# HG changeset patch # User bgruening # Date 1631262008 0 # Node ID 4cc9d85c3bae31dd2adb7d1e2b12d48c5b8c2968 # Parent 4fb73be7f4cb89ff44494f2c5668e36d6b2ee064 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9" diff -r 4fb73be7f4cb -r 4cc9d85c3bae dpocket.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/dpocket.xml Fri Sep 10 08:20:08 2021 +0000 @@ -0,0 +1,183 @@ + + to calculate descriptors for protein pockets + + macros.xml + 0 + + + > pdbs.txt && + #end for + paste pdbs.txt '$ligs' > dp_conf.txt && + + ## run dpocket + dpocket + -f dp_conf.txt + + ## pocket definition params common with fpocket + #if $inp.pocket_type == 'channel': + --min_alpha_size 2.8 --max_alpha_size 5.5 --min_spheres_per_pocket 30 + #elif $inp.pocket_type == 'external': + --min_alpha_size 3.5 --max_alpha_size 10 --min_spheres_per_pocket 30 + #elif $inp.pocket_type == 'custom': + --min_alpha_size '$inp.min' + --max_alpha_size '$inp.max' + --min_spheres_per_pocket '$inp.i' + --clustering_distance '$inp.D' + --clustering_method '$inp.C' + ##--clustering_measure $inp.e + #end if + + ## specific params for explicit pocket definition + #if $explicit_output.output == "true": + $explicit_output.interface_definition + -d $explicit_output.dist + #end if + + && + ## reformat output files to match Galaxy tabular + sed -e "s/\s\+/\t/g" dpout_fpocketp.txt > $fpocketp && + sed -e "s/\s\+/\t/g" dpout_fpocketnp.txt > $fpocketnp + #if $explicit_output.output: + && + sed -e "s/\s\+/\t/g" dpout_explicitp.txt > $explicitp + #end if + + ]]> + + + + + + + + + + + + + + + + + + + + + + + + + + + explicit_output['output'] == "true" + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff -r 4fb73be7f4cb -r 4cc9d85c3bae fpocket.xml --- a/fpocket.xml Tue Jul 28 08:29:23 2020 -0400 +++ b/fpocket.xml Fri Sep 10 08:20:08 2021 +0000 @@ -1,55 +1,32 @@ + - find potential binding sites in protein structures - 3.1.4.2 + macros.xml 0 - - find potential binding sites in protein structures - - fpocket - + - - - - - - - - - - - - - - - - - - - - - - - - - - - + @@ -84,8 +61,8 @@ - - + + @@ -145,8 +122,5 @@ - A text file listing properties of all pockets detected. ]]> - - 10.1186/1471-2105-10-168 - 10.1093/nar/gkq383 - + diff -r 4fb73be7f4cb -r 4cc9d85c3bae macros.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Fri Sep 10 08:20:08 2021 +0000 @@ -0,0 +1,43 @@ + + 4.0.0 + + + fpocket + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 10.1186/1471-2105-10-168 + 10.1093/nar/gkq383 + + + \ No newline at end of file diff -r 4fb73be7f4cb -r 4cc9d85c3bae test-data/1L83.pdb --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/1L83.pdb Fri Sep 10 08:20:08 2021 +0000 @@ -0,0 +1,1693 @@ +HEADER HYDROLASE(O-GLYCOSYL) 21-JAN-92 1L83 +TITLE A CAVITY-CONTAINING MUTANT OF T4 LYSOZYME IS STABILIZED BY BURIED +TITLE 2 BENZENE +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: T4 LYSOZYME; +COMPND 3 CHAIN: A; +COMPND 4 EC: 3.2.1.17; +COMPND 5 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTERIA PHAGE T4; +SOURCE 3 ORGANISM_TAXID: 10665; +SOURCE 4 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; +SOURCE 5 EXPRESSION_SYSTEM_PLASMID: M13 +KEYWDS HYDROLASE(O-GLYCOSYL) +EXPDTA X-RAY DIFFRACTION +AUTHOR A.E.ERIKSSON,B.W.MATTHEWS +REVDAT 3 29-NOV-17 1L83 1 HELIX +REVDAT 2 24-FEB-09 1L83 1 VERSN +REVDAT 1 31-OCT-93 1L83 0 +JRNL AUTH A.E.ERIKSSON,W.A.BAASE,J.A.WOZNIAK,B.W.MATTHEWS +JRNL TITL A CAVITY-CONTAINING MUTANT OF T4 LYSOZYME IS STABILIZED BY +JRNL TITL 2 BURIED BENZENE. +JRNL REF NATURE V. 355 371 1992 +JRNL REFN ISSN 0028-0836 +JRNL PMID 1731252 +JRNL DOI 10.1038/355371A0 +REMARK 2 +REMARK 2 RESOLUTION. 1.70 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : TNT +REMARK 3 AUTHORS : TRONRUD,TEN EYCK,MATTHEWS +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL +REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL +REMARK 3 COMPLETENESS FOR RANGE (%) : NULL +REMARK 3 NUMBER OF REFLECTIONS : NULL +REMARK 3 +REMARK 3 USING DATA ABOVE SIGMA CUTOFF. +REMARK 3 CROSS-VALIDATION METHOD : NULL +REMARK 3 FREE R VALUE TEST SET SELECTION : NULL +REMARK 3 R VALUE (WORKING + TEST SET) : 0.152 +REMARK 3 R VALUE (WORKING SET) : NULL +REMARK 3 FREE R VALUE : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT : NULL +REMARK 3 +REMARK 3 USING ALL DATA, NO SIGMA CUTOFF. +REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL +REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL +REMARK 3 FREE R VALUE (NO CUTOFF) : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL +REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 1289 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 16 +REMARK 3 SOLVENT ATOMS : 142 +REMARK 3 +REMARK 3 WILSON B VALUE (FROM FCALC, A**2) : NULL +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT +REMARK 3 BOND LENGTHS (A) : 0.014 ; NULL ; NULL +REMARK 3 BOND ANGLES (DEGREES) : 1.900 ; NULL ; NULL +REMARK 3 TORSION ANGLES (DEGREES) : NULL ; NULL ; NULL +REMARK 3 PSEUDOROTATION ANGLES (DEGREES) : NULL ; NULL ; NULL +REMARK 3 TRIGONAL CARBON PLANES (A) : NULL ; NULL ; NULL +REMARK 3 GENERAL PLANES (A) : NULL ; NULL ; NULL +REMARK 3 ISOTROPIC THERMAL FACTORS (A**2) : NULL ; NULL ; NULL +REMARK 3 NON-BONDED CONTACTS (A) : NULL ; NULL ; NULL +REMARK 3 +REMARK 3 INCORRECT CHIRAL-CENTERS (COUNT) : NULL +REMARK 3 +REMARK 3 BULK SOLVENT MODELING. +REMARK 3 METHOD USED : NULL +REMARK 3 KSOL : NULL +REMARK 3 BSOL : NULL +REMARK 3 +REMARK 3 RESTRAINT LIBRARIES. +REMARK 3 STEREOCHEMISTRY : NULL +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: +REMARK 3 RESIDUES 162 - 164 IN WILD-TYPE AND ALL MUTANT LYSOZYMES +REMARK 3 ARE EXTREMELY MOBILE. THUS THE COORDINATES FOR THESE +REMARK 3 RESIDUES ARE VERY UNRELIABLE. THIS ENTRY DOES NOT INCLUDE +REMARK 3 RESIDUES 163 AND 164. +REMARK 4 +REMARK 4 1L83 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. +REMARK 100 THE DEPOSITION ID IS D_1000174609. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : NULL +REMARK 200 TEMPERATURE (KELVIN) : NULL +REMARK 200 PH : NULL +REMARK 200 NUMBER OF CRYSTALS USED : NULL +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : NULL +REMARK 200 RADIATION SOURCE : NULL +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL +REMARK 200 WAVELENGTH OR RANGE (A) : NULL +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : NULL +REMARK 200 DETECTOR MANUFACTURER : NULL +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL +REMARK 200 DATA SCALING SOFTWARE : NULL +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL +REMARK 200 RESOLUTION RANGE HIGH (A) : NULL +REMARK 200 RESOLUTION RANGE LOW (A) : NULL +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : NULL +REMARK 200 DATA REDUNDANCY : NULL +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) : NULL +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL +REMARK 200 COMPLETENESS FOR SHELL (%) : NULL +REMARK 200 DATA REDUNDANCY IN SHELL : NULL +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: NULL +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL +REMARK 200 SOFTWARE USED: NULL +REMARK 200 STARTING MODEL: NULL +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 55.92 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.79 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: NULL +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 32 2 1 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -Y,X-Y,Z+2/3 +REMARK 290 3555 -X+Y,-X,Z+1/3 +REMARK 290 4555 Y,X,-Z +REMARK 290 5555 X-Y,-Y,-Z+1/3 +REMARK 290 6555 -X,-X+Y,-Z+2/3 +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 64.60000 +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 32.30000 +REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 4 0.866025 0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 32.30000 +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 64.60000 +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 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 ASN A 163 +REMARK 465 LEU A 164 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: CLOSE CONTACTS +REMARK 500 +REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC +REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 +REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A +REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 +REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE +REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. +REMARK 500 +REMARK 500 DISTANCE CUTOFF: +REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS +REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS +REMARK 500 +REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE +REMARK 500 O1 BME A 901 O1 BME A 901 5555 2.06 +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 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES +REMARK 500 ASP A 10 CB - CG - OD2 ANGL. DEV. = -5.7 DEGREES +REMARK 500 ARG A 14 NE - CZ - NH1 ANGL. DEV. = 3.0 DEGREES +REMARK 500 ASP A 20 CB - CG - OD2 ANGL. DEV. = 5.5 DEGREES +REMARK 500 ASP A 47 CB - CG - OD1 ANGL. DEV. = 6.8 DEGREES +REMARK 500 ASP A 47 CB - CG - OD2 ANGL. DEV. = -8.2 DEGREES +REMARK 500 ASP A 70 CB - CG - OD1 ANGL. DEV. = 6.2 DEGREES +REMARK 500 ASP A 70 CB - CG - OD2 ANGL. DEV. = -6.0 DEGREES +REMARK 500 ASP A 72 CB - CG - OD1 ANGL. DEV. = -5.6 DEGREES +REMARK 500 ASP A 72 CB - CG - OD2 ANGL. DEV. = 5.4 DEGREES +REMARK 500 ASP A 92 CB - CG - OD1 ANGL. DEV. = -6.6 DEGREES +REMARK 500 ASP A 92 CB - CG - OD2 ANGL. DEV. = 5.7 DEGREES +REMARK 500 ARG A 137 NE - CZ - NH1 ANGL. DEV. = 3.1 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 ILE A 29 69.37 -100.38 +REMARK 500 PHE A 114 43.04 -84.23 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 700 +REMARK 700 SHEET +REMARK 700 THERE ARE SEVERAL SUBTLE ASPECTS OF THE SECONDARY STRUCTURE +REMARK 700 OF THIS MOLECULE WHICH CANNOT CONVENIENTLY BE REPRESENTED +REMARK 700 IN HELIX AND SHEET RECORDS BELOW. THESE ASPECTS INFLUENCE +REMARK 700 THE REPRESENTATION OF HELIX 6 AND STRAND 3 OF SHEET *S1*. +REMARK 700 THE PAPER J.MOL.BIOL., V. 118, P. 81, 1978 SHOULD BE +REMARK 700 CONSULTED FOR THESE SUBTLETIES. +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 173 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC2 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 178 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC3 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BME A 901 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC4 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BME A 902 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC5 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BNZ A 400 +DBREF 1L83 A 1 164 UNP P00720 LYCV_BPT4 1 164 +SEQADV 1L83 THR A 54 UNP P00720 CYS 54 CONFLICT +SEQADV 1L83 ALA A 97 UNP P00720 CYS 97 CONFLICT +SEQADV 1L83 ALA A 99 UNP P00720 LEU 99 CONFLICT +SEQRES 1 A 164 MET ASN ILE PHE GLU MET LEU ARG ILE ASP GLU GLY LEU +SEQRES 2 A 164 ARG LEU LYS ILE TYR LYS ASP THR GLU GLY TYR TYR THR +SEQRES 3 A 164 ILE GLY ILE GLY HIS LEU LEU THR LYS SER PRO SER LEU +SEQRES 4 A 164 ASN ALA ALA LYS SER GLU LEU ASP LYS ALA ILE GLY ARG +SEQRES 5 A 164 ASN THR ASN GLY VAL ILE THR LYS ASP GLU ALA GLU LYS +SEQRES 6 A 164 LEU PHE ASN GLN ASP VAL ASP ALA ALA VAL ARG GLY ILE +SEQRES 7 A 164 LEU ARG ASN ALA LYS LEU LYS PRO VAL TYR ASP SER LEU +SEQRES 8 A 164 ASP ALA VAL ARG ARG ALA ALA ALA ILE ASN MET VAL PHE +SEQRES 9 A 164 GLN MET GLY GLU THR GLY VAL ALA GLY PHE THR ASN SER +SEQRES 10 A 164 LEU ARG MET LEU GLN GLN LYS ARG TRP ASP GLU ALA ALA +SEQRES 11 A 164 VAL ASN LEU ALA LYS SER ARG TRP TYR ASN GLN THR PRO +SEQRES 12 A 164 ASN ARG ALA LYS ARG VAL ILE THR THR PHE ARG THR GLY +SEQRES 13 A 164 THR TRP ASP ALA TYR LYS ASN LEU +HET CL A 173 1 +HET CL A 178 1 +HET BME A 901 4 +HET BME A 902 4 +HET BNZ A 400 6 +HETNAM CL CHLORIDE ION +HETNAM BME BETA-MERCAPTOETHANOL +HETNAM BNZ BENZENE +FORMUL 2 CL 2(CL 1-) +FORMUL 4 BME 2(C2 H6 O S) +FORMUL 6 BNZ C6 H6 +HELIX 1 H1 ILE A 3 GLU A 11 1 9 +HELIX 2 H2 LEU A 39 ILE A 50 1 12 +HELIX 3 H3 LYS A 60 ARG A 80 1 21 +HELIX 4 H4 ALA A 82 SER A 90 1 9 +HELIX 5 H5 ALA A 93 MET A 106 1 14 +HELIX 6 H6 GLU A 108 GLY A 113 1 6 +HELIX 7 H7 THR A 115 GLN A 123 1 9 +HELIX 8 H8 TRP A 126 ALA A 134 1 9 +HELIX 9 H9 ARG A 137 GLN A 141 1 5 +HELIX 10 H10 PRO A 143 THR A 155 1 13 +SHEET 1 S1 4 GLY A 56 ILE A 58 0 +SHEET 2 S1 4 ARG A 14 ASP A 20 -1 O LEU A 15 N ILE A 58 +SHEET 3 S1 4 TYR A 24 ILE A 27 -1 O TYR A 24 N ASP A 20 +SHEET 4 S1 4 HIS A 31 LEU A 33 -1 N HIS A 31 O ILE A 27 +LINK S2 BME A 901 S2 BME A 902 1555 1555 2.06 +SITE 1 AC1 6 LYS A 124 THR A 142 ASN A 144 ARG A 145 +SITE 1 AC3 2 ASP A 72 BME A 902 +SITE 1 AC5 5 LEU A 84 VAL A 87 ALA A 99 VAL A 111 +SITE 2 AC5 5 LEU A 118 +CRYST1 60.900 60.900 96.900 90.00 90.00 120.00 P 32 2 1 6 +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 0.016420 0.009480 0.000000 0.00000 +SCALE2 0.000000 0.018961 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.010320 0.00000 +ATOM 1 N MET A 1 44.033 -3.278 9.175 1.00 26.05 N +ATOM 2 CA MET A 1 43.538 -1.920 9.169 1.00 22.30 C +ATOM 3 C MET A 1 42.107 -1.960 9.644 1.00 23.28 C +ATOM 4 O MET A 1 41.428 -2.961 9.437 1.00 24.03 O +ATOM 5 CB MET A 1 43.681 -1.347 7.748 1.00 17.20 C +ATOM 6 CG MET A 1 42.992 -0.041 7.560 1.00 36.83 C +ATOM 7 SD MET A 1 44.054 1.325 8.014 1.00 38.78 S +ATOM 8 CE MET A 1 45.547 0.862 7.131 1.00 38.29 C +ATOM 9 N ASN A 2 41.675 -0.920 10.337 1.00 19.45 N +ATOM 10 CA ASN A 2 40.322 -0.843 10.858 1.00 11.71 C +ATOM 11 C ASN A 2 39.927 0.639 10.887 1.00 16.21 C +ATOM 12 O ASN A 2 40.814 1.466 10.651 1.00 14.56 O +ATOM 13 CB ASN A 2 40.218 -1.520 12.262 1.00 12.56 C +ATOM 14 CG ASN A 2 41.172 -0.925 13.276 1.00 20.46 C +ATOM 15 OD1 ASN A 2 41.087 0.279 13.565 1.00 18.36 O +ATOM 16 ND2 ASN A 2 42.093 -1.737 13.785 1.00 16.84 N +ATOM 17 N ILE A 3 38.646 0.957 11.221 1.00 13.15 N +ATOM 18 CA ILE A 3 38.130 2.334 11.279 1.00 18.81 C +ATOM 19 C ILE A 3 39.008 3.332 12.112 1.00 19.56 C +ATOM 20 O ILE A 3 39.257 4.495 11.744 1.00 15.88 O +ATOM 21 CB ILE A 3 36.622 2.346 11.600 1.00 20.83 C +ATOM 22 CG1 ILE A 3 36.056 3.775 11.532 1.00 13.36 C +ATOM 23 CG2 ILE A 3 36.359 1.673 12.957 1.00 8.64 C +ATOM 24 CD1 ILE A 3 36.296 4.495 10.184 1.00 7.04 C +ATOM 25 N PHE A 4 39.523 2.842 13.250 1.00 12.76 N +ATOM 26 CA PHE A 4 40.367 3.618 14.148 1.00 8.29 C +ATOM 27 C PHE A 4 41.692 4.017 13.543 1.00 21.97 C +ATOM 28 O PHE A 4 42.072 5.186 13.578 1.00 13.97 O +ATOM 29 CB PHE A 4 40.567 2.924 15.486 1.00 13.10 C +ATOM 30 CG PHE A 4 39.295 2.878 16.291 1.00 17.55 C +ATOM 31 CD1 PHE A 4 38.936 3.937 17.123 1.00 18.17 C +ATOM 32 CD2 PHE A 4 38.488 1.739 16.283 1.00 16.43 C +ATOM 33 CE1 PHE A 4 37.778 3.895 17.904 1.00 25.19 C +ATOM 34 CE2 PHE A 4 37.322 1.684 17.047 1.00 19.84 C +ATOM 35 CZ PHE A 4 36.975 2.757 17.870 1.00 20.91 C +ATOM 36 N GLU A 5 42.394 3.049 12.989 1.00 13.96 N +ATOM 37 CA GLU A 5 43.640 3.322 12.336 1.00 14.95 C +ATOM 38 C GLU A 5 43.402 4.180 11.111 1.00 19.25 C +ATOM 39 O GLU A 5 44.211 5.005 10.786 1.00 17.03 O +ATOM 40 CB GLU A 5 44.341 2.036 11.886 1.00 12.37 C +ATOM 41 CG GLU A 5 44.649 1.082 13.052 1.00 21.73 C +ATOM 42 CD GLU A 5 45.212 -0.251 12.624 1.00 40.63 C +ATOM 43 OE1 GLU A 5 45.445 -0.560 11.464 1.00 46.12 O +ATOM 44 OE2 GLU A 5 45.443 -1.043 13.646 1.00 87.76 O +ATOM 45 N MET A 6 42.290 3.956 10.416 1.00 16.52 N +ATOM 46 CA MET A 6 41.960 4.735 9.235 1.00 13.40 C +ATOM 47 C MET A 6 41.786 6.230 9.559 1.00 23.32 C +ATOM 48 O MET A 6 42.364 7.115 8.896 1.00 14.81 O +ATOM 49 CB MET A 6 40.638 4.204 8.644 1.00 14.48 C +ATOM 50 CG MET A 6 40.306 4.807 7.282 1.00 9.35 C +ATOM 51 SD MET A 6 38.530 4.556 6.883 1.00 13.92 S +ATOM 52 CE MET A 6 38.416 4.595 5.066 1.00 15.20 C +ATOM 53 N LEU A 7 40.930 6.512 10.566 1.00 14.53 N +ATOM 54 CA LEU A 7 40.678 7.905 10.962 1.00 21.29 C +ATOM 55 C LEU A 7 41.911 8.573 11.600 1.00 18.43 C +ATOM 56 O LEU A 7 42.139 9.788 11.493 1.00 15.56 O +ATOM 57 CB LEU A 7 39.461 7.978 11.870 1.00 18.54 C +ATOM 58 CG LEU A 7 38.189 7.924 11.063 1.00 16.53 C +ATOM 59 CD1 LEU A 7 37.014 7.560 11.971 1.00 17.49 C +ATOM 60 CD2 LEU A 7 37.986 9.269 10.370 1.00 15.12 C +ATOM 61 N ARG A 8 42.708 7.762 12.273 1.00 14.16 N +ATOM 62 CA ARG A 8 43.917 8.261 12.880 1.00 19.61 C +ATOM 63 C ARG A 8 44.865 8.781 11.808 1.00 26.30 C +ATOM 64 O ARG A 8 45.528 9.774 12.024 1.00 21.88 O +ATOM 65 CB ARG A 8 44.586 7.325 13.869 1.00 20.56 C +ATOM 66 CG ARG A 8 46.027 7.718 14.184 1.00 37.82 C +ATOM 67 CD ARG A 8 46.170 8.712 15.353 1.00 42.77 C +ATOM 68 NE ARG A 8 47.524 9.293 15.530 1.00 46.83 N +ATOM 69 CZ ARG A 8 48.229 9.972 14.607 1.00 99.19 C +ATOM 70 NH1 ARG A 8 47.777 10.221 13.368 1.00 32.80 N +ATOM 71 NH2 ARG A 8 49.430 10.433 14.949 1.00 91.26 N +ATOM 72 N ILE A 9 44.882 8.142 10.640 1.00 16.92 N +ATOM 73 CA ILE A 9 45.673 8.563 9.496 1.00 16.35 C +ATOM 74 C ILE A 9 45.072 9.813 8.829 1.00 27.38 C +ATOM 75 O ILE A 9 45.743 10.755 8.446 1.00 18.28 O +ATOM 76 CB ILE A 9 45.825 7.439 8.446 1.00 20.31 C +ATOM 77 CG1 ILE A 9 46.883 6.436 8.859 1.00 13.36 C +ATOM 78 CG2 ILE A 9 46.135 7.977 7.034 1.00 17.06 C +ATOM 79 CD1 ILE A 9 46.565 5.036 8.332 1.00 14.58 C +ATOM 80 N ASP A 10 43.782 9.852 8.693 1.00 15.81 N +ATOM 81 CA ASP A 10 43.153 11.003 8.063 1.00 15.50 C +ATOM 82 C ASP A 10 43.093 12.295 8.910 1.00 21.63 C +ATOM 83 O ASP A 10 43.130 13.406 8.391 1.00 17.28 O +ATOM 84 CB ASP A 10 41.730 10.592 7.624 1.00 16.10 C +ATOM 85 CG ASP A 10 41.760 9.803 6.377 1.00 13.23 C +ATOM 86 OD1 ASP A 10 42.695 9.816 5.611 1.00 20.55 O +ATOM 87 OD2 ASP A 10 40.712 9.060 6.233 1.00 17.18 O +ATOM 88 N GLU A 11 42.945 12.153 10.224 1.00 15.81 N +ATOM 89 CA GLU A 11 42.797 13.289 11.103 1.00 19.29 C +ATOM 90 C GLU A 11 44.052 13.749 11.841 1.00 20.40 C +ATOM 91 O GLU A 11 44.089 14.894 12.260 1.00 23.72 O +ATOM 92 CB GLU A 11 41.697 12.982 12.133 1.00 14.01 C +ATOM 93 CG GLU A 11 40.376 12.667 11.443 1.00 17.34 C +ATOM 94 CD GLU A 11 39.697 13.912 10.945 1.00 27.44 C +ATOM 95 OE1 GLU A 11 40.323 15.018 11.244 1.00 21.14 O +ATOM 96 OE2 GLU A 11 38.656 13.904 10.343 1.00 20.55 O +ATOM 97 N GLY A 12 45.035 12.858 12.032 1.00 14.20 N +ATOM 98 CA GLY A 12 46.232 13.131 12.806 1.00 18.37 C +ATOM 99 C GLY A 12 45.899 13.169 14.304 1.00 20.59 C +ATOM 100 O GLY A 12 44.810 12.854 14.722 1.00 21.58 O +ATOM 101 N LEU A 13 46.836 13.559 15.141 1.00 19.85 N +ATOM 102 CA LEU A 13 46.609 13.677 16.565 1.00 22.44 C +ATOM 103 C LEU A 13 47.261 14.972 17.039 1.00 44.17 C +ATOM 104 O LEU A 13 48.431 15.186 16.806 1.00 26.20 O +ATOM 105 CB LEU A 13 47.176 12.474 17.338 1.00 38.90 C +ATOM 106 CG LEU A 13 47.507 12.775 18.806 1.00 40.07 C +ATOM 107 CD1 LEU A 13 46.230 12.764 19.641 1.00 28.57 C +ATOM 108 CD2 LEU A 13 48.473 11.727 19.353 1.00 46.54 C +ATOM 109 N ARG A 14 46.519 15.861 17.664 1.00 27.36 N +ATOM 110 CA ARG A 14 47.072 17.111 18.151 1.00 21.86 C +ATOM 111 C ARG A 14 46.637 17.313 19.543 1.00 18.77 C +ATOM 112 O ARG A 14 45.464 17.155 19.839 1.00 17.64 O +ATOM 113 CB ARG A 14 46.786 18.278 17.235 1.00 21.80 C +ATOM 114 CG ARG A 14 47.611 18.057 15.960 1.00 32.36 C +ATOM 115 CD ARG A 14 47.523 19.146 14.885 1.00 38.76 C +ATOM 116 NE ARG A 14 48.169 20.392 15.285 1.00 68.59 N +ATOM 117 CZ ARG A 14 48.045 21.562 14.644 1.00 68.57 C +ATOM 118 NH1 ARG A 14 47.305 21.721 13.545 1.00 57.76 N +ATOM 119 NH2 ARG A 14 48.693 22.618 15.121 1.00 67.84 N +ATOM 120 N LEU A 15 47.595 17.574 20.411 1.00 16.44 N +ATOM 121 CA LEU A 15 47.275 17.692 21.801 1.00 23.28 C +ATOM 122 C LEU A 15 46.977 19.081 22.288 1.00 30.07 C +ATOM 123 O LEU A 15 46.694 19.236 23.471 1.00 29.20 O +ATOM 124 CB LEU A 15 48.326 17.033 22.690 1.00 24.37 C +ATOM 125 CG LEU A 15 48.476 15.536 22.446 1.00 26.92 C +ATOM 126 CD1 LEU A 15 49.575 15.021 23.360 1.00 27.01 C +ATOM 127 CD2 LEU A 15 47.167 14.818 22.759 1.00 29.93 C +ATOM 128 N LYS A 16 47.056 20.075 21.411 1.00 19.85 N +ATOM 129 CA LYS A 16 46.764 21.473 21.775 1.00 23.72 C +ATOM 130 C LYS A 16 45.688 21.980 20.817 1.00 18.66 C +ATOM 131 O LYS A 16 45.665 21.488 19.685 1.00 24.77 O +ATOM 132 CB LYS A 16 48.073 22.289 21.769 1.00 37.57 C +ATOM 133 CG LYS A 16 47.898 23.782 21.584 1.00 68.90 C +ATOM 134 CD LYS A 16 48.159 24.572 22.857 1.00100.00 C +ATOM 135 CE LYS A 16 46.870 25.038 23.522 1.00100.00 C +ATOM 136 NZ LYS A 16 47.076 26.091 24.527 1.00100.00 N +ATOM 137 N ILE A 17 44.753 22.868 21.267 1.00 27.43 N +ATOM 138 CA ILE A 17 43.668 23.352 20.390 1.00 20.38 C +ATOM 139 C ILE A 17 44.264 23.817 19.092 1.00 33.54 C +ATOM 140 O ILE A 17 45.327 24.439 19.129 1.00 27.11 O +ATOM 141 CB ILE A 17 42.804 24.480 20.999 1.00 21.16 C +ATOM 142 CG1 ILE A 17 42.050 23.954 22.217 1.00 19.36 C +ATOM 143 CG2 ILE A 17 41.805 25.048 19.979 1.00 21.16 C +ATOM 144 CD1 ILE A 17 41.188 25.006 22.919 1.00 21.11 C +ATOM 145 N TYR A 18 43.631 23.474 17.976 1.00 16.03 N +ATOM 146 CA TYR A 18 44.131 23.896 16.669 1.00 16.10 C +ATOM 147 C TYR A 18 42.943 24.190 15.804 1.00 18.60 C +ATOM 148 O TYR A 18 41.802 23.883 16.180 1.00 28.74 O +ATOM 149 CB TYR A 18 45.094 22.873 15.992 1.00 17.30 C +ATOM 150 CG TYR A 18 44.395 21.599 15.575 1.00 27.30 C +ATOM 151 CD1 TYR A 18 44.162 20.601 16.524 1.00 26.74 C +ATOM 152 CD2 TYR A 18 43.961 21.397 14.259 1.00 27.82 C +ATOM 153 CE1 TYR A 18 43.497 19.427 16.168 1.00 24.56 C +ATOM 154 CE2 TYR A 18 43.306 20.221 13.880 1.00 27.86 C +ATOM 155 CZ TYR A 18 43.072 19.247 14.848 1.00 25.77 C +ATOM 156 OH TYR A 18 42.449 18.088 14.524 1.00 34.81 O +ATOM 157 N LYS A 19 43.196 24.787 14.651 1.00 16.02 N +ATOM 158 CA LYS A 19 42.123 25.055 13.726 1.00 19.97 C +ATOM 159 C LYS A 19 42.144 23.993 12.657 1.00 41.21 C +ATOM 160 O LYS A 19 43.208 23.603 12.144 1.00 21.68 O +ATOM 161 CB LYS A 19 42.204 26.414 13.073 1.00 26.17 C +ATOM 162 CG LYS A 19 41.924 27.503 14.055 1.00 14.96 C +ATOM 163 CD LYS A 19 41.482 28.762 13.372 1.00 41.38 C +ATOM 164 CE LYS A 19 41.859 29.995 14.164 1.00 31.10 C +ATOM 165 NZ LYS A 19 41.486 31.253 13.499 1.00 42.09 N +ATOM 166 N ASP A 20 40.955 23.521 12.332 1.00 21.89 N +ATOM 167 CA ASP A 20 40.827 22.500 11.327 1.00 18.05 C +ATOM 168 C ASP A 20 40.911 23.061 9.895 1.00 36.54 C +ATOM 169 O ASP A 20 41.183 24.237 9.687 1.00 23.32 O +ATOM 170 CB ASP A 20 39.632 21.586 11.634 1.00 13.31 C +ATOM 171 CG ASP A 20 38.276 22.082 11.210 1.00 22.98 C +ATOM 172 OD1 ASP A 20 38.276 23.288 10.764 1.00 25.53 O +ATOM 173 OD2 ASP A 20 37.265 21.414 11.265 1.00 20.96 O +ATOM 174 N THR A 21 40.656 22.251 8.882 1.00 23.37 N +ATOM 175 CA THR A 21 40.782 22.770 7.531 1.00 26.35 C +ATOM 176 C THR A 21 39.794 23.823 7.214 1.00 35.10 C +ATOM 177 O THR A 21 39.999 24.562 6.252 1.00 31.67 O +ATOM 178 CB THR A 21 40.690 21.709 6.445 1.00 36.99 C +ATOM 179 OG1 THR A 21 39.336 21.335 6.363 1.00 37.89 O +ATOM 180 CG2 THR A 21 41.530 20.490 6.832 1.00 42.61 C +ATOM 181 N GLU A 22 38.710 23.856 7.990 1.00 31.70 N +ATOM 182 CA GLU A 22 37.649 24.842 7.753 1.00 19.87 C +ATOM 183 C GLU A 22 37.825 26.080 8.612 1.00 22.50 C +ATOM 184 O GLU A 22 37.067 27.002 8.502 1.00 26.62 O +ATOM 185 CB GLU A 22 36.283 24.223 8.011 1.00 19.62 C +ATOM 186 CG GLU A 22 35.903 23.121 6.995 1.00 34.66 C +ATOM 187 CD GLU A 22 35.610 23.596 5.592 1.00 31.12 C +ATOM 188 OE1 GLU A 22 35.076 24.777 5.527 1.00 59.86 O +ATOM 189 OE2 GLU A 22 35.803 22.921 4.608 1.00 66.24 O +ATOM 190 N GLY A 23 38.849 26.031 9.477 1.00 25.75 N +ATOM 191 CA GLY A 23 39.162 27.087 10.404 1.00 16.27 C +ATOM 192 C GLY A 23 38.504 26.915 11.753 1.00 44.57 C +ATOM 193 O GLY A 23 38.463 27.875 12.501 1.00 24.37 O +ATOM 194 N TYR A 24 38.000 25.711 12.094 1.00 23.88 N +ATOM 195 CA TYR A 24 37.353 25.542 13.416 1.00 24.79 C +ATOM 196 C TYR A 24 38.236 24.943 14.466 1.00 27.90 C +ATOM 197 O TYR A 24 39.039 24.055 14.173 1.00 25.68 O +ATOM 198 CB TYR A 24 36.094 24.687 13.394 1.00 32.22 C +ATOM 199 CG TYR A 24 35.092 25.183 12.417 1.00 28.12 C +ATOM 200 CD1 TYR A 24 34.705 26.520 12.413 1.00 53.02 C +ATOM 201 CD2 TYR A 24 34.506 24.302 11.513 1.00 19.21 C +ATOM 202 CE1 TYR A 24 33.739 26.986 11.524 1.00 45.84 C +ATOM 203 CE2 TYR A 24 33.562 24.760 10.595 1.00 36.61 C +ATOM 204 CZ TYR A 24 33.180 26.101 10.604 1.00 56.05 C +ATOM 205 OH TYR A 24 32.245 26.551 9.714 1.00 45.11 O +ATOM 206 N TYR A 25 38.007 25.431 15.692 1.00 15.99 N +ATOM 207 CA TYR A 25 38.703 24.984 16.895 1.00 11.94 C +ATOM 208 C TYR A 25 38.439 23.499 17.105 1.00 11.94 C +ATOM 209 O TYR A 25 37.268 23.099 17.238 1.00 15.34 O +ATOM 210 CB TYR A 25 38.307 25.855 18.115 1.00 18.43 C +ATOM 211 CG TYR A 25 38.894 27.242 18.016 1.00 34.03 C +ATOM 212 CD1 TYR A 25 40.271 27.382 17.848 1.00 27.65 C +ATOM 213 CD2 TYR A 25 38.097 28.388 18.057 1.00 33.45 C +ATOM 214 CE1 TYR A 25 40.840 28.650 17.734 1.00 39.06 C +ATOM 215 CE2 TYR A 25 38.645 29.669 17.931 1.00 23.19 C +ATOM 216 CZ TYR A 25 40.027 29.783 17.801 1.00 44.81 C +ATOM 217 OH TYR A 25 40.583 31.024 17.670 1.00 49.20 O +ATOM 218 N THR A 26 39.533 22.714 17.039 1.00 15.96 N +ATOM 219 CA THR A 26 39.531 21.254 17.150 1.00 21.07 C +ATOM 220 C THR A 26 40.640 20.872 18.122 1.00 20.51 C +ATOM 221 O THR A 26 41.491 21.681 18.416 1.00 25.42 O +ATOM 222 CB THR A 26 39.836 20.698 15.707 1.00 24.86 C +ATOM 223 OG1 THR A 26 38.890 21.162 14.781 1.00 19.65 O +ATOM 224 CG2 THR A 26 39.977 19.183 15.536 1.00 13.83 C +ATOM 225 N ILE A 27 40.637 19.640 18.613 1.00 18.89 N +ATOM 226 CA ILE A 27 41.690 19.092 19.464 1.00 21.14 C +ATOM 227 C ILE A 27 41.718 17.566 19.220 1.00 18.55 C +ATOM 228 O ILE A 27 40.750 16.979 18.711 1.00 16.35 O +ATOM 229 CB ILE A 27 41.518 19.451 20.950 1.00 24.61 C +ATOM 230 CG1 ILE A 27 42.785 19.176 21.766 1.00 25.32 C +ATOM 231 CG2 ILE A 27 40.327 18.678 21.501 1.00 23.83 C +ATOM 232 CD1 ILE A 27 43.111 20.273 22.751 1.00 23.15 C +ATOM 233 N GLY A 28 42.808 16.918 19.577 1.00 13.69 N +ATOM 234 CA GLY A 28 42.921 15.459 19.503 1.00 18.65 C +ATOM 235 C GLY A 28 42.891 14.893 18.093 1.00 32.78 C +ATOM 236 O GLY A 28 43.631 15.346 17.226 1.00 17.03 O +ATOM 237 N ILE A 29 42.049 13.872 17.914 1.00 19.09 N +ATOM 238 CA ILE A 29 41.904 13.202 16.642 1.00 20.08 C +ATOM 239 C ILE A 29 40.667 13.689 15.912 1.00 18.24 C +ATOM 240 O ILE A 29 39.682 12.961 15.756 1.00 16.35 O +ATOM 241 CB ILE A 29 41.937 11.654 16.737 1.00 24.69 C +ATOM 242 CG1 ILE A 29 43.233 11.195 17.408 1.00 26.50 C +ATOM 243 CG2 ILE A 29 41.887 11.056 15.327 1.00 21.90 C +ATOM 244 CD1 ILE A 29 43.058 10.008 18.337 1.00 20.13 C +ATOM 245 N GLY A 30 40.712 14.938 15.460 1.00 14.79 N +ATOM 246 CA GLY A 30 39.581 15.472 14.732 1.00 12.92 C +ATOM 247 C GLY A 30 38.334 15.746 15.582 1.00 15.37 C +ATOM 248 O GLY A 30 37.205 15.716 15.097 1.00 20.15 O +ATOM 249 N HIS A 31 38.500 16.048 16.856 1.00 14.09 N +ATOM 250 CA HIS A 31 37.325 16.340 17.664 1.00 10.03 C +ATOM 251 C HIS A 31 36.956 17.811 17.550 1.00 17.19 C +ATOM 252 O HIS A 31 37.635 18.676 18.149 1.00 17.35 O +ATOM 253 CB HIS A 31 37.580 15.965 19.155 1.00 9.72 C +ATOM 254 CG HIS A 31 36.362 16.220 19.988 1.00 16.25 C +ATOM 255 ND1 HIS A 31 35.281 15.352 19.953 1.00 22.15 N +ATOM 256 CD2 HIS A 31 36.036 17.264 20.821 1.00 23.02 C +ATOM 257 CE1 HIS A 31 34.335 15.868 20.745 1.00 18.36 C +ATOM 258 NE2 HIS A 31 34.752 17.022 21.283 1.00 20.39 N +ATOM 259 N LEU A 32 35.888 18.123 16.786 1.00 19.89 N +ATOM 260 CA LEU A 32 35.434 19.506 16.649 1.00 22.81 C +ATOM 261 C LEU A 32 34.989 20.052 18.006 1.00 21.28 C +ATOM 262 O LEU A 32 34.230 19.452 18.772 1.00 18.93 O +ATOM 263 CB LEU A 32 34.317 19.631 15.603 1.00 28.12 C +ATOM 264 CG LEU A 32 33.757 21.065 15.455 1.00 40.81 C +ATOM 265 CD1 LEU A 32 34.829 22.054 15.001 1.00 27.79 C +ATOM 266 CD2 LEU A 32 32.642 21.081 14.421 1.00 41.16 C +ATOM 267 N LEU A 33 35.475 21.192 18.349 1.00 21.56 N +ATOM 268 CA LEU A 33 35.078 21.729 19.619 1.00 19.83 C +ATOM 269 C LEU A 33 33.908 22.714 19.478 1.00 29.31 C +ATOM 270 O LEU A 33 32.944 22.651 20.239 1.00 22.70 O +ATOM 271 CB LEU A 33 36.262 22.444 20.297 1.00 22.07 C +ATOM 272 CG LEU A 33 37.287 21.510 20.900 1.00 26.04 C +ATOM 273 CD1 LEU A 33 38.456 22.373 21.319 1.00 19.93 C +ATOM 274 CD2 LEU A 33 36.692 20.792 22.117 1.00 13.61 C +ATOM 275 N THR A 34 34.030 23.648 18.517 1.00 17.91 N +ATOM 276 CA THR A 34 33.040 24.694 18.281 1.00 36.94 C +ATOM 277 C THR A 34 33.277 25.379 16.960 1.00 38.95 C +ATOM 278 O THR A 34 34.439 25.521 16.556 1.00 26.47 O +ATOM 279 CB THR A 34 33.109 25.828 19.362 1.00 38.53 C +ATOM 280 OG1 THR A 34 32.139 26.835 19.135 1.00 32.13 O +ATOM 281 CG2 THR A 34 34.479 26.487 19.449 1.00 25.22 C +ATOM 282 N LYS A 35 32.178 25.840 16.329 1.00 21.03 N +ATOM 283 CA LYS A 35 32.312 26.618 15.115 1.00 42.71 C +ATOM 284 C LYS A 35 32.464 28.109 15.399 1.00 49.58 C +ATOM 285 O LYS A 35 32.635 28.890 14.480 1.00 44.84 O +ATOM 286 CB LYS A 35 31.247 26.369 14.100 1.00 27.30 C +ATOM 287 CG LYS A 35 31.270 24.915 13.693 1.00 38.85 C +ATOM 288 CD LYS A 35 30.196 24.606 12.682 1.00 33.63 C +ATOM 289 CE LYS A 35 30.044 23.119 12.477 1.00 44.83 C +ATOM 290 NZ LYS A 35 29.871 22.743 11.072 1.00 99.38 N +ATOM 291 N SER A 36 32.423 28.491 16.673 1.00 47.90 N +ATOM 292 CA SER A 36 32.586 29.877 17.098 1.00 50.36 C +ATOM 293 C SER A 36 34.039 30.342 16.961 1.00 48.50 C +ATOM 294 O SER A 36 34.984 29.576 17.201 1.00 29.10 O +ATOM 295 CB SER A 36 32.103 30.099 18.525 1.00 46.16 C +ATOM 296 OG SER A 36 33.055 30.878 19.233 1.00 86.49 O +ATOM 297 N PRO A 37 34.228 31.625 16.606 1.00 52.43 N +ATOM 298 CA PRO A 37 35.561 32.190 16.409 1.00 37.83 C +ATOM 299 C PRO A 37 36.364 32.379 17.683 1.00 37.68 C +ATOM 300 O PRO A 37 37.572 32.627 17.658 1.00 68.51 O +ATOM 301 CB PRO A 37 35.334 33.516 15.704 1.00 45.72 C +ATOM 302 CG PRO A 37 33.953 33.444 15.089 1.00 54.11 C +ATOM 303 CD PRO A 37 33.194 32.404 15.886 1.00 29.50 C +ATOM 304 N SER A 38 35.682 32.213 18.804 1.00 50.22 N +ATOM 305 CA SER A 38 36.277 32.436 20.095 1.00 33.09 C +ATOM 306 C SER A 38 37.081 31.302 20.652 1.00 31.69 C +ATOM 307 O SER A 38 36.573 30.200 20.873 1.00 33.48 O +ATOM 308 CB SER A 38 35.270 32.944 21.124 1.00 36.81 C +ATOM 309 OG SER A 38 35.885 33.091 22.394 1.00 38.78 O +ATOM 310 N LEU A 39 38.329 31.628 20.942 1.00 25.77 N +ATOM 311 CA LEU A 39 39.195 30.653 21.518 1.00 25.84 C +ATOM 312 C LEU A 39 38.731 30.365 22.925 1.00 37.88 C +ATOM 313 O LEU A 39 38.994 29.321 23.525 1.00 27.95 O +ATOM 314 CB LEU A 39 40.692 31.019 21.415 1.00 29.02 C +ATOM 315 CG LEU A 39 41.546 30.011 22.155 1.00 51.86 C +ATOM 316 CD1 LEU A 39 41.522 28.669 21.431 1.00 26.75 C +ATOM 317 CD2 LEU A 39 42.957 30.533 22.241 1.00 30.96 C +ATOM 318 N ASN A 40 37.971 31.285 23.453 1.00 32.37 N +ATOM 319 CA ASN A 40 37.485 31.045 24.785 1.00 34.00 C +ATOM 320 C ASN A 40 36.283 30.156 24.761 1.00 20.82 C +ATOM 321 O ASN A 40 36.131 29.335 25.647 1.00 25.78 O +ATOM 322 CB ASN A 40 37.231 32.319 25.582 1.00 58.62 C +ATOM 323 CG ASN A 40 38.480 33.154 25.624 1.00 97.93 C +ATOM 324 OD1 ASN A 40 39.393 32.885 26.418 1.00 63.93 O +ATOM 325 ND2 ASN A 40 38.531 34.143 24.736 1.00100.00 N +ATOM 326 N ALA A 41 35.412 30.331 23.766 1.00 22.83 N +ATOM 327 CA ALA A 41 34.272 29.446 23.669 1.00 28.43 C +ATOM 328 C ALA A 41 34.800 28.004 23.476 1.00 89.67 C +ATOM 329 O ALA A 41 34.274 27.058 24.044 1.00 26.13 O +ATOM 330 CB ALA A 41 33.282 29.886 22.599 1.00 20.01 C +ATOM 331 N ALA A 42 35.910 27.861 22.712 1.00 21.80 N +ATOM 332 CA ALA A 42 36.626 26.587 22.450 1.00 25.69 C +ATOM 333 C ALA A 42 37.225 26.018 23.713 1.00 21.72 C +ATOM 334 O ALA A 42 37.108 24.814 23.991 1.00 26.66 O +ATOM 335 CB ALA A 42 37.766 26.725 21.451 1.00 26.28 C +ATOM 336 N LYS A 43 37.876 26.873 24.488 1.00 20.78 N +ATOM 337 CA LYS A 43 38.448 26.396 25.745 1.00 26.55 C +ATOM 338 C LYS A 43 37.367 25.885 26.725 1.00 18.43 C +ATOM 339 O LYS A 43 37.536 24.888 27.418 1.00 22.57 O +ATOM 340 CB LYS A 43 39.358 27.415 26.401 1.00 29.30 C +ATOM 341 CG LYS A 43 40.817 27.310 25.975 1.00 32.53 C +ATOM 342 CD LYS A 43 41.658 28.449 26.537 1.00 39.07 C +ATOM 343 CE LYS A 43 43.132 28.368 26.191 1.00 70.19 C +ATOM 344 NZ LYS A 43 43.999 28.709 27.328 1.00100.00 N +ATOM 345 N SER A 44 36.232 26.573 26.760 1.00 25.21 N +ATOM 346 CA SER A 44 35.084 26.220 27.588 1.00 40.39 C +ATOM 347 C SER A 44 34.493 24.831 27.227 1.00 25.10 C +ATOM 348 O SER A 44 34.221 24.015 28.094 1.00 25.06 O +ATOM 349 CB SER A 44 34.020 27.309 27.465 1.00 24.69 C +ATOM 350 OG SER A 44 33.580 27.696 28.747 1.00 55.07 O +ATOM 351 N GLU A 45 34.276 24.599 25.934 1.00 20.29 N +ATOM 352 CA GLU A 45 33.776 23.354 25.398 1.00 20.75 C +ATOM 353 C GLU A 45 34.770 22.253 25.727 1.00 21.77 C +ATOM 354 O GLU A 45 34.390 21.147 26.109 1.00 25.55 O +ATOM 355 CB GLU A 45 33.651 23.425 23.864 1.00 17.93 C +ATOM 356 CG GLU A 45 32.470 24.292 23.431 1.00 20.42 C +ATOM 357 CD GLU A 45 31.171 23.690 23.915 1.00 25.25 C +ATOM 358 OE1 GLU A 45 30.924 22.504 23.847 1.00 33.86 O +ATOM 359 OE2 GLU A 45 30.325 24.557 24.405 1.00 34.26 O +ATOM 360 N LEU A 46 36.055 22.574 25.586 1.00 18.51 N +ATOM 361 CA LEU A 46 37.090 21.624 25.898 1.00 23.52 C +ATOM 362 C LEU A 46 37.029 21.097 27.350 1.00 27.76 C +ATOM 363 O LEU A 46 37.085 19.895 27.625 1.00 24.47 O +ATOM 364 CB LEU A 46 38.510 22.141 25.543 1.00 21.42 C +ATOM 365 CG LEU A 46 39.572 21.072 25.814 1.00 20.93 C +ATOM 366 CD1 LEU A 46 39.228 19.800 25.053 1.00 20.95 C +ATOM 367 CD2 LEU A 46 40.957 21.569 25.406 1.00 20.18 C +ATOM 368 N ASP A 47 36.932 22.015 28.302 1.00 29.27 N +ATOM 369 CA ASP A 47 36.889 21.663 29.720 1.00 22.28 C +ATOM 370 C ASP A 47 35.665 20.848 30.051 1.00 24.61 C +ATOM 371 O ASP A 47 35.710 19.943 30.884 1.00 24.60 O +ATOM 372 CB ASP A 47 36.925 22.908 30.620 1.00 27.92 C +ATOM 373 CG ASP A 47 38.241 23.645 30.611 1.00 28.35 C +ATOM 374 OD1 ASP A 47 39.335 23.146 30.311 1.00 29.37 O +ATOM 375 OD2 ASP A 47 38.067 24.873 30.998 1.00 31.50 O +ATOM 376 N LYS A 48 34.576 21.227 29.395 1.00 15.93 N +ATOM 377 CA LYS A 48 33.285 20.550 29.520 1.00 22.70 C +ATOM 378 C LYS A 48 33.396 19.088 29.003 1.00 14.56 C +ATOM 379 O LYS A 48 32.939 18.139 29.617 1.00 19.71 O +ATOM 380 CB LYS A 48 32.239 21.340 28.733 1.00 12.69 C +ATOM 381 CG LYS A 48 30.892 20.660 28.585 1.00 24.55 C +ATOM 382 CD LYS A 48 29.732 21.615 28.309 1.00 24.51 C +ATOM 383 CE LYS A 48 29.749 22.290 26.959 1.00 15.73 C +ATOM 384 NZ LYS A 48 29.317 21.472 25.854 1.00 18.48 N +ATOM 385 N ALA A 49 34.054 18.913 27.864 1.00 27.07 N +ATOM 386 CA ALA A 49 34.248 17.605 27.284 1.00 31.80 C +ATOM 387 C ALA A 49 35.126 16.664 28.136 1.00 20.96 C +ATOM 388 O ALA A 49 34.794 15.500 28.287 1.00 21.01 O +ATOM 389 CB ALA A 49 34.713 17.723 25.838 1.00 19.52 C +ATOM 390 N ILE A 50 36.227 17.190 28.685 1.00 21.91 N +ATOM 391 CA ILE A 50 37.199 16.469 29.513 1.00 19.70 C +ATOM 392 C ILE A 50 36.819 16.340 31.004 1.00 19.90 C +ATOM 393 O ILE A 50 37.227 15.393 31.705 1.00 26.50 O +ATOM 394 CB ILE A 50 38.600 17.109 29.351 1.00 35.09 C +ATOM 395 CG1 ILE A 50 38.955 17.207 27.868 1.00 46.51 C +ATOM 396 CG2 ILE A 50 39.718 16.391 30.133 1.00 19.09 C +ATOM 397 CD1 ILE A 50 38.855 15.866 27.138 1.00 35.36 C +ATOM 398 N GLY A 51 36.053 17.287 31.510 1.00 20.52 N +ATOM 399 CA GLY A 51 35.695 17.205 32.915 1.00 21.28 C +ATOM 400 C GLY A 51 36.795 17.770 33.821 1.00 33.03 C +ATOM 401 O GLY A 51 36.936 17.396 34.980 1.00 32.95 O +ATOM 402 N ARG A 52 37.587 18.690 33.271 1.00 33.13 N +ATOM 403 CA ARG A 52 38.636 19.347 34.024 1.00 25.82 C +ATOM 404 C ARG A 52 39.076 20.636 33.358 1.00 51.55 C +ATOM 405 O ARG A 52 38.734 20.916 32.204 1.00 31.97 O +ATOM 406 CB ARG A 52 39.814 18.431 34.334 1.00 28.82 C +ATOM 407 CG ARG A 52 40.896 18.459 33.274 1.00 26.94 C +ATOM 408 CD ARG A 52 41.748 17.227 33.345 1.00 29.29 C +ATOM 409 NE ARG A 52 42.691 17.129 32.250 1.00 32.97 N +ATOM 410 CZ ARG A 52 43.556 18.061 31.914 1.00 29.41 C +ATOM 411 NH1 ARG A 52 43.638 19.216 32.571 1.00 38.68 N +ATOM 412 NH2 ARG A 52 44.355 17.819 30.883 1.00 31.58 N +ATOM 413 N ASN A 53 39.804 21.421 34.128 1.00 31.25 N +ATOM 414 CA ASN A 53 40.349 22.665 33.671 1.00 37.47 C +ATOM 415 C ASN A 53 41.596 22.340 32.886 1.00 22.22 C +ATOM 416 O ASN A 53 42.597 21.903 33.433 1.00 35.57 O +ATOM 417 CB ASN A 53 40.617 23.582 34.865 1.00 41.62 C +ATOM 418 CG ASN A 53 39.833 24.843 34.640 1.00100.00 C +ATOM 419 OD1 ASN A 53 38.642 24.918 34.983 1.00100.00 O +ATOM 420 ND2 ASN A 53 40.473 25.794 33.958 1.00 48.69 N +ATOM 421 N THR A 54 41.530 22.450 31.581 1.00 30.66 N +ATOM 422 CA THR A 54 42.673 21.993 30.811 1.00 25.09 C +ATOM 423 C THR A 54 43.569 23.059 30.256 1.00 42.51 C +ATOM 424 O THR A 54 44.620 22.722 29.726 1.00 44.03 O +ATOM 425 CB THR A 54 42.194 21.203 29.582 1.00 36.19 C +ATOM 426 OG1 THR A 54 41.544 22.104 28.694 1.00 31.34 O +ATOM 427 CG2 THR A 54 41.248 20.076 29.976 1.00 30.92 C +ATOM 428 N ASN A 55 43.132 24.318 30.282 1.00 29.82 N +ATOM 429 CA ASN A 55 43.930 25.369 29.703 1.00 53.27 C +ATOM 430 C ASN A 55 44.266 25.125 28.211 1.00 44.53 C +ATOM 431 O ASN A 55 45.277 25.624 27.717 1.00 52.95 O +ATOM 432 CB ASN A 55 45.198 25.710 30.548 1.00 38.01 C +ATOM 433 CG ASN A 55 45.640 27.168 30.429 1.00 81.69 C +ATOM 434 OD1 ASN A 55 44.880 28.050 29.972 1.00 47.75 O +ATOM 435 ND2 ASN A 55 46.881 27.425 30.834 1.00 85.41 N +ATOM 436 N GLY A 56 43.444 24.368 27.476 1.00 25.34 N +ATOM 437 CA GLY A 56 43.688 24.140 26.043 1.00 20.76 C +ATOM 438 C GLY A 56 44.608 22.979 25.690 1.00 20.63 C +ATOM 439 O GLY A 56 44.972 22.760 24.530 1.00 32.68 O +ATOM 440 N VAL A 57 44.985 22.200 26.675 1.00 28.75 N +ATOM 441 CA VAL A 57 45.865 21.085 26.397 1.00 15.36 C +ATOM 442 C VAL A 57 45.385 19.792 27.066 1.00 20.87 C +ATOM 443 O VAL A 57 44.961 19.806 28.208 1.00 25.39 O +ATOM 444 CB VAL A 57 47.206 21.444 26.951 1.00 37.48 C +ATOM 445 CG1 VAL A 57 48.165 20.279 26.722 1.00 23.75 C +ATOM 446 CG2 VAL A 57 47.664 22.721 26.263 1.00 46.99 C +ATOM 447 N ILE A 58 45.460 18.674 26.351 1.00 27.01 N +ATOM 448 CA ILE A 58 45.013 17.386 26.861 1.00 19.99 C +ATOM 449 C ILE A 58 46.117 16.352 26.671 1.00 32.03 C +ATOM 450 O ILE A 58 47.082 16.572 25.940 1.00 25.57 O +ATOM 451 CB ILE A 58 43.731 16.917 26.122 1.00 21.33 C +ATOM 452 CG1 ILE A 58 44.013 16.726 24.625 1.00 21.96 C +ATOM 453 CG2 ILE A 58 42.550 17.893 26.282 1.00 21.95 C +ATOM 454 CD1 ILE A 58 42.897 15.960 23.911 1.00 20.38 C +ATOM 455 N THR A 59 45.971 15.204 27.318 1.00 19.66 N +ATOM 456 CA THR A 59 46.924 14.139 27.175 1.00 18.15 C +ATOM 457 C THR A 59 46.426 13.207 26.070 1.00 25.44 C +ATOM 458 O THR A 59 45.252 13.275 25.695 1.00 24.72 O +ATOM 459 CB THR A 59 46.935 13.303 28.468 1.00 41.91 C +ATOM 460 OG1 THR A 59 45.683 12.658 28.549 1.00 26.38 O +ATOM 461 CG2 THR A 59 47.140 14.178 29.698 1.00 32.89 C +ATOM 462 N LYS A 60 47.312 12.304 25.627 1.00 31.20 N +ATOM 463 CA LYS A 60 47.044 11.279 24.624 1.00 21.91 C +ATOM 464 C LYS A 60 45.853 10.413 24.985 1.00 22.33 C +ATOM 465 O LYS A 60 45.000 10.126 24.149 1.00 22.87 O +ATOM 466 CB LYS A 60 48.264 10.375 24.418 1.00 25.17 C +ATOM 467 CG LYS A 60 48.134 9.381 23.263 1.00 61.96 C +ATOM 468 CD LYS A 60 49.373 9.367 22.372 1.00 56.89 C +ATOM 469 CE LYS A 60 49.392 8.286 21.299 1.00100.00 C +ATOM 470 NZ LYS A 60 50.302 8.600 20.186 1.00 89.03 N +ATOM 471 N ASP A 61 45.798 9.985 26.257 1.00 22.94 N +ATOM 472 CA ASP A 61 44.692 9.162 26.739 1.00 22.71 C +ATOM 473 C ASP A 61 43.351 9.879 26.573 1.00 19.66 C +ATOM 474 O ASP A 61 42.364 9.257 26.170 1.00 17.33 O +ATOM 475 CB ASP A 61 44.860 8.772 28.218 1.00 23.74 C +ATOM 476 CG ASP A 61 46.010 7.850 28.507 1.00 64.79 C +ATOM 477 OD1 ASP A 61 46.549 7.332 27.429 1.00 82.49 O +ATOM 478 OD2 ASP A 61 46.395 7.611 29.640 1.00100.00 O +ATOM 479 N GLU A 62 43.329 11.180 26.959 1.00 22.30 N +ATOM 480 CA GLU A 62 42.158 12.046 26.850 1.00 14.66 C +ATOM 481 C GLU A 62 41.762 12.172 25.401 1.00 20.02 C +ATOM 482 O GLU A 62 40.598 12.098 25.053 1.00 22.69 O +ATOM 483 CB GLU A 62 42.462 13.410 27.433 1.00 14.95 C +ATOM 484 CG GLU A 62 42.434 13.304 28.964 1.00 16.28 C +ATOM 485 CD GLU A 62 42.845 14.575 29.635 1.00 25.29 C +ATOM 486 OE1 GLU A 62 43.515 15.428 29.091 1.00 24.53 O +ATOM 487 OE2 GLU A 62 42.401 14.664 30.851 1.00 25.80 O +ATOM 488 N ALA A 63 42.773 12.281 24.542 1.00 19.88 N +ATOM 489 CA ALA A 63 42.526 12.356 23.118 1.00 20.78 C +ATOM 490 C ALA A 63 41.857 11.089 22.591 1.00 19.02 C +ATOM 491 O ALA A 63 40.894 11.136 21.789 1.00 20.98 O +ATOM 492 CB ALA A 63 43.825 12.623 22.372 1.00 19.53 C +ATOM 493 N GLU A 64 42.398 9.951 23.037 1.00 15.76 N +ATOM 494 CA GLU A 64 41.887 8.665 22.632 1.00 11.48 C +ATOM 495 C GLU A 64 40.507 8.411 23.140 1.00 14.74 C +ATOM 496 O GLU A 64 39.676 7.792 22.457 1.00 17.41 O +ATOM 497 CB GLU A 64 42.872 7.539 22.941 1.00 21.49 C +ATOM 498 CG GLU A 64 43.980 7.577 21.875 1.00 27.26 C +ATOM 499 CD GLU A 64 45.236 6.865 22.272 1.00 33.61 C +ATOM 500 OE1 GLU A 64 45.352 6.259 23.329 1.00 89.79 O +ATOM 501 OE2 GLU A 64 46.181 6.972 21.361 1.00 71.20 O +ATOM 502 N LYS A 65 40.257 8.925 24.335 1.00 15.72 N +ATOM 503 CA LYS A 65 38.937 8.763 24.887 1.00 19.29 C +ATOM 504 C LYS A 65 37.887 9.505 24.061 1.00 17.36 C +ATOM 505 O LYS A 65 36.848 8.931 23.711 1.00 19.52 O +ATOM 506 CB LYS A 65 38.853 9.156 26.322 1.00 21.86 C +ATOM 507 CG LYS A 65 37.511 8.710 26.824 1.00 40.49 C +ATOM 508 CD LYS A 65 37.406 8.658 28.318 1.00 81.41 C +ATOM 509 CE LYS A 65 35.980 8.342 28.699 1.00 98.24 C +ATOM 510 NZ LYS A 65 35.774 8.349 30.144 1.00 56.20 N +ATOM 511 N LEU A 66 38.187 10.777 23.709 1.00 25.06 N +ATOM 512 CA LEU A 66 37.290 11.565 22.859 1.00 11.34 C +ATOM 513 C LEU A 66 37.071 10.830 21.542 1.00 13.54 C +ATOM 514 O LEU A 66 35.946 10.688 21.066 1.00 13.64 O +ATOM 515 CB LEU A 66 37.774 13.021 22.537 1.00 11.67 C +ATOM 516 CG LEU A 66 37.863 13.971 23.732 1.00 23.23 C +ATOM 517 CD1 LEU A 66 38.558 15.272 23.302 1.00 14.38 C +ATOM 518 CD2 LEU A 66 36.472 14.255 24.300 1.00 20.69 C +ATOM 519 N PHE A 67 38.183 10.336 20.980 1.00 15.25 N +ATOM 520 CA PHE A 67 38.165 9.593 19.743 1.00 12.89 C +ATOM 521 C PHE A 67 37.243 8.383 19.848 1.00 14.63 C +ATOM 522 O PHE A 67 36.429 8.189 18.968 1.00 15.21 O +ATOM 523 CB PHE A 67 39.584 9.194 19.348 1.00 14.91 C +ATOM 524 CG PHE A 67 39.746 8.556 17.973 1.00 21.80 C +ATOM 525 CD1 PHE A 67 39.008 9.013 16.880 1.00 18.34 C +ATOM 526 CD2 PHE A 67 40.678 7.536 17.777 1.00 12.01 C +ATOM 527 CE1 PHE A 67 39.171 8.487 15.598 1.00 18.08 C +ATOM 528 CE2 PHE A 67 40.888 7.026 16.501 1.00 18.96 C +ATOM 529 CZ PHE A 67 40.128 7.488 15.421 1.00 13.66 C +ATOM 530 N ASN A 68 37.361 7.582 20.926 1.00 16.35 N +ATOM 531 CA ASN A 68 36.483 6.427 21.106 1.00 15.02 C +ATOM 532 C ASN A 68 35.012 6.838 21.128 1.00 20.87 C +ATOM 533 O ASN A 68 34.126 6.202 20.557 1.00 24.21 O +ATOM 534 CB ASN A 68 36.785 5.659 22.406 1.00 23.46 C +ATOM 535 CG ASN A 68 37.962 4.718 22.241 1.00 49.91 C +ATOM 536 OD1 ASN A 68 38.084 4.050 21.221 1.00 32.79 O +ATOM 537 ND2 ASN A 68 38.856 4.690 23.219 1.00 29.67 N +ATOM 538 N GLN A 69 34.721 7.915 21.821 1.00 12.87 N +ATOM 539 CA GLN A 69 33.342 8.387 21.871 1.00 12.55 C +ATOM 540 C GLN A 69 32.809 8.834 20.532 1.00 13.93 C +ATOM 541 O GLN A 69 31.649 8.630 20.209 1.00 17.87 O +ATOM 542 CB GLN A 69 33.238 9.591 22.791 1.00 17.30 C +ATOM 543 CG GLN A 69 33.541 9.156 24.227 1.00 19.29 C +ATOM 544 CD GLN A 69 33.663 10.323 25.198 1.00 43.25 C +ATOM 545 OE1 GLN A 69 33.856 10.111 26.382 1.00 23.56 O +ATOM 546 NE2 GLN A 69 33.547 11.563 24.722 1.00 16.75 N +ATOM 547 N ASP A 70 33.660 9.531 19.773 1.00 15.39 N +ATOM 548 CA ASP A 70 33.254 10.071 18.486 1.00 17.43 C +ATOM 549 C ASP A 70 32.976 9.019 17.419 1.00 18.58 C +ATOM 550 O ASP A 70 32.090 9.204 16.582 1.00 14.46 O +ATOM 551 CB ASP A 70 34.256 11.127 17.963 1.00 11.74 C +ATOM 552 CG ASP A 70 34.279 12.393 18.777 1.00 15.89 C +ATOM 553 OD1 ASP A 70 33.414 12.722 19.558 1.00 20.66 O +ATOM 554 OD2 ASP A 70 35.346 13.093 18.566 1.00 15.16 O +ATOM 555 N VAL A 71 33.751 7.920 17.421 1.00 18.50 N +ATOM 556 CA VAL A 71 33.559 6.842 16.433 1.00 19.24 C +ATOM 557 C VAL A 71 32.224 6.183 16.721 1.00 14.55 C +ATOM 558 O VAL A 71 31.362 6.030 15.854 1.00 17.79 O +ATOM 559 CB VAL A 71 34.693 5.816 16.417 1.00 16.55 C +ATOM 560 CG1 VAL A 71 34.277 4.599 15.608 1.00 17.29 C +ATOM 561 CG2 VAL A 71 35.963 6.413 15.825 1.00 12.89 C +ATOM 562 N ASP A 72 32.038 5.885 17.991 1.00 14.93 N +ATOM 563 CA ASP A 72 30.796 5.316 18.498 1.00 18.54 C +ATOM 564 C ASP A 72 29.565 6.156 18.133 1.00 21.72 C +ATOM 565 O ASP A 72 28.571 5.695 17.570 1.00 19.49 O +ATOM 566 CB ASP A 72 30.913 5.172 20.012 1.00 14.19 C +ATOM 567 CG ASP A 72 29.947 4.152 20.527 1.00 38.77 C +ATOM 568 OD1 ASP A 72 29.894 3.090 19.780 1.00 74.99 O +ATOM 569 OD2 ASP A 72 29.276 4.307 21.509 1.00 33.41 O +ATOM 570 N ALA A 73 29.641 7.425 18.452 1.00 22.32 N +ATOM 571 CA ALA A 73 28.584 8.341 18.127 1.00 25.72 C +ATOM 572 C ALA A 73 28.370 8.335 16.622 1.00 27.29 C +ATOM 573 O ALA A 73 27.235 8.395 16.159 1.00 25.78 O +ATOM 574 CB ALA A 73 28.968 9.741 18.570 1.00 25.35 C +ATOM 575 N ALA A 74 29.466 8.279 15.840 1.00 19.35 N +ATOM 576 CA ALA A 74 29.320 8.267 14.373 1.00 21.41 C +ATOM 577 C ALA A 74 28.511 7.049 13.908 1.00 26.71 C +ATOM 578 O ALA A 74 27.567 7.147 13.138 1.00 17.66 O +ATOM 579 CB ALA A 74 30.648 8.345 13.644 1.00 15.18 C +ATOM 580 N VAL A 75 28.875 5.879 14.397 1.00 18.52 N +ATOM 581 CA VAL A 75 28.157 4.662 14.048 1.00 34.76 C +ATOM 582 C VAL A 75 26.642 4.742 14.399 1.00 29.52 C +ATOM 583 O VAL A 75 25.753 4.466 13.557 1.00 26.22 O +ATOM 584 CB VAL A 75 28.842 3.395 14.609 1.00 26.57 C +ATOM 585 CG1 VAL A 75 28.074 2.140 14.153 1.00 23.01 C +ATOM 586 CG2 VAL A 75 30.289 3.328 14.116 1.00 22.48 C +ATOM 587 N ARG A 76 26.365 5.158 15.646 1.00 26.93 N +ATOM 588 CA ARG A 76 25.011 5.300 16.159 1.00 31.57 C +ATOM 589 C ARG A 76 24.175 6.325 15.344 1.00 29.12 C +ATOM 590 O ARG A 76 22.994 6.130 15.042 1.00 37.88 O +ATOM 591 CB ARG A 76 25.003 5.395 17.697 1.00 13.21 C +ATOM 592 CG ARG A 76 25.368 4.057 18.370 1.00 34.02 C +ATOM 593 CD ARG A 76 25.426 4.092 19.916 1.00 45.67 C +ATOM 594 NE ARG A 76 26.562 4.843 20.421 1.00 88.90 N +ATOM 595 CZ ARG A 76 26.507 6.136 20.730 1.00100.00 C +ATOM 596 NH1 ARG A 76 25.382 6.837 20.600 1.00100.00 N +ATOM 597 NH2 ARG A 76 27.603 6.761 21.166 1.00 50.79 N +ATOM 598 N GLY A 77 24.813 7.402 14.883 1.00 18.81 N +ATOM 599 CA GLY A 77 24.114 8.359 14.038 1.00 25.66 C +ATOM 600 C GLY A 77 23.700 7.699 12.730 1.00 28.70 C +ATOM 601 O GLY A 77 22.611 7.888 12.241 1.00 27.63 O +ATOM 602 N ILE A 78 24.592 6.919 12.149 1.00 16.26 N +ATOM 603 CA ILE A 78 24.247 6.208 10.952 1.00 30.27 C +ATOM 604 C ILE A 78 23.085 5.254 11.256 1.00 24.09 C +ATOM 605 O ILE A 78 22.062 5.220 10.571 1.00 23.09 O +ATOM 606 CB ILE A 78 25.441 5.385 10.408 1.00 21.68 C +ATOM 607 CG1 ILE A 78 26.455 6.266 9.661 1.00 17.75 C +ATOM 608 CG2 ILE A 78 24.933 4.298 9.454 1.00 22.48 C +ATOM 609 CD1 ILE A 78 27.809 5.544 9.534 1.00 21.24 C +ATOM 610 N LEU A 79 23.220 4.441 12.301 1.00 22.22 N +ATOM 611 CA LEU A 79 22.162 3.484 12.575 1.00 21.10 C +ATOM 612 C LEU A 79 20.792 4.068 12.870 1.00 35.05 C +ATOM 613 O LEU A 79 19.785 3.395 12.682 1.00 36.92 O +ATOM 614 CB LEU A 79 22.555 2.376 13.548 1.00 17.23 C +ATOM 615 CG LEU A 79 23.788 1.620 13.111 1.00 22.97 C +ATOM 616 CD1 LEU A 79 24.184 0.732 14.271 1.00 19.01 C +ATOM 617 CD2 LEU A 79 23.490 0.783 11.875 1.00 27.41 C +ATOM 618 N ARG A 80 20.764 5.317 13.340 1.00 28.53 N +ATOM 619 CA ARG A 80 19.538 6.046 13.698 1.00 24.66 C +ATOM 620 C ARG A 80 18.939 6.796 12.543 1.00 42.44 C +ATOM 621 O ARG A 80 17.824 7.289 12.623 1.00 35.45 O +ATOM 622 CB ARG A 80 19.870 7.145 14.687 1.00 37.22 C +ATOM 623 CG ARG A 80 19.987 6.650 16.096 1.00 54.10 C +ATOM 624 CD ARG A 80 19.717 7.757 17.104 1.00100.00 C +ATOM 625 NE ARG A 80 20.938 8.140 17.785 1.00100.00 N +ATOM 626 CZ ARG A 80 21.699 9.171 17.425 1.00100.00 C +ATOM 627 NH1 ARG A 80 21.397 9.975 16.394 1.00 42.83 N +ATOM 628 NH2 ARG A 80 22.801 9.385 18.120 1.00 48.12 N +ATOM 629 N ASN A 81 19.730 6.971 11.508 1.00 19.85 N +ATOM 630 CA ASN A 81 19.289 7.729 10.380 1.00 17.42 C +ATOM 631 C ASN A 81 18.554 6.892 9.329 1.00 56.20 C +ATOM 632 O ASN A 81 19.086 5.941 8.766 1.00 40.51 O +ATOM 633 CB ASN A 81 20.473 8.493 9.816 1.00 21.30 C +ATOM 634 CG ASN A 81 20.025 9.486 8.788 1.00 39.12 C +ATOM 635 OD1 ASN A 81 19.372 9.114 7.815 1.00 41.85 O +ATOM 636 ND2 ASN A 81 20.334 10.753 9.015 1.00 33.71 N +ATOM 637 N ALA A 82 17.299 7.239 9.068 1.00 27.37 N +ATOM 638 CA ALA A 82 16.503 6.468 8.115 1.00 29.47 C +ATOM 639 C ALA A 82 17.049 6.437 6.704 1.00 26.20 C +ATOM 640 O ALA A 82 16.814 5.493 5.975 1.00 35.59 O +ATOM 641 CB ALA A 82 15.034 6.840 8.143 1.00 25.93 C +ATOM 642 N LYS A 83 17.777 7.465 6.303 1.00 26.55 N +ATOM 643 CA LYS A 83 18.366 7.504 4.970 1.00 31.67 C +ATOM 644 C LYS A 83 19.706 6.788 4.898 1.00 24.49 C +ATOM 645 O LYS A 83 20.104 6.301 3.845 1.00 30.19 O +ATOM 646 CB LYS A 83 18.630 8.925 4.509 1.00 42.58 C +ATOM 647 CG LYS A 83 17.483 9.553 3.754 1.00 72.46 C +ATOM 648 CD LYS A 83 16.532 10.265 4.697 1.00100.00 C +ATOM 649 CE LYS A 83 15.575 11.195 3.968 1.00100.00 C +ATOM 650 NZ LYS A 83 15.547 10.980 2.507 1.00100.00 N +ATOM 651 N LEU A 84 20.444 6.781 6.002 1.00 28.42 N +ATOM 652 CA LEU A 84 21.778 6.189 6.000 1.00 32.20 C +ATOM 653 C LEU A 84 21.808 4.678 6.305 1.00 15.82 C +ATOM 654 O LEU A 84 22.561 3.919 5.712 1.00 24.82 O +ATOM 655 CB LEU A 84 22.736 6.946 6.960 1.00 17.77 C +ATOM 656 CG LEU A 84 22.937 8.420 6.623 1.00 26.26 C +ATOM 657 CD1 LEU A 84 23.885 9.039 7.652 1.00 20.83 C +ATOM 658 CD2 LEU A 84 23.552 8.536 5.237 1.00 22.71 C +ATOM 659 N LYS A 85 21.000 4.276 7.273 1.00 18.53 N +ATOM 660 CA LYS A 85 20.943 2.915 7.721 1.00 16.88 C +ATOM 661 C LYS A 85 20.847 1.816 6.660 1.00 16.55 C +ATOM 662 O LYS A 85 21.587 0.818 6.695 1.00 16.90 O +ATOM 663 CB LYS A 85 19.945 2.741 8.841 1.00 22.73 C +ATOM 664 CG LYS A 85 20.019 1.315 9.349 1.00 22.44 C +ATOM 665 CD LYS A 85 19.281 1.081 10.646 1.00 26.97 C +ATOM 666 CE LYS A 85 19.231 -0.393 10.967 1.00 28.52 C +ATOM 667 NZ LYS A 85 18.413 -1.099 9.986 1.00 51.85 N +ATOM 668 N PRO A 86 19.907 1.954 5.740 1.00 20.80 N +ATOM 669 CA PRO A 86 19.709 0.969 4.681 1.00 44.79 C +ATOM 670 C PRO A 86 20.944 0.846 3.802 1.00 21.99 C +ATOM 671 O PRO A 86 21.346 -0.250 3.443 1.00 19.98 O +ATOM 672 CB PRO A 86 18.498 1.426 3.856 1.00 30.45 C +ATOM 673 CG PRO A 86 17.882 2.611 4.606 1.00 40.06 C +ATOM 674 CD PRO A 86 18.851 2.997 5.724 1.00 23.35 C +ATOM 675 N VAL A 87 21.559 1.984 3.477 1.00 16.40 N +ATOM 676 CA VAL A 87 22.779 1.970 2.685 1.00 21.58 C +ATOM 677 C VAL A 87 23.918 1.259 3.429 1.00 15.70 C +ATOM 678 O VAL A 87 24.570 0.348 2.941 1.00 18.50 O +ATOM 679 CB VAL A 87 23.218 3.377 2.261 1.00 26.61 C +ATOM 680 CG1 VAL A 87 24.347 3.243 1.235 1.00 17.57 C +ATOM 681 CG2 VAL A 87 22.034 4.168 1.691 1.00 19.39 C +ATOM 682 N TYR A 88 24.139 1.675 4.660 1.00 11.72 N +ATOM 683 CA TYR A 88 25.151 1.117 5.524 1.00 17.40 C +ATOM 684 C TYR A 88 25.037 -0.417 5.685 1.00 27.45 C +ATOM 685 O TYR A 88 26.044 -1.148 5.632 1.00 22.16 O +ATOM 686 CB TYR A 88 25.041 1.855 6.891 1.00 13.28 C +ATOM 687 CG TYR A 88 26.129 1.464 7.843 1.00 21.29 C +ATOM 688 CD1 TYR A 88 27.389 2.057 7.778 1.00 17.25 C +ATOM 689 CD2 TYR A 88 25.917 0.475 8.804 1.00 22.51 C +ATOM 690 CE1 TYR A 88 28.408 1.697 8.660 1.00 20.79 C +ATOM 691 CE2 TYR A 88 26.922 0.110 9.700 1.00 43.16 C +ATOM 692 CZ TYR A 88 28.171 0.729 9.638 1.00 23.05 C +ATOM 693 OH TYR A 88 29.176 0.343 10.506 1.00 27.73 O +ATOM 694 N ASP A 89 23.782 -0.882 5.893 1.00 21.82 N +ATOM 695 CA ASP A 89 23.466 -2.311 6.083 1.00 13.88 C +ATOM 696 C ASP A 89 23.774 -3.073 4.843 1.00 18.43 C +ATOM 697 O ASP A 89 24.144 -4.220 4.905 1.00 17.43 O +ATOM 698 CB ASP A 89 21.984 -2.545 6.424 1.00 25.60 C +ATOM 699 CG ASP A 89 21.714 -2.291 7.869 1.00 24.51 C +ATOM 700 OD1 ASP A 89 22.790 -2.075 8.562 1.00 23.23 O +ATOM 701 OD2 ASP A 89 20.615 -2.281 8.329 1.00 28.70 O +ATOM 702 N SER A 90 23.623 -2.418 3.708 1.00 13.20 N +ATOM 703 CA SER A 90 23.911 -3.101 2.471 1.00 12.12 C +ATOM 704 C SER A 90 25.388 -3.315 2.208 1.00 15.48 C +ATOM 705 O SER A 90 25.780 -4.113 1.337 1.00 16.42 O +ATOM 706 CB SER A 90 23.274 -2.399 1.263 1.00 18.74 C +ATOM 707 OG SER A 90 24.033 -1.257 0.848 1.00 16.30 O +ATOM 708 N LEU A 91 26.234 -2.558 2.896 1.00 11.51 N +ATOM 709 CA LEU A 91 27.684 -2.597 2.589 1.00 14.46 C +ATOM 710 C LEU A 91 28.479 -3.692 3.236 1.00 21.75 C +ATOM 711 O LEU A 91 28.106 -4.174 4.306 1.00 16.67 O +ATOM 712 CB LEU A 91 28.358 -1.282 3.046 1.00 10.52 C +ATOM 713 CG LEU A 91 27.800 -0.013 2.373 1.00 18.70 C +ATOM 714 CD1 LEU A 91 28.394 1.233 3.034 1.00 20.68 C +ATOM 715 CD2 LEU A 91 28.225 -0.036 0.901 1.00 15.07 C +ATOM 716 N ASP A 92 29.638 -4.001 2.637 1.00 14.50 N +ATOM 717 CA ASP A 92 30.570 -4.929 3.263 1.00 9.63 C +ATOM 718 C ASP A 92 31.375 -4.180 4.365 1.00 20.30 C +ATOM 719 O ASP A 92 31.286 -2.973 4.519 1.00 14.77 O +ATOM 720 CB ASP A 92 31.570 -5.521 2.292 1.00 12.00 C +ATOM 721 CG ASP A 92 32.340 -4.436 1.614 1.00 25.31 C +ATOM 722 OD1 ASP A 92 31.669 -3.914 0.623 1.00 17.16 O +ATOM 723 OD2 ASP A 92 33.435 -4.058 1.970 1.00 15.88 O +ATOM 724 N ALA A 93 32.181 -4.898 5.124 1.00 16.69 N +ATOM 725 CA ALA A 93 32.938 -4.332 6.233 1.00 16.60 C +ATOM 726 C ALA A 93 33.950 -3.221 5.930 1.00 20.46 C +ATOM 727 O ALA A 93 34.065 -2.294 6.709 1.00 19.11 O +ATOM 728 CB ALA A 93 33.398 -5.361 7.267 1.00 25.58 C +ATOM 729 N VAL A 94 34.677 -3.316 4.827 1.00 14.58 N +ATOM 730 CA VAL A 94 35.621 -2.285 4.450 1.00 20.35 C +ATOM 731 C VAL A 94 34.865 -0.986 4.084 1.00 16.44 C +ATOM 732 O VAL A 94 35.141 0.098 4.592 1.00 18.04 O +ATOM 733 CB VAL A 94 36.591 -2.786 3.360 1.00 20.00 C +ATOM 734 CG1 VAL A 94 37.584 -1.694 2.890 1.00 12.72 C +ATOM 735 CG2 VAL A 94 37.391 -3.957 3.955 1.00 17.29 C +ATOM 736 N ARG A 95 33.877 -1.112 3.205 1.00 16.13 N +ATOM 737 CA ARG A 95 33.057 0.003 2.766 1.00 18.34 C +ATOM 738 C ARG A 95 32.322 0.629 3.917 1.00 16.69 C +ATOM 739 O ARG A 95 32.102 1.840 3.947 1.00 19.31 O +ATOM 740 CB ARG A 95 32.123 -0.360 1.611 1.00 10.71 C +ATOM 741 CG ARG A 95 32.908 -0.706 0.358 1.00 9.17 C +ATOM 742 CD ARG A 95 31.974 -1.064 -0.781 1.00 13.72 C +ATOM 743 NE ARG A 95 32.654 -1.163 -2.056 1.00 15.21 N +ATOM 744 CZ ARG A 95 33.124 -2.305 -2.552 1.00 15.67 C +ATOM 745 NH1 ARG A 95 33.001 -3.467 -1.884 1.00 17.38 N +ATOM 746 NH2 ARG A 95 33.754 -2.273 -3.733 1.00 16.81 N +ATOM 747 N ARG A 96 31.948 -0.180 4.899 1.00 15.75 N +ATOM 748 CA ARG A 96 31.299 0.408 6.066 1.00 17.82 C +ATOM 749 C ARG A 96 32.250 1.391 6.778 1.00 17.29 C +ATOM 750 O ARG A 96 31.824 2.415 7.297 1.00 16.30 O +ATOM 751 CB ARG A 96 30.787 -0.623 7.049 1.00 15.00 C +ATOM 752 CG ARG A 96 29.587 -1.370 6.531 1.00 15.25 C +ATOM 753 CD ARG A 96 29.034 -2.348 7.568 1.00 19.44 C +ATOM 754 NE ARG A 96 27.897 -3.095 7.023 1.00 24.12 N +ATOM 755 CZ ARG A 96 27.236 -4.058 7.634 1.00 36.07 C +ATOM 756 NH1 ARG A 96 27.551 -4.415 8.855 1.00 27.73 N +ATOM 757 NH2 ARG A 96 26.223 -4.669 7.000 1.00 19.51 N +ATOM 758 N ALA A 97 33.545 1.081 6.794 1.00 12.09 N +ATOM 759 CA ALA A 97 34.514 1.963 7.426 1.00 12.23 C +ATOM 760 C ALA A 97 34.568 3.295 6.640 1.00 10.15 C +ATOM 761 O ALA A 97 34.682 4.376 7.229 1.00 16.72 O +ATOM 762 CB ALA A 97 35.891 1.282 7.469 1.00 9.70 C +ATOM 763 N ALA A 98 34.470 3.211 5.299 1.00 12.70 N +ATOM 764 CA ALA A 98 34.469 4.430 4.496 1.00 11.80 C +ATOM 765 C ALA A 98 33.248 5.294 4.842 1.00 19.49 C +ATOM 766 O ALA A 98 33.316 6.531 4.864 1.00 16.39 O +ATOM 767 CB ALA A 98 34.543 4.153 2.990 1.00 10.43 C +ATOM 768 N ALA A 99 32.116 4.653 5.086 1.00 10.22 N +ATOM 769 CA ALA A 99 30.915 5.386 5.412 1.00 10.61 C +ATOM 770 C ALA A 99 31.067 6.087 6.733 1.00 11.60 C +ATOM 771 O ALA A 99 30.606 7.206 6.887 1.00 16.32 O +ATOM 772 CB ALA A 99 29.678 4.452 5.471 1.00 13.70 C +ATOM 773 N ILE A 100 31.671 5.403 7.686 1.00 12.58 N +ATOM 774 CA ILE A 100 31.858 5.948 9.025 1.00 10.80 C +ATOM 775 C ILE A 100 32.767 7.177 8.951 1.00 19.53 C +ATOM 776 O ILE A 100 32.554 8.215 9.608 1.00 18.59 O +ATOM 777 CB ILE A 100 32.380 4.905 10.032 1.00 15.60 C +ATOM 778 CG1 ILE A 100 31.350 3.779 10.288 1.00 10.92 C +ATOM 779 CG2 ILE A 100 32.754 5.593 11.335 1.00 13.67 C +ATOM 780 CD1 ILE A 100 31.886 2.561 11.067 1.00 11.84 C +ATOM 781 N ASN A 101 33.778 7.051 8.100 1.00 14.84 N +ATOM 782 CA ASN A 101 34.745 8.113 7.898 1.00 11.62 C +ATOM 783 C ASN A 101 34.044 9.385 7.418 1.00 19.79 C +ATOM 784 O ASN A 101 34.222 10.458 7.973 1.00 18.73 O +ATOM 785 CB ASN A 101 35.823 7.605 6.927 1.00 10.84 C +ATOM 786 CG ASN A 101 37.050 8.474 6.866 1.00 15.63 C +ATOM 787 OD1 ASN A 101 36.928 9.678 6.759 1.00 18.55 O +ATOM 788 ND2 ASN A 101 38.217 7.871 6.845 1.00 12.12 N +ATOM 789 N MET A 102 33.207 9.269 6.408 1.00 11.67 N +ATOM 790 CA MET A 102 32.482 10.437 5.912 1.00 15.76 C +ATOM 791 C MET A 102 31.652 11.107 7.007 1.00 16.45 C +ATOM 792 O MET A 102 31.627 12.325 7.138 1.00 15.82 O +ATOM 793 CB MET A 102 31.493 10.044 4.783 1.00 20.97 C +ATOM 794 CG MET A 102 32.186 9.795 3.473 1.00 21.80 C +ATOM 795 SD MET A 102 31.029 9.536 2.114 1.00 24.03 S +ATOM 796 CE MET A 102 30.616 11.266 1.757 1.00 20.46 C +ATOM 797 N VAL A 103 30.911 10.279 7.770 1.00 15.38 N +ATOM 798 CA VAL A 103 30.050 10.805 8.834 1.00 20.09 C +ATOM 799 C VAL A 103 30.876 11.490 9.905 1.00 25.46 C +ATOM 800 O VAL A 103 30.508 12.554 10.361 1.00 27.04 O +ATOM 801 CB VAL A 103 29.070 9.786 9.420 1.00 14.00 C +ATOM 802 CG1 VAL A 103 28.325 10.369 10.616 1.00 25.01 C +ATOM 803 CG2 VAL A 103 28.034 9.392 8.379 1.00 20.89 C +ATOM 804 N PHE A 104 32.005 10.889 10.293 1.00 19.14 N +ATOM 805 CA PHE A 104 32.872 11.476 11.299 1.00 13.21 C +ATOM 806 C PHE A 104 33.356 12.874 10.889 1.00 26.63 C +ATOM 807 O PHE A 104 33.492 13.782 11.692 1.00 22.02 O +ATOM 808 CB PHE A 104 34.093 10.567 11.468 1.00 18.09 C +ATOM 809 CG PHE A 104 35.038 10.997 12.563 1.00 14.36 C +ATOM 810 CD1 PHE A 104 36.003 11.977 12.336 1.00 14.41 C +ATOM 811 CD2 PHE A 104 34.999 10.364 13.810 1.00 14.69 C +ATOM 812 CE1 PHE A 104 36.871 12.333 13.368 1.00 17.24 C +ATOM 813 CE2 PHE A 104 35.882 10.692 14.841 1.00 16.70 C +ATOM 814 CZ PHE A 104 36.822 11.695 14.609 1.00 18.66 C +ATOM 815 N GLN A 105 33.650 13.023 9.610 1.00 19.39 N +ATOM 816 CA GLN A 105 34.162 14.256 9.042 1.00 23.77 C +ATOM 817 C GLN A 105 33.095 15.272 8.780 1.00 23.01 C +ATOM 818 O GLN A 105 33.281 16.440 9.018 1.00 20.36 O +ATOM 819 CB GLN A 105 34.935 14.033 7.691 1.00 14.69 C +ATOM 820 CG GLN A 105 35.501 15.346 7.065 1.00 18.90 C +ATOM 821 CD GLN A 105 36.141 15.205 5.687 1.00 21.15 C +ATOM 822 OE1 GLN A 105 36.077 14.150 5.074 1.00 24.98 O +ATOM 823 NE2 GLN A 105 36.790 16.266 5.191 1.00 20.42 N +ATOM 824 N MET A 106 32.010 14.863 8.196 1.00 20.44 N +ATOM 825 CA MET A 106 31.069 15.847 7.804 1.00 15.04 C +ATOM 826 C MET A 106 29.721 15.865 8.437 1.00 27.88 C +ATOM 827 O MET A 106 28.908 16.705 8.099 1.00 25.88 O +ATOM 828 CB MET A 106 31.086 16.037 6.273 1.00 19.27 C +ATOM 829 CG MET A 106 30.357 15.016 5.452 1.00 27.03 C +ATOM 830 SD MET A 106 30.843 15.240 3.731 1.00 46.54 S +ATOM 831 CE MET A 106 32.340 14.236 3.744 1.00 50.12 C +ATOM 832 N GLY A 107 29.518 14.974 9.370 1.00 20.92 N +ATOM 833 CA GLY A 107 28.281 14.924 10.075 1.00 19.11 C +ATOM 834 C GLY A 107 27.226 14.213 9.275 1.00 15.72 C +ATOM 835 O GLY A 107 27.304 14.071 8.054 1.00 26.01 O +ATOM 836 N GLU A 108 26.228 13.791 10.004 1.00 26.59 N +ATOM 837 CA GLU A 108 25.158 13.030 9.436 1.00 35.89 C +ATOM 838 C GLU A 108 24.253 13.778 8.467 1.00 39.35 C +ATOM 839 O GLU A 108 23.744 13.200 7.509 1.00 32.42 O +ATOM 840 CB GLU A 108 24.468 12.224 10.535 1.00 39.28 C +ATOM 841 CG GLU A 108 23.001 12.550 10.767 1.00 61.51 C +ATOM 842 CD GLU A 108 22.374 11.330 11.347 1.00 96.62 C +ATOM 843 OE1 GLU A 108 23.242 10.349 11.437 1.00100.00 O +ATOM 844 OE2 GLU A 108 21.201 11.247 11.660 1.00 84.48 O +ATOM 845 N THR A 109 24.075 15.072 8.692 1.00 25.62 N +ATOM 846 CA THR A 109 23.259 15.859 7.805 1.00 45.56 C +ATOM 847 C THR A 109 23.964 15.971 6.476 1.00 48.67 C +ATOM 848 O THR A 109 23.389 15.638 5.431 1.00 61.56 O +ATOM 849 CB THR A 109 22.894 17.229 8.412 1.00 51.76 C +ATOM 850 OG1 THR A 109 22.213 16.993 9.617 1.00 43.74 O +ATOM 851 CG2 THR A 109 21.995 18.016 7.466 1.00 61.31 C +ATOM 852 N GLY A 110 25.238 16.385 6.561 1.00 33.86 N +ATOM 853 CA GLY A 110 26.111 16.517 5.408 1.00 55.47 C +ATOM 854 C GLY A 110 25.994 15.316 4.475 1.00 36.88 C +ATOM 855 O GLY A 110 25.535 15.453 3.347 1.00 43.16 O +ATOM 856 N VAL A 111 26.355 14.128 4.981 1.00 40.30 N +ATOM 857 CA VAL A 111 26.317 12.895 4.191 1.00 28.62 C +ATOM 858 C VAL A 111 24.957 12.636 3.600 1.00 46.29 C +ATOM 859 O VAL A 111 24.826 12.299 2.414 1.00 25.02 O +ATOM 860 CB VAL A 111 26.731 11.704 5.034 1.00 25.41 C +ATOM 861 CG1 VAL A 111 26.796 10.466 4.155 1.00 36.74 C +ATOM 862 CG2 VAL A 111 28.130 11.955 5.548 1.00 28.84 C +ATOM 863 N ALA A 112 23.976 12.774 4.495 1.00 42.64 N +ATOM 864 CA ALA A 112 22.595 12.570 4.172 1.00 47.51 C +ATOM 865 C ALA A 112 22.202 13.334 2.904 1.00100.00 C +ATOM 866 O ALA A 112 21.379 12.863 2.115 1.00 55.37 O +ATOM 867 CB ALA A 112 21.672 12.729 5.385 1.00 49.99 C +ATOM 868 N GLY A 113 22.837 14.484 2.657 1.00 29.32 N +ATOM 869 CA GLY A 113 22.543 15.217 1.431 1.00 53.98 C +ATOM 870 C GLY A 113 23.127 14.606 0.127 1.00100.00 C +ATOM 871 O GLY A 113 22.789 15.057 -0.964 1.00 55.73 O +ATOM 872 N PHE A 114 23.995 13.596 0.218 1.00 38.08 N +ATOM 873 CA PHE A 114 24.592 12.938 -0.946 1.00 20.64 C +ATOM 874 C PHE A 114 23.669 11.855 -1.495 1.00 29.87 C +ATOM 875 O PHE A 114 24.096 10.752 -1.801 1.00 24.83 O +ATOM 876 CB PHE A 114 25.879 12.223 -0.533 1.00 18.14 C +ATOM 877 CG PHE A 114 27.088 13.123 -0.412 1.00 31.89 C +ATOM 878 CD1 PHE A 114 27.080 14.206 0.467 1.00 43.75 C +ATOM 879 CD2 PHE A 114 28.224 12.890 -1.190 1.00 38.12 C +ATOM 880 CE1 PHE A 114 28.186 15.047 0.571 1.00 29.74 C +ATOM 881 CE2 PHE A 114 29.334 13.734 -1.112 1.00 28.63 C +ATOM 882 CZ PHE A 114 29.315 14.801 -0.209 1.00 25.59 C +ATOM 883 N THR A 115 22.407 12.167 -1.570 1.00 19.39 N +ATOM 884 CA THR A 115 21.353 11.294 -2.035 1.00 17.42 C +ATOM 885 C THR A 115 21.696 10.412 -3.188 1.00 29.53 C +ATOM 886 O THR A 115 21.531 9.202 -3.096 1.00 21.55 O +ATOM 887 CB THR A 115 20.169 12.161 -2.460 1.00 31.28 C +ATOM 888 OG1 THR A 115 19.826 12.996 -1.386 1.00 43.21 O +ATOM 889 CG2 THR A 115 19.009 11.268 -2.853 1.00 29.68 C +ATOM 890 N ASN A 116 22.102 11.020 -4.293 1.00 20.83 N +ATOM 891 CA ASN A 116 22.476 10.251 -5.512 1.00 23.34 C +ATOM 892 C ASN A 116 23.616 9.208 -5.351 1.00 20.98 C +ATOM 893 O ASN A 116 23.521 8.072 -5.847 1.00 17.39 O +ATOM 894 CB ASN A 116 22.644 11.153 -6.773 1.00 21.56 C +ATOM 895 CG ASN A 116 21.467 12.130 -6.953 1.00 28.62 C +ATOM 896 OD1 ASN A 116 20.297 11.803 -6.700 1.00 49.06 O +ATOM 897 ND2 ASN A 116 21.766 13.348 -7.368 1.00 22.96 N +ATOM 898 N SER A 117 24.709 9.598 -4.676 1.00 18.36 N +ATOM 899 CA SER A 117 25.830 8.698 -4.422 1.00 15.59 C +ATOM 900 C SER A 117 25.350 7.542 -3.527 1.00 17.44 C +ATOM 901 O SER A 117 25.763 6.411 -3.695 1.00 19.29 O +ATOM 902 CB SER A 117 26.972 9.400 -3.670 1.00 15.80 C +ATOM 903 OG SER A 117 27.352 10.631 -4.265 1.00 23.33 O +ATOM 904 N LEU A 118 24.501 7.881 -2.536 1.00 21.74 N +ATOM 905 CA LEU A 118 23.950 6.915 -1.595 1.00 23.84 C +ATOM 906 C LEU A 118 23.189 5.836 -2.340 1.00 20.18 C +ATOM 907 O LEU A 118 23.337 4.646 -2.087 1.00 19.59 O +ATOM 908 CB LEU A 118 23.046 7.532 -0.493 1.00 21.21 C +ATOM 909 CG LEU A 118 23.766 8.446 0.527 1.00 40.05 C +ATOM 910 CD1 LEU A 118 22.774 9.060 1.516 1.00 27.80 C +ATOM 911 CD2 LEU A 118 24.869 7.712 1.291 1.00 17.17 C +ATOM 912 N ARG A 119 22.376 6.263 -3.264 1.00 17.40 N +ATOM 913 CA ARG A 119 21.604 5.357 -4.096 1.00 27.08 C +ATOM 914 C ARG A 119 22.542 4.481 -4.900 1.00 28.08 C +ATOM 915 O ARG A 119 22.323 3.274 -5.031 1.00 19.46 O +ATOM 916 CB ARG A 119 20.681 6.129 -5.026 1.00 20.78 C +ATOM 917 CG ARG A 119 19.707 5.246 -5.799 1.00 41.04 C +ATOM 918 CD ARG A 119 18.817 6.070 -6.730 1.00100.00 C +ATOM 919 NE ARG A 119 19.473 6.359 -8.004 1.00100.00 N +ATOM 920 CZ ARG A 119 20.127 7.491 -8.287 1.00100.00 C +ATOM 921 NH1 ARG A 119 20.232 8.498 -7.409 1.00100.00 N +ATOM 922 NH2 ARG A 119 20.693 7.606 -9.489 1.00100.00 N +ATOM 923 N MET A 120 23.613 5.083 -5.427 1.00 19.07 N +ATOM 924 CA MET A 120 24.554 4.280 -6.192 1.00 21.09 C +ATOM 925 C MET A 120 25.305 3.257 -5.338 1.00 12.69 C +ATOM 926 O MET A 120 25.561 2.120 -5.725 1.00 19.29 O +ATOM 927 CB MET A 120 25.509 5.083 -7.086 1.00 21.77 C +ATOM 928 CG MET A 120 24.833 5.864 -8.195 1.00 24.00 C +ATOM 929 SD MET A 120 25.999 7.103 -8.814 1.00 28.61 S +ATOM 930 CE MET A 120 24.889 8.421 -9.326 1.00 23.36 C +ATOM 931 N LEU A 121 25.676 3.649 -4.150 1.00 19.43 N +ATOM 932 CA LEU A 121 26.370 2.717 -3.311 1.00 23.03 C +ATOM 933 C LEU A 121 25.443 1.514 -2.997 1.00 16.95 C +ATOM 934 O LEU A 121 25.838 0.354 -3.072 1.00 18.39 O +ATOM 935 CB LEU A 121 26.876 3.420 -2.033 1.00 18.77 C +ATOM 936 CG LEU A 121 28.054 4.403 -2.265 1.00 18.13 C +ATOM 937 CD1 LEU A 121 28.221 5.245 -0.994 1.00 15.21 C +ATOM 938 CD2 LEU A 121 29.352 3.634 -2.542 1.00 16.85 C +ATOM 939 N GLN A 122 24.188 1.810 -2.636 1.00 15.66 N +ATOM 940 CA GLN A 122 23.240 0.771 -2.288 1.00 24.95 C +ATOM 941 C GLN A 122 23.049 -0.244 -3.417 1.00 32.45 C +ATOM 942 O GLN A 122 22.833 -1.445 -3.192 1.00 24.38 O +ATOM 943 CB GLN A 122 21.906 1.341 -1.760 1.00 14.11 C +ATOM 944 CG GLN A 122 20.846 0.220 -1.553 1.00 22.59 C +ATOM 945 CD GLN A 122 19.769 0.572 -0.558 1.00100.00 C +ATOM 946 OE1 GLN A 122 19.436 1.755 -0.384 1.00 44.87 O +ATOM 947 NE2 GLN A 122 19.211 -0.458 0.081 1.00100.00 N +ATOM 948 N GLN A 123 23.147 0.259 -4.646 1.00 19.90 N +ATOM 949 CA GLN A 123 22.983 -0.575 -5.814 1.00 17.56 C +ATOM 950 C GLN A 123 24.268 -1.218 -6.171 1.00 27.29 C +ATOM 951 O GLN A 123 24.272 -1.958 -7.136 1.00 25.77 O +ATOM 952 CB GLN A 123 22.542 0.219 -7.041 1.00 17.43 C +ATOM 953 CG GLN A 123 21.159 0.868 -6.874 1.00 23.32 C +ATOM 954 CD GLN A 123 20.730 1.622 -8.137 1.00 42.21 C +ATOM 955 OE1 GLN A 123 20.420 1.021 -9.169 1.00 61.53 O +ATOM 956 NE2 GLN A 123 20.703 2.946 -8.063 1.00 64.54 N +ATOM 957 N LYS A 124 25.351 -0.897 -5.432 1.00 14.68 N +ATOM 958 CA LYS A 124 26.660 -1.469 -5.726 1.00 12.66 C +ATOM 959 C LYS A 124 27.241 -1.116 -7.074 1.00 13.52 C +ATOM 960 O LYS A 124 28.011 -1.893 -7.658 1.00 17.57 O +ATOM 961 CB LYS A 124 26.793 -2.991 -5.505 1.00 28.07 C +ATOM 962 CG LYS A 124 26.125 -3.456 -4.224 1.00 21.60 C +ATOM 963 CD LYS A 124 26.652 -4.752 -3.624 1.00 17.75 C +ATOM 964 CE LYS A 124 26.038 -4.986 -2.257 1.00 14.53 C +ATOM 965 NZ LYS A 124 26.773 -4.327 -1.167 1.00 27.71 N +ATOM 966 N ARG A 125 26.943 0.081 -7.531 1.00 17.33 N +ATOM 967 CA ARG A 125 27.512 0.600 -8.762 1.00 19.48 C +ATOM 968 C ARG A 125 28.750 1.424 -8.358 1.00 26.23 C +ATOM 969 O ARG A 125 28.710 2.658 -8.241 1.00 15.71 O +ATOM 970 CB ARG A 125 26.449 1.454 -9.439 1.00 21.29 C +ATOM 971 CG ARG A 125 25.361 0.581 -10.051 1.00 27.26 C +ATOM 972 CD ARG A 125 24.078 1.375 -10.264 1.00 31.44 C +ATOM 973 NE ARG A 125 23.407 1.090 -11.528 1.00 70.52 N +ATOM 974 CZ ARG A 125 22.439 0.167 -11.661 1.00100.00 C +ATOM 975 NH1 ARG A 125 22.016 -0.598 -10.641 1.00100.00 N +ATOM 976 NH2 ARG A 125 21.890 -0.010 -12.864 1.00 74.44 N +ATOM 977 N TRP A 126 29.852 0.711 -8.086 1.00 19.37 N +ATOM 978 CA TRP A 126 31.070 1.321 -7.554 1.00 28.09 C +ATOM 979 C TRP A 126 31.767 2.407 -8.324 1.00 26.44 C +ATOM 980 O TRP A 126 32.077 3.466 -7.773 1.00 22.81 O +ATOM 981 CB TRP A 126 32.050 0.366 -6.882 1.00 17.00 C +ATOM 982 CG TRP A 126 31.398 -0.796 -6.176 1.00 16.42 C +ATOM 983 CD1 TRP A 126 31.539 -2.093 -6.534 1.00 18.91 C +ATOM 984 CD2 TRP A 126 30.602 -0.781 -4.973 1.00 19.54 C +ATOM 985 NE1 TRP A 126 30.893 -2.885 -5.648 1.00 17.31 N +ATOM 986 CE2 TRP A 126 30.328 -2.121 -4.664 1.00 16.98 C +ATOM 987 CE3 TRP A 126 30.151 0.221 -4.102 1.00 14.67 C +ATOM 988 CZ2 TRP A 126 29.629 -2.483 -3.500 1.00 14.21 C +ATOM 989 CZ3 TRP A 126 29.398 -0.130 -2.993 1.00 20.97 C +ATOM 990 CH2 TRP A 126 29.133 -1.475 -2.691 1.00 18.60 C +ATOM 991 N ASP A 127 32.068 2.131 -9.569 1.00 17.71 N +ATOM 992 CA ASP A 127 32.711 3.148 -10.355 1.00 15.37 C +ATOM 993 C ASP A 127 31.799 4.344 -10.474 1.00 15.93 C +ATOM 994 O ASP A 127 32.250 5.452 -10.351 1.00 22.85 O +ATOM 995 CB ASP A 127 33.036 2.630 -11.745 1.00 21.99 C +ATOM 996 CG ASP A 127 34.251 1.734 -11.723 1.00 25.66 C +ATOM 997 OD1 ASP A 127 34.623 1.136 -10.738 1.00 40.65 O +ATOM 998 OD2 ASP A 127 34.879 1.675 -12.862 1.00 60.09 O +ATOM 999 N GLU A 128 30.496 4.127 -10.669 1.00 15.66 N +ATOM 1000 CA GLU A 128 29.579 5.251 -10.776 1.00 19.13 C +ATOM 1001 C GLU A 128 29.504 6.119 -9.550 1.00 31.74 C +ATOM 1002 O GLU A 128 29.472 7.344 -9.646 1.00 21.94 O +ATOM 1003 CB GLU A 128 28.195 4.816 -11.241 1.00 29.43 C +ATOM 1004 CG GLU A 128 28.390 4.106 -12.581 1.00 27.75 C +ATOM 1005 CD GLU A 128 27.194 3.379 -13.086 1.00100.00 C +ATOM 1006 OE1 GLU A 128 26.134 4.145 -13.137 1.00 66.11 O +ATOM 1007 OE2 GLU A 128 27.219 2.207 -13.431 1.00100.00 O +ATOM 1008 N ALA A 129 29.451 5.460 -8.397 1.00 18.29 N +ATOM 1009 CA ALA A 129 29.389 6.174 -7.135 1.00 23.28 C +ATOM 1010 C ALA A 129 30.648 7.013 -6.932 1.00 15.56 C +ATOM 1011 O ALA A 129 30.551 8.145 -6.463 1.00 20.07 O +ATOM 1012 CB ALA A 129 29.191 5.197 -5.979 1.00 16.34 C +ATOM 1013 N ALA A 130 31.799 6.433 -7.302 1.00 16.31 N +ATOM 1014 CA ALA A 130 33.109 7.081 -7.163 1.00 16.19 C +ATOM 1015 C ALA A 130 33.146 8.399 -7.936 1.00 31.29 C +ATOM 1016 O ALA A 130 33.599 9.419 -7.421 1.00 23.14 O +ATOM 1017 CB ALA A 130 34.246 6.144 -7.591 1.00 15.25 C +ATOM 1018 N VAL A 131 32.631 8.362 -9.170 1.00 19.10 N +ATOM 1019 CA VAL A 131 32.568 9.535 -10.023 1.00 17.12 C +ATOM 1020 C VAL A 131 31.632 10.591 -9.396 1.00 29.02 C +ATOM 1021 O VAL A 131 32.022 11.734 -9.252 1.00 31.60 O +ATOM 1022 CB VAL A 131 32.210 9.167 -11.499 1.00 15.74 C +ATOM 1023 CG1 VAL A 131 31.808 10.378 -12.316 1.00 20.51 C +ATOM 1024 CG2 VAL A 131 33.413 8.500 -12.143 1.00 21.87 C +ATOM 1025 N ASN A 132 30.418 10.188 -8.972 1.00 17.76 N +ATOM 1026 CA ASN A 132 29.448 11.090 -8.354 1.00 16.96 C +ATOM 1027 C ASN A 132 29.944 11.689 -7.019 1.00 18.62 C +ATOM 1028 O ASN A 132 29.734 12.831 -6.665 1.00 20.88 O +ATOM 1029 CB ASN A 132 28.075 10.413 -8.174 1.00 16.54 C +ATOM 1030 CG ASN A 132 26.994 11.363 -7.664 1.00 22.25 C +ATOM 1031 OD1 ASN A 132 26.778 11.580 -6.440 1.00 21.94 O +ATOM 1032 ND2 ASN A 132 26.356 12.008 -8.622 1.00 22.83 N +ATOM 1033 N LEU A 133 30.611 10.894 -6.231 1.00 13.61 N +ATOM 1034 CA LEU A 133 31.109 11.391 -4.955 1.00 24.15 C +ATOM 1035 C LEU A 133 32.102 12.558 -5.141 1.00 20.24 C +ATOM 1036 O LEU A 133 32.170 13.440 -4.293 1.00 25.53 O +ATOM 1037 CB LEU A 133 31.802 10.260 -4.091 1.00 18.11 C +ATOM 1038 CG LEU A 133 30.867 9.261 -3.345 1.00 17.47 C +ATOM 1039 CD1 LEU A 133 31.656 8.042 -2.823 1.00 17.98 C +ATOM 1040 CD2 LEU A 133 30.146 9.942 -2.181 1.00 20.27 C +ATOM 1041 N ALA A 134 32.898 12.510 -6.219 1.00 18.47 N +ATOM 1042 CA ALA A 134 33.940 13.506 -6.525 1.00 23.44 C +ATOM 1043 C ALA A 134 33.390 14.902 -6.886 1.00 15.10 C +ATOM 1044 O ALA A 134 34.065 15.949 -6.779 1.00 17.46 O +ATOM 1045 CB ALA A 134 34.949 12.926 -7.535 1.00 17.08 C +ATOM 1046 N LYS A 135 32.132 14.933 -7.301 1.00 13.56 N +ATOM 1047 CA LYS A 135 31.445 16.186 -7.670 1.00 18.04 C +ATOM 1048 C LYS A 135 30.870 16.812 -6.450 1.00 19.38 C +ATOM 1049 O LYS A 135 29.663 16.859 -6.296 1.00 22.29 O +ATOM 1050 CB LYS A 135 30.271 15.908 -8.591 1.00 17.00 C +ATOM 1051 CG LYS A 135 30.801 15.218 -9.819 1.00 27.09 C +ATOM 1052 CD LYS A 135 29.820 15.211 -10.945 1.00 32.11 C +ATOM 1053 CE LYS A 135 30.435 14.584 -12.171 1.00 80.06 C +ATOM 1054 NZ LYS A 135 29.509 13.693 -12.873 1.00 68.83 N +ATOM 1055 N SER A 136 31.754 17.257 -5.586 1.00 14.00 N +ATOM 1056 CA SER A 136 31.329 17.779 -4.323 1.00 18.42 C +ATOM 1057 C SER A 136 32.320 18.800 -3.753 1.00 9.62 C +ATOM 1058 O SER A 136 33.536 18.787 -4.028 1.00 20.41 O +ATOM 1059 CB SER A 136 31.168 16.588 -3.341 1.00 9.05 C +ATOM 1060 OG SER A 136 32.431 15.899 -3.177 1.00 15.05 O +ATOM 1061 N ARG A 137 31.773 19.670 -2.927 1.00 12.96 N +ATOM 1062 CA ARG A 137 32.596 20.620 -2.223 1.00 21.62 C +ATOM 1063 C ARG A 137 33.671 19.854 -1.431 1.00 18.76 C +ATOM 1064 O ARG A 137 34.837 20.228 -1.399 1.00 21.10 O +ATOM 1065 CB ARG A 137 31.735 21.464 -1.262 1.00 24.44 C +ATOM 1066 CG ARG A 137 32.643 22.248 -0.307 1.00 24.11 C +ATOM 1067 CD ARG A 137 31.966 23.346 0.500 1.00 24.09 C +ATOM 1068 NE ARG A 137 32.910 24.255 1.187 1.00 32.98 N +ATOM 1069 CZ ARG A 137 33.679 23.995 2.271 1.00 44.78 C +ATOM 1070 NH1 ARG A 137 33.713 22.814 2.877 1.00 40.48 N +ATOM 1071 NH2 ARG A 137 34.460 24.961 2.747 1.00 51.06 N +ATOM 1072 N TRP A 138 33.226 18.736 -0.780 1.00 20.48 N +ATOM 1073 CA TRP A 138 34.050 17.821 0.043 1.00 17.62 C +ATOM 1074 C TRP A 138 35.341 17.427 -0.665 1.00 13.22 C +ATOM 1075 O TRP A 138 36.447 17.574 -0.161 1.00 16.77 O +ATOM 1076 CB TRP A 138 33.223 16.538 0.326 1.00 24.49 C +ATOM 1077 CG TRP A 138 33.986 15.405 0.956 1.00 21.87 C +ATOM 1078 CD1 TRP A 138 34.690 15.447 2.120 1.00 16.74 C +ATOM 1079 CD2 TRP A 138 34.007 14.038 0.518 1.00 19.75 C +ATOM 1080 NE1 TRP A 138 35.211 14.192 2.407 1.00 19.08 N +ATOM 1081 CE2 TRP A 138 34.788 13.309 1.443 1.00 16.75 C +ATOM 1082 CE3 TRP A 138 33.449 13.395 -0.578 1.00 13.25 C +ATOM 1083 CZ2 TRP A 138 34.973 11.922 1.323 1.00 16.33 C +ATOM 1084 CZ3 TRP A 138 33.673 12.037 -0.717 1.00 22.22 C +ATOM 1085 CH2 TRP A 138 34.434 11.317 0.216 1.00 18.81 C +ATOM 1086 N TYR A 139 35.158 16.957 -1.886 1.00 12.78 N +ATOM 1087 CA TYR A 139 36.249 16.549 -2.711 1.00 13.42 C +ATOM 1088 C TYR A 139 37.101 17.719 -3.076 1.00 60.46 C +ATOM 1089 O TYR A 139 38.303 17.612 -3.090 1.00 21.07 O +ATOM 1090 CB TYR A 139 35.709 15.984 -4.012 1.00 13.74 C +ATOM 1091 CG TYR A 139 36.801 15.465 -4.900 1.00 23.17 C +ATOM 1092 CD1 TYR A 139 37.320 14.190 -4.669 1.00 23.11 C +ATOM 1093 CD2 TYR A 139 37.255 16.212 -5.991 1.00 25.29 C +ATOM 1094 CE1 TYR A 139 38.293 13.646 -5.500 1.00 23.43 C +ATOM 1095 CE2 TYR A 139 38.226 15.679 -6.836 1.00 37.37 C +ATOM 1096 CZ TYR A 139 38.733 14.400 -6.583 1.00 61.07 C +ATOM 1097 OH TYR A 139 39.681 13.875 -7.394 1.00 53.26 O +ATOM 1098 N ASN A 140 36.466 18.813 -3.446 1.00 20.91 N +ATOM 1099 CA ASN A 140 37.233 19.994 -3.832 1.00 15.56 C +ATOM 1100 C ASN A 140 38.053 20.620 -2.689 1.00 18.76 C +ATOM 1101 O ASN A 140 39.167 21.066 -2.901 1.00 25.65 O +ATOM 1102 CB ASN A 140 36.359 20.998 -4.610 1.00 30.93 C +ATOM 1103 CG ASN A 140 36.071 20.429 -5.985 1.00 30.98 C +ATOM 1104 OD1 ASN A 140 34.988 19.870 -6.257 1.00 26.20 O +ATOM 1105 ND2 ASN A 140 37.086 20.474 -6.839 1.00 31.37 N +ATOM 1106 N GLN A 141 37.536 20.587 -1.464 1.00 11.47 N +ATOM 1107 CA GLN A 141 38.214 21.127 -0.303 1.00 23.02 C +ATOM 1108 C GLN A 141 39.312 20.253 0.284 1.00 31.48 C +ATOM 1109 O GLN A 141 40.375 20.774 0.671 1.00 23.79 O +ATOM 1110 CB GLN A 141 37.253 21.591 0.825 1.00 13.12 C +ATOM 1111 CG GLN A 141 36.267 22.680 0.343 1.00 26.12 C +ATOM 1112 CD GLN A 141 36.936 23.887 -0.272 1.00 98.47 C +ATOM 1113 OE1 GLN A 141 36.581 24.345 -1.370 1.00 23.95 O +ATOM 1114 NE2 GLN A 141 37.898 24.424 0.454 1.00 21.78 N +ATOM 1115 N THR A 142 39.034 18.943 0.415 1.00 22.03 N +ATOM 1116 CA THR A 142 39.990 17.982 0.977 1.00 13.70 C +ATOM 1117 C THR A 142 40.179 16.874 -0.003 1.00 21.93 C +ATOM 1118 O THR A 142 39.793 15.741 0.248 1.00 15.62 O +ATOM 1119 CB THR A 142 39.523 17.406 2.319 1.00 23.91 C +ATOM 1120 OG1 THR A 142 38.158 16.919 2.193 1.00 19.29 O +ATOM 1121 CG2 THR A 142 39.647 18.501 3.385 1.00 18.00 C +ATOM 1122 N PRO A 143 40.755 17.216 -1.141 1.00 21.61 N +ATOM 1123 CA PRO A 143 40.940 16.223 -2.194 1.00 20.14 C +ATOM 1124 C PRO A 143 41.748 14.954 -1.830 1.00 25.97 C +ATOM 1125 O PRO A 143 41.390 13.889 -2.264 1.00 18.86 O +ATOM 1126 CB PRO A 143 41.600 16.958 -3.358 1.00 16.74 C +ATOM 1127 CG PRO A 143 42.279 18.171 -2.740 1.00 13.31 C +ATOM 1128 CD PRO A 143 41.522 18.469 -1.453 1.00 16.19 C +ATOM 1129 N ASN A 144 42.850 15.031 -1.088 1.00 10.75 N +ATOM 1130 CA ASN A 144 43.618 13.828 -0.796 1.00 18.51 C +ATOM 1131 C ASN A 144 42.883 12.849 0.112 1.00 23.48 C +ATOM 1132 O ASN A 144 42.922 11.640 -0.072 1.00 15.35 O +ATOM 1133 CB ASN A 144 45.039 14.093 -0.246 1.00 16.07 C +ATOM 1134 CG ASN A 144 45.959 14.849 -1.227 1.00 36.85 C +ATOM 1135 OD1 ASN A 144 45.913 14.693 -2.455 1.00 31.78 O +ATOM 1136 ND2 ASN A 144 46.805 15.707 -0.691 1.00 38.60 N +ATOM 1137 N ARG A 145 42.233 13.383 1.124 1.00 13.10 N +ATOM 1138 CA ARG A 145 41.475 12.559 1.993 1.00 15.40 C +ATOM 1139 C ARG A 145 40.220 11.995 1.272 1.00 22.38 C +ATOM 1140 O ARG A 145 39.851 10.824 1.407 1.00 20.88 O +ATOM 1141 CB ARG A 145 41.024 13.350 3.184 1.00 14.57 C +ATOM 1142 CG ARG A 145 40.007 12.502 3.939 1.00 20.85 C +ATOM 1143 CD ARG A 145 39.556 13.178 5.183 1.00 27.20 C +ATOM 1144 NE ARG A 145 38.862 12.291 6.067 1.00 18.87 N +ATOM 1145 CZ ARG A 145 38.682 12.706 7.298 1.00 23.12 C +ATOM 1146 NH1 ARG A 145 39.167 13.892 7.635 1.00 15.18 N +ATOM 1147 NH2 ARG A 145 38.037 11.962 8.200 1.00 15.69 N +ATOM 1148 N ALA A 146 39.511 12.859 0.532 1.00 15.21 N +ATOM 1149 CA ALA A 146 38.350 12.426 -0.238 1.00 15.43 C +ATOM 1150 C ALA A 146 38.717 11.241 -1.162 1.00 15.00 C +ATOM 1151 O ALA A 146 38.018 10.242 -1.207 1.00 19.61 O +ATOM 1152 CB ALA A 146 37.751 13.591 -1.052 1.00 15.57 C +ATOM 1153 N LYS A 147 39.828 11.367 -1.917 1.00 15.58 N +ATOM 1154 CA LYS A 147 40.311 10.348 -2.825 1.00 16.89 C +ATOM 1155 C LYS A 147 40.521 9.036 -2.132 1.00 19.44 C +ATOM 1156 O LYS A 147 40.253 7.965 -2.683 1.00 14.15 O +ATOM 1157 CB LYS A 147 41.620 10.736 -3.448 1.00 19.07 C +ATOM 1158 CG LYS A 147 41.439 11.506 -4.731 1.00 36.68 C +ATOM 1159 CD LYS A 147 42.623 12.382 -5.097 1.00 42.79 C +ATOM 1160 CE LYS A 147 42.166 13.604 -5.859 1.00 67.11 C +ATOM 1161 NZ LYS A 147 43.241 14.573 -6.079 1.00100.00 N +ATOM 1162 N ARG A 148 41.044 9.128 -0.924 1.00 13.10 N +ATOM 1163 CA ARG A 148 41.311 7.897 -0.157 1.00 20.23 C +ATOM 1164 C ARG A 148 40.026 7.155 0.185 1.00 27.72 C +ATOM 1165 O ARG A 148 39.900 5.938 0.014 1.00 14.50 O +ATOM 1166 CB ARG A 148 42.120 8.174 1.115 1.00 16.49 C +ATOM 1167 CG ARG A 148 43.626 8.317 0.868 1.00 10.79 C +ATOM 1168 CD ARG A 148 44.393 8.207 2.168 1.00 13.07 C +ATOM 1169 NE ARG A 148 44.082 9.289 3.105 1.00 21.21 N +ATOM 1170 CZ ARG A 148 44.668 10.513 3.086 1.00 30.16 C +ATOM 1171 NH1 ARG A 148 45.566 10.864 2.162 1.00 17.96 N +ATOM 1172 NH2 ARG A 148 44.360 11.423 3.962 1.00 17.29 N +ATOM 1173 N VAL A 149 39.072 7.923 0.697 1.00 12.89 N +ATOM 1174 CA VAL A 149 37.760 7.401 1.090 1.00 14.83 C +ATOM 1175 C VAL A 149 37.006 6.834 -0.102 1.00 22.58 C +ATOM 1176 O VAL A 149 36.389 5.760 -0.030 1.00 15.48 O +ATOM 1177 CB VAL A 149 36.951 8.492 1.778 1.00 10.96 C +ATOM 1178 CG1 VAL A 149 35.514 8.009 2.012 1.00 9.61 C +ATOM 1179 CG2 VAL A 149 37.590 8.856 3.122 1.00 14.16 C +ATOM 1180 N ILE A 150 37.066 7.584 -1.201 1.00 15.45 N +ATOM 1181 CA ILE A 150 36.426 7.237 -2.457 1.00 15.47 C +ATOM 1182 C ILE A 150 37.021 5.960 -3.048 1.00 21.83 C +ATOM 1183 O ILE A 150 36.316 5.123 -3.627 1.00 21.32 O +ATOM 1184 CB ILE A 150 36.427 8.407 -3.495 1.00 21.00 C +ATOM 1185 CG1 ILE A 150 35.502 9.593 -3.091 1.00 20.10 C +ATOM 1186 CG2 ILE A 150 36.038 7.886 -4.888 1.00 21.34 C +ATOM 1187 CD1 ILE A 150 35.633 10.814 -4.006 1.00 11.57 C +ATOM 1188 N THR A 151 38.340 5.806 -2.912 1.00 15.32 N +ATOM 1189 CA THR A 151 38.992 4.617 -3.444 1.00 17.24 C +ATOM 1190 C THR A 151 38.543 3.425 -2.659 1.00 17.84 C +ATOM 1191 O THR A 151 38.386 2.341 -3.204 1.00 19.37 O +ATOM 1192 CB THR A 151 40.520 4.720 -3.355 1.00 18.62 C +ATOM 1193 OG1 THR A 151 40.918 5.592 -4.377 1.00 30.73 O +ATOM 1194 CG2 THR A 151 41.145 3.336 -3.585 1.00 20.50 C +ATOM 1195 N THR A 152 38.339 3.660 -1.356 1.00 11.98 N +ATOM 1196 CA THR A 152 37.858 2.615 -0.485 1.00 19.87 C +ATOM 1197 C THR A 152 36.452 2.169 -0.928 1.00 25.50 C +ATOM 1198 O THR A 152 36.107 0.990 -0.893 1.00 13.12 O +ATOM 1199 CB THR A 152 37.876 3.102 0.975 1.00 15.78 C +ATOM 1200 OG1 THR A 152 39.197 3.481 1.276 1.00 16.89 O +ATOM 1201 CG2 THR A 152 37.497 1.977 1.917 1.00 14.63 C +ATOM 1202 N PHE A 153 35.624 3.123 -1.357 1.00 16.01 N +ATOM 1203 CA PHE A 153 34.281 2.774 -1.774 1.00 12.51 C +ATOM 1204 C PHE A 153 34.302 2.040 -3.107 1.00 26.87 C +ATOM 1205 O PHE A 153 33.527 1.105 -3.371 1.00 18.43 O +ATOM 1206 CB PHE A 153 33.322 3.995 -1.850 1.00 18.29 C +ATOM 1207 CG PHE A 153 32.610 4.426 -0.574 1.00 24.10 C +ATOM 1208 CD1 PHE A 153 31.746 3.592 0.145 1.00 22.84 C +ATOM 1209 CD2 PHE A 153 32.760 5.732 -0.107 1.00 14.62 C +ATOM 1210 CE1 PHE A 153 31.090 4.016 1.308 1.00 16.03 C +ATOM 1211 CE2 PHE A 153 32.092 6.184 1.038 1.00 17.04 C +ATOM 1212 CZ PHE A 153 31.262 5.326 1.762 1.00 12.69 C +ATOM 1213 N ARG A 154 35.195 2.489 -3.972 1.00 14.36 N +ATOM 1214 CA ARG A 154 35.341 1.907 -5.309 1.00 28.79 C +ATOM 1215 C ARG A 154 35.829 0.472 -5.305 1.00 32.48 C +ATOM 1216 O ARG A 154 35.281 -0.359 -6.027 1.00 34.08 O +ATOM 1217 CB ARG A 154 36.250 2.730 -6.224 1.00 17.86 C +ATOM 1218 CG ARG A 154 35.893 2.588 -7.709 1.00 28.51 C +ATOM 1219 CD ARG A 154 36.852 3.306 -8.671 1.00 19.63 C +ATOM 1220 NE ARG A 154 38.221 3.404 -8.168 1.00 48.68 N +ATOM 1221 CZ ARG A 154 39.183 2.483 -8.298 1.00100.00 C +ATOM 1222 NH1 ARG A 154 38.992 1.315 -8.924 1.00 59.68 N +ATOM 1223 NH2 ARG A 154 40.379 2.752 -7.779 1.00 50.71 N +ATOM 1224 N THR A 155 36.872 0.211 -4.495 1.00 22.51 N +ATOM 1225 CA THR A 155 37.545 -1.074 -4.450 1.00 18.59 C +ATOM 1226 C THR A 155 37.138 -2.005 -3.374 1.00 26.41 C +ATOM 1227 O THR A 155 37.319 -3.191 -3.506 1.00 27.41 O +ATOM 1228 CB THR A 155 39.076 -0.932 -4.326 1.00 26.06 C +ATOM 1229 OG1 THR A 155 39.426 -0.402 -3.056 1.00 18.98 O +ATOM 1230 CG2 THR A 155 39.607 -0.066 -5.453 1.00 16.15 C +ATOM 1231 N GLY A 156 36.702 -1.502 -2.270 1.00 22.79 N +ATOM 1232 CA GLY A 156 36.382 -2.418 -1.226 1.00 12.45 C +ATOM 1233 C GLY A 156 37.621 -2.989 -0.527 1.00 29.19 C +ATOM 1234 O GLY A 156 37.520 -3.953 0.201 1.00 22.18 O +ATOM 1235 N THR A 157 38.788 -2.377 -0.707 1.00 20.81 N +ATOM 1236 CA THR A 157 40.044 -2.786 -0.056 1.00 18.42 C +ATOM 1237 C THR A 157 40.650 -1.581 0.663 1.00 21.69 C +ATOM 1238 O THR A 157 40.226 -0.459 0.450 1.00 17.44 O +ATOM 1239 CB THR A 157 41.062 -3.110 -1.151 1.00 16.72 C +ATOM 1240 OG1 THR A 157 41.361 -1.879 -1.814 1.00 27.99 O +ATOM 1241 CG2 THR A 157 40.444 -4.098 -2.138 1.00 30.15 C +ATOM 1242 N TRP A 158 41.704 -1.798 1.426 1.00 19.78 N +ATOM 1243 CA TRP A 158 42.374 -0.730 2.155 1.00 12.64 C +ATOM 1244 C TRP A 158 43.588 -0.214 1.423 1.00 18.49 C +ATOM 1245 O TRP A 158 44.490 0.384 2.010 1.00 25.85 O +ATOM 1246 CB TRP A 158 42.885 -1.263 3.497 1.00 14.94 C +ATOM 1247 CG TRP A 158 41.839 -1.720 4.451 1.00 18.75 C +ATOM 1248 CD1 TRP A 158 41.612 -2.998 4.846 1.00 18.63 C +ATOM 1249 CD2 TRP A 158 40.950 -0.892 5.209 1.00 18.89 C +ATOM 1250 NE1 TRP A 158 40.608 -3.031 5.785 1.00 19.94 N +ATOM 1251 CE2 TRP A 158 40.193 -1.748 6.042 1.00 17.65 C +ATOM 1252 CE3 TRP A 158 40.760 0.485 5.290 1.00 16.70 C +ATOM 1253 CZ2 TRP A 158 39.221 -1.258 6.918 1.00 29.56 C +ATOM 1254 CZ3 TRP A 158 39.815 0.962 6.169 1.00 13.88 C +ATOM 1255 CH2 TRP A 158 39.039 0.102 6.957 1.00 25.71 C +ATOM 1256 N ASP A 159 43.625 -0.450 0.136 1.00 18.68 N +ATOM 1257 CA ASP A 159 44.780 -0.054 -0.600 1.00 19.20 C +ATOM 1258 C ASP A 159 45.192 1.407 -0.484 1.00 24.19 C +ATOM 1259 O ASP A 159 46.376 1.693 -0.478 1.00 27.82 O +ATOM 1260 CB ASP A 159 44.628 -0.435 -2.062 1.00 18.57 C +ATOM 1261 CG ASP A 159 44.618 -1.915 -2.320 1.00 72.40 C +ATOM 1262 OD1 ASP A 159 45.148 -2.640 -1.364 1.00 38.14 O +ATOM 1263 OD2 ASP A 159 44.182 -2.378 -3.349 1.00 36.81 O +ATOM 1264 N ALA A 160 44.244 2.330 -0.399 1.00 18.86 N +ATOM 1265 CA ALA A 160 44.559 3.759 -0.349 1.00 12.88 C +ATOM 1266 C ALA A 160 45.251 4.112 0.941 1.00 20.42 C +ATOM 1267 O ALA A 160 45.841 5.171 1.092 1.00 24.68 O +ATOM 1268 CB ALA A 160 43.288 4.622 -0.519 1.00 17.04 C +ATOM 1269 N TYR A 161 45.131 3.210 1.890 1.00 21.01 N +ATOM 1270 CA TYR A 161 45.686 3.447 3.184 1.00 16.44 C +ATOM 1271 C TYR A 161 46.908 2.637 3.408 1.00 36.93 C +ATOM 1272 O TYR A 161 47.469 2.688 4.496 1.00 31.38 O +ATOM 1273 CB TYR A 161 44.711 3.184 4.346 1.00 19.49 C +ATOM 1274 CG TYR A 161 43.666 4.258 4.401 1.00 20.08 C +ATOM 1275 CD1 TYR A 161 42.570 4.167 3.539 1.00 14.73 C +ATOM 1276 CD2 TYR A 161 43.793 5.361 5.247 1.00 12.95 C +ATOM 1277 CE1 TYR A 161 41.564 5.135 3.529 1.00 15.18 C +ATOM 1278 CE2 TYR A 161 42.799 6.349 5.243 1.00 14.08 C +ATOM 1279 CZ TYR A 161 41.693 6.228 4.385 1.00 22.69 C +ATOM 1280 OH TYR A 161 40.695 7.181 4.365 1.00 17.31 O +ATOM 1281 N LYS A 162 47.309 1.888 2.400 1.00 44.48 N +ATOM 1282 CA LYS A 162 48.526 1.128 2.555 1.00 55.19 C +ATOM 1283 C LYS A 162 49.627 1.743 1.731 1.00 41.34 C +ATOM 1284 O LYS A 162 50.630 2.186 2.281 1.00 72.96 O +ATOM 1285 CB LYS A 162 48.381 -0.346 2.323 1.00 40.17 C +ATOM 1286 CG LYS A 162 47.496 -0.965 3.387 1.00 41.10 C +ATOM 1287 CD LYS A 162 46.714 -2.161 2.865 1.00100.00 C +ATOM 1288 CE LYS A 162 46.774 -2.284 1.346 1.00100.00 C +ATOM 1289 NZ LYS A 162 45.730 -3.169 0.796 1.00 75.54 N +TER 1290 LYS A 162 +HETATM 1291 CL CL A 173 43.105 16.437 1.838 1.00 31.25 CL +HETATM 1292 CL CL A 178 31.797 15.637 23.970 0.50 36.01 CL +HETATM 1293 C1 BME A 901 31.762 -0.871 15.008 1.00 59.34 C +HETATM 1294 C2 BME A 901 31.892 -0.606 13.524 1.00 42.69 C +HETATM 1295 O1 BME A 901 33.090 -0.817 15.520 1.00 86.60 O +HETATM 1296 S2 BME A 901 33.378 -1.464 12.974 1.00 66.76 S +HETATM 1297 C1 BME A 902 34.058 -3.174 9.669 1.00 83.63 C +HETATM 1298 C2 BME A 902 32.984 -2.119 10.002 1.00 42.57 C +HETATM 1299 O1 BME A 902 35.190 -2.535 9.107 1.00 60.57 O +HETATM 1300 S2 BME A 902 33.624 -0.782 11.042 1.00100.00 S +HETATM 1301 C1 BNZ A 400 26.408 5.086 3.512 1.00 21.10 C +HETATM 1302 C2 BNZ A 400 27.385 5.881 2.928 1.00 23.87 C +HETATM 1303 C3 BNZ A 400 27.891 6.973 3.620 1.00 21.16 C +HETATM 1304 C4 BNZ A 400 27.441 7.240 4.913 1.00 24.84 C +HETATM 1305 C5 BNZ A 400 26.490 6.418 5.520 1.00 23.50 C +HETATM 1306 C6 BNZ A 400 25.957 5.352 4.805 1.00 18.26 C +CONECT 1293 1294 1295 +CONECT 1294 1293 1296 +CONECT 1295 1293 +CONECT 1296 1294 1300 +CONECT 1297 1298 1299 +CONECT 1298 1297 1300 +CONECT 1299 1297 +CONECT 1300 1296 1298 +CONECT 1301 1302 1306 +CONECT 1302 1301 1303 +CONECT 1303 1302 1304 +CONECT 1304 1303 1305 +CONECT 1305 1304 1306 +CONECT 1306 1301 1305 +MASTER 292 0 5 10 4 0 7 6 1447 1 14 13 +END diff -r 4fb73be7f4cb -r 4cc9d85c3bae test-data/2brc.pdb --- a/test-data/2brc.pdb Tue Jul 28 08:29:23 2020 -0400 +++ b/test-data/2brc.pdb Fri Sep 10 08:20:08 2021 +0000 @@ -2136,6 +2136,32 @@ ATOM 1663 O GLU A 214 50.269 -25.321 5.741 1.00 39.17 O ATOM 1664 CB GLU A 214 47.235 -26.118 7.659 1.00 36.52 C TER 1665 GLU A 214 +HETATM 1666 C15 CT5 A1215 15.832 -3.998 -6.208 1.00 25.67 C +HETATM 1667 C12 CT5 A1215 14.587 -4.452 -5.763 1.00 28.05 C +HETATM 1668 O17 CT5 A1215 14.301 -5.791 -5.677 1.00 30.93 O +HETATM 1669 O18 CT5 A1215 12.319 -3.924 -4.962 1.00 29.97 O +HETATM 1670 C16 CT5 A1215 13.552 -3.469 -5.403 1.00 28.80 C +HETATM 1671 C22 CT5 A1215 13.860 -2.115 -5.505 1.00 27.01 C +HETATM 1672 C20 CT5 A1215 15.121 -1.683 -5.940 1.00 25.07 C +HETATM 1673 C8 CT5 A1215 16.106 -2.626 -6.272 1.00 22.65 C +HETATM 1674 C4 CT5 A1215 17.463 -2.201 -6.740 1.00 20.99 C +HETATM 1675 C1 CT5 A1215 17.793 -1.365 -7.889 1.00 20.01 C +HETATM 1676 C7 CT5 A1215 16.898 -0.697 -8.883 1.00 20.86 C +HETATM 1677 N5 CT5 A1215 19.135 -1.325 -7.892 1.00 20.33 N +HETATM 1678 C2 CT5 A1215 18.765 -2.576 -6.126 1.00 20.47 C +HETATM 1679 N3 CT5 A1215 19.722 -2.059 -6.829 1.00 17.62 N +HETATM 1680 C6 CT5 A1215 18.777 -3.426 -4.926 1.00 18.05 C +HETATM 1681 C10 CT5 A1215 17.894 -3.156 -3.904 1.00 20.49 C +HETATM 1682 C14 CT5 A1215 17.913 -3.976 -2.805 1.00 20.25 C +HETATM 1683 C26 CT5 A1215 16.971 -3.760 -1.648 1.00 22.59 C +HETATM 1684 C27 CT5 A1215 15.676 -3.093 -2.071 1.00 23.73 C +HETATM 1685 C13 CT5 A1215 18.858 -5.086 -2.726 1.00 18.94 C +HETATM 1686 C17 CT5 A1215 12.914 -6.160 -5.760 1.00 31.68 C +HETATM 1687 O25 CT5 A1215 18.763 -5.850 -1.608 1.00 19.94 O +HETATM 1688 C11 CT5 A1215 19.738 -5.362 -3.766 1.00 18.56 C +HETATM 1689 C18 CT5 A1215 12.153 -5.328 -4.722 1.00 31.36 C +HETATM 1690 C9 CT5 A1215 19.743 -4.525 -4.868 1.00 16.40 C +HETATM 1691 O24 CT5 A1215 20.591 -4.693 -5.899 1.00 16.05 O HETATM 1692 O HOH A2001 33.747 10.121 4.457 1.00 32.57 O HETATM 1693 O HOH A2002 33.709 14.705 5.205 1.00 49.78 O HETATM 1694 O HOH A2003 33.271 8.020 7.785 1.00 58.21 O diff -r 4fb73be7f4cb -r 4cc9d85c3bae test-data/2brc_info.txt --- a/test-data/2brc_info.txt Tue Jul 28 08:29:23 2020 -0400 +++ b/test-data/2brc_info.txt Fri Sep 10 08:20:08 2021 +0000 @@ -1,11 +1,32 @@ Pocket 1 : + Score : 0.673 + Druggability Score : 0.079 + Number of Alpha Spheres : 30 + Total SASA : 11.395 + Polar SASA : 5.357 + Apolar SASA : 6.038 + Volume : 250.565 + Mean local hydrophobic density : 14.875 + Mean alpha sphere radius : 3.824 + Mean alp. sph. solvent access : 0.418 + Apolar alpha sphere proportion : 0.533 + Hydrophobicity score: 54.333 + Volume score: 4.000 + Polarity score: 3 + Charge score : -1 + Proportion of polar atoms: 31.818 + Alpha sphere density : 3.241 + Cent. of mass - Alpha Sphere max dist: 7.463 + Flexibility : 0.061 + +Pocket 2 : Score : 0.408 Druggability Score : 0.180 Number of Alpha Spheres : 32 Total SASA : 96.965 Polar SASA : 25.715 Apolar SASA : 71.250 - Volume : 382.870 + Volume : 381.420 Mean local hydrophobic density : 25.556 Mean alpha sphere radius : 3.999 Mean alp. sph. solvent access : 0.537 @@ -19,27 +40,6 @@ Cent. of mass - Alpha Sphere max dist: 8.155 Flexibility : 0.497 -Pocket 2 : - Score : 0.369 - Druggability Score : 0.054 - Number of Alpha Spheres : 30 - Total SASA : 86.527 - Polar SASA : 22.523 - Apolar SASA : 64.004 - Volume : 253.729 - Mean local hydrophobic density : 14.875 - Mean alpha sphere radius : 3.824 - Mean alp. sph. solvent access : 0.418 - Apolar alpha sphere proportion : 0.533 - Hydrophobicity score: 54.333 - Volume score: 4.000 - Polarity score: 3 - Charge score : -1 - Proportion of polar atoms: 31.818 - Alpha sphere density : 3.241 - Cent. of mass - Alpha Sphere max dist: 7.463 - Flexibility : 0.061 - Pocket 3 : Score : 0.324 Druggability Score : 0.026 @@ -47,7 +47,7 @@ Total SASA : 84.602 Polar SASA : 21.805 Apolar SASA : 62.797 - Volume : 303.063 + Volume : 306.764 Mean local hydrophobic density : 13.500 Mean alpha sphere radius : 3.858 Mean alp. sph. solvent access : 0.517 @@ -68,7 +68,7 @@ Total SASA : 131.017 Polar SASA : 37.634 Apolar SASA : 93.383 - Volume : 454.302 + Volume : 450.836 Mean local hydrophobic density : 11.143 Mean alpha sphere radius : 4.002 Mean alp. sph. solvent access : 0.676 @@ -83,13 +83,34 @@ Flexibility : 0.430 Pocket 5 : + Score : 0.292 + Druggability Score : 0.000 + Number of Alpha Spheres : 15 + Total SASA : 41.160 + Polar SASA : 18.215 + Apolar SASA : 22.945 + Volume : 231.631 + Mean local hydrophobic density : 2.000 + Mean alpha sphere radius : 3.730 + Mean alp. sph. solvent access : 0.433 + Apolar alpha sphere proportion : 0.200 + Hydrophobicity score: 46.667 + Volume score: 4.000 + Polarity score: 3 + Charge score : 0 + Proportion of polar atoms: 40.000 + Alpha sphere density : 2.986 + Cent. of mass - Alpha Sphere max dist: 6.120 + Flexibility : 0.447 + +Pocket 6 : Score : 0.242 Druggability Score : 0.000 Number of Alpha Spheres : 25 Total SASA : 71.098 Polar SASA : 32.454 Apolar SASA : 38.644 - Volume : 248.857 + Volume : 246.831 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 4.116 Mean alp. sph. solvent access : 0.593 @@ -103,27 +124,6 @@ Cent. of mass - Alpha Sphere max dist: 4.963 Flexibility : 0.458 -Pocket 6 : - Score : 0.214 - Druggability Score : 0.000 - Number of Alpha Spheres : 15 - Total SASA : 60.464 - Polar SASA : 27.858 - Apolar SASA : 32.606 - Volume : 227.733 - Mean local hydrophobic density : 2.000 - Mean alpha sphere radius : 3.730 - Mean alp. sph. solvent access : 0.433 - Apolar alpha sphere proportion : 0.200 - Hydrophobicity score: 46.667 - Volume score: 4.000 - Polarity score: 3 - Charge score : 0 - Proportion of polar atoms: 40.000 - Alpha sphere density : 2.986 - Cent. of mass - Alpha Sphere max dist: 6.120 - Flexibility : 0.447 - Pocket 7 : Score : 0.173 Druggability Score : 0.000 @@ -131,7 +131,7 @@ Total SASA : 66.915 Polar SASA : 34.309 Apolar SASA : 32.606 - Volume : 236.449 + Volume : 234.533 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.040 Mean alp. sph. solvent access : 0.553 @@ -152,7 +152,7 @@ Total SASA : 67.693 Polar SASA : 33.879 Apolar SASA : 33.814 - Volume : 222.256 + Volume : 228.901 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.970 Mean alp. sph. solvent access : 0.559 @@ -173,7 +173,7 @@ Total SASA : 54.304 Polar SASA : 20.490 Apolar SASA : 33.814 - Volume : 183.135 + Volume : 184.196 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 4.035 Mean alp. sph. solvent access : 0.729 @@ -194,7 +194,7 @@ Total SASA : 86.620 Polar SASA : 32.277 Apolar SASA : 54.343 - Volume : 190.741 + Volume : 190.350 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.840 Mean alp. sph. solvent access : 0.424 diff -r 4fb73be7f4cb -r 4cc9d85c3bae test-data/custom_pockets.pqr --- a/test-data/custom_pockets.pqr Tue Jul 28 08:29:23 2020 -0400 +++ b/test-data/custom_pockets.pqr Fri Sep 10 08:20:08 2021 +0000 @@ -1,60 +1,111 @@ HEADER HEADER This is a pqr format file writen by the programm fpocket. HEADER It contains all the pocket vertices found by fpocket. -ATOM 1 O STP 1 22.235 5.785 11.829 0.00 4.54 -ATOM 2 O STP 1 24.944 5.482 14.095 0.00 5.40 -ATOM 3 O STP 1 23.325 6.121 12.557 0.00 4.91 -ATOM 4 C STP 1 23.075 5.982 12.334 0.00 4.79 -ATOM 5 C STP 1 23.220 6.029 11.947 0.00 4.51 -ATOM 6 C STP 1 23.185 4.250 12.539 0.00 4.13 -ATOM 7 O STP 1 24.015 4.397 13.299 0.00 4.47 -ATOM 8 O STP 1 21.392 6.291 11.964 0.00 4.39 -ATOM 9 O STP 1 21.439 6.103 11.763 0.00 4.37 -ATOM 10 O STP 1 22.473 5.862 11.169 0.00 4.07 -ATOM 11 O STP 1 23.267 6.052 11.527 0.00 4.22 -ATOM 12 O STP 1 21.784 5.960 11.813 0.00 4.44 -ATOM 13 O STP 1 21.539 6.105 11.851 0.00 4.41 -ATOM 14 O STP 1 21.552 6.052 11.794 0.00 4.40 -ATOM 15 O STP 1 22.174 5.648 11.802 0.00 4.47 -ATOM 16 O STP 1 21.898 4.956 11.553 0.00 4.04 -ATOM 17 C STP 1 22.737 4.444 12.246 0.00 4.04 -ATOM 18 C STP 1 23.607 3.963 12.947 0.00 4.20 -ATOM 19 O STP 1 23.654 3.917 12.908 0.00 4.14 -ATOM 20 O STP 1 21.171 6.959 12.487 0.00 4.46 -ATOM 21 O STP 2 15.143 -2.441 -4.373 0.00 4.87 -ATOM 22 O STP 2 13.315 -2.689 -5.008 0.00 5.31 -ATOM 23 O STP 2 15.522 -2.882 -5.276 0.00 5.08 -ATOM 24 C STP 2 15.995 -2.955 -4.856 0.00 4.82 -ATOM 25 O STP 2 13.095 -2.490 -4.004 0.00 5.03 -ATOM 26 C STP 2 13.183 -1.721 -5.144 0.00 4.48 -ATOM 27 O STP 2 12.781 -3.134 -5.440 0.00 5.47 -ATOM 28 O STP 2 12.861 -2.571 -3.836 0.00 4.99 -ATOM 29 O STP 2 12.884 -2.675 -2.474 0.00 4.53 -ATOM 30 O STP 2 12.590 -3.183 -5.255 0.00 5.41 -ATOM 31 O STP 2 13.360 -2.540 -2.472 0.00 4.44 -ATOM 32 O STP 2 13.700 -2.356 -3.546 0.00 4.77 -ATOM 33 C STP 2 15.868 -2.633 -3.988 0.00 4.59 -ATOM 34 C STP 2 15.151 -2.431 -4.329 0.00 4.85 -ATOM 35 C STP 2 14.118 -2.694 -7.846 0.00 5.29 -ATOM 36 O STP 2 13.022 -3.130 -6.128 0.00 5.74 -ATOM 37 O STP 2 15.554 -2.894 -5.340 0.00 5.08 -ATOM 38 C STP 2 16.099 -3.003 -5.155 0.00 4.86 -ATOM 39 O STP 2 14.105 -3.171 -6.160 0.00 5.44 -ATOM 40 O STP 2 15.257 -2.955 -5.446 0.00 5.12 -ATOM 41 O STP 2 15.188 -2.969 -5.479 0.00 5.13 -ATOM 42 O STP 2 15.213 -2.988 -5.463 0.00 5.11 -ATOM 43 C STP 2 15.550 -2.204 -8.230 0.00 4.87 -ATOM 44 C STP 2 14.802 -2.746 -7.776 0.00 5.21 -ATOM 45 C STP 2 14.991 -3.351 -8.348 0.00 4.52 -ATOM 46 C STP 2 16.789 -1.762 -7.588 0.00 4.46 -ATOM 47 C STP 2 15.635 -2.200 -8.169 0.00 4.85 -ATOM 48 C STP 2 17.600 -2.165 -6.557 0.00 4.14 -ATOM 49 C STP 2 16.541 -2.876 -5.796 0.00 4.72 -ATOM 50 C STP 2 16.721 -2.043 -6.937 0.00 4.51 -ATOM 51 O STP 2 16.042 -2.737 -6.112 0.00 4.93 -ATOM 52 O STP 2 15.126 -3.117 -7.369 0.00 4.96 -ATOM 53 C STP 2 15.094 -3.059 -7.417 0.00 5.00 -ATOM 54 O STP 2 14.998 -2.901 -7.258 0.00 5.19 -ATOM 55 C STP 2 14.975 -2.857 -7.412 0.00 5.19 +ATOM 1 O STP 1 12.688 -7.503 14.497 0.00 1.51 +ATOM 2 O STP 1 10.784 -5.882 14.451 0.00 1.98 +ATOM 3 O STP 1 10.689 -6.208 14.893 0.00 2.02 +ATOM 4 O STP 1 10.817 -6.326 14.705 0.00 2.03 +ATOM 5 O STP 1 10.813 -6.148 14.741 0.00 2.06 +ATOM 6 O STP 1 12.453 -6.407 14.940 0.00 1.36 +ATOM 7 O STP 1 10.098 -9.088 14.469 0.00 1.92 +ATOM 8 O STP 1 10.540 -8.920 14.276 0.00 2.06 +ATOM 9 O STP 1 11.352 -8.033 16.283 0.00 1.42 +ATOM 10 O STP 1 12.322 -8.693 15.428 0.00 2.01 +ATOM 11 O STP 1 12.587 -8.844 16.135 0.00 2.04 +ATOM 12 O STP 1 10.327 -8.867 13.594 0.00 2.09 +ATOM 13 O STP 1 9.655 -7.539 13.222 0.00 1.41 +ATOM 14 O STP 1 10.516 -7.110 13.851 0.00 1.58 +ATOM 15 O STP 1 10.682 -6.711 14.192 0.00 1.75 +ATOM 16 O STP 1 10.808 -6.509 14.452 0.00 1.92 +ATOM 17 O STP 1 10.906 -6.635 14.655 0.00 1.96 +ATOM 18 O STP 1 10.924 -8.194 14.691 0.00 1.96 +ATOM 19 O STP 1 11.025 -7.903 14.900 0.00 1.99 +ATOM 20 O STP 1 11.210 -8.020 14.910 0.00 1.96 +ATOM 21 O STP 1 12.601 -7.500 14.533 0.00 1.53 +ATOM 22 O STP 1 12.235 -7.608 14.758 0.00 1.63 +ATOM 23 O STP 1 12.249 -7.376 14.711 0.00 1.57 +ATOM 24 O STP 2 17.955 -10.537 -4.347 0.00 1.99 +ATOM 25 O STP 2 17.960 -10.528 -4.354 0.00 1.99 +ATOM 26 O STP 2 19.277 -10.570 -5.672 0.00 1.83 +ATOM 27 O STP 2 19.338 -10.601 -4.559 0.00 2.01 +ATOM 28 C STP 2 19.848 -10.431 -6.443 0.00 1.59 +ATOM 29 O STP 2 19.347 -10.649 -5.895 0.00 1.85 +ATOM 30 O STP 2 18.746 -9.722 -6.457 0.00 1.40 +ATOM 31 O STP 2 19.153 -10.558 -5.862 0.00 1.83 +ATOM 32 O STP 2 17.080 -11.566 -5.016 0.00 1.50 +ATOM 33 O STP 2 17.675 -10.493 -5.103 0.00 1.84 +ATOM 34 O STP 2 17.679 -10.469 -6.073 0.00 1.95 +ATOM 35 O STP 2 17.441 -10.922 -4.644 0.00 1.74 +ATOM 36 O STP 2 17.230 -11.067 -4.458 0.00 1.67 +ATOM 37 O STP 2 17.131 -11.474 -4.929 0.00 1.52 +ATOM 38 O STP 2 19.921 -11.196 -4.236 0.00 2.15 +ATOM 39 O STP 2 17.328 -9.376 -4.902 0.00 1.41 +ATOM 40 O STP 2 17.256 -9.863 -5.605 0.00 1.66 +ATOM 41 O STP 2 17.667 -10.452 -6.086 0.00 1.95 +ATOM 42 O STP 2 17.535 -9.883 -6.475 0.00 1.84 +ATOM 43 O STP 2 17.314 -9.938 -5.917 0.00 1.74 +ATOM 44 O STP 2 17.662 -10.499 -6.098 0.00 1.94 +ATOM 45 O STP 2 16.737 -9.546 -5.775 0.00 1.53 +ATOM 46 O STP 2 16.765 -9.569 -5.773 0.00 1.53 +ATOM 47 O STP 3 17.153 9.652 6.185 0.00 2.16 +ATOM 48 C STP 3 17.169 9.137 5.797 0.00 2.34 +ATOM 49 O STP 3 17.012 9.134 5.973 0.00 2.36 +ATOM 50 C STP 3 17.985 9.555 5.170 0.00 2.33 +ATOM 51 O STP 3 18.032 10.024 5.454 0.00 2.17 +ATOM 52 C STP 3 15.556 9.232 5.752 0.00 2.14 +ATOM 53 O STP 3 17.021 8.685 6.655 0.00 2.14 +ATOM 54 C STP 3 17.850 9.519 4.848 0.00 2.23 +ATOM 55 C STP 3 16.679 9.036 5.879 0.00 2.31 +ATOM 56 C STP 3 16.062 9.075 5.784 0.00 2.19 +ATOM 57 C STP 3 16.661 8.938 5.398 0.00 2.22 +ATOM 58 C STP 3 16.627 8.928 5.334 0.00 2.21 +ATOM 59 O STP 3 16.664 8.465 6.728 0.00 2.06 +ATOM 60 O STP 3 17.542 8.226 6.792 0.00 1.85 +ATOM 61 C STP 3 18.220 8.243 6.024 0.00 1.79 +ATOM 62 C STP 3 17.703 8.162 6.715 0.00 1.79 +ATOM 63 O STP 3 17.905 8.304 7.371 0.00 1.47 +ATOM 64 C STP 3 18.193 7.629 6.517 0.00 1.54 +ATOM 65 C STP 3 17.197 7.387 7.056 0.00 1.53 +ATOM 66 C STP 3 16.575 6.932 7.205 0.00 1.70 +ATOM 67 O STP 4 16.837 -11.608 -2.363 0.00 1.89 +ATOM 68 O STP 4 17.705 -12.568 -2.964 0.00 1.38 +ATOM 69 O STP 4 17.418 -13.762 -2.519 0.00 1.98 +ATOM 70 O STP 4 17.457 -13.824 -2.476 0.00 1.99 +ATOM 71 O STP 4 17.424 -13.838 -2.562 0.00 1.99 +ATOM 72 O STP 4 15.754 -12.761 -0.806 0.00 1.51 +ATOM 73 O STP 4 16.201 -12.208 -2.193 0.00 1.91 +ATOM 74 O STP 4 16.643 -12.006 -2.129 0.00 1.94 +ATOM 75 O STP 4 16.590 -12.276 -2.039 0.00 1.97 +ATOM 76 O STP 4 16.861 -11.658 -1.910 0.00 1.80 +ATOM 77 O STP 4 15.896 -12.779 -0.765 0.00 1.53 +ATOM 78 O STP 4 17.696 -14.140 -1.718 0.00 2.08 +ATOM 79 O STP 4 16.339 -12.781 -0.519 0.00 1.66 +ATOM 80 O STP 4 16.973 -11.684 -1.640 0.00 1.71 +ATOM 81 O STP 4 16.962 -11.055 -1.527 0.00 1.57 +ATOM 82 O STP 4 16.943 -11.182 -1.569 0.00 1.59 +ATOM 83 O STP 4 16.802 -12.554 -1.355 0.00 1.87 +ATOM 84 O STP 4 16.468 -12.791 -0.754 0.00 1.73 +ATOM 85 O STP 4 17.133 -13.055 -0.806 0.00 1.97 +ATOM 86 O STP 4 17.133 -13.055 -0.806 0.00 1.97 +ATOM 87 O STP 5 17.482 -9.427 13.398 0.00 2.22 +ATOM 88 O STP 5 18.125 -8.454 13.111 0.00 2.31 +ATOM 89 O STP 5 20.339 -8.658 13.555 0.00 2.09 +ATOM 90 O STP 5 17.511 -9.506 13.446 0.00 2.20 +ATOM 91 O STP 5 16.828 -9.624 13.441 0.00 1.97 +ATOM 92 C STP 5 20.013 -8.402 13.599 0.00 2.11 +ATOM 93 O STP 5 19.032 -8.268 13.563 0.00 2.23 +ATOM 94 C STP 5 19.260 -8.347 13.688 0.00 2.26 +ATOM 95 C STP 5 19.272 -8.349 13.690 0.00 2.26 +ATOM 96 O STP 5 17.667 -9.985 14.018 0.00 2.01 +ATOM 97 C STP 5 18.156 -9.578 13.296 0.00 2.38 +ATOM 98 O STP 5 17.974 -9.211 13.100 0.00 2.40 +ATOM 99 C STP 5 19.824 -9.610 13.853 0.00 1.95 +ATOM 100 C STP 5 19.528 -8.921 13.649 0.00 2.11 +ATOM 101 C STP 5 18.416 -9.297 13.335 0.00 2.29 +ATOM 102 O STP 5 18.144 -9.407 13.205 0.00 2.39 +ATOM 103 C STP 5 18.163 -9.572 13.293 0.00 2.38 +ATOM 104 C STP 5 18.370 -9.984 13.425 0.00 2.24 +ATOM 105 C STP 5 18.182 -9.654 13.312 0.00 2.36 +ATOM 106 C STP 5 18.175 -9.630 13.306 0.00 2.36 TER END diff -r 4fb73be7f4cb -r 4cc9d85c3bae test-data/ligs.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligs.txt Fri Sep 10 08:20:08 2021 +0000 @@ -0,0 +1,1 @@ +CT5 diff -r 4fb73be7f4cb -r 4cc9d85c3bae test-data/ligs2.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligs2.txt Fri Sep 10 08:20:08 2021 +0000 @@ -0,0 +1,2 @@ +CT5 +BNZ diff -r 4fb73be7f4cb -r 4cc9d85c3bae test-data/pocket1_atm.pdb --- a/test-data/pocket1_atm.pdb Tue Jul 28 08:29:23 2020 -0400 +++ b/test-data/pocket1_atm.pdb Fri Sep 10 08:20:08 2021 +0000 @@ -3,42 +3,42 @@ HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 1: -HEADER 0 - Pocket Score : 0.4077 -HEADER 1 - Drug Score : 0.1805 -HEADER 2 - Number of alpha spheres : 32 -HEADER 3 - Mean alpha-sphere radius : 3.9986 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5373 -HEADER 5 - Mean B-factor of pocket residues : 0.4975 -HEADER 6 - Hydrophobicity Score : 61.5000 -HEADER 7 - Polarity Score : 2 -HEADER 8 - Amino Acid based volume Score : 3.8750 -HEADER 9 - Pocket volume (Monte Carlo) : 382.8695 -HEADER 10 -Pocket volume (convex hull) : 30.1615 -HEADER 11 - Charge Score : 0 -HEADER 12 - Local hydrophobic density Score : 25.5556 -HEADER 13 - Number of apolar alpha sphere : 27 -HEADER 14 - Proportion of apolar alpha sphere : 0.8438 -ATOM 824 C LEU A 108 -0.296 -10.140 11.088 0.00 0.00 C 0 -ATOM 830 N SER A 109 -1.070 -9.074 11.216 0.00 0.00 N 0 -ATOM 831 CA SER A 109 -2.043 -8.976 12.305 0.00 0.00 C 0 -ATOM 826 CB LEU A 108 1.927 -9.300 10.337 0.00 0.00 C 0 -ATOM 825 O LEU A 108 -0.379 -11.116 11.836 0.00 0.00 O 0 -ATOM 140 CD2 LEU A 18 5.097 -5.086 15.037 0.00 0.00 C 0 -ATOM 803 O MET A 105 -0.195 -6.553 10.014 0.46 2.14 O 0 -ATOM 835 OG SER A 109 -2.353 -6.599 12.613 0.00 0.00 O 0 -ATOM 135 C LEU A 18 8.999 -6.439 13.809 0.00 0.00 C 0 -ATOM 828 CD1 LEU A 108 4.257 -8.547 9.875 0.00 0.00 C 0 -ATOM 146 CG1 ILE A 19 9.936 -7.046 9.942 0.00 0.00 C 0 -ATOM 136 O LEU A 18 9.127 -7.436 14.524 0.62 2.14 O 0 -ATOM 137 CB LEU A 18 6.757 -5.487 13.252 0.00 0.00 C 0 -ATOM 169 CB THR A 22 9.130 -10.655 15.002 0.00 0.00 C 0 -ATOM 829 CD2 LEU A 108 3.635 -10.934 9.401 0.00 0.00 C 0 -ATOM 170 OG1 THR A 22 8.375 -11.870 15.047 0.00 0.00 O 0 -ATOM 864 CG2 VAL A 114 6.941 -12.860 10.496 0.00 0.00 C 0 -ATOM 863 CG1 VAL A 114 8.697 -12.396 8.764 0.00 0.00 C 0 -ATOM 171 CG2 THR A 22 10.194 -10.923 13.921 0.00 0.00 C 0 -ATOM 848 O ALA A 112 2.150 -14.097 9.345 0.00 0.00 O 0 -ATOM 139 CD1 LEU A 18 4.408 -4.815 12.618 0.00 0.00 C 0 -ATOM 142 CA ILE A 19 10.680 -7.277 12.291 0.00 0.00 C 0 +HEADER 0 - Pocket Score : 0.6733 +HEADER 1 - Drug Score : 0.0789 +HEADER 2 - Number of alpha spheres : 30 +HEADER 3 - Mean alpha-sphere radius : 3.8238 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4181 +HEADER 5 - Mean B-factor of pocket residues : 0.0614 +HEADER 6 - Hydrophobicity Score : 54.3333 +HEADER 7 - Polarity Score : 3 +HEADER 8 - Amino Acid based volume Score : 4.0000 +HEADER 9 - Pocket volume (Monte Carlo) : 250.5648 +HEADER 10 -Pocket volume (convex hull) : 21.6759 +HEADER 11 - Charge Score : -1 +HEADER 12 - Local hydrophobic density Score : 14.8750 +HEADER 13 - Number of apolar alpha sphere : 16 +HEADER 14 - Proportion of apolar alpha sphere : 0.5333 +ATOM 661 CE MET A 84 19.571 0.058 -3.679 0.00 0.00 C 0 +ATOM 1034 CG1 VAL A 136 21.855 -0.304 -0.316 0.00 0.00 C 0 +ATOM 934 CE1 PHE A 124 17.881 -3.184 2.290 0.00 0.00 C 0 +ATOM 1323 CD1 LEU A 173 21.559 -4.418 -0.201 0.00 0.00 C 0 +ATOM 1324 CD2 LEU A 173 20.321 -5.971 1.309 0.00 0.00 C 0 +ATOM 608 O ILE A 77 24.977 -7.461 -1.093 0.47 3.21 O 0 +ATOM 611 CG2 ILE A 77 23.364 -10.499 -1.037 0.00 0.00 C 0 +ATOM 932 CD1 PHE A 124 16.873 -3.983 1.732 0.00 0.00 C 0 +ATOM 293 OD1 ASN A 37 15.033 -6.613 -1.866 0.61 1.07 O 0 +ATOM 291 CB ASN A 37 16.388 -7.582 -3.559 0.00 0.00 C 0 +ATOM 1308 CG2 THR A 171 22.878 -2.566 -3.082 0.00 0.00 C 0 +ATOM 630 OD1 ASP A 79 22.421 -6.453 -5.650 0.62 1.07 O 0 +ATOM 268 O LEU A 34 18.916 -10.154 -2.649 0.00 0.00 O 0 +ATOM 299 CB ALA A 38 20.902 -9.742 -5.476 0.00 0.00 C 0 +ATOM 295 N ALA A 38 18.584 -8.907 -5.326 0.00 0.00 N 0 +ATOM 1307 OG1 THR A 171 22.816 -1.800 -5.313 0.00 0.00 O 0 +ATOM 1306 CB THR A 171 23.393 -2.853 -4.494 0.00 0.00 C 0 +ATOM 289 C ASN A 37 17.497 -8.223 -5.690 0.00 0.00 C 0 +ATOM 930 CB PHE A 124 14.441 -4.551 1.341 0.00 0.00 C 0 +ATOM 731 CD2 LEU A 93 16.203 0.130 -0.341 0.00 0.00 C 0 +ATOM 290 O ASN A 37 17.456 -7.431 -6.621 0.00 0.00 O 0 +ATOM 318 CB ALA A 41 19.432 -5.156 -8.748 0.00 0.00 C 0 TER END diff -r 4fb73be7f4cb -r 4cc9d85c3bae test-data/pocket2_vert.pqr --- a/test-data/pocket2_vert.pqr Tue Jul 28 08:29:23 2020 -0400 +++ b/test-data/pocket2_vert.pqr Fri Sep 10 08:20:08 2021 +0000 @@ -4,54 +4,42 @@ HEADER algorithm. HEADER HEADER Information about the pocket 2: -HEADER 0 - Pocket Score : 0.0437 -HEADER 1 - Drug Score : 0.0843 -HEADER 2 - Number of V. Vertices : 35 -HEADER 3 - Mean alpha-sphere radius : 4.9417 -HEADER 4 - Mean alpha-sphere SA : 0.5173 -HEADER 5 - Mean B-factor : 0.3317 -HEADER 6 - Hydrophobicity Score : 34.1818 -HEADER 7 - Polarity Score : 4 -HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 557.1453 +HEADER 0 - Pocket Score : 0.6121 +HEADER 1 - Drug Score : 0.0003 +HEADER 2 - Number of V. Vertices : 23 +HEADER 3 - Mean alpha-sphere radius : 1.7590 +HEADER 4 - Mean alpha-sphere SA : 0.3239 +HEADER 5 - Mean B-factor : 0.1741 +HEADER 6 - Hydrophobicity Score : 33.1667 +HEADER 7 - Polarity Score : 3 +HEADER 8 - Volume Score : 3.1667 +HEADER 9 - Real volume (approximation) : 1.6145 HEADER 10 - Charge Score : 0 -HEADER 11 - Local hydrophobic density Score : 15.0000 -HEADER 12 - Number of apolar alpha sphere : 16 -HEADER 13 - Proportion of apolar alpha sphere : 0.4571 -ATOM 1 O STP 2 15.143 -2.441 -4.373 0.00 4.87 -ATOM 2 O STP 2 13.315 -2.689 -5.008 0.00 5.31 -ATOM 3 O STP 2 15.522 -2.882 -5.276 0.00 5.08 -ATOM 4 C STP 2 15.995 -2.955 -4.856 0.00 4.82 -ATOM 5 O STP 2 13.095 -2.490 -4.004 0.00 5.03 -ATOM 6 C STP 2 13.183 -1.721 -5.144 0.00 4.48 -ATOM 7 O STP 2 12.781 -3.134 -5.440 0.00 5.47 -ATOM 8 O STP 2 12.861 -2.571 -3.836 0.00 4.99 -ATOM 9 O STP 2 12.884 -2.675 -2.474 0.00 4.53 -ATOM 10 O STP 2 12.590 -3.183 -5.255 0.00 5.41 -ATOM 11 O STP 2 13.360 -2.540 -2.472 0.00 4.44 -ATOM 12 O STP 2 13.700 -2.356 -3.546 0.00 4.77 -ATOM 13 C STP 2 15.868 -2.633 -3.988 0.00 4.59 -ATOM 14 C STP 2 15.151 -2.431 -4.329 0.00 4.85 -ATOM 15 C STP 2 14.118 -2.694 -7.846 0.00 5.29 -ATOM 16 O STP 2 13.022 -3.130 -6.128 0.00 5.74 -ATOM 17 O STP 2 15.554 -2.894 -5.340 0.00 5.08 -ATOM 18 C STP 2 16.099 -3.003 -5.155 0.00 4.86 -ATOM 19 O STP 2 14.105 -3.171 -6.160 0.00 5.44 -ATOM 20 O STP 2 15.257 -2.955 -5.446 0.00 5.12 -ATOM 21 O STP 2 15.188 -2.969 -5.479 0.00 5.13 -ATOM 22 O STP 2 15.213 -2.988 -5.463 0.00 5.11 -ATOM 23 C STP 2 15.550 -2.204 -8.230 0.00 4.87 -ATOM 24 C STP 2 14.802 -2.746 -7.776 0.00 5.21 -ATOM 25 C STP 2 14.991 -3.351 -8.348 0.00 4.52 -ATOM 26 C STP 2 16.789 -1.762 -7.588 0.00 4.46 -ATOM 27 C STP 2 15.635 -2.200 -8.169 0.00 4.85 -ATOM 28 C STP 2 17.600 -2.165 -6.557 0.00 4.14 -ATOM 29 C STP 2 16.541 -2.876 -5.796 0.00 4.72 -ATOM 30 C STP 2 16.721 -2.043 -6.937 0.00 4.51 -ATOM 31 O STP 2 16.042 -2.737 -6.112 0.00 4.93 -ATOM 32 O STP 2 15.126 -3.117 -7.369 0.00 4.96 -ATOM 33 C STP 2 15.094 -3.059 -7.417 0.00 5.00 -ATOM 34 O STP 2 14.998 -2.901 -7.258 0.00 5.19 -ATOM 35 C STP 2 14.975 -2.857 -7.412 0.00 5.19 +HEADER 11 - Local hydrophobic density Score : 0.0000 +HEADER 12 - Number of apolar alpha sphere : 1 +HEADER 13 - Proportion of apolar alpha sphere : 0.0435 +ATOM 1 O STP 2 17.955 -10.537 -4.347 0.00 1.99 +ATOM 2 O STP 2 17.960 -10.528 -4.354 0.00 1.99 +ATOM 3 O STP 2 19.277 -10.570 -5.672 0.00 1.83 +ATOM 4 O STP 2 19.338 -10.601 -4.559 0.00 2.01 +ATOM 5 C STP 2 19.848 -10.431 -6.443 0.00 1.59 +ATOM 6 O STP 2 19.347 -10.649 -5.895 0.00 1.85 +ATOM 7 O STP 2 18.746 -9.722 -6.457 0.00 1.40 +ATOM 8 O STP 2 19.153 -10.558 -5.862 0.00 1.83 +ATOM 9 O STP 2 17.080 -11.566 -5.016 0.00 1.50 +ATOM 10 O STP 2 17.675 -10.493 -5.103 0.00 1.84 +ATOM 11 O STP 2 17.679 -10.469 -6.073 0.00 1.95 +ATOM 12 O STP 2 17.441 -10.922 -4.644 0.00 1.74 +ATOM 13 O STP 2 17.230 -11.067 -4.458 0.00 1.67 +ATOM 14 O STP 2 17.131 -11.474 -4.929 0.00 1.52 +ATOM 15 O STP 2 19.921 -11.196 -4.236 0.00 2.15 +ATOM 16 O STP 2 17.328 -9.376 -4.902 0.00 1.41 +ATOM 17 O STP 2 17.256 -9.863 -5.605 0.00 1.66 +ATOM 18 O STP 2 17.667 -10.452 -6.086 0.00 1.95 +ATOM 19 O STP 2 17.535 -9.883 -6.475 0.00 1.84 +ATOM 20 O STP 2 17.314 -9.938 -5.917 0.00 1.74 +ATOM 21 O STP 2 17.662 -10.499 -6.098 0.00 1.94 +ATOM 22 O STP 2 16.737 -9.546 -5.775 0.00 1.53 +ATOM 23 O STP 2 16.765 -9.569 -5.773 0.00 1.53 TER END