MOL_ID: 1; MOLECULE: 2E8 (IGG1=KAPPA=) ANTIBODY; CHAIN: L, H, M, P; FRAGMENT: FAB FRAGMENT MOL_ID: 1; ORGANISM_SCIENTIFIC: MUS MUSCULUS; ORGANISM_COMMON: MOUSE; STRAIN: BALB/C; CELL_LINE: 2E8 HYBRIDOMA; ORGAN: SPLEEN; CELL: LYMPHOCYTE-PLASMA CELL IMMUNOGLOBULIN X-RAY DIFFRACTION B.RUPP,S.TRAKHANOV S.TRAKHANOV,S.PARKIN,R.RAFFAI,R.MILNE, Y.M.NEWHOUSE,K.H.WEISGRABER,B.RUPP CRYSTAL STRUCTURE OF A MONOCLONAL 2E8 FAB ANTIBODY FRAGMENT SPECIFIC TO THE LOW DENSITY LIPOPROTEIN RECEPTOR BINDING REGION OF APOLIPOPROTEIN E TO BE PUBLISHED 0353 RESOLUTION. 1.90 ANGSTROMS. REFINEMENT. PROGRAM : X-PLOR 3.851 AUTHORS : BRUNGER DATA USED IN REFINEMENT. RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90 RESOLUTION RANGE LOW (ANGSTROMS) : 20.00 DATA CUTOFF (SIGMA(F)) : 0.0 DATA CUTOFF HIGH (ABS(F)) : 10000000.00 DATA CUTOFF LOW (ABS(F)) : 0.001000 COMPLETENESS (WORKING+TEST) (%) : 84.4 NUMBER OF REFLECTIONS : 58785 FIT TO DATA USED IN REFINEMENT. CROSS-VALIDATION METHOD : A POSTERIORI FREE R VALUE TEST SET SELECTION : RANDOM R VALUE (WORKING SET) : 0.221 FREE R VALUE : 0.271 FREE R VALUE TEST SET SIZE (%) : 1.9 FREE R VALUE TEST SET COUNT : 1143 ESTIMATED ERROR OF FREE R VALUE : 0.008 FIT IN THE HIGHEST RESOLUTION BIN. TOTAL NUMBER OF BINS USED : 6 BIN RESOLUTION RANGE HIGH (A) : 1.90 BIN RESOLUTION RANGE LOW (A) : 2.02 BIN COMPLETENESS (WORKING+TEST) (%) : 76.8 REFLECTIONS IN BIN (WORKING SET) : 8652 BIN R VALUE (WORKING SET) : 0.309 BIN FREE R VALUE : 0.361 BIN FREE R VALUE TEST SET SIZE (%) : 2.1 BIN FREE R VALUE TEST SET COUNT : 187 ESTIMATED ERROR OF BIN FREE R VALUE : 0.026 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. PROTEIN ATOMS : 6662 NUCLEIC ACID ATOMS : 0 HETEROGEN ATOMS : 0 SOLVENT ATOMS : 767 B VALUES. FROM WILSON PLOT (A**2) : 11.5 MEAN B VALUE (OVERALL, A**2) : 16.9 OVERALL ANISOTROPIC B VALUE. B11 (A**2) : NULL B22 (A**2) : NULL B33 (A**2) : NULL B12 (A**2) : NULL B13 (A**2) : NULL B23 (A**2) : NULL ESTIMATED COORDINATE ERROR. ESD FROM LUZZATI PLOT (A) : 0.24 ESD FROM SIGMAA (A) : 0.28 LOW RESOLUTION CUTOFF (A) : 6.00 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. ESD FROM C-V LUZZATI PLOT (A) : 0.29 ESD FROM C-V SIGMAA (A) : 0.33 RMS DEVIATIONS FROM IDEAL VALUES. BOND LENGTHS (A) : 0.011 BOND ANGLES (DEGREES) : 1.6 DIHEDRAL ANGLES (DEGREES) : 28.4 IMPROPER ANGLES (DEGREES) : 1.55 ISOTROPIC THERMAL MODEL : RESTRAINED ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA MAIN-CHAIN BOND (A**2) : 2.21 ; 1.50 MAIN-CHAIN ANGLE (A**2) : 3.11 ; 2.00 SIDE-CHAIN BOND (A**2) : 3.51 ; 2.00 SIDE-CHAIN ANGLE (A**2) : 4.84 ; 2.50 NCS MODEL : NONE NCS RESTRAINTS. RMS SIGMA/WEIGHT GROUP 1 POSITIONAL (A) : NULL ; NULL GROUP 1 B-FACTOR (A**2) : NULL ; NULL PARAMETER FILE 1 : PARHCSDX.PRO PARAMETER FILE 2 : PARAM11.WAT TOPOLOGY FILE 1 : TOPHCSDX.PRO TOPOLOGY FILE 2 : NULL OTHER REFINEMENT REMARKS: BULK SOLVENT MODEL USED 12E8 COMPLIES WITH FORMAT V. 2.2, 16-DEC-1996 THE CONNECTING LOOP BETWEEN BETA STRANDS B AND C IN THE CH1 DOMAIN IS POORLY DEFINED IN THE STRUCTURE. ATTEMPTS TO IMPROVE THE LOOP H123-H133 USING VARIOUS NCS AVERAGING SCHEMES AS WELL AS AUTOMATED REBUILDING AND REFINEMENT WITH ARP DID NOT IMPROVE THIS REGION. HOWEVER, USING ARP THE TRACING OF CH BETA STRANDS B-E WAS CONFIRMED INDEPENDENT OF ANY STARTING MODEL. SUPPLEMENTAL INFORMATION PERTAINING TO THIS ENTRY CAN BE FOUND AT WEB SITE: HTTP://WWW-STRUCTURE.LLNL.GOV/FAB/FAB.HTM AMINO ACIDS ARE NUMBERED ACCORDING TO THE KABAT NUMBERING SYSTEM FOR ANTIBODIES. EXPERIMENTAL DETAILS EXPERIMENT TYPE : X-RAY DIFFRACTION DATE OF DATA COLLECTION : MAY-1996 TEMPERATURE (KELVIN) : 125 PH : 5.6 NUMBER OF CRYSTALS USED : 2 SYNCHROTRON (Y/N) : N RADIATION SOURCE : NULL BEAMLINE : NULL X-RAY GENERATOR MODEL : RIGAKU RU200 MONOCHROMATIC OR LAUE (M/L) : M WAVELENGTH OR RANGE (A) : 1.5418 MONOCHROMATOR : GRAPHITE OPTICS : COLLIMATOR DETECTOR TYPE : MULTIWIRE DETECTOR MANUFACTURER : ADSC INTENSITY-INTEGRATION SOFTWARE : UCSD DATA PROCESSING SOFTWARE DATA SCALING SOFTWARE : UCSD DATA PROCESSING SOFTWARE NUMBER OF UNIQUE REFLECTIONS : 63078 RESOLUTION RANGE HIGH (A) : 1.85 RESOLUTION RANGE LOW (A) : INFINITY REJECTION CRITERIA (SIGMA(I)) : 0. OVERALL. COMPLETENESS FOR RANGE (%) : 84. DATA REDUNDANCY : 3.8 R MERGE (I) : 0.085 R SYM (I) : 0.071 <I/SIGMA(I)> FOR THE DATA SET : 6. IN THE HIGHEST RESOLUTION SHELL. HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.85 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.0 COMPLETENESS FOR SHELL (%) : 82. DATA REDUNDANCY IN SHELL : 2.1 R MERGE FOR SHELL (I) : 0.39 R SYM FOR SHELL (I) : 0.27 <I/SIGMA(I)> FOR SHELL : 1.6 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT SOFTWARE USED: X-PLOR STARTING MODEL: PDB ENTRIES 6FAB AND 1FLR REMARK: NULL CRYSTAL SOLVENT CONTENT, VS (%): 48. MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.37 CRYSTALLIZATION CONDITIONS: 23% PEG 4000 (W/V), 0.10 M SODIUM CITRATE, AND 0.2 M AMMONIUM ACETATE (PH 5.6). CRYSTALS (0.2 X 0.2 X 0.5 MM) WERE OBTAINED IN 4-6 WEEKS. CRYSTALLOGRAPHIC SYMMETRY SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 SYMOP SYMMETRY NNNMMM OPERATOR 1555 X,Y,Z 2555 -X,Y+1/2,-Z WHERE NNN -> OPERATOR NUMBER MMM -> TRANSLATION VECTOR CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY RELATED MOLECULES. SMTRY1 1 1.000000 0.000000 0.000000 0.00000 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 SMTRY2 2 0.000000 1.000000 0.000000 32.78474 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK: NULL NON-CRYSTALLOGRAPHIC SYMMETRY THE TRANSFORMATIONS PRESENTED ON THE MTRIX RECORDS BELOW DESCRIBE NON-CRYSTALLOGRAPHIC RELATIONSHIPS AMONG ATOMS IN THIS ENTRY. APPLYING THE APPROPRIATE MTRIX TRANSFORMATION TO THE RESIDUES LISTED FIRST WILL YIELD APPROXIMATE COORDINATES FOR THE RESIDUES LISTED SECOND. CHAIN IDENTIFIERS GIVEN AS "?" REFER TO CHAINS FOR WHICH ATOMS ARE NOT FOUND IN THIS ENTRY. APPLIED TO TRANSFORMED TO TRANSFORM CHAIN RESIDUES CHAIN RESIDUES RMSD SSS M 1 M 1 .. 105 L 1 .. 105 0.260 M 2 M 111 .. 211 L 111 .. 211 0.337 M 3 P 2 .. 112 H 2 .. 112 0.447 M 4 P 117 .. 212 H 117 .. 212 0.879 WHERE SSS -> COLUMNS 8-10 OF MTRIX RECORDS REMARK: INDIVIDUAL BETA STRANDS ONLY HAVE BEEN USED FOR NCS(1) (NO TURNS) 1 - 14, 17 - 26, 32 - 39, 42 - 50, 61 - 67, 69 - 77, 83 - 91, 96 - 105 INDIVIDUAL BETA STRANDS ONLY HAVE BEEN USED FOR NCS(2) (NO TURNS) 111 - 120, 129 - 140, 143 - 150, 158 - 166, 172 - 182, 190 - 198, 204 - 211 INDIVIDUAL BETA STRANDS ONLY HAVE BEEN USED FOR NCS(3) (NO TURNS) 2 - 14, 16 - 25, 36 - 40, 44 - 52A, 55 - 60, 66 - 72, 76 - 82B, 87 - 94, 100C - 112 INDIVIDUAL BETA STRANDS ONLY HAVE BEEN USED FOR NCS(4) (NO TURNS) 117 - 125, 136 - 144, 149 - 154, 163 - 171, 174 - 183, 191 - 201, 204 - 212 SEQUENCE REFERENCE: SEQUENCE PUBLISHED (BUT NOT DEPOSITED) IN: RAFFAI R, MAURICE R, WEISGRABER K, INNERARITY T, WANG X, MACKENZIE R, HIRAMA T, WATSON D, RASSART E, MILNE R. MOLECULAR CHARACTERIZATION OF TWO MONOCLONAL ANTIBODIES SPECIFIC FOR THE LDL RECEPTOR-BINDING SITE OF HUMAN APOLIPOPROTEIN E. J.LIPID RES 36:1905-1918, 1995. 12E8 L 1 214 PDB 12E8 12E8 1 214 12E8 H 1 214 PDB 12E8 12E8 1 214 12E8 M 1 214 PDB 12E8 12E8 1 214 12E8 P 1 214 PDB 12E8 12E8 1 214 DIVMTQSQKFMSTSVGDRVSITCKASQNVGTAVAWYQQKPGQSPKLMIYSASNRYTGVPDRFTGSGSGTDFTLTISNMQSEDLADYFCQQYSSYPLTFGAGTKLELKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSATDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC ASP ILE VAL MET THR GLN SER GLN LYS PHE MET SER THR SER VAL GLY ASP ARG VAL SER ILE THR CYS LYS ALA SER GLN ASN VAL GLY THR ALA VAL ALA TRP TYR GLN GLN LYS PRO GLY GLN SER PRO LYS LEU MET ILE TYR SER ALA SER ASN ARG TYR THR GLY VAL PRO ASP ARG PHE THR GLY SER GLY SER GLY THR ASP PHE THR LEU THR ILE SER ASN MET GLN SER GLU ASP LEU ALA ASP TYR PHE CYS GLN GLN TYR SER SER TYR PRO LEU THR PHE GLY ALA GLY THR LYS LEU GLU LEU LYS ARG ALA ASP ALA ALA PRO THR VAL SER ILE PHE PRO PRO SER SER GLU GLN LEU THR SER GLY GLY ALA SER VAL VAL CYS PHE LEU ASN ASN PHE TYR PRO LYS ASP ILE ASN VAL LYS TRP LYS ILE ASP GLY SER GLU ARG GLN ASN GLY VAL LEU ASN SER ALA THR ASP GLN ASP SER LYS ASP SER THR TYR SER MET SER SER THR LEU THR LEU THR LYS ASP GLU TYR GLU ARG HIS ASN SER TYR THR CYS GLU ALA THR HIS LYS THR SER THR SER PRO ILE VAL LYS SER PHE ASN ARG ASN GLU CYS Aspartic Acid D ASP 137.710715382464 None 115.02695 C4H5NO3 3 3.5 Isoleucine I ILE -85.3046796557004 126.420921127517 None 113.08407 C6H11NO -1.8 -4.5 Valine V VAL -90.6624787686427 126.720870142168 None 99.06842 C5H9NO -1.5 -4.2 Methionine M MET -106.581004659924 110.5656271601 None 131.04049 C5H9NOS -1.3 -1.9 Threonine T THR -101.952190213697 122.124140932656 None 101.04768 C4H7NO2 -0.4 0.7 Glutamine Q GLN -113.122378954214 95.4196612168559 None 128.05858 C5H8N2O2 0.2 3.5 Serine S SER -58.5623609214838 -27.6818711546228 3h 87.03203 C3H5NO2 0.3 0.8 Glutamine Q GLN -99.5118077792047 111.304618958137 None 128.05858 C5H8N2O2 0.2 3.5 Lysine K LYS -74.3004363704239 -36.1709062160168 bI 128.09497 C6H12N2O 3 3.9 Phenylalanine F PHE -136.240927603459 151.460462592917 None 147.06842 C9H9NO -2.5 -2.8 Methionine M MET -146.488887925397 124.866551816905 None 131.04049 C5H9NOS -1.3 -1.9 Serine S SER -85.6442866150458 136.973275123539 None 87.03203 C3H5NO2 0.3 0.8 Threonine T THR -141.40663626702 172.870656356237 None 101.04768 C4H7NO2 -0.4 0.7 Serine S SER -136.175042506392 147.072046352103 None 87.03203 C3H5NO2 0.3 0.8 Valine V VAL -55.6835648743294 129.170719874797 bII 99.06842 C5H9NO -1.5 -4.2 Glycine G GLY 104.850484530959 -19.0527839124064 None 57.02147 C2H3NO 0.0 0.4 Aspartic Acid D ASP -74.3468240681519 156.288891733234 None 115.02695 C4H5NO3 3 3.5 Arginine R ARG -99.4733386666297 124.765588555908 None 156.10112 C6H12N4O 3 4.5 Valine V VAL -124.010580569576 138.894651870326 None 99.06842 C5H9NO -1.5 -4.2 Serine S SER -124.754505974224 136.949373607091 None 87.03203 C3H5NO2 0.3 0.8 Isoleucine I ILE -122.648731216082 128.427182408714 None 113.08407 C6H11NO -1.8 -4.5 Threonine T THR -98.9469706558203 154.486024575894 None 101.04768 C4H7NO2 -0.4 0.7 Cysteine C CYS -149.712198336564 127.736829577099 None 103.00919 C3H5NOS -1 -2.5 Lysine K LYS -118.05197398344 134.18375843546 None 128.09497 C6H12N2O 3 3.9 alanine A ALA -99.1272074537273 146.168629603668 None 71.03712 C3H5NO -0.5 -1.8 Serine S SER -80.5058345132384 -10.62759053941 None 87.03203 C3H5NO2 0.3 0.8 Glutamine Q GLN -139.418056788996 161.888986191417 None 128.05858 C5H8N2O2 0.2 3.5 Asparagine N ASN -67.3275017681465 114.660869397885 bII 114.04293 C4H6N2O2 0.2 3.5 Valine V VAL -109.666273470215 8.75184441474143 None 99.06842 C5H9NO -1.5 -4.2 Glycine G GLY 66.36942362544 -127.381585050266 None 57.02147 C2H3NO 0.0 0.4 Threonine T THR -116.398445889205 16.5215647328042 None 101.04768 C4H7NO2 -0.4 0.7 alanine A ALA -78.1047374239644 63.8724208499071 None 71.03712 C3H5NO -0.5 -1.8 Valine V VAL -135.493622289865 145.535108178438 None 99.06842 C5H9NO -1.5 -4.2 alanine A ALA -130.511265037551 154.677954538128 None 71.03712 C3H5NO -0.5 -1.8 Tryptophan W TRP -120.891033687003 137.946171630855 None 186.07932 C11H10N2O -3.4 0.9 Tyrosine Y TYR -122.765883284688 148.41530278282 None 163.06333 C9H9NO2 -2.3 1.3 Glutamine Q GLN -111.698955001218 135.928235238075 None 128.05858 C5H8N2O2 0.2 3.5 Glutamine Q GLN -139.591699127189 136.237087969709 None 128.05858 C5H8N2O2 0.2 3.5 Lysine K LYS -115.684000646194 158.083969846539 None 128.09497 C6H12N2O 3 3.9 Proline P PRO -55.1093634039637 126.903237897792 bII 97.05277 C5H7NO 0.0 1.6 Glycine G GLY 65.6935721827264 12.3372687892954 lf 57.02147 C2H3NO 0.0 0.4 Glutamine Q GLN -117.074425773855 161.5367435561 None 128.05858 C5H8N2O2 0.2 3.5 Serine S SER -63.8391802331188 136.781351432772 bII 87.03203 C3H5NO2 0.3 0.8 Proline P PRO -55.67746656966 160.163272392538 None 97.05277 C5H7NO 0.0 1.6 Lysine K LYS -137.133733549166 138.966264280742 None 128.09497 C6H12N2O 3 3.9 Leucine L LEU -72.9057942242605 124.621864131361 bII 113.08407 C6H11NO -1.8 -3.8 Methionine M MET -110.821158524623 -50.4584291437064 None 131.04049 C5H9NOS -1.3 -1.9 Isoleucine I ILE -130.7875875629 146.573825117629 None 113.08407 C6H11NO -1.8 -4.5 Tyrosine Y TYR -142.57060742939 161.511361370106 None 163.06333 C9H9NO2 -2.3 1.3 Serine S SER 56.5942146745425 35.4775384686373 lf 87.03203 C3H5NO2 0.3 0.8 alanine A ALA 63.9578952294519 -31.7838906046351 None 71.03712 C3H5NO -0.5 -1.8 Serine S SER -137.207211492732 4.06214603640166 None 87.03203 C3H5NO2 0.3 0.8 Asparagine N ASN -97.0665473023463 133.720732657932 None 114.04293 C4H6N2O2 0.2 3.5 Arginine R ARG -82.4077176109548 131.406774363143 None 156.10112 C6H12N4O 3 4.5 Tyrosine Y TYR -72.9916797355312 153.818667219938 None 163.06333 C9H9NO2 -2.3 1.3 Threonine T THR -49.0429976753694 136.882687213033 bII 101.04768 C4H7NO2 -0.4 0.7 Glycine G GLY 79.1544916854122 -16.9233491967059 bII 57.02147 C2H3NO 0.0 0.4 Valine V VAL -75.8372521309128 140.240576709992 None 99.06842 C5H9NO -1.5 -4.2 Proline P PRO -63.6678504716903 155.06110880221 None 97.05277 C5H7NO 0.0 1.6 Aspartic Acid D ASP -67.3968119069002 -6.47574076026215 None 115.02695 C4H5NO3 3 3.5 Arginine R ARG -78.7393256530922 -8.45235610291649 None 156.10112 C6H12N4O 3 4.5 Phenylalanine F PHE -97.1166144567303 130.255910073775 None 147.06842 C9H9NO -2.5 -2.8 Threonine T THR -141.092307599326 164.983613408921 None 101.04768 C4H7NO2 -0.4 0.7 Glycine G GLY -143.383381069222 157.634836276605 None 57.02147 C2H3NO 0.0 0.4 Serine S SER -153.727264869391 173.138852108001 None 87.03203 C3H5NO2 0.3 0.8 Glycine G GLY 113.589992750177 173.018536645597 None 57.02147 C2H3NO 0.0 0.4 Serine S SER -176.672535818636 166.29937686988 None 87.03203 C3H5NO2 0.3 0.8 Glycine G GLY 74.0241113936967 -96.3410709135214 None 57.02147 C2H3NO 0.0 0.4 Threonine T THR -129.227647595312 -11.3117031012031 None 101.04768 C4H7NO2 -0.4 0.7 Aspartic Acid D ASP -116.400615171802 122.424199985372 None 115.02695 C4H5NO3 3 3.5 Phenylalanine F PHE -129.67783159208 152.916132275301 None 147.06842 C9H9NO -2.5 -2.8 Threonine T THR -144.096929330741 132.254106898353 None 101.04768 C4H7NO2 -0.4 0.7 Leucine L LEU -102.83669607331 128.15057131424 None 113.08407 C6H11NO -1.8 -3.8 Threonine T THR -120.26685782343 130.738623242574 None 101.04768 C4H7NO2 -0.4 0.7 Isoleucine I ILE -111.505225523149 117.963326363101 None 113.08407 C6H11NO -1.8 -4.5 Serine S SER -93.4728652581663 142.571223239582 None 87.03203 C3H5NO2 0.3 0.8 Asparagine N ASN 48.914280927234 61.8272654552051 lf 114.04293 C4H6N2O2 0.2 3.5 Methionine M MET -52.4575569849444 141.464720149304 None 131.04049 C5H9NOS -1.3 -1.9 Glutamine Q GLN -116.200798017943 162.913390155383 None 128.05858 C5H8N2O2 0.2 3.5 Serine S SER -54.4415582543237 -40.5783932091395 bI 87.03203 C3H5NO2 0.3 0.8 Glutamic Acid E GLU -64.0041842432398 -17.5005956213896 bI 129.0426 C5H7NO3 3 3.5 Aspartic Acid D ASP -75.8344802056114 -7.59351612381216 None 115.02695 C4H5NO3 3 3.5 Leucine L LEU -72.2377710114269 112.050749195471 bII 113.08407 C6H11NO -1.8 -3.8 alanine A ALA -174.964659550326 -178.548753775993 None 71.03712 C3H5NO -0.5 -1.8 Aspartic Acid D ASP -91.8868047977371 144.700902453333 None 115.02695 C4H5NO3 3 3.5 Tyrosine Y TYR -128.568229908425 140.312391333681 None 163.06333 C9H9NO2 -2.3 1.3 Phenylalanine F PHE -145.662526682653 142.447313463904 None 147.06842 C9H9NO -2.5 -2.8 Cysteine C CYS -92.745238039786 166.368300237398 None 103.00919 C3H5NOS -1 -2.5 Glutamine Q GLN -153.635330633493 140.162923884159 None 128.05858 C5H8N2O2 0.2 3.5 Glutamine Q GLN -104.93912682525 147.574236497273 None 128.05858 C5H8N2O2 0.2 3.5 Tyrosine Y TYR -134.052675183504 32.6727814025059 None 163.06333 C9H9NO2 -2.3 1.3 Serine S SER -68.4076495672047 -41.8221574264246 bI 87.03203 C3H5NO2 0.3 0.8 Serine S SER -163.699446135356 170.880047306506 None 87.03203 C3H5NO2 0.3 0.8 Tyrosine Y TYR -87.5685938158713 153.31649660907 None 163.06333 C9H9NO2 -2.3 1.3 Proline P PRO -75.9304291282655 148.112827672041 None 97.05277 C5H7NO 0.0 1.6 Leucine L LEU -63.0782826252837 139.364420170743 bII 113.08407 C6H11NO -1.8 -3.8 Threonine T THR -134.22669184082 154.021257260661 None 101.04768 C4H7NO2 -0.4 0.7 Phenylalanine F PHE -122.012557570099 155.806016281454 None 147.06842 C9H9NO -2.5 -2.8 Glycine G GLY -77.1640794936161 165.440385191774 None 57.02147 C2H3NO 0.0 0.4 alanine A ALA -81.1944489541609 -1.35465605635 None 71.03712 C3H5NO -0.5 -1.8 Glycine G GLY 92.512865748582 150.502193395437 None 57.02147 C2H3NO 0.0 0.4 Threonine T THR -130.744151697684 125.747166479139 None 101.04768 C4H7NO2 -0.4 0.7 Lysine K LYS -101.411681961132 124.273227390074 None 128.09497 C6H12N2O 3 3.9 Leucine L LEU -84.7317752220745 123.285235409314 None 113.08407 C6H11NO -1.8 -3.8 Glutamic Acid E GLU -120.581623064714 165.737695956624 None 129.0426 C5H7NO3 3 3.5 Leucine L LEU -92.5824674797271 140.041196416086 None 113.08407 C6H11NO -1.8 -3.8 Lysine K LYS -93.8277391777178 141.637230252798 None 128.09497 C6H12N2O 3 3.9 Arginine R ARG -149.308307232214 -175.005469406602 None 156.10112 C6H12N4O 3 4.5 alanine A ALA -71.7858409020673 143.202785958078 None 71.03712 C3H5NO -0.5 -1.8 Aspartic Acid D ASP -60.0170727030797 143.177198383228 None 115.02695 C4H5NO3 3 3.5 alanine A ALA -138.978226137185 136.098074302699 None 71.03712 C3H5NO -0.5 -1.8 alanine A ALA -81.7794573091577 140.697894575837 None 71.03712 C3H5NO -0.5 -1.8 Proline P PRO -73.2067647610118 150.899840442433 None 97.05277 C5H7NO 0.0 1.6 Threonine T THR -96.3016733330739 112.113265797813 None 101.04768 C4H7NO2 -0.4 0.7 Valine V VAL -100.721637842813 137.703173731752 None 99.06842 C5H9NO -1.5 -4.2 Serine S SER -143.724151079443 137.280114203295 None 87.03203 C3H5NO2 0.3 0.8 Isoleucine I ILE -120.60245620943 145.29021034073 None 113.08407 C6H11NO -1.8 -4.5 Phenylalanine F PHE -132.814949909002 131.122380700975 None 147.06842 C9H9NO -2.5 -2.8 Proline P PRO -67.8973117345277 164.968976425824 None 97.05277 C5H7NO 0.0 1.6 Proline P PRO -53.6561889961094 140.69235418035 None 97.05277 C5H7NO 0.0 1.6 Serine S SER -79.5304223598734 150.074442007717 None 87.03203 C3H5NO2 0.3 0.8 Serine S SER -55.432288091266 -34.4528262408535 3h 87.03203 C3H5NO2 0.3 0.8 Glutamic Acid E GLU -63.1462172492848 -46.15821856836 bI 129.0426 C5H7NO3 3 3.5 Glutamine Q GLN -64.3906198222736 -36.0463698500741 bI 128.05858 C5H8N2O2 0.2 3.5 Leucine L LEU -63.7824811715095 -36.2933458539468 bI 113.08407 C6H11NO -1.8 -3.8 Threonine T THR -65.1323623161307 -13.0547400906946 bI 101.04768 C4H7NO2 -0.4 0.7 Serine S SER -92.0097013088718 -9.00929200199527 None 87.03203 C3H5NO2 0.3 0.8 Glycine G GLY 90.2137933616315 3.22133532829014 bII 57.02147 C2H3NO 0.0 0.4 Glycine G GLY -117.877505613804 163.946740058243 None 57.02147 C2H3NO 0.0 0.4 alanine A ALA -148.838961575306 106.194530813343 None 71.03712 C3H5NO -0.5 -1.8 Serine S SER -107.49239395698 130.831699670546 None 87.03203 C3H5NO2 0.3 0.8 Valine V VAL -111.384250088668 115.235155885346 None 99.06842 C5H9NO -1.5 -4.2 Valine V VAL -110.105703563354 142.268733943504 None 99.06842 C5H9NO -1.5 -4.2 Cysteine C CYS -129.759287868855 128.009274255708 None 103.00919 C3H5NOS -1 -2.5 Phenylalanine F PHE -105.980401694589 139.668198105328 None 147.06842 C9H9NO -2.5 -2.8 Leucine L LEU -129.099811746834 90.6875756088558 None 113.08407 C6H11NO -1.8 -3.8 Asparagine N ASN -101.306392425971 151.635670648788 None 114.04293 C4H6N2O2 0.2 3.5 Asparagine N ASN 48.7268033401707 60.0483122908263 lf 114.04293 C4H6N2O2 0.2 3.5 Phenylalanine F PHE -118.16204867852 166.395277366031 None 147.06842 C9H9NO -2.5 -2.8 Tyrosine Y TYR -162.089699182321 135.961009026397 None 163.06333 C9H9NO2 -2.3 1.3 Proline P PRO -74.1679984857933 179.240031717076 None 97.05277 C5H7NO 0.0 1.6 Lysine K LYS -69.6387993241877 -25.5625986750658 bI 128.09497 C6H12N2O 3 3.9 Aspartic Acid D ASP -57.603591462 119.441181194759 bII 115.02695 C4H5NO3 3 3.5 Isoleucine I ILE -158.359044606693 154.759688255111 None 113.08407 C6H11NO -1.8 -4.5 Asparagine N ASN -133.839402853032 134.037038429632 None 114.04293 C4H6N2O2 0.2 3.5 Valine V VAL -116.273848333712 135.506561799028 None 99.06842 C5H9NO -1.5 -4.2 Lysine K LYS -129.071436383544 138.492982884708 None 128.09497 C6H12N2O 3 3.9 Tryptophan W TRP -109.610057520678 144.411367526157 None 186.07932 C11H10N2O -3.4 0.9 Lysine K LYS -135.437672720223 128.578822778979 None 128.09497 C6H12N2O 3 3.9 Isoleucine I ILE -112.765939602609 114.22314182384 None 113.08407 C6H11NO -1.8 -4.5 Aspartic Acid D ASP 58.1479321013379 40.2644188456252 lf 115.02695 C4H5NO3 3 3.5 Glycine G GLY 76.3212869842538 7.67634111476126 bII 57.02147 C2H3NO 0.0 0.4 Serine S SER -112.453247192954 130.815197824421 None 87.03203 C3H5NO2 0.3 0.8 Glutamic Acid E GLU -55.5928436110533 128.535598194443 bII 129.0426 C5H7NO3 3 3.5 Arginine R ARG -110.791890038156 114.940228604575 None 156.10112 C6H12N4O 3 4.5 Glutamine Q GLN -90.6396141906846 -49.402294491972 None 128.05858 C5H8N2O2 0.2 3.5 Asparagine N ASN -79.1047388352412 144.871280738906 None 114.04293 C4H6N2O2 0.2 3.5 Glycine G GLY 91.0000524969335 -5.93735190220513 bII 57.02147 C2H3NO 0.0 0.4 Valine V VAL -95.372737946556 136.761199464862 None 99.06842 C5H9NO -1.5 -4.2 Leucine L LEU -123.444967259076 130.695796843925 None 113.08407 C6H11NO -1.8 -3.8 Asparagine N ASN -110.599872528773 141.339995469065 None 114.04293 C4H6N2O2 0.2 3.5 Serine S SER -136.649951185474 134.858224575183 None 87.03203 C3H5NO2 0.3 0.8 alanine A ALA -122.670927910756 141.326675738521 None 71.03712 C3H5NO -0.5 -1.8 Threonine T THR -87.0075549944949 158.128078962277 None 101.04768 C4H7NO2 -0.4 0.7 Aspartic Acid D ASP -72.9234567594708 159.990250095656 None 115.02695 C4H5NO3 3 3.5 Glutamine Q GLN -53.117575726226 130.138796193575 bII 128.05858 C5H8N2O2 0.2 3.5 Aspartic Acid D ASP -57.2480135943826 129.359384642495 bII 115.02695 C4H5NO3 3 3.5 Serine S SER -67.449322093734 -22.2343369297155 bI 87.03203 C3H5NO2 0.3 0.8 Lysine K LYS -98.7482140443186 -56.0695690792357 None 128.09497 C6H12N2O 3 3.9 Aspartic Acid D ASP -97.8067665852478 5.27777983704934 None 115.02695 C4H5NO3 3 3.5 Serine S SER 51.6431473693483 20.8618266996528 lf 87.03203 C3H5NO2 0.3 0.8 Threonine T THR -95.8864289783585 173.463062240525 None 101.04768 C4H7NO2 -0.4 0.7 Tyrosine Y TYR -122.229047129127 159.011540527816 None 163.06333 C9H9NO2 -2.3 1.3 Serine S SER -142.147978904451 158.321415472515 None 87.03203 C3H5NO2 0.3 0.8 Methionine M MET -152.514232860859 151.011320028211 None 131.04049 C5H9NOS -1.3 -1.9 Serine S SER -123.314663558457 141.31120902123 None 87.03203 C3H5NO2 0.3 0.8 Serine S SER -132.469441042239 123.084284177282 None 87.03203 C3H5NO2 0.3 0.8 Threonine T THR -131.232286992998 130.703075364477 None 101.04768 C4H7NO2 -0.4 0.7 Leucine L LEU -97.4636781379529 120.538377178609 None 113.08407 C6H11NO -1.8 -3.8 Threonine T THR -112.169467823765 121.691000276869 None 101.04768 C4H7NO2 -0.4 0.7 Leucine L LEU -129.412926677486 179.582100120914 None 113.08407 C6H11NO -1.8 -3.8 Threonine T THR -92.6697520254755 166.980533598225 None 101.04768 C4H7NO2 -0.4 0.7 Lysine K LYS -62.5971512364795 -36.7469712176649 bI 128.09497 C6H12N2O 3 3.9 Aspartic Acid D ASP -67.6515426089482 -42.9093973515447 bI 115.02695 C4H5NO3 3 3.5 Glutamic Acid E GLU -63.8922163868875 -51.1028526593173 None 129.0426 C5H7NO3 3 3.5 Tyrosine Y TYR -57.4634107235204 -40.1068543557484 bI 163.06333 C9H9NO2 -2.3 1.3 Glutamic Acid E GLU -78.7013807532109 4.28036534725695 None 129.0426 C5H7NO3 3 3.5 Arginine R ARG -100.335036025124 10.043359080819 None 156.10112 C6H12N4O 3 4.5 Histidine H HIS -136.93179828512 163.733321587021 None 137.05891 C6H7N3O -0.5 3.2 Asparagine N ASN -110.915703226215 -58.2507110532663 None 114.04293 C4H6N2O2 0.2 3.5 Serine S SER -92.9315048187825 126.898654545271 None 87.03203 C3H5NO2 0.3 0.8 Tyrosine Y TYR -121.24984183972 131.282437549824 None 163.06333 C9H9NO2 -2.3 1.3 Threonine T THR -135.818664306249 132.746360689987 None 101.04768 C4H7NO2 -0.4 0.7 Cysteine C CYS -110.576896847129 116.490105356153 None 103.00919 C3H5NOS -1 -2.5 Glutamic Acid E GLU -118.794850459328 123.664877147134 None 129.0426 C5H7NO3 3 3.5 alanine A ALA -111.682012990314 124.305252317865 None 71.03712 C3H5NO -0.5 -1.8 Threonine T THR -110.144859087517 123.246595727933 None 101.04768 C4H7NO2 -0.4 0.7 Histidine H HIS -140.963474915993 150.792013768756 None 137.05891 C6H7N3O -0.5 3.2 Lysine K LYS -56.8990985394527 -15.6560029379574 bI 128.09497 C6H12N2O 3 3.9 Threonine T THR -75.2457472261888 6.03865887040245 None 101.04768 C4H7NO2 -0.4 0.7 Serine S SER -166.241238994352 143.172930068854 None 87.03203 C3H5NO2 0.3 0.8 Threonine T THR -81.5601523257252 -31.0172933112643 None 101.04768 C4H7NO2 -0.4 0.7 Serine S SER -93.9730580391785 108.587828471745 None 87.03203 C3H5NO2 0.3 0.8 Proline P PRO -49.3628367045127 151.74059980577 None 97.05277 C5H7NO 0.0 1.6 Isoleucine I ILE -83.5943029961737 123.036412466087 None 113.08407 C6H11NO -1.8 -4.5 Valine V VAL -115.01004895863 129.323735994099 None 99.06842 C5H9NO -1.5 -4.2 Lysine K LYS -129.383335668099 137.9188866635 None 128.09497 C6H12N2O 3 3.9 Serine S SER -159.865222275327 174.546156314017 None 87.03203 C3H5NO2 0.3 0.8 Phenylalanine F PHE -152.38941548821 160.658804867593 None 147.06842 C9H9NO -2.5 -2.8 Asparagine N ASN -115.844546131481 129.106333942615 None 114.04293 C4H6N2O2 0.2 3.5 Arginine R ARG -57.0621029911236 -40.9559337557425 bI 156.10112 C6H12N4O 3 4.5 Asparagine N ASN -66.5951348091646 -17.0472369805747 bI 114.04293 C4H6N2O2 0.2 3.5 Glutamic Acid E GLU -89.020425340399 -58.6186645082153 None 129.0426 C5H7NO3 3 3.5 Cysteine C CYS -84.7098725735005 -140.143144707835 None 103.00919 C3H5NOS -1 -2.5 EVQLQQSGAEVVRSGASVKLSCTASGFNIKDYYIHWVKQRPEKGLEWIGWIDPEIGDTEYVPKFQGKATMTADTSSNTAYLQLSSLTSEDTAVYYCNAGHDYDRGRFPYWGQGTLVTVSAAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRD GLU VAL GLN LEU GLN GLN SER GLY ALA GLU VAL VAL ARG SER GLY ALA SER VAL LYS LEU SER CYS THR ALA SER GLY PHE ASN ILE LYS ASP TYR TYR ILE HIS TRP VAL LYS GLN ARG PRO GLU LYS GLY LEU GLU TRP ILE GLY TRP ILE ASP PRO GLU ILE GLY ASP THR GLU TYR VAL PRO LYS PHE GLN GLY LYS ALA THR MET THR ALA ASP THR SER SER ASN THR ALA TYR LEU GLN LEU SER SER LEU THR SER GLU ASP THR ALA VAL TYR TYR CYS ASN ALA GLY HIS ASP TYR ASP ARG GLY ARG PHE PRO TYR TRP GLY GLN GLY THR LEU VAL THR VAL SER ALA ALA LYS THR THR PRO PRO SER VAL TYR PRO LEU ALA PRO GLY SER ALA ALA GLN THR ASN SER MET VAL THR LEU GLY CYS LEU VAL LYS GLY TYR PHE PRO GLU PRO VAL THR VAL THR TRP ASN SER GLY SER LEU SER SER GLY VAL HIS THR PHE PRO ALA VAL LEU GLN SER ASP LEU TYR THR LEU SER SER SER VAL THR VAL PRO SER SER THR TRP PRO SER GLU THR VAL THR CYS ASN VAL ALA HIS PRO ALA SER SER THR LYS VAL ASP LYS LYS ILE VAL PRO ARG ASP Glutamic Acid E GLU 75.3805726272094 175.201179682324 None 129.0426 C5H7NO3 3 3.5 Valine V VAL -61.9317514120587 125.962851570964 bII 99.06842 C5H9NO -1.5 -4.2 Glutamine Q GLN -148.442753116426 142.557348008501 None 128.05858 C5H8N2O2 0.2 3.5 Leucine L LEU -114.395080389468 115.915530061237 None 113.08407 C6H11NO -1.8 -3.8 Glutamine Q GLN -109.408083444329 118.119187434895 None 128.05858 C5H8N2O2 0.2 3.5 Glutamine Q GLN -98.6945293322717 156.784534158632 None 128.05858 C5H8N2O2 0.2 3.5 Serine S SER -69.3184595143864 162.440820974959 None 87.03203 C3H5NO2 0.3 0.8 Glycine G GLY -68.0224008742859 166.114972217712 None 57.02147 C2H3NO 0.0 0.4 alanine A ALA -59.0670421036807 144.606776007817 None 71.03712 C3H5NO -0.5 -1.8 Glutamic Acid E GLU -125.050868736478 138.315733742832 None 129.0426 C5H7NO3 3 3.5 Valine V VAL -112.952330783258 110.836991097649 None 99.06842 C5H9NO -1.5 -4.2 Valine V VAL -121.892007426037 157.278034270634 None 99.06842 C5H9NO -1.5 -4.2 Arginine R ARG -83.0831576301348 142.095938627413 None 156.10112 C6H12N4O 3 4.5 Serine S SER -55.6772842070777 139.999147872797 bII 87.03203 C3H5NO2 0.3 0.8 Glycine G GLY 92.0165685148756 -18.8727098753197 bII 57.02147 C2H3NO 0.0 0.4 alanine A ALA -82.731784177699 -169.136721507698 None 71.03712 C3H5NO -0.5 -1.8 Serine S SER -133.302974510708 158.925413120971 None 87.03203 C3H5NO2 0.3 0.8 Valine V VAL -148.069650349843 144.458188789301 None 99.06842 C5H9NO -1.5 -4.2 Lysine K LYS -120.990873769457 117.471581809117 None 128.09497 C6H12N2O 3 3.9 Leucine L LEU -95.1767329390523 146.002944971262 None 113.08407 C6H11NO -1.8 -3.8 Serine S SER -118.358159378883 155.075032642003 None 87.03203 C3H5NO2 0.3 0.8 Cysteine C CYS -144.446588399707 109.569778291574 None 103.00919 C3H5NOS -1 -2.5 Threonine T THR -105.383911345749 127.054868900152 None 101.04768 C4H7NO2 -0.4 0.7 alanine A ALA -90.2399447655063 137.842604593543 None 71.03712 C3H5NO -0.5 -1.8 Serine S SER -135.866001609681 151.743107827663 None 87.03203 C3H5NO2 0.3 0.8 Glycine G GLY 79.7191832455304 -5.70102713379177 bII 57.02147 C2H3NO 0.0 0.4 Phenylalanine F PHE -161.677215108971 172.933093558242 None 147.06842 C9H9NO -2.5 -2.8 Asparagine N ASN -113.792567599491 133.531173842633 None 114.04293 C4H6N2O2 0.2 3.5 Isoleucine I ILE -76.0454507725997 -15.324959114073 bI 113.08407 C6H11NO -1.8 -4.5 Lysine K LYS -47.3465461348002 -44.0645588718683 bI 128.09497 C6H12N2O 3 3.9 Aspartic Acid D ASP -96.2027470605228 24.8308792041632 None 115.02695 C4H5NO3 3 3.5 Tyrosine Y TYR -124.551500488753 166.291320812681 None 163.06333 C9H9NO2 -2.3 1.3 Tyrosine Y TYR -107.500306272295 132.840421855511 None 163.06333 C9H9NO2 -2.3 1.3 Isoleucine I ILE -101.809749278457 120.55964644069 None 113.08407 C6H11NO -1.8 -4.5 Histidine H HIS -111.159935908371 157.080169050986 None 137.05891 C6H7N3O -0.5 3.2 Tryptophan W TRP -124.880732957634 139.35181095701 None 186.07932 C11H10N2O -3.4 0.9 Valine V VAL -137.417324794562 138.067178959101 None 99.06842 C5H9NO -1.5 -4.2 Lysine K LYS -99.6914340589309 144.806585934447 None 128.09497 C6H12N2O 3 3.9 Glutamine Q GLN -134.63852723437 106.568593911258 None 128.05858 C5H8N2O2 0.2 3.5 Arginine R ARG -82.7463768216674 151.110224378199 None 156.10112 C6H12N4O 3 4.5 Proline P PRO -53.1210037546138 130.262860088154 bII 97.05277 C5H7NO 0.0 1.6 Glutamic Acid E GLU 62.813656992321 25.9547730775224 lf 129.0426 C5H7NO3 3 3.5 Lysine K LYS -140.773129399389 160.912832386271 None 128.09497 C6H12N2O 3 3.9 Glycine G GLY -78.8840975914686 163.458464372096 None 57.02147 C2H3NO 0.0 0.4 Leucine L LEU -64.4110350853726 136.514766316371 bII 113.08407 C6H11NO -1.8 -3.8 Glutamic Acid E GLU -126.987929649232 126.360856605409 None 129.0426 C5H7NO3 3 3.5 Tryptophan W TRP -67.6388279575091 136.681296367916 bII 186.07932 C11H10N2O -3.4 0.9 Isoleucine I ILE -100.159709527099 -42.6864000070654 None 113.08407 C6H11NO -1.8 -4.5 Glycine G GLY 154.737281276178 -170.178690463555 None 57.02147 C2H3NO 0.0 0.4 Tryptophan W TRP -139.942575356402 166.70418477576 None 186.07932 C11H10N2O -3.4 0.9 Isoleucine I ILE -134.706748798933 145.218551470035 None 113.08407 C6H11NO -1.8 -4.5 Aspartic Acid D ASP -105.781973995661 99.1585818767717 None 115.02695 C4H5NO3 3 3.5 Proline P PRO -63.4310700121969 -14.8123553645302 bI 97.05277 C5H7NO 0.0 1.6 Glutamic Acid E GLU -73.1092435400553 -39.5315507091559 bI 129.0426 C5H7NO3 3 3.5 Isoleucine I ILE -116.986825452765 -9.23576196339598 None 113.08407 C6H11NO -1.8 -4.5 Glycine G GLY 86.0166627265408 -5.82291625295389 bII 57.02147 C2H3NO 0.0 0.4 Aspartic Acid D ASP -61.1025697674049 135.259329576529 bII 115.02695 C4H5NO3 3 3.5 Threonine T THR -129.078037247524 155.838085756983 None 101.04768 C4H7NO2 -0.4 0.7 Glutamic Acid E GLU -140.12960096348 121.733924355397 None 129.0426 C5H7NO3 3 3.5 Tyrosine Y TYR -111.037408020071 148.06551117138 None 163.06333 C9H9NO2 -2.3 1.3 Valine V VAL -83.0761564660404 151.236041458694 None 99.06842 C5H9NO -1.5 -4.2 Proline P PRO -58.176267636882 -28.3749482897298 3h 97.05277 C5H7NO 0.0 1.6 Lysine K LYS -67.9933753789125 -19.0816460993802 bI 128.09497 C6H12N2O 3 3.9 Phenylalanine F PHE -113.306595959236 13.647206642842 None 147.06842 C9H9NO -2.5 -2.8 Glutamine Q GLN -70.3325756926753 119.393586078847 bII 128.05858 C5H8N2O2 0.2 3.5 Glycine G GLY 85.9995547518371 -0.350905244694798 bII 57.02147 C2H3NO 0.0 0.4 Lysine K LYS -103.784860888871 -50.7706623295873 None 128.09497 C6H12N2O 3 3.9 alanine A ALA -112.01687021046 145.158679044972 None 71.03712 C3H5NO -0.5 -1.8 Threonine T THR -135.820433060264 115.241427826798 None 101.04768 C4H7NO2 -0.4 0.7 Methionine M MET -101.304677325524 139.564034958695 None 131.04049 C5H9NOS -1.3 -1.9 Threonine T THR -138.111749880465 164.961092458013 None 101.04768 C4H7NO2 -0.4 0.7 alanine A ALA -152.623124426147 165.583468188415 None 71.03712 C3H5NO -0.5 -1.8 Aspartic Acid D ASP -151.349053948499 107.297270822667 None 115.02695 C4H5NO3 3 3.5 Threonine T THR -68.3976218411636 -25.4055322160556 bI 101.04768 C4H7NO2 -0.4 0.7 Serine S SER -71.6389750867156 -33.5578541302162 bI 87.03203 C3H5NO2 0.3 0.8 Serine S SER -99.2380977353078 -1.31369351058588 None 87.03203 C3H5NO2 0.3 0.8 Asparagine N ASN 54.1343584730968 47.831179663175 lf 114.04293 C4H6N2O2 0.2 3.5 Threonine T THR -132.537969345194 136.289349406841 None 101.04768 C4H7NO2 -0.4 0.7 alanine A ALA -116.012934523287 145.768358360953 None 71.03712 C3H5NO -0.5 -1.8 Tyrosine Y TYR -125.260136464808 149.161654720351 None 163.06333 C9H9NO2 -2.3 1.3 Leucine L LEU -127.761414787564 114.673075632548 None 113.08407 C6H11NO -1.8 -3.8 Glutamine Q GLN -101.057197944306 129.24912880922 None 128.05858 C5H8N2O2 0.2 3.5 Leucine L LEU -120.016158128031 119.140521729872 None 113.08407 C6H11NO -1.8 -3.8 Serine S SER -112.780539300801 167.654604692339 None 87.03203 C3H5NO2 0.3 0.8 Serine S SER 44.5283517332075 55.3143882429609 lf 87.03203 C3H5NO2 0.3 0.8 Leucine L LEU -66.8289778508861 147.100241026198 None 113.08407 C6H11NO -1.8 -3.8 Threonine T THR -134.74083594876 171.3585503354 None 101.04768 C4H7NO2 -0.4 0.7 Serine S SER -51.9350753198027 -38.7745058594502 bI 87.03203 C3H5NO2 0.3 0.8 Glutamic Acid E GLU -64.8042604502111 -15.2739202430219 bI 129.0426 C5H7NO3 3 3.5 Aspartic Acid D ASP -85.2890022839273 -6.4105742765196 None 115.02695 C4H5NO3 3 3.5 Threonine T THR -62.8654093249807 120.567801818873 bII 101.04768 C4H7NO2 -0.4 0.7 alanine A ALA -178.917880232521 174.41685269244 None 71.03712 C3H5NO -0.5 -1.8 Valine V VAL -99.5815281817132 129.976343798593 None 99.06842 C5H9NO -1.5 -4.2 Tyrosine Y TYR -111.70699666015 128.35432910181 None 163.06333 C9H9NO2 -2.3 1.3 Tyrosine Y TYR -115.678156238597 144.609199463742 None 163.06333 C9H9NO2 -2.3 1.3 Cysteine C CYS -112.842093828023 149.784834876079 None 103.00919 C3H5NOS -1 -2.5 Asparagine N ASN -148.198539363261 171.5155027463 None 114.04293 C4H6N2O2 0.2 3.5 alanine A ALA -138.131486780534 149.42377189322 None 71.03712 C3H5NO -0.5 -1.8 Glycine G GLY -151.601156313174 149.057952640172 None 57.02147 C2H3NO 0.0 0.4 Histidine H HIS -49.2743611463181 133.820237226352 bII 137.05891 C6H7N3O -0.5 3.2 Aspartic Acid D ASP -56.2137890681027 -32.6295067535414 3h 115.02695 C4H5NO3 3 3.5 Tyrosine Y TYR -85.5587348666189 -0.988692667810412 None 163.06333 C9H9NO2 -2.3 1.3 Aspartic Acid D ASP -92.0946914173162 138.627023488043 None 115.02695 C4H5NO3 3 3.5 Arginine R ARG -59.1488268550557 -32.5849232039938 bI 156.10112 C6H12N4O 3 4.5 Glycine G GLY 164.394526868713 17.5791952627658 None 57.02147 C2H3NO 0.0 0.4 Arginine R ARG -72.001817944127 138.411331358583 bII 156.10112 C6H12N4O 3 4.5 Phenylalanine F PHE -112.596797262876 80.3490336900726 None 147.06842 C9H9NO -2.5 -2.8 Proline P PRO -75.1560247038239 -22.8273820344165 bI 97.05277 C5H7NO 0.0 1.6 Tyrosine Y TYR -128.034827680578 128.276849437604 None 163.06333 C9H9NO2 -2.3 1.3 Tryptophan W TRP -131.100294162299 145.226794140212 None 186.07932 C11H10N2O -3.4 0.9 Glycine G GLY -80.9315670696524 169.617067697726 None 57.02147 C2H3NO 0.0 0.4 Glutamine Q GLN -76.840364595258 -6.7500141734356 None 128.05858 C5H8N2O2 0.2 3.5 Glycine G GLY 91.2802078501944 153.215463104814 None 57.02147 C2H3NO 0.0 0.4 Threonine T THR -129.723045188689 124.361213022348 None 101.04768 C4H7NO2 -0.4 0.7 Leucine L LEU -86.8911566619399 123.115470378016 None 113.08407 C6H11NO -1.8 -3.8 Valine V VAL -113.553831497998 122.800589782593 None 99.06842 C5H9NO -1.5 -4.2 Threonine T THR -114.90258893337 114.137811392055 None 101.04768 C4H7NO2 -0.4 0.7 Valine V VAL -103.713617876842 130.275499272648 None 99.06842 C5H9NO -1.5 -4.2 Serine S SER -158.894863218187 146.912065359658 None 87.03203 C3H5NO2 0.3 0.8 alanine A ALA -92.0959206906938 3.24265133580897 None 71.03712 C3H5NO -0.5 -1.8 alanine A ALA -68.7499833111813 156.862769118325 None 71.03712 C3H5NO -0.5 -1.8 Lysine K LYS -100.280350226377 159.714647456225 None 128.09497 C6H12N2O 3 3.9 Threonine T THR -69.9462171035281 131.041341648172 bII 101.04768 C4H7NO2 -0.4 0.7 Threonine T THR -134.652662561419 129.906285967797 None 101.04768 C4H7NO2 -0.4 0.7 Proline P PRO -70.0972875164317 153.298261627416 None 97.05277 C5H7NO 0.0 1.6 Proline P PRO -88.1525030146407 158.518235382056 None 97.05277 C5H7NO 0.0 1.6 Serine S SER -101.363572763943 131.191596223325 None 87.03203 C3H5NO2 0.3 0.8 Valine V VAL -112.877231307181 116.740818154703 None 99.06842 C5H9NO -1.5 -4.2 Tyrosine Y TYR -109.288467224397 134.144414457801 None 163.06333 C9H9NO2 -2.3 1.3 Proline P PRO -78.7407815377048 140.35068222683 None 97.05277 C5H7NO 0.0 1.6 Leucine L LEU -114.550783817523 96.0880861175448 None 113.08407 C6H11NO -1.8 -3.8 alanine A ALA -110.569445676818 147.536634960896 None 71.03712 C3H5NO -0.5 -1.8 Proline P PRO -81.6476531785091 138.40126322028 None 97.05277 C5H7NO 0.0 1.6 Glycine G GLY -55.5220912238067 160.991850027775 None 57.02147 C2H3NO 0.0 0.4 Serine S SER -80.5715192491257 59.1030266581201 None 87.03203 C3H5NO2 0.3 0.8 alanine A ALA -87.1887319130656 104.139839977311 None 71.03712 C3H5NO -0.5 -1.8 alanine A ALA -73.6036646308623 90.1830846760523 None 71.03712 C3H5NO -0.5 -1.8 Glutamine Q GLN -135.218177371601 4.93417007715898 None 128.05858 C5H8N2O2 0.2 3.5 Threonine T THR 52.6049950142742 117.839521065471 lf 101.04768 C4H7NO2 -0.4 0.7 Asparagine N ASN -157.177196503691 163.936560659697 None 114.04293 C4H6N2O2 0.2 3.5 Serine S SER -81.9967788680251 -128.23618993006 None 87.03203 C3H5NO2 0.3 0.8 Methionine M MET -32.6240029621918 143.504932222921 None 131.04049 C5H9NOS -1.3 -1.9 Valine V VAL -120.660575876854 138.773399146012 None 99.06842 C5H9NO -1.5 -4.2 Threonine T THR -110.716863948112 125.938382898173 None 101.04768 C4H7NO2 -0.4 0.7 Leucine L LEU -115.400185643553 164.363513956813 None 113.08407 C6H11NO -1.8 -3.8 Glycine G GLY -157.337878913125 172.253712668242 None 57.02147 C2H3NO 0.0 0.4 Cysteine C CYS -137.863176332066 131.402828574672 None 103.00919 C3H5NOS -1 -2.5 Leucine L LEU -100.937766700969 123.248241579134 None 113.08407 C6H11NO -1.8 -3.8 Valine V VAL -111.039198919996 116.421971485195 None 99.06842 C5H9NO -1.5 -4.2 Lysine K LYS -133.858395175069 148.877612284419 None 128.09497 C6H12N2O 3 3.9 Glycine G GLY 72.3366847458365 35.455803091149 lf 57.02147 C2H3NO 0.0 0.4 Tyrosine Y TYR -111.38200139801 161.128924765706 None 163.06333 C9H9NO2 -2.3 1.3 Phenylalanine F PHE -160.849912342259 137.742878428334 None 147.06842 C9H9NO -2.5 -2.8 Proline P PRO -91.3128460265613 -171.525105101484 None 97.05277 C5H7NO 0.0 1.6 Glutamic Acid E GLU -76.5687788663716 159.434711115575 None 129.0426 C5H7NO3 3 3.5 Proline P PRO -108.730360503575 -173.487044162799 None 97.05277 C5H7NO 0.0 1.6 Valine V VAL -128.175142647942 153.822898710201 None 99.06842 C5H9NO -1.5 -4.2 Threonine T THR -119.774677515038 145.74565595293 None 101.04768 C4H7NO2 -0.4 0.7 Valine V VAL -137.600162281114 132.342813278822 None 99.06842 C5H9NO -1.5 -4.2 Threonine T THR -127.432636991557 169.79446683918 None 101.04768 C4H7NO2 -0.4 0.7 Tryptophan W TRP -126.217593825959 126.188568276447 None 186.07932 C11H10N2O -3.4 0.9 Asparagine N ASN 55.3924357401024 40.5209727272659 lf 114.04293 C4H6N2O2 0.2 3.5 Serine S SER 62.2043764376336 32.1225295008911 lf 87.03203 C3H5NO2 0.3 0.8 Glycine G GLY 92.5548772650802 -5.76159833243077 bII 57.02147 C2H3NO 0.0 0.4 Serine S SER -68.6647460466941 -34.514786902225 bI 87.03203 C3H5NO2 0.3 0.8 Leucine L LEU -97.868361148943 97.533035482022 None 113.08407 C6H11NO -1.8 -3.8 Serine S SER -109.9537091066 -42.3423987596043 None 87.03203 C3H5NO2 0.3 0.8 Serine S SER -75.8887790734973 147.156080568773 None 87.03203 C3H5NO2 0.3 0.8 Glycine G GLY 85.5616496226682 0.832592459323765 bII 57.02147 C2H3NO 0.0 0.4 Valine V VAL -103.495849203031 141.910724682112 None 99.06842 C5H9NO -1.5 -4.2 Histidine H HIS -127.827052659079 117.164157325042 None 137.05891 C6H7N3O -0.5 3.2 Threonine T THR -114.767468447738 114.644394620808 None 101.04768 C4H7NO2 -0.4 0.7 Phenylalanine F PHE -80.3003410456369 149.724407601056 None 147.06842 C9H9NO -2.5 -2.8 Proline P PRO -51.3141018801997 141.628569476041 None 97.05277 C5H7NO 0.0 1.6 alanine A ALA -76.4687177485301 154.988439608866 None 71.03712 C3H5NO -0.5 -1.8 Valine V VAL -137.557687707349 151.983826654389 None 99.06842 C5H9NO -1.5 -4.2 Leucine L LEU -83.9426325568902 141.245450693671 None 113.08407 C6H11NO -1.8 -3.8 Glutamine Q GLN -135.079264296666 96.7107527375424 None 128.05858 C5H8N2O2 0.2 3.5 Serine S SER 45.0892268426682 81.6107855686816 lf 87.03203 C3H5NO2 0.3 0.8 Aspartic Acid D ASP 60.0307392200033 -13.5831958033379 bII 115.02695 C4H5NO3 3 3.5 Leucine L LEU -114.159697850563 148.533459881474 None 113.08407 C6H11NO -1.8 -3.8 Tyrosine Y TYR -88.7825422818099 153.21348413198 None 163.06333 C9H9NO2 -2.3 1.3 Threonine T THR -148.241835327907 139.371429906307 None 101.04768 C4H7NO2 -0.4 0.7 Leucine L LEU -152.385744870798 165.828073234697 None 113.08407 C6H11NO -1.8 -3.8 Serine S SER -132.258675795367 157.88092708442 None 87.03203 C3H5NO2 0.3 0.8 Serine S SER -134.726103758309 135.710966925731 None 87.03203 C3H5NO2 0.3 0.8 Serine S SER -117.651190475044 150.033221622986 None 87.03203 C3H5NO2 0.3 0.8 Valine V VAL -136.391006923425 141.825150323013 None 99.06842 C5H9NO -1.5 -4.2 Threonine T THR -122.386336873422 125.020536476797 None 101.04768 C4H7NO2 -0.4 0.7 Valine V VAL -131.170602115025 164.164214561995 None 99.06842 C5H9NO -1.5 -4.2 Proline P PRO -63.7868947007082 137.86397813336 bII 97.05277 C5H7NO 0.0 1.6 Serine S SER -48.3481596335776 -38.3729435590773 bI 87.03203 C3H5NO2 0.3 0.8 Serine S SER -70.2528916701277 -23.9518389493979 bI 87.03203 C3H5NO2 0.3 0.8 Threonine T THR -86.2943509537469 -9.57226163440927 None 101.04768 C4H7NO2 -0.4 0.7 Tryptophan W TRP -135.550109703151 124.274367521817 None 186.07932 C11H10N2O -3.4 0.9 Proline P PRO -100.079699878386 11.8896711096169 None 97.05277 C5H7NO 0.0 1.6 Serine S SER -61.0493146865122 -25.4712216716611 bI 87.03203 C3H5NO2 0.3 0.8 Glutamic Acid E GLU -124.321061078166 130.836556523355 None 129.0426 C5H7NO3 3 3.5 Threonine T THR -59.3730396785341 141.706505636959 None 101.04768 C4H7NO2 -0.4 0.7 Valine V VAL -131.716880618017 115.643048477615 None 99.06842 C5H9NO -1.5 -4.2 Threonine T THR -125.803408708622 136.299258288131 None 101.04768 C4H7NO2 -0.4 0.7 Cysteine C CYS -99.48787939853 133.87422687284 None 103.00919 C3H5NOS -1 -2.5 Asparagine N ASN -109.309190998108 114.535050548052 None 114.04293 C4H6N2O2 0.2 3.5 Valine V VAL -110.89460295201 133.21407786248 None 99.06842 C5H9NO -1.5 -4.2 alanine A ALA -128.542797155574 141.300988387943 None 71.03712 C3H5NO -0.5 -1.8 Histidine H HIS -136.698172086286 91.1479997116017 None 137.05891 C6H7N3O -0.5 3.2 Proline P PRO -59.49972302261 -36.0710757913211 bI 97.05277 C5H7NO 0.0 1.6 alanine A ALA -56.613059571047 -38.3015513795388 bI 71.03712 C3H5NO -0.5 -1.8 Serine S SER -102.187529466161 7.58818575677519 None 87.03203 C3H5NO2 0.3 0.8 Serine S SER 51.9761076367626 47.8116912055746 lf 87.03203 C3H5NO2 0.3 0.8 Threonine T THR -122.343099673437 141.753694626999 None 101.04768 C4H7NO2 -0.4 0.7 Lysine K LYS -134.722389375666 129.69433205307 None 128.09497 C6H12N2O 3 3.9 Valine V VAL -131.119877275549 128.44367435278 None 99.06842 C5H9NO -1.5 -4.2 Aspartic Acid D ASP -113.202516790119 123.767356235875 None 115.02695 C4H5NO3 3 3.5 Lysine K LYS -116.673896193618 117.679100590358 None 128.09497 C6H12N2O 3 3.9 Lysine K LYS -86.8299302089212 128.095776881168 None 128.09497 C6H12N2O 3 3.9 Isoleucine I ILE -83.9117176704443 117.466063530599 None 113.08407 C6H11NO -1.8 -4.5 Valine V VAL -118.254898434785 151.808181556977 None 99.06842 C5H9NO -1.5 -4.2 Proline P PRO -57.6467743487903 144.6520577119 None 97.05277 C5H7NO 0.0 1.6 Arginine R ARG 106.981597719364 -134.925877226599 None 156.10112 C6H12N4O 3 4.5 Aspartic Acid D ASP -137.96302788918 177.319919735956 None 115.02695 C4H5NO3 3 3.5 DIVMTQSQKFMSTSVGDRVSITCKASQNVGTAVAWYQQKPGQSPKLMIYSASNRYTGVPDRFTGSGSGTDFTLTISNMQSEDLADYFCQQYSSYPLTFGAGTKLELKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSATDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC ASP ILE VAL MET THR GLN SER GLN LYS PHE MET SER THR SER VAL GLY ASP ARG VAL SER ILE THR CYS LYS ALA SER GLN ASN VAL GLY THR ALA VAL ALA TRP TYR GLN GLN LYS PRO GLY GLN SER PRO LYS LEU MET ILE TYR SER ALA SER ASN ARG TYR THR GLY VAL PRO ASP ARG PHE THR GLY SER GLY SER GLY THR ASP PHE THR LEU THR ILE SER ASN MET GLN SER GLU ASP LEU ALA ASP TYR PHE CYS GLN GLN TYR SER SER TYR PRO LEU THR PHE GLY ALA GLY THR LYS LEU GLU LEU LYS ARG ALA ASP ALA ALA PRO THR VAL SER ILE PHE PRO PRO SER SER GLU GLN LEU THR SER GLY GLY ALA SER VAL VAL CYS PHE LEU ASN ASN PHE TYR PRO LYS ASP ILE ASN VAL LYS TRP LYS ILE ASP GLY SER GLU ARG GLN ASN GLY VAL LEU ASN SER ALA THR ASP GLN ASP SER LYS ASP SER THR TYR SER MET SER SER THR LEU THR LEU THR LYS ASP GLU TYR GLU ARG HIS ASN SER TYR THR CYS GLU ALA THR HIS LYS THR SER THR SER PRO ILE VAL LYS SER PHE ASN ARG ASN GLU CYS Aspartic Acid D ASP -32.4883818306618 135.07710944203 None 115.02695 C4H5NO3 3 3.5 Isoleucine I ILE -82.8597528514353 126.510993273821 None 113.08407 C6H11NO -1.8 -4.5 Valine V VAL -90.2911548013822 124.926604227757 None 99.06842 C5H9NO -1.5 -4.2 Methionine M MET -106.385248612282 108.407816679051 None 131.04049 C5H9NOS -1.3 -1.9 Threonine T THR -99.1635138330485 118.533448672524 None 101.04768 C4H7NO2 -0.4 0.7 Glutamine Q GLN -111.082112914324 94.5778816114161 None 128.05858 C5H8N2O2 0.2 3.5 Serine S SER -58.6976501655181 -26.4798838571044 3h 87.03203 C3H5NO2 0.3 0.8 Glutamine Q GLN -99.2819694638067 110.493128477474 None 128.05858 C5H8N2O2 0.2 3.5 Lysine K LYS -73.7301467507099 -35.8450717973971 bI 128.09497 C6H12N2O 3 3.9 Phenylalanine F PHE -136.45264250155 152.011318136312 None 147.06842 C9H9NO -2.5 -2.8 Methionine M MET -147.08540041186 124.764700349053 None 131.04049 C5H9NOS -1.3 -1.9 Serine S SER -86.6944272506848 138.075786885734 None 87.03203 C3H5NO2 0.3 0.8 Threonine T THR -141.478685322862 172.972260697209 None 101.04768 C4H7NO2 -0.4 0.7 Serine S SER -136.207394284919 152.133391359062 None 87.03203 C3H5NO2 0.3 0.8 Valine V VAL -62.335614028884 140.195859408664 None 99.06842 C5H9NO -1.5 -4.2 Glycine G GLY 96.7182518902281 -21.1698903299216 None 57.02147 C2H3NO 0.0 0.4 Aspartic Acid D ASP -67.6752352872081 153.459712093464 None 115.02695 C4H5NO3 3 3.5 Arginine R ARG -98.8533302333067 122.445989279619 None 156.10112 C6H12N4O 3 4.5 Valine V VAL -121.448790386469 141.684140663787 None 99.06842 C5H9NO -1.5 -4.2 Serine S SER -126.853934787278 132.9045175455 None 87.03203 C3H5NO2 0.3 0.8 Isoleucine I ILE -119.463991808434 130.238873125461 None 113.08407 C6H11NO -1.8 -4.5 Threonine T THR -100.48171330913 155.955060672539 None 101.04768 C4H7NO2 -0.4 0.7 Cysteine C CYS -151.270173474277 124.612842206523 None 103.00919 C3H5NOS -1 -2.5 Lysine K LYS -116.490761815314 131.82224746486 None 128.09497 C6H12N2O 3 3.9 alanine A ALA -97.0807352340516 145.011856436564 None 71.03712 C3H5NO -0.5 -1.8 Serine S SER -76.670287924322 -4.36993857216543 None 87.03203 C3H5NO2 0.3 0.8 Glutamine Q GLN -159.962548868244 147.014469421202 None 128.05858 C5H8N2O2 0.2 3.5 Asparagine N ASN -44.6175813568153 126.000614226268 bII 114.04293 C4H6N2O2 0.2 3.5 Valine V VAL -124.276685428332 18.2978138836609 None 99.06842 C5H9NO -1.5 -4.2 Glycine G GLY 57.3671235397185 -129.218379364065 None 57.02147 C2H3NO 0.0 0.4 Threonine T THR -114.518022042473 24.0244911154123 None 101.04768 C4H7NO2 -0.4 0.7 alanine A ALA -87.971983320681 64.4080544121749 None 71.03712 C3H5NO -0.5 -1.8 Valine V VAL -136.026439234527 146.622812329945 None 99.06842 C5H9NO -1.5 -4.2 alanine A ALA -131.817895881657 155.175421527948 None 71.03712 C3H5NO -0.5 -1.8 Tryptophan W TRP -120.24058012946 139.584056576592 None 186.07932 C11H10N2O -3.4 0.9 Tyrosine Y TYR -124.029806055597 147.608347250187 None 163.06333 C9H9NO2 -2.3 1.3 Glutamine Q GLN -110.978650517296 136.455702216843 None 128.05858 C5H8N2O2 0.2 3.5 Glutamine Q GLN -141.10400458565 135.07057034462 None 128.05858 C5H8N2O2 0.2 3.5 Lysine K LYS -115.928717709711 158.396736575814 None 128.09497 C6H12N2O 3 3.9 Proline P PRO -56.8719927550669 131.964967207342 bII 97.05277 C5H7NO 0.0 1.6 Glycine G GLY 64.8466141858508 19.7331287621779 lf 57.02147 C2H3NO 0.0 0.4 Glutamine Q GLN -126.443330897612 162.661747188688 None 128.05858 C5H8N2O2 0.2 3.5 Serine S SER -63.9725220328413 139.152682762332 bII 87.03203 C3H5NO2 0.3 0.8 Proline P PRO -56.5100827737623 158.339428293567 None 97.05277 C5H7NO 0.0 1.6 Lysine K LYS -137.471470875173 140.843064199513 None 128.09497 C6H12N2O 3 3.9 Leucine L LEU -75.584271802595 125.710022862635 bII 113.08407 C6H11NO -1.8 -3.8 Methionine M MET -112.937694866899 -47.6870087434177 None 131.04049 C5H9NOS -1.3 -1.9 Isoleucine I ILE -134.285301276677 145.602888453289 None 113.08407 C6H11NO -1.8 -4.5 Tyrosine Y TYR -141.879088605293 161.752280266776 None 163.06333 C9H9NO2 -2.3 1.3 Serine S SER 54.4015707094532 32.8232855768039 lf 87.03203 C3H5NO2 0.3 0.8 alanine A ALA 68.0680714122785 -38.3834230588529 None 71.03712 C3H5NO -0.5 -1.8 Serine S SER -127.580414756464 0.983152774798946 None 87.03203 C3H5NO2 0.3 0.8 Asparagine N ASN -102.06051587529 130.521471569857 None 114.04293 C4H6N2O2 0.2 3.5 Arginine R ARG -77.9152193590627 138.438194647346 bII 156.10112 C6H12N4O 3 4.5 Tyrosine Y TYR -76.5817871767308 151.780760661378 None 163.06333 C9H9NO2 -2.3 1.3 Threonine T THR -55.8532443065582 138.395934152193 bII 101.04768 C4H7NO2 -0.4 0.7 Glycine G GLY 83.1679257239973 3.50017506523824 bII 57.02147 C2H3NO 0.0 0.4 Valine V VAL -95.0169795012091 127.2988156755 None 99.06842 C5H9NO -1.5 -4.2 Proline P PRO -52.1713611366731 137.16055645621 bII 97.05277 C5H7NO 0.0 1.6 Aspartic Acid D ASP -67.4964541366561 -5.9220602136449 None 115.02695 C4H5NO3 3 3.5 Arginine R ARG -75.1095905453169 -9.21369005503573 None 156.10112 C6H12N4O 3 4.5 Phenylalanine F PHE -94.7985129004187 128.934844043783 None 147.06842 C9H9NO -2.5 -2.8 Threonine T THR -140.783099395809 162.375658105666 None 101.04768 C4H7NO2 -0.4 0.7 Glycine G GLY -140.913125855448 156.691868116496 None 57.02147 C2H3NO 0.0 0.4 Serine S SER -155.115227007349 173.663931205731 None 87.03203 C3H5NO2 0.3 0.8 Glycine G GLY 112.623633660318 169.673895279439 None 57.02147 C2H3NO 0.0 0.4 Serine S SER -173.051187553646 159.882276845153 None 87.03203 C3H5NO2 0.3 0.8 Glycine G GLY 75.5622611037738 -98.4966244313277 None 57.02147 C2H3NO 0.0 0.4 Threonine T THR -121.065901742717 -18.1331348204485 None 101.04768 C4H7NO2 -0.4 0.7 Aspartic Acid D ASP -112.001074311249 119.485149600937 None 115.02695 C4H5NO3 3 3.5 Phenylalanine F PHE -126.860796201266 153.617282803796 None 147.06842 C9H9NO -2.5 -2.8 Threonine T THR -145.744371998825 132.701904926546 None 101.04768 C4H7NO2 -0.4 0.7 Leucine L LEU -102.716197159056 123.878247596202 None 113.08407 C6H11NO -1.8 -3.8 Threonine T THR -117.152823525334 127.202281056374 None 101.04768 C4H7NO2 -0.4 0.7 Isoleucine I ILE -108.30118387738 116.148540341699 None 113.08407 C6H11NO -1.8 -4.5 Serine S SER -92.9554320004629 141.547785584754 None 87.03203 C3H5NO2 0.3 0.8 Asparagine N ASN 51.9012263448547 55.912616400473 lf 114.04293 C4H6N2O2 0.2 3.5 Methionine M MET -50.9789406051212 136.242798393317 bII 131.04049 C5H9NOS -1.3 -1.9 Glutamine Q GLN -112.233599273247 162.425024244337 None 128.05858 C5H8N2O2 0.2 3.5 Serine S SER -52.5974779458546 -41.4553419213059 bI 87.03203 C3H5NO2 0.3 0.8 Glutamic Acid E GLU -66.5983723885356 -10.3785492129535 bI 129.0426 C5H7NO3 3 3.5 Aspartic Acid D ASP -87.7851764090969 -7.37896326109014 None 115.02695 C4H5NO3 3 3.5 Leucine L LEU -67.9673412215847 112.172242482896 bII 113.08407 C6H11NO -1.8 -3.8 alanine A ALA -177.063894912645 -178.33703117981 None 71.03712 C3H5NO -0.5 -1.8 Aspartic Acid D ASP -92.9450886025783 142.847707596091 None 115.02695 C4H5NO3 3 3.5 Tyrosine Y TYR -128.815388930389 140.078799431777 None 163.06333 C9H9NO2 -2.3 1.3 Phenylalanine F PHE -144.294690112145 144.09013844285 None 147.06842 C9H9NO -2.5 -2.8 Cysteine C CYS -92.8096534981986 165.811695109985 None 103.00919 C3H5NOS -1 -2.5 Glutamine Q GLN -154.771293695662 139.354257613012 None 128.05858 C5H8N2O2 0.2 3.5 Glutamine Q GLN -105.905395955935 147.338251459197 None 128.05858 C5H8N2O2 0.2 3.5 Tyrosine Y TYR -133.96369946435 35.3079757411209 None 163.06333 C9H9NO2 -2.3 1.3 Serine S SER -86.7896489972386 -37.4632214750854 None 87.03203 C3H5NO2 0.3 0.8 Serine S SER -140.813858886845 150.863669102279 None 87.03203 C3H5NO2 0.3 0.8 Tyrosine Y TYR -88.0410810526179 145.967247364467 None 163.06333 C9H9NO2 -2.3 1.3 Proline P PRO -76.6715028366352 148.255961721966 None 97.05277 C5H7NO 0.0 1.6 Leucine L LEU -63.8493849849835 135.27510180142 bII 113.08407 C6H11NO -1.8 -3.8 Threonine T THR -128.357608709833 154.507438899544 None 101.04768 C4H7NO2 -0.4 0.7 Phenylalanine F PHE -121.617100069064 157.541326005936 None 147.06842 C9H9NO -2.5 -2.8 Glycine G GLY -78.622788776049 167.457344852559 None 57.02147 C2H3NO 0.0 0.4 alanine A ALA -81.0195070953254 -3.53849651047742 None 71.03712 C3H5NO -0.5 -1.8 Glycine G GLY 94.3165745927566 150.399782619348 None 57.02147 C2H3NO 0.0 0.4 Threonine T THR -132.121209618378 124.395736129644 None 101.04768 C4H7NO2 -0.4 0.7 Lysine K LYS -99.7838980538387 124.499745482506 None 128.09497 C6H12N2O 3 3.9 Leucine L LEU -86.4966129894575 125.64320910219 None 113.08407 C6H11NO -1.8 -3.8 Glutamic Acid E GLU -121.162216762294 154.259282906367 None 129.0426 C5H7NO3 3 3.5 Leucine L LEU -88.7746142424315 136.934178238732 None 113.08407 C6H11NO -1.8 -3.8 Lysine K LYS -83.2747557423605 137.243938697216 None 128.09497 C6H12N2O 3 3.9 Arginine R ARG -144.741198844278 178.380066991449 None 156.10112 C6H12N4O 3 4.5 alanine A ALA -70.2540282818939 151.110300528011 None 71.03712 C3H5NO -0.5 -1.8 Aspartic Acid D ASP -62.001117883615 144.599965685379 None 115.02695 C4H5NO3 3 3.5 alanine A ALA -143.591653509001 132.61631086723 None 71.03712 C3H5NO -0.5 -1.8 alanine A ALA -80.1948548869809 140.806740110692 None 71.03712 C3H5NO -0.5 -1.8 Proline P PRO -71.6928344021193 151.795241127936 None 97.05277 C5H7NO 0.0 1.6 Threonine T THR -98.0960239747281 112.440813476013 None 101.04768 C4H7NO2 -0.4 0.7 Valine V VAL -100.434825927049 136.404782278965 None 99.06842 C5H9NO -1.5 -4.2 Serine S SER -141.804862302803 135.937017545351 None 87.03203 C3H5NO2 0.3 0.8 Isoleucine I ILE -119.593315037101 144.725131797291 None 113.08407 C6H11NO -1.8 -4.5 Phenylalanine F PHE -132.969275606006 129.837707062295 None 147.06842 C9H9NO -2.5 -2.8 Proline P PRO -65.4958012314696 162.767290604679 None 97.05277 C5H7NO 0.0 1.6 Proline P PRO -52.9932633815147 141.029660805471 None 97.05277 C5H7NO 0.0 1.6 Serine S SER -80.8333282668153 152.481509976851 None 87.03203 C3H5NO2 0.3 0.8 Serine S SER -55.2729813910468 -38.8756545758223 bI 87.03203 C3H5NO2 0.3 0.8 Glutamic Acid E GLU -54.8508663320264 -51.9685407552823 None 129.0426 C5H7NO3 3 3.5 Glutamine Q GLN -65.8765897399619 -32.9973469279098 bI 128.05858 C5H8N2O2 0.2 3.5 Leucine L LEU -68.7897357758476 -32.5817878286283 bI 113.08407 C6H11NO -1.8 -3.8 Threonine T THR -69.1568366264135 -8.85842990012872 None 101.04768 C4H7NO2 -0.4 0.7 Serine S SER -112.631221179898 13.2197677361158 None 87.03203 C3H5NO2 0.3 0.8 Glycine G GLY 80.1557722935045 4.79359130220624 bII 57.02147 C2H3NO 0.0 0.4 Glycine G GLY -117.170114640147 165.752338505386 None 57.02147 C2H3NO 0.0 0.4 alanine A ALA -148.693414377543 106.455902235504 None 71.03712 C3H5NO -0.5 -1.8 Serine S SER -108.97141600606 129.943479789432 None 87.03203 C3H5NO2 0.3 0.8 Valine V VAL -109.747149110987 117.698739858625 None 99.06842 C5H9NO -1.5 -4.2 Valine V VAL -112.112206635312 143.332091217631 None 99.06842 C5H9NO -1.5 -4.2 Cysteine C CYS -129.610744531418 129.693450629671 None 103.00919 C3H5NOS -1 -2.5 Phenylalanine F PHE -107.105765488007 136.915130673373 None 147.06842 C9H9NO -2.5 -2.8 Leucine L LEU -126.492304224915 90.8118537896777 None 113.08407 C6H11NO -1.8 -3.8 Asparagine N ASN -100.668214623885 150.127757557578 None 114.04293 C4H6N2O2 0.2 3.5 Asparagine N ASN 47.9715936619827 63.0597803832444 lf 114.04293 C4H6N2O2 0.2 3.5 Phenylalanine F PHE -119.996475619514 166.717374197818 None 147.06842 C9H9NO -2.5 -2.8 Tyrosine Y TYR -163.56054572507 138.332622877111 None 163.06333 C9H9NO2 -2.3 1.3 Proline P PRO -73.4817129451131 178.747502095093 None 97.05277 C5H7NO 0.0 1.6 Lysine K LYS -60.6008596819295 -37.7450523169762 bI 128.09497 C6H12N2O 3 3.9 Aspartic Acid D ASP -53.4600998187273 120.761948449353 bII 115.02695 C4H5NO3 3 3.5 Isoleucine I ILE -159.800535277053 154.20633677683 None 113.08407 C6H11NO -1.8 -4.5 Asparagine N ASN -132.163734082148 135.810266083213 None 114.04293 C4H6N2O2 0.2 3.5 Valine V VAL -116.776736256199 137.883548608117 None 99.06842 C5H9NO -1.5 -4.2 Lysine K LYS -133.01427815533 138.522020517666 None 128.09497 C6H12N2O 3 3.9 Tryptophan W TRP -108.986971372761 144.46853087303 None 186.07932 C11H10N2O -3.4 0.9 Lysine K LYS -134.967351589785 131.707195276102 None 128.09497 C6H12N2O 3 3.9 Isoleucine I ILE -116.082450317603 119.411393213163 None 113.08407 C6H11NO -1.8 -4.5 Aspartic Acid D ASP 50.0652370337332 42.3783453719904 lf 115.02695 C4H5NO3 3 3.5 Glycine G GLY 77.0216453031014 9.2119213577201 bII 57.02147 C2H3NO 0.0 0.4 Serine S SER -114.716643658742 132.934505214273 None 87.03203 C3H5NO2 0.3 0.8 Glutamic Acid E GLU -55.9191112347785 139.434278373169 bII 129.0426 C5H7NO3 3 3.5 Arginine R ARG -135.905307941796 127.540591005928 None 156.10112 C6H12N4O 3 4.5 Glutamine Q GLN -130.742173814238 -11.4461823183844 None 128.05858 C5H8N2O2 0.2 3.5 Asparagine N ASN -87.4798710993578 144.440614058244 None 114.04293 C4H6N2O2 0.2 3.5 Glycine G GLY 89.3304136709677 -9.59565788793677 bII 57.02147 C2H3NO 0.0 0.4 Valine V VAL -95.1778452870893 137.44728696718 None 99.06842 C5H9NO -1.5 -4.2 Leucine L LEU -123.774869779806 131.954579894001 None 113.08407 C6H11NO -1.8 -3.8 Asparagine N ASN -111.957872780383 140.213687508792 None 114.04293 C4H6N2O2 0.2 3.5 Serine S SER -135.142420509405 134.713993153482 None 87.03203 C3H5NO2 0.3 0.8 alanine A ALA -123.124958817327 142.123459123623 None 71.03712 C3H5NO -0.5 -1.8 Threonine T THR -87.035019630946 158.538454596492 None 101.04768 C4H7NO2 -0.4 0.7 Aspartic Acid D ASP -73.5041358667291 160.002061776489 None 115.02695 C4H5NO3 3 3.5 Glutamine Q GLN -52.5335243628099 123.199146067134 bII 128.05858 C5H8N2O2 0.2 3.5 Aspartic Acid D ASP -53.7846358680239 141.9743166775 None 115.02695 C4H5NO3 3 3.5 Serine S SER -83.1805821244943 -15.2226206482362 None 87.03203 C3H5NO2 0.3 0.8 Lysine K LYS -98.712683502572 -42.2377941944271 None 128.09497 C6H12N2O 3 3.9 Aspartic Acid D ASP -119.831812462199 7.44700841080942 None 115.02695 C4H5NO3 3 3.5 Serine S SER 54.9067658835057 18.7637906512195 lf 87.03203 C3H5NO2 0.3 0.8 Threonine T THR -94.9890586168139 175.423766281731 None 101.04768 C4H7NO2 -0.4 0.7 Tyrosine Y TYR -123.643509717633 157.871936369891 None 163.06333 C9H9NO2 -2.3 1.3 Serine S SER -141.706416895413 158.001771810253 None 87.03203 C3H5NO2 0.3 0.8 Methionine M MET -152.93382780717 148.617504943474 None 131.04049 C5H9NOS -1.3 -1.9 Serine S SER -120.208458794802 144.043370783457 None 87.03203 C3H5NO2 0.3 0.8 Serine S SER -133.453200270998 123.720201280239 None 87.03203 C3H5NO2 0.3 0.8 Threonine T THR -131.38558140911 131.039895137352 None 101.04768 C4H7NO2 -0.4 0.7 Leucine L LEU -98.0574308577727 119.134849898709 None 113.08407 C6H11NO -1.8 -3.8 Threonine T THR -111.509301622193 121.675661165578 None 101.04768 C4H7NO2 -0.4 0.7 Leucine L LEU -129.443264301995 179.062879768831 None 113.08407 C6H11NO -1.8 -3.8 Threonine T THR -91.2953342550385 161.147292505514 None 101