35.8Very low38.1Very low93 Ų93127 Ų12777%0.76975%0.749SS**  13.6159.8126.600000123.4
794K33.1Very low37.7Very low197 Ų197128 Ų12886%0.85775%0.745SS**  cis176.3168-14.4178.2168.3178.1175.70110.3
795A35.3Very low37.9Very low90 Ų90126.6 Ų126.674%0.74475%0.745SS**  trans107.2153.4149.200000120.5
796T32.2Very low37.7Very low118 Ų118125.7 Ų125.772%0.72475%0.75SS**  cis-171.2166.2-33.6-59.40000109
797I37.7Very low37.8Very low146 Ų146124.1 Ų124.175%0.74975%0.751SS**  trans116.2113147.9-62.7-178.9000119.4
798S34.8Very low37.6Very low96 Ų96126 Ų12667%0.67176%0.757SS**  trans54.6159.9140.2-69.60000123.4
799D38Very low37.6Very low142 Ų142122.3 Ų122.376%0.75975%0.747SS**  cis-170174.7-9.2-104.6-36.2000108.2
800S39.8Very low37.7Very low96 Ų96124.3 Ų124.367%0.67175%0.745SS**  cis-166.9-151.7-1354.30000108.5
801A42.8Very low37.4Very low82 Ų82126.9 Ų126.968%0.67875%0.75SS**  trans74.895.817400000116.3
802D40.2Very low37.4Very low139 Ų139126.7 Ų126.774%0.74375%0.748SS**  73.2139.350.3-57.8-65.6000114.1
803C37.6Very low37.3Very low108 Ų108122.9 Ų122.973%0.7375%0.745SS**  cis-168.1171.1-8.4-115.40000106.6
804S37Very low37.5Very low95 Ų95123 Ų12366%0.66475%0.746SS**  cis-165.4-165.1-11.642.30000106.2
805L40Very low37.8Very low161 Ų161123.1 Ų123.184%0.84375%0.747SS**  cis-149.5170.721.5-77.2170.1000111.1
806S36.7Very low37.7Very low110 Ų110126.9 Ų126.977%0.76975%0.749SS**  trans-91.7-177.3162.9-520000110.4
807P41.7Very low38Very low116 Ų116131.3 Ų131.375%0.75375%0.753SS**  cis-146.7178.211.546.1-26.7000119.2
808D33.4Very low37.9Very low151 Ų151133 Ų13381%0.80776%0.757SS**  trans73.8150.2144.1-125.9-22.6000123.2
809V37.6Very low37.9Very low115 Ų115131.7 Ų131.770%0.69776%0.759SS**  trans48.4113.6166.3-167.60000117.3
810D39.7Very low37.6Very low131 Ų131134.7 Ų134.770%0.70177%0.766SS**  -170.9149.366.5-152.322.5000111.4V812D810-V812 PolarHBondContact O-N 3.44Å
811P36.6Very low37.5Very low122 Ų122133.3 Ų133.379%0.79277%0.766SS**  trans-96.989.3-17235.8-30000113.7
812V36.7Very low37.1Very low114 Ų114141.1 Ų141.169%0.69178%0.778SS**  trans-125.7106.6-177.2-174.20000113D810D810-V812 PolarHBondContact O-N 3.44Å
813L37.2Very low37Very low158 Ų158143.4 Ų143.483%0.82778%0.784SS**SBendtrans162.262.1137.1-86.6-176.9000113.6
814A40.5Very low37.1Very low96 Ų96143.3 Ų143.379%0.79379%0.785SS**SBendtrans-156.970164.400000113.5
815F38.9Very low37.2Very low200 Ų200147.1 Ų147.188%0.87780%0.795SS**  trans18.7107.8160.7-63.3-82.1000120
816Q33.6Very low36.9Very low169 Ų169144.1 Ų144.179%0.7979%0.787SS**  trans-67.7171.4161.5-60.5179.9-600113.1
817R37.4Very low36.8Very low211 Ų211146.1 Ų146.180%0.79678%0.784SS**  trans93.275.1139.9-161.4169-73-100.9-0.6118.5
818E35.2Very low36.8Very low181 Ų181148.5 Ų148.585%0.84678%0.783SS**  -7.9131.4118178.6-179.8-146.300116
819G35.1Very low37.1Very low69 Ų69152.4 Ų152.471%0.71179%0.786SS**  trans171.1108.5172.900000117.2
820F32.9Very low36.9Very low205 Ų205152.3 Ų152.390%0.89979%0.786SS**  trans-21.2118.2165.7-65.5-96.1000119.5
821G36Very low36.9Very low66 Ų66154.5 Ų154.568%0.6879%0.789SS**  62.3125.2113.900000121.8
822R35.2Very low37Very low247 Ų247156.6 Ų156.693%0.93279%0.788SS**  trans73.5152.4172.7-44.1172.5-172.9-102.7-0.6111.8
823Q37.9Very low36.9Very low186 Ų186160.7 Ų160.787%0.86980%0.797SS**  cis-134.8167.519.4-59.2174.24.400112.2
824S39.6Very low37Very low107 Ų107158.8 Ų158.875%0.74880%0.797SS**  trans-82153.8165.5-52.50000111.1
825M38.5Very low36.7Very low175 Ų175161.4 Ų161.486%0.86280%0.798SS**  -179.7168.9118.6-95.9-54.5-74.700112.8
826S35Very low36.7Very low98 Ų98156.4 Ų156.469%0.68579%0.794SS**  trans-90.1170.4-168.6-46.60000115.5
827E35.1Very low37.3Very low151 Ų151153.5 Ų153.571%0.70679%0.792SS**  trans102.2126.7139.9-157171.3141.800121.4
828K41.1Very low37.8Very low166 Ų166152.7 Ų152.772%0.72280%0.797SS**  trans27.2119.7155.6-59163.2-160.3153.80121
829R40.2Very low38.3Very low234 Ų234151.3 Ų151.388%0.88379%0.794SS**  -178132.5115.3-95.8163.1174.7-177.4-1.4108.1
830T33.1Very low38.7Very low112 Ų112153.3 Ų153.369%0.68779%0.789SS**  80115.559.2-131.50000114.6
831K40Very low39.3Very low178 Ų178152.5 Ų152.577%0.77479%0.785SS**  trans65.1162.9170.2-53.3-177.3-177.6-177.20115.1
832Q38.6Very low40.2Very low166 Ų166154 Ų15478%0.77678%0.781SS**  cis-142.6175.74.3-150.7152.9-82.500113
833F33.2Very low40.7Very low199 Ų199150.6 Ų150.687%0.87377%0.773SS**  trans-87.9151.2-174.7-58.8-104.3000114.7
834S39.3Very low41Very low118 Ų118147.7 Ų147.783%0.82577%0.768SS**  trans175.4137137.852.60000109.5
835D35.8Very low41.3Very low151 Ų151154.2 Ų154.281%0.80778%0.776SS**  cis-154.2172.6-10.2-16610000108.9
836A37.5Very low41.4Very low96 Ų96154.8 Ų154.879%0.79377%0.774SS**  trans-133.696.9-176.200000112.7
837S47.1Very low41.9Very low107 Ų107155.2 Ų155.275%0.74878%0.777SS**  trans-140.910.8-168.462.10000117.3
838Q48.3Very low42.4Very low195 Ų195157 Ų15791%0.91178%0.782SS**  trans-127.5120.5166.4-81-171.5-18.500111.6
839L44.7Very low42.5Very low151 Ų151153.9 Ų153.979%0.79178%0.782SS**  trans-147.5163.7-176.9-136.1171.5000107.6
840D44.5Very low42.8Very low111 Ų111151 Ų15159%0.59478%0.78SS**  trans66.8146.3-178.6-59.7-61.5000114.4
841F45.8Very low43.5Very low188 Ų188152.2 Ų152.283%0.82578%0.783SS**  cis-125.5134.225.9-79.4-97.8000111.5
842V53.5Low43.5Very low99 Ų99150.3 Ų150.360%0.678%0.78SS**  74.3128.472.31610000111.1
843K45.3Very low43.7Very low175 Ų175148.6 Ų148.676%0.76178%0.781SS**  cis-162.9172.231.4-145.7165.2-170171.50114.2
844T45.8Very low44.1Very low124 Ų124143 Ų14376%0.76177%0.772SS**  trans62.4142.8156.237.60000120
845R45.5Very low44.2Very low244 Ų244144.5 Ų144.592%0.92177%0.77SS**  cis-150154.8-14.2-169.2171.1-177.7160.2-0.4108
846K40.2Very low44.7Very low187 Ų187144.6 Ų144.681%0.81377%0.766SS**  trans-142.6148.6-167.9-153.8-176.3-172.7174.90111.1
847S44.8Very low45.1Very low107 Ų107144.6 Ų144.675%0.74876%0.756SS**  trans66.7169.2158.9-62.20000117.9
848K45.9Very low44.9Very low188 Ų188148 Ų14882%0.81776%0.757SS**  cis175.1163.4-30.9-173.9171.7179.6176.50107.2
849S43Very low44.7Very low102 Ų102145.1 Ų145.171%0.71375%0.748SS**  trans94.6135151.177.70000121.2
850M47.1Very low44.5Very low172 Ų172144.6 Ų144.685%0.84775%0.746SS**  trans40.3116.7144.9-58.7-166.1-23.300119.7
851D47Very low44.3Very low139 Ų139143.9 Ų143.974%0.74375%0.746SS**  83.5136.171.1-163.226.3000114.2
852L41.6Very low44.4Very low138 Ų138140.8 Ų140.872%0.72374%0.742SS**  trans69.7106.4174.9-53.9-175000122.3
853V41.8Very low43.8Very low129 Ų129143.1 Ų143.178%0.78275%0.751SS**  82.8114121.2177.80000121.4
854A41.2Very low43.6Very low83 Ų83141.3 Ų141.369%0.68675%0.75SS**  trans80.7142.4140.700000123.8
855D42.8Very low43.3Very low148 Ų148142.3 Ų142.379%0.79175%0.745SS**  trans63.6109.8147.8-63.87.4000123.3
856E45.5Very low42.9Very low154 Ų154141.5 Ų141.572%0.7274%0.743SS**  68.2108.7123.3-65.1-63.386.100122
857T45.6Very low42.6Very low96 Ų96137.4 Ų137.459%0.58974%0.743SS**  trans84.7105.4133.8620000122
858K42.7Very low42.1Very low177 Ų177136.2 Ų136.277%0.7775%0.748SS**  77.1111.5119-69.8176.8-177.2172.90121.3
859L44.1Very low41.5Very low136 Ų136132.6 Ų132.671%0.71275%0.747SS**  80.7116.2126-60.6172.2000120.5
860N40.7Very low41.3Very low139 Ų139133.4 Ų133.474%0.74375%0.749SS**  74.5148.4123.2-67.221.4000120.9
861T41Very low40.7Very low97 Ų97130 Ų13060%0.59574%0.743SS**  cis-170.2147.6-13.3-86.50000108.6
862V47.5Very low40.4Very low122 Ų122133.2 Ų133.274%0.73975%0.745SS**  trans57.2167.6167.4-61.90000118.4
863D41.2Very low40.3Very low149 Ų149132.2 Ų132.280%0.79774%0.74SS**  cis-170.1169.8-36-92.2-5.4000105.7
864D40.2Very low40.4Very low137 Ų137133.1 Ų133.173%0.73375%0.745SS**  cis-167-175.2-30.1176.540.8000105.8
865Q40.3Very low40.5Very low144 Ų144132.3 Ų132.367%0.67375%0.745SS**  trans84.6112.5164.1-55.2-163.855.100117.6
866R36.3Very low40.7Very low228 Ų228131.1 Ų131.186%0.8675%0.745SS**  41.4142.4122.7-57178.6-175.8-160.42.9119.5
867A35.1Very low40.7Very low100 Ų100128.9 Ų128.983%0.82675%0.747SS**  cis-173.6161.3-1400000108.2
868G33.2Very low40.7Very low83 Ų83132.9 Ų132.986%0.85676%0.763SS**  trans106.6119.1166.100000114.5
869S33.9Very low40.7Very low112 Ų112128 Ų12878%0.78376%0.764SS**  trans-124.5163.5163.267.20000107.4
870P39.2Very low40.9Very low118 Ų118129.3 Ų129.377%0.76677%0.77SS**  -150.7-176.893.139-22.3000115.1
871S33.8Very low41Very low102 Ų102131 Ų13171%0.71377%0.771SS**  trans103.2118.5144.5-141.80000119
872R39.9Very low41.1Very low206 Ų206135.6 Ų135.678%0.77778%0.783SS**  trans84.8119.4142.8-73.6176.679.4153.812.1123.4
873D40.2Very low40.5Very low117 Ų117134.3 Ų134.363%0.62678%0.78SS**  84.7156.6129.1-61.7-21.9000121.2
874V43.5Very low40.4Very low147 Ų147132.5 Ų132.589%0.89178%0.778SS**  trans78.5110.4176.7-165.10000116.9
875G44.8Very low40.4Very low66 Ų66129.8 Ų129.868%0.6877%0.77SS**  trans-101-134.1163.800000110.8
876P46.3Very low40.8Very low124 Ų124130 Ų13081%0.80578%0.775SS**  cis-132.6174.8-1142.1-27.6000113.8
877S45.7Very low41.8Very low107 Ų107125.6 Ų125.675%0.74876%0.764SS**  trans173.8145.2132.441.40000114.8
878L45.2Very low42.6Very low179 Ų179123.7 Ų123.794%0.93775%0.745SS**  trans50.1117.1152.9-61.5167.7000120.3
879G42.9Very low43.3Very low75 Ų75125.4 Ų125.477%0.77373%0.734SS**  trans167.224.7168.700000120.2
880L48.7Very low44.2Very low163 Ų163127.4 Ų127.485%0.85373%0.731SS**  trans-83.6126.7173.3-65.5175.2000109.9
881K43.1Very low45.1Very low176 Ų176125.8 Ų125.877%0.76572%0.719SS**  71.498.557.6-81.2-172.5170.8174.20114.5
882K42.2Very low45.8Very low192 Ų192123.3 Ų123.384%0.83571%0.705SS**  171.1152.5103.5-95.1160.8-179.5-179.10115.4
883S35.6Very low46.7Very low96 Ų96118.6 Ų118.667%0.67170%0.699SS**  trans26124.4150.360.70000121.7
884S37.5Very low47.5Very low110 Ų110115.7 Ų115.777%0.76969%0.691SS**  trans-94.791.2138.9-178.20000108.8
885S41.2Very low48.1Very low80 Ų80115.7 Ų115.756%0.55968%0.681SS**  trans-78.3158.5159.4-167.50000109E887 S888S885-E887 PolarHBondContact O-N 3.05Å; S885-E887 VanDerWaalsContact O-N 3.15Å; S885-S888 WeakPolarHBondContact O-CB 3.46Å; S885-S888 PolarHBondContact O-N 2.72Å
886L48.8Very low48.4Very low149 Ų149118.6 Ų118.678%0.7869%0.685SS**THydrogen-bonded Turntrans-62.4-26.9-170.1-159.7133.2000113.5S888L886-S888 PolarHBondContact O-N 3.47Å
887E58.1Low48.9Very low136 Ų136118.1 Ų118.164%0.63668%0.68SS**THydrogen-bonded Turntrans-59.3-28.1173.1-122.880.2128.100114.3S885 L889 Q890S885-E887 PolarHBondContact O-N 3.05Å; S885-E887 VanDerWaalsContact O-N 3.15Å; E887-L889 PolarHBondContact O-N 3.47Å; E887-Q890 PolarHBondContact O-N 3.15Å; E887-Q890 VanDerWaalsContact O-N 3.09Å
888S51.2Low49.3Very low59 Ų59119.2 Ų119.241%0.41368%0.677SS.*Hα-helixtrans-65.4-19.6-167.1-165.30000113.9S885 L886 Q890 A892S885-S888 WeakPolarHBondContact O-CB 3.46Å; S885-S888 PolarHBondContact O-N 2.72Å; L886-S888 PolarHBondContact O-N 3.47Å; S888-Q890 VanDerWaalsContact C-N 3.34Å; S888-A892 WeakPolarHBondContact O-CB 3.22Å; S888-A892 PolarHBondContact O-N 3.21Å
889L46.7Very low49.1Very low120 Ų120118.3 Ų118.363%0.62867%0.673SS**Hα-helixtrans-71.2-28.3178-74.6167.3000112.5E887 A892 V893E887-L889 PolarHBondContact O-N 3.47Å; L889-A892 PolarHBondContact O-N 3.48Å; L889-V893 WeakPolarHBondContact O-CG2 3.25Å; L889-V893 PolarHBondContact O-N 3.48Å
890Q53Low49Very low153 Ų153117.9 Ų117.972%0.71567%0.669SS**Hα-helixtrans-69.9-40.1179.9-63.8-174.8-000111.4E887 S888 V893 A894E887-Q890 PolarHBondContact O-N 3.15Å; E887-Q890 VanDerWaalsContact O-N 3.09Å; S888-Q890 VanDerWaalsContact C-N 3.34Å; Q890-V893 PolarHBondContact O-N 3.22Å; Q890-A894 PolarHBondContact O-N 3.16Å
891T58.2Low48.6Very low85 Ų85117.9 Ų117.952%0.52167%0.67SS.*Hα-helixtrans-69.3-39.5173.1-41.30000111.9V893 A894 E895T891-V893 VanDerWaalsContact C-N 3.25Å; T891-V893 PolarHBondContact O-N 2.94Å; T891-A894 WeakPolarHBondContact O-CB 3.48Å; T891-A894 PolarHBondContact O-N 2.77Å; T891-E895 PolarHBondContact O-N 3.24Å; T891-E895 VanDerWaalsContact O-N 3.11Å
892A50.1Low48.7Very low50 Ų50117.7 Ų117.741%0.41368%0.675SS.*Hα-helixtrans-63.8-28.7177.800000113.2S888 L889 V896S888-A892 WeakPolarHBondContact O-CB 3.22Å; S888-A892 PolarHBondContact O-N 3.21Å; L889-A892 PolarHBondContact O-N 3.48Å; A892-V896 WeakPolarHBondContact O-CG2 3.43Å
893V58.3Low48.9Very low107 Ų107113.8 Ų113.865%0.64867%0.669SS**Hα-helixtrans-74.4-31.7171.7169.60000111.9L889 Q890 T891L889-V893 WeakPolarHBondContact O-CG2 3.25Å; L889-V893 PolarHBondContact O-N 3.48Å; Q890-V893 PolarHBondContact O-N 3.22Å; T891-V893 VanDerWaalsContact C-N 3.25Å; T891-V893 PolarHBondContact O-N 2.94Å
894A56.2Low49.1Very low56 Ų56117.4 Ų117.446%0.46367%0.673SS.*Hα-helixtrans-70.4-42.8177.600000112.8Q890 T891 V896 T897Q890-A894 PolarHBondContact O-N 3.16Å; T891-A894 WeakPolarHBondContact O-CB 3.48Å; T891-A894 PolarHBondContact O-N 2.77Å; A894-V896 PolarHBondContact O-N 3.01Å; A894-T897 PolarHBondContact O-N 2.76Å; A894-T897 PolarHBondContact O-OG1 3.26Å
895E55.8Low49.4Very low146 Ų146121.2 Ų121.268%0.68268%0.679SS**Hα-helixtrans-67.7-19.5-176.8-69.2-174.1170.200114T891 T897T891-E895 PolarHBondContact O-N 3.24Å; T891-E895 VanDerWaalsContact O-N 3.11Å; E895-T897 PolarHBondContact O-N 2.88Å
896V52.6Low49.5Very low127 Ų127127.5 Ų127.577%0.7769%0.69SS**THydrogen-bonded Turntrans-68.5-12.7176.8170.30000113.1A892 A894A892-V896 WeakPolarHBondContact O-CG2 3.43Å; A894-V896 PolarHBondContact O-N 3.01Å
897T55.5Low49.6Very low114 Ų114126 Ų12670%0.69969%0.689SS**THydrogen-bonded Turntrans-88-5.4-177.562.90000115.1A894 E895A894-T897 PolarHBondContact O-N 2.76Å; A894-T897 PolarHBondContact O-OG1 3.26Å; E895-T897 PolarHBondContact O-N 2.88Å
898L54.2Low48.9Very low130 Ų130130.8 Ų130.868%0.68170%0.701SS**SBendtrans-127.8141.5-174.9-78.8159.8000112.5
899N41.7Very low48.8Very low161 Ų161133.9 Ų133.986%0.86172%0.72SS**  trans71.684.5174-53.6-19.8000116.9
900G40.1Very low49Very low66 Ų66139.2 Ų139.268%0.6873%0.732SS**  trans-85.7179.2162.900000114.2
901N41.6Very low48.7Very low163 Ų163139.9 Ų139.987%0.87274%0.739SS**  trans77.1105.3177.1-53.8-40.8000117.7
902I44.8Very low48.6Very low171 Ų171143.4 Ų143.488%0.87775%0.753SS**  179.2142122.3-91.4155.5000108.9
903P45.4Very low48.5Very low110 Ų110152.9 Ų152.971%0.71478%0.777SS**  trans-102.4147.7-153.737.2-35.6000118
904F40.1Very low48Very low173 Ų173150.5 Ų150.576%0.75978%0.775SS**  trans11.9118.2156.7-62.7-83.1000121.5
905H43.3Very low47.8Very low190 Ų190160.2 Ų160.288%0.8880%0.8SS**  trans-136.5119.2139.9-136.5-78.6000108.8
906R44.6Very low47.4Very low212 Ų212157 Ų15780%0.881%0.805SS**  trans-105.8113.4-179.6-82.2-173.5178.1164.7-0.2111.9
907P50.2Low47.2Very low117 Ų117156.3 Ų156.376%0.7681%0.805SS**PPolyproline II helixtrans-67.8153.9162.3-16.931.8000111.4
908R42.6Very low47.2Very low237 Ų237154.8 Ų154.889%0.89479%0.793SS**PPolyproline II helixtrans-70.2135.4172-73.8-179.6171.5133.1-4.6110.5R910R908-R910 PolarHBondContact O-N 2.63Å
909P50.9Low47.8Very low123 Ų123156.6 Ų156.680%0.79980%0.798SS**PPolyproline II helixtrans-67.7128.9171.328.6-33.3000110.2
910R50.4Low49.2Very low233 Ų233153.2 Ų153.288%0.87979%0.787SS**PPolyproline II helixtrans-77.6135.1168-74.7-177.4168.299.5-6.4108.8R908 I912R908-R910 PolarHBondContact O-N 2.63Å; R910-I912 PolarHBondContact O-N 2.79Å
911I45.6Very low50.4Low167 Ų167155.7 Ų155.786%0.85678%0.779SS**  trans-73.3108.7-177.4-60.4168000109.3
912I55.9Low52Low159 Ų159156.7 Ų156.782%0.81577%0.77SS**  trans-103.7118.9165.8-61.9178.4000107.3R910 G914R910-I912 PolarHBondContact O-N 2.79Å; I912-G914 PolarHBondContact O-N 2.9Å
913R49.1Very low53.2Low248 Ų248150.8 Ų150.894%0.93675%0.747SS**  trans-82.458.8-170.7-164.4174.7179.7156.9-0.9112.7
914G47.8Very low54.3Low58 Ų58148.5 Ų148.560%0.59874%0.738SS**  trans-68.6152.6165.200000111.5I912 G916I912-G914 PolarHBondContact O-N 2.9Å; G914-G916 PolarHBondContact O-N 3Å
915R51.7Low55.7Low260 Ų260145.4 Ų145.498%0.98173%0.728SS**  trans-75.583.6-179.8-69.4-176.5178.2-177.3-0.2111.2
916G47.2Very low56.9Low78 Ų78141.1 Ų141.180%0.80471%0.711SS**  trans-100.266.5178.400000114G914G914-G916 PolarHBondContact O-N 3Å
917C49.7Very low57.9Low113 Ų113138.7 Ų138.776%0.76471%0.707SS**  trans-128.8129.2167.4-60.40000105.7
918N55.3Low58.5Low82 Ų82137.5 Ų137.544%0.43970%0.701SS.*  cis-155.74347-124.121.3000112.9S920 F921 R922N918-S920 VanDerWaalsContact C-N 3.28Å; N918-S920 PolarHBondContact O-N 2.76Å; N918-F921 HydrophobicContact CB-CB 4.1Å; N918-F921 HydrophobicContact CB-CD2 4.19Å; N918-F921 HydrophobicContact CB-CG 4.42Å; N918-F921 WeakPolarHBondContact ND2-CD2 3.16Å; N918-F921 VanDerWaalsContact ND2-CG 3.28Å; N918-F921 WeakPolarHBondContact ND2-CG 3.47Å; N918-F921 WeakPolarHBondContact O-CA 3.2Å; N918-F921 WeakPolarHBondContact O-CB 3.39Å; N918-F921 PolarHBondContact O-N 2.92Å; N918-F921 WeakPolarHBondContact OD1-CD2 3.22Å; N918-F921 VanDerWaalsContact OD1-CE2 3.3Å; N918-F921 WeakPolarHBondContact OD1-CE2 3.5Å; N918-R922 PolarHBondContact O-N 2.6Å; N918-R922 VanDerWaalsContact O-N 3.14Å
919E65.4Low59.2Low168 Ų168135.4 Ų135.479%0.78569%0.694SS**Hα-helixtrans-58.9-36.7-174.2-169.2154.6-132.500113.4F921 R922 A923E919-F921 PolarHBondContact O-N 3.17Å; E919-R922 PolarHBondContact O-N 2.88Å; E919-A923 WeakPolarHBondContact O-CB 3.45Å; E919-A923 PolarHBondContact O-N 2.9Å
920S72.4Confident59.5Low90 Ų90136.4 Ų136.463%0.62969%0.693SS**Hα-helixtrans-64.2-21.6171.758.80000114.5N918 A924N918-S920 VanDerWaalsContact C-N 3.28Å; N918-S920 PolarHBondContact O-N 2.76Å; S920-A924 WeakPolarHBondContact O-CB 3.44Å; S920-A924 PolarHBondContact O-N 3.49Å
921F65.3Low59.9Low117 Ų117134.5 Ų134.551%0.51369%0.691SS.*Hα-helixtrans-86.3-33.6174-74.3-106000111.7N918 E919 A924 I925N918-F921 HydrophobicContact CB-CB 4.1Å; N918-F921 HydrophobicContact CB-CD2 4.19Å; N918-F921 HydrophobicContact CB-CG 4.42Å; N918-F921 WeakPolarHBondContact ND2-CD2 3.16Å; N918-F921 VanDerWaalsContact ND2-CG 3.28Å; N918-F921 WeakPolarHBondContact ND2-CG 3.47Å; N918-F921 WeakPolarHBondContact O-CA 3.2Å; N918-F921 WeakPolarHBondContact O-CB 3.39Å; N918-F921 PolarHBondContact O-N 2.92Å; N918-F921 WeakPolarHBondContact OD1-CD2 3.22Å; N918-F921 VanDerWaalsContact OD1-CE2 3.3Å; N918-F921 WeakPolarHBondContact OD1-CE2 3.5Å; E919-F921 PolarHBondContact O-N 3.17Å; F921-A924 PolarHBondContact O-N 3.42Å; F921-A924 VanDerWaalsContact O-N 3.16Å; F921-I925 WeakPolarHBondContact O-CG1 3.32Å; F921-I925 PolarHBondContact O-N 2.59Å
922R74Confident60.4Low185 Ų185132.2 Ų132.270%0.69869%0.687SS**Hα-helixtrans-61.5-50.9170.2-56.9-167.278.2-1662.7109.7N918 E919 A924 I925 D926N918-R922 PolarHBondContact O-N 2.6Å; N918-R922 VanDerWaalsContact O-N 3.14Å; E919-R922 PolarHBondContact O-N 2.88Å; R922-A924 PolarHBondContact O-N 3.03Å; R922-I925 PolarHBondContact O-N 2.8Å; R922-D926 PolarHBondContact O-N 3.23Å
923A69.8Low59.6Low46 Ų46132 Ų13238%0.3869%0.685SS.*Hα-helixtrans-67.76.1173.400000115.6E919 K927E919-A923 WeakPolarHBondContact O-CB 3.45Å; E919-A923 PolarHBondContact O-N 2.9Å; A923-K927 WeakPolarHBondContact O-CD 3.25Å; A923-K927 VanDerWaalsContact O-CE 3.24Å; A923-K927 WeakPolarHBondContact O-CE 3.32Å; A923-K927 PolarHBondContact O-NZ 3.28Å
924A68.7Low59.6Low63 Ų63126.3 Ų126.352%0.52168%0.677SS.*Hα-helixtrans-112.3-24.5168.900000112.8S920 F921 R922S920-A924 WeakPolarHBondContact O-CB 3.44Å; S920-A924 PolarHBondContact O-N 3.49Å; F921-A924 PolarHBondContact O-N 3.42Å; F921-A924 VanDerWaalsContact O-N 3.16Å; R922-A924 PolarHBondContact O-N 3.03Å
925I69.9Low59.4Low107 Ų107128.7 Ų128.755%0.54968%0.676SS.*Hα-helixtrans-88.4-36.6177.5-67.9168.9000111.3F921 R922 K927 S928F921-I925 WeakPolarHBondContact O-CG1 3.32Å; F921-I925 PolarHBondContact O-N 2.59Å; R922-I925 PolarHBondContact O-N 2.8Å; I925-K927 PolarHBondContact O-N 3.41Å; I925-S928 PolarHBondContact O-N 3.46Å; I925-S928 PolarHBondContact O-OG 2.73Å; I925-S928 VanDerWaalsContact O-OG 3.06Å
926D68Low59.1Low101 Ų101124.1 Ų124.154%0.5467%0.671SS.*G310 helixtrans-62.3-28.1177.6-66.3-33.5000111.9R922 S928 Y929R922-D926 PolarHBondContact O-N 3.23Å; D926-S928 PolarHBondContact O-N 2.88Å; D926-S928 VanDerWaalsContact O-N 3.12Å; D926-Y929 PolarHBondContact O-N 2.88Å; D926-Y929 VanDerWaalsContact O-N 3.13Å
927K65.7Low59Low161 Ų161127.3 Ų127.370%0.767%0.67SS**G310 helixtrans-70.8-2.3-178.7-71.4178.4180143.10115.6A923 I925A923-K927 WeakPolarHBondContact O-CD 3.25Å; A923-K927 VanDerWaalsContact O-CE 3.24Å; A923-K927 WeakPolarHBondContact O-CE 3.32Å; A923-K927 PolarHBondContact O-NZ 3.28Å; I925-K927 PolarHBondContact O-N 3.41Å
928S62.7Low58.9Low92 Ų92129.3 Ų129.364%0.64367%0.673SS**G310 helixtrans-103.29.9171.360.30000113.7I925 D926I925-S928 PolarHBondContact O-N 3.46Å; I925-S928 PolarHBondContact O-OG 2.73Å; I925-S928 VanDerWaalsContact O-OG 3.06Å; D926-S928 PolarHBondContact O-N 2.88Å; D926-S928 VanDerWaalsContact O-N 3.12Å
929Y58.5Low58.6Low192 Ų192133.5 Ų133.575%0.75369%0.69SS**THydrogen-bonded Turntrans-113.1-16.2178.6-81.9-79.4000115.1D926 K931D926-Y929 PolarHBondContact O-N 2.88Å; D926-Y929 VanDerWaalsContact O-N 3.13Å; Y929-K931 PolarHBondContact O-N 3.4Å
930D57.7Low57.7Low144 Ų144128.9 Ų128.977%0.7769%0.688SS**  trans-72.7115.3167.8-79.6-39.9000110.6
931K57.8Low56.5Low193 Ų193131.4 Ų131.484%0.83969%0.691SS**  trans-82.2132.3163.5-75.9178.7173.7-179.90108.8Y929 M933Y929-K931 PolarHBondContact O-N 3.4Å; K931-M933 PolarHBondContact O-N 2.9Å; K931-M933 VanDerWaalsContact O-N 3.13Å
932P56.3Low55.4Low120 Ų120134 Ų13478%0.77971%0.705SS**  trans-68.7110.5167.228.8-31.8000109.1
933M39.7Very low54Low154 Ų154130.8 Ų130.876%0.75971%0.706SS**  trans-79.4119.8158.8176.7174.1171.700107.3K931 D935K931-M933 PolarHBondContact O-N 2.9Å; K931-M933 VanDerWaalsContact O-N 3.13Å; M933-D935 WeakPolarHBondContact CE-OD1 2.86Å; M933-D935 WeakPolarHBondContact CE-OD2 3.35Å
934V47.5Very low52.9Low128 Ų128136.1 Ų136.178%0.77673%0.727SS**  trans-142.4107.9167.9-172.70000106.3
935D45.2Very low51.7Low109 Ų109141.5 Ų141.558%0.58374%0.742SS**  trans-72.5146.6167.8-42-95.6000109.5M933M933-D935 WeakPolarHBondContact CE-OD1 2.86Å; M933-D935 WeakPolarHBondContact CE-OD2 3.35Å
936D44.8Very low50.6Low164 Ų164145.2 Ų145.288%0.87776%0.757SS**  trans-164.5146.4142.9-111.1-39.3000108.6
937D45Very low49.4Very low144 Ų144147.2 Ų147.277%0.7777%0.767SS**  trans-102.7143.8-155.2-76.1-53.9000115.9
938D47.9Very low48.4Very low156 Ų156146.1 Ų146.183%0.83477%0.774SS**  trans56.5168.8139.7-122.9-30.1000124.2
939E48.8Very low47.4Very low170 Ų170149.8 Ų149.879%0.79478%0.781SS**  trans65.1127.1170.7-56.6-153.5165.600120.1
940G46.9Very low46.7Very low71 Ų71149.1 Ų149.173%0.73279%0.785SS**  trans160.966.1170.300000117.6
941M46.2Very low45.9Very low143 Ų143147 Ų14770%0.70478%0.782SS**  trans-45.5159.716125.7-80.7-176.400114.2
942E41.7Very low45.1Very low171 Ų171142.8 Ų142.880%0.79978%0.776SS**  cis-170.3-175.5-11.457.5-153.1128.900109.6
943T45Very low44.6Very low117 Ų117148.6 Ų148.672%0.71878%0.783SS**  trans-40.1139.5178.450.70000118.1
944L46.4Very low44.9Very low159 Ų159146.8 Ų146.883%0.83279%0.785SS**  -149.9143122.9-152.892.3000111.7
945E43.5Very low44.7Very low176 Ų176144.1 Ų144.182%0.82278%0.784SS**  trans-111.3134.4169.8-59.4166.2-171.500108
946E46.8Very low44.5Very low185 Ų185148 Ų14886%0.86479%0.79SS**  trans-167.8156.7147.1-120-179.613700112.6
947D42.8Very low44.4Very low143 Ų143147.4 Ų147.477%0.76578%0.782SS**  trans-80.9152.5-178-61.3-78.3000113.6
948T45.3Very low43.9Very low137 Ų137146 Ų14684%0.8478%0.784SS**  -168.8115.4121.2120000114.6
949E41.6Very low43.7Very low169 Ų169145.9 Ų145.979%0.7979%0.788SS**  trans17.3157.1133.3-47.9-171.4-176.100123.9
950E44.7Very low43.2Very low178 Ų178142.6 Ų142.683%0.83278%0.784SS**  trans66.4113.2161-53.7-150.3104.200121.5
951S39.6Very low42.8Very low101 Ų101145.1 Ų145.171%0.70679%0.785SS**  160.9116.184.2-153.10000116.8
952S42.3Very low42.4Very low103 Ų103143.8 Ų143.872%0.7279%0.79SS**  trans47.8107.2132.8-53.50000124.1
953R44.7Very low42.4Very low243 Ų243140.4 Ų140.492%0.91779%0.785SS**  -179.6115.2125.4-97.3151.3175.8153.40.1109.1
954S46.1Very low42.1Very low115 Ų115141.2 Ų141.280%0.80479%0.785SS**  60.8123.859.6-166.60000112.9
955G42.7Very low41.5Very low73 Ų73142.2 Ų142.275%0.75379%0.785SS**  cis-180-168-0.200000109.6
956R43.1Very low41.5Very low191 Ų191138.4 Ų138.472%0.72178%0.776SS**  cis-156.61414.1-67.3178.664.1-167.1-5.6111.4
957E40.9Very low41Very low151 Ų151134 Ų13471%0.70677%0.766SS**  trans60.4143.5136.7-66.6148-123.500124.6
958S35.5Very low40.7Very low115 Ų115137.8 Ų137.880%0.80477%0.771SS**  trans-107.7160.6177.7-33.60000112.4
959V42.7Very low40.4Very low152 Ų152136 Ų13692%0.92176%0.764SS**  trans-146.5156.9156.7-81.70000111.5
960S38.7Very low40.4Very low101 Ų101135.2 Ų135.271%0.70676%0.764SS**  trans-129.9156.9-168.9-54.20000112.7
961T38.3Very low40Very low124 Ų124133 Ų13376%0.76175%0.754SS**  trans47.5140.8143.252.80000122.7
962S39.2Very low39.9Very low116 Ų116136.8 Ų136.881%0.81175%0.753SS**  trans66.1169.2150.469.60000118.1
963S39.9Very low39.7Very low99 Ų99138.7 Ų138.769%0.69275%0.75SS**  -153.8162.9-54.2-141.30000108.3
964D39.4Very low39.4Very low134 Ų134134.6 Ų134.672%0.71774%0.743SS**  trans22.1118.7158.4-54.9-71.7000122.1
965Q33.7Very low38.8Very low180 Ų180136.7 Ų136.784%0.84175%0.746SS**  39.2166.3118.5-70.1-124.2-20.600122.5
966P43.1Very low38.5Very low97 Ų97136.8 Ų136.863%0.6375%0.747SS**  cis-131.8179.4-16.929-8.3000114.4
967S36.2Very low38.2Very low92 Ų92134.8 Ų134.864%0.64375%0.75SS**  146.5137.4120.6-63.20000114.6
968Y38.1Very low38.4Very low223 Ų223133.1 Ų133.188%0.87575%0.752SS**  trans46.6138.4163.586.3-87.1000119.3
969S37.7Very low38.6Very low99 Ų99134.1 Ų134.169%0.69274%0.744SS**  cis-159.9-171.4-11.753.70000106.6
970L42.1Very low38.5Very low152 Ų152134.4 Ų134.480%0.79673%0.733SS**  cis-154.5-178.610.4-168.752.5000109.5
971E36.2Very low38.6Very low133 Ų133140.4 Ų140.462%0.62174%0.74SS**  trans-78174.7171.7-48.1176.473.300112
972R37.9Very low38.7Very low180 Ų180140 Ų14068%0.67973%0.733SS**  cis-164.8152.120.4-159.3166.7-108.7-146.73.8113.7
973Q37.2Very low38.9Very low143 Ų143141.5 Ų141.567%0.66873%0.725SS**  trans21.1133.1155.1-61.7169.3-76.900122.1
974M39.7Very low39Very low156 Ų156142.3 Ų142.377%0.76873%0.726SS**  165.815994.7-16557.694.800112.6
975N33Very low39.1Very low159 Ų159141.6 Ų141.685%0.8572%0.719SS**  trans-64.1149-179-59-30.7000115
976G35.4Very low39.5Very low75 Ų75142.2 Ų142.277%0.77371%0.713SS**  trans178122.3164.400000114.5
977D37.5Very low39.4Very low150 Ų150145.7 Ų145.780%0.80272%0.719SS**  trans-83.6145.6174176.434000111.6
978P45.8Very low39.8Very low115 Ų115148.3 Ų148.375%0.74772%0.718SS**  trans-137.1132.7149.435.6-20.9000115.9
979E39.9Very low40Very low136 Ų136143 Ų14364%0.63671%0.705SS**  trans-68.1154.3169.8-74.7-156128.400115.5
980K39.8Very low40.3Very low158 Ų158147 Ų14769%0.68771%0.71SS**  trans42.2120.5140.4-60.8164.5-170.51500119.5
981R40.2Very low40.2Very low228 Ų228144.4 Ų144.486%0.8671%0.711SS**  -173.1134.1104.7-103.6167.5176.7147.32.9112.1
982D41.7Very low40.5Very low114 Ų114141.8 Ų141.861%0.6172%0.719SS**  57.4137.4104.1-80.1-35.7000114.7
983K41.7Very low40.7Very low148 Ų148141.6 Ų141.664%0.64372%0.724SS**  cis-169.2158.717.5-129.6168.3-169.670.50112.9
984T43.5Very low41Very low116 Ų116140.4 Ų140.471%0.71272%0.722SS**  trans59.1166.7152.745.40000119.3
985E41.7Very low41.1Very low120 Ų120142.1 Ų142.156%0.56173%0.725SS**  cis-166.3172.3-45.7-115.3-166.297.800105.1
986R41.1Very low41.5Very low193 Ų193142.5 Ų142.573%0.72872%0.719SS**  cis-128-173.916.6-109.6104.1-148.6-166.113109.1
987K41.9Very low41.8Very low170 Ų170148.4 Ų148.474%0.73972%0.723SS**  cis66.4139.742.8-109.8176.4-176.51670112.4
988K43.1Very low42Very low146 Ų146146.5 Ų146.564%0.63571%0.713SS**  cis-168.217513.6-162.9175161.8-770109.8
989D43.9Very low41.9Very low113 Ų113151 Ų15160%0.60472%0.715SS**  trans72.9152.3153.4-72.6-36.5000119.2
990K43.1Very low42Very low181 Ų181150.9 Ų150.979%0.78771%0.714SS**  cis-170.4130.1-16.7172.3172.8178.3-175.30114.1
991A39.2Very low42.2Very low98 Ų98152 Ų15281%0.8172%0.719SS**  trans11.8140.3153.600000123.5
992G44.1Very low42.6Very low78 Ų78150 Ų15080%0.80472%0.72SS**  trans-175.8146.1157.700000114.1
993K42.2Very low42.7Very low177 Ų177153.8 Ų153.877%0.7773%0.731SS**  -168.7124.6-84.7173.7176.2176.6177.10112.2
994D43.3Very low43Very low118 Ų118154.2 Ų154.263%0.63174%0.74SS**  trans64.1152.4155-63.2-12.7000123.7
995K40.7Very low43.1Very low191 Ų191157.3 Ų157.383%0.8374%0.744SS**  trans82.1129.7157.1-70.3151.3-176.6179.70118.5
996K41.4Very low43.3Very low168 Ų168159.8 Ų159.873%0.7376%0.76SS**  cis102.5109.916.9-175.1-179.5171.5171.10115.7D998K996-D998 WeakPolarHBondContact CE-OD2 3.4Å; K996-D998 IonicContact NZ-OD2 3.7Å
997K42.3Very low43.3Very low199 Ų199160.4 Ų160.487%0.86577%0.768SS**  trans-164.1131.1139.3-97.7175.9177.1179.70105.7
998D41.5Very low43.3Very low109 Ų109156.8 Ų156.858%0.58377%0.77SS**  cis83.4134.739.9-71.4-46.1000115.5K996K996-D998 WeakPolarHBondContact CE-OD2 3.4Å; K996-D998 IonicContact NZ-OD2 3.7Å
999R43.7Very low43.3Very low210 Ų210159.7 Ų159.779%0.79278%0.782SS**  trans81.4147.1168.8-51-17789.4158.82.6116.2
1000E42.9Very low43.1Very low133 Ų133164.7 Ų164.762%0.62180%0.799SS**  cis-143.8-170.7-5.1-150120.6-146.400113.3
1001K43.7Very low43.1Very low181 Ų181159.6 Ų159.679%0.78780%0.798SS**  trans-111.2145.2-166-48143.4179.5161.70112.3
1002E47.6Very low43.2Very low186 Ų186163 Ų16387%0.86980%0.799SS**  trans-157.6127.3136.3-110.6166.6165.800107.1
1003K44Very low43.2Very low194 Ų194165.8 Ų165.884%0.84380%0.795SS**  59.3107.654.1-82.4-170.6175.6-179.40114.1
1004D49.2Very low43.2Very low157 Ų157166.8 Ų166.884%0.8480%0.799SS**  -146172.5111.9-149.9-6.4000112
1005K44.3Very low43.1Very low182 Ų182164.9 Ų164.979%0.79181%0.808SS**  trans-134.5150.7176-63175.5177.21780109.2
1006L47.1Very low43.1Very low171 Ų171164.7 Ų164.790%0.89582%0.815SS**  trans-160.2156.1142.1-110.7156.9000112.9
1007K39.9Very low43.1Very low206 Ų206159.9 Ų159.990%0.89681%0.813SS**  trans-133.7117.8176.5-70.5-176177.7-175.80110
1008A42.2Very low43.2Very low95 Ų95158.1 Ų158.179%0.78581%0.813SS**  trans-164.6133.6153.700000107.8
1009K42.9Very low43.3Very low206 Ų206159 Ų15990%0.89682%0.815SS**  70.2108.556.4-91.6-169.4174179.60115.5
1010K40.9Very low43.4Very low218 Ų218156 Ų15695%0.94881%0.808SS**  trans79116.9141.1-164.8-177.7-179.1-174.70118.4
1011G42.2Very low43.6Very low75 Ų75157.5 Ų157.577%0.77381%0.808SS**  trans141.4145.216900000111.3
1012M42.2Very low43.5Very low170 Ų170157.9 Ų157.984%0.83781%0.81SS**  cis158.5106.2-31.4172.575.4101.300106.1
1013L44.2Very low43.5Very low136 Ų136152.6 Ų152.671%0.71281%0.805SS**  trans53.9142.2163.2-9773.9000122.3
1014K42.3Very low43.5Very low198 Ų198152 Ų15286%0.86180%0.803SS**  trans58.5136.9146.7-73-178.6173.3-178.50120.2
1015G39.7Very low43.4Very low78 Ų78153.4 Ų153.480%0.80480%0.804SS**  trans158.8103.2145.200000115.7
1016L41.4Very low43.2Very low187 Ų187154.4 Ų154.498%0.97980%0.802SS**  trans-54.2157.9159.5-71.7145.3000112.1
1017G41.5Very low43.3Very low67 Ų67154.2 Ų154.269%0.69179%0.794SS**  trans139.268.6138.800000120.3
1018D43.3Very low43.6Very low162 Ų162149.8 Ų149.887%0.86678%0.78SS**  64.5-178126.5-139.2-26.6000120.5
1019M45.1Very low43.5Very low128 Ų128156.5 Ų156.563%0.63180%0.803SS**  trans87.4123.7162-58-161.1-60.800121.2
1020F45.8Very low43.5Very low147 Ų147154.1 Ų154.165%0.64580%0.799SS**  trans83144146.8-58.7-33.1000119
1021R47.4Very low43.7Very low163 Ų163150.7 Ų150.762%0.61579%0.791SS**  cis-162.1149.43.2-123.3160.6-141.8-131.82.8114.2
1022F40.9Very low43.8Very low190 Ų190154.9 Ų154.983%0.83379%0.792SS**  trans64.3156.8160.4-55.8-51.7000118
1023G47.7Very low43.9Very low74 Ų74154 Ų15476%0.76379%0.789SS**  cis-136.5-172.75.500000114.8
1024K43.9Very low43.8Very low183 Ų183155.1 Ų155.180%0.79679%0.794SS**  trans-116.4152.8179.8-70178.2175.2176.30111
1025H47.1Very low43.9Very low186 Ų186152.3 Ų152.386%0.86179%0.79SS**  -139.1-178.7124.9-140.5-105.5000111.9
1026R39.5Very low44.2Very low202 Ų202157.6 Ų157.676%0.76279%0.789SS**  trans-139.2149.8-177.3-69.1168160.2163.9-13.1109.5
1027K48.7Very low44.5Very low167 Ų167155.3 Ų155.373%0.72677%0.774SS**  -171.8164.5111.9-107-175.1147.4-72.80112
1028D46.4Very low44.7Very low113 Ų113162.7 Ų162.760%0.60478%0.781SS**  trans19.1142.2153.6-32.8-26.8000119.9
1029D40.8Very low44.8Very low237 Ų237162.7 Ų162.7100%1.26777%0.773SS**  cis-117.403.6-89-49.9000112.9

Retrieved 1,029 of 1,029 residues in 721.1 ms (Link to these results)

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