diff --git a/scripts/aa_index_scripts/3pl1.pdb b/scripts/aa_index_scripts/3pl1.pdb deleted file mode 100644 index 8471b9d..0000000 --- a/scripts/aa_index_scripts/3pl1.pdb +++ /dev/null @@ -1,1940 +0,0 @@ -HEADER HYDROLASE 12-NOV-10 3PL1 -TITLE DETERMINATION OF THE CRYSTAL STRUCTURE OF THE PYRAZINAMIDASE FROM -TITLE 2 M.TUBERCULOSIS : A STRUCTURE-FUNCTION ANALYSIS FOR PREDICTION -TITLE 3 RESISTANCE TO PYRAZINAMIDE. -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: PYRAZINAMIDASE/NICOTINAMIDASE PNCA (PZASE); -COMPND 3 CHAIN: A; -COMPND 4 SYNONYM: PYRAZINAMIDASE, PYRAZINAMIDASE/NICOTINAMIDASE; -COMPND 5 EC: 3.5.1.19; -COMPND 6 ENGINEERED: YES -SOURCE MOL_ID: 1; -SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; -SOURCE 3 ORGANISM_TAXID: 83332; -SOURCE 4 STRAIN: H37RV; -SOURCE 5 GENE: MT2103, PNCA, RV2043C; -SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; -SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; -SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; -SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; -SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET29 -KEYWDS ROSSMANN FOLD, NICOTINAMIDASE-PYRAZINAMIDASE, RESISTANCE TO -KEYWDS 2 PYRAZINAMIDE, HYDROLASE -EXPDTA X-RAY DIFFRACTION -AUTHOR S.PETRELLA,N.GELUS-ZIENTAL,C.MAYER,W.SOUGAKOFF -REVDAT 3 12-NOV-14 3PL1 1 KEYWDS -REVDAT 2 16-FEB-11 3PL1 1 JRNL -REVDAT 1 12-JAN-11 3PL1 0 -SPRSDE 12-JAN-11 3PL1 3GBC -JRNL AUTH S.PETRELLA,N.GELUS-ZIENTAL,A.MAUDRY,C.LAURANS,R.BOUDJELLOUL, -JRNL AUTH 2 W.SOUGAKOFF -JRNL TITL CRYSTAL STRUCTURE OF THE PYRAZINAMIDASE OF MYCOBACTERIUM -JRNL TITL 2 TUBERCULOSIS: INSIGHTS INTO NATURAL AND ACQUIRED RESISTANCE -JRNL TITL 3 TO PYRAZINAMIDE. -JRNL REF PLOS ONE V. 6 15785 2011 -JRNL REFN ESSN 1932-6203 -JRNL PMID 21283666 -JRNL DOI 10.1371/JOURNAL.PONE.0015785 -REMARK 2 -REMARK 2 RESOLUTION. 2.20 ANGSTROMS. -REMARK 3 -REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : REFMAC 5.2.0019 -REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON -REMARK 3 -REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD -REMARK 3 -REMARK 3 DATA USED IN REFINEMENT. -REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20 -REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 42.03 -REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL -REMARK 3 COMPLETENESS FOR RANGE (%) : 100.0 -REMARK 3 NUMBER OF REFLECTIONS : 10463 -REMARK 3 -REMARK 3 FIT TO DATA USED IN REFINEMENT. -REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT -REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM -REMARK 3 R VALUE (WORKING + TEST SET) : 0.197 -REMARK 3 R VALUE (WORKING SET) : 0.195 -REMARK 3 FREE R VALUE : 0.240 -REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 -REMARK 3 FREE R VALUE TEST SET COUNT : 551 -REMARK 3 -REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. -REMARK 3 TOTAL NUMBER OF BINS USED : 20 -REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.20 -REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.26 -REMARK 3 REFLECTION IN BIN (WORKING SET) : 681 -REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 100.00 -REMARK 3 BIN R VALUE (WORKING SET) : 0.2970 -REMARK 3 BIN FREE R VALUE SET COUNT : 36 -REMARK 3 BIN FREE R VALUE : 0.3900 -REMARK 3 -REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. -REMARK 3 PROTEIN ATOMS : 1372 -REMARK 3 NUCLEIC ACID ATOMS : 0 -REMARK 3 HETEROGEN ATOMS : 1 -REMARK 3 SOLVENT ATOMS : 44 -REMARK 3 -REMARK 3 B VALUES. -REMARK 3 FROM WILSON PLOT (A**2) : NULL -REMARK 3 MEAN B VALUE (OVERALL, A**2) : 45.08 -REMARK 3 OVERALL ANISOTROPIC B VALUE. -REMARK 3 B11 (A**2) : 0.25000 -REMARK 3 B22 (A**2) : 0.25000 -REMARK 3 B33 (A**2) : -0.37000 -REMARK 3 B12 (A**2) : 0.12000 -REMARK 3 B13 (A**2) : 0.00000 -REMARK 3 B23 (A**2) : 0.00000 -REMARK 3 -REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. -REMARK 3 ESU BASED ON R VALUE (A): 0.237 -REMARK 3 ESU BASED ON FREE R VALUE (A): 0.198 -REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.159 -REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 12.779 -REMARK 3 -REMARK 3 CORRELATION COEFFICIENTS. -REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.956 -REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.937 -REMARK 3 -REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT -REMARK 3 BOND LENGTHS REFINED ATOMS (A): 1401 ; 0.026 ; 0.021 -REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL -REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1915 ; 2.118 ; 1.936 -REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL -REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 184 ; 9.182 ; 5.000 -REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 63 ;32.041 ;24.127 -REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 195 ;15.885 ;15.000 -REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 8 ;24.402 ;15.000 -REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 221 ; 0.160 ; 0.200 -REMARK 3 GENERAL PLANES REFINED ATOMS (A): 1092 ; 0.009 ; 0.020 -REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL -REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 546 ; 0.251 ; 0.200 -REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL -REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 934 ; 0.310 ; 0.200 -REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL -REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 62 ; 0.199 ; 0.200 -REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL -REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL -REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL -REMARK 3 SYMMETRY VDW REFINED ATOMS (A): 17 ; 0.150 ; 0.200 -REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL -REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 2 ; 0.310 ; 0.200 -REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL -REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL -REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL -REMARK 3 -REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT -REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 947 ; 1.383 ; 1.500 -REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL -REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 1463 ; 2.235 ; 2.000 -REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL -REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 526 ; 3.829 ; 3.000 -REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL -REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 452 ; 5.698 ; 4.500 -REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL -REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL -REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL -REMARK 3 -REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT -REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL -REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL -REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL -REMARK 3 -REMARK 3 NCS RESTRAINTS STATISTICS -REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL -REMARK 3 -REMARK 3 TLS DETAILS -REMARK 3 NUMBER OF TLS GROUPS : 1 -REMARK 3 -REMARK 3 TLS GROUP : 1 -REMARK 3 NUMBER OF COMPONENTS GROUP : 1 -REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI -REMARK 3 RESIDUE RANGE : A 1 A 185 -REMARK 3 ORIGIN FOR THE GROUP (A): 2.7725 -29.1249 2.1104 -REMARK 3 T TENSOR -REMARK 3 T11: 0.0582 T22: 0.0996 -REMARK 3 T33: 0.0514 T12: -0.0244 -REMARK 3 T13: -0.0447 T23: 0.0335 -REMARK 3 L TENSOR -REMARK 3 L11: 2.1029 L22: 2.2849 -REMARK 3 L33: 1.5830 L12: -0.2108 -REMARK 3 L13: 0.8936 L23: -0.3360 -REMARK 3 S TENSOR -REMARK 3 S11: -0.0742 S12: -0.1081 S13: -0.0122 -REMARK 3 S21: 0.0333 S22: 0.1912 S23: 0.0971 -REMARK 3 S31: -0.0290 S32: -0.1780 S33: -0.1170 -REMARK 3 -REMARK 3 BULK SOLVENT MODELLING. -REMARK 3 METHOD USED : MASK -REMARK 3 PARAMETERS FOR MASK CALCULATION -REMARK 3 VDW PROBE RADIUS : 1.20 -REMARK 3 ION PROBE RADIUS : 0.80 -REMARK 3 SHRINKAGE RADIUS : 0.80 -REMARK 3 -REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING -REMARK 3 POSITIONS -REMARK 4 -REMARK 4 3PL1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 -REMARK 100 -REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 24-NOV-10. -REMARK 100 THE RCSB ID CODE IS RCSB062502. -REMARK 200 -REMARK 200 EXPERIMENTAL DETAILS -REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION -REMARK 200 DATE OF DATA COLLECTION : 15-FEB-08 -REMARK 200 TEMPERATURE (KELVIN) : 273 -REMARK 200 PH : 6.6 -REMARK 200 NUMBER OF CRYSTALS USED : 1 -REMARK 200 -REMARK 200 SYNCHROTRON (Y/N) : Y -REMARK 200 RADIATION SOURCE : ESRF -REMARK 200 BEAMLINE : ID23-2 -REMARK 200 X-RAY GENERATOR MODEL : NULL -REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M -REMARK 200 WAVELENGTH OR RANGE (A) : 0.97 -REMARK 200 MONOCHROMATOR : SI 111 CHANNEL -REMARK 200 OPTICS : NULL -REMARK 200 -REMARK 200 DETECTOR TYPE : CCD -REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH -REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS -REMARK 200 DATA SCALING SOFTWARE : XSCALE -REMARK 200 -REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 11014 -REMARK 200 RESOLUTION RANGE HIGH (A) : 2.200 -REMARK 200 RESOLUTION RANGE LOW (A) : 42.300 -REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL -REMARK 200 -REMARK 200 OVERALL. -REMARK 200 COMPLETENESS FOR RANGE (%) : 92.9 -REMARK 200 DATA REDUNDANCY : 11.600 -REMARK 200 R MERGE (I) : NULL -REMARK 200 R SYM (I) : NULL -REMARK 200 FOR THE DATA SET : NULL -REMARK 200 -REMARK 200 IN THE HIGHEST RESOLUTION SHELL. -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20 -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.30 -REMARK 200 COMPLETENESS FOR SHELL (%) : 72.5 -REMARK 200 DATA REDUNDANCY IN SHELL : 11.50 -REMARK 200 R MERGE FOR SHELL (I) : NULL -REMARK 200 R SYM FOR SHELL (I) : 0.49800 -REMARK 200 FOR SHELL : 3.400 -REMARK 200 -REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH -REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT -REMARK 200 SOFTWARE USED: PHASER -REMARK 200 STARTING MODEL: 1IM5 -REMARK 200 -REMARK 200 REMARK: NULL -REMARK 280 -REMARK 280 CRYSTAL -REMARK 280 SOLVENT CONTENT, VS (%): 52.72 -REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.60 -REMARK 280 -REMARK 280 CRYSTALLIZATION CONDITIONS: 1.6M SULFATE DE MAGNESIUM, PH 6.6, -REMARK 280 VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298.0K -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY -REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 61 2 2 -REMARK 290 -REMARK 290 SYMOP SYMMETRY -REMARK 290 NNNMMM OPERATOR -REMARK 290 1555 X,Y,Z -REMARK 290 2555 -Y,X-Y,Z+1/3 -REMARK 290 3555 -X+Y,-X,Z+2/3 -REMARK 290 4555 -X,-Y,Z+1/2 -REMARK 290 5555 Y,-X+Y,Z+5/6 -REMARK 290 6555 X-Y,X,Z+1/6 -REMARK 290 7555 Y,X,-Z+1/3 -REMARK 290 8555 X-Y,-Y,-Z -REMARK 290 9555 -X,-X+Y,-Z+2/3 -REMARK 290 10555 -Y,-X,-Z+5/6 -REMARK 290 11555 -X+Y,Y,-Z+1/2 -REMARK 290 12555 X,X-Y,-Z+1/6 -REMARK 290 -REMARK 290 WHERE NNN -> OPERATOR NUMBER -REMARK 290 MMM -> TRANSLATION VECTOR -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS -REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM -REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY -REMARK 290 RELATED MOLECULES. -REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000 -REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 -REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 33.33333 -REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 -REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 -REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 66.66667 -REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 50.00000 -REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000 -REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000 -REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 83.33333 -REMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000 -REMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000 -REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 16.66667 -REMARK 290 SMTRY1 7 -0.500000 0.866025 0.000000 0.00000 -REMARK 290 SMTRY2 7 0.866025 0.500000 0.000000 0.00000 -REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 33.33333 -REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 -REMARK 290 SMTRY1 9 -0.500000 -0.866025 0.000000 0.00000 -REMARK 290 SMTRY2 9 -0.866025 0.500000 0.000000 0.00000 -REMARK 290 SMTRY3 9 0.000000 0.000000 -1.000000 66.66667 -REMARK 290 SMTRY1 10 0.500000 -0.866025 0.000000 0.00000 -REMARK 290 SMTRY2 10 -0.866025 -0.500000 0.000000 0.00000 -REMARK 290 SMTRY3 10 0.000000 0.000000 -1.000000 83.33333 -REMARK 290 SMTRY1 11 -1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 11 0.000000 1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 11 0.000000 0.000000 -1.000000 50.00000 -REMARK 290 SMTRY1 12 0.500000 0.866025 0.000000 0.00000 -REMARK 290 SMTRY2 12 0.866025 -0.500000 0.000000 0.00000 -REMARK 290 SMTRY3 12 0.000000 0.000000 -1.000000 16.66667 -REMARK 290 -REMARK 290 REMARK: NULL -REMARK 300 -REMARK 300 BIOMOLECULE: 1 -REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM -REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN -REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON -REMARK 300 BURIED SURFACE AREA. -REMARK 350 -REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN -REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE -REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS -REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND -REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. -REMARK 350 -REMARK 350 BIOMOLECULE: 1 -REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC -REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC -REMARK 350 SOFTWARE USED: PISA -REMARK 350 APPLY THE FOLLOWING TO CHAINS: A -REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 465 -REMARK 465 MISSING RESIDUES -REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE -REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN -REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) -REMARK 465 -REMARK 465 M RES C SSSEQI -REMARK 465 SER A 186 -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT -REMARK 500 -REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. -REMARK 500 -REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE -REMARK 500 O HOH A 226 O HOH A 227 2.11 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS -REMARK 500 -REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES -REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE -REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN -REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) -REMARK 500 -REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 -REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 -REMARK 500 -REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION -REMARK 500 GLU A 107 CG GLU A 107 CD 0.106 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: COVALENT BOND ANGLES -REMARK 500 -REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES -REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE -REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN -REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) -REMARK 500 -REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 -REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 -REMARK 500 -REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 -REMARK 500 ASP A 8 CB - CG - OD1 ANGL. DEV. = 6.3 DEGREES -REMARK 500 LEU A 85 CB - CG - CD2 ANGL. DEV. = 10.8 DEGREES -REMARK 500 ARG A 121 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES -REMARK 500 ASP A 136 CB - CG - OD1 ANGL. DEV. = 5.4 DEGREES -REMARK 500 ARG A 140 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: TORSION ANGLES -REMARK 500 -REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: -REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) -REMARK 500 -REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- -REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 -REMARK 500 -REMARK 500 M RES CSSEQI PSI PHI -REMARK 500 ASP A 33 -34.50 68.60 -REMARK 500 TYR A 34 -179.50 -69.80 -REMARK 500 LEU A 35 -49.91 72.27 -REMARK 500 GLU A 37 -92.08 -90.90 -REMARK 500 ALA A 39 -174.92 99.10 -REMARK 500 ASP A 40 35.69 77.27 -REMARK 500 TYR A 64 25.98 49.00 -REMARK 500 SER A 65 -50.73 -128.06 -REMARK 500 SER A 84 -171.14 -65.49 -REMARK 500 LEU A 85 80.30 77.31 -REMARK 500 HIS A 137 -97.42 -126.95 -REMARK 500 SER A 179 19.20 81.46 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS -REMARK 500 -REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH -REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED -REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND -REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. -REMARK 500 MODEL OMEGA -REMARK 500 ASP A 33 TYR A 34 136.00 -REMARK 500 GLU A 37 ALA A 38 147.24 -REMARK 500 GLY A 113 THR A 114 -141.47 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: CHIRAL CENTERS -REMARK 500 -REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL -REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY -REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR -REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE -REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN -REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) -REMARK 500 -REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS -REMARK 500 ASP A 33 23.0 L L OUTSIDE RANGE -REMARK 500 ALA A 39 24.8 L L OUTSIDE RANGE -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 620 -REMARK 620 METAL COORDINATION -REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 FE2 A 188 FE -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 ASP A 49 OD2 -REMARK 620 2 HIS A 71 NE2 90.4 -REMARK 620 3 HOH A 221 O 85.5 172.1 -REMARK 620 4 HIS A 51 NE2 94.7 103.3 83.8 -REMARK 620 5 HIS A 57 NE2 174.4 95.0 88.9 85.8 -REMARK 620 N 1 2 3 4 -REMARK 800 -REMARK 800 SITE -REMARK 800 SITE_IDENTIFIER: AC1 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FE2 A 188 -DBREF 3PL1 A 1 186 UNP Q50575 Q50575_MYCTU 1 186 -SEQRES 1 A 186 MET ARG ALA LEU ILE ILE VAL ASP VAL GLN ASN ASP PHE -SEQRES 2 A 186 CYS GLU GLY GLY SER LEU ALA VAL THR GLY GLY ALA ALA -SEQRES 3 A 186 LEU ALA ARG ALA ILE SER ASP TYR LEU ALA GLU ALA ALA -SEQRES 4 A 186 ASP TYR HIS HIS VAL VAL ALA THR LYS ASP PHE HIS ILE -SEQRES 5 A 186 ASP PRO GLY ASP HIS PHE SER GLY THR PRO ASP TYR SER -SEQRES 6 A 186 SER SER TRP PRO PRO HIS CYS VAL SER GLY THR PRO GLY -SEQRES 7 A 186 ALA ASP PHE HIS PRO SER LEU ASP THR SER ALA ILE GLU -SEQRES 8 A 186 ALA VAL PHE TYR LYS GLY ALA TYR THR GLY ALA TYR SER -SEQRES 9 A 186 GLY PHE GLU GLY VAL ASP GLU ASN GLY THR PRO LEU LEU -SEQRES 10 A 186 ASN TRP LEU ARG GLN ARG GLY VAL ASP GLU VAL ASP VAL -SEQRES 11 A 186 VAL GLY ILE ALA THR ASP HIS CYS VAL ARG GLN THR ALA -SEQRES 12 A 186 GLU ASP ALA VAL ARG ASN GLY LEU ALA THR ARG VAL LEU -SEQRES 13 A 186 VAL ASP LEU THR ALA GLY VAL SER ALA ASP THR THR VAL -SEQRES 14 A 186 ALA ALA LEU GLU GLU MET ARG THR ALA SER VAL GLU LEU -SEQRES 15 A 186 VAL CYS SER SER -HET FE2 A 188 1 -HETNAM FE2 FE (II) ION -FORMUL 2 FE2 FE 2+ -FORMUL 3 HOH *44(H2 O) -HELIX 1 1 GLN A 10 CYS A 14 5 5 -HELIX 2 2 GLY A 23 SER A 32 1 10 -HELIX 3 3 PRO A 54 PHE A 58 5 5 -HELIX 4 4 THR A 76 ASP A 80 5 5 -HELIX 5 5 SER A 104 GLY A 108 5 5 -HELIX 6 6 PRO A 115 GLN A 122 1 8 -HELIX 7 7 HIS A 137 ASN A 149 1 13 -HELIX 8 8 SER A 164 ALA A 178 1 15 -SHEET 1 A 6 ALA A 92 LYS A 96 0 -SHEET 2 A 6 HIS A 43 ASP A 49 1 N ALA A 46 O PHE A 94 -SHEET 3 A 6 ARG A 2 VAL A 7 1 N ILE A 6 O VAL A 45 -SHEET 4 A 6 GLU A 127 ILE A 133 1 O VAL A 131 N VAL A 7 -SHEET 5 A 6 ALA A 152 ALA A 161 1 O ALA A 152 N VAL A 128 -SHEET 6 A 6 GLU A 181 VAL A 183 1 O VAL A 183 N VAL A 155 -LINK OD2 ASP A 49 FE FE2 A 188 1555 1555 2.15 -LINK NE2 HIS A 71 FE FE2 A 188 1555 1555 2.23 -LINK FE FE2 A 188 O HOH A 221 1555 1555 2.26 -LINK NE2 HIS A 51 FE FE2 A 188 1555 1555 2.30 -LINK NE2 HIS A 57 FE FE2 A 188 1555 1555 2.33 -CISPEP 1 ALA A 38 ALA A 39 0 -24.05 -CISPEP 2 ILE A 133 ALA A 134 0 -10.64 -SITE 1 AC1 6 ASP A 49 HIS A 51 HIS A 57 HIS A 71 -SITE 2 AC1 6 HOH A 220 HOH A 221 -CRYST1 84.100 84.100 100.000 90.00 90.00 120.00 P 61 2 2 12 -ORIGX1 1.000000 0.000000 0.000000 0.00000 -ORIGX2 0.000000 1.000000 0.000000 0.00000 -ORIGX3 0.000000 0.000000 1.000000 0.00000 -SCALE1 0.011891 0.006865 0.000000 0.00000 -SCALE2 0.000000 0.013730 0.000000 0.00000 -SCALE3 0.000000 0.000000 0.010000 0.00000 -ATOM 1 N MET A 1 -7.623 -41.224 14.046 1.00 61.81 N -ATOM 2 CA MET A 1 -7.776 -41.829 12.689 1.00 59.72 C -ATOM 3 C MET A 1 -7.657 -40.906 11.435 1.00 57.42 C -ATOM 4 O MET A 1 -7.135 -41.375 10.431 1.00 55.20 O -ATOM 5 CB MET A 1 -9.002 -42.713 12.600 1.00 63.60 C -ATOM 6 CG MET A 1 -9.394 -43.238 11.154 1.00 66.10 C -ATOM 7 SD MET A 1 -8.212 -44.487 10.455 1.00 84.06 S -ATOM 8 CE MET A 1 -8.367 -45.899 11.663 1.00 80.66 C -ATOM 9 N ARG A 2 -8.111 -39.649 11.478 1.00 56.15 N -ATOM 10 CA ARG A 2 -7.953 -38.714 10.334 1.00 53.99 C -ATOM 11 C ARG A 2 -7.108 -37.511 10.711 1.00 50.48 C -ATOM 12 O ARG A 2 -7.277 -36.945 11.771 1.00 51.67 O -ATOM 13 CB ARG A 2 -9.288 -38.240 9.714 1.00 54.59 C -ATOM 14 CG ARG A 2 -9.061 -37.471 8.341 1.00 54.58 C -ATOM 15 CD ARG A 2 -10.342 -36.805 7.769 1.00 58.17 C -ATOM 16 NE ARG A 2 -11.216 -37.775 7.070 1.00 65.79 N -ATOM 17 CZ ARG A 2 -10.991 -38.230 5.823 1.00 67.21 C -ATOM 18 NH1 ARG A 2 -9.920 -37.802 5.120 1.00 67.87 N -ATOM 19 NH2 ARG A 2 -11.814 -39.130 5.270 1.00 67.68 N -ATOM 20 N ALA A 3 -6.155 -37.136 9.872 1.00 46.02 N -ATOM 21 CA ALA A 3 -5.334 -35.925 10.175 1.00 43.31 C -ATOM 22 C ALA A 3 -5.379 -34.987 8.991 1.00 40.16 C -ATOM 23 O ALA A 3 -5.531 -35.442 7.852 1.00 39.01 O -ATOM 24 CB ALA A 3 -3.853 -36.283 10.460 1.00 40.58 C -ATOM 25 N LEU A 4 -5.186 -33.702 9.259 1.00 39.11 N -ATOM 26 CA LEU A 4 -5.009 -32.700 8.189 1.00 37.55 C -ATOM 27 C LEU A 4 -3.515 -32.354 8.104 1.00 36.33 C -ATOM 28 O LEU A 4 -2.921 -32.144 9.166 1.00 36.56 O -ATOM 29 CB LEU A 4 -5.823 -31.439 8.536 1.00 37.79 C -ATOM 30 CG LEU A 4 -5.634 -30.195 7.643 1.00 39.26 C -ATOM 31 CD1 LEU A 4 -6.102 -30.542 6.201 1.00 38.14 C -ATOM 32 CD2 LEU A 4 -6.419 -29.010 8.172 1.00 36.49 C -ATOM 33 N ILE A 5 -2.919 -32.338 6.894 1.00 34.31 N -ATOM 34 CA ILE A 5 -1.470 -32.005 6.675 1.00 33.88 C -ATOM 35 C ILE A 5 -1.433 -30.689 5.890 1.00 32.52 C -ATOM 36 O ILE A 5 -1.858 -30.649 4.740 1.00 30.70 O -ATOM 37 CB ILE A 5 -0.646 -33.003 5.714 1.00 34.70 C -ATOM 38 CG1 ILE A 5 -0.771 -34.542 6.007 1.00 35.39 C -ATOM 39 CG2 ILE A 5 0.882 -32.604 5.590 1.00 31.81 C -ATOM 40 CD1 ILE A 5 -0.358 -34.837 7.327 1.00 38.22 C -ATOM 41 N ILE A 6 -0.964 -29.611 6.519 1.00 33.23 N -ATOM 42 CA ILE A 6 -0.835 -28.276 5.860 1.00 31.46 C -ATOM 43 C ILE A 6 0.568 -28.102 5.238 1.00 31.13 C -ATOM 44 O ILE A 6 1.582 -27.949 5.956 1.00 28.91 O -ATOM 45 CB ILE A 6 -1.045 -27.169 6.888 1.00 34.33 C -ATOM 46 CG1 ILE A 6 -2.357 -27.422 7.714 1.00 34.21 C -ATOM 47 CG2 ILE A 6 -0.926 -25.776 6.207 1.00 32.45 C -ATOM 48 CD1 ILE A 6 -2.593 -26.444 8.902 1.00 33.52 C -ATOM 49 N VAL A 7 0.629 -28.055 3.897 1.00 29.60 N -ATOM 50 CA VAL A 7 1.904 -28.090 3.208 1.00 28.85 C -ATOM 51 C VAL A 7 2.499 -26.705 2.818 1.00 27.57 C -ATOM 52 O VAL A 7 1.805 -25.930 2.104 1.00 28.31 O -ATOM 53 CB VAL A 7 1.758 -28.972 1.935 1.00 29.34 C -ATOM 54 CG1 VAL A 7 3.035 -28.883 1.040 1.00 25.57 C -ATOM 55 CG2 VAL A 7 1.425 -30.443 2.315 1.00 28.36 C -ATOM 56 N ASP A 8 3.686 -26.387 3.348 0.46 24.55 N -ATOM 57 CA ASP A 8 4.543 -25.293 2.905 0.46 22.65 C -ATOM 58 C ASP A 8 3.866 -23.924 2.773 0.46 24.74 C -ATOM 59 O ASP A 8 4.094 -23.197 1.835 0.46 22.99 O -ATOM 60 CB ASP A 8 5.231 -25.657 1.603 0.46 21.63 C -ATOM 61 CG ASP A 8 6.237 -26.819 1.726 0.46 20.50 C -ATOM 62 OD1 ASP A 8 6.347 -27.567 2.736 0.46 20.36 O -ATOM 63 OD2 ASP A 8 6.997 -26.972 0.767 0.46 23.25 O -ATOM 64 N VAL A 9 3.078 -23.549 3.772 1.00 29.11 N -ATOM 65 CA VAL A 9 2.358 -22.288 3.787 1.00 31.15 C -ATOM 66 C VAL A 9 3.251 -21.250 4.420 1.00 33.30 C -ATOM 67 O VAL A 9 2.962 -20.819 5.522 1.00 35.10 O -ATOM 68 CB VAL A 9 1.014 -22.354 4.523 1.00 32.48 C -ATOM 69 CG1 VAL A 9 0.234 -20.986 4.349 1.00 32.65 C -ATOM 70 CG2 VAL A 9 0.146 -23.483 3.915 1.00 29.23 C -ATOM 71 N GLN A 10 4.278 -20.832 3.651 1.00 32.87 N -ATOM 72 CA GLN A 10 5.463 -20.102 4.120 1.00 33.87 C -ATOM 73 C GLN A 10 5.597 -18.810 3.359 1.00 35.36 C -ATOM 74 O GLN A 10 5.146 -18.762 2.165 1.00 34.38 O -ATOM 75 CB GLN A 10 6.715 -20.960 3.845 1.00 32.23 C -ATOM 76 CG GLN A 10 6.857 -22.017 4.907 1.00 32.42 C -ATOM 77 CD GLN A 10 7.865 -23.004 4.573 1.00 37.05 C -ATOM 78 OE1 GLN A 10 7.613 -23.923 3.737 1.00 30.25 O -ATOM 79 NE2 GLN A 10 9.053 -22.899 5.253 1.00 33.44 N -ATOM 80 N ASN A 11 6.237 -17.804 3.990 1.00 34.32 N -ATOM 81 CA ASN A 11 6.529 -16.522 3.317 1.00 35.09 C -ATOM 82 C ASN A 11 7.135 -16.559 1.864 1.00 35.11 C -ATOM 83 O ASN A 11 6.674 -15.812 0.941 1.00 34.58 O -ATOM 84 CB ASN A 11 7.349 -15.553 4.251 1.00 37.27 C -ATOM 85 CG ASN A 11 6.500 -15.041 5.474 1.00 37.64 C -ATOM 86 OD1 ASN A 11 5.328 -14.745 5.335 1.00 37.83 O -ATOM 87 ND2 ASN A 11 7.103 -14.961 6.640 1.00 37.11 N -ATOM 88 N ASP A 12 8.165 -17.371 1.649 1.00 32.76 N -ATOM 89 CA ASP A 12 8.780 -17.396 0.344 1.00 34.05 C -ATOM 90 C ASP A 12 7.853 -17.914 -0.826 1.00 34.84 C -ATOM 91 O ASP A 12 8.154 -17.678 -2.015 1.00 34.58 O -ATOM 92 CB ASP A 12 10.110 -18.136 0.398 1.00 33.90 C -ATOM 93 CG ASP A 12 11.310 -17.176 0.626 1.00 38.03 C -ATOM 94 OD1 ASP A 12 11.244 -15.993 0.198 1.00 41.41 O -ATOM 95 OD2 ASP A 12 12.297 -17.614 1.256 1.00 40.56 O -ATOM 96 N PHE A 13 6.769 -18.596 -0.470 1.00 33.99 N -ATOM 97 CA PHE A 13 5.791 -19.144 -1.408 1.00 35.39 C -ATOM 98 C PHE A 13 4.513 -18.262 -1.515 1.00 38.03 C -ATOM 99 O PHE A 13 3.590 -18.609 -2.253 1.00 38.18 O -ATOM 100 CB PHE A 13 5.413 -20.611 -1.009 1.00 36.16 C -ATOM 101 CG PHE A 13 6.584 -21.575 -0.940 1.00 34.47 C -ATOM 102 CD1 PHE A 13 7.516 -21.648 -1.980 1.00 37.54 C -ATOM 103 CD2 PHE A 13 6.748 -22.414 0.141 1.00 37.64 C -ATOM 104 CE1 PHE A 13 8.637 -22.559 -1.904 1.00 41.70 C -ATOM 105 CE2 PHE A 13 7.884 -23.324 0.231 1.00 36.05 C -ATOM 106 CZ PHE A 13 8.786 -23.406 -0.820 1.00 35.00 C -ATOM 107 N CYS A 14 4.473 -17.115 -0.821 1.00 39.82 N -ATOM 108 CA CYS A 14 3.397 -16.148 -0.951 1.00 41.42 C -ATOM 109 C CYS A 14 3.883 -14.845 -1.593 1.00 42.33 C -ATOM 110 O CYS A 14 5.069 -14.677 -1.785 1.00 40.53 O -ATOM 111 CB CYS A 14 2.772 -15.873 0.428 1.00 42.66 C -ATOM 112 SG CYS A 14 2.137 -17.449 1.207 1.00 44.32 S -ATOM 113 N GLU A 15 2.936 -13.949 -1.915 1.00 43.52 N -ATOM 114 CA GLU A 15 3.173 -12.608 -2.524 1.00 45.63 C -ATOM 115 C GLU A 15 4.322 -11.859 -1.836 1.00 46.81 C -ATOM 116 O GLU A 15 4.307 -11.712 -0.598 1.00 46.03 O -ATOM 117 CB GLU A 15 1.870 -11.759 -2.496 1.00 45.36 C -ATOM 118 CG GLU A 15 0.777 -12.269 -3.570 1.00 49.33 C -ATOM 119 CD GLU A 15 -0.128 -13.514 -3.126 1.00 48.48 C -ATOM 120 OE1 GLU A 15 0.127 -14.216 -2.087 1.00 45.77 O -ATOM 121 OE2 GLU A 15 -1.144 -13.759 -3.833 1.00 46.31 O -ATOM 122 N GLY A 16 5.302 -11.360 -2.604 1.00 47.54 N -ATOM 123 CA GLY A 16 6.480 -10.742 -1.921 1.00 47.11 C -ATOM 124 C GLY A 16 7.628 -11.763 -1.777 1.00 46.72 C -ATOM 125 O GLY A 16 8.784 -11.356 -1.731 1.00 47.50 O -ATOM 126 N GLY A 17 7.346 -13.087 -1.779 1.00 44.11 N -ATOM 127 CA GLY A 17 8.365 -14.074 -1.512 1.00 42.19 C -ATOM 128 C GLY A 17 9.250 -14.343 -2.694 1.00 43.17 C -ATOM 129 O GLY A 17 8.888 -14.005 -3.830 1.00 43.29 O -ATOM 130 N SER A 18 10.400 -14.981 -2.468 1.00 42.95 N -ATOM 131 CA SER A 18 11.290 -15.304 -3.618 1.00 44.14 C -ATOM 132 C SER A 18 10.679 -16.314 -4.627 1.00 43.24 C -ATOM 133 O SER A 18 10.996 -16.298 -5.843 1.00 43.27 O -ATOM 134 CB SER A 18 12.674 -15.793 -3.159 1.00 45.48 C -ATOM 135 OG SER A 18 12.603 -17.154 -2.710 1.00 43.60 O -ATOM 136 N LEU A 19 9.772 -17.152 -4.139 1.00 41.81 N -ATOM 137 CA LEU A 19 9.021 -18.073 -5.016 1.00 41.08 C -ATOM 138 C LEU A 19 7.482 -17.853 -4.924 1.00 40.11 C -ATOM 139 O LEU A 19 6.694 -18.828 -4.782 1.00 38.66 O -ATOM 140 CB LEU A 19 9.407 -19.504 -4.649 1.00 39.47 C -ATOM 141 CG LEU A 19 10.307 -20.300 -5.588 1.00 41.29 C -ATOM 142 CD1 LEU A 19 10.782 -19.583 -6.863 1.00 44.19 C -ATOM 143 CD2 LEU A 19 11.474 -21.029 -4.968 1.00 39.50 C -ATOM 144 N ALA A 20 7.087 -16.575 -4.902 1.00 40.10 N -ATOM 145 CA ALA A 20 5.653 -16.151 -4.802 1.00 40.27 C -ATOM 146 C ALA A 20 4.681 -16.977 -5.702 1.00 39.05 C -ATOM 147 O ALA A 20 4.930 -17.163 -6.877 1.00 40.44 O -ATOM 148 CB ALA A 20 5.523 -14.714 -5.070 1.00 39.88 C -ATOM 149 N VAL A 21 3.691 -17.595 -5.080 1.00 37.34 N -ATOM 150 CA VAL A 21 2.541 -18.233 -5.767 1.00 36.09 C -ATOM 151 C VAL A 21 1.346 -17.313 -5.553 1.00 37.09 C -ATOM 152 O VAL A 21 0.885 -17.185 -4.419 1.00 37.49 O -ATOM 153 CB VAL A 21 2.191 -19.655 -5.192 1.00 32.40 C -ATOM 154 CG1 VAL A 21 0.987 -20.274 -5.997 1.00 32.85 C -ATOM 155 CG2 VAL A 21 3.362 -20.551 -5.345 1.00 28.61 C -ATOM 156 N THR A 22 0.907 -16.611 -6.598 1.00 38.86 N -ATOM 157 CA THR A 22 -0.315 -15.751 -6.513 1.00 40.98 C -ATOM 158 C THR A 22 -1.482 -16.506 -5.826 1.00 40.73 C -ATOM 159 O THR A 22 -1.818 -17.599 -6.248 1.00 40.23 O -ATOM 160 CB THR A 22 -0.790 -15.244 -7.909 1.00 41.86 C -ATOM 161 OG1 THR A 22 0.168 -14.346 -8.489 1.00 42.97 O -ATOM 162 CG2 THR A 22 -2.104 -14.513 -7.802 1.00 43.38 C -ATOM 163 N GLY A 23 -2.118 -15.910 -4.804 1.00 40.96 N -ATOM 164 CA GLY A 23 -3.236 -16.558 -4.106 1.00 38.29 C -ATOM 165 C GLY A 23 -2.705 -17.180 -2.840 1.00 38.22 C -ATOM 166 O GLY A 23 -3.458 -17.664 -2.049 1.00 38.63 O -ATOM 167 N GLY A 24 -1.396 -17.121 -2.605 1.00 39.40 N -ATOM 168 CA GLY A 24 -0.781 -17.749 -1.372 1.00 38.88 C -ATOM 169 C GLY A 24 -1.248 -17.065 -0.085 1.00 39.32 C -ATOM 170 O GLY A 24 -1.730 -17.726 0.849 1.00 37.63 O -ATOM 171 N ALA A 25 -1.145 -15.727 -0.057 1.00 40.09 N -ATOM 172 CA ALA A 25 -1.573 -14.923 1.117 1.00 40.90 C -ATOM 173 C ALA A 25 -3.056 -15.197 1.452 1.00 41.95 C -ATOM 174 O ALA A 25 -3.395 -15.557 2.603 1.00 41.06 O -ATOM 175 CB ALA A 25 -1.346 -13.357 0.817 1.00 41.38 C -ATOM 176 N ALA A 26 -3.948 -14.980 0.455 1.00 41.40 N -ATOM 177 CA ALA A 26 -5.388 -15.366 0.571 1.00 42.43 C -ATOM 178 C ALA A 26 -5.607 -16.799 1.075 1.00 40.88 C -ATOM 179 O ALA A 26 -6.482 -17.053 1.909 1.00 41.85 O -ATOM 180 CB ALA A 26 -6.137 -15.202 -0.838 1.00 40.78 C -ATOM 181 N LEU A 27 -4.886 -17.757 0.496 1.00 41.02 N -ATOM 182 CA LEU A 27 -4.993 -19.160 0.947 1.00 40.57 C -ATOM 183 C LEU A 27 -4.656 -19.384 2.462 1.00 40.73 C -ATOM 184 O LEU A 27 -5.270 -20.270 3.142 1.00 41.28 O -ATOM 185 CB LEU A 27 -4.150 -20.100 0.045 1.00 39.66 C -ATOM 186 CG LEU A 27 -3.948 -21.495 0.650 1.00 39.58 C -ATOM 187 CD1 LEU A 27 -5.325 -22.172 0.677 1.00 40.89 C -ATOM 188 CD2 LEU A 27 -2.966 -22.370 -0.066 1.00 38.03 C -ATOM 189 N ALA A 28 -3.680 -18.638 2.996 1.00 40.10 N -ATOM 190 CA ALA A 28 -3.250 -18.784 4.421 1.00 39.37 C -ATOM 191 C ALA A 28 -4.449 -18.422 5.350 1.00 41.04 C -ATOM 192 O ALA A 28 -4.759 -19.086 6.365 1.00 39.50 O -ATOM 193 CB ALA A 28 -2.006 -17.836 4.713 1.00 38.70 C -ATOM 194 N ARG A 29 -5.180 -17.385 4.948 1.00 42.62 N -ATOM 195 CA ARG A 29 -6.275 -16.981 5.777 1.00 45.36 C -ATOM 196 C ARG A 29 -7.535 -17.814 5.561 1.00 45.34 C -ATOM 197 O ARG A 29 -8.291 -17.998 6.534 1.00 45.43 O -ATOM 198 CB ARG A 29 -6.479 -15.487 5.774 1.00 47.44 C -ATOM 199 CG ARG A 29 -7.573 -15.026 4.925 1.00 54.79 C -ATOM 200 CD ARG A 29 -8.184 -13.689 5.450 1.00 67.89 C -ATOM 201 NE ARG A 29 -7.211 -12.584 5.503 1.00 74.01 N -ATOM 202 CZ ARG A 29 -6.612 -12.011 4.446 1.00 76.88 C -ATOM 203 NH1 ARG A 29 -6.841 -12.402 3.184 1.00 74.63 N -ATOM 204 NH2 ARG A 29 -5.760 -11.022 4.665 1.00 78.86 N -ATOM 205 N ALA A 30 -7.718 -18.372 4.342 1.00 43.30 N -ATOM 206 CA ALA A 30 -8.785 -19.347 4.086 1.00 43.45 C -ATOM 207 C ALA A 30 -8.612 -20.653 4.918 1.00 42.25 C -ATOM 208 O ALA A 30 -9.575 -21.280 5.398 1.00 41.53 O -ATOM 209 CB ALA A 30 -8.851 -19.662 2.632 1.00 42.99 C -ATOM 210 N ILE A 31 -7.376 -21.058 5.085 1.00 41.63 N -ATOM 211 CA ILE A 31 -7.066 -22.251 5.930 1.00 41.77 C -ATOM 212 C ILE A 31 -7.371 -21.991 7.436 1.00 45.06 C -ATOM 213 O ILE A 31 -8.007 -22.843 8.090 1.00 44.90 O -ATOM 214 CB ILE A 31 -5.653 -22.783 5.663 1.00 39.26 C -ATOM 215 CG1 ILE A 31 -5.570 -23.381 4.269 1.00 39.44 C -ATOM 216 CG2 ILE A 31 -5.231 -23.890 6.670 1.00 38.39 C -ATOM 217 CD1 ILE A 31 -4.131 -23.588 3.796 1.00 38.33 C -ATOM 218 N SER A 32 -6.918 -20.849 7.983 1.00 46.92 N -ATOM 219 CA SER A 32 -7.393 -20.413 9.284 1.00 51.73 C -ATOM 220 C SER A 32 -8.887 -20.281 9.145 1.00 55.82 C -ATOM 221 O SER A 32 -9.410 -20.071 8.063 1.00 57.16 O -ATOM 222 CB SER A 32 -6.819 -19.051 9.594 1.00 51.75 C -ATOM 223 OG SER A 32 -5.398 -19.062 9.445 1.00 51.66 O -ATOM 224 N ASP A 33 -9.653 -20.342 10.194 1.00 60.07 N -ATOM 225 CA ASP A 33 -11.119 -20.135 9.899 1.00 63.56 C -ATOM 226 C ASP A 33 -11.832 -21.277 9.080 1.00 62.19 C -ATOM 227 O ASP A 33 -12.938 -21.593 9.373 1.00 64.58 O -ATOM 228 CB ASP A 33 -11.512 -18.652 9.525 1.00 65.69 C -ATOM 229 CG ASP A 33 -11.549 -18.379 7.985 1.00 66.95 C -ATOM 230 OD1 ASP A 33 -11.749 -19.367 7.209 1.00 64.59 O -ATOM 231 OD2 ASP A 33 -11.392 -17.174 7.583 1.00 65.93 O -ATOM 232 N TYR A 34 -11.207 -21.961 8.140 1.00 59.97 N -ATOM 233 CA TYR A 34 -11.444 -23.414 8.174 1.00 59.45 C -ATOM 234 C TYR A 34 -10.651 -23.742 9.492 1.00 60.37 C -ATOM 235 O TYR A 34 -10.075 -22.831 10.083 1.00 61.86 O -ATOM 236 CB TYR A 34 -10.885 -24.076 6.930 1.00 55.10 C -ATOM 237 CG TYR A 34 -11.114 -25.571 6.807 1.00 52.08 C -ATOM 238 CD1 TYR A 34 -10.074 -26.451 6.939 1.00 47.98 C -ATOM 239 CD2 TYR A 34 -12.393 -26.101 6.537 1.00 54.27 C -ATOM 240 CE1 TYR A 34 -10.266 -27.845 6.826 1.00 47.49 C -ATOM 241 CE2 TYR A 34 -12.617 -27.488 6.421 1.00 50.69 C -ATOM 242 CZ TYR A 34 -11.548 -28.361 6.564 1.00 50.48 C -ATOM 243 OH TYR A 34 -11.737 -29.744 6.430 1.00 50.01 O -ATOM 244 N LEU A 35 -10.535 -24.957 9.989 1.00 60.71 N -ATOM 245 CA LEU A 35 -9.816 -25.100 11.321 1.00 61.45 C -ATOM 246 C LEU A 35 -10.696 -24.558 12.464 1.00 65.49 C -ATOM 247 O LEU A 35 -10.856 -25.233 13.471 1.00 67.21 O -ATOM 248 CB LEU A 35 -8.426 -24.394 11.385 1.00 58.52 C -ATOM 249 CG LEU A 35 -7.226 -25.003 10.608 1.00 54.48 C -ATOM 250 CD1 LEU A 35 -5.922 -24.325 10.906 1.00 48.29 C -ATOM 251 CD2 LEU A 35 -7.143 -26.497 10.872 1.00 48.77 C -ATOM 252 N ALA A 36 -11.213 -23.330 12.267 1.00 68.16 N -ATOM 253 CA ALA A 36 -12.279 -22.696 13.050 1.00 72.74 C -ATOM 254 C ALA A 36 -13.718 -23.153 12.742 1.00 74.75 C -ATOM 255 O ALA A 36 -14.530 -23.134 13.656 1.00 77.67 O -ATOM 256 CB ALA A 36 -12.188 -21.189 12.920 1.00 72.11 C -ATOM 257 N GLU A 37 -14.056 -23.538 11.498 1.00 74.98 N -ATOM 258 CA GLU A 37 -15.447 -24.000 11.172 1.00 77.71 C -ATOM 259 C GLU A 37 -15.571 -25.496 11.345 1.00 78.38 C -ATOM 260 O GLU A 37 -15.905 -25.963 12.417 1.00 80.23 O -ATOM 261 CB GLU A 37 -15.940 -23.635 9.749 1.00 78.48 C -ATOM 262 CG GLU A 37 -15.543 -22.270 9.117 1.00 80.99 C -ATOM 263 CD GLU A 37 -15.510 -21.059 10.104 1.00 87.84 C -ATOM 264 OE1 GLU A 37 -15.860 -21.216 11.323 1.00 88.51 O -ATOM 265 OE2 GLU A 37 -15.101 -19.944 9.632 1.00 87.05 O -ATOM 266 N ALA A 38 -15.346 -26.252 10.276 1.00 77.84 N -ATOM 267 CA ALA A 38 -14.741 -27.593 10.447 1.00 78.09 C -ATOM 268 C ALA A 38 -13.214 -27.432 10.182 1.00 75.65 C -ATOM 269 O ALA A 38 -12.812 -26.370 9.655 1.00 76.05 O -ATOM 270 CB ALA A 38 -15.405 -28.625 9.515 1.00 78.33 C -ATOM 271 N ALA A 39 -12.328 -28.341 10.616 1.00 74.65 N -ATOM 272 CA ALA A 39 -12.468 -29.304 11.754 1.00 75.77 C -ATOM 273 C ALA A 39 -12.865 -30.760 11.426 1.00 75.93 C -ATOM 274 O ALA A 39 -12.938 -31.162 10.229 1.00 75.37 O -ATOM 275 CB ALA A 39 -13.263 -28.714 12.962 1.00 78.14 C -ATOM 276 N ASP A 40 -13.078 -31.545 12.493 1.00 76.50 N -ATOM 277 CA ASP A 40 -13.307 -33.006 12.423 1.00 75.69 C -ATOM 278 C ASP A 40 -11.952 -33.709 12.193 1.00 70.78 C -ATOM 279 O ASP A 40 -11.888 -34.720 11.440 1.00 71.04 O -ATOM 280 CB ASP A 40 -14.366 -33.400 11.319 1.00 77.57 C -ATOM 281 CG ASP A 40 -15.745 -33.944 11.904 1.00 84.54 C -ATOM 282 OD1 ASP A 40 -16.394 -33.226 12.718 1.00 90.89 O -ATOM 283 OD2 ASP A 40 -16.218 -35.068 11.503 1.00 86.83 O -ATOM 284 N TYR A 41 -10.871 -33.176 12.790 1.00 64.85 N -ATOM 285 CA TYR A 41 -9.557 -33.854 12.722 1.00 59.28 C -ATOM 286 C TYR A 41 -9.064 -34.407 14.061 1.00 59.81 C -ATOM 287 O TYR A 41 -9.012 -33.707 15.070 1.00 59.44 O -ATOM 288 CB TYR A 41 -8.481 -32.979 12.055 1.00 54.91 C -ATOM 289 CG TYR A 41 -8.819 -32.723 10.609 1.00 50.38 C -ATOM 290 CD1 TYR A 41 -8.680 -33.750 9.650 1.00 48.27 C -ATOM 291 CD2 TYR A 41 -9.335 -31.493 10.198 1.00 43.63 C -ATOM 292 CE1 TYR A 41 -9.026 -33.557 8.313 1.00 45.35 C -ATOM 293 CE2 TYR A 41 -9.667 -31.271 8.831 1.00 43.99 C -ATOM 294 CZ TYR A 41 -9.512 -32.310 7.911 1.00 46.77 C -ATOM 295 OH TYR A 41 -9.839 -32.107 6.581 1.00 48.22 O -ATOM 296 N HIS A 42 -8.735 -35.689 14.069 1.00 58.85 N -ATOM 297 CA HIS A 42 -8.062 -36.256 15.229 1.00 59.37 C -ATOM 298 C HIS A 42 -6.724 -35.525 15.487 1.00 56.14 C -ATOM 299 O HIS A 42 -6.416 -35.279 16.652 1.00 58.50 O -ATOM 300 CB HIS A 42 -7.914 -37.778 15.089 1.00 59.63 C -ATOM 301 CG HIS A 42 -9.209 -38.499 15.248 1.00 66.79 C -ATOM 302 ND1 HIS A 42 -9.544 -39.187 16.406 1.00 72.48 N -ATOM 303 CD2 HIS A 42 -10.302 -38.551 14.448 1.00 69.92 C -ATOM 304 CE1 HIS A 42 -10.769 -39.668 16.292 1.00 74.04 C -ATOM 305 NE2 HIS A 42 -11.255 -39.293 15.121 1.00 74.22 N -ATOM 306 N HIS A 43 -5.982 -35.173 14.421 1.00 50.43 N -ATOM 307 CA HIS A 43 -4.717 -34.428 14.490 1.00 47.31 C -ATOM 308 C HIS A 43 -4.491 -33.422 13.311 1.00 45.02 C -ATOM 309 O HIS A 43 -4.929 -33.670 12.183 1.00 42.34 O -ATOM 310 CB HIS A 43 -3.522 -35.393 14.578 1.00 46.02 C -ATOM 311 CG HIS A 43 -3.569 -36.320 15.786 1.00 47.55 C -ATOM 312 ND1 HIS A 43 -3.297 -35.884 17.066 1.00 46.51 N -ATOM 313 CD2 HIS A 43 -3.934 -37.624 15.903 1.00 47.24 C -ATOM 314 CE1 HIS A 43 -3.441 -36.892 17.916 1.00 51.09 C -ATOM 315 NE2 HIS A 43 -3.839 -37.955 17.236 1.00 51.46 N -ATOM 316 N VAL A 44 -3.759 -32.336 13.611 1.00 43.63 N -ATOM 317 CA VAL A 44 -3.303 -31.328 12.646 1.00 41.87 C -ATOM 318 C VAL A 44 -1.769 -31.054 12.707 1.00 40.65 C -ATOM 319 O VAL A 44 -1.213 -30.731 13.781 0.68 39.53 O -ATOM 320 CB VAL A 44 -4.101 -29.992 12.850 1.00 43.48 C -ATOM 321 CG1 VAL A 44 -3.617 -28.907 11.900 1.00 40.53 C -ATOM 322 CG2 VAL A 44 -5.621 -30.229 12.728 1.00 43.19 C -ATOM 323 N VAL A 45 -1.102 -31.216 11.542 1.00 38.93 N -ATOM 324 CA VAL A 45 0.373 -31.067 11.410 1.00 36.80 C -ATOM 325 C VAL A 45 0.695 -30.156 10.217 1.00 36.08 C -ATOM 326 O VAL A 45 -0.183 -29.948 9.356 1.00 36.58 O -ATOM 327 CB VAL A 45 1.088 -32.406 11.218 1.00 34.95 C -ATOM 328 CG1 VAL A 45 0.781 -33.353 12.371 1.00 37.18 C -ATOM 329 CG2 VAL A 45 0.660 -33.066 9.917 1.00 32.07 C -ATOM 330 N ALA A 46 1.918 -29.604 10.173 1.00 33.31 N -ATOM 331 CA ALA A 46 2.325 -28.810 9.036 1.00 31.78 C -ATOM 332 C ALA A 46 3.682 -29.271 8.577 1.00 31.99 C -ATOM 333 O ALA A 46 4.418 -29.826 9.353 1.00 34.23 O -ATOM 334 CB ALA A 46 2.369 -27.377 9.394 1.00 30.16 C -ATOM 335 N THR A 47 4.044 -28.992 7.332 1.00 32.51 N -ATOM 336 CA THR A 47 5.368 -29.236 6.826 1.00 33.58 C -ATOM 337 C THR A 47 5.983 -27.904 6.451 1.00 34.13 C -ATOM 338 O THR A 47 5.247 -26.938 6.182 1.00 35.48 O -ATOM 339 CB THR A 47 5.330 -30.070 5.501 1.00 35.85 C -ATOM 340 OG1 THR A 47 4.632 -29.308 4.456 1.00 40.33 O -ATOM 341 CG2 THR A 47 4.715 -31.464 5.679 1.00 32.70 C -ATOM 342 N LYS A 48 7.323 -27.831 6.379 1.00 32.76 N -ATOM 343 CA LYS A 48 8.010 -26.622 5.952 1.00 33.51 C -ATOM 344 C LYS A 48 9.217 -27.036 5.132 1.00 32.70 C -ATOM 345 O LYS A 48 9.972 -27.882 5.604 1.00 34.55 O -ATOM 346 CB LYS A 48 8.595 -25.874 7.197 1.00 35.18 C -ATOM 347 CG LYS A 48 7.636 -25.025 8.053 1.00 35.46 C -ATOM 348 CD LYS A 48 8.432 -24.055 8.976 1.00 38.69 C -ATOM 349 CE LYS A 48 7.559 -22.845 9.366 1.00 44.23 C -ATOM 350 NZ LYS A 48 8.184 -22.113 10.495 1.00 46.16 N -ATOM 351 N ASP A 49 9.445 -26.421 3.960 1.00 31.49 N -ATOM 352 CA ASP A 49 10.748 -26.427 3.298 1.00 31.49 C -ATOM 353 C ASP A 49 11.765 -25.643 4.199 1.00 31.44 C -ATOM 354 O ASP A 49 11.447 -24.564 4.748 1.00 31.82 O -ATOM 355 CB ASP A 49 10.590 -25.722 1.963 1.00 31.33 C -ATOM 356 CG ASP A 49 11.391 -26.386 0.810 1.00 34.06 C -ATOM 357 OD1 ASP A 49 11.741 -27.571 0.992 1.00 39.89 O -ATOM 358 OD2 ASP A 49 11.667 -25.727 -0.268 1.00 30.71 O -ATOM 359 N PHE A 50 12.960 -26.172 4.414 1.00 32.18 N -ATOM 360 CA PHE A 50 13.857 -25.536 5.412 1.00 31.54 C -ATOM 361 C PHE A 50 15.317 -25.870 5.072 1.00 32.83 C -ATOM 362 O PHE A 50 15.818 -26.985 5.386 1.00 32.43 O -ATOM 363 CB PHE A 50 13.495 -26.009 6.816 1.00 32.88 C -ATOM 364 CG PHE A 50 14.132 -25.213 7.919 1.00 36.67 C -ATOM 365 CD1 PHE A 50 13.562 -24.010 8.354 1.00 36.93 C -ATOM 366 CD2 PHE A 50 15.275 -25.689 8.566 1.00 39.01 C -ATOM 367 CE1 PHE A 50 14.131 -23.249 9.465 1.00 43.67 C -ATOM 368 CE2 PHE A 50 15.855 -24.957 9.627 1.00 41.92 C -ATOM 369 CZ PHE A 50 15.274 -23.712 10.085 1.00 39.85 C -ATOM 370 N HIS A 51 15.975 -24.923 4.403 1.00 31.22 N -ATOM 371 CA HIS A 51 17.263 -25.160 3.802 1.00 32.75 C -ATOM 372 C HIS A 51 18.412 -24.512 4.587 1.00 34.24 C -ATOM 373 O HIS A 51 18.392 -23.283 4.844 1.00 32.78 O -ATOM 374 CB HIS A 51 17.222 -24.605 2.373 1.00 31.30 C -ATOM 375 CG HIS A 51 16.321 -25.398 1.477 1.00 33.74 C -ATOM 376 ND1 HIS A 51 16.399 -26.775 1.414 1.00 25.96 N -ATOM 377 CD2 HIS A 51 15.362 -25.018 0.582 1.00 27.44 C -ATOM 378 CE1 HIS A 51 15.511 -27.208 0.534 1.00 29.98 C -ATOM 379 NE2 HIS A 51 14.901 -26.167 0.000 1.00 29.04 N -ATOM 380 N ILE A 52 19.415 -25.333 4.943 1.00 35.71 N -ATOM 381 CA ILE A 52 20.656 -24.868 5.606 1.00 37.09 C -ATOM 382 C ILE A 52 21.753 -24.818 4.577 1.00 39.93 C -ATOM 383 O ILE A 52 22.396 -23.757 4.326 1.00 40.01 O -ATOM 384 CB ILE A 52 21.042 -25.813 6.719 1.00 37.38 C -ATOM 385 CG1 ILE A 52 19.908 -25.894 7.746 1.00 34.40 C -ATOM 386 CG2 ILE A 52 22.478 -25.480 7.296 1.00 39.25 C -ATOM 387 CD1 ILE A 52 20.197 -26.798 9.031 1.00 38.03 C -ATOM 388 N ASP A 53 21.997 -25.976 3.965 1.00 42.87 N -ATOM 389 CA ASP A 53 22.805 -25.980 2.756 1.00 46.20 C -ATOM 390 C ASP A 53 22.497 -27.110 1.783 1.00 44.98 C -ATOM 391 O ASP A 53 23.108 -28.177 1.857 1.00 43.70 O -ATOM 392 CB ASP A 53 24.299 -25.948 3.024 1.00 49.22 C -ATOM 393 CG ASP A 53 25.078 -25.917 1.708 1.00 55.22 C -ATOM 394 OD1 ASP A 53 24.575 -25.281 0.684 1.00 54.67 O -ATOM 395 OD2 ASP A 53 26.155 -26.549 1.721 1.00 59.81 O -ATOM 396 N PRO A 54 21.566 -26.840 0.844 1.00 45.05 N -ATOM 397 CA PRO A 54 21.062 -27.810 -0.136 1.00 43.55 C -ATOM 398 C PRO A 54 21.868 -27.789 -1.480 1.00 45.70 C -ATOM 399 O PRO A 54 21.399 -28.340 -2.464 1.00 45.25 O -ATOM 400 CB PRO A 54 19.670 -27.303 -0.367 1.00 42.60 C -ATOM 401 CG PRO A 54 19.880 -25.778 -0.400 1.00 44.30 C -ATOM 402 CD PRO A 54 20.934 -25.506 0.678 1.00 43.53 C -ATOM 403 N GLY A 55 23.041 -27.165 -1.538 1.00 46.83 N -ATOM 404 CA GLY A 55 23.876 -27.314 -2.723 1.00 50.07 C -ATOM 405 C GLY A 55 23.172 -26.854 -4.016 1.00 52.36 C -ATOM 406 O GLY A 55 22.608 -25.730 -4.068 1.00 52.08 O -ATOM 407 N ASP A 56 23.178 -27.737 -5.029 1.00 52.87 N -ATOM 408 CA ASP A 56 22.654 -27.503 -6.409 1.00 53.63 C -ATOM 409 C ASP A 56 21.180 -27.157 -6.510 1.00 50.15 C -ATOM 410 O ASP A 56 20.734 -26.612 -7.521 1.00 50.79 O -ATOM 411 CB ASP A 56 22.931 -28.752 -7.267 1.00 56.41 C -ATOM 412 CG ASP A 56 24.331 -29.353 -6.985 1.00 66.51 C -ATOM 413 OD1 ASP A 56 24.572 -29.770 -5.794 1.00 74.22 O -ATOM 414 OD2 ASP A 56 25.183 -29.418 -7.932 1.00 75.08 O -ATOM 415 N HIS A 57 20.416 -27.463 -5.464 1.00 46.62 N -ATOM 416 CA HIS A 57 19.027 -27.047 -5.351 1.00 43.38 C -ATOM 417 C HIS A 57 18.786 -25.518 -5.554 1.00 43.71 C -ATOM 418 O HIS A 57 17.668 -25.098 -5.944 1.00 42.40 O -ATOM 419 CB HIS A 57 18.483 -27.505 -3.980 1.00 41.74 C -ATOM 420 CG HIS A 57 17.003 -27.275 -3.782 1.00 39.22 C -ATOM 421 ND1 HIS A 57 16.027 -27.932 -4.510 1.00 37.29 N -ATOM 422 CD2 HIS A 57 16.339 -26.490 -2.901 1.00 38.05 C -ATOM 423 CE1 HIS A 57 14.831 -27.557 -4.089 1.00 37.64 C -ATOM 424 NE2 HIS A 57 14.985 -26.684 -3.107 1.00 38.44 N -ATOM 425 N PHE A 58 19.804 -24.718 -5.231 1.00 43.62 N -ATOM 426 CA PHE A 58 19.804 -23.263 -5.389 1.00 45.29 C -ATOM 427 C PHE A 58 20.771 -22.957 -6.486 1.00 48.35 C -ATOM 428 O PHE A 58 21.791 -23.614 -6.584 1.00 48.73 O -ATOM 429 CB PHE A 58 20.407 -22.545 -4.156 1.00 43.26 C -ATOM 430 CG PHE A 58 19.552 -22.588 -2.948 1.00 42.10 C -ATOM 431 CD1 PHE A 58 18.226 -23.036 -3.005 1.00 36.84 C -ATOM 432 CD2 PHE A 58 20.065 -22.160 -1.717 1.00 43.74 C -ATOM 433 CE1 PHE A 58 17.421 -23.066 -1.852 1.00 37.76 C -ATOM 434 CE2 PHE A 58 19.274 -22.170 -0.549 1.00 39.08 C -ATOM 435 CZ PHE A 58 17.925 -22.625 -0.611 1.00 37.42 C -ATOM 436 N SER A 59 20.479 -21.903 -7.245 1.00 51.42 N -ATOM 437 CA SER A 59 21.353 -21.410 -8.300 1.00 55.55 C -ATOM 438 C SER A 59 21.153 -19.920 -8.533 1.00 57.92 C -ATOM 439 O SER A 59 20.043 -19.385 -8.372 1.00 56.78 O -ATOM 440 CB SER A 59 21.052 -22.125 -9.636 1.00 56.17 C -ATOM 441 OG SER A 59 21.929 -21.654 -10.657 1.00 59.15 O -ATOM 442 N GLY A 60 22.234 -19.273 -8.978 1.00 61.61 N -ATOM 443 CA GLY A 60 22.192 -17.904 -9.485 1.00 65.31 C -ATOM 444 C GLY A 60 21.568 -17.802 -10.878 1.00 67.60 C -ATOM 445 O GLY A 60 21.101 -16.737 -11.272 1.00 68.50 O -ATOM 446 N THR A 61 21.530 -18.917 -11.607 1.00 69.48 N -ATOM 447 CA THR A 61 20.947 -18.986 -12.964 1.00 71.80 C -ATOM 448 C THR A 61 19.819 -20.083 -13.026 1.00 71.07 C -ATOM 449 O THR A 61 19.895 -21.020 -13.849 1.00 72.68 O -ATOM 450 CB THR A 61 22.078 -19.187 -14.064 1.00 74.75 C -ATOM 451 OG1 THR A 61 22.632 -20.515 -14.019 1.00 76.04 O -ATOM 452 CG2 THR A 61 23.255 -18.189 -13.880 1.00 76.22 C -ATOM 453 N PRO A 62 18.771 -19.968 -12.167 1.00 68.55 N -ATOM 454 CA PRO A 62 17.846 -21.100 -11.947 1.00 66.96 C -ATOM 455 C PRO A 62 16.958 -21.496 -13.134 1.00 67.46 C -ATOM 456 O PRO A 62 16.484 -20.651 -13.879 1.00 67.96 O -ATOM 457 CB PRO A 62 16.942 -20.601 -10.813 1.00 64.76 C -ATOM 458 CG PRO A 62 16.965 -19.082 -10.959 1.00 66.80 C -ATOM 459 CD PRO A 62 18.381 -18.779 -11.387 1.00 68.33 C -ATOM 460 N ASP A 63 16.671 -22.779 -13.247 1.00 67.03 N -ATOM 461 CA ASP A 63 15.762 -23.249 -14.269 1.00 67.97 C -ATOM 462 C ASP A 63 14.276 -23.542 -13.839 1.00 66.32 C -ATOM 463 O ASP A 63 13.463 -23.994 -14.660 1.00 66.71 O -ATOM 464 CB ASP A 63 16.375 -24.482 -14.947 1.00 69.59 C -ATOM 465 CG ASP A 63 16.354 -25.731 -14.048 1.00 69.36 C -ATOM 466 OD1 ASP A 63 15.447 -25.869 -13.184 1.00 68.04 O -ATOM 467 OD2 ASP A 63 17.240 -26.594 -14.234 1.00 71.14 O -ATOM 468 N TYR A 64 13.923 -23.296 -12.583 1.00 63.98 N -ATOM 469 CA TYR A 64 12.570 -23.551 -12.070 1.00 62.64 C -ATOM 470 C TYR A 64 12.072 -24.925 -12.419 1.00 62.41 C -ATOM 471 O TYR A 64 10.856 -25.171 -12.431 1.00 62.01 O -ATOM 472 CB TYR A 64 11.532 -22.464 -12.422 1.00 62.97 C -ATOM 473 CG TYR A 64 12.009 -21.079 -12.026 1.00 63.96 C -ATOM 474 CD1 TYR A 64 11.454 -20.421 -10.924 1.00 60.95 C -ATOM 475 CD2 TYR A 64 13.048 -20.434 -12.753 1.00 63.69 C -ATOM 476 CE1 TYR A 64 11.900 -19.140 -10.538 1.00 61.70 C -ATOM 477 CE2 TYR A 64 13.524 -19.173 -12.371 1.00 65.25 C -ATOM 478 CZ TYR A 64 12.935 -18.522 -11.259 1.00 66.43 C -ATOM 479 OH TYR A 64 13.384 -17.251 -10.871 1.00 67.76 O -ATOM 480 N SER A 65 13.023 -25.843 -12.617 1.00 62.44 N -ATOM 481 CA SER A 65 12.707 -27.283 -12.678 1.00 61.43 C -ATOM 482 C SER A 65 13.586 -28.125 -11.721 1.00 59.39 C -ATOM 483 O SER A 65 13.077 -28.911 -10.966 1.00 58.49 O -ATOM 484 CB SER A 65 12.822 -27.789 -14.141 1.00 63.41 C -ATOM 485 OG SER A 65 12.287 -29.105 -14.266 1.00 62.90 O -ATOM 486 N SER A 66 14.908 -27.972 -11.752 1.00 58.75 N -ATOM 487 CA SER A 66 15.770 -28.684 -10.759 1.00 56.77 C -ATOM 488 C SER A 66 16.641 -27.695 -9.916 1.00 54.63 C -ATOM 489 O SER A 66 17.310 -28.110 -8.991 1.00 54.84 O -ATOM 490 CB SER A 66 16.694 -29.680 -11.467 1.00 58.31 C -ATOM 491 OG SER A 66 17.565 -28.948 -12.321 1.00 59.80 O -ATOM 492 N SER A 67 16.640 -26.422 -10.281 1.00 51.84 N -ATOM 493 CA SER A 67 17.401 -25.403 -9.602 1.00 50.25 C -ATOM 494 C SER A 67 16.448 -24.226 -9.413 1.00 47.46 C -ATOM 495 O SER A 67 15.554 -23.998 -10.258 1.00 45.20 O -ATOM 496 CB SER A 67 18.674 -25.027 -10.386 1.00 51.33 C -ATOM 497 OG SER A 67 18.391 -24.123 -11.457 1.00 56.48 O -ATOM 498 N TRP A 68 16.595 -23.556 -8.265 1.00 44.50 N -ATOM 499 CA TRP A 68 15.687 -22.512 -7.795 1.00 42.51 C -ATOM 500 C TRP A 68 16.418 -21.259 -7.259 1.00 41.24 C -ATOM 501 O TRP A 68 17.536 -21.367 -6.822 1.00 41.19 O -ATOM 502 CB TRP A 68 14.817 -23.120 -6.729 1.00 41.94 C -ATOM 503 CG TRP A 68 14.118 -24.391 -7.224 1.00 43.72 C -ATOM 504 CD1 TRP A 68 14.533 -25.702 -7.070 1.00 45.41 C -ATOM 505 CD2 TRP A 68 12.863 -24.447 -7.893 1.00 43.37 C -ATOM 506 NE1 TRP A 68 13.611 -26.562 -7.645 1.00 44.86 N -ATOM 507 CE2 TRP A 68 12.588 -25.822 -8.167 1.00 45.01 C -ATOM 508 CE3 TRP A 68 11.949 -23.465 -8.314 1.00 42.54 C -ATOM 509 CZ2 TRP A 68 11.417 -26.242 -8.814 1.00 45.44 C -ATOM 510 CZ3 TRP A 68 10.813 -23.866 -8.986 1.00 45.94 C -ATOM 511 CH2 TRP A 68 10.543 -25.261 -9.227 1.00 46.46 C -ATOM 512 N PRO A 69 15.768 -20.076 -7.245 1.00 39.89 N -ATOM 513 CA PRO A 69 16.454 -19.026 -6.440 1.00 39.67 C -ATOM 514 C PRO A 69 16.389 -19.441 -4.934 1.00 37.86 C -ATOM 515 O PRO A 69 15.498 -20.234 -4.542 1.00 35.24 O -ATOM 516 CB PRO A 69 15.626 -17.764 -6.684 1.00 39.12 C -ATOM 517 CG PRO A 69 14.156 -18.349 -7.025 1.00 37.43 C -ATOM 518 CD PRO A 69 14.439 -19.656 -7.748 1.00 39.62 C -ATOM 519 N PRO A 70 17.361 -18.965 -4.120 1.00 37.56 N -ATOM 520 CA PRO A 70 17.338 -19.272 -2.686 1.00 35.80 C -ATOM 521 C PRO A 70 15.947 -19.018 -2.050 1.00 34.00 C -ATOM 522 O PRO A 70 15.336 -17.943 -2.280 1.00 34.42 O -ATOM 523 CB PRO A 70 18.346 -18.290 -2.112 1.00 35.21 C -ATOM 524 CG PRO A 70 19.374 -18.176 -3.246 1.00 41.96 C -ATOM 525 CD PRO A 70 18.526 -18.128 -4.498 1.00 39.77 C -ATOM 526 N HIS A 71 15.480 -19.940 -1.210 1.00 30.33 N -ATOM 527 CA HIS A 71 14.156 -19.763 -0.622 1.00 30.12 C -ATOM 528 C HIS A 71 14.168 -20.553 0.705 1.00 30.55 C -ATOM 529 O HIS A 71 14.937 -21.508 0.809 1.00 31.91 O -ATOM 530 CB HIS A 71 13.008 -20.310 -1.554 1.00 27.69 C -ATOM 531 CG HIS A 71 13.206 -21.728 -1.978 1.00 28.77 C -ATOM 532 ND1 HIS A 71 14.123 -22.086 -2.980 1.00 29.50 N -ATOM 533 CD2 HIS A 71 12.673 -22.894 -1.508 1.00 23.68 C -ATOM 534 CE1 HIS A 71 14.131 -23.413 -3.111 1.00 28.10 C -ATOM 535 NE2 HIS A 71 13.272 -23.926 -2.231 1.00 28.12 N -ATOM 536 N CYS A 72 13.342 -20.142 1.680 1.00 29.62 N -ATOM 537 CA CYS A 72 13.148 -20.893 2.919 1.00 32.58 C -ATOM 538 C CYS A 72 14.513 -21.238 3.586 1.00 32.84 C -ATOM 539 O CYS A 72 14.741 -22.348 4.050 1.00 32.79 O -ATOM 540 CB CYS A 72 12.298 -22.173 2.649 1.00 31.28 C -ATOM 541 SG CYS A 72 10.718 -21.844 1.871 1.00 35.61 S -ATOM 542 N VAL A 73 15.390 -20.246 3.607 1.00 34.76 N -ATOM 543 CA VAL A 73 16.728 -20.329 4.229 1.00 35.62 C -ATOM 544 C VAL A 73 16.602 -20.193 5.746 1.00 35.49 C -ATOM 545 O VAL A 73 15.989 -19.232 6.237 1.00 35.11 O -ATOM 546 CB VAL A 73 17.708 -19.245 3.650 1.00 36.53 C -ATOM 547 CG1 VAL A 73 19.107 -19.368 4.281 1.00 37.63 C -ATOM 548 CG2 VAL A 73 17.893 -19.467 2.166 1.00 34.43 C -ATOM 549 N SER A 74 17.182 -21.157 6.471 1.00 34.56 N -ATOM 550 CA SER A 74 17.167 -21.156 7.945 1.00 34.84 C -ATOM 551 C SER A 74 17.688 -19.826 8.505 1.00 36.96 C -ATOM 552 O SER A 74 18.775 -19.340 8.091 1.00 35.53 O -ATOM 553 CB SER A 74 17.992 -22.359 8.478 1.00 35.11 C -ATOM 554 OG SER A 74 19.336 -22.176 8.175 1.00 34.63 O -ATOM 555 N GLY A 75 16.870 -19.202 9.375 1.00 37.50 N -ATOM 556 CA GLY A 75 17.225 -17.947 10.018 1.00 39.65 C -ATOM 557 C GLY A 75 16.775 -16.703 9.255 1.00 41.53 C -ATOM 558 O GLY A 75 17.116 -15.585 9.656 1.00 42.97 O -ATOM 559 N THR A 76 16.058 -16.883 8.148 1.00 40.02 N -ATOM 560 CA THR A 76 15.432 -15.766 7.442 1.00 40.94 C -ATOM 561 C THR A 76 13.877 -15.792 7.527 1.00 40.66 C -ATOM 562 O THR A 76 13.277 -16.830 7.830 1.00 38.35 O -ATOM 563 CB THR A 76 15.858 -15.703 5.953 1.00 40.33 C -ATOM 564 OG1 THR A 76 15.148 -16.717 5.212 1.00 39.61 O -ATOM 565 CG2 THR A 76 17.402 -15.861 5.814 1.00 39.93 C -ATOM 566 N PRO A 77 13.230 -14.632 7.264 1.00 42.13 N -ATOM 567 CA PRO A 77 11.749 -14.572 7.260 1.00 42.78 C -ATOM 568 C PRO A 77 11.017 -15.469 6.208 1.00 41.69 C -ATOM 569 O PRO A 77 9.913 -15.946 6.484 1.00 40.03 O -ATOM 570 CB PRO A 77 11.437 -13.065 7.001 1.00 43.68 C -ATOM 571 CG PRO A 77 12.747 -12.337 7.232 1.00 45.73 C -ATOM 572 CD PRO A 77 13.846 -13.322 6.964 1.00 43.41 C -ATOM 573 N GLY A 78 11.629 -15.680 5.031 1.00 41.58 N -ATOM 574 CA GLY A 78 11.070 -16.574 4.003 1.00 40.69 C -ATOM 575 C GLY A 78 10.694 -17.919 4.537 1.00 41.16 C -ATOM 576 O GLY A 78 9.729 -18.542 4.065 1.00 38.90 O -ATOM 577 N ALA A 79 11.423 -18.392 5.560 1.00 41.97 N -ATOM 578 CA ALA A 79 11.164 -19.763 5.992 1.00 40.88 C -ATOM 579 C ALA A 79 9.954 -19.879 6.957 1.00 42.00 C -ATOM 580 O ALA A 79 9.434 -20.978 7.189 1.00 41.80 O -ATOM 581 CB ALA A 79 12.414 -20.381 6.584 1.00 40.71 C -ATOM 582 N ASP A 80 9.515 -18.768 7.530 1.00 41.99 N -ATOM 583 CA ASP A 80 8.434 -18.797 8.528 1.00 42.14 C -ATOM 584 C ASP A 80 7.017 -18.967 7.922 1.00 41.24 C -ATOM 585 O ASP A 80 6.789 -18.646 6.769 1.00 41.02 O -ATOM 586 CB ASP A 80 8.416 -17.463 9.201 1.00 43.91 C -ATOM 587 CG ASP A 80 9.633 -17.219 10.107 1.00 46.83 C -ATOM 588 OD1 ASP A 80 10.380 -18.194 10.445 1.00 46.57 O -ATOM 589 OD2 ASP A 80 9.778 -16.008 10.501 1.00 49.69 O -ATOM 590 N PHE A 81 6.076 -19.448 8.718 1.00 41.37 N -ATOM 591 CA PHE A 81 4.635 -19.423 8.386 1.00 40.45 C -ATOM 592 C PHE A 81 4.171 -18.049 7.955 1.00 40.50 C -ATOM 593 O PHE A 81 4.561 -17.023 8.549 1.00 40.57 O -ATOM 594 CB PHE A 81 3.772 -19.900 9.555 1.00 40.76 C -ATOM 595 CG PHE A 81 3.973 -21.360 9.891 1.00 37.98 C -ATOM 596 CD1 PHE A 81 3.819 -22.331 8.908 1.00 38.73 C -ATOM 597 CD2 PHE A 81 4.345 -21.744 11.179 1.00 39.41 C -ATOM 598 CE1 PHE A 81 4.003 -23.654 9.173 1.00 40.28 C -ATOM 599 CE2 PHE A 81 4.557 -23.106 11.502 1.00 41.91 C -ATOM 600 CZ PHE A 81 4.382 -24.078 10.502 1.00 42.51 C -ATOM 601 N HIS A 82 3.353 -18.015 6.899 1.00 39.02 N -ATOM 602 CA HIS A 82 2.739 -16.776 6.549 1.00 39.68 C -ATOM 603 C HIS A 82 1.957 -16.243 7.796 1.00 42.66 C -ATOM 604 O HIS A 82 1.370 -17.011 8.537 1.00 40.50 O -ATOM 605 CB HIS A 82 1.906 -16.853 5.259 1.00 39.43 C -ATOM 606 CG HIS A 82 1.252 -15.534 4.905 1.00 40.09 C -ATOM 607 ND1 HIS A 82 1.743 -14.689 3.927 1.00 38.61 N -ATOM 608 CD2 HIS A 82 0.210 -14.886 5.472 1.00 35.96 C -ATOM 609 CE1 HIS A 82 0.993 -13.604 3.869 1.00 44.78 C -ATOM 610 NE2 HIS A 82 0.056 -13.697 4.801 1.00 43.50 N -ATOM 611 N PRO A 83 2.053 -14.918 8.094 1.00 45.95 N -ATOM 612 CA PRO A 83 1.392 -14.417 9.344 1.00 48.41 C -ATOM 613 C PRO A 83 -0.149 -14.515 9.459 1.00 49.39 C -ATOM 614 O PRO A 83 -0.646 -14.523 10.590 1.00 50.89 O -ATOM 615 CB PRO A 83 1.842 -12.965 9.454 1.00 50.85 C -ATOM 616 CG PRO A 83 2.780 -12.730 8.253 1.00 49.01 C -ATOM 617 CD PRO A 83 2.829 -13.893 7.377 1.00 45.32 C -ATOM 618 N SER A 84 -0.882 -14.608 8.334 1.00 49.12 N -ATOM 619 CA SER A 84 -2.290 -15.054 8.364 1.00 50.12 C -ATOM 620 C SER A 84 -2.138 -16.499 8.829 1.00 52.23 C -ATOM 621 O SER A 84 -1.046 -16.885 9.257 1.00 52.57 O -ATOM 622 CB SER A 84 -2.942 -14.886 6.994 1.00 49.50 C -ATOM 623 OG SER A 84 -2.925 -13.490 6.651 1.00 41.50 O -ATOM 624 N LEU A 85 -3.119 -17.358 8.846 1.00 53.98 N -ATOM 625 CA LEU A 85 -2.641 -18.733 9.333 1.00 54.22 C -ATOM 626 C LEU A 85 -2.447 -18.831 10.870 1.00 55.80 C -ATOM 627 O LEU A 85 -1.330 -18.718 11.389 1.00 55.45 O -ATOM 628 CB LEU A 85 -1.350 -19.309 8.620 1.00 51.49 C -ATOM 629 CG LEU A 85 -1.216 -20.861 8.862 1.00 51.73 C -ATOM 630 CD1 LEU A 85 -2.453 -21.644 8.353 1.00 50.88 C -ATOM 631 CD2 LEU A 85 0.051 -21.643 8.453 1.00 49.11 C -ATOM 632 N ASP A 86 -3.562 -19.023 11.571 1.00 58.31 N -ATOM 633 CA ASP A 86 -3.544 -19.395 12.971 1.00 60.44 C -ATOM 634 C ASP A 86 -2.712 -20.650 13.098 1.00 58.78 C -ATOM 635 O ASP A 86 -2.894 -21.597 12.352 1.00 57.33 O -ATOM 636 CB ASP A 86 -4.962 -19.636 13.492 1.00 63.61 C -ATOM 637 CG ASP A 86 -5.926 -18.445 13.189 1.00 68.87 C -ATOM 638 OD1 ASP A 86 -5.438 -17.319 12.866 1.00 69.01 O -ATOM 639 OD2 ASP A 86 -7.172 -18.650 13.287 1.00 74.53 O -ATOM 640 N THR A 87 -1.771 -20.600 14.029 1.00 59.09 N -ATOM 641 CA THR A 87 -0.823 -21.668 14.341 1.00 59.02 C -ATOM 642 C THR A 87 -1.256 -22.457 15.632 1.00 59.96 C -ATOM 643 O THR A 87 -0.834 -23.574 15.906 1.00 59.09 O -ATOM 644 CB THR A 87 0.600 -21.055 14.442 1.00 58.26 C -ATOM 645 OG1 THR A 87 1.518 -22.049 14.863 1.00 63.29 O -ATOM 646 CG2 THR A 87 0.674 -19.904 15.449 1.00 60.22 C -ATOM 647 N SER A 88 -2.148 -21.871 16.399 1.00 61.95 N -ATOM 648 CA SER A 88 -2.800 -22.557 17.505 1.00 63.71 C -ATOM 649 C SER A 88 -3.063 -24.061 17.371 1.00 62.58 C -ATOM 650 O SER A 88 -2.781 -24.800 18.306 1.00 62.90 O -ATOM 651 CB SER A 88 -4.116 -21.858 17.820 1.00 65.34 C -ATOM 652 OG SER A 88 -3.939 -21.269 19.068 1.00 70.90 O -ATOM 653 N ALA A 89 -3.618 -24.512 16.241 1.00 60.92 N -ATOM 654 CA ALA A 89 -4.097 -25.910 16.117 1.00 59.34 C -ATOM 655 C ALA A 89 -3.016 -26.944 15.740 1.00 56.46 C -ATOM 656 O ALA A 89 -3.265 -28.150 15.760 1.00 56.31 O -ATOM 657 CB ALA A 89 -5.256 -25.972 15.121 1.00 59.47 C -ATOM 658 N ILE A 90 -1.807 -26.481 15.427 1.00 54.04 N -ATOM 659 CA ILE A 90 -0.815 -27.324 14.759 1.00 50.89 C -ATOM 660 C ILE A 90 0.010 -28.064 15.809 1.00 52.16 C -ATOM 661 O ILE A 90 0.748 -27.444 16.574 1.00 53.94 O -ATOM 662 CB ILE A 90 0.069 -26.460 13.814 1.00 49.35 C -ATOM 663 CG1 ILE A 90 -0.799 -25.886 12.659 1.00 48.46 C -ATOM 664 CG2 ILE A 90 1.365 -27.169 13.358 1.00 44.26 C -ATOM 665 CD1 ILE A 90 -0.071 -24.817 11.774 1.00 49.29 C -ATOM 666 N GLU A 91 -0.112 -29.385 15.835 1.00 51.43 N -ATOM 667 CA GLU A 91 0.499 -30.208 16.885 1.00 52.50 C -ATOM 668 C GLU A 91 1.987 -30.481 16.628 1.00 50.42 C -ATOM 669 O GLU A 91 2.775 -30.591 17.568 1.00 53.12 O -ATOM 670 CB GLU A 91 -0.272 -31.528 16.994 1.00 53.02 C -ATOM 671 CG GLU A 91 -1.729 -31.301 17.179 1.00 56.75 C -ATOM 672 CD GLU A 91 -2.530 -32.562 17.324 1.00 62.92 C -ATOM 673 OE1 GLU A 91 -2.063 -33.543 17.959 1.00 62.54 O -ATOM 674 OE2 GLU A 91 -3.667 -32.554 16.792 1.00 67.64 O -ATOM 675 N ALA A 92 2.381 -30.630 15.367 1.00 46.24 N -ATOM 676 CA ALA A 92 3.766 -30.826 15.061 1.00 42.57 C -ATOM 677 C ALA A 92 4.148 -30.222 13.714 1.00 40.64 C -ATOM 678 O ALA A 92 3.368 -30.237 12.752 1.00 36.78 O -ATOM 679 CB ALA A 92 4.097 -32.353 15.134 1.00 41.82 C -ATOM 680 N VAL A 93 5.385 -29.706 13.665 1.00 39.64 N -ATOM 681 CA VAL A 93 5.996 -29.246 12.423 1.00 36.55 C -ATOM 682 C VAL A 93 7.085 -30.160 11.817 1.00 36.46 C -ATOM 683 O VAL A 93 8.008 -30.525 12.509 1.00 37.44 O -ATOM 684 CB VAL A 93 6.448 -27.795 12.571 1.00 37.01 C -ATOM 685 CG1 VAL A 93 6.943 -27.262 11.199 1.00 29.72 C -ATOM 686 CG2 VAL A 93 5.210 -26.975 13.035 1.00 36.55 C -ATOM 687 N PHE A 94 6.952 -30.559 10.542 1.00 34.40 N -ATOM 688 CA PHE A 94 7.930 -31.456 9.844 1.00 33.45 C -ATOM 689 C PHE A 94 8.857 -30.685 8.833 1.00 34.02 C -ATOM 690 O PHE A 94 8.351 -30.137 7.868 1.00 33.51 O -ATOM 691 CB PHE A 94 7.213 -32.633 9.178 1.00 32.29 C -ATOM 692 CG PHE A 94 6.501 -33.512 10.193 1.00 33.15 C -ATOM 693 CD1 PHE A 94 5.236 -33.149 10.702 1.00 25.54 C -ATOM 694 CD2 PHE A 94 7.141 -34.603 10.743 1.00 30.83 C -ATOM 695 CE1 PHE A 94 4.631 -33.889 11.709 1.00 31.00 C -ATOM 696 CE2 PHE A 94 6.513 -35.366 11.743 1.00 29.45 C -ATOM 697 CZ PHE A 94 5.267 -34.991 12.239 1.00 32.92 C -ATOM 698 N TYR A 95 10.177 -30.642 9.082 1.00 32.90 N -ATOM 699 CA TYR A 95 11.119 -29.835 8.299 1.00 33.41 C -ATOM 700 C TYR A 95 11.758 -30.780 7.303 1.00 33.26 C -ATOM 701 O TYR A 95 12.102 -31.894 7.684 1.00 32.69 O -ATOM 702 CB TYR A 95 12.220 -29.238 9.228 1.00 34.59 C -ATOM 703 CG TYR A 95 11.655 -28.394 10.303 1.00 35.57 C -ATOM 704 CD1 TYR A 95 11.139 -28.966 11.436 1.00 38.34 C -ATOM 705 CD2 TYR A 95 11.565 -26.997 10.158 1.00 39.75 C -ATOM 706 CE1 TYR A 95 10.546 -28.178 12.458 1.00 43.11 C -ATOM 707 CE2 TYR A 95 11.001 -26.179 11.185 1.00 37.07 C -ATOM 708 CZ TYR A 95 10.483 -26.785 12.309 1.00 41.00 C -ATOM 709 OH TYR A 95 9.891 -26.041 13.315 1.00 43.63 O -ATOM 710 N LYS A 96 11.918 -30.365 6.047 1.00 33.63 N -ATOM 711 CA LYS A 96 12.630 -31.189 5.037 1.00 33.35 C -ATOM 712 C LYS A 96 13.569 -30.254 4.246 1.00 31.59 C -ATOM 713 O LYS A 96 13.305 -29.052 4.148 1.00 32.43 O -ATOM 714 CB LYS A 96 11.599 -31.793 4.040 1.00 33.99 C -ATOM 715 CG LYS A 96 10.746 -30.640 3.437 1.00 32.26 C -ATOM 716 CD LYS A 96 9.635 -31.068 2.470 1.00 35.88 C -ATOM 717 CE LYS A 96 8.526 -29.983 2.317 1.00 37.29 C -ATOM 718 NZ LYS A 96 8.863 -29.239 1.088 1.00 41.09 N -ATOM 719 N GLY A 97 14.619 -30.811 3.665 1.00 30.98 N -ATOM 720 CA GLY A 97 15.544 -30.098 2.772 1.00 30.85 C -ATOM 721 C GLY A 97 16.763 -29.416 3.473 1.00 32.10 C -ATOM 722 O GLY A 97 17.442 -28.585 2.841 1.00 30.84 O -ATOM 723 N ALA A 98 17.087 -29.778 4.716 1.00 30.47 N -ATOM 724 CA ALA A 98 18.227 -29.117 5.415 1.00 34.06 C -ATOM 725 C ALA A 98 19.534 -29.142 4.553 1.00 36.92 C -ATOM 726 O ALA A 98 20.218 -28.119 4.365 1.00 36.72 O -ATOM 727 CB ALA A 98 18.447 -29.764 6.787 1.00 33.39 C -ATOM 728 N TYR A 99 19.881 -30.320 4.014 1.00 39.59 N -ATOM 729 CA TYR A 99 21.088 -30.450 3.190 1.00 42.88 C -ATOM 730 C TYR A 99 20.812 -30.891 1.755 1.00 44.38 C -ATOM 731 O TYR A 99 21.708 -31.338 1.051 1.00 45.84 O -ATOM 732 CB TYR A 99 22.123 -31.356 3.891 1.00 46.08 C -ATOM 733 CG TYR A 99 22.468 -30.804 5.210 1.00 47.73 C -ATOM 734 CD1 TYR A 99 21.697 -31.126 6.323 1.00 48.94 C -ATOM 735 CD2 TYR A 99 23.504 -29.874 5.344 1.00 51.43 C -ATOM 736 CE1 TYR A 99 21.971 -30.563 7.538 1.00 51.26 C -ATOM 737 CE2 TYR A 99 23.797 -29.315 6.558 1.00 54.11 C -ATOM 738 CZ TYR A 99 23.007 -29.671 7.652 1.00 52.54 C -ATOM 739 OH TYR A 99 23.273 -29.143 8.901 1.00 58.01 O -ATOM 740 N THR A 100 19.574 -30.745 1.308 1.00 44.41 N -ATOM 741 CA THR A 100 19.183 -31.354 0.055 1.00 46.89 C -ATOM 742 C THR A 100 17.893 -30.708 -0.502 1.00 45.67 C -ATOM 743 O THR A 100 17.090 -30.201 0.272 1.00 44.06 O -ATOM 744 CB THR A 100 19.005 -32.912 0.293 1.00 48.59 C -ATOM 745 OG1 THR A 100 19.327 -33.616 -0.909 1.00 52.68 O -ATOM 746 CG2 THR A 100 17.561 -33.291 0.845 1.00 45.35 C -ATOM 747 N GLY A 101 17.721 -30.688 -1.822 1.00 45.90 N -ATOM 748 CA GLY A 101 16.399 -30.371 -2.387 1.00 45.44 C -ATOM 749 C GLY A 101 15.340 -31.390 -1.948 1.00 45.62 C -ATOM 750 O GLY A 101 15.559 -32.611 -2.060 1.00 46.39 O -ATOM 751 N ALA A 102 14.200 -30.930 -1.423 1.00 44.85 N -ATOM 752 CA ALA A 102 13.124 -31.870 -1.003 1.00 44.69 C -ATOM 753 C ALA A 102 11.827 -31.745 -1.867 1.00 45.69 C -ATOM 754 O ALA A 102 11.425 -30.612 -2.265 1.00 45.63 O -ATOM 755 CB ALA A 102 12.815 -31.726 0.507 1.00 42.86 C -ATOM 756 N TYR A 103 11.187 -32.891 -2.139 1.00 45.17 N -ATOM 757 CA TYR A 103 9.991 -32.926 -3.008 1.00 46.84 C -ATOM 758 C TYR A 103 8.655 -33.179 -2.313 1.00 42.27 C -ATOM 759 O TYR A 103 7.655 -32.758 -2.821 1.00 41.12 O -ATOM 760 CB TYR A 103 10.175 -33.886 -4.244 1.00 50.69 C -ATOM 761 CG TYR A 103 11.470 -33.575 -4.946 1.00 57.42 C -ATOM 762 CD1 TYR A 103 11.594 -32.433 -5.756 1.00 60.43 C -ATOM 763 CD2 TYR A 103 12.608 -34.393 -4.743 1.00 63.45 C -ATOM 764 CE1 TYR A 103 12.834 -32.128 -6.364 1.00 66.58 C -ATOM 765 CE2 TYR A 103 13.854 -34.106 -5.344 1.00 65.14 C -ATOM 766 CZ TYR A 103 13.960 -32.967 -6.149 1.00 65.38 C -ATOM 767 OH TYR A 103 15.194 -32.669 -6.740 1.00 66.77 O -ATOM 768 N SER A 104 8.666 -33.816 -1.155 1.00 38.76 N -ATOM 769 CA SER A 104 7.454 -34.333 -0.499 1.00 35.42 C -ATOM 770 C SER A 104 7.451 -34.107 0.978 1.00 32.76 C -ATOM 771 O SER A 104 8.490 -34.250 1.620 1.00 33.58 O -ATOM 772 CB SER A 104 7.378 -35.866 -0.734 1.00 35.15 C -ATOM 773 OG SER A 104 6.463 -36.450 0.197 1.00 36.61 O -ATOM 774 N GLY A 105 6.304 -33.778 1.548 1.00 30.01 N -ATOM 775 CA GLY A 105 6.189 -33.697 2.993 1.00 31.26 C -ATOM 776 C GLY A 105 6.663 -34.967 3.688 1.00 32.47 C -ATOM 777 O GLY A 105 7.090 -34.891 4.808 1.00 31.35 O -ATOM 778 N PHE A 106 6.654 -36.127 2.983 1.00 33.08 N -ATOM 779 CA PHE A 106 7.012 -37.360 3.635 1.00 35.69 C -ATOM 780 C PHE A 106 8.522 -37.488 3.854 1.00 37.91 C -ATOM 781 O PHE A 106 8.990 -38.370 4.575 1.00 39.87 O -ATOM 782 CB PHE A 106 6.339 -38.611 3.040 1.00 34.43 C -ATOM 783 CG PHE A 106 4.924 -38.750 3.478 1.00 31.40 C -ATOM 784 CD1 PHE A 106 4.623 -39.433 4.635 1.00 34.70 C -ATOM 785 CD2 PHE A 106 3.905 -38.124 2.762 1.00 29.71 C -ATOM 786 CE1 PHE A 106 3.284 -39.513 5.091 1.00 31.89 C -ATOM 787 CE2 PHE A 106 2.543 -38.182 3.186 1.00 30.58 C -ATOM 788 CZ PHE A 106 2.257 -38.889 4.362 1.00 32.99 C -ATOM 789 N GLU A 107 9.257 -36.529 3.315 1.00 38.50 N -ATOM 790 CA GLU A 107 10.650 -36.413 3.667 1.00 39.90 C -ATOM 791 C GLU A 107 10.832 -35.584 4.977 1.00 37.50 C -ATOM 792 O GLU A 107 11.897 -35.512 5.488 1.00 36.82 O -ATOM 793 CB GLU A 107 11.459 -35.833 2.492 1.00 38.79 C -ATOM 794 CG GLU A 107 11.460 -36.622 1.168 1.00 43.90 C -ATOM 795 CD GLU A 107 12.153 -35.746 -0.007 1.00 46.99 C -ATOM 796 OE1 GLU A 107 13.407 -35.461 0.112 1.00 55.17 O -ATOM 797 OE2 GLU A 107 11.472 -35.344 -1.013 1.00 48.26 O -ATOM 798 N GLY A 108 9.805 -34.964 5.517 1.00 36.12 N -ATOM 799 CA GLY A 108 10.060 -34.159 6.678 1.00 35.76 C -ATOM 800 C GLY A 108 10.208 -34.954 7.965 1.00 36.51 C -ATOM 801 O GLY A 108 9.664 -36.095 8.115 1.00 35.66 O -ATOM 802 N VAL A 109 10.969 -34.337 8.875 1.00 37.48 N -ATOM 803 CA VAL A 109 11.230 -34.804 10.231 1.00 37.94 C -ATOM 804 C VAL A 109 10.869 -33.708 11.234 1.00 38.15 C -ATOM 805 O VAL A 109 11.096 -32.514 10.978 1.00 35.69 O -ATOM 806 CB VAL A 109 12.700 -35.305 10.459 1.00 39.00 C -ATOM 807 CG1 VAL A 109 13.026 -36.593 9.653 1.00 37.74 C -ATOM 808 CG2 VAL A 109 13.735 -34.234 10.210 1.00 42.75 C -ATOM 809 N ASP A 110 10.312 -34.109 12.372 1.00 40.07 N -ATOM 810 CA ASP A 110 9.971 -33.122 13.403 1.00 43.69 C -ATOM 811 C ASP A 110 11.249 -32.855 14.297 1.00 46.09 C -ATOM 812 O ASP A 110 12.362 -33.433 14.052 1.00 44.65 O -ATOM 813 CB ASP A 110 8.667 -33.503 14.193 1.00 44.62 C -ATOM 814 CG ASP A 110 8.909 -34.548 15.408 1.00 48.82 C -ATOM 815 OD1 ASP A 110 10.011 -35.099 15.572 1.00 48.16 O -ATOM 816 OD2 ASP A 110 7.972 -34.794 16.242 1.00 54.13 O -ATOM 817 N GLU A 111 11.111 -31.971 15.275 1.00 47.75 N -ATOM 818 CA GLU A 111 12.251 -31.593 16.123 1.00 51.58 C -ATOM 819 C GLU A 111 12.987 -32.700 16.975 1.00 52.61 C -ATOM 820 O GLU A 111 14.148 -32.503 17.329 1.00 53.01 O -ATOM 821 CB GLU A 111 11.837 -30.444 17.040 1.00 53.51 C -ATOM 822 CG GLU A 111 10.662 -30.804 17.968 1.00 57.83 C -ATOM 823 CD GLU A 111 10.348 -29.655 18.895 1.00 68.06 C -ATOM 824 OE1 GLU A 111 10.316 -28.503 18.379 1.00 70.68 O -ATOM 825 OE2 GLU A 111 10.163 -29.893 20.124 1.00 71.61 O -ATOM 826 N ASN A 112 12.331 -33.821 17.303 1.00 53.33 N -ATOM 827 CA ASN A 112 13.034 -35.004 17.789 1.00 55.03 C -ATOM 828 C ASN A 112 13.436 -35.846 16.578 1.00 53.18 C -ATOM 829 O ASN A 112 13.394 -35.406 15.435 1.00 51.99 O -ATOM 830 CB ASN A 112 12.170 -35.823 18.764 1.00 57.66 C -ATOM 831 CG ASN A 112 11.247 -34.944 19.650 1.00 61.46 C -ATOM 832 OD1 ASN A 112 10.026 -34.981 19.479 1.00 65.84 O -ATOM 833 ND2 ASN A 112 11.825 -34.155 20.582 1.00 61.44 N -ATOM 834 N GLY A 113 13.775 -37.098 16.716 1.00 53.29 N -ATOM 835 CA GLY A 113 14.000 -37.723 15.362 1.00 52.63 C -ATOM 836 C GLY A 113 12.953 -37.854 14.214 1.00 48.79 C -ATOM 837 O GLY A 113 13.316 -38.345 13.099 1.00 47.81 O -ATOM 838 N THR A 114 11.684 -37.464 14.454 1.00 46.04 N -ATOM 839 CA THR A 114 10.568 -38.278 13.872 1.00 43.10 C -ATOM 840 C THR A 114 10.078 -37.958 12.471 1.00 40.63 C -ATOM 841 O THR A 114 9.524 -36.871 12.276 1.00 40.40 O -ATOM 842 CB THR A 114 9.339 -38.371 14.790 1.00 43.84 C -ATOM 843 OG1 THR A 114 9.767 -38.602 16.130 1.00 47.50 O -ATOM 844 CG2 THR A 114 8.388 -39.526 14.381 1.00 41.73 C -ATOM 845 N PRO A 115 10.191 -38.949 11.528 1.00 39.34 N -ATOM 846 CA PRO A 115 9.604 -38.833 10.169 1.00 37.90 C -ATOM 847 C PRO A 115 8.062 -38.822 10.197 1.00 36.37 C -ATOM 848 O PRO A 115 7.439 -39.508 11.046 1.00 35.24 O -ATOM 849 CB PRO A 115 10.103 -40.076 9.426 1.00 36.99 C -ATOM 850 CG PRO A 115 11.131 -40.745 10.388 1.00 39.71 C -ATOM 851 CD PRO A 115 10.834 -40.265 11.751 1.00 39.46 C -ATOM 852 N LEU A 116 7.483 -38.029 9.278 1.00 34.20 N -ATOM 853 CA LEU A 116 6.031 -37.844 9.161 1.00 32.18 C -ATOM 854 C LEU A 116 5.193 -39.142 9.258 1.00 33.22 C -ATOM 855 O LEU A 116 4.223 -39.193 10.004 1.00 32.90 O -ATOM 856 CB LEU A 116 5.691 -37.104 7.855 1.00 31.73 C -ATOM 857 CG LEU A 116 4.212 -36.793 7.639 1.00 33.19 C -ATOM 858 CD1 LEU A 116 3.622 -36.055 8.876 1.00 32.26 C -ATOM 859 CD2 LEU A 116 3.930 -36.003 6.283 1.00 28.64 C -ATOM 860 N LEU A 117 5.527 -40.192 8.511 1.00 33.22 N -ATOM 861 CA LEU A 117 4.637 -41.369 8.505 1.00 33.48 C -ATOM 862 C LEU A 117 4.649 -42.029 9.872 1.00 36.84 C -ATOM 863 O LEU A 117 3.565 -42.524 10.358 1.00 39.69 O -ATOM 864 CB LEU A 117 5.071 -42.377 7.428 1.00 34.35 C -ATOM 865 CG LEU A 117 4.382 -43.740 7.286 1.00 34.59 C -ATOM 866 CD1 LEU A 117 2.954 -43.510 6.751 1.00 35.29 C -ATOM 867 CD2 LEU A 117 5.138 -44.781 6.447 1.00 32.93 C -ATOM 868 N ASN A 118 5.849 -42.052 10.500 1.00 36.63 N -ATOM 869 CA ASN A 118 6.019 -42.602 11.873 1.00 37.99 C -ATOM 870 C ASN A 118 5.126 -41.869 12.879 1.00 37.94 C -ATOM 871 O ASN A 118 4.291 -42.495 13.516 1.00 37.97 O -ATOM 872 CB ASN A 118 7.483 -42.617 12.340 1.00 36.42 C -ATOM 873 CG ASN A 118 8.361 -43.556 11.496 1.00 39.59 C -ATOM 874 OD1 ASN A 118 8.883 -44.566 11.981 1.00 41.80 O -ATOM 875 ND2 ASN A 118 8.458 -43.263 10.203 1.00 48.18 N -ATOM 876 N TRP A 119 5.226 -40.532 12.921 1.00 35.46 N -ATOM 877 CA TRP A 119 4.396 -39.752 13.798 1.00 36.40 C -ATOM 878 C TRP A 119 2.901 -40.080 13.610 1.00 37.92 C -ATOM 879 O TRP A 119 2.184 -40.275 14.618 1.00 40.96 O -ATOM 880 CB TRP A 119 4.643 -38.285 13.570 1.00 36.23 C -ATOM 881 CG TRP A 119 4.117 -37.354 14.626 1.00 38.02 C -ATOM 882 CD1 TRP A 119 4.843 -36.789 15.669 1.00 35.36 C -ATOM 883 CD2 TRP A 119 2.772 -36.782 14.706 1.00 37.00 C -ATOM 884 NE1 TRP A 119 4.031 -35.950 16.389 1.00 38.41 N -ATOM 885 CE2 TRP A 119 2.768 -35.911 15.837 1.00 37.74 C -ATOM 886 CE3 TRP A 119 1.579 -36.942 13.945 1.00 36.48 C -ATOM 887 CZ2 TRP A 119 1.596 -35.201 16.260 1.00 40.37 C -ATOM 888 CZ3 TRP A 119 0.398 -36.233 14.361 1.00 36.60 C -ATOM 889 CH2 TRP A 119 0.430 -35.354 15.480 1.00 39.39 C -ATOM 890 N LEU A 120 2.458 -40.226 12.349 1.00 35.63 N -ATOM 891 CA LEU A 120 1.068 -40.488 12.077 1.00 36.67 C -ATOM 892 C LEU A 120 0.580 -41.908 12.540 1.00 38.27 C -ATOM 893 O LEU A 120 -0.523 -42.061 13.080 1.00 39.82 O -ATOM 894 CB LEU A 120 0.721 -40.257 10.593 1.00 34.87 C -ATOM 895 CG LEU A 120 0.940 -38.825 10.009 1.00 30.83 C -ATOM 896 CD1 LEU A 120 0.886 -38.866 8.458 1.00 31.81 C -ATOM 897 CD2 LEU A 120 -0.119 -37.808 10.581 1.00 31.83 C -ATOM 898 N ARG A 121 1.356 -42.926 12.245 1.00 37.61 N -ATOM 899 CA ARG A 121 0.975 -44.274 12.596 1.00 39.34 C -ATOM 900 C ARG A 121 0.998 -44.562 14.086 1.00 41.63 C -ATOM 901 O ARG A 121 0.296 -45.462 14.542 1.00 43.08 O -ATOM 902 CB ARG A 121 1.847 -45.253 11.860 1.00 38.56 C -ATOM 903 CG ARG A 121 1.663 -45.072 10.327 1.00 39.69 C -ATOM 904 CD ARG A 121 0.202 -45.377 9.893 1.00 38.32 C -ATOM 905 NE ARG A 121 -0.205 -46.764 10.166 1.00 42.37 N -ATOM 906 CZ ARG A 121 -1.372 -47.169 10.746 1.00 44.96 C -ATOM 907 NH1 ARG A 121 -2.345 -46.319 11.149 1.00 42.23 N -ATOM 908 NH2 ARG A 121 -1.580 -48.469 10.930 1.00 44.80 N -ATOM 909 N GLN A 122 1.823 -43.826 14.817 1.00 40.94 N -ATOM 910 CA GLN A 122 1.962 -43.989 16.241 1.00 45.41 C -ATOM 911 C GLN A 122 0.719 -43.465 16.950 1.00 45.59 C -ATOM 912 O GLN A 122 0.514 -43.680 18.146 1.00 47.23 O -ATOM 913 CB GLN A 122 3.184 -43.227 16.733 1.00 42.96 C -ATOM 914 CG GLN A 122 4.525 -43.936 16.438 1.00 47.52 C -ATOM 915 CD GLN A 122 5.751 -43.061 16.772 1.00 47.52 C -ATOM 916 OE1 GLN A 122 5.632 -42.032 17.459 1.00 54.60 O -ATOM 917 NE2 GLN A 122 6.911 -43.443 16.252 1.00 47.09 N -ATOM 918 N ARG A 123 -0.083 -42.746 16.194 1.00 45.35 N -ATOM 919 CA ARG A 123 -1.286 -42.123 16.689 1.00 46.57 C -ATOM 920 C ARG A 123 -2.479 -42.816 16.042 1.00 48.09 C -ATOM 921 O ARG A 123 -3.634 -42.352 16.108 1.00 50.66 O -ATOM 922 CB ARG A 123 -1.164 -40.614 16.411 1.00 45.96 C -ATOM 923 CG ARG A 123 -0.265 -40.006 17.484 1.00 45.09 C -ATOM 924 CD ARG A 123 0.220 -38.649 17.194 1.00 49.00 C -ATOM 925 NE ARG A 123 1.216 -38.197 18.167 1.00 51.44 N -ATOM 926 CZ ARG A 123 2.503 -38.525 18.135 1.00 52.05 C -ATOM 927 NH1 ARG A 123 2.973 -39.342 17.169 1.00 47.60 N -ATOM 928 NH2 ARG A 123 3.326 -38.030 19.082 1.00 52.08 N -ATOM 929 N GLY A 124 -2.205 -43.956 15.411 1.00 47.98 N -ATOM 930 CA GLY A 124 -3.228 -44.732 14.691 1.00 48.30 C -ATOM 931 C GLY A 124 -3.891 -44.022 13.508 1.00 48.26 C -ATOM 932 O GLY A 124 -4.969 -44.459 13.064 1.00 48.68 O -ATOM 933 N VAL A 125 -3.268 -42.944 12.984 1.00 46.50 N -ATOM 934 CA VAL A 125 -3.816 -42.264 11.804 1.00 45.78 C -ATOM 935 C VAL A 125 -3.728 -43.151 10.558 1.00 46.15 C -ATOM 936 O VAL A 125 -2.705 -43.769 10.258 1.00 47.66 O -ATOM 937 CB VAL A 125 -3.183 -40.898 11.557 1.00 44.27 C -ATOM 938 CG1 VAL A 125 -3.589 -40.347 10.153 1.00 38.75 C -ATOM 939 CG2 VAL A 125 -3.611 -39.911 12.694 1.00 42.36 C -ATOM 940 N ASP A 126 -4.807 -43.189 9.829 1.00 46.91 N -ATOM 941 CA ASP A 126 -4.950 -44.097 8.726 1.00 49.03 C -ATOM 942 C ASP A 126 -5.575 -43.366 7.500 1.00 46.80 C -ATOM 943 O ASP A 126 -5.698 -43.944 6.397 1.00 46.45 O -ATOM 944 CB ASP A 126 -5.857 -45.213 9.273 1.00 54.28 C -ATOM 945 CG ASP A 126 -6.158 -46.306 8.284 1.00 63.67 C -ATOM 946 OD1 ASP A 126 -6.548 -45.988 7.096 1.00 71.95 O -ATOM 947 OD2 ASP A 126 -6.092 -47.503 8.752 1.00 75.09 O -ATOM 948 N GLU A 127 -5.998 -42.123 7.682 1.00 45.12 N -ATOM 949 CA GLU A 127 -6.446 -41.321 6.570 1.00 48.03 C -ATOM 950 C GLU A 127 -6.046 -39.863 6.721 1.00 44.25 C -ATOM 951 O GLU A 127 -6.089 -39.302 7.839 1.00 44.55 O -ATOM 952 CB GLU A 127 -7.968 -41.471 6.308 1.00 49.71 C -ATOM 953 CG GLU A 127 -8.905 -40.937 7.417 1.00 57.17 C -ATOM 954 CD GLU A 127 -10.180 -41.835 7.654 1.00 60.23 C -ATOM 955 OE1 GLU A 127 -10.547 -42.636 6.742 1.00 70.21 O -ATOM 956 OE2 GLU A 127 -10.814 -41.761 8.754 1.00 70.61 O -ATOM 957 N VAL A 128 -5.636 -39.261 5.604 1.00 41.39 N -ATOM 958 CA VAL A 128 -5.184 -37.848 5.617 1.00 38.91 C -ATOM 959 C VAL A 128 -5.910 -36.968 4.570 1.00 38.70 C -ATOM 960 O VAL A 128 -6.263 -37.442 3.504 1.00 38.67 O -ATOM 961 CB VAL A 128 -3.594 -37.695 5.484 1.00 37.50 C -ATOM 962 CG1 VAL A 128 -2.825 -38.488 6.633 1.00 36.76 C -ATOM 963 CG2 VAL A 128 -3.136 -38.221 4.160 1.00 33.83 C -ATOM 964 N ASP A 129 -6.087 -35.691 4.915 1.00 38.71 N -ATOM 965 CA ASP A 129 -6.454 -34.596 4.029 1.00 39.63 C -ATOM 966 C ASP A 129 -5.205 -33.710 3.893 1.00 39.52 C -ATOM 967 O ASP A 129 -4.533 -33.437 4.897 1.00 39.00 O -ATOM 968 CB ASP A 129 -7.591 -33.749 4.634 1.00 39.99 C -ATOM 969 CG ASP A 129 -8.995 -34.459 4.556 1.00 43.79 C -ATOM 970 OD1 ASP A 129 -9.103 -35.572 3.970 1.00 47.57 O -ATOM 971 OD2 ASP A 129 -10.007 -33.918 5.096 1.00 45.53 O -ATOM 972 N VAL A 130 -4.940 -33.246 2.662 1.00 37.18 N -ATOM 973 CA VAL A 130 -3.823 -32.440 2.342 1.00 36.37 C -ATOM 974 C VAL A 130 -4.294 -31.055 1.789 1.00 37.53 C -ATOM 975 O VAL A 130 -5.217 -30.994 0.900 1.00 36.63 O -ATOM 976 CB VAL A 130 -2.894 -33.210 1.272 1.00 36.07 C -ATOM 977 CG1 VAL A 130 -1.684 -32.381 0.908 1.00 34.11 C -ATOM 978 CG2 VAL A 130 -2.385 -34.569 1.796 1.00 32.99 C -ATOM 979 N VAL A 131 -3.694 -29.963 2.317 1.00 34.98 N -ATOM 980 CA VAL A 131 -3.961 -28.623 1.815 1.00 34.94 C -ATOM 981 C VAL A 131 -2.631 -27.870 1.712 1.00 34.75 C -ATOM 982 O VAL A 131 -1.643 -28.374 2.221 1.00 33.43 O -ATOM 983 CB VAL A 131 -4.915 -27.865 2.737 1.00 36.80 C -ATOM 984 CG1 VAL A 131 -6.312 -28.620 2.800 1.00 36.31 C -ATOM 985 CG2 VAL A 131 -4.292 -27.667 4.114 1.00 32.48 C -ATOM 986 N GLY A 132 -2.608 -26.694 1.055 1.00 34.86 N -ATOM 987 CA GLY A 132 -1.388 -25.820 1.017 1.00 32.57 C -ATOM 988 C GLY A 132 -0.852 -25.451 -0.381 1.00 32.62 C -ATOM 989 O GLY A 132 -1.629 -25.351 -1.351 1.00 33.18 O -ATOM 990 N ILE A 133 0.471 -25.300 -0.505 1.00 31.57 N -ATOM 991 CA ILE A 133 1.160 -24.762 -1.708 1.00 32.35 C -ATOM 992 C ILE A 133 2.312 -25.697 -2.119 1.00 31.01 C -ATOM 993 O ILE A 133 3.009 -26.198 -1.275 1.00 31.17 O -ATOM 994 CB ILE A 133 1.733 -23.341 -1.350 1.00 32.93 C -ATOM 995 CG1 ILE A 133 0.681 -22.531 -0.557 1.00 36.19 C -ATOM 996 CG2 ILE A 133 2.240 -22.545 -2.582 1.00 33.18 C -ATOM 997 CD1 ILE A 133 1.215 -21.220 0.072 1.00 35.79 C -ATOM 998 N ALA A 134 2.563 -25.959 -3.380 1.00 31.87 N -ATOM 999 CA ALA A 134 1.714 -25.616 -4.486 1.00 33.10 C -ATOM 1000 C ALA A 134 0.991 -26.885 -5.006 1.00 34.02 C -ATOM 1001 O ALA A 134 1.590 -28.007 -5.085 1.00 33.32 O -ATOM 1002 CB ALA A 134 2.542 -24.962 -5.648 1.00 34.32 C -ATOM 1003 N THR A 135 -0.244 -26.680 -5.450 1.00 33.35 N -ATOM 1004 CA THR A 135 -1.042 -27.807 -6.004 1.00 36.18 C -ATOM 1005 C THR A 135 -0.240 -28.698 -6.945 1.00 36.06 C -ATOM 1006 O THR A 135 -0.378 -29.902 -6.912 1.00 34.42 O -ATOM 1007 CB THR A 135 -2.281 -27.305 -6.826 1.00 35.75 C -ATOM 1008 OG1 THR A 135 -2.983 -26.387 -6.029 1.00 35.40 O -ATOM 1009 CG2 THR A 135 -3.208 -28.467 -7.198 1.00 37.36 C -ATOM 1010 N ASP A 136 0.560 -28.051 -7.800 1.00 37.14 N -ATOM 1011 CA ASP A 136 1.241 -28.753 -8.878 1.00 37.79 C -ATOM 1012 C ASP A 136 2.628 -29.279 -8.467 1.00 36.98 C -ATOM 1013 O ASP A 136 3.308 -29.889 -9.305 1.00 36.63 O -ATOM 1014 CB ASP A 136 1.296 -27.931 -10.221 1.00 38.41 C -ATOM 1015 CG ASP A 136 1.287 -26.341 -10.060 1.00 42.52 C -ATOM 1016 OD1 ASP A 136 1.273 -25.741 -8.929 1.00 43.73 O -ATOM 1017 OD2 ASP A 136 1.351 -25.684 -11.147 1.00 41.77 O -ATOM 1018 N HIS A 137 3.055 -29.011 -7.216 1.00 34.09 N -ATOM 1019 CA HIS A 137 4.376 -29.413 -6.798 1.00 35.25 C -ATOM 1020 C HIS A 137 4.272 -30.226 -5.504 1.00 35.77 C -ATOM 1021 O HIS A 137 3.895 -31.422 -5.540 1.00 35.10 O -ATOM 1022 CB HIS A 137 5.359 -28.188 -6.742 1.00 35.06 C -ATOM 1023 CG HIS A 137 5.708 -27.686 -8.120 1.00 38.76 C -ATOM 1024 ND1 HIS A 137 5.019 -26.661 -8.754 1.00 39.53 N -ATOM 1025 CD2 HIS A 137 6.565 -28.183 -9.040 1.00 41.18 C -ATOM 1026 CE1 HIS A 137 5.473 -26.523 -9.981 1.00 42.61 C -ATOM 1027 NE2 HIS A 137 6.413 -27.434 -10.183 1.00 44.62 N -ATOM 1028 N CYS A 138 4.485 -29.573 -4.368 1.00 33.99 N -ATOM 1029 CA CYS A 138 4.646 -30.334 -3.163 1.00 34.08 C -ATOM 1030 C CYS A 138 3.328 -30.956 -2.636 1.00 32.28 C -ATOM 1031 O CYS A 138 3.351 -31.996 -1.967 1.00 29.84 O -ATOM 1032 CB CYS A 138 5.410 -29.539 -2.086 1.00 33.65 C -ATOM 1033 SG CYS A 138 5.883 -30.588 -0.649 1.00 38.97 S -ATOM 1034 N VAL A 139 2.194 -30.305 -2.929 1.00 31.69 N -ATOM 1035 CA VAL A 139 0.911 -30.861 -2.582 1.00 31.49 C -ATOM 1036 C VAL A 139 0.680 -32.203 -3.347 1.00 32.74 C -ATOM 1037 O VAL A 139 0.326 -33.232 -2.743 1.00 30.14 O -ATOM 1038 CB VAL A 139 -0.214 -29.865 -2.944 1.00 33.31 C -ATOM 1039 CG1 VAL A 139 -1.565 -30.577 -2.857 1.00 30.91 C -ATOM 1040 CG2 VAL A 139 -0.137 -28.664 -1.978 1.00 30.03 C -ATOM 1041 N ARG A 140 0.909 -32.160 -4.666 1.00 31.92 N -ATOM 1042 CA ARG A 140 0.739 -33.332 -5.493 1.00 34.86 C -ATOM 1043 C ARG A 140 1.648 -34.451 -4.913 1.00 33.91 C -ATOM 1044 O ARG A 140 1.192 -35.580 -4.713 1.00 33.35 O -ATOM 1045 CB ARG A 140 1.144 -32.980 -6.966 1.00 36.28 C -ATOM 1046 CG ARG A 140 0.952 -34.120 -8.001 1.00 37.59 C -ATOM 1047 CD ARG A 140 1.923 -33.967 -9.191 1.00 40.84 C -ATOM 1048 NE ARG A 140 3.299 -34.362 -8.824 1.00 53.42 N -ATOM 1049 CZ ARG A 140 4.410 -33.589 -8.773 1.00 57.25 C -ATOM 1050 NH1 ARG A 140 4.431 -32.286 -9.076 1.00 54.37 N -ATOM 1051 NH2 ARG A 140 5.560 -34.148 -8.414 1.00 58.23 N -ATOM 1052 N GLN A 141 2.938 -34.142 -4.735 1.00 32.35 N -ATOM 1053 CA GLN A 141 3.945 -35.138 -4.323 1.00 33.81 C -ATOM 1054 C GLN A 141 3.611 -35.741 -2.914 1.00 31.52 C -ATOM 1055 O GLN A 141 3.670 -36.946 -2.726 1.00 30.89 O -ATOM 1056 CB GLN A 141 5.399 -34.611 -4.504 1.00 34.02 C -ATOM 1057 CG GLN A 141 6.477 -35.688 -4.470 1.00 41.30 C -ATOM 1058 CD GLN A 141 6.273 -36.833 -5.562 1.00 52.14 C -ATOM 1059 OE1 GLN A 141 5.993 -38.009 -5.224 1.00 56.26 O -ATOM 1060 NE2 GLN A 141 6.394 -36.469 -6.846 1.00 49.43 N -ATOM 1061 N THR A 142 3.075 -34.913 -2.012 1.00 30.52 N -ATOM 1062 CA THR A 142 2.747 -35.323 -0.655 1.00 29.65 C -ATOM 1063 C THR A 142 1.523 -36.197 -0.658 1.00 30.35 C -ATOM 1064 O THR A 142 1.515 -37.247 -0.014 1.00 31.40 O -ATOM 1065 CB THR A 142 2.525 -34.084 0.283 1.00 29.37 C -ATOM 1066 OG1 THR A 142 3.710 -33.293 0.333 1.00 27.96 O -ATOM 1067 CG2 THR A 142 2.248 -34.508 1.657 1.00 27.40 C -ATOM 1068 N ALA A 143 0.507 -35.801 -1.425 1.00 30.27 N -ATOM 1069 CA ALA A 143 -0.704 -36.660 -1.671 1.00 30.66 C -ATOM 1070 C ALA A 143 -0.395 -38.047 -2.279 1.00 31.79 C -ATOM 1071 O ALA A 143 -0.876 -39.129 -1.772 1.00 30.34 O -ATOM 1072 CB ALA A 143 -1.754 -35.919 -2.508 1.00 29.11 C -ATOM 1073 N GLU A 144 0.384 -38.077 -3.354 1.00 31.34 N -ATOM 1074 CA GLU A 144 0.715 -39.416 -3.877 1.00 34.24 C -ATOM 1075 C GLU A 144 1.656 -40.254 -2.982 1.00 34.34 C -ATOM 1076 O GLU A 144 1.617 -41.484 -2.988 1.00 35.49 O -ATOM 1077 CB GLU A 144 1.291 -39.327 -5.271 1.00 34.67 C -ATOM 1078 CG GLU A 144 0.383 -38.533 -6.237 1.00 43.16 C -ATOM 1079 CD GLU A 144 1.044 -38.355 -7.591 1.00 51.15 C -ATOM 1080 OE1 GLU A 144 2.044 -39.059 -7.861 1.00 55.23 O -ATOM 1081 OE2 GLU A 144 0.543 -37.554 -8.394 1.00 57.88 O -ATOM 1082 N ASP A 145 2.510 -39.614 -2.204 1.00 33.67 N -ATOM 1083 CA ASP A 145 3.247 -40.397 -1.220 1.00 34.54 C -ATOM 1084 C ASP A 145 2.353 -40.948 -0.095 1.00 33.98 C -ATOM 1085 O ASP A 145 2.629 -42.014 0.431 1.00 33.03 O -ATOM 1086 CB ASP A 145 4.373 -39.540 -0.596 1.00 34.71 C -ATOM 1087 CG ASP A 145 5.613 -39.456 -1.511 1.00 40.27 C -ATOM 1088 OD1 ASP A 145 6.588 -38.749 -1.134 1.00 57.22 O -ATOM 1089 OD2 ASP A 145 5.678 -40.134 -2.566 1.00 44.38 O -ATOM 1090 N ALA A 146 1.349 -40.183 0.321 1.00 32.79 N -ATOM 1091 CA ALA A 146 0.399 -40.666 1.305 1.00 33.72 C -ATOM 1092 C ALA A 146 -0.215 -41.979 0.833 1.00 35.40 C -ATOM 1093 O ALA A 146 -0.227 -42.968 1.564 1.00 36.36 O -ATOM 1094 CB ALA A 146 -0.682 -39.591 1.610 1.00 32.88 C -ATOM 1095 N VAL A 147 -0.622 -42.031 -0.447 1.00 36.81 N -ATOM 1096 CA VAL A 147 -1.225 -43.224 -1.018 1.00 36.94 C -ATOM 1097 C VAL A 147 -0.230 -44.382 -1.197 1.00 38.02 C -ATOM 1098 O VAL A 147 -0.536 -45.479 -0.906 1.00 39.22 O -ATOM 1099 CB VAL A 147 -1.882 -42.929 -2.371 1.00 37.98 C -ATOM 1100 CG1 VAL A 147 -2.350 -44.288 -2.947 1.00 37.91 C -ATOM 1101 CG2 VAL A 147 -3.064 -41.919 -2.200 1.00 34.18 C -ATOM 1102 N ARG A 148 0.976 -44.122 -1.676 1.00 38.78 N -ATOM 1103 CA ARG A 148 2.010 -45.133 -1.781 1.00 41.26 C -ATOM 1104 C ARG A 148 2.253 -45.812 -0.419 1.00 40.95 C -ATOM 1105 O ARG A 148 2.431 -47.037 -0.387 1.00 40.73 O -ATOM 1106 CB ARG A 148 3.323 -44.501 -2.266 1.00 41.66 C -ATOM 1107 CG ARG A 148 3.530 -44.689 -3.711 1.00 52.03 C -ATOM 1108 CD ARG A 148 4.815 -43.936 -4.147 1.00 63.15 C -ATOM 1109 NE ARG A 148 4.633 -43.426 -5.520 1.00 69.56 N -ATOM 1110 CZ ARG A 148 4.457 -42.135 -5.838 1.00 70.24 C -ATOM 1111 NH1 ARG A 148 4.449 -41.206 -4.887 1.00 66.68 N -ATOM 1112 NH2 ARG A 148 4.274 -41.769 -7.112 1.00 70.99 N -ATOM 1113 N ASN A 149 2.240 -45.011 0.658 1.00 39.03 N -ATOM 1114 CA ASN A 149 2.494 -45.483 2.016 1.00 40.43 C -ATOM 1115 C ASN A 149 1.261 -46.056 2.698 1.00 43.65 C -ATOM 1116 O ASN A 149 1.245 -46.213 3.939 1.00 43.75 O -ATOM 1117 CB ASN A 149 2.994 -44.347 2.906 1.00 39.33 C -ATOM 1118 CG ASN A 149 4.385 -43.900 2.546 1.00 38.87 C -ATOM 1119 OD1 ASN A 149 5.234 -44.730 2.337 1.00 40.63 O -ATOM 1120 ND2 ASN A 149 4.626 -42.582 2.479 1.00 37.01 N -ATOM 1121 N GLY A 150 0.206 -46.322 1.925 1.00 44.94 N -ATOM 1122 CA GLY A 150 -0.956 -47.026 2.495 1.00 47.09 C -ATOM 1123 C GLY A 150 -2.029 -46.195 3.207 1.00 47.09 C -ATOM 1124 O GLY A 150 -2.893 -46.758 3.835 1.00 47.75 O -ATOM 1125 N LEU A 151 -1.984 -44.868 3.120 1.00 45.67 N -ATOM 1126 CA LEU A 151 -3.048 -44.036 3.711 1.00 45.58 C -ATOM 1127 C LEU A 151 -4.148 -43.677 2.692 1.00 46.89 C -ATOM 1128 O LEU A 151 -3.888 -43.434 1.470 1.00 46.59 O -ATOM 1129 CB LEU A 151 -2.478 -42.732 4.329 1.00 44.05 C -ATOM 1130 CG LEU A 151 -1.255 -42.798 5.271 1.00 44.14 C -ATOM 1131 CD1 LEU A 151 -0.584 -41.442 5.452 1.00 40.64 C -ATOM 1132 CD2 LEU A 151 -1.638 -43.407 6.617 1.00 41.81 C -ATOM 1133 N ALA A 152 -5.374 -43.613 3.215 1.00 48.31 N -ATOM 1134 CA ALA A 152 -6.533 -43.107 2.514 1.00 48.89 C -ATOM 1135 C ALA A 152 -6.380 -41.577 2.443 1.00 47.50 C -ATOM 1136 O ALA A 152 -6.134 -40.912 3.463 1.00 48.22 O -ATOM 1137 CB ALA A 152 -7.825 -43.543 3.279 1.00 50.46 C -ATOM 1138 N THR A 153 -6.460 -41.024 1.234 1.00 46.87 N -ATOM 1139 CA THR A 153 -5.986 -39.647 0.958 1.00 44.48 C -ATOM 1140 C THR A 153 -6.947 -38.801 0.174 1.00 43.78 C -ATOM 1141 O THR A 153 -7.324 -39.155 -0.957 1.00 42.55 O -ATOM 1142 CB THR A 153 -4.611 -39.654 0.137 1.00 43.70 C -ATOM 1143 OG1 THR A 153 -3.631 -40.431 0.843 1.00 47.66 O -ATOM 1144 CG2 THR A 153 -4.029 -38.211 -0.076 1.00 41.63 C -ATOM 1145 N ARG A 154 -7.260 -37.631 0.742 1.00 43.32 N -ATOM 1146 CA ARG A 154 -7.922 -36.530 0.001 1.00 42.27 C -ATOM 1147 C ARG A 154 -7.052 -35.276 -0.104 1.00 40.10 C -ATOM 1148 O ARG A 154 -6.346 -34.929 0.830 1.00 38.31 O -ATOM 1149 CB ARG A 154 -9.282 -36.116 0.616 1.00 41.13 C -ATOM 1150 CG ARG A 154 -10.139 -37.296 1.058 1.00 47.77 C -ATOM 1151 CD ARG A 154 -11.589 -36.911 1.366 1.00 49.00 C -ATOM 1152 NE ARG A 154 -11.628 -36.139 2.594 1.00 53.25 N -ATOM 1153 CZ ARG A 154 -12.664 -35.451 3.052 1.00 54.93 C -ATOM 1154 NH1 ARG A 154 -13.830 -35.450 2.424 1.00 54.69 N -ATOM 1155 NH2 ARG A 154 -12.512 -34.763 4.174 1.00 57.19 N -ATOM 1156 N VAL A 155 -7.177 -34.598 -1.252 1.00 39.51 N -ATOM 1157 CA VAL A 155 -6.868 -33.170 -1.383 1.00 36.65 C -ATOM 1158 C VAL A 155 -8.142 -32.297 -1.414 1.00 37.45 C -ATOM 1159 O VAL A 155 -9.089 -32.560 -2.220 1.00 38.98 O -ATOM 1160 CB VAL A 155 -5.972 -32.921 -2.638 1.00 35.32 C -ATOM 1161 CG1 VAL A 155 -5.709 -31.424 -2.796 1.00 33.26 C -ATOM 1162 CG2 VAL A 155 -4.663 -33.656 -2.473 1.00 34.04 C -ATOM 1163 N LEU A 156 -8.148 -31.265 -0.563 1.00 35.36 N -ATOM 1164 CA LEU A 156 -9.199 -30.257 -0.514 1.00 36.92 C -ATOM 1165 C LEU A 156 -8.813 -29.092 -1.457 1.00 36.03 C -ATOM 1166 O LEU A 156 -8.103 -28.145 -1.068 1.00 33.37 O -ATOM 1167 CB LEU A 156 -9.495 -29.797 0.924 1.00 35.36 C -ATOM 1168 CG LEU A 156 -9.616 -30.927 1.969 1.00 38.95 C -ATOM 1169 CD1 LEU A 156 -9.964 -30.279 3.308 1.00 35.63 C -ATOM 1170 CD2 LEU A 156 -10.689 -32.089 1.625 1.00 37.62 C -ATOM 1171 N VAL A 157 -9.222 -29.275 -2.718 1.00 36.39 N -ATOM 1172 CA VAL A 157 -8.721 -28.503 -3.881 1.00 36.30 C -ATOM 1173 C VAL A 157 -8.950 -27.029 -3.734 1.00 37.49 C -ATOM 1174 O VAL A 157 -8.090 -26.227 -4.160 1.00 38.16 O -ATOM 1175 CB VAL A 157 -9.291 -28.967 -5.233 1.00 36.23 C -ATOM 1176 CG1 VAL A 157 -8.718 -30.294 -5.614 1.00 38.89 C -ATOM 1177 CG2 VAL A 157 -10.811 -29.017 -5.219 1.00 38.90 C -ATOM 1178 N ASP A 158 -10.032 -26.646 -3.067 1.00 37.69 N -ATOM 1179 CA ASP A 158 -10.288 -25.240 -2.814 1.00 39.82 C -ATOM 1180 C ASP A 158 -9.292 -24.624 -1.828 1.00 39.66 C -ATOM 1181 O ASP A 158 -9.197 -23.396 -1.776 1.00 39.24 O -ATOM 1182 CB ASP A 158 -11.722 -25.008 -2.336 1.00 43.67 C -ATOM 1183 CG ASP A 158 -12.007 -25.658 -0.944 1.00 50.06 C -ATOM 1184 OD1 ASP A 158 -11.674 -26.871 -0.773 1.00 45.75 O -ATOM 1185 OD2 ASP A 158 -12.570 -24.937 -0.041 1.00 54.89 O -ATOM 1186 N LEU A 159 -8.503 -25.452 -1.108 1.00 37.17 N -ATOM 1187 CA LEU A 159 -7.600 -24.966 -0.090 1.00 36.09 C -ATOM 1188 C LEU A 159 -6.156 -25.248 -0.491 1.00 34.99 C -ATOM 1189 O LEU A 159 -5.318 -25.541 0.352 1.00 35.09 O -ATOM 1190 CB LEU A 159 -7.929 -25.624 1.266 1.00 36.04 C -ATOM 1191 CG LEU A 159 -9.197 -25.105 2.018 1.00 40.99 C -ATOM 1192 CD1 LEU A 159 -9.515 -25.906 3.319 1.00 40.79 C -ATOM 1193 CD2 LEU A 159 -9.202 -23.555 2.291 1.00 40.84 C -ATOM 1194 N THR A 160 -5.891 -25.201 -1.790 1.00 35.91 N -ATOM 1195 CA THR A 160 -4.551 -25.272 -2.412 1.00 36.17 C -ATOM 1196 C THR A 160 -4.403 -24.061 -3.321 1.00 36.91 C -ATOM 1197 O THR A 160 -5.383 -23.404 -3.645 1.00 35.17 O -ATOM 1198 CB THR A 160 -4.298 -26.625 -3.213 1.00 37.08 C -ATOM 1199 OG1 THR A 160 -5.193 -26.701 -4.332 1.00 40.49 O -ATOM 1200 CG2 THR A 160 -4.571 -27.836 -2.325 1.00 32.40 C -ATOM 1201 N ALA A 161 -3.164 -23.737 -3.662 1.00 36.55 N -ATOM 1202 CA ALA A 161 -2.849 -22.661 -4.604 1.00 37.38 C -ATOM 1203 C ALA A 161 -1.803 -23.221 -5.561 1.00 36.93 C -ATOM 1204 O ALA A 161 -0.762 -23.698 -5.125 1.00 36.76 O -ATOM 1205 CB ALA A 161 -2.304 -21.372 -3.863 1.00 36.79 C -ATOM 1206 N GLY A 162 -2.099 -23.239 -6.856 1.00 38.29 N -ATOM 1207 CA GLY A 162 -1.164 -23.777 -7.854 1.00 37.34 C -ATOM 1208 C GLY A 162 -0.563 -22.641 -8.669 1.00 38.55 C -ATOM 1209 O GLY A 162 -1.133 -21.578 -8.743 1.00 39.00 O -ATOM 1210 N VAL A 163 0.562 -22.940 -9.319 1.00 39.33 N -ATOM 1211 CA VAL A 163 1.440 -21.996 -9.954 1.00 41.56 C -ATOM 1212 C VAL A 163 0.854 -21.542 -11.286 1.00 43.84 C -ATOM 1213 O VAL A 163 0.749 -20.379 -11.558 1.00 44.33 O -ATOM 1214 CB VAL A 163 2.812 -22.622 -10.146 1.00 41.31 C -ATOM 1215 CG1 VAL A 163 3.647 -21.781 -11.115 1.00 43.46 C -ATOM 1216 CG2 VAL A 163 3.529 -22.668 -8.813 1.00 39.75 C -ATOM 1217 N SER A 164 0.345 -22.482 -12.059 1.00 45.21 N -ATOM 1218 CA SER A 164 -0.178 -22.149 -13.322 1.00 47.16 C -ATOM 1219 C SER A 164 -1.409 -23.027 -13.553 1.00 47.36 C -ATOM 1220 O SER A 164 -1.508 -24.115 -12.984 1.00 47.37 O -ATOM 1221 CB SER A 164 0.901 -22.467 -14.332 1.00 48.04 C -ATOM 1222 OG SER A 164 0.290 -22.643 -15.585 1.00 52.92 O -ATOM 1223 N ALA A 165 -2.341 -22.552 -14.359 1.00 46.57 N -ATOM 1224 CA ALA A 165 -3.517 -23.323 -14.727 1.00 45.66 C -ATOM 1225 C ALA A 165 -3.237 -24.629 -15.477 1.00 45.85 C -ATOM 1226 O ALA A 165 -3.876 -25.666 -15.164 1.00 46.85 O -ATOM 1227 CB ALA A 165 -4.404 -22.505 -15.528 1.00 46.51 C -ATOM 1228 N ASP A 166 -2.323 -24.602 -16.443 1.00 44.79 N -ATOM 1229 CA ASP A 166 -2.003 -25.796 -17.247 1.00 46.39 C -ATOM 1230 C ASP A 166 -1.317 -26.926 -16.473 1.00 43.18 C -ATOM 1231 O ASP A 166 -1.740 -28.063 -16.543 1.00 42.56 O -ATOM 1232 CB ASP A 166 -1.205 -25.448 -18.511 1.00 49.22 C -ATOM 1233 CG ASP A 166 0.214 -24.919 -18.206 1.00 56.70 C -ATOM 1234 OD1 ASP A 166 0.544 -24.649 -17.014 1.00 64.53 O -ATOM 1235 OD2 ASP A 166 1.028 -24.771 -19.166 1.00 66.21 O -ATOM 1236 N THR A 167 -0.264 -26.596 -15.754 1.00 40.91 N -ATOM 1237 CA THR A 167 0.338 -27.516 -14.816 1.00 40.65 C -ATOM 1238 C THR A 167 -0.580 -27.960 -13.630 1.00 38.44 C -ATOM 1239 O THR A 167 -0.437 -29.078 -13.155 1.00 40.02 O -ATOM 1240 CB THR A 167 1.686 -26.956 -14.282 1.00 39.49 C -ATOM 1241 OG1 THR A 167 1.458 -25.732 -13.583 1.00 40.06 O -ATOM 1242 CG2 THR A 167 2.624 -26.653 -15.462 1.00 42.35 C -ATOM 1243 N THR A 168 -1.485 -27.121 -13.151 1.00 35.92 N -ATOM 1244 CA THR A 168 -2.424 -27.567 -12.117 1.00 35.70 C -ATOM 1245 C THR A 168 -3.418 -28.639 -12.607 1.00 37.30 C -ATOM 1246 O THR A 168 -3.648 -29.657 -11.903 1.00 38.22 O -ATOM 1247 CB THR A 168 -3.067 -26.373 -11.497 1.00 33.85 C -ATOM 1248 OG1 THR A 168 -2.022 -25.567 -10.944 1.00 34.23 O -ATOM 1249 CG2 THR A 168 -4.068 -26.722 -10.402 1.00 35.59 C -ATOM 1250 N VAL A 169 -3.920 -28.467 -13.823 1.00 39.03 N -ATOM 1251 CA VAL A 169 -4.743 -29.479 -14.506 1.00 41.74 C -ATOM 1252 C VAL A 169 -3.994 -30.781 -14.611 1.00 41.64 C -ATOM 1253 O VAL A 169 -4.545 -31.784 -14.224 1.00 43.42 O -ATOM 1254 CB VAL A 169 -5.149 -29.102 -16.029 1.00 42.48 C -ATOM 1255 CG1 VAL A 169 -6.236 -30.041 -16.503 1.00 47.06 C -ATOM 1256 CG2 VAL A 169 -5.701 -27.800 -16.114 1.00 43.72 C -ATOM 1257 N ALA A 170 -2.786 -30.777 -15.219 1.00 42.13 N -ATOM 1258 CA ALA A 170 -1.941 -32.012 -15.329 1.00 41.83 C -ATOM 1259 C ALA A 170 -1.747 -32.645 -13.973 1.00 40.42 C -ATOM 1260 O ALA A 170 -1.830 -33.857 -13.835 1.00 41.17 O -ATOM 1261 CB ALA A 170 -0.590 -31.767 -15.989 1.00 42.43 C -ATOM 1262 N ALA A 171 -1.553 -31.829 -12.957 1.00 38.36 N -ATOM 1263 CA ALA A 171 -1.301 -32.389 -11.627 1.00 37.53 C -ATOM 1264 C ALA A 171 -2.592 -33.052 -11.049 1.00 37.57 C -ATOM 1265 O ALA A 171 -2.561 -34.169 -10.532 1.00 37.65 O -ATOM 1266 CB ALA A 171 -0.696 -31.341 -10.670 1.00 34.73 C -ATOM 1267 N LEU A 172 -3.717 -32.364 -11.125 1.00 38.50 N -ATOM 1268 CA LEU A 172 -4.998 -32.936 -10.652 1.00 39.65 C -ATOM 1269 C LEU A 172 -5.274 -34.242 -11.402 1.00 41.82 C -ATOM 1270 O LEU A 172 -5.569 -35.276 -10.744 1.00 40.35 O -ATOM 1271 CB LEU A 172 -6.177 -31.960 -10.801 1.00 38.76 C -ATOM 1272 CG LEU A 172 -6.063 -30.708 -9.979 1.00 36.31 C -ATOM 1273 CD1 LEU A 172 -6.979 -29.446 -10.428 1.00 39.12 C -ATOM 1274 CD2 LEU A 172 -6.184 -30.991 -8.539 1.00 34.33 C -ATOM 1275 N GLU A 173 -5.127 -34.255 -12.735 1.00 43.73 N -ATOM 1276 CA GLU A 173 -5.275 -35.598 -13.381 1.00 49.14 C -ATOM 1277 C GLU A 173 -4.293 -36.723 -12.853 1.00 47.60 C -ATOM 1278 O GLU A 173 -4.702 -37.857 -12.735 1.00 48.07 O -ATOM 1279 CB GLU A 173 -5.181 -35.609 -14.910 1.00 50.05 C -ATOM 1280 CG GLU A 173 -5.446 -34.335 -15.665 1.00 56.70 C -ATOM 1281 CD GLU A 173 -5.477 -34.646 -17.170 1.00 60.73 C -ATOM 1282 OE1 GLU A 173 -5.066 -35.798 -17.505 1.00 73.24 O -ATOM 1283 OE2 GLU A 173 -5.933 -33.802 -18.003 1.00 68.56 O -ATOM 1284 N GLU A 174 -3.015 -36.419 -12.600 1.00 45.95 N -ATOM 1285 CA GLU A 174 -2.086 -37.463 -12.195 1.00 47.56 C -ATOM 1286 C GLU A 174 -2.454 -37.939 -10.766 1.00 45.76 C -ATOM 1287 O GLU A 174 -2.220 -39.089 -10.415 1.00 45.83 O -ATOM 1288 CB GLU A 174 -0.585 -37.050 -12.282 1.00 47.66 C -ATOM 1289 CG GLU A 174 -0.031 -36.197 -13.535 1.00 57.75 C -ATOM 1290 CD GLU A 174 -0.349 -36.746 -14.983 1.00 74.34 C -ATOM 1291 OE1 GLU A 174 0.149 -37.881 -15.321 1.00 79.93 O -ATOM 1292 OE2 GLU A 174 -1.077 -36.034 -15.803 1.00 77.32 O -ATOM 1293 N MET A 175 -3.043 -37.064 -9.959 1.00 45.02 N -ATOM 1294 CA MET A 175 -3.462 -37.405 -8.616 1.00 45.49 C -ATOM 1295 C MET A 175 -4.631 -38.433 -8.648 1.00 48.48 C -ATOM 1296 O MET A 175 -4.570 -39.493 -7.982 1.00 48.35 O -ATOM 1297 CB MET A 175 -3.800 -36.154 -7.797 1.00 43.41 C -ATOM 1298 CG MET A 175 -2.592 -35.396 -7.185 1.00 41.86 C -ATOM 1299 SD MET A 175 -2.987 -34.151 -5.896 1.00 44.72 S -ATOM 1300 CE MET A 175 -3.105 -32.621 -6.853 1.00 36.21 C -ATOM 1301 N ARG A 176 -5.666 -38.175 -9.447 1.00 50.68 N -ATOM 1302 CA ARG A 176 -6.705 -39.209 -9.666 1.00 53.17 C -ATOM 1303 C ARG A 176 -6.159 -40.569 -10.168 1.00 53.96 C -ATOM 1304 O ARG A 176 -6.531 -41.583 -9.633 1.00 54.46 O -ATOM 1305 CB ARG A 176 -7.794 -38.706 -10.595 1.00 55.39 C -ATOM 1306 CG ARG A 176 -8.761 -37.737 -9.971 1.00 58.04 C -ATOM 1307 CD ARG A 176 -9.802 -37.324 -11.029 1.00 62.82 C -ATOM 1308 NE ARG A 176 -11.065 -38.066 -10.959 1.00 67.13 N -ATOM 1309 CZ ARG A 176 -11.843 -38.337 -12.014 1.00 69.50 C -ATOM 1310 NH1 ARG A 176 -11.478 -37.981 -13.233 1.00 70.62 N -ATOM 1311 NH2 ARG A 176 -12.986 -38.979 -11.865 1.00 71.81 N -ATOM 1312 N THR A 177 -5.270 -40.571 -11.168 1.00 54.38 N -ATOM 1313 CA THR A 177 -4.644 -41.808 -11.703 1.00 56.84 C -ATOM 1314 C THR A 177 -3.778 -42.553 -10.645 1.00 55.81 C -ATOM 1315 O THR A 177 -3.546 -43.786 -10.710 1.00 58.30 O -ATOM 1316 CB THR A 177 -3.759 -41.467 -12.946 1.00 57.99 C -ATOM 1317 OG1 THR A 177 -4.538 -40.751 -13.911 1.00 59.58 O -ATOM 1318 CG2 THR A 177 -3.127 -42.716 -13.601 1.00 58.67 C -ATOM 1319 N ALA A 178 -3.316 -41.817 -9.650 1.00 52.51 N -ATOM 1320 CA ALA A 178 -2.673 -42.439 -8.479 1.00 50.30 C -ATOM 1321 C ALA A 178 -3.722 -42.764 -7.401 1.00 49.28 C -ATOM 1322 O ALA A 178 -3.368 -43.264 -6.375 1.00 48.42 O -ATOM 1323 CB ALA A 178 -1.573 -41.546 -7.906 1.00 46.09 C -ATOM 1324 N SER A 179 -4.992 -42.427 -7.620 1.00 49.54 N -ATOM 1325 CA SER A 179 -6.088 -42.754 -6.648 1.00 50.71 C -ATOM 1326 C SER A 179 -6.328 -41.850 -5.398 1.00 49.21 C -ATOM 1327 O SER A 179 -6.984 -42.264 -4.432 1.00 51.25 O -ATOM 1328 CB SER A 179 -6.040 -44.257 -6.247 1.00 52.83 C -ATOM 1329 OG SER A 179 -5.013 -44.469 -5.294 1.00 54.48 O -ATOM 1330 N VAL A 180 -5.824 -40.619 -5.433 1.00 45.18 N -ATOM 1331 CA VAL A 180 -6.249 -39.558 -4.539 1.00 43.34 C -ATOM 1332 C VAL A 180 -7.636 -39.018 -4.894 1.00 43.73 C -ATOM 1333 O VAL A 180 -7.948 -38.765 -6.055 0.63 41.39 O -ATOM 1334 CB VAL A 180 -5.237 -38.336 -4.604 1.00 41.96 C -ATOM 1335 CG1 VAL A 180 -5.604 -37.220 -3.582 1.00 41.10 C -ATOM 1336 CG2 VAL A 180 -3.783 -38.809 -4.499 1.00 41.52 C -ATOM 1337 N GLU A 181 -8.396 -38.741 -3.853 1.00 44.78 N -ATOM 1338 CA GLU A 181 -9.708 -38.176 -3.907 1.00 48.82 C -ATOM 1339 C GLU A 181 -9.661 -36.632 -3.823 1.00 47.31 C -ATOM 1340 O GLU A 181 -9.144 -36.092 -2.829 1.00 46.99 O -ATOM 1341 CB GLU A 181 -10.506 -38.737 -2.712 1.00 50.43 C -ATOM 1342 CG GLU A 181 -11.737 -37.873 -2.261 1.00 54.49 C -ATOM 1343 CD GLU A 181 -12.783 -38.646 -1.347 1.00 59.12 C -ATOM 1344 OE1 GLU A 181 -12.390 -39.709 -0.768 1.00 65.09 O -ATOM 1345 OE2 GLU A 181 -13.978 -38.183 -1.213 1.00 63.96 O -ATOM 1346 N LEU A 182 -10.209 -35.948 -4.844 1.00 45.65 N -ATOM 1347 CA LEU A 182 -10.220 -34.476 -4.982 1.00 44.92 C -ATOM 1348 C LEU A 182 -11.598 -33.899 -4.719 1.00 46.43 C -ATOM 1349 O LEU A 182 -12.548 -34.154 -5.500 1.00 48.03 O -ATOM 1350 CB LEU A 182 -9.753 -34.088 -6.381 1.00 43.79 C -ATOM 1351 CG LEU A 182 -8.510 -34.817 -6.936 1.00 44.91 C -ATOM 1352 CD1 LEU A 182 -8.287 -34.560 -8.395 1.00 41.26 C -ATOM 1353 CD2 LEU A 182 -7.210 -34.439 -6.110 1.00 40.92 C -ATOM 1354 N VAL A 183 -11.741 -33.176 -3.605 1.00 46.58 N -ATOM 1355 CA VAL A 183 -13.057 -32.706 -3.142 1.00 49.32 C -ATOM 1356 C VAL A 183 -12.928 -31.246 -2.746 1.00 48.79 C -ATOM 1357 O VAL A 183 -11.837 -30.782 -2.622 1.00 48.06 O -ATOM 1358 CB VAL A 183 -13.578 -33.534 -1.925 1.00 50.11 C -ATOM 1359 CG1 VAL A 183 -13.835 -34.906 -2.339 1.00 53.22 C -ATOM 1360 CG2 VAL A 183 -12.533 -33.615 -0.840 1.00 48.81 C -ATOM 1361 N CYS A 184 -14.022 -30.527 -2.546 1.00 50.45 N -ATOM 1362 CA CYS A 184 -13.974 -29.264 -1.807 1.00 52.11 C -ATOM 1363 C CYS A 184 -14.252 -29.479 -0.330 1.00 52.75 C -ATOM 1364 O CYS A 184 -14.929 -30.432 0.030 1.00 53.18 O -ATOM 1365 CB CYS A 184 -14.988 -28.256 -2.335 1.00 54.02 C -ATOM 1366 SG CYS A 184 -14.538 -27.477 -3.956 1.00 59.34 S -ATOM 1367 N SER A 185 -13.735 -28.576 0.507 1.00 52.59 N -ATOM 1368 CA SER A 185 -13.647 -28.763 1.971 1.00 53.71 C -ATOM 1369 C SER A 185 -15.007 -28.626 2.657 1.00 56.99 C -ATOM 1370 O SER A 185 -15.727 -27.663 2.362 1.00 59.68 O -ATOM 1371 CB SER A 185 -12.680 -27.762 2.574 1.00 51.73 C -ATOM 1372 OG SER A 185 -13.119 -26.421 2.394 1.00 51.63 O -TER 1373 SER A 185 -HETATM 1374 FE FE2 A 188 13.286 -26.080 -1.638 1.00 37.12 FE -HETATM 1375 O HOH A 189 6.946 -19.746 11.724 1.00 40.65 O -HETATM 1376 O HOH A 190 -2.972 -19.849 -6.614 1.00 61.02 O -HETATM 1377 O HOH A 191 13.782 -13.999 3.314 1.00 38.35 O -HETATM 1378 O HOH A 192 2.845 -25.337 6.448 1.00 29.64 O -HETATM 1379 O HOH A 193 14.220 -14.302 10.194 1.00 53.38 O -HETATM 1380 O HOH A 194 -6.043 -18.438 -2.652 1.00 36.02 O -HETATM 1381 O HOH A 195 -0.796 -18.581 -8.866 1.00 43.41 O -HETATM 1382 O HOH A 196 18.656 -32.840 4.410 1.00 38.02 O -HETATM 1383 O HOH A 197 -3.119 -18.725 16.252 1.00 55.79 O -HETATM 1384 O HOH A 198 -1.996 -34.589 -17.838 1.00 60.11 O -HETATM 1385 O HOH A 199 9.489 -45.228 15.281 1.00 34.26 O -HETATM 1386 O HOH A 200 9.059 -41.530 17.628 1.00 53.30 O -HETATM 1387 O HOH A 201 12.430 -14.523 -6.829 1.00 46.59 O -HETATM 1388 O HOH A 202 6.213 -26.023 -1.493 1.00 42.77 O -HETATM 1389 O HOH A 203 -14.402 -38.284 -14.114 1.00 65.13 O -HETATM 1390 O HOH A 204 -15.440 -18.979 7.442 1.00 80.49 O -HETATM 1391 O HOH A 205 15.163 -33.234 3.729 1.00 41.77 O -HETATM 1392 O HOH A 206 21.542 -24.122 -12.352 1.00 72.10 O -HETATM 1393 O HOH A 207 2.541 -12.004 1.286 1.00 56.57 O -HETATM 1394 O HOH A 208 -11.942 -37.088 -6.707 1.00 59.37 O -HETATM 1395 O HOH A 209 11.166 -40.474 3.439 1.00 53.02 O -HETATM 1396 O HOH A 210 14.676 -17.279 2.456 1.00 34.75 O -HETATM 1397 O HOH A 211 4.178 -43.653 20.289 1.00 64.49 O -HETATM 1398 O HOH A 212 4.310 -18.652 -8.964 1.00 47.38 O -HETATM 1399 O HOH A 213 -7.519 -36.741 18.945 1.00 63.57 O -HETATM 1400 O HOH A 214 -9.074 -39.655 3.335 1.00 71.88 O -HETATM 1401 O HOH A 215 6.678 -23.440 -6.165 1.00 53.75 O -HETATM 1402 O HOH A 216 -15.735 -34.212 5.340 1.00 67.90 O -HETATM 1403 O HOH A 217 5.467 -26.823 -3.766 1.00 31.70 O -HETATM 1404 O HOH A 218 4.599 -11.343 -5.411 1.00 52.01 O -HETATM 1405 O HOH A 219 2.098 -30.502 -13.696 1.00 30.30 O -HETATM 1406 O HOH A 220 11.614 -27.875 -3.132 1.00 37.61 O -HETATM 1407 O HOH A 221 13.003 -28.265 -1.134 1.00 36.18 O -HETATM 1408 O HOH A 222 7.326 -31.218 -5.075 1.00 40.29 O -HETATM 1409 O HOH A 223 25.580 -20.071 -8.613 1.00 67.41 O -HETATM 1410 O HOH A 224 2.166 -45.495 19.887 1.00 51.36 O -HETATM 1411 O HOH A 225 7.582 -40.265 6.502 1.00 33.55 O -HETATM 1412 O HOH A 226 -1.335 -38.384 21.044 1.00 57.81 O -HETATM 1413 O HOH A 227 0.000 -36.761 20.914 1.00 57.97 O -HETATM 1414 O HOH A 228 -3.631 -37.007 21.533 1.00 62.33 O -HETATM 1415 O HOH A 229 -0.915 -41.593 20.969 1.00 67.00 O -HETATM 1416 O HOH A 230 16.400 -29.342 -6.790 1.00 50.68 O -HETATM 1417 O HOH A 231 0.512 -42.783 -5.456 1.00 46.68 O -HETATM 1418 O HOH A 232 -3.036 -45.848 -12.532 1.00 41.85 O -CONECT 358 1374 -CONECT 379 1374 -CONECT 424 1374 -CONECT 535 1374 -CONECT 1374 358 379 424 535 -CONECT 1374 1407 -CONECT 1407 1374 -MASTER 426 0 1 8 6 0 2 6 1417 1 7 15 -END diff --git a/scripts/aa_index_scripts/ADD_aa_header.csv b/scripts/aa_index_scripts/ADD_aa_header.csv new file mode 100644 index 0000000..5d2801f --- /dev/null +++ b/scripts/aa_index_scripts/ADD_aa_header.csv @@ -0,0 +1 @@ +mutationinformation,ALTS910101,AZAE970101,AZAE970102,BASU010101,BENS940101,BENS940102,BENS940103,BENS940104,BETM990101,BLAJ010101,BONM030101,BONM030102,BONM030103,BONM030104,BONM030105,BONM030106,BRYS930101,CROG050101,CSEM940101,DAYM780301,DAYM780302,DOSZ010101,DOSZ010102,DOSZ010103,DOSZ010104,FEND850101,FITW660101,GEOD900101,GIAG010101,GODA950101,GONG920101,GRAR740104,HENS920101,HENS920102,HENS920103,HENS920104,JOHM930101,JOND920103,JOND940101,KANM000101,KAPO950101,KESO980101,KESO980102,KOLA920101,KOLA930101,KOSJ950100_RSA_SST,KOSJ950100_SST,KOSJ950110_RSA,KOSJ950115,LEVJ860101,LINK010101,LIWA970101,LUTR910101,LUTR910102,LUTR910103,LUTR910104,LUTR910105,LUTR910106,LUTR910107,LUTR910108,LUTR910109,MCLA710101,MCLA720101,MEHP950101,MEHP950102,MEHP950103,MICC010101,MIRL960101,MIYS850102,MIYS850103,MIYS930101,MIYS960101,MIYS960102,MIYS960103,MIYS990106,MIYS990107,MIYT790101,MOHR870101,MOOG990101,MUET010101,MUET020101,MUET020102,NAOD960101,NGPC000101,NIEK910101,NIEK910102,OGAK980101,OVEJ920100_RSA,OVEJ920101,OVEJ920102,OVEJ920103,PARB960101,PARB960102,PRLA000101,PRLA000102,QUIB020101,QU_C930101,QU_C930102,QU_C930103,RIER950101,RISJ880101,ROBB790102,RUSR970101,RUSR970102,RUSR970103,SIMK990101,SIMK990102,SIMK990103,SIMK990104,SIMK990105,SKOJ000101,SKOJ000102,SKOJ970101,TANS760101,TANS760102,THOP960101,TOBD000101,TOBD000102,TUDE900101,VENM980101,VOGG950101,WEIL970101,WEIL970102,ZHAC000101,ZHAC000102,ZHAC000103,ZHAC000104,ZHAC000105,ZHAC000106 diff --git a/scripts/aa_index_scripts/aa_header.csv b/scripts/aa_index_scripts/aa_header.csv new file mode 100644 index 0000000..acdac04 --- /dev/null +++ b/scripts/aa_index_scripts/aa_header.csv @@ -0,0 +1 @@ +ALTS910101,AZAE970101,AZAE970102,BASU010101,BENS940101,BENS940102,BENS940103,BENS940104,BETM990101,BLAJ010101,BONM030101,BONM030102,BONM030103,BONM030104,BONM030105,BONM030106,BRYS930101,CROG050101,CSEM940101,DAYM780301,DAYM780302,DOSZ010101,DOSZ010102,DOSZ010103,DOSZ010104,FEND850101,FITW660101,GEOD900101,GIAG010101,GODA950101,GONG920101,GRAR740104,HENS920101,HENS920102,HENS920103,HENS920104,JOHM930101,JOND920103,JOND940101,KANM000101,KAPO950101,KESO980101,KESO980102,KOLA920101,KOLA930101,KOSJ950100_RSA_SST,KOSJ950100_SST,KOSJ950110_RSA,KOSJ950115,LEVJ860101,LINK010101,LIWA970101,LUTR910101,LUTR910102,LUTR910103,LUTR910104,LUTR910105,LUTR910106,LUTR910107,LUTR910108,LUTR910109,MCLA710101,MCLA720101,MEHP950101,MEHP950102,MEHP950103,MICC010101,MIRL960101,MIYS850102,MIYS850103,MIYS930101,MIYS960101,MIYS960102,MIYS960103,MIYS990106,MIYS990107,MIYT790101,MOHR870101,MOOG990101,MUET010101,MUET020101,MUET020102,NAOD960101,NGPC000101,NIEK910101,NIEK910102,OGAK980101,OVEJ920100_RSA,OVEJ920101,OVEJ920102,OVEJ920103,PARB960101,PARB960102,PRLA000101,PRLA000102,QUIB020101,QU_C930101,QU_C930102,QU_C930103,RIER950101,RISJ880101,ROBB790102,RUSR970101,RUSR970102,RUSR970103,SIMK990101,SIMK990102,SIMK990103,SIMK990104,SIMK990105,SKOJ000101,SKOJ000102,SKOJ970101,TANS760101,TANS760102,THOP960101,TOBD000101,TOBD000102,TUDE900101,VENM980101,VOGG950101,WEIL970101,WEIL970102,ZHAC000101,ZHAC000102,ZHAC000103,ZHAC000104,ZHAC000105,ZHAC000106 diff --git a/scripts/aa_index_scripts/aa_headerMapping.sh b/scripts/aa_index_scripts/aa_headerMapping.sh new file mode 100644 index 0000000..b8ab645 --- /dev/null +++ b/scripts/aa_index_scripts/aa_headerMapping.sh @@ -0,0 +1,10 @@ +#!/bin/sh + +# get the list of AA indices and then combine these into one file +wget -c https://www.genome.jp/aaindex/AAindex/list_of_indices https://www.genome.jp/aaindex/AAindex/list_of_potentials https://www.genome.jp/aaindex/AAindex/list_of_matrices +cat list_of_* > combined_aa_list + +# get the description for the header used in our script +for i in $(cat aa_headerT.csv); do + grep $i combined_aa_list >> aa_headerNames +done diff --git a/scripts/aa_index_scripts/aa_headerNames.txt b/scripts/aa_index_scripts/aa_headerNames.txt new file mode 100644 index 0000000..2e0045f --- /dev/null +++ b/scripts/aa_index_scripts/aa_headerNames.txt @@ -0,0 +1,125 @@ +ALTS910101 The PAM-120 matrix (Altschul, 1991) +AZAE970101 The single residue substitution matrix from interchanges of spatially neighbouring residues (Azarya-Sprinzak et al., 1997) +AZAE970102 The substitution matrix derived from spatially conserved motifs (Azarya-Sprinzak et al., 1997) +BASU010101 Optimization-based potential derived by the modified perceptron criterion +BENS940101 Log-odds scoring matrix collected in 6.4-8.7 PAM (Benner et al., 1994) +BENS940102 Log-odds scoring matrix collected in 22-29 PAM (Benner et al., 1994) +BENS940103 Log-odds scoring matrix collected in 74-100 PAM (Benner et al., 1994) +BENS940104 Genetic code matrix (Benner et al., 1994) +BETM990101 Modified version of the Miyazawa-Jernigan transfer energy +BLAJ010101 Matrix built from structural superposition data for identifying potential remote homologues (Blake-Cohen, 2001) +BONM030101 Quasichemical statistical potential for the antiparallel orientation of interacting side groups +BONM030102 Quasichemical statistical potential for the intermediate orientation of interacting side groups +BONM030103 Quasichemical statistical potential for the parallel orientation of interacting side groups +BONM030104 Distances between centers of interacting side chains in the antiparallel orientation +BONM030105 Distances between centers of interacting side chains in the intermediate orientation +BONM030106 Distances between centers of interacting side chains in the parallel orientation +BRYS930101 Distance-dependent statistical potential (only energies of contacts within 0-5 Angstrooms are included) +CROG050101 Substitution matrix computed from the Dirichlet Mixture Model (Crooks-Brenner, 2005) +CSEM940101 Residue replace ability matrix (Cserzo et al., 1994) +DAYM780301 Log odds matrix for 250 PAMs (Dayhoff et al., 1978) +DAYM780302 Log odds matrix for 40 PAMs (Dayhoff et al., 1978) +DOSZ010101 Amino acid similarity matrix based on the sausage force field (Dosztanyi-Torda, 2001) +DOSZ010102 Normalised version of SM_SAUSAGE (Dosztanyi-Torda, 2001) +DOSZ010103 An amino acid similarity matrix based on the THREADER force field (Dosztanyi-Torda, 2001) +DOSZ010104 Normalised version of SM_THREADER (Dosztanyi-Torda, 2001) +FEND850101 Structure-Genetic matrix (Feng et al., 1985) +FITW660101 Mutation values for the interconversion of amino acid pairs (Fitch, 1966) +GEOD900101 Hydrophobicity scoring matrix (George et al., 1990) +GIAG010101 Residue substitutions matrix from thermo/mesophilic to psychrophilic enzymes (Gianese et al., 2001) +GODA950101 Quasichemical statistical potential derived from buried contacts +GONG920101 The mutation matrix for initially aligning (Gonnet et al., 1992) +GRAR740104 Chemical distance (Grantham, 1974) +HENS920101 BLOSUM45 substitution matrix (Henikoff-Henikoff, 1992) +HENS920102 BLOSUM62 substitution matrix (Henikoff-Henikoff, 1992) +HENS920103 BLOSUM80 substitution matrix (Henikoff-Henikoff, 1992) +HENS920104 BLOSUM50 substitution matrix (Henikoff-Henikoff, 1992) +JOHM930101 Structure-based amino acid scoring table (Johnson-Overington, 1993) +JOND920103 The 250 PAM PET91 matrix (Jones et al., 1992) +JOND940101 The 250 PAM transmembrane protein exchange matrix (Jones et al., 1994) +KANM000101 Substitution matrix (OPTIMA) derived by maximizing discrimination between homologs and non-homologs (Kann et al., 2000) +KAPO950101 (Kapp et al., 1995) +KESO980101 Quasichemical transfer energy derived from interfacial regions of protein-protein complexes +KESO980102 Quasichemical energy in an average protein environment derived from interfacial regions of protein-protein complexes +KOLA920101 Conformational similarity weight matrix (Kolaskar-Kulkarni-Kale, 1992) +KOLA930101 Statistical potential derived by the quasichemical approximation +KOSJ950115 Context-dependent optimal substitution matrices for all residues (Koshi-Goldstein, 1995) +LEVJ860101 The secondary structure similarity matrix (Levin et al., 1986) +LINK010101 Substitution matrices from an neural network model (Lin et al., 2001) +LIWA970101 Modified version of the Miyazawa-Jernigan transfer energy +LUTR910101 Structure-based comparison table for outside other class (Luthy et al., 1991) +LUTR910102 Structure-based comparison table for inside other class (Luthy et al., 1991) +LUTR910103 Structure-based comparison table for outside alpha class (Luthy et al., 1991) +LUTR910104 Structure-based comparison table for inside alpha class (Luthy et al., 1991) +LUTR910105 Structure-based comparison table for outside beta class (Luthy et al., 1991) +LUTR910106 Structure-based comparison table for inside beta class (Luthy et al., 1991) +LUTR910107 Structure-based comparison table for other class (Luthy et al., 1991) +LUTR910108 Structure-based comparison table for alpha helix class (Luthy et al., 1991) +LUTR910109 Structure-based comparison table for beta strand class (Luthy et al., 1991) +MCLA710101 The similarity of pairs of amino acids (McLachlan, 1971) +MCLA720101 Chemical similarity scores (McLachlan, 1972) +MEHP950101 (Mehta et al., 1995) +MEHP950102 (Mehta et al., 1995) +MEHP950103 (Mehta et al., 1995) +MICC010101 Optimization-derived potential +MIRL960101 Statistical potential derived by the maximization of the harmonic mean of Z scores +MIYS850102 Quasichemical energy of transfer of amino acids from water to the protein environment +MIYS850103 Quasichemical energy of interactions in an average buried environment +MIYS930101 Base-substitution-protein-stability matrix (Miyazawa-Jernigan, 1993) +MIYS960101 Quasichemical energy of transfer of amino acids from water to the protein environment +MIYS960102 Quasichemical energy of interactions in an average buried environment +MIYS960103 Number of contacts between side chains derived from 1168 x-ray protein structures +MIYS990106 Quasichemical energy of transfer of amino acids from water to the protein environment +MIYS990107 Quasichemical energy of interactions in an average buried environment +MIYT790101 Amino acid pair distance (Miyata et al., 1979) +MOHR870101 EMPAR matrix (Mohana Rao, 1987) +MOOG990101 Quasichemical potential derived from interfacial regions of protein-protein complexes +MUET010101 Non-symmetric substitution matrix (SLIM) for detection of homologous transmembrane proteins (Mueller et al., 2001) +MUET020101 Substitution matrix (VTML160) obtained by maximum likelihood estimation (Mueller et al., 2002) +MUET020102 Substitution matrix (VTML250) obtained by maximum likelihood estimation (Mueller et al., 2002) +NAOD960101 Substitution matrix derived from the single residue interchanges at spatially conserved regions of proteins (Naor et al., 1996) +NGPC000101 Substitution matrix (PHAT) built from hydrophobic and transmembrane regions of the Blocks database (Ng et al., 2000) +NIEK910101 Structure-derived correlation matrix 1 (Niefind-Schomburg, 1991) +NIEK910102 Structure-derived correlation matrix 2 (Niefind-Schomburg, 1991) +OGAK980101 Substitution matrix derived from structural alignments by maximizing entropy (Ogata et al., 1998) +OVEJ920101 STR matrix from structure-based alignments (Overington et al., 1992) +OVEJ920102 Environment-specific amino acid substitution matrix for alpha residues (Overington et al., 1992) +OVEJ920103 Environment-specific amino acid substitution matrix for beta residues (Overington et al., 1992) +PARB960101 Statistical contact potential derived by the quasichemical approximation +PARB960102 Modified version of the Miyazawa-Jernigan transfer energy +PRLA000101 Structure derived matrix (SDM) for alignment of distantly related sequences (Prlic et al., 2000) +PRLA000102 Homologous structure dereived matrix (HSDM) for alignment of distantly related sequences (Prlic et al., 2000) +QUIB020101 STROMA score matrix for the alignment of known distant homologs (Qian-Goldstein, 2002) +QU_C930101 Cross-correlation coefficients of preference factors main chain (Qu et al., 1993) +QU_C930102 Cross-correlation coefficients of preference factors side chain (Qu et al., 1993) +QU_C930103 The mutant distance based on spatial preference factor (Qu et al., 1993) +RIER950101 Hydrophobicity scoring matrix (Riek et al., 1995) +RISJ880101 Scoring matrix (Risler et al., 1988) +ROBB790102 Interaction energies derived from side chain contacts in the interiors of known protein structures +RUSR970101 Substitution matrix based on structural alignments of analogous proteins (Russell et al., 1997) +RUSR970102 Substitution matrix based on structural alignments of remote homolous proteins (Russell et al., 1997) +RUSR970103 Substitution matrix based on structural alignments of analogous and remote homolous proteins (Russell et al., 1997) +SIMK990101 Distance-dependent statistical potential (contacts within 0-5 Angstrooms) +SIMK990102 Distance-dependent statistical potential (contacts within 5-7.5 Angstrooms) +SIMK990103 Distance-dependent statistical potential (contacts within 7.5-10 Angstrooms) +SIMK990104 Distance-dependent statistical potential (contacts within 10-12 Angstrooms) +SIMK990105 Distance-dependent statistical potential (contacts longer than 12 Angstrooms) +SKOJ000101 Statistical quasichemical potential with the partially composition-corrected pair scale +SKOJ000102 Statistical quasichemical potential with the composition-corrected pair scale +SKOJ970101 Statistical potential derived by the quasichemical approximation +TANS760101 Statistical contact potential derived from 25 x-ray protein structures +TANS760102 Number of contacts between side chains derived from 25 x-ray protein structures +THOP960101 Mixed quasichemical and optimization-based protein contact potential +TOBD000101 Optimization-derived potential obtained for small set of decoys +TOBD000102 Optimization-derived potential obtained for large set of decoys +TUDE900101 isomorphicity of replacements (Tudos et al., 1990) +VENM980101 Statistical potential derived by the maximization of the perceptron criterion +VOGG950101 (Vogt et al., 1995) +WEIL970101 WAC matrix constructed from amino acid comparative profiles (Wei et al., 1997) +WEIL970102 Difference matrix obtained by subtracting the BLOSUM62 from the WAC matrix (Wei et al., 1997) +ZHAC000101 Environment-dependent residue contact energies (rows = helix, cols = helix) +ZHAC000102 Environment-dependent residue contact energies (rows = helix, cols = strand) +ZHAC000103 Environment-dependent residue contact energies (rows = helix, cols = coil) +ZHAC000104 Environment-dependent residue contact energies (rows = strand, cols = strand) +ZHAC000105 Environment-dependent residue contact energies (rows = strand, cols = coil) +ZHAC000106 Environment-dependent residue contact energies (rows = coil, cols = coil) diff --git a/scripts/aa_index_scripts/aa_headerT.csv b/scripts/aa_index_scripts/aa_headerT.csv new file mode 100644 index 0000000..b430c8d --- /dev/null +++ b/scripts/aa_index_scripts/aa_headerT.csv @@ -0,0 +1,129 @@ +ALTS910101 +AZAE970101 +AZAE970102 +BASU010101 +BENS940101 +BENS940102 +BENS940103 +BENS940104 +BETM990101 +BLAJ010101 +BONM030101 +BONM030102 +BONM030103 +BONM030104 +BONM030105 +BONM030106 +BRYS930101 +CROG050101 +CSEM940101 +DAYM780301 +DAYM780302 +DOSZ010101 +DOSZ010102 +DOSZ010103 +DOSZ010104 +FEND850101 +FITW660101 +GEOD900101 +GIAG010101 +GODA950101 +GONG920101 +GRAR740104 +HENS920101 +HENS920102 +HENS920103 +HENS920104 +JOHM930101 +JOND920103 +JOND940101 +KANM000101 +KAPO950101 +KESO980101 +KESO980102 +KOLA920101 +KOLA930101 +KOSJ950100_RSA_SST +KOSJ950100_SST +KOSJ950110_RSA +KOSJ950115 +LEVJ860101 +LINK010101 +LIWA970101 +LUTR910101 +LUTR910102 +LUTR910103 +LUTR910104 +LUTR910105 +LUTR910106 +LUTR910107 +LUTR910108 +LUTR910109 +MCLA710101 +MCLA720101 +MEHP950101 +MEHP950102 +MEHP950103 +MICC010101 +MIRL960101 +MIYS850102 +MIYS850103 +MIYS930101 +MIYS960101 +MIYS960102 +MIYS960103 +MIYS990106 +MIYS990107 +MIYT790101 +MOHR870101 +MOOG990101 +MUET010101 +MUET020101 +MUET020102 +NAOD960101 +NGPC000101 +NIEK910101 +NIEK910102 +OGAK980101 +OVEJ920100_RSA +OVEJ920101 +OVEJ920102 +OVEJ920103 +PARB960101 +PARB960102 +PRLA000101 +PRLA000102 +QUIB020101 +QU_C930101 +QU_C930102 +QU_C930103 +RIER950101 +RISJ880101 +ROBB790102 +RUSR970101 +RUSR970102 +RUSR970103 +SIMK990101 +SIMK990102 +SIMK990103 +SIMK990104 +SIMK990105 +SKOJ000101 +SKOJ000102 +SKOJ970101 +TANS760101 +TANS760102 +THOP960101 +TOBD000101 +TOBD000102 +TUDE900101 +VENM980101 +VOGG950101 +WEIL970101 +WEIL970102 +ZHAC000101 +ZHAC000102 +ZHAC000103 +ZHAC000104 +ZHAC000105 +ZHAC000106 diff --git a/scripts/aa_index_scripts/header_file.csv b/scripts/aa_index_scripts/aa_header_eg.csv similarity index 100% rename from scripts/aa_index_scripts/header_file.csv rename to scripts/aa_index_scripts/aa_header_eg.csv diff --git a/scripts/aa_index_scripts/combined_aa_list b/scripts/aa_index_scripts/combined_aa_list new file mode 100644 index 0000000..02788ae --- /dev/null +++ b/scripts/aa_index_scripts/combined_aa_list @@ -0,0 +1,722 @@ +List of 566 Amino Acid Indices in AAindex ver.9.2 + +The columns correspond to the AAindex accession number and the description of +each index. + +ANDN920101 alpha-CH chemical shifts (Andersen et al., 1992) +ARGP820101 Hydrophobicity index (Argos et al., 1982) +ARGP820102 Signal sequence helical potential (Argos et al., 1982) +ARGP820103 Membrane-buried preference parameters (Argos et al., 1982) +BEGF750101 Conformational parameter of inner helix (Beghin-Dirkx, 1975) +BEGF750102 Conformational parameter of beta-structure (Beghin-Dirkx, 1975) +BEGF750103 Conformational parameter of beta-turn (Beghin-Dirkx, 1975) +BHAR880101 Average flexibility indices (Bhaskaran-Ponnuswamy, 1988) +BIGC670101 Residue volume (Bigelow, 1967) +BIOV880101 Information value for accessibility; average fraction 35% (Biou et al., 1988) +BIOV880102 Information value for accessibility; average fraction 23% (Biou et al., 1988) +BROC820101 Retention coefficient in TFA (Browne et al., 1982) +BROC820102 Retention coefficient in HFBA (Browne et al., 1982) +BULH740101 Transfer free energy to surface (Bull-Breese, 1974) +BULH740102 Apparent partial specific volume (Bull-Breese, 1974) +BUNA790101 alpha-NH chemical shifts (Bundi-Wuthrich, 1979) +BUNA790102 alpha-CH chemical shifts (Bundi-Wuthrich, 1979) +BUNA790103 Spin-spin coupling constants 3JHalpha-NH (Bundi-Wuthrich, 1979) +BURA740101 Normalized frequency of alpha-helix (Burgess et al., 1974) +BURA740102 Normalized frequency of extended structure (Burgess et al., 1974) +CHAM810101 Steric parameter (Charton, 1981) +CHAM820101 Polarizability parameter (Charton-Charton, 1982) +CHAM820102 Free energy of solution in water, kcal/mole (Charton-Charton, 1982) +CHAM830101 The Chou-Fasman parameter of the coil conformation (Charton-Charton, 1983) +CHAM830102 A parameter defined from the residuals obtained from the best correlation of the Chou-Fasman parameter of beta-sheet (Charton-Charton, 1983) +CHAM830103 The number of atoms in the side chain labelled 1+1 (Charton-Charton, 1983) +CHAM830104 The number of atoms in the side chain labelled 2+1 (Charton-Charton, 1983) +CHAM830105 The number of atoms in the side chain labelled 3+1 (Charton-Charton, 1983) +CHAM830106 The number of bonds in the longest chain (Charton-Charton, 1983) +CHAM830107 A parameter of charge transfer capability (Charton-Charton, 1983) +CHAM830108 A parameter of charge transfer donor capability (Charton-Charton, 1983) +CHOC750101 Average volume of buried residue (Chothia, 1975) +CHOC760101 Residue accessible surface area in tripeptide (Chothia, 1976) +CHOC760102 Residue accessible surface area in folded protein (Chothia, 1976) +CHOC760103 Proportion of residues 95% buried (Chothia, 1976) +CHOC760104 Proportion of residues 100% buried (Chothia, 1976) +CHOP780101 Normalized frequency of beta-turn (Chou-Fasman, 1978a) +CHOP780201 Normalized frequency of alpha-helix (Chou-Fasman, 1978b) +CHOP780202 Normalized frequency of beta-sheet (Chou-Fasman, 1978b) +CHOP780203 Normalized frequency of beta-turn (Chou-Fasman, 1978b) +CHOP780204 Normalized frequency of N-terminal helix (Chou-Fasman, 1978b) +CHOP780205 Normalized frequency of C-terminal helix (Chou-Fasman, 1978b) +CHOP780206 Normalized frequency of N-terminal non helical region (Chou-Fasman, 1978b) +CHOP780207 Normalized frequency of C-terminal non helical region (Chou-Fasman, 1978b) +CHOP780208 Normalized frequency of N-terminal beta-sheet (Chou-Fasman, 1978b) +CHOP780209 Normalized frequency of C-terminal beta-sheet (Chou-Fasman, 1978b) +CHOP780210 Normalized frequency of N-terminal non beta region (Chou-Fasman, 1978b) +CHOP780211 Normalized frequency of C-terminal non beta region (Chou-Fasman, 1978b) +CHOP780212 Frequency of the 1st residue in turn (Chou-Fasman, 1978b) +CHOP780213 Frequency of the 2nd residue in turn (Chou-Fasman, 1978b) +CHOP780214 Frequency of the 3rd residue in turn (Chou-Fasman, 1978b) +CHOP780215 Frequency of the 4th residue in turn (Chou-Fasman, 1978b) +CHOP780216 Normalized frequency of the 2nd and 3rd residues in turn (Chou-Fasman, 1978b) +CIDH920101 Normalized hydrophobicity scales for alpha-proteins (Cid et al., 1992) +CIDH920102 Normalized hydrophobicity scales for beta-proteins (Cid et al., 1992) +CIDH920103 Normalized hydrophobicity scales for alpha+beta-proteins (Cid et al., 1992) +CIDH920104 Normalized hydrophobicity scales for alpha/beta-proteins (Cid et al., 1992) +CIDH920105 Normalized average hydrophobicity scales (Cid et al., 1992) +COHE430101 Partial specific volume (Cohn-Edsall, 1943) +CRAJ730101 Normalized frequency of middle helix (Crawford et al., 1973) +CRAJ730102 Normalized frequency of beta-sheet (Crawford et al., 1973) +CRAJ730103 Normalized frequency of turn (Crawford et al., 1973) +DAWD720101 Size (Dawson, 1972) +DAYM780101 Amino acid composition (Dayhoff et al., 1978a) +DAYM780201 Relative mutability (Dayhoff et al., 1978b) +DESM900101 Membrane preference for cytochrome b: MPH89 (Degli Esposti et al., 1990) +DESM900102 Average membrane preference: AMP07 (Degli Esposti et al., 1990) +EISD840101 Consensus normalized hydrophobicity scale (Eisenberg, 1984) +EISD860101 Solvation free energy (Eisenberg-McLachlan, 1986) +EISD860102 Atom-based hydrophobic moment (Eisenberg-McLachlan, 1986) +EISD860103 Direction of hydrophobic moment (Eisenberg-McLachlan, 1986) +FASG760101 Molecular weight (Fasman, 1976) +FASG760102 Melting point (Fasman, 1976) +FASG760103 Optical rotation (Fasman, 1976) +FASG760104 pK-N (Fasman, 1976) +FASG760105 pK-C (Fasman, 1976) +FAUJ830101 Hydrophobic parameter pi (Fauchere-Pliska, 1983) +FAUJ880101 Graph shape index (Fauchere et al., 1988) +FAUJ880102 Smoothed upsilon steric parameter (Fauchere et al., 1988) +FAUJ880103 Normalized van der Waals volume (Fauchere et al., 1988) +FAUJ880104 STERIMOL length of the side chain (Fauchere et al., 1988) +FAUJ880105 STERIMOL minimum width of the side chain (Fauchere et al., 1988) +FAUJ880106 STERIMOL maximum width of the side chain (Fauchere et al., 1988) +FAUJ880107 N.m.r. chemical shift of alpha-carbon (Fauchere et al., 1988) +FAUJ880108 Localized electrical effect (Fauchere et al., 1988) +FAUJ880109 Number of hydrogen bond donors (Fauchere et al., 1988) +FAUJ880110 Number of full nonbonding orbitals (Fauchere et al., 1988) +FAUJ880111 Positive charge (Fauchere et al., 1988) +FAUJ880112 Negative charge (Fauchere et al., 1988) +FAUJ880113 pK-a(RCOOH) (Fauchere et al., 1988) +FINA770101 Helix-coil equilibrium constant (Finkelstein-Ptitsyn, 1977) +FINA910101 Helix initiation parameter at posision i-1 (Finkelstein et al., 1991) +FINA910102 Helix initiation parameter at posision i,i+1,i+2 (Finkelstein et al., 1991) +FINA910103 Helix termination parameter at posision j-2,j-1,j (Finkelstein et al., 1991) +FINA910104 Helix termination parameter at posision j+1 (Finkelstein et al., 1991) +GARJ730101 Partition coefficient (Garel et al., 1973) +GEIM800101 Alpha-helix indices (Geisow-Roberts, 1980) +GEIM800102 Alpha-helix indices for alpha-proteins (Geisow-Roberts, 1980) +GEIM800103 Alpha-helix indices for beta-proteins (Geisow-Roberts, 1980) +GEIM800104 Alpha-helix indices for alpha/beta-proteins (Geisow-Roberts, 1980) +GEIM800105 Beta-strand indices (Geisow-Roberts, 1980) +GEIM800106 Beta-strand indices for beta-proteins (Geisow-Roberts, 1980) +GEIM800107 Beta-strand indices for alpha/beta-proteins (Geisow-Roberts, 1980) +GEIM800108 Aperiodic indices (Geisow-Roberts, 1980) +GEIM800109 Aperiodic indices for alpha-proteins (Geisow-Roberts, 1980) +GEIM800110 Aperiodic indices for beta-proteins (Geisow-Roberts, 1980) +GEIM800111 Aperiodic indices for alpha/beta-proteins (Geisow-Roberts, 1980) +GOLD730101 Hydrophobicity factor (Goldsack-Chalifoux, 1973) +GOLD730102 Residue volume (Goldsack-Chalifoux, 1973) +GRAR740101 Composition (Grantham, 1974) +GRAR740102 Polarity (Grantham, 1974) +GRAR740103 Volume (Grantham, 1974) +GUYH850101 Partition energy (Guy, 1985) +HOPA770101 Hydration number (Hopfinger, 1971), Cited by Charton-Charton (1982) +HOPT810101 Hydrophilicity value (Hopp-Woods, 1981) +HUTJ700101 Heat capacity (Hutchens, 1970) +HUTJ700102 Absolute entropy (Hutchens, 1970) +HUTJ700103 Entropy of formation (Hutchens, 1970) +ISOY800101 Normalized relative frequency of alpha-helix (Isogai et al., 1980) +ISOY800102 Normalized relative frequency of extended structure (Isogai et al., 1980) +ISOY800103 Normalized relative frequency of bend (Isogai et al., 1980) +ISOY800104 Normalized relative frequency of bend R (Isogai et al., 1980) +ISOY800105 Normalized relative frequency of bend S (Isogai et al., 1980) +ISOY800106 Normalized relative frequency of helix end (Isogai et al., 1980) +ISOY800107 Normalized relative frequency of double bend (Isogai et al., 1980) +ISOY800108 Normalized relative frequency of coil (Isogai et al., 1980) +JANJ780101 Average accessible surface area (Janin et al., 1978) +JANJ780102 Percentage of buried residues (Janin et al., 1978) +JANJ780103 Percentage of exposed residues (Janin et al., 1978) +JANJ790101 Ratio of buried and accessible molar fractions (Janin, 1979) +JANJ790102 Transfer free energy (Janin, 1979) +JOND750101 Hydrophobicity (Jones, 1975) +JOND750102 pK (-COOH) (Jones, 1975) +JOND920101 Relative frequency of occurrence (Jones et al., 1992) +JOND920102 Relative mutability (Jones et al., 1992) +JUKT750101 Amino acid distribution (Jukes et al., 1975) +JUNJ780101 Sequence frequency (Jungck, 1978) +KANM800101 Average relative probability of helix (Kanehisa-Tsong, 1980) +KANM800102 Average relative probability of beta-sheet (Kanehisa-Tsong, 1980) +KANM800103 Average relative probability of inner helix (Kanehisa-Tsong, 1980) +KANM800104 Average relative probability of inner beta-sheet (Kanehisa-Tsong, 1980) +KARP850101 Flexibility parameter for no rigid neighbors (Karplus-Schulz, 1985) +KARP850102 Flexibility parameter for one rigid neighbor (Karplus-Schulz, 1985) +KARP850103 Flexibility parameter for two rigid neighbors (Karplus-Schulz, 1985) +KHAG800101 The Kerr-constant increments (Khanarian-Moore, 1980) +KLEP840101 Net charge (Klein et al., 1984) +KRIW710101 Side chain interaction parameter (Krigbaum-Rubin, 1971) +KRIW790101 Side chain interaction parameter (Krigbaum-Komoriya, 1979) +KRIW790102 Fraction of site occupied by water (Krigbaum-Komoriya, 1979) +KRIW790103 Side chain volume (Krigbaum-Komoriya, 1979) +KYTJ820101 Hydropathy index (Kyte-Doolittle, 1982) +LAWE840101 Transfer free energy, CHP/water (Lawson et al., 1984) +LEVM760101 Hydrophobic parameter (Levitt, 1976) +LEVM760102 Distance between C-alpha and centroid of side chain (Levitt, 1976) +LEVM760103 Side chain angle theta(AAR) (Levitt, 1976) +LEVM760104 Side chain torsion angle phi(AAAR) (Levitt, 1976) +LEVM760105 Radius of gyration of side chain (Levitt, 1976) +LEVM760106 van der Waals parameter R0 (Levitt, 1976) +LEVM760107 van der Waals parameter epsilon (Levitt, 1976) +LEVM780101 Normalized frequency of alpha-helix, with weights (Levitt, 1978) +LEVM780102 Normalized frequency of beta-sheet, with weights (Levitt, 1978) +LEVM780103 Normalized frequency of reverse turn, with weights (Levitt, 1978) +LEVM780104 Normalized frequency of alpha-helix, unweighted (Levitt, 1978) +LEVM780105 Normalized frequency of beta-sheet, unweighted (Levitt, 1978) +LEVM780106 Normalized frequency of reverse turn, unweighted (Levitt, 1978) +LEWP710101 Frequency of occurrence in beta-bends (Lewis et al., 1971) +LIFS790101 Conformational preference for all beta-strands (Lifson-Sander, 1979) +LIFS790102 Conformational preference for parallel beta-strands (Lifson-Sander, 1979) +LIFS790103 Conformational preference for antiparallel beta-strands (Lifson-Sander, 1979) +MANP780101 Average surrounding hydrophobicity (Manavalan-Ponnuswamy, 1978) +MAXF760101 Normalized frequency of alpha-helix (Maxfield-Scheraga, 1976) +MAXF760102 Normalized frequency of extended structure (Maxfield-Scheraga, 1976) +MAXF760103 Normalized frequency of zeta R (Maxfield-Scheraga, 1976) +MAXF760104 Normalized frequency of left-handed alpha-helix (Maxfield-Scheraga, 1976) +MAXF760105 Normalized frequency of zeta L (Maxfield-Scheraga, 1976) +MAXF760106 Normalized frequency of alpha region (Maxfield-Scheraga, 1976) +MCMT640101 Refractivity (McMeekin et al., 1964), Cited by Jones (1975) +MEEJ800101 Retention coefficient in HPLC, pH7.4 (Meek, 1980) +MEEJ800102 Retention coefficient in HPLC, pH2.1 (Meek, 1980) +MEEJ810101 Retention coefficient in NaClO4 (Meek-Rossetti, 1981) +MEEJ810102 Retention coefficient in NaH2PO4 (Meek-Rossetti, 1981) +MEIH800101 Average reduced distance for C-alpha (Meirovitch et al., 1980) +MEIH800102 Average reduced distance for side chain (Meirovitch et al., 1980) +MEIH800103 Average side chain orientation angle (Meirovitch et al., 1980) +MIYS850101 Effective partition energy (Miyazawa-Jernigan, 1985) +NAGK730101 Normalized frequency of alpha-helix (Nagano, 1973) +NAGK730102 Normalized frequency of bata-structure (Nagano, 1973) +NAGK730103 Normalized frequency of coil (Nagano, 1973) +NAKH900101 AA composition of total proteins (Nakashima et al., 1990) +NAKH900102 SD of AA composition of total proteins (Nakashima et al., 1990) +NAKH900103 AA composition of mt-proteins (Nakashima et al., 1990) +NAKH900104 Normalized composition of mt-proteins (Nakashima et al., 1990) +NAKH900105 AA composition of mt-proteins from animal (Nakashima et al., 1990) +NAKH900106 Normalized composition from animal (Nakashima et al., 1990) +NAKH900107 AA composition of mt-proteins from fungi and plant (Nakashima et al., 1990) +NAKH900108 Normalized composition from fungi and plant (Nakashima et al., 1990) +NAKH900109 AA composition of membrane proteins (Nakashima et al., 1990) +NAKH900110 Normalized composition of membrane proteins (Nakashima et al., 1990) +NAKH900111 Transmembrane regions of non-mt-proteins (Nakashima et al., 1990) +NAKH900112 Transmembrane regions of mt-proteins (Nakashima et al., 1990) +NAKH900113 Ratio of average and computed composition (Nakashima et al., 1990) +NAKH920101 AA composition of CYT of single-spanning proteins (Nakashima-Nishikawa, 1992) +NAKH920102 AA composition of CYT2 of single-spanning proteins (Nakashima-Nishikawa, 1992) +NAKH920103 AA composition of EXT of single-spanning proteins (Nakashima-Nishikawa, 1992) +NAKH920104 AA composition of EXT2 of single-spanning proteins (Nakashima-Nishikawa, 1992) +NAKH920105 AA composition of MEM of single-spanning proteins (Nakashima-Nishikawa, 1992) +NAKH920106 AA composition of CYT of multi-spanning proteins (Nakashima-Nishikawa, 1992) +NAKH920107 AA composition of EXT of multi-spanning proteins (Nakashima-Nishikawa, 1992) +NAKH920108 AA composition of MEM of multi-spanning proteins (Nakashima-Nishikawa, 1992) +NISK800101 8 A contact number (Nishikawa-Ooi, 1980) +NISK860101 14 A contact number (Nishikawa-Ooi, 1986) +NOZY710101 Transfer energy, organic solvent/water (Nozaki-Tanford, 1971) +OOBM770101 Average non-bonded energy per atom (Oobatake-Ooi, 1977) +OOBM770102 Short and medium range non-bonded energy per atom (Oobatake-Ooi, 1977) +OOBM770103 Long range non-bonded energy per atom (Oobatake-Ooi, 1977) +OOBM770104 Average non-bonded energy per residue (Oobatake-Ooi, 1977) +OOBM770105 Short and medium range non-bonded energy per residue (Oobatake-Ooi, 1977) +OOBM850101 Optimized beta-structure-coil equilibrium constant (Oobatake et al., 1985) +OOBM850102 Optimized propensity to form reverse turn (Oobatake et al., 1985) +OOBM850103 Optimized transfer energy parameter (Oobatake et al., 1985) +OOBM850104 Optimized average non-bonded energy per atom (Oobatake et al., 1985) +OOBM850105 Optimized side chain interaction parameter (Oobatake et al., 1985) +PALJ810101 Normalized frequency of alpha-helix from LG (Palau et al., 1981) +PALJ810102 Normalized frequency of alpha-helix from CF (Palau et al., 1981) +PALJ810103 Normalized frequency of beta-sheet from LG (Palau et al., 1981) +PALJ810104 Normalized frequency of beta-sheet from CF (Palau et al., 1981) +PALJ810105 Normalized frequency of turn from LG (Palau et al., 1981) +PALJ810106 Normalized frequency of turn from CF (Palau et al., 1981) +PALJ810107 Normalized frequency of alpha-helix in all-alpha class (Palau et al., 1981) +PALJ810108 Normalized frequency of alpha-helix in alpha+beta class (Palau et al., 1981) +PALJ810109 Normalized frequency of alpha-helix in alpha/beta class (Palau et al., 1981) +PALJ810110 Normalized frequency of beta-sheet in all-beta class (Palau et al., 1981) +PALJ810111 Normalized frequency of beta-sheet in alpha+beta class (Palau et al., 1981) +PALJ810112 Normalized frequency of beta-sheet in alpha/beta class (Palau et al., 1981) +PALJ810113 Normalized frequency of turn in all-alpha class (Palau et al., 1981) +PALJ810114 Normalized frequency of turn in all-beta class (Palau et al., 1981) +PALJ810115 Normalized frequency of turn in alpha+beta class (Palau et al., 1981) +PALJ810116 Normalized frequency of turn in alpha/beta class (Palau et al., 1981) +PARJ860101 HPLC parameter (Parker et al., 1986) +PLIV810101 Partition coefficient (Pliska et al., 1981) +PONP800101 Surrounding hydrophobicity in folded form (Ponnuswamy et al., 1980) +PONP800102 Average gain in surrounding hydrophobicity (Ponnuswamy et al., 1980) +PONP800103 Average gain ratio in surrounding hydrophobicity (Ponnuswamy et al., 1980) +PONP800104 Surrounding hydrophobicity in alpha-helix (Ponnuswamy et al., 1980) +PONP800105 Surrounding hydrophobicity in beta-sheet (Ponnuswamy et al., 1980) +PONP800106 Surrounding hydrophobicity in turn (Ponnuswamy et al., 1980) +PONP800107 Accessibility reduction ratio (Ponnuswamy et al., 1980) +PONP800108 Average number of surrounding residues (Ponnuswamy et al., 1980) +PRAM820101 Intercept in regression analysis (Prabhakaran-Ponnuswamy, 1982) +PRAM820102 Slope in regression analysis x 1.0E1 (Prabhakaran-Ponnuswamy, 1982) +PRAM820103 Correlation coefficient in regression analysis (Prabhakaran-Ponnuswamy, 1982) +PRAM900101 Hydrophobicity (Prabhakaran, 1990) +PRAM900102 Relative frequency in alpha-helix (Prabhakaran, 1990) +PRAM900103 Relative frequency in beta-sheet (Prabhakaran, 1990) +PRAM900104 Relative frequency in reverse-turn (Prabhakaran, 1990) +PTIO830101 Helix-coil equilibrium constant (Ptitsyn-Finkelstein, 1983) +PTIO830102 Beta-coil equilibrium constant (Ptitsyn-Finkelstein, 1983) +QIAN880101 Weights for alpha-helix at the window position of -6 (Qian-Sejnowski, 1988) +QIAN880102 Weights for alpha-helix at the window position of -5 (Qian-Sejnowski, 1988) +QIAN880103 Weights for alpha-helix at the window position of -4 (Qian-Sejnowski, 1988) +QIAN880104 Weights for alpha-helix at the window position of -3 (Qian-Sejnowski, 1988) +QIAN880105 Weights for alpha-helix at the window position of -2 (Qian-Sejnowski, 1988) +QIAN880106 Weights for alpha-helix at the window position of -1 (Qian-Sejnowski, 1988) +QIAN880107 Weights for alpha-helix at the window position of 0 (Qian-Sejnowski, 1988) +QIAN880108 Weights for alpha-helix at the window position of 1 (Qian-Sejnowski, 1988) +QIAN880109 Weights for alpha-helix at the window position of 2 (Qian-Sejnowski, 1988) +QIAN880110 Weights for alpha-helix at the window position of 3 (Qian-Sejnowski, 1988) +QIAN880111 Weights for alpha-helix at the window position of 4 (Qian-Sejnowski, 1988) +QIAN880112 Weights for alpha-helix at the window position of 5 (Qian-Sejnowski, 1988) +QIAN880113 Weights for alpha-helix at the window position of 6 (Qian-Sejnowski, 1988) +QIAN880114 Weights for beta-sheet at the window position of -6 (Qian-Sejnowski, 1988) +QIAN880115 Weights for beta-sheet at the window position of -5 (Qian-Sejnowski, 1988) +QIAN880116 Weights for beta-sheet at the window position of -4 (Qian-Sejnowski, 1988) +QIAN880117 Weights for beta-sheet at the window position of -3 (Qian-Sejnowski, 1988) +QIAN880118 Weights for beta-sheet at the window position of -2 (Qian-Sejnowski, 1988) +QIAN880119 Weights for beta-sheet at the window position of -1 (Qian-Sejnowski, 1988) +QIAN880120 Weights for beta-sheet at the window position of 0 (Qian-Sejnowski, 1988) +QIAN880121 Weights for beta-sheet at the window position of 1 (Qian-Sejnowski, 1988) +QIAN880122 Weights for beta-sheet at the window position of 2 (Qian-Sejnowski, 1988) +QIAN880123 Weights for beta-sheet at the window position of 3 (Qian-Sejnowski, 1988) +QIAN880124 Weights for beta-sheet at the window position of 4 (Qian-Sejnowski, 1988) +QIAN880125 Weights for beta-sheet at the window position of 5 (Qian-Sejnowski, 1988) +QIAN880126 Weights for beta-sheet at the window position of 6 (Qian-Sejnowski, 1988) +QIAN880127 Weights for coil at the window position of -6 (Qian-Sejnowski, 1988) +QIAN880128 Weights for coil at the window position of -5 (Qian-Sejnowski, 1988) +QIAN880129 Weights for coil at the window position of -4 (Qian-Sejnowski, 1988) +QIAN880130 Weights for coil at the window position of -3 (Qian-Sejnowski, 1988) +QIAN880131 Weights for coil at the window position of -2 (Qian-Sejnowski, 1988) +QIAN880132 Weights for coil at the window position of -1 (Qian-Sejnowski, 1988) +QIAN880133 Weights for coil at the window position of 0 (Qian-Sejnowski, 1988) +QIAN880134 Weights for coil at the window position of 1 (Qian-Sejnowski, 1988) +QIAN880135 Weights for coil at the window position of 2 (Qian-Sejnowski, 1988) +QIAN880136 Weights for coil at the window position of 3 (Qian-Sejnowski, 1988) +QIAN880137 Weights for coil at the window position of 4 (Qian-Sejnowski, 1988) +QIAN880138 Weights for coil at the window position of 5 (Qian-Sejnowski, 1988) +QIAN880139 Weights for coil at the window position of 6 (Qian-Sejnowski, 1988) +RACS770101 Average reduced distance for C-alpha (Rackovsky-Scheraga, 1977) +RACS770102 Average reduced distance for side chain (Rackovsky-Scheraga, 1977) +RACS770103 Side chain orientational preference (Rackovsky-Scheraga, 1977) +RACS820101 Average relative fractional occurrence in A0(i) (Rackovsky-Scheraga, 1982) +RACS820102 Average relative fractional occurrence in AR(i) (Rackovsky-Scheraga, 1982) +RACS820103 Average relative fractional occurrence in AL(i) (Rackovsky-Scheraga, 1982) +RACS820104 Average relative fractional occurrence in EL(i) (Rackovsky-Scheraga, 1982) +RACS820105 Average relative fractional occurrence in E0(i) (Rackovsky-Scheraga, 1982) +RACS820106 Average relative fractional occurrence in ER(i) (Rackovsky-Scheraga, 1982) +RACS820107 Average relative fractional occurrence in A0(i-1) (Rackovsky-Scheraga, 1982) +RACS820108 Average relative fractional occurrence in AR(i-1) (Rackovsky-Scheraga, 1982) +RACS820109 Average relative fractional occurrence in AL(i-1) (Rackovsky-Scheraga, 1982) +RACS820110 Average relative fractional occurrence in EL(i-1) (Rackovsky-Scheraga, 1982) +RACS820111 Average relative fractional occurrence in E0(i-1) (Rackovsky-Scheraga, 1982) +RACS820112 Average relative fractional occurrence in ER(i-1) (Rackovsky-Scheraga, 1982) +RACS820113 Value of theta(i) (Rackovsky-Scheraga, 1982) +RACS820114 Value of theta(i-1) (Rackovsky-Scheraga, 1982) +RADA880101 Transfer free energy from chx to wat (Radzicka-Wolfenden, 1988) +RADA880102 Transfer free energy from oct to wat (Radzicka-Wolfenden, 1988) +RADA880103 Transfer free energy from vap to chx (Radzicka-Wolfenden, 1988) +RADA880104 Transfer free energy from chx to oct (Radzicka-Wolfenden, 1988) +RADA880105 Transfer free energy from vap to oct (Radzicka-Wolfenden, 1988) +RADA880106 Accessible surface area (Radzicka-Wolfenden, 1988) +RADA880107 Energy transfer from out to in(95%buried) (Radzicka-Wolfenden, 1988) +RADA880108 Mean polarity (Radzicka-Wolfenden, 1988) +RICJ880101 Relative preference value at N" (Richardson-Richardson, 1988) +RICJ880102 Relative preference value at N' (Richardson-Richardson, 1988) +RICJ880103 Relative preference value at N-cap (Richardson-Richardson, 1988) +RICJ880104 Relative preference value at N1 (Richardson-Richardson, 1988) +RICJ880105 Relative preference value at N2 (Richardson-Richardson, 1988) +RICJ880106 Relative preference value at N3 (Richardson-Richardson, 1988) +RICJ880107 Relative preference value at N4 (Richardson-Richardson, 1988) +RICJ880108 Relative preference value at N5 (Richardson-Richardson, 1988) +RICJ880109 Relative preference value at Mid (Richardson-Richardson, 1988) +RICJ880110 Relative preference value at C5 (Richardson-Richardson, 1988) +RICJ880111 Relative preference value at C4 (Richardson-Richardson, 1988) +RICJ880112 Relative preference value at C3 (Richardson-Richardson, 1988) +RICJ880113 Relative preference value at C2 (Richardson-Richardson, 1988) +RICJ880114 Relative preference value at C1 (Richardson-Richardson, 1988) +RICJ880115 Relative preference value at C-cap (Richardson-Richardson, 1988) +RICJ880116 Relative preference value at C' (Richardson-Richardson, 1988) +RICJ880117 Relative preference value at C" (Richardson-Richardson, 1988) +ROBB760101 Information measure for alpha-helix (Robson-Suzuki, 1976) +ROBB760102 Information measure for N-terminal helix (Robson-Suzuki, 1976) +ROBB760103 Information measure for middle helix (Robson-Suzuki, 1976) +ROBB760104 Information measure for C-terminal helix (Robson-Suzuki, 1976) +ROBB760105 Information measure for extended (Robson-Suzuki, 1976) +ROBB760106 Information measure for pleated-sheet (Robson-Suzuki, 1976) +ROBB760107 Information measure for extended without H-bond (Robson-Suzuki, 1976) +ROBB760108 Information measure for turn (Robson-Suzuki, 1976) +ROBB760109 Information measure for N-terminal turn (Robson-Suzuki, 1976) +ROBB760110 Information measure for middle turn (Robson-Suzuki, 1976) +ROBB760111 Information measure for C-terminal turn (Robson-Suzuki, 1976) +ROBB760112 Information measure for coil (Robson-Suzuki, 1976) +ROBB760113 Information measure for loop (Robson-Suzuki, 1976) +ROBB790101 Hydration free energy (Robson-Osguthorpe, 1979) +ROSG850101 Mean area buried on transfer (Rose et al., 1985) +ROSG850102 Mean fractional area loss (Rose et al., 1985) +ROSM880101 Side chain hydropathy, uncorrected for solvation (Roseman, 1988) +ROSM880102 Side chain hydropathy, corrected for solvation (Roseman, 1988) +ROSM880103 Loss of Side chain hydropathy by helix formation (Roseman, 1988) +SIMZ760101 Transfer free energy (Simon, 1976), Cited by Charton-Charton (1982) +SNEP660101 Principal component I (Sneath, 1966) +SNEP660102 Principal component II (Sneath, 1966) +SNEP660103 Principal component III (Sneath, 1966) +SNEP660104 Principal component IV (Sneath, 1966) +SUEM840101 Zimm-Bragg parameter s at 20 C (Sueki et al., 1984) +SUEM840102 Zimm-Bragg parameter sigma x 1.0E4 (Sueki et al., 1984) +SWER830101 Optimal matching hydrophobicity (Sweet-Eisenberg, 1983) +TANS770101 Normalized frequency of alpha-helix (Tanaka-Scheraga, 1977) +TANS770102 Normalized frequency of isolated helix (Tanaka-Scheraga, 1977) +TANS770103 Normalized frequency of extended structure (Tanaka-Scheraga, 1977) +TANS770104 Normalized frequency of chain reversal R (Tanaka-Scheraga, 1977) +TANS770105 Normalized frequency of chain reversal S (Tanaka-Scheraga, 1977) +TANS770106 Normalized frequency of chain reversal D (Tanaka-Scheraga, 1977) +TANS770107 Normalized frequency of left-handed helix (Tanaka-Scheraga, 1977) +TANS770108 Normalized frequency of zeta R (Tanaka-Scheraga, 1977) +TANS770109 Normalized frequency of coil (Tanaka-Scheraga, 1977) +TANS770110 Normalized frequency of chain reversal (Tanaka-Scheraga, 1977) +VASM830101 Relative population of conformational state A (Vasquez et al., 1983) +VASM830102 Relative population of conformational state C (Vasquez et al., 1983) +VASM830103 Relative population of conformational state E (Vasquez et al., 1983) +VELV850101 Electron-ion interaction potential (Veljkovic et al., 1985) +VENT840101 Bitterness (Venanzi, 1984) +VHEG790101 Transfer free energy to lipophilic phase (von Heijne-Blomberg, 1979) +WARP780101 Average interactions per side chain atom (Warme-Morgan, 1978) +WEBA780101 RF value in high salt chromatography (Weber-Lacey, 1978) +WERD780101 Propensity to be buried inside (Wertz-Scheraga, 1978) +WERD780102 Free energy change of epsilon(i) to epsilon(ex) (Wertz-Scheraga, 1978) +WERD780103 Free energy change of alpha(Ri) to alpha(Rh) (Wertz-Scheraga, 1978) +WERD780104 Free energy change of epsilon(i) to alpha(Rh) (Wertz-Scheraga, 1978) +WOEC730101 Polar requirement (Woese, 1973) +WOLR810101 Hydration potential (Wolfenden et al., 1981) +WOLS870101 Principal property value z1 (Wold et al., 1987) +WOLS870102 Principal property value z2 (Wold et al., 1987) +WOLS870103 Principal property value z3 (Wold et al., 1987) +YUTK870101 Unfolding Gibbs energy in water, pH7.0 (Yutani et al., 1987) +YUTK870102 Unfolding Gibbs energy in water, pH9.0 (Yutani et al., 1987) +YUTK870103 Activation Gibbs energy of unfolding, pH7.0 (Yutani et al., 1987) +YUTK870104 Activation Gibbs energy of unfolding, pH9.0 (Yutani et al., 1987) +ZASB820101 Dependence of partition coefficient on ionic strength (Zaslavsky et al., 1982) +ZIMJ680101 Hydrophobicity (Zimmerman et al., 1968) +ZIMJ680102 Bulkiness (Zimmerman et al., 1968) +ZIMJ680103 Polarity (Zimmerman et al., 1968) +ZIMJ680104 Isoelectric point (Zimmerman et al., 1968) +ZIMJ680105 RF rank (Zimmerman et al., 1968) +AURR980101 Normalized positional residue frequency at helix termini N4'(Aurora-Rose, 1998) +AURR980102 Normalized positional residue frequency at helix termini N"' (Aurora-Rose, 1998) +AURR980103 Normalized positional residue frequency at helix termini N" (Aurora-Rose, 1998) +AURR980104 Normalized positional residue frequency at helix termini N'(Aurora-Rose, 1998) +AURR980105 Normalized positional residue frequency at helix termini Nc (Aurora-Rose, 1998) +AURR980106 Normalized positional residue frequency at helix termini N1 (Aurora-Rose, 1998) +AURR980107 Normalized positional residue frequency at helix termini N2 (Aurora-Rose, 1998) +AURR980108 Normalized positional residue frequency at helix termini N3 (Aurora-Rose, 1998) +AURR980109 Normalized positional residue frequency at helix termini N4 (Aurora-Rose, 1998) +AURR980110 Normalized positional residue frequency at helix termini N5 (Aurora-Rose, 1998) +AURR980111 Normalized positional residue frequency at helix termini C5 (Aurora-Rose, 1998) +AURR980112 Normalized positional residue frequency at helix termini C4 (Aurora-Rose, 1998) +AURR980113 Normalized positional residue frequency at helix termini C3 (Aurora-Rose, 1998) +AURR980114 Normalized positional residue frequency at helix termini C2 (Aurora-Rose, 1998) +AURR980115 Normalized positional residue frequency at helix termini C1 (Aurora-Rose, 1998) +AURR980116 Normalized positional residue frequency at helix termini Cc (Aurora-Rose, 1998) +AURR980117 Normalized positional residue frequency at helix termini C' (Aurora-Rose, 1998) +AURR980118 Normalized positional residue frequency at helix termini C" (Aurora-Rose, 1998) +AURR980119 Normalized positional residue frequency at helix termini C"' (Aurora-Rose, 1998) +AURR980120 Normalized positional residue frequency at helix termini C4' (Aurora-Rose, 1998) +ONEK900101 Delta G values for the peptides extrapolated to 0 M urea (O'Neil-DeGrado, 1990) +ONEK900102 Helix formation parameters (delta delta G) (O'Neil-DeGrado, 1990) +VINM940101 Normalized flexibility parameters (B-values), average (Vihinen et al., 1994) +VINM940102 Normalized flexibility parameters (B-values) for each residue surrounded by none rigid neighbours (Vihinen et al., 1994) +VINM940103 Normalized flexibility parameters (B-values) for each residue surrounded by one rigid neighbours (Vihinen et al., 1994) +VINM940104 Normalized flexibility parameters (B-values) for each residue surrounded by two rigid neighbours (Vihinen et al., 1994) +MUNV940101 Free energy in alpha-helical conformation (Munoz-Serrano, 1994) +MUNV940102 Free energy in alpha-helical region (Munoz-Serrano, 1994) +MUNV940103 Free energy in beta-strand conformation (Munoz-Serrano, 1994) +MUNV940104 Free energy in beta-strand region (Munoz-Serrano, 1994) +MUNV940105 Free energy in beta-strand region (Munoz-Serrano, 1994) +WIMW960101 Free energies of transfer of AcWl-X-LL peptides from bilayer interface to water (Wimley-White, 1996) +KIMC930101 Thermodynamic beta sheet propensity (Kim-Berg, 1993) +MONM990101 Turn propensity scale for transmembrane helices (Monne et al., 1999) +BLAM930101 Alpha helix propensity of position 44 in T4 lysozyme (Blaber et al., 1993) +PARS000101 p-Values of mesophilic proteins based on the distributions of B values (Parthasarathy-Murthy, 2000) +PARS000102 p-Values of thermophilic proteins based on the distributions of B values (Parthasarathy-Murthy, 2000) +KUMS000101 Distribution of amino acid residues in the 18 non-redundant families of thermophilic proteins (Kumar et al., 2000) +KUMS000102 Distribution of amino acid residues in the 18 non-redundant families of mesophilic proteins (Kumar et al., 2000) +KUMS000103 Distribution of amino acid residues in the alpha-helices in thermophilic proteins (Kumar et al., 2000) +KUMS000104 Distribution of amino acid residues in the alpha-helices in mesophilic proteins (Kumar et al., 2000) +TAKK010101 Side-chain contribution to protein stability (kJ/mol) (Takano-Yutani, 2001) +FODM020101 Propensity of amino acids within pi-helices (Fodje-Al-Karadaghi, 2002) +NADH010101 Hydropathy scale based on self-information values in the two-state model (5% accessibility) (Naderi-Manesh et al., 2001) +NADH010102 Hydropathy scale based on self-information values in the two-state model (9% accessibility) (Naderi-Manesh et al., 2001) +NADH010103 Hydropathy scale based on self-information values in the two-state model (16% accessibility) (Naderi-Manesh et al., 2001) +NADH010104 Hydropathy scale based on self-information values in the two-state model (20% accessibility) (Naderi-Manesh et al., 2001) +NADH010105 Hydropathy scale based on self-information values in the two-state model (25% accessibility) (Naderi-Manesh et al., 2001) +NADH010106 Hydropathy scale based on self-information values in the two-state model (36% accessibility) (Naderi-Manesh et al., 2001) +NADH010107 Hydropathy scale based on self-information values in the two-state model (50% accessibility) (Naderi-Manesh et al., 2001) +MONM990201 Averaged turn propensities in a transmembrane helix (Monne et al., 1999) +KOEP990101 Alpha-helix propensity derived from designed sequences (Koehl-Levitt, 1999) +KOEP990102 Beta-sheet propensity derived from designed sequences (Koehl-Levitt, 1999) +CEDJ970101 Composition of amino acids in extracellular proteins (percent) (Cedano et al., 1997) +CEDJ970102 Composition of amino acids in anchored proteins (percent) (Cedano et al., 1997) +CEDJ970103 Composition of amino acids in membrane proteins (percent) (Cedano et al., 1997) +CEDJ970104 Composition of amino acids in intracellular proteins (percent) (Cedano et al., 1997) +CEDJ970105 Composition of amino acids in nuclear proteins (percent) (Cedano et al., 1997) +FUKS010101 Surface composition of amino acids in intracellular proteins of thermophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010102 Surface composition of amino acids in intracellular proteins of mesophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010103 Surface composition of amino acids in extracellular proteins of mesophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010104 Surface composition of amino acids in nuclear proteins (percent) (Fukuchi-Nishikawa, 2001) +FUKS010105 Interior composition of amino acids in intracellular proteins of thermophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010106 Interior composition of amino acids in intracellular proteins of mesophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010107 Interior composition of amino acids in extracellular proteins of mesophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010108 Interior composition of amino acids in nuclear proteins (percent) (Fukuchi-Nishikawa, 2001) +FUKS010109 Entire chain composition of amino acids in intracellular proteins of thermophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010110 Entire chain composition of amino acids in intracellular proteins of mesophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010111 Entire chain composition of amino acids in extracellular proteins of mesophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010112 Entire chain compositino of amino acids in nuclear proteins (percent) (Fukuchi-Nishikawa, 2001) +AVBF000101 Screening coefficients gamma, local (Avbelj, 2000) +AVBF000102 Screening coefficients gamma, non-local (Avbelj, 2000) +AVBF000103 Slopes tripeptide, FDPB VFF neutral (Avbelj, 2000) +AVBF000104 Slopes tripeptides, LD VFF neutral (Avbelj, 2000) +AVBF000105 Slopes tripeptide, FDPB VFF noside (Avbelj, 2000) +AVBF000106 Slopes tripeptide FDPB VFF all (Avbelj, 2000) +AVBF000107 Slopes tripeptide FDPB PARSE neutral (Avbelj, 2000) +AVBF000108 Slopes dekapeptide, FDPB VFF neutral (Avbelj, 2000) +AVBF000109 Slopes proteins, FDPB VFF neutral (Avbelj, 2000) +YANJ020101 Side-chain conformation by gaussian evolutionary method (Yang et al., 2002) +MITS020101 Amphiphilicity index (Mitaku et al., 2002) +TSAJ990101 Volumes including the crystallographic waters using the ProtOr (Tsai et al., 1999) +TSAJ990102 Volumes not including the crystallographic waters using the ProtOr (Tsai et al., 1999) +COSI940101 Electron-ion interaction potential values (Cosic, 1994) +PONP930101 Hydrophobicity scales (Ponnuswamy, 1993) +WILM950101 Hydrophobicity coefficient in RP-HPLC, C18 with 0.1%TFA/MeCN/H2O (Wilce et al. 1995) +WILM950102 Hydrophobicity coefficient in RP-HPLC, C8 with 0.1%TFA/MeCN/H2O (Wilce et al. 1995) +WILM950103 Hydrophobicity coefficient in RP-HPLC, C4 with 0.1%TFA/MeCN/H2O (Wilce et al. 1995) +WILM950104 Hydrophobicity coefficient in RP-HPLC, C18 with 0.1%TFA/2-PrOH/MeCN/H2O (Wilce et al. 1995) +KUHL950101 Hydrophilicity scale (Kuhn et al., 1995) +GUOD860101 Retention coefficient at pH 2 (Guo et al., 1986) +JURD980101 Modified Kyte-Doolittle hydrophobicity scale (Juretic et al., 1998) +BASU050101 Interactivity scale obtained from the contact matrix (Bastolla et al., 2005) +BASU050102 Interactivity scale obtained by maximizing the mean of correlation coefficient over single-domain globular proteins (Bastolla et al., 2005) +BASU050103 Interactivity scale obtained by maximizing the mean of correlation coefficient over pairs of sequences sharing the TIM barrel fold (Bastolla et al., 2005) +SUYM030101 Linker propensity index (Suyama-Ohara, 2003) +PUNT030101 Knowledge-based membrane-propensity scale from 1D_Helix in MPtopo databases (Punta-Maritan, 2003) +PUNT030102 Knowledge-based membrane-propensity scale from 3D_Helix in MPtopo databases (Punta-Maritan, 2003) +GEOR030101 Linker propensity from all dataset (George-Heringa, 2003) +GEOR030102 Linker propensity from 1-linker dataset (George-Heringa, 2003) +GEOR030103 Linker propensity from 2-linker dataset (George-Heringa, 2003) +GEOR030104 Linker propensity from 3-linker dataset (George-Heringa, 2003) +GEOR030105 Linker propensity from small dataset (linker length is less than six residues) (George-Heringa, 2003) +GEOR030106 Linker propensity from medium dataset (linker length is between six and 14 residues) (George-Heringa, 2003) +GEOR030107 Linker propensity from long dataset (linker length is greater than 14 residues) (George-Heringa, 2003) +GEOR030108 Linker propensity from helical (annotated by DSSP) dataset (George-Heringa, 2003) +GEOR030109 Linker propensity from non-helical (annotated by DSSP) dataset (George-Heringa, 2003) +ZHOH040101 The stability scale from the knowledge-based atom-atom potential (Zhou-Zhou, 2004) +ZHOH040102 The relative stability scale extracted from mutation experiments (Zhou-Zhou, 2004) +ZHOH040103 Buriability (Zhou-Zhou, 2004) +BAEK050101 Linker index (Bae et al., 2005) +HARY940101 Mean volumes of residues buried in protein interiors (Harpaz et al., 1994) +PONJ960101 Average volumes of residues (Pontius et al., 1996) +DIGM050101 Hydrostatic pressure asymmetry index, PAI (Di Giulio, 2005) +WOLR790101 Hydrophobicity index (Wolfenden et al., 1979) +OLSK800101 Average internal preferences (Olsen, 1980) +KIDA850101 Hydrophobicity-related index (Kidera et al., 1985) +GUYH850102 Apparent partition energies calculated from Wertz-Scheraga index (Guy, 1985) +GUYH850103 Apparent partition energies calculated from Robson-Osguthorpe index (Guy, 1985) +GUYH850104 Apparent partition energies calculated from Janin index (Guy, 1985) +GUYH850105 Apparent partition energies calculated from Chothia index (Guy, 1985) +ROSM880104 Hydropathies of amino acid side chains, neutral form (Roseman, 1988) +ROSM880105 Hydropathies of amino acid side chains, pi-values in pH 7.0 (Roseman, 1988) +JACR890101 Weights from the IFH scale (Jacobs-White, 1989) +COWR900101 Hydrophobicity index, 3.0 pH (Cowan-Whittaker, 1990) +BLAS910101 Scaled side chain hydrophobicity values (Black-Mould, 1991) +CASG920101 Hydrophobicity scale from native protein structures (Casari-Sippl, 1992) +CORJ870101 NNEIG index (Cornette et al., 1987) +CORJ870102 SWEIG index (Cornette et al., 1987) +CORJ870103 PRIFT index (Cornette et al., 1987) +CORJ870104 PRILS index (Cornette et al., 1987) +CORJ870105 ALTFT index (Cornette et al., 1987) +CORJ870106 ALTLS index (Cornette et al., 1987) +CORJ870107 TOTFT index (Cornette et al., 1987) +CORJ870108 TOTLS index (Cornette et al., 1987) +MIYS990101 Relative partition energies derived by the Bethe approximation (Miyazawa-Jernigan, 1999) +MIYS990102 Optimized relative partition energies - method A (Miyazawa-Jernigan, 1999) +MIYS990103 Optimized relative partition energies - method B (Miyazawa-Jernigan, 1999) +MIYS990104 Optimized relative partition energies - method C (Miyazawa-Jernigan, 1999) +MIYS990105 Optimized relative partition energies - method D (Miyazawa-Jernigan, 1999) +ENGD860101 Hydrophobicity index (Engelman et al., 1986) +FASG890101 Hydrophobicity index (Fasman, 1989) +KARS160101 Number of vertices (order of the graph) (Karkbara-Knisley, 2016) +KARS160102 Number of edges (size of the graph) (Karkbara-Knisley, 2016) +KARS160103 Total weighted degree of the graph (obtained by adding all the weights of all the vertices) (Karkbara-Knisley, 2016) +KARS160104 Weighted domination number (Karkbara-Knisley, 2016) +KARS160105 Average eccentricity (Karkbara-Knisley, 2016) +KARS160106 Radius (minimum eccentricity) (Karkbara-Knisley, 2016) +KARS160107 Diameter (maximum eccentricity) (Karkbara-Knisley, 2016) +KARS160108 Average weighted degree (total degree, divided by the number of vertices) (Karkbara-Knisley, 2016) +KARS160109 Maximum eigenvalue of the weighted Laplacian matrix of the graph (Karkbara-Knisley, 2016) +KARS160110 Minimum eigenvalue of the weighted Laplacian matrix of the graph (Karkbara-Knisley, 2016) +KARS160111 Average eigenvalue of the Laplacian matrix of the the graph (Karkbara-Knisley, 2016) +KARS160112 Second smallest eigenvalue of the Laplacian matrix of the graph (Karkbara-Knisley, 2016) +KARS160113 Weighted domination number using the atomic number (Karkbara-Knisley, 2016) +KARS160114 Average weighted eccentricity based on the the atomic number (Karkbara-Knisley, 2016) +KARS160115 Weighted radius based on the atomic number (minimum eccentricity) (Karkbara-Knisley, 2016) +KARS160116 Weighted diameter based on the atomic number (maximum eccentricity) (Karkbara-Knisley, 2016) +KARS160117 Total weighted atomic number of the graph (obtained by summing all the atomic number of each of the vertices in the graph) (Karkbara-Knisley, 2016) +KARS160118 Average weighted atomic number or degree based on atomic number in the graph (Karkbara-Knisley, 2016) +KARS160119 Weighted maximum eigenvalue based on the atomic numbers (Karkbara-Knisley, 2016) +KARS160120 Weighted minimum eigenvalue based on the atomic numbers (Karkbara-Knisley, 2016) +KARS160121 Weighted average eigenvalue based on the atomic numbers (Karkbara-Knisley, 2016) +KARS160122 Weighted second smallest eigenvalue of the weighted Laplacian matrix (Karkbara-Knisley, 2016) +List of 94 Amino Acid Matrices in AAindex ver.9.2 + +The columns correspond to the AAindex accession number and the description of +each matrix. + +ALTS910101 The PAM-120 matrix (Altschul, 1991) +BENS940101 Log-odds scoring matrix collected in 6.4-8.7 PAM (Benner et al., 1994) +BENS940102 Log-odds scoring matrix collected in 22-29 PAM (Benner et al., 1994) +BENS940103 Log-odds scoring matrix collected in 74-100 PAM (Benner et al., 1994) +BENS940104 Genetic code matrix (Benner et al., 1994) +CSEM940101 Residue replace ability matrix (Cserzo et al., 1994) +DAYM780301 Log odds matrix for 250 PAMs (Dayhoff et al., 1978) +FEND850101 Structure-Genetic matrix (Feng et al., 1985) +FITW660101 Mutation values for the interconversion of amino acid pairs (Fitch, 1966) +GEOD900101 Hydrophobicity scoring matrix (George et al., 1990) +GONG920101 The mutation matrix for initially aligning (Gonnet et al., 1992) +GRAR740104 Chemical distance (Grantham, 1974) +HENS920101 BLOSUM45 substitution matrix (Henikoff-Henikoff, 1992) +HENS920102 BLOSUM62 substitution matrix (Henikoff-Henikoff, 1992) +HENS920103 BLOSUM80 substitution matrix (Henikoff-Henikoff, 1992) +JOHM930101 Structure-based amino acid scoring table (Johnson-Overington, 1993) +JOND920103 The 250 PAM PET91 matrix (Jones et al., 1992) +JOND940101 The 250 PAM transmembrane protein exchange matrix (Jones et al., 1994) +KOLA920101 Conformational similarity weight matrix (Kolaskar-Kulkarni-Kale, 1992) +LEVJ860101 The secondary structure similarity matrix (Levin et al., 1986) +LUTR910101 Structure-based comparison table for outside other class (Luthy et al., 1991) +LUTR910102 Structure-based comparison table for inside other class (Luthy et al., 1991) +LUTR910103 Structure-based comparison table for outside alpha class (Luthy et al., 1991) +LUTR910104 Structure-based comparison table for inside alpha class (Luthy et al., 1991) +LUTR910105 Structure-based comparison table for outside beta class (Luthy et al., 1991) +LUTR910106 Structure-based comparison table for inside beta class (Luthy et al., 1991) +LUTR910107 Structure-based comparison table for other class (Luthy et al., 1991) +LUTR910108 Structure-based comparison table for alpha helix class (Luthy et al., 1991) +LUTR910109 Structure-based comparison table for beta strand class (Luthy et al., 1991) +MCLA710101 The similarity of pairs of amino acids (McLachlan, 1971) +MCLA720101 Chemical similarity scores (McLachlan, 1972) +MIYS930101 Base-substitution-protein-stability matrix (Miyazawa-Jernigan, 1993) +MIYT790101 Amino acid pair distance (Miyata et al., 1979) +MOHR870101 EMPAR matrix (Mohana Rao, 1987) +NIEK910101 Structure-derived correlation matrix 1 (Niefind-Schomburg, 1991) +NIEK910102 Structure-derived correlation matrix 2 (Niefind-Schomburg, 1991) +OVEJ920101 STR matrix from structure-based alignments (Overington et al., 1992) +QU_C930101 Cross-correlation coefficients of preference factors main chain (Qu et al., 1993) +QU_C930102 Cross-correlation coefficients of preference factors side chain (Qu et al., 1993) +QU_C930103 The mutant distance based on spatial preference factor (Qu et al., 1993) +RISJ880101 Scoring matrix (Risler et al., 1988) +TUDE900101 isomorphicity of replacements (Tudos et al., 1990) +AZAE970101 The single residue substitution matrix from interchanges of spatially neighbouring residues (Azarya-Sprinzak et al., 1997) +AZAE970102 The substitution matrix derived from spatially conserved motifs (Azarya-Sprinzak et al., 1997) +RIER950101 Hydrophobicity scoring matrix (Riek et al., 1995) +WEIL970101 WAC matrix constructed from amino acid comparative profiles (Wei et al., 1997) +WEIL970102 Difference matrix obtained by subtracting the BLOSUM62 from the WAC matrix (Wei et al., 1997) +MEHP950101 (Mehta et al., 1995) +MEHP950102 (Mehta et al., 1995) +MEHP950103 (Mehta et al., 1995) +KAPO950101 (Kapp et al., 1995) +VOGG950101 (Vogt et al., 1995) +KOSJ950101 Context-dependent optimal substitution matrices for exposed helix (Koshi-Goldstein, 1995) +KOSJ950102 Context-dependent optimal substitution matrices for exposed beta (Koshi-Goldstein, 1995) +KOSJ950103 Context-dependent optimal substitution matrices for exposed turn (Koshi-Goldstein, 1995) +KOSJ950104 Context-dependent optimal substitution matrices for exposed coil (Koshi-Goldstein, 1995) +KOSJ950105 Context-dependent optimal substitution matrices for buried helix (Koshi-Goldstein, 1995) +KOSJ950106 Context-dependent optimal substitution matrices for buried beta (Koshi-Goldstein, 1995) +KOSJ950107 Context-dependent optimal substitution matrices for buried turn (Koshi-Goldstein, 1995) +KOSJ950108 Context-dependent optimal substitution matrices for buried coil (Koshi-Goldstein, 1995) +KOSJ950109 Context-dependent optimal substitution matrices for alpha helix (Koshi-Goldstein, 1995) +KOSJ950110 Context-dependent optimal substitution matrices for beta sheet (Koshi-Goldstein, 1995) +KOSJ950111 Context-dependent optimal substitution matrices for turn (Koshi-Goldstein, 1995) +KOSJ950112 Context-dependent optimal substitution matrices for coil (Koshi-Goldstein, 1995) +KOSJ950113 Context-dependent optimal substitution matrices for exposed residues (Koshi-Goldstein, 1995) +KOSJ950114 Context-dependent optimal substitution matrices for buried residues (Koshi-Goldstein, 1995) +KOSJ950115 Context-dependent optimal substitution matrices for all residues (Koshi-Goldstein, 1995) +OVEJ920102 Environment-specific amino acid substitution matrix for alpha residues (Overington et al., 1992) +OVEJ920103 Environment-specific amino acid substitution matrix for beta residues (Overington et al., 1992) +OVEJ920104 Environment-specific amino acid substitution matrix for accessible residues (Overington et al., 1992) +OVEJ920105 Environment-specific amino acid substitution matrix for inaccessible residues (Overington et al., 1992) +LINK010101 Substitution matrices from an neural network model (Lin et al., 2001) +BLAJ010101 Matrix built from structural superposition data for identifying potential remote homologues (Blake-Cohen, 2001) +PRLA000101 Structure derived matrix (SDM) for alignment of distantly related sequences (Prlic et al., 2000) +PRLA000102 Homologous structure dereived matrix (HSDM) for alignment of distantly related sequences (Prlic et al., 2000) +DOSZ010101 Amino acid similarity matrix based on the sausage force field (Dosztanyi-Torda, 2001) +DOSZ010102 Normalised version of SM_SAUSAGE (Dosztanyi-Torda, 2001) +DOSZ010103 An amino acid similarity matrix based on the THREADER force field (Dosztanyi-Torda, 2001) +DOSZ010104 Normalised version of SM_THREADER (Dosztanyi-Torda, 2001) +GIAG010101 Residue substitutions matrix from thermo/mesophilic to psychrophilic enzymes (Gianese et al., 2001) +DAYM780302 Log odds matrix for 40 PAMs (Dayhoff et al., 1978) +HENS920104 BLOSUM50 substitution matrix (Henikoff-Henikoff, 1992) +QUIB020101 STROMA score matrix for the alignment of known distant homologs (Qian-Goldstein, 2002) +NAOD960101 Substitution matrix derived from the single residue interchanges at spatially conserved regions of proteins (Naor et al., 1996) +RUSR970101 Substitution matrix based on structural alignments of analogous proteins (Russell et al., 1997) +RUSR970102 Substitution matrix based on structural alignments of remote homolous proteins (Russell et al., 1997) +RUSR970103 Substitution matrix based on structural alignments of analogous and remote homolous proteins (Russell et al., 1997) +OGAK980101 Substitution matrix derived from structural alignments by maximizing entropy (Ogata et al., 1998) +KANM000101 Substitution matrix (OPTIMA) derived by maximizing discrimination between homologs and non-homologs (Kann et al., 2000) +NGPC000101 Substitution matrix (PHAT) built from hydrophobic and transmembrane regions of the Blocks database (Ng et al., 2000) +MUET010101 Non-symmetric substitution matrix (SLIM) for detection of homologous transmembrane proteins (Mueller et al., 2001) +MUET020101 Substitution matrix (VTML160) obtained by maximum likelihood estimation (Mueller et al., 2002) +MUET020102 Substitution matrix (VTML250) obtained by maximum likelihood estimation (Mueller et al., 2002) +CROG050101 Substitution matrix computed from the Dirichlet Mixture Model (Crooks-Brenner, 2005) +List of 47 Amino Acid Matrices in AAindex ver.9.2 + +The columns correspond to the AAindex accession number and the description of +each contact potential matrix. + +TANS760101 Statistical contact potential derived from 25 x-ray protein structures +TANS760102 Number of contacts between side chains derived from 25 x-ray protein structures +ROBB790102 Interaction energies derived from side chain contacts in the interiors of known protein structures +BRYS930101 Distance-dependent statistical potential (only energies of contacts within 0-5 Angstrooms are included) +THOP960101 Mixed quasichemical and optimization-based protein contact potential +MIRL960101 Statistical potential derived by the maximization of the harmonic mean of Z scores +VENM980101 Statistical potential derived by the maximization of the perceptron criterion +BASU010101 Optimization-based potential derived by the modified perceptron criterion +MIYS850102 Quasichemical energy of transfer of amino acids from water to the protein environment +MIYS850103 Quasichemical energy of interactions in an average buried environment +MIYS960101 Quasichemical energy of transfer of amino acids from water to the protein environment +MIYS960102 Quasichemical energy of interactions in an average buried environment +MIYS960103 Number of contacts between side chains derived from 1168 x-ray protein structures +MIYS990106 Quasichemical energy of transfer of amino acids from water to the protein environment +MIYS990107 Quasichemical energy of interactions in an average buried environment +LIWA970101 Modified version of the Miyazawa-Jernigan transfer energy +KESO980101 Quasichemical transfer energy derived from interfacial regions of protein-protein complexes +KESO980102 Quasichemical energy in an average protein environment derived from interfacial regions of protein-protein complexes +MOOG990101 Quasichemical potential derived from interfacial regions of protein-protein complexes +BETM990101 Modified version of the Miyazawa-Jernigan transfer energy +TOBD000101 Optimization-derived potential obtained for small set of decoys +TOBD000102 Optimization-derived potential obtained for large set of decoys +PARB960101 Statistical contact potential derived by the quasichemical approximation +PARB960102 Modified version of the Miyazawa-Jernigan transfer energy +KOLA930101 Statistical potential derived by the quasichemical approximation +GODA950101 Quasichemical statistical potential derived from buried contacts +SKOJ970101 Statistical potential derived by the quasichemical approximation +SKOJ000101 Statistical quasichemical potential with the partially composition-corrected pair scale +SKOJ000102 Statistical quasichemical potential with the composition-corrected pair scale +BONM030101 Quasichemical statistical potential for the antiparallel orientation of interacting side groups +BONM030102 Quasichemical statistical potential for the intermediate orientation of interacting side groups +BONM030103 Quasichemical statistical potential for the parallel orientation of interacting side groups +BONM030104 Distances between centers of interacting side chains in the antiparallel orientation +BONM030105 Distances between centers of interacting side chains in the intermediate orientation +BONM030106 Distances between centers of interacting side chains in the parallel orientation +MICC010101 Optimization-derived potential +SIMK990101 Distance-dependent statistical potential (contacts within 0-5 Angstrooms) +SIMK990102 Distance-dependent statistical potential (contacts within 5-7.5 Angstrooms) +SIMK990103 Distance-dependent statistical potential (contacts within 7.5-10 Angstrooms) +SIMK990104 Distance-dependent statistical potential (contacts within 10-12 Angstrooms) +SIMK990105 Distance-dependent statistical potential (contacts longer than 12 Angstrooms) +ZHAC000101 Environment-dependent residue contact energies (rows = helix, cols = helix) +ZHAC000102 Environment-dependent residue contact energies (rows = helix, cols = strand) +ZHAC000103 Environment-dependent residue contact energies (rows = helix, cols = coil) +ZHAC000104 Environment-dependent residue contact energies (rows = strand, cols = strand) +ZHAC000105 Environment-dependent residue contact energies (rows = strand, cols = coil) +ZHAC000106 Environment-dependent residue contact energies (rows = coil, cols = coil) diff --git a/scripts/aa_index_scripts/list_of_indices b/scripts/aa_index_scripts/list_of_indices new file mode 100644 index 0000000..5af9205 --- /dev/null +++ b/scripts/aa_index_scripts/list_of_indices @@ -0,0 +1,571 @@ +List of 566 Amino Acid Indices in AAindex ver.9.2 + +The columns correspond to the AAindex accession number and the description of +each index. + +ANDN920101 alpha-CH chemical shifts (Andersen et al., 1992) +ARGP820101 Hydrophobicity index (Argos et al., 1982) +ARGP820102 Signal sequence helical potential (Argos et al., 1982) +ARGP820103 Membrane-buried preference parameters (Argos et al., 1982) +BEGF750101 Conformational parameter of inner helix (Beghin-Dirkx, 1975) +BEGF750102 Conformational parameter of beta-structure (Beghin-Dirkx, 1975) +BEGF750103 Conformational parameter of beta-turn (Beghin-Dirkx, 1975) +BHAR880101 Average flexibility indices (Bhaskaran-Ponnuswamy, 1988) +BIGC670101 Residue volume (Bigelow, 1967) +BIOV880101 Information value for accessibility; average fraction 35% (Biou et al., 1988) +BIOV880102 Information value for accessibility; average fraction 23% (Biou et al., 1988) +BROC820101 Retention coefficient in TFA (Browne et al., 1982) +BROC820102 Retention coefficient in HFBA (Browne et al., 1982) +BULH740101 Transfer free energy to surface (Bull-Breese, 1974) +BULH740102 Apparent partial specific volume (Bull-Breese, 1974) +BUNA790101 alpha-NH chemical shifts (Bundi-Wuthrich, 1979) +BUNA790102 alpha-CH chemical shifts (Bundi-Wuthrich, 1979) +BUNA790103 Spin-spin coupling constants 3JHalpha-NH (Bundi-Wuthrich, 1979) +BURA740101 Normalized frequency of alpha-helix (Burgess et al., 1974) +BURA740102 Normalized frequency of extended structure (Burgess et al., 1974) +CHAM810101 Steric parameter (Charton, 1981) +CHAM820101 Polarizability parameter (Charton-Charton, 1982) +CHAM820102 Free energy of solution in water, kcal/mole (Charton-Charton, 1982) +CHAM830101 The Chou-Fasman parameter of the coil conformation (Charton-Charton, 1983) +CHAM830102 A parameter defined from the residuals obtained from the best correlation of the Chou-Fasman parameter of beta-sheet (Charton-Charton, 1983) +CHAM830103 The number of atoms in the side chain labelled 1+1 (Charton-Charton, 1983) +CHAM830104 The number of atoms in the side chain labelled 2+1 (Charton-Charton, 1983) +CHAM830105 The number of atoms in the side chain labelled 3+1 (Charton-Charton, 1983) +CHAM830106 The number of bonds in the longest chain (Charton-Charton, 1983) +CHAM830107 A parameter of charge transfer capability (Charton-Charton, 1983) +CHAM830108 A parameter of charge transfer donor capability (Charton-Charton, 1983) +CHOC750101 Average volume of buried residue (Chothia, 1975) +CHOC760101 Residue accessible surface area in tripeptide (Chothia, 1976) +CHOC760102 Residue accessible surface area in folded protein (Chothia, 1976) +CHOC760103 Proportion of residues 95% buried (Chothia, 1976) +CHOC760104 Proportion of residues 100% buried (Chothia, 1976) +CHOP780101 Normalized frequency of beta-turn (Chou-Fasman, 1978a) +CHOP780201 Normalized frequency of alpha-helix (Chou-Fasman, 1978b) +CHOP780202 Normalized frequency of beta-sheet (Chou-Fasman, 1978b) +CHOP780203 Normalized frequency of beta-turn (Chou-Fasman, 1978b) +CHOP780204 Normalized frequency of N-terminal helix (Chou-Fasman, 1978b) +CHOP780205 Normalized frequency of C-terminal helix (Chou-Fasman, 1978b) +CHOP780206 Normalized frequency of N-terminal non helical region (Chou-Fasman, 1978b) +CHOP780207 Normalized frequency of C-terminal non helical region (Chou-Fasman, 1978b) +CHOP780208 Normalized frequency of N-terminal beta-sheet (Chou-Fasman, 1978b) +CHOP780209 Normalized frequency of C-terminal beta-sheet (Chou-Fasman, 1978b) +CHOP780210 Normalized frequency of N-terminal non beta region (Chou-Fasman, 1978b) +CHOP780211 Normalized frequency of C-terminal non beta region (Chou-Fasman, 1978b) +CHOP780212 Frequency of the 1st residue in turn (Chou-Fasman, 1978b) +CHOP780213 Frequency of the 2nd residue in turn (Chou-Fasman, 1978b) +CHOP780214 Frequency of the 3rd residue in turn (Chou-Fasman, 1978b) +CHOP780215 Frequency of the 4th residue in turn (Chou-Fasman, 1978b) +CHOP780216 Normalized frequency of the 2nd and 3rd residues in turn (Chou-Fasman, 1978b) +CIDH920101 Normalized hydrophobicity scales for alpha-proteins (Cid et al., 1992) +CIDH920102 Normalized hydrophobicity scales for beta-proteins (Cid et al., 1992) +CIDH920103 Normalized hydrophobicity scales for alpha+beta-proteins (Cid et al., 1992) +CIDH920104 Normalized hydrophobicity scales for alpha/beta-proteins (Cid et al., 1992) +CIDH920105 Normalized average hydrophobicity scales (Cid et al., 1992) +COHE430101 Partial specific volume (Cohn-Edsall, 1943) +CRAJ730101 Normalized frequency of middle helix (Crawford et al., 1973) +CRAJ730102 Normalized frequency of beta-sheet (Crawford et al., 1973) +CRAJ730103 Normalized frequency of turn (Crawford et al., 1973) +DAWD720101 Size (Dawson, 1972) +DAYM780101 Amino acid composition (Dayhoff et al., 1978a) +DAYM780201 Relative mutability (Dayhoff et al., 1978b) +DESM900101 Membrane preference for cytochrome b: MPH89 (Degli Esposti et al., 1990) +DESM900102 Average membrane preference: AMP07 (Degli Esposti et al., 1990) +EISD840101 Consensus normalized hydrophobicity scale (Eisenberg, 1984) +EISD860101 Solvation free energy (Eisenberg-McLachlan, 1986) +EISD860102 Atom-based hydrophobic moment (Eisenberg-McLachlan, 1986) +EISD860103 Direction of hydrophobic moment (Eisenberg-McLachlan, 1986) +FASG760101 Molecular weight (Fasman, 1976) +FASG760102 Melting point (Fasman, 1976) +FASG760103 Optical rotation (Fasman, 1976) +FASG760104 pK-N (Fasman, 1976) +FASG760105 pK-C (Fasman, 1976) +FAUJ830101 Hydrophobic parameter pi (Fauchere-Pliska, 1983) +FAUJ880101 Graph shape index (Fauchere et al., 1988) +FAUJ880102 Smoothed upsilon steric parameter (Fauchere et al., 1988) +FAUJ880103 Normalized van der Waals volume (Fauchere et al., 1988) +FAUJ880104 STERIMOL length of the side chain (Fauchere et al., 1988) +FAUJ880105 STERIMOL minimum width of the side chain (Fauchere et al., 1988) +FAUJ880106 STERIMOL maximum width of the side chain (Fauchere et al., 1988) +FAUJ880107 N.m.r. chemical shift of alpha-carbon (Fauchere et al., 1988) +FAUJ880108 Localized electrical effect (Fauchere et al., 1988) +FAUJ880109 Number of hydrogen bond donors (Fauchere et al., 1988) +FAUJ880110 Number of full nonbonding orbitals (Fauchere et al., 1988) +FAUJ880111 Positive charge (Fauchere et al., 1988) +FAUJ880112 Negative charge (Fauchere et al., 1988) +FAUJ880113 pK-a(RCOOH) (Fauchere et al., 1988) +FINA770101 Helix-coil equilibrium constant (Finkelstein-Ptitsyn, 1977) +FINA910101 Helix initiation parameter at posision i-1 (Finkelstein et al., 1991) +FINA910102 Helix initiation parameter at posision i,i+1,i+2 (Finkelstein et al., 1991) +FINA910103 Helix termination parameter at posision j-2,j-1,j (Finkelstein et al., 1991) +FINA910104 Helix termination parameter at posision j+1 (Finkelstein et al., 1991) +GARJ730101 Partition coefficient (Garel et al., 1973) +GEIM800101 Alpha-helix indices (Geisow-Roberts, 1980) +GEIM800102 Alpha-helix indices for alpha-proteins (Geisow-Roberts, 1980) +GEIM800103 Alpha-helix indices for beta-proteins (Geisow-Roberts, 1980) +GEIM800104 Alpha-helix indices for alpha/beta-proteins (Geisow-Roberts, 1980) +GEIM800105 Beta-strand indices (Geisow-Roberts, 1980) +GEIM800106 Beta-strand indices for beta-proteins (Geisow-Roberts, 1980) +GEIM800107 Beta-strand indices for alpha/beta-proteins (Geisow-Roberts, 1980) +GEIM800108 Aperiodic indices (Geisow-Roberts, 1980) +GEIM800109 Aperiodic indices for alpha-proteins (Geisow-Roberts, 1980) +GEIM800110 Aperiodic indices for beta-proteins (Geisow-Roberts, 1980) +GEIM800111 Aperiodic indices for alpha/beta-proteins (Geisow-Roberts, 1980) +GOLD730101 Hydrophobicity factor (Goldsack-Chalifoux, 1973) +GOLD730102 Residue volume (Goldsack-Chalifoux, 1973) +GRAR740101 Composition (Grantham, 1974) +GRAR740102 Polarity (Grantham, 1974) +GRAR740103 Volume (Grantham, 1974) +GUYH850101 Partition energy (Guy, 1985) +HOPA770101 Hydration number (Hopfinger, 1971), Cited by Charton-Charton (1982) +HOPT810101 Hydrophilicity value (Hopp-Woods, 1981) +HUTJ700101 Heat capacity (Hutchens, 1970) +HUTJ700102 Absolute entropy (Hutchens, 1970) +HUTJ700103 Entropy of formation (Hutchens, 1970) +ISOY800101 Normalized relative frequency of alpha-helix (Isogai et al., 1980) +ISOY800102 Normalized relative frequency of extended structure (Isogai et al., 1980) +ISOY800103 Normalized relative frequency of bend (Isogai et al., 1980) +ISOY800104 Normalized relative frequency of bend R (Isogai et al., 1980) +ISOY800105 Normalized relative frequency of bend S (Isogai et al., 1980) +ISOY800106 Normalized relative frequency of helix end (Isogai et al., 1980) +ISOY800107 Normalized relative frequency of double bend (Isogai et al., 1980) +ISOY800108 Normalized relative frequency of coil (Isogai et al., 1980) +JANJ780101 Average accessible surface area (Janin et al., 1978) +JANJ780102 Percentage of buried residues (Janin et al., 1978) +JANJ780103 Percentage of exposed residues (Janin et al., 1978) +JANJ790101 Ratio of buried and accessible molar fractions (Janin, 1979) +JANJ790102 Transfer free energy (Janin, 1979) +JOND750101 Hydrophobicity (Jones, 1975) +JOND750102 pK (-COOH) (Jones, 1975) +JOND920101 Relative frequency of occurrence (Jones et al., 1992) +JOND920102 Relative mutability (Jones et al., 1992) +JUKT750101 Amino acid distribution (Jukes et al., 1975) +JUNJ780101 Sequence frequency (Jungck, 1978) +KANM800101 Average relative probability of helix (Kanehisa-Tsong, 1980) +KANM800102 Average relative probability of beta-sheet (Kanehisa-Tsong, 1980) +KANM800103 Average relative probability of inner helix (Kanehisa-Tsong, 1980) +KANM800104 Average relative probability of inner beta-sheet (Kanehisa-Tsong, 1980) +KARP850101 Flexibility parameter for no rigid neighbors (Karplus-Schulz, 1985) +KARP850102 Flexibility parameter for one rigid neighbor (Karplus-Schulz, 1985) +KARP850103 Flexibility parameter for two rigid neighbors (Karplus-Schulz, 1985) +KHAG800101 The Kerr-constant increments (Khanarian-Moore, 1980) +KLEP840101 Net charge (Klein et al., 1984) +KRIW710101 Side chain interaction parameter (Krigbaum-Rubin, 1971) +KRIW790101 Side chain interaction parameter (Krigbaum-Komoriya, 1979) +KRIW790102 Fraction of site occupied by water (Krigbaum-Komoriya, 1979) +KRIW790103 Side chain volume (Krigbaum-Komoriya, 1979) +KYTJ820101 Hydropathy index (Kyte-Doolittle, 1982) +LAWE840101 Transfer free energy, CHP/water (Lawson et al., 1984) +LEVM760101 Hydrophobic parameter (Levitt, 1976) +LEVM760102 Distance between C-alpha and centroid of side chain (Levitt, 1976) +LEVM760103 Side chain angle theta(AAR) (Levitt, 1976) +LEVM760104 Side chain torsion angle phi(AAAR) (Levitt, 1976) +LEVM760105 Radius of gyration of side chain (Levitt, 1976) +LEVM760106 van der Waals parameter R0 (Levitt, 1976) +LEVM760107 van der Waals parameter epsilon (Levitt, 1976) +LEVM780101 Normalized frequency of alpha-helix, with weights (Levitt, 1978) +LEVM780102 Normalized frequency of beta-sheet, with weights (Levitt, 1978) +LEVM780103 Normalized frequency of reverse turn, with weights (Levitt, 1978) +LEVM780104 Normalized frequency of alpha-helix, unweighted (Levitt, 1978) +LEVM780105 Normalized frequency of beta-sheet, unweighted (Levitt, 1978) +LEVM780106 Normalized frequency of reverse turn, unweighted (Levitt, 1978) +LEWP710101 Frequency of occurrence in beta-bends (Lewis et al., 1971) +LIFS790101 Conformational preference for all beta-strands (Lifson-Sander, 1979) +LIFS790102 Conformational preference for parallel beta-strands (Lifson-Sander, 1979) +LIFS790103 Conformational preference for antiparallel beta-strands (Lifson-Sander, 1979) +MANP780101 Average surrounding hydrophobicity (Manavalan-Ponnuswamy, 1978) +MAXF760101 Normalized frequency of alpha-helix (Maxfield-Scheraga, 1976) +MAXF760102 Normalized frequency of extended structure (Maxfield-Scheraga, 1976) +MAXF760103 Normalized frequency of zeta R (Maxfield-Scheraga, 1976) +MAXF760104 Normalized frequency of left-handed alpha-helix (Maxfield-Scheraga, 1976) +MAXF760105 Normalized frequency of zeta L (Maxfield-Scheraga, 1976) +MAXF760106 Normalized frequency of alpha region (Maxfield-Scheraga, 1976) +MCMT640101 Refractivity (McMeekin et al., 1964), Cited by Jones (1975) +MEEJ800101 Retention coefficient in HPLC, pH7.4 (Meek, 1980) +MEEJ800102 Retention coefficient in HPLC, pH2.1 (Meek, 1980) +MEEJ810101 Retention coefficient in NaClO4 (Meek-Rossetti, 1981) +MEEJ810102 Retention coefficient in NaH2PO4 (Meek-Rossetti, 1981) +MEIH800101 Average reduced distance for C-alpha (Meirovitch et al., 1980) +MEIH800102 Average reduced distance for side chain (Meirovitch et al., 1980) +MEIH800103 Average side chain orientation angle (Meirovitch et al., 1980) +MIYS850101 Effective partition energy (Miyazawa-Jernigan, 1985) +NAGK730101 Normalized frequency of alpha-helix (Nagano, 1973) +NAGK730102 Normalized frequency of bata-structure (Nagano, 1973) +NAGK730103 Normalized frequency of coil (Nagano, 1973) +NAKH900101 AA composition of total proteins (Nakashima et al., 1990) +NAKH900102 SD of AA composition of total proteins (Nakashima et al., 1990) +NAKH900103 AA composition of mt-proteins (Nakashima et al., 1990) +NAKH900104 Normalized composition of mt-proteins (Nakashima et al., 1990) +NAKH900105 AA composition of mt-proteins from animal (Nakashima et al., 1990) +NAKH900106 Normalized composition from animal (Nakashima et al., 1990) +NAKH900107 AA composition of mt-proteins from fungi and plant (Nakashima et al., 1990) +NAKH900108 Normalized composition from fungi and plant (Nakashima et al., 1990) +NAKH900109 AA composition of membrane proteins (Nakashima et al., 1990) +NAKH900110 Normalized composition of membrane proteins (Nakashima et al., 1990) +NAKH900111 Transmembrane regions of non-mt-proteins (Nakashima et al., 1990) +NAKH900112 Transmembrane regions of mt-proteins (Nakashima et al., 1990) +NAKH900113 Ratio of average and computed composition (Nakashima et al., 1990) +NAKH920101 AA composition of CYT of single-spanning proteins (Nakashima-Nishikawa, 1992) +NAKH920102 AA composition of CYT2 of single-spanning proteins (Nakashima-Nishikawa, 1992) +NAKH920103 AA composition of EXT of single-spanning proteins (Nakashima-Nishikawa, 1992) +NAKH920104 AA composition of EXT2 of single-spanning proteins (Nakashima-Nishikawa, 1992) +NAKH920105 AA composition of MEM of single-spanning proteins (Nakashima-Nishikawa, 1992) +NAKH920106 AA composition of CYT of multi-spanning proteins (Nakashima-Nishikawa, 1992) +NAKH920107 AA composition of EXT of multi-spanning proteins (Nakashima-Nishikawa, 1992) +NAKH920108 AA composition of MEM of multi-spanning proteins (Nakashima-Nishikawa, 1992) +NISK800101 8 A contact number (Nishikawa-Ooi, 1980) +NISK860101 14 A contact number (Nishikawa-Ooi, 1986) +NOZY710101 Transfer energy, organic solvent/water (Nozaki-Tanford, 1971) +OOBM770101 Average non-bonded energy per atom (Oobatake-Ooi, 1977) +OOBM770102 Short and medium range non-bonded energy per atom (Oobatake-Ooi, 1977) +OOBM770103 Long range non-bonded energy per atom (Oobatake-Ooi, 1977) +OOBM770104 Average non-bonded energy per residue (Oobatake-Ooi, 1977) +OOBM770105 Short and medium range non-bonded energy per residue (Oobatake-Ooi, 1977) +OOBM850101 Optimized beta-structure-coil equilibrium constant (Oobatake et al., 1985) +OOBM850102 Optimized propensity to form reverse turn (Oobatake et al., 1985) +OOBM850103 Optimized transfer energy parameter (Oobatake et al., 1985) +OOBM850104 Optimized average non-bonded energy per atom (Oobatake et al., 1985) +OOBM850105 Optimized side chain interaction parameter (Oobatake et al., 1985) +PALJ810101 Normalized frequency of alpha-helix from LG (Palau et al., 1981) +PALJ810102 Normalized frequency of alpha-helix from CF (Palau et al., 1981) +PALJ810103 Normalized frequency of beta-sheet from LG (Palau et al., 1981) +PALJ810104 Normalized frequency of beta-sheet from CF (Palau et al., 1981) +PALJ810105 Normalized frequency of turn from LG (Palau et al., 1981) +PALJ810106 Normalized frequency of turn from CF (Palau et al., 1981) +PALJ810107 Normalized frequency of alpha-helix in all-alpha class (Palau et al., 1981) +PALJ810108 Normalized frequency of alpha-helix in alpha+beta class (Palau et al., 1981) +PALJ810109 Normalized frequency of alpha-helix in alpha/beta class (Palau et al., 1981) +PALJ810110 Normalized frequency of beta-sheet in all-beta class (Palau et al., 1981) +PALJ810111 Normalized frequency of beta-sheet in alpha+beta class (Palau et al., 1981) +PALJ810112 Normalized frequency of beta-sheet in alpha/beta class (Palau et al., 1981) +PALJ810113 Normalized frequency of turn in all-alpha class (Palau et al., 1981) +PALJ810114 Normalized frequency of turn in all-beta class (Palau et al., 1981) +PALJ810115 Normalized frequency of turn in alpha+beta class (Palau et al., 1981) +PALJ810116 Normalized frequency of turn in alpha/beta class (Palau et al., 1981) +PARJ860101 HPLC parameter (Parker et al., 1986) +PLIV810101 Partition coefficient (Pliska et al., 1981) +PONP800101 Surrounding hydrophobicity in folded form (Ponnuswamy et al., 1980) +PONP800102 Average gain in surrounding hydrophobicity (Ponnuswamy et al., 1980) +PONP800103 Average gain ratio in surrounding hydrophobicity (Ponnuswamy et al., 1980) +PONP800104 Surrounding hydrophobicity in alpha-helix (Ponnuswamy et al., 1980) +PONP800105 Surrounding hydrophobicity in beta-sheet (Ponnuswamy et al., 1980) +PONP800106 Surrounding hydrophobicity in turn (Ponnuswamy et al., 1980) +PONP800107 Accessibility reduction ratio (Ponnuswamy et al., 1980) +PONP800108 Average number of surrounding residues (Ponnuswamy et al., 1980) +PRAM820101 Intercept in regression analysis (Prabhakaran-Ponnuswamy, 1982) +PRAM820102 Slope in regression analysis x 1.0E1 (Prabhakaran-Ponnuswamy, 1982) +PRAM820103 Correlation coefficient in regression analysis (Prabhakaran-Ponnuswamy, 1982) +PRAM900101 Hydrophobicity (Prabhakaran, 1990) +PRAM900102 Relative frequency in alpha-helix (Prabhakaran, 1990) +PRAM900103 Relative frequency in beta-sheet (Prabhakaran, 1990) +PRAM900104 Relative frequency in reverse-turn (Prabhakaran, 1990) +PTIO830101 Helix-coil equilibrium constant (Ptitsyn-Finkelstein, 1983) +PTIO830102 Beta-coil equilibrium constant (Ptitsyn-Finkelstein, 1983) +QIAN880101 Weights for alpha-helix at the window position of -6 (Qian-Sejnowski, 1988) +QIAN880102 Weights for alpha-helix at the window position of -5 (Qian-Sejnowski, 1988) +QIAN880103 Weights for alpha-helix at the window position of -4 (Qian-Sejnowski, 1988) +QIAN880104 Weights for alpha-helix at the window position of -3 (Qian-Sejnowski, 1988) +QIAN880105 Weights for alpha-helix at the window position of -2 (Qian-Sejnowski, 1988) +QIAN880106 Weights for alpha-helix at the window position of -1 (Qian-Sejnowski, 1988) +QIAN880107 Weights for alpha-helix at the window position of 0 (Qian-Sejnowski, 1988) +QIAN880108 Weights for alpha-helix at the window position of 1 (Qian-Sejnowski, 1988) +QIAN880109 Weights for alpha-helix at the window position of 2 (Qian-Sejnowski, 1988) +QIAN880110 Weights for alpha-helix at the window position of 3 (Qian-Sejnowski, 1988) +QIAN880111 Weights for alpha-helix at the window position of 4 (Qian-Sejnowski, 1988) +QIAN880112 Weights for alpha-helix at the window position of 5 (Qian-Sejnowski, 1988) +QIAN880113 Weights for alpha-helix at the window position of 6 (Qian-Sejnowski, 1988) +QIAN880114 Weights for beta-sheet at the window position of -6 (Qian-Sejnowski, 1988) +QIAN880115 Weights for beta-sheet at the window position of -5 (Qian-Sejnowski, 1988) +QIAN880116 Weights for beta-sheet at the window position of -4 (Qian-Sejnowski, 1988) +QIAN880117 Weights for beta-sheet at the window position of -3 (Qian-Sejnowski, 1988) +QIAN880118 Weights for beta-sheet at the window position of -2 (Qian-Sejnowski, 1988) +QIAN880119 Weights for beta-sheet at the window position of -1 (Qian-Sejnowski, 1988) +QIAN880120 Weights for beta-sheet at the window position of 0 (Qian-Sejnowski, 1988) +QIAN880121 Weights for beta-sheet at the window position of 1 (Qian-Sejnowski, 1988) +QIAN880122 Weights for beta-sheet at the window position of 2 (Qian-Sejnowski, 1988) +QIAN880123 Weights for beta-sheet at the window position of 3 (Qian-Sejnowski, 1988) +QIAN880124 Weights for beta-sheet at the window position of 4 (Qian-Sejnowski, 1988) +QIAN880125 Weights for beta-sheet at the window position of 5 (Qian-Sejnowski, 1988) +QIAN880126 Weights for beta-sheet at the window position of 6 (Qian-Sejnowski, 1988) +QIAN880127 Weights for coil at the window position of -6 (Qian-Sejnowski, 1988) +QIAN880128 Weights for coil at the window position of -5 (Qian-Sejnowski, 1988) +QIAN880129 Weights for coil at the window position of -4 (Qian-Sejnowski, 1988) +QIAN880130 Weights for coil at the window position of -3 (Qian-Sejnowski, 1988) +QIAN880131 Weights for coil at the window position of -2 (Qian-Sejnowski, 1988) +QIAN880132 Weights for coil at the window position of -1 (Qian-Sejnowski, 1988) +QIAN880133 Weights for coil at the window position of 0 (Qian-Sejnowski, 1988) +QIAN880134 Weights for coil at the window position of 1 (Qian-Sejnowski, 1988) +QIAN880135 Weights for coil at the window position of 2 (Qian-Sejnowski, 1988) +QIAN880136 Weights for coil at the window position of 3 (Qian-Sejnowski, 1988) +QIAN880137 Weights for coil at the window position of 4 (Qian-Sejnowski, 1988) +QIAN880138 Weights for coil at the window position of 5 (Qian-Sejnowski, 1988) +QIAN880139 Weights for coil at the window position of 6 (Qian-Sejnowski, 1988) +RACS770101 Average reduced distance for C-alpha (Rackovsky-Scheraga, 1977) +RACS770102 Average reduced distance for side chain (Rackovsky-Scheraga, 1977) +RACS770103 Side chain orientational preference (Rackovsky-Scheraga, 1977) +RACS820101 Average relative fractional occurrence in A0(i) (Rackovsky-Scheraga, 1982) +RACS820102 Average relative fractional occurrence in AR(i) (Rackovsky-Scheraga, 1982) +RACS820103 Average relative fractional occurrence in AL(i) (Rackovsky-Scheraga, 1982) +RACS820104 Average relative fractional occurrence in EL(i) (Rackovsky-Scheraga, 1982) +RACS820105 Average relative fractional occurrence in E0(i) (Rackovsky-Scheraga, 1982) +RACS820106 Average relative fractional occurrence in ER(i) (Rackovsky-Scheraga, 1982) +RACS820107 Average relative fractional occurrence in A0(i-1) (Rackovsky-Scheraga, 1982) +RACS820108 Average relative fractional occurrence in AR(i-1) (Rackovsky-Scheraga, 1982) +RACS820109 Average relative fractional occurrence in AL(i-1) (Rackovsky-Scheraga, 1982) +RACS820110 Average relative fractional occurrence in EL(i-1) (Rackovsky-Scheraga, 1982) +RACS820111 Average relative fractional occurrence in E0(i-1) (Rackovsky-Scheraga, 1982) +RACS820112 Average relative fractional occurrence in ER(i-1) (Rackovsky-Scheraga, 1982) +RACS820113 Value of theta(i) (Rackovsky-Scheraga, 1982) +RACS820114 Value of theta(i-1) (Rackovsky-Scheraga, 1982) +RADA880101 Transfer free energy from chx to wat (Radzicka-Wolfenden, 1988) +RADA880102 Transfer free energy from oct to wat (Radzicka-Wolfenden, 1988) +RADA880103 Transfer free energy from vap to chx (Radzicka-Wolfenden, 1988) +RADA880104 Transfer free energy from chx to oct (Radzicka-Wolfenden, 1988) +RADA880105 Transfer free energy from vap to oct (Radzicka-Wolfenden, 1988) +RADA880106 Accessible surface area (Radzicka-Wolfenden, 1988) +RADA880107 Energy transfer from out to in(95%buried) (Radzicka-Wolfenden, 1988) +RADA880108 Mean polarity (Radzicka-Wolfenden, 1988) +RICJ880101 Relative preference value at N" (Richardson-Richardson, 1988) +RICJ880102 Relative preference value at N' (Richardson-Richardson, 1988) +RICJ880103 Relative preference value at N-cap (Richardson-Richardson, 1988) +RICJ880104 Relative preference value at N1 (Richardson-Richardson, 1988) +RICJ880105 Relative preference value at N2 (Richardson-Richardson, 1988) +RICJ880106 Relative preference value at N3 (Richardson-Richardson, 1988) +RICJ880107 Relative preference value at N4 (Richardson-Richardson, 1988) +RICJ880108 Relative preference value at N5 (Richardson-Richardson, 1988) +RICJ880109 Relative preference value at Mid (Richardson-Richardson, 1988) +RICJ880110 Relative preference value at C5 (Richardson-Richardson, 1988) +RICJ880111 Relative preference value at C4 (Richardson-Richardson, 1988) +RICJ880112 Relative preference value at C3 (Richardson-Richardson, 1988) +RICJ880113 Relative preference value at C2 (Richardson-Richardson, 1988) +RICJ880114 Relative preference value at C1 (Richardson-Richardson, 1988) +RICJ880115 Relative preference value at C-cap (Richardson-Richardson, 1988) +RICJ880116 Relative preference value at C' (Richardson-Richardson, 1988) +RICJ880117 Relative preference value at C" (Richardson-Richardson, 1988) +ROBB760101 Information measure for alpha-helix (Robson-Suzuki, 1976) +ROBB760102 Information measure for N-terminal helix (Robson-Suzuki, 1976) +ROBB760103 Information measure for middle helix (Robson-Suzuki, 1976) +ROBB760104 Information measure for C-terminal helix (Robson-Suzuki, 1976) +ROBB760105 Information measure for extended (Robson-Suzuki, 1976) +ROBB760106 Information measure for pleated-sheet (Robson-Suzuki, 1976) +ROBB760107 Information measure for extended without H-bond (Robson-Suzuki, 1976) +ROBB760108 Information measure for turn (Robson-Suzuki, 1976) +ROBB760109 Information measure for N-terminal turn (Robson-Suzuki, 1976) +ROBB760110 Information measure for middle turn (Robson-Suzuki, 1976) +ROBB760111 Information measure for C-terminal turn (Robson-Suzuki, 1976) +ROBB760112 Information measure for coil (Robson-Suzuki, 1976) +ROBB760113 Information measure for loop (Robson-Suzuki, 1976) +ROBB790101 Hydration free energy (Robson-Osguthorpe, 1979) +ROSG850101 Mean area buried on transfer (Rose et al., 1985) +ROSG850102 Mean fractional area loss (Rose et al., 1985) +ROSM880101 Side chain hydropathy, uncorrected for solvation (Roseman, 1988) +ROSM880102 Side chain hydropathy, corrected for solvation (Roseman, 1988) +ROSM880103 Loss of Side chain hydropathy by helix formation (Roseman, 1988) +SIMZ760101 Transfer free energy (Simon, 1976), Cited by Charton-Charton (1982) +SNEP660101 Principal component I (Sneath, 1966) +SNEP660102 Principal component II (Sneath, 1966) +SNEP660103 Principal component III (Sneath, 1966) +SNEP660104 Principal component IV (Sneath, 1966) +SUEM840101 Zimm-Bragg parameter s at 20 C (Sueki et al., 1984) +SUEM840102 Zimm-Bragg parameter sigma x 1.0E4 (Sueki et al., 1984) +SWER830101 Optimal matching hydrophobicity (Sweet-Eisenberg, 1983) +TANS770101 Normalized frequency of alpha-helix (Tanaka-Scheraga, 1977) +TANS770102 Normalized frequency of isolated helix (Tanaka-Scheraga, 1977) +TANS770103 Normalized frequency of extended structure (Tanaka-Scheraga, 1977) +TANS770104 Normalized frequency of chain reversal R (Tanaka-Scheraga, 1977) +TANS770105 Normalized frequency of chain reversal S (Tanaka-Scheraga, 1977) +TANS770106 Normalized frequency of chain reversal D (Tanaka-Scheraga, 1977) +TANS770107 Normalized frequency of left-handed helix (Tanaka-Scheraga, 1977) +TANS770108 Normalized frequency of zeta R (Tanaka-Scheraga, 1977) +TANS770109 Normalized frequency of coil (Tanaka-Scheraga, 1977) +TANS770110 Normalized frequency of chain reversal (Tanaka-Scheraga, 1977) +VASM830101 Relative population of conformational state A (Vasquez et al., 1983) +VASM830102 Relative population of conformational state C (Vasquez et al., 1983) +VASM830103 Relative population of conformational state E (Vasquez et al., 1983) +VELV850101 Electron-ion interaction potential (Veljkovic et al., 1985) +VENT840101 Bitterness (Venanzi, 1984) +VHEG790101 Transfer free energy to lipophilic phase (von Heijne-Blomberg, 1979) +WARP780101 Average interactions per side chain atom (Warme-Morgan, 1978) +WEBA780101 RF value in high salt chromatography (Weber-Lacey, 1978) +WERD780101 Propensity to be buried inside (Wertz-Scheraga, 1978) +WERD780102 Free energy change of epsilon(i) to epsilon(ex) (Wertz-Scheraga, 1978) +WERD780103 Free energy change of alpha(Ri) to alpha(Rh) (Wertz-Scheraga, 1978) +WERD780104 Free energy change of epsilon(i) to alpha(Rh) (Wertz-Scheraga, 1978) +WOEC730101 Polar requirement (Woese, 1973) +WOLR810101 Hydration potential (Wolfenden et al., 1981) +WOLS870101 Principal property value z1 (Wold et al., 1987) +WOLS870102 Principal property value z2 (Wold et al., 1987) +WOLS870103 Principal property value z3 (Wold et al., 1987) +YUTK870101 Unfolding Gibbs energy in water, pH7.0 (Yutani et al., 1987) +YUTK870102 Unfolding Gibbs energy in water, pH9.0 (Yutani et al., 1987) +YUTK870103 Activation Gibbs energy of unfolding, pH7.0 (Yutani et al., 1987) +YUTK870104 Activation Gibbs energy of unfolding, pH9.0 (Yutani et al., 1987) +ZASB820101 Dependence of partition coefficient on ionic strength (Zaslavsky et al., 1982) +ZIMJ680101 Hydrophobicity (Zimmerman et al., 1968) +ZIMJ680102 Bulkiness (Zimmerman et al., 1968) +ZIMJ680103 Polarity (Zimmerman et al., 1968) +ZIMJ680104 Isoelectric point (Zimmerman et al., 1968) +ZIMJ680105 RF rank (Zimmerman et al., 1968) +AURR980101 Normalized positional residue frequency at helix termini N4'(Aurora-Rose, 1998) +AURR980102 Normalized positional residue frequency at helix termini N"' (Aurora-Rose, 1998) +AURR980103 Normalized positional residue frequency at helix termini N" (Aurora-Rose, 1998) +AURR980104 Normalized positional residue frequency at helix termini N'(Aurora-Rose, 1998) +AURR980105 Normalized positional residue frequency at helix termini Nc (Aurora-Rose, 1998) +AURR980106 Normalized positional residue frequency at helix termini N1 (Aurora-Rose, 1998) +AURR980107 Normalized positional residue frequency at helix termini N2 (Aurora-Rose, 1998) +AURR980108 Normalized positional residue frequency at helix termini N3 (Aurora-Rose, 1998) +AURR980109 Normalized positional residue frequency at helix termini N4 (Aurora-Rose, 1998) +AURR980110 Normalized positional residue frequency at helix termini N5 (Aurora-Rose, 1998) +AURR980111 Normalized positional residue frequency at helix termini C5 (Aurora-Rose, 1998) +AURR980112 Normalized positional residue frequency at helix termini C4 (Aurora-Rose, 1998) +AURR980113 Normalized positional residue frequency at helix termini C3 (Aurora-Rose, 1998) +AURR980114 Normalized positional residue frequency at helix termini C2 (Aurora-Rose, 1998) +AURR980115 Normalized positional residue frequency at helix termini C1 (Aurora-Rose, 1998) +AURR980116 Normalized positional residue frequency at helix termini Cc (Aurora-Rose, 1998) +AURR980117 Normalized positional residue frequency at helix termini C' (Aurora-Rose, 1998) +AURR980118 Normalized positional residue frequency at helix termini C" (Aurora-Rose, 1998) +AURR980119 Normalized positional residue frequency at helix termini C"' (Aurora-Rose, 1998) +AURR980120 Normalized positional residue frequency at helix termini C4' (Aurora-Rose, 1998) +ONEK900101 Delta G values for the peptides extrapolated to 0 M urea (O'Neil-DeGrado, 1990) +ONEK900102 Helix formation parameters (delta delta G) (O'Neil-DeGrado, 1990) +VINM940101 Normalized flexibility parameters (B-values), average (Vihinen et al., 1994) +VINM940102 Normalized flexibility parameters (B-values) for each residue surrounded by none rigid neighbours (Vihinen et al., 1994) +VINM940103 Normalized flexibility parameters (B-values) for each residue surrounded by one rigid neighbours (Vihinen et al., 1994) +VINM940104 Normalized flexibility parameters (B-values) for each residue surrounded by two rigid neighbours (Vihinen et al., 1994) +MUNV940101 Free energy in alpha-helical conformation (Munoz-Serrano, 1994) +MUNV940102 Free energy in alpha-helical region (Munoz-Serrano, 1994) +MUNV940103 Free energy in beta-strand conformation (Munoz-Serrano, 1994) +MUNV940104 Free energy in beta-strand region (Munoz-Serrano, 1994) +MUNV940105 Free energy in beta-strand region (Munoz-Serrano, 1994) +WIMW960101 Free energies of transfer of AcWl-X-LL peptides from bilayer interface to water (Wimley-White, 1996) +KIMC930101 Thermodynamic beta sheet propensity (Kim-Berg, 1993) +MONM990101 Turn propensity scale for transmembrane helices (Monne et al., 1999) +BLAM930101 Alpha helix propensity of position 44 in T4 lysozyme (Blaber et al., 1993) +PARS000101 p-Values of mesophilic proteins based on the distributions of B values (Parthasarathy-Murthy, 2000) +PARS000102 p-Values of thermophilic proteins based on the distributions of B values (Parthasarathy-Murthy, 2000) +KUMS000101 Distribution of amino acid residues in the 18 non-redundant families of thermophilic proteins (Kumar et al., 2000) +KUMS000102 Distribution of amino acid residues in the 18 non-redundant families of mesophilic proteins (Kumar et al., 2000) +KUMS000103 Distribution of amino acid residues in the alpha-helices in thermophilic proteins (Kumar et al., 2000) +KUMS000104 Distribution of amino acid residues in the alpha-helices in mesophilic proteins (Kumar et al., 2000) +TAKK010101 Side-chain contribution to protein stability (kJ/mol) (Takano-Yutani, 2001) +FODM020101 Propensity of amino acids within pi-helices (Fodje-Al-Karadaghi, 2002) +NADH010101 Hydropathy scale based on self-information values in the two-state model (5% accessibility) (Naderi-Manesh et al., 2001) +NADH010102 Hydropathy scale based on self-information values in the two-state model (9% accessibility) (Naderi-Manesh et al., 2001) +NADH010103 Hydropathy scale based on self-information values in the two-state model (16% accessibility) (Naderi-Manesh et al., 2001) +NADH010104 Hydropathy scale based on self-information values in the two-state model (20% accessibility) (Naderi-Manesh et al., 2001) +NADH010105 Hydropathy scale based on self-information values in the two-state model (25% accessibility) (Naderi-Manesh et al., 2001) +NADH010106 Hydropathy scale based on self-information values in the two-state model (36% accessibility) (Naderi-Manesh et al., 2001) +NADH010107 Hydropathy scale based on self-information values in the two-state model (50% accessibility) (Naderi-Manesh et al., 2001) +MONM990201 Averaged turn propensities in a transmembrane helix (Monne et al., 1999) +KOEP990101 Alpha-helix propensity derived from designed sequences (Koehl-Levitt, 1999) +KOEP990102 Beta-sheet propensity derived from designed sequences (Koehl-Levitt, 1999) +CEDJ970101 Composition of amino acids in extracellular proteins (percent) (Cedano et al., 1997) +CEDJ970102 Composition of amino acids in anchored proteins (percent) (Cedano et al., 1997) +CEDJ970103 Composition of amino acids in membrane proteins (percent) (Cedano et al., 1997) +CEDJ970104 Composition of amino acids in intracellular proteins (percent) (Cedano et al., 1997) +CEDJ970105 Composition of amino acids in nuclear proteins (percent) (Cedano et al., 1997) +FUKS010101 Surface composition of amino acids in intracellular proteins of thermophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010102 Surface composition of amino acids in intracellular proteins of mesophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010103 Surface composition of amino acids in extracellular proteins of mesophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010104 Surface composition of amino acids in nuclear proteins (percent) (Fukuchi-Nishikawa, 2001) +FUKS010105 Interior composition of amino acids in intracellular proteins of thermophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010106 Interior composition of amino acids in intracellular proteins of mesophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010107 Interior composition of amino acids in extracellular proteins of mesophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010108 Interior composition of amino acids in nuclear proteins (percent) (Fukuchi-Nishikawa, 2001) +FUKS010109 Entire chain composition of amino acids in intracellular proteins of thermophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010110 Entire chain composition of amino acids in intracellular proteins of mesophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010111 Entire chain composition of amino acids in extracellular proteins of mesophiles (percent) (Fukuchi-Nishikawa, 2001) +FUKS010112 Entire chain compositino of amino acids in nuclear proteins (percent) (Fukuchi-Nishikawa, 2001) +AVBF000101 Screening coefficients gamma, local (Avbelj, 2000) +AVBF000102 Screening coefficients gamma, non-local (Avbelj, 2000) +AVBF000103 Slopes tripeptide, FDPB VFF neutral (Avbelj, 2000) +AVBF000104 Slopes tripeptides, LD VFF neutral (Avbelj, 2000) +AVBF000105 Slopes tripeptide, FDPB VFF noside (Avbelj, 2000) +AVBF000106 Slopes tripeptide FDPB VFF all (Avbelj, 2000) +AVBF000107 Slopes tripeptide FDPB PARSE neutral (Avbelj, 2000) +AVBF000108 Slopes dekapeptide, FDPB VFF neutral (Avbelj, 2000) +AVBF000109 Slopes proteins, FDPB VFF neutral (Avbelj, 2000) +YANJ020101 Side-chain conformation by gaussian evolutionary method (Yang et al., 2002) +MITS020101 Amphiphilicity index (Mitaku et al., 2002) +TSAJ990101 Volumes including the crystallographic waters using the ProtOr (Tsai et al., 1999) +TSAJ990102 Volumes not including the crystallographic waters using the ProtOr (Tsai et al., 1999) +COSI940101 Electron-ion interaction potential values (Cosic, 1994) +PONP930101 Hydrophobicity scales (Ponnuswamy, 1993) +WILM950101 Hydrophobicity coefficient in RP-HPLC, C18 with 0.1%TFA/MeCN/H2O (Wilce et al. 1995) +WILM950102 Hydrophobicity coefficient in RP-HPLC, C8 with 0.1%TFA/MeCN/H2O (Wilce et al. 1995) +WILM950103 Hydrophobicity coefficient in RP-HPLC, C4 with 0.1%TFA/MeCN/H2O (Wilce et al. 1995) +WILM950104 Hydrophobicity coefficient in RP-HPLC, C18 with 0.1%TFA/2-PrOH/MeCN/H2O (Wilce et al. 1995) +KUHL950101 Hydrophilicity scale (Kuhn et al., 1995) +GUOD860101 Retention coefficient at pH 2 (Guo et al., 1986) +JURD980101 Modified Kyte-Doolittle hydrophobicity scale (Juretic et al., 1998) +BASU050101 Interactivity scale obtained from the contact matrix (Bastolla et al., 2005) +BASU050102 Interactivity scale obtained by maximizing the mean of correlation coefficient over single-domain globular proteins (Bastolla et al., 2005) +BASU050103 Interactivity scale obtained by maximizing the mean of correlation coefficient over pairs of sequences sharing the TIM barrel fold (Bastolla et al., 2005) +SUYM030101 Linker propensity index (Suyama-Ohara, 2003) +PUNT030101 Knowledge-based membrane-propensity scale from 1D_Helix in MPtopo databases (Punta-Maritan, 2003) +PUNT030102 Knowledge-based membrane-propensity scale from 3D_Helix in MPtopo databases (Punta-Maritan, 2003) +GEOR030101 Linker propensity from all dataset (George-Heringa, 2003) +GEOR030102 Linker propensity from 1-linker dataset (George-Heringa, 2003) +GEOR030103 Linker propensity from 2-linker dataset (George-Heringa, 2003) +GEOR030104 Linker propensity from 3-linker dataset (George-Heringa, 2003) +GEOR030105 Linker propensity from small dataset (linker length is less than six residues) (George-Heringa, 2003) +GEOR030106 Linker propensity from medium dataset (linker length is between six and 14 residues) (George-Heringa, 2003) +GEOR030107 Linker propensity from long dataset (linker length is greater than 14 residues) (George-Heringa, 2003) +GEOR030108 Linker propensity from helical (annotated by DSSP) dataset (George-Heringa, 2003) +GEOR030109 Linker propensity from non-helical (annotated by DSSP) dataset (George-Heringa, 2003) +ZHOH040101 The stability scale from the knowledge-based atom-atom potential (Zhou-Zhou, 2004) +ZHOH040102 The relative stability scale extracted from mutation experiments (Zhou-Zhou, 2004) +ZHOH040103 Buriability (Zhou-Zhou, 2004) +BAEK050101 Linker index (Bae et al., 2005) +HARY940101 Mean volumes of residues buried in protein interiors (Harpaz et al., 1994) +PONJ960101 Average volumes of residues (Pontius et al., 1996) +DIGM050101 Hydrostatic pressure asymmetry index, PAI (Di Giulio, 2005) +WOLR790101 Hydrophobicity index (Wolfenden et al., 1979) +OLSK800101 Average internal preferences (Olsen, 1980) +KIDA850101 Hydrophobicity-related index (Kidera et al., 1985) +GUYH850102 Apparent partition energies calculated from Wertz-Scheraga index (Guy, 1985) +GUYH850103 Apparent partition energies calculated from Robson-Osguthorpe index (Guy, 1985) +GUYH850104 Apparent partition energies calculated from Janin index (Guy, 1985) +GUYH850105 Apparent partition energies calculated from Chothia index (Guy, 1985) +ROSM880104 Hydropathies of amino acid side chains, neutral form (Roseman, 1988) +ROSM880105 Hydropathies of amino acid side chains, pi-values in pH 7.0 (Roseman, 1988) +JACR890101 Weights from the IFH scale (Jacobs-White, 1989) +COWR900101 Hydrophobicity index, 3.0 pH (Cowan-Whittaker, 1990) +BLAS910101 Scaled side chain hydrophobicity values (Black-Mould, 1991) +CASG920101 Hydrophobicity scale from native protein structures (Casari-Sippl, 1992) +CORJ870101 NNEIG index (Cornette et al., 1987) +CORJ870102 SWEIG index (Cornette et al., 1987) +CORJ870103 PRIFT index (Cornette et al., 1987) +CORJ870104 PRILS index (Cornette et al., 1987) +CORJ870105 ALTFT index (Cornette et al., 1987) +CORJ870106 ALTLS index (Cornette et al., 1987) +CORJ870107 TOTFT index (Cornette et al., 1987) +CORJ870108 TOTLS index (Cornette et al., 1987) +MIYS990101 Relative partition energies derived by the Bethe approximation (Miyazawa-Jernigan, 1999) +MIYS990102 Optimized relative partition energies - method A (Miyazawa-Jernigan, 1999) +MIYS990103 Optimized relative partition energies - method B (Miyazawa-Jernigan, 1999) +MIYS990104 Optimized relative partition energies - method C (Miyazawa-Jernigan, 1999) +MIYS990105 Optimized relative partition energies - method D (Miyazawa-Jernigan, 1999) +ENGD860101 Hydrophobicity index (Engelman et al., 1986) +FASG890101 Hydrophobicity index (Fasman, 1989) +KARS160101 Number of vertices (order of the graph) (Karkbara-Knisley, 2016) +KARS160102 Number of edges (size of the graph) (Karkbara-Knisley, 2016) +KARS160103 Total weighted degree of the graph (obtained by adding all the weights of all the vertices) (Karkbara-Knisley, 2016) +KARS160104 Weighted domination number (Karkbara-Knisley, 2016) +KARS160105 Average eccentricity (Karkbara-Knisley, 2016) +KARS160106 Radius (minimum eccentricity) (Karkbara-Knisley, 2016) +KARS160107 Diameter (maximum eccentricity) (Karkbara-Knisley, 2016) +KARS160108 Average weighted degree (total degree, divided by the number of vertices) (Karkbara-Knisley, 2016) +KARS160109 Maximum eigenvalue of the weighted Laplacian matrix of the graph (Karkbara-Knisley, 2016) +KARS160110 Minimum eigenvalue of the weighted Laplacian matrix of the graph (Karkbara-Knisley, 2016) +KARS160111 Average eigenvalue of the Laplacian matrix of the the graph (Karkbara-Knisley, 2016) +KARS160112 Second smallest eigenvalue of the Laplacian matrix of the graph (Karkbara-Knisley, 2016) +KARS160113 Weighted domination number using the atomic number (Karkbara-Knisley, 2016) +KARS160114 Average weighted eccentricity based on the the atomic number (Karkbara-Knisley, 2016) +KARS160115 Weighted radius based on the atomic number (minimum eccentricity) (Karkbara-Knisley, 2016) +KARS160116 Weighted diameter based on the atomic number (maximum eccentricity) (Karkbara-Knisley, 2016) +KARS160117 Total weighted atomic number of the graph (obtained by summing all the atomic number of each of the vertices in the graph) (Karkbara-Knisley, 2016) +KARS160118 Average weighted atomic number or degree based on atomic number in the graph (Karkbara-Knisley, 2016) +KARS160119 Weighted maximum eigenvalue based on the atomic numbers (Karkbara-Knisley, 2016) +KARS160120 Weighted minimum eigenvalue based on the atomic numbers (Karkbara-Knisley, 2016) +KARS160121 Weighted average eigenvalue based on the atomic numbers (Karkbara-Knisley, 2016) +KARS160122 Weighted second smallest eigenvalue of the weighted Laplacian matrix (Karkbara-Knisley, 2016) diff --git a/scripts/aa_index_scripts/list_of_matrices b/scripts/aa_index_scripts/list_of_matrices new file mode 100644 index 0000000..95484b4 --- /dev/null +++ b/scripts/aa_index_scripts/list_of_matrices @@ -0,0 +1,99 @@ +List of 94 Amino Acid Matrices in AAindex ver.9.2 + +The columns correspond to the AAindex accession number and the description of +each matrix. + +ALTS910101 The PAM-120 matrix (Altschul, 1991) +BENS940101 Log-odds scoring matrix collected in 6.4-8.7 PAM (Benner et al., 1994) +BENS940102 Log-odds scoring matrix collected in 22-29 PAM (Benner et al., 1994) +BENS940103 Log-odds scoring matrix collected in 74-100 PAM (Benner et al., 1994) +BENS940104 Genetic code matrix (Benner et al., 1994) +CSEM940101 Residue replace ability matrix (Cserzo et al., 1994) +DAYM780301 Log odds matrix for 250 PAMs (Dayhoff et al., 1978) +FEND850101 Structure-Genetic matrix (Feng et al., 1985) +FITW660101 Mutation values for the interconversion of amino acid pairs (Fitch, 1966) +GEOD900101 Hydrophobicity scoring matrix (George et al., 1990) +GONG920101 The mutation matrix for initially aligning (Gonnet et al., 1992) +GRAR740104 Chemical distance (Grantham, 1974) +HENS920101 BLOSUM45 substitution matrix (Henikoff-Henikoff, 1992) +HENS920102 BLOSUM62 substitution matrix (Henikoff-Henikoff, 1992) +HENS920103 BLOSUM80 substitution matrix (Henikoff-Henikoff, 1992) +JOHM930101 Structure-based amino acid scoring table (Johnson-Overington, 1993) +JOND920103 The 250 PAM PET91 matrix (Jones et al., 1992) +JOND940101 The 250 PAM transmembrane protein exchange matrix (Jones et al., 1994) +KOLA920101 Conformational similarity weight matrix (Kolaskar-Kulkarni-Kale, 1992) +LEVJ860101 The secondary structure similarity matrix (Levin et al., 1986) +LUTR910101 Structure-based comparison table for outside other class (Luthy et al., 1991) +LUTR910102 Structure-based comparison table for inside other class (Luthy et al., 1991) +LUTR910103 Structure-based comparison table for outside alpha class (Luthy et al., 1991) +LUTR910104 Structure-based comparison table for inside alpha class (Luthy et al., 1991) +LUTR910105 Structure-based comparison table for outside beta class (Luthy et al., 1991) +LUTR910106 Structure-based comparison table for inside beta class (Luthy et al., 1991) +LUTR910107 Structure-based comparison table for other class (Luthy et al., 1991) +LUTR910108 Structure-based comparison table for alpha helix class (Luthy et al., 1991) +LUTR910109 Structure-based comparison table for beta strand class (Luthy et al., 1991) +MCLA710101 The similarity of pairs of amino acids (McLachlan, 1971) +MCLA720101 Chemical similarity scores (McLachlan, 1972) +MIYS930101 Base-substitution-protein-stability matrix (Miyazawa-Jernigan, 1993) +MIYT790101 Amino acid pair distance (Miyata et al., 1979) +MOHR870101 EMPAR matrix (Mohana Rao, 1987) +NIEK910101 Structure-derived correlation matrix 1 (Niefind-Schomburg, 1991) +NIEK910102 Structure-derived correlation matrix 2 (Niefind-Schomburg, 1991) +OVEJ920101 STR matrix from structure-based alignments (Overington et al., 1992) +QU_C930101 Cross-correlation coefficients of preference factors main chain (Qu et al., 1993) +QU_C930102 Cross-correlation coefficients of preference factors side chain (Qu et al., 1993) +QU_C930103 The mutant distance based on spatial preference factor (Qu et al., 1993) +RISJ880101 Scoring matrix (Risler et al., 1988) +TUDE900101 isomorphicity of replacements (Tudos et al., 1990) +AZAE970101 The single residue substitution matrix from interchanges of spatially neighbouring residues (Azarya-Sprinzak et al., 1997) +AZAE970102 The substitution matrix derived from spatially conserved motifs (Azarya-Sprinzak et al., 1997) +RIER950101 Hydrophobicity scoring matrix (Riek et al., 1995) +WEIL970101 WAC matrix constructed from amino acid comparative profiles (Wei et al., 1997) +WEIL970102 Difference matrix obtained by subtracting the BLOSUM62 from the WAC matrix (Wei et al., 1997) +MEHP950101 (Mehta et al., 1995) +MEHP950102 (Mehta et al., 1995) +MEHP950103 (Mehta et al., 1995) +KAPO950101 (Kapp et al., 1995) +VOGG950101 (Vogt et al., 1995) +KOSJ950101 Context-dependent optimal substitution matrices for exposed helix (Koshi-Goldstein, 1995) +KOSJ950102 Context-dependent optimal substitution matrices for exposed beta (Koshi-Goldstein, 1995) +KOSJ950103 Context-dependent optimal substitution matrices for exposed turn (Koshi-Goldstein, 1995) +KOSJ950104 Context-dependent optimal substitution matrices for exposed coil (Koshi-Goldstein, 1995) +KOSJ950105 Context-dependent optimal substitution matrices for buried helix (Koshi-Goldstein, 1995) +KOSJ950106 Context-dependent optimal substitution matrices for buried beta (Koshi-Goldstein, 1995) +KOSJ950107 Context-dependent optimal substitution matrices for buried turn (Koshi-Goldstein, 1995) +KOSJ950108 Context-dependent optimal substitution matrices for buried coil (Koshi-Goldstein, 1995) +KOSJ950109 Context-dependent optimal substitution matrices for alpha helix (Koshi-Goldstein, 1995) +KOSJ950110 Context-dependent optimal substitution matrices for beta sheet (Koshi-Goldstein, 1995) +KOSJ950111 Context-dependent optimal substitution matrices for turn (Koshi-Goldstein, 1995) +KOSJ950112 Context-dependent optimal substitution matrices for coil (Koshi-Goldstein, 1995) +KOSJ950113 Context-dependent optimal substitution matrices for exposed residues (Koshi-Goldstein, 1995) +KOSJ950114 Context-dependent optimal substitution matrices for buried residues (Koshi-Goldstein, 1995) +KOSJ950115 Context-dependent optimal substitution matrices for all residues (Koshi-Goldstein, 1995) +OVEJ920102 Environment-specific amino acid substitution matrix for alpha residues (Overington et al., 1992) +OVEJ920103 Environment-specific amino acid substitution matrix for beta residues (Overington et al., 1992) +OVEJ920104 Environment-specific amino acid substitution matrix for accessible residues (Overington et al., 1992) +OVEJ920105 Environment-specific amino acid substitution matrix for inaccessible residues (Overington et al., 1992) +LINK010101 Substitution matrices from an neural network model (Lin et al., 2001) +BLAJ010101 Matrix built from structural superposition data for identifying potential remote homologues (Blake-Cohen, 2001) +PRLA000101 Structure derived matrix (SDM) for alignment of distantly related sequences (Prlic et al., 2000) +PRLA000102 Homologous structure dereived matrix (HSDM) for alignment of distantly related sequences (Prlic et al., 2000) +DOSZ010101 Amino acid similarity matrix based on the sausage force field (Dosztanyi-Torda, 2001) +DOSZ010102 Normalised version of SM_SAUSAGE (Dosztanyi-Torda, 2001) +DOSZ010103 An amino acid similarity matrix based on the THREADER force field (Dosztanyi-Torda, 2001) +DOSZ010104 Normalised version of SM_THREADER (Dosztanyi-Torda, 2001) +GIAG010101 Residue substitutions matrix from thermo/mesophilic to psychrophilic enzymes (Gianese et al., 2001) +DAYM780302 Log odds matrix for 40 PAMs (Dayhoff et al., 1978) +HENS920104 BLOSUM50 substitution matrix (Henikoff-Henikoff, 1992) +QUIB020101 STROMA score matrix for the alignment of known distant homologs (Qian-Goldstein, 2002) +NAOD960101 Substitution matrix derived from the single residue interchanges at spatially conserved regions of proteins (Naor et al., 1996) +RUSR970101 Substitution matrix based on structural alignments of analogous proteins (Russell et al., 1997) +RUSR970102 Substitution matrix based on structural alignments of remote homolous proteins (Russell et al., 1997) +RUSR970103 Substitution matrix based on structural alignments of analogous and remote homolous proteins (Russell et al., 1997) +OGAK980101 Substitution matrix derived from structural alignments by maximizing entropy (Ogata et al., 1998) +KANM000101 Substitution matrix (OPTIMA) derived by maximizing discrimination between homologs and non-homologs (Kann et al., 2000) +NGPC000101 Substitution matrix (PHAT) built from hydrophobic and transmembrane regions of the Blocks database (Ng et al., 2000) +MUET010101 Non-symmetric substitution matrix (SLIM) for detection of homologous transmembrane proteins (Mueller et al., 2001) +MUET020101 Substitution matrix (VTML160) obtained by maximum likelihood estimation (Mueller et al., 2002) +MUET020102 Substitution matrix (VTML250) obtained by maximum likelihood estimation (Mueller et al., 2002) +CROG050101 Substitution matrix computed from the Dirichlet Mixture Model (Crooks-Brenner, 2005) diff --git a/scripts/aa_index_scripts/list_of_potentials b/scripts/aa_index_scripts/list_of_potentials new file mode 100644 index 0000000..b550c8b --- /dev/null +++ b/scripts/aa_index_scripts/list_of_potentials @@ -0,0 +1,52 @@ +List of 47 Amino Acid Matrices in AAindex ver.9.2 + +The columns correspond to the AAindex accession number and the description of +each contact potential matrix. + +TANS760101 Statistical contact potential derived from 25 x-ray protein structures +TANS760102 Number of contacts between side chains derived from 25 x-ray protein structures +ROBB790102 Interaction energies derived from side chain contacts in the interiors of known protein structures +BRYS930101 Distance-dependent statistical potential (only energies of contacts within 0-5 Angstrooms are included) +THOP960101 Mixed quasichemical and optimization-based protein contact potential +MIRL960101 Statistical potential derived by the maximization of the harmonic mean of Z scores +VENM980101 Statistical potential derived by the maximization of the perceptron criterion +BASU010101 Optimization-based potential derived by the modified perceptron criterion +MIYS850102 Quasichemical energy of transfer of amino acids from water to the protein environment +MIYS850103 Quasichemical energy of interactions in an average buried environment +MIYS960101 Quasichemical energy of transfer of amino acids from water to the protein environment +MIYS960102 Quasichemical energy of interactions in an average buried environment +MIYS960103 Number of contacts between side chains derived from 1168 x-ray protein structures +MIYS990106 Quasichemical energy of transfer of amino acids from water to the protein environment +MIYS990107 Quasichemical energy of interactions in an average buried environment +LIWA970101 Modified version of the Miyazawa-Jernigan transfer energy +KESO980101 Quasichemical transfer energy derived from interfacial regions of protein-protein complexes +KESO980102 Quasichemical energy in an average protein environment derived from interfacial regions of protein-protein complexes +MOOG990101 Quasichemical potential derived from interfacial regions of protein-protein complexes +BETM990101 Modified version of the Miyazawa-Jernigan transfer energy +TOBD000101 Optimization-derived potential obtained for small set of decoys +TOBD000102 Optimization-derived potential obtained for large set of decoys +PARB960101 Statistical contact potential derived by the quasichemical approximation +PARB960102 Modified version of the Miyazawa-Jernigan transfer energy +KOLA930101 Statistical potential derived by the quasichemical approximation +GODA950101 Quasichemical statistical potential derived from buried contacts +SKOJ970101 Statistical potential derived by the quasichemical approximation +SKOJ000101 Statistical quasichemical potential with the partially composition-corrected pair scale +SKOJ000102 Statistical quasichemical potential with the composition-corrected pair scale +BONM030101 Quasichemical statistical potential for the antiparallel orientation of interacting side groups +BONM030102 Quasichemical statistical potential for the intermediate orientation of interacting side groups +BONM030103 Quasichemical statistical potential for the parallel orientation of interacting side groups +BONM030104 Distances between centers of interacting side chains in the antiparallel orientation +BONM030105 Distances between centers of interacting side chains in the intermediate orientation +BONM030106 Distances between centers of interacting side chains in the parallel orientation +MICC010101 Optimization-derived potential +SIMK990101 Distance-dependent statistical potential (contacts within 0-5 Angstrooms) +SIMK990102 Distance-dependent statistical potential (contacts within 5-7.5 Angstrooms) +SIMK990103 Distance-dependent statistical potential (contacts within 7.5-10 Angstrooms) +SIMK990104 Distance-dependent statistical potential (contacts within 10-12 Angstrooms) +SIMK990105 Distance-dependent statistical potential (contacts longer than 12 Angstrooms) +ZHAC000101 Environment-dependent residue contact energies (rows = helix, cols = helix) +ZHAC000102 Environment-dependent residue contact energies (rows = helix, cols = strand) +ZHAC000103 Environment-dependent residue contact energies (rows = helix, cols = coil) +ZHAC000104 Environment-dependent residue contact energies (rows = strand, cols = strand) +ZHAC000105 Environment-dependent residue contact energies (rows = strand, cols = coil) +ZHAC000106 Environment-dependent residue contact energies (rows = coil, cols = coil) diff --git a/scripts/aa_index_scripts/new-aa.sh b/scripts/aa_index_scripts/new-aa.sh deleted file mode 100755 index 6bbd144..0000000 --- a/scripts/aa_index_scripts/new-aa.sh +++ /dev/null @@ -1,27 +0,0 @@ -#!/bin/sh -drug=${1:-pyrazinamide} -gene=${2:-pnca} - -aa_python="/home/tanu/git/LSHTM_analysis/scripts/aa_index_scripts/aaindex/get_scores.py" -snp_dir="/home/tanu/git/Data/${drug}" -aa_outfile="/home/tanu/git/Data/${drug}/output/aa_index/${gene}_aa" - -echo "Running for drug: ${drug} and gene ${gene}. Output to: ${aa_outfile}" -for i in $(cat ${snp_dir}/output/${gene}_mcsm_formatted_snps.csv) -do - echo -n "${i}," >> $aa_outfile - python $aa_python $snp_dir/input/${gene}_complex.pdb A $i >> $aa_outfile -done -# How I want it to run -#gene = "pncA" # force it to be lowercase -#chain = "A" -#mutfile = "/home/tanu/git/Data/output/_mcsm_snps.csv" -#mut = for i in mutfile - - -#$1 = "/home/tanu/git/Data/input/_complex.pdb -#$2 = chain -#$3 = mut - -#python /home/tanu/git/LSHTM_analysis/scripts/aa_index_scripts/aaindex/get_scores.py $1 $2 $3 - diff --git a/scripts/aa_index_scripts/run_aaeg.sh b/scripts/aa_index_scripts/run_aa_eg.sh similarity index 55% rename from scripts/aa_index_scripts/run_aaeg.sh rename to scripts/aa_index_scripts/run_aa_eg.sh index f409385..62941f7 100755 --- a/scripts/aa_index_scripts/run_aaeg.sh +++ b/scripts/aa_index_scripts/run_aa_eg.sh @@ -1,9 +1,11 @@ #!/bin/sh #python /home/sportelli/Desktop/Important_Code/structural/aaindex/get_scores.py /home/sportelli/Desktop/Project_2_rpoB/leprae/RMLE_B_RFP.pdb C P28A #python /home/tanu/git/LSHTM_analysis/scripts/aa_index_scripts/aaindex/get_scores.py /home/tanu/git/LSHTM_analysis/scripts/aa_index_scripts/pnca_complex.pdb A L4S -#python /home/tanu/git/LSHTM_analysis/scripts/aa_index_scripts/aaindex/get_scores.py /home/tanu/git/Data/pyrazinamide/input/pnca_complex.pdb A L4S -for i in $(cat /home/tanu/git/Data/pyrazinamide/output/*mcsm_snps*); do echo -n "${i}," >>/home/tanu/git/Data/pyrazinamide/output/aa_index/pnca_aa; python /home/tanu/git/LSHTM_analysis/scripts/aa_index_scripts/aaindex/get_scores.py /home/tanu/git/Data/pyrazinamide/input/pnca_complex.pdb A $i >> /home/tanu/git/Data/pyrazinamide/output/aa_index/pnca_aa; done +python /home/tanu/git/LSHTM_analysis/scripts/aa_index_scripts/aaindex/get_scores.py /home/tanu/git/Data/pyrazinamide/input/pnca_complex.pdb A L4S + +#---------------------- # How I want it to run +#--------------------- #drug = "pyrazinamide" #gene = "pncA" # force it to be lowercase #chain = "A" @@ -17,3 +19,4 @@ for i in $(cat /home/tanu/git/Data/pyrazinamide/output/*mcsm_snps*); do echo -n #python /home/tanu/git/LSHTM_analysis/scripts/aa_index_scripts/aaindex/get_scores.py $1 $2 $3 +#for i in $(cat /home/tanu/git/Data/pyrazinamide/output/*mcsm_snps*); do echo -n "${i}," >>/home/tanu/git/Data/pyrazinamide/output/aa_index/pnca_aa; python /home/tanu/git/LSHTM_analysis/scripts/aa_index_scripts/aaindex/get_scores.py /home/tanu/git/Data/pyrazinamide/input/pnca_complex.pdb A $i >> /home/tanu/git/Data/pyrazinamide/output/aa_index/pnca_aa; done diff --git a/scripts/aa_index_scripts/run_aaindex.sh b/scripts/aa_index_scripts/run_aaindex.sh new file mode 100755 index 0000000..5505427 --- /dev/null +++ b/scripts/aa_index_scripts/run_aaindex.sh @@ -0,0 +1,31 @@ +#!/bin/sh +drug=${1:-pyrazinamide} +gene=${2:-pnca} +chain=${3:-A} + +aa_python="/home/tanu/git/LSHTM_analysis/scripts/aa_index_scripts/aaindex/get_scores.py" +snp_dir="/home/tanu/git/Data/${drug}" +aa_outfile="/home/tanu/git/Data/${drug}/output/aa_index/${gene}_aa.csv" + +echo "Running for drug: ${drug} and gene ${gene} +Input from: ${snp_dir}/input/${gene}_complex.pdb +Chain: ${chain} +Output to: ${aa_outfile}" + +cat ADD_aa_header.csv > $aa_outfile + +for i in $(cat ${snp_dir}/output/${gene}_mcsm_formatted_snps.csv) +do + echo -n "${i}," >> $aa_outfile + python $aa_python $snp_dir/input/${gene}_complex.pdb $chain $i >> $aa_outfile +done + + +# TO RUN +# gene should be in lowercase +# ~/git/LSHTM_analysis/scripts/aa_index_scripts/run_aaindex.sh cycloserine alr A +# ~/git/LSHTM_analysis/scripts/aa_index_scripts/run_aaindex.sh ethambutol embb B +# ~/git/LSHTM_analysis/scripts/aa_index_scripts/run_aaindex.sh streptomycin gid A +# ~/git/LSHTM_analysis/scripts/aa_index_scripts/run_aaindex.sh isoniazid katg A +# ~/git/LSHTM_analysis/scripts/aa_index_scripts/run_aaindex.sh pyrazinamide pnca A +# ~/git/LSHTM_analysis/scripts/aa_index_scripts/run_aaindex.sh rifampicin rpob A