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*** Bpti ***elNémo ID: 251227075224456254Job options:ID = 251227075224456254 JOBID = Bpti USERID = yhs PRIVAT = 0 NMODES = 5 DQMIN = -40 DQMAX = 40 DQSTEP = 20 DOGRAPHS = on DOPROJMODS = 0 DORMSD = 0 NRBL = 0 CUTOFF = 0 CAONLY = 0 Input data for this run:HEADER Bpti HEADER HYDROLASE INHIBITOR 05-OCT-84 5PTI TITLE STRUCTURE OF BOVINE PANCREATIC TRYPSIN INHIBITOR. RESULTS OF JOINT TITLE 2 NEUTRON AND X-RAY REFINEMENT OF CRYSTAL FORM II COMPND MOL_ID: 1; COMPND 2 MOLECULE: TRYPSIN INHIBITOR; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; SOURCE 3 ORGANISM_COMMON: CATTLE; SOURCE 4 ORGANISM_TAXID: 9913 KEYWDS PROTEINASE INHIBITOR (TRYPSIN), HYDROLASE INHIBITOR EXPDTA X-RAY DIFFRACTION; NEUTRON DIFFRACTION AUTHOR A.WLODAWER,R.HUBER REVDAT 10 30-OCT-24 5PTI 1 REMARK REVDAT 9 24-OCT-18 5PTI 1 HEADER KEYWDS REVDAT 8 27-JUL-11 5PTI 1 REMARK REVDAT 7 13-JUL-11 5PTI 1 VERSN REVDAT 6 24-FEB-09 5PTI 1 VERSN REVDAT 5 15-JAN-90 5PTI 1 JRNL REVDAT 4 16-OCT-87 5PTI 1 HELIX REVDAT 3 16-APR-87 5PTI 1 REMARK REVDAT 2 04-MAR-85 5PTI 1 JRNL REVDAT 1 29-OCT-84 5PTI 0 JRNL AUTH A.WLODAWER,J.WALTER,R.HUBER,L.SJOLIN JRNL TITL STRUCTURE OF BOVINE PANCREATIC TRYPSIN INHIBITOR. RESULTS OF JRNL TITL 2 JOINT NEUTRON AND X-RAY REFINEMENT OF CRYSTAL FORM II JRNL REF J.MOL.BIOL. V. 180 301 1984 JRNL REFN ISSN 0022-2836 JRNL PMID 6210373 JRNL DOI 10.1016/S0022-2836(84)80006-6 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH A.WLODAWER,J.DEISENHOFER,R.HUBER REMARK 1 TITL COMPARISON OF TWO HIGHLY REFINED STRUCTURES OF BOVINE REMARK 1 TITL 2 PANCREATIC TRYPSIN INHIBITOR REMARK 1 REF J.MOL.BIOL. V. 193 145 1987 REMARK 1 REFN ISSN 0022-2836 REMARK 1 REFERENCE 2 REMARK 1 AUTH J.WALTER,R.HUBER REMARK 1 TITL PANCREATIC TRYPSIN INHIBITOR. A NEW CRYSTAL FORM AND ITS REMARK 1 TITL 2 ANALYSIS REMARK 1 REF J.MOL.BIOL. V. 167 911 1983 REMARK 1 REFN ISSN 0022-2836 REMARK 2 REMARK 2 RESOLUTION. 1.00 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.00 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : NULL REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL 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 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 454 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 6 REMARK 3 SOLVENT ATOMS : 63 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : NULL REMARK 3 BOND ANGLES (DEGREES) : NULL REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 5PTI 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_1000179762. 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 : 1 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 230 REMARK 230 EXPERIMENTAL DETAILS REMARK 230 EXPERIMENT TYPE : NEUTRON DIFFRACTION REMARK 230 DATE OF DATA COLLECTION : NULL REMARK 230 TEMPERATURE (KELVIN) : NULL REMARK 230 PH : NULL REMARK 230 NUMBER OF CRYSTALS USED : 1 REMARK 230 REMARK 230 NEUTRON SOURCE : NULL REMARK 230 BEAMLINE : NULL REMARK 230 WAVELENGTH OR RANGE (A) : NULL REMARK 230 MONOCHROMATOR : NULL REMARK 230 OPTICS : NULL REMARK 230 REMARK 230 DETECTOR TYPE : NULL REMARK 230 DETECTOR MANUFACTURER : NULL REMARK 230 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 230 DATA SCALING SOFTWARE : NULL REMARK 230 REMARK 230 NUMBER OF UNIQUE REFLECTIONS : NULL REMARK 230 RESOLUTION RANGE HIGH (A) : NULL REMARK 230 RESOLUTION RANGE LOW (A) : NULL REMARK 230 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 230 REMARK 230 OVERALL. REMARK 230 COMPLETENESS FOR RANGE (%) : NULL REMARK 230 DATA REDUNDANCY : NULL REMARK 230 R MERGE (I) : NULL REMARK 230 R SYM (I) : NULL REMARK 230 FOR THE DATA SET : NULL REMARK 230 REMARK 230 IN THE HIGHEST RESOLUTION SHELL. REMARK 230 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 230 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 230 COMPLETENESS FOR SHELL (%) : NULL REMARK 230 DATA REDUNDANCY IN SHELL : NULL REMARK 230 R MERGE FOR SHELL (I) : NULL REMARK 230 R SYM FOR SHELL (I) : NULL REMARK 230 FOR SHELL : NULL REMARK 230 REMARK 230 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 230 SOFTWARE USED : NULL REMARK 230 STARTING MODEL: NULL REMARK 230 REMARK 230 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 35.87 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.92 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: NULL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X+1/2,-Y,Z+1/2 REMARK 290 3555 -X,Y+1/2,-Z+1/2 REMARK 290 4555 X+1/2,-Y+1/2,-Z 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 -1.000000 0.000000 0.000000 37.05000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 14.45000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 11.70000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 14.45000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 37.05000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 11.70000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 O GLY A 28 D1 DOD A 126 1.54 REMARK 500 O ALA A 25 D2 DOD A 119 1.54 REMARK 500 REMARK 500 REMARK: NULL 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 D THR A 32 HB3 ALA A 58 2565 1.26 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ASP A 3 CB - CA - C ANGL. DEV. = 16.9 DEGREES REMARK 500 ASP A 3 OD1 - CG - OD2 ANGL. DEV. = -11.7 DEGREES REMARK 500 ASP A 3 CB - CG - OD2 ANGL. DEV. = 10.4 DEGREES REMARK 500 GLU A 7 OE1 - CD - OE2 ANGL. DEV. = 8.2 DEGREES REMARK 500 GLU A 7 OE1 - CD - OE2 ANGL. DEV. = -33.0 DEGREES REMARK 500 TYR A 10 CB - CG - CD1 ANGL. DEV. = -3.8 DEGREES REMARK 500 CYS A 14 CB - CA - C ANGL. DEV. = 7.4 DEGREES REMARK 500 ARG A 17 CD - NE - CZ ANGL. DEV. = 29.6 DEGREES REMARK 500 ARG A 17 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES REMARK 500 TYR A 23 CZ - CE2 - CD2 ANGL. DEV. = -5.5 DEGREES REMARK 500 PHE A 45 CB - CG - CD2 ANGL. DEV. = -4.4 DEGREES REMARK 500 GLU A 49 CB - CG - CD ANGL. DEV. = 16.5 DEGREES REMARK 500 GLU A 49 OE1 - CD - OE2 ANGL. DEV. = -28.5 DEGREES REMARK 500 GLU A 49 CG - CD - OE1 ANGL. DEV. = 20.9 DEGREES REMARK 500 ASP A 50 CB - CA - C ANGL. DEV. = -15.5 DEGREES REMARK 500 ASP A 50 OD1 - CG - OD2 ANGL. DEV. = 21.9 DEGREES REMARK 500 ASP A 50 CB - CG - OD1 ANGL. DEV. = -10.5 DEGREES REMARK 500 ASP A 50 CB - CG - OD2 ANGL. DEV. = -11.3 DEGREES REMARK 500 GLY A 57 C - N - CA ANGL. DEV. = 14.5 DEGREES REMARK 500 ALA A 58 CB - CA - C ANGL. DEV. = 19.3 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 GLU A 7 0.17 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 600 REMARK 600 HETEROGEN REMARK 600 REMARK 600 HETATM UNX 324 IS PROBABLY A POTASSIUM ION IN A PARTIALLY OCCUPIED REMARK 600 SITE. REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 70 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE UNX A 324 DBREF 5PTI A 1 58 UNP P00974 BPT1_BOVIN 36 93 SEQRES 1 A 58 ARG PRO ASP PHE CYS LEU GLU PRO PRO TYR THR GLY PRO SEQRES 2 A 58 CYS LYS ALA ARG ILE ILE ARG TYR PHE TYR ASN ALA LYS SEQRES 3 A 58 ALA GLY LEU CYS GLN THR PHE VAL TYR GLY GLY CYS ARG SEQRES 4 A 58 ALA LYS ARG ASN ASN PHE LYS SER ALA GLU ASP CYS MET SEQRES 5 A 58 ARG THR CYS GLY GLY ALA HET PO4 A 70 5 HET UNX A 324 1 HETNAM PO4 PHOSPHATE ION HETNAM UNX UNKNOWN ATOM OR ION FORMUL 2 PO4 O4 P 3- FORMUL 3 UNX X FORMUL 4 DOD *63(D2 O) HELIX 1 H1 PRO A 2 GLU A 7 5ALL DONORS,ACCEPTORS INCLUDED 6 HELIX 2 H2 SER A 47 GLY A 56 1ALL DONORS,ACCEPTORS INCLUDED 10 SHEET 1 S1 3 LEU A 29 TYR A 35 0 SHEET 2 S1 3 ILE A 18 ASN A 24 -1 N ILE A 18 O TYR A 35 SHEET 3 S1 3 PHE A 45 PHE A 45 -1 N PHE A 45 O TYR A 21 SSBOND 1 CYS A 5 CYS A 55 1555 1555 2.04 SSBOND 2 CYS A 14 CYS A 38 1555 1555 2.03 SSBOND 3 CYS A 30 CYS A 51 1555 1555 2.02 SITE 1 AC1 5 ARG A 20 TYR A 35 LYS A 41 DOD A 140 SITE 2 AC1 5 DOD A 157 SITE 1 AC2 3 TYR A 23 CYS A 30 MET A 52 CRYST1 74.100 23.400 28.900 90.00 90.00 90.00 P 21 21 21 4 ORIGX1 0.013495 0.000000 0.000000 0.00000 ORIGX2 0.000000 0.042735 0.000000 0.00000 ORIGX3 0.000000 0.000000 0.034602 0.00000 SCALE1 0.013495 0.000000 0.000000 0.00000 SCALE2 0.000000 0.042735 0.000000 0.00000 SCALE3 0.000000 0.000000 0.034602 0.00000 ATOM 1 N ARG A 1 32.231 15.281 -13.143 1.00 28.28 N ATOM 2 CA ARG A 1 32.184 14.697 -11.772 1.00 27.90 C ATOM 3 C ARG A 1 33.438 13.890 -11.387 1.00 24.90 C ATOM 4 O ARG A 1 34.102 13.070 -12.066 1.00 24.44 O ATOM 5 CB ARG A 1 30.797 14.065 -11.625 1.00 27.88 C ATOM 6 CG ARG A 1 30.976 12.589 -11.819 1.00 29.61 C ATOM 7 CD ARG A 1 29.608 12.016 -11.694 1.00 31.91 C ATOM 8 NE ARG A 1 28.942 12.335 -12.945 1.00 33.51 N ATOM 9 CZ ARG A 1 27.670 12.696 -13.050 1.00 34.29 C ATOM 10 NH1 ARG A 1 26.901 12.777 -11.999 1.00 34.48 N ATOM 11 NH2 ARG A 1 27.161 12.963 -14.255 1.00 35.44 N ATOM 12 D1 ARG A 1 32.983 14.824 -13.703 1.00 27.71 D ATOM 13 D2 ARG A 1 31.275 15.112 -13.535 1.00 28.50 D ATOM 14 D3 ARG A 1 32.174 16.346 -13.050 1.00 28.23 D ATOM 15 HA ARG A 1 32.192 15.563 -11.115 1.00 26.97 H ATOM 16 HB2 ARG A 1 30.392 14.428 -10.697 1.00 28.71 H ATOM 17 HB3 ARG A 1 30.182 14.438 -12.437 1.00 28.97 H ATOM 18 HG2 ARG A 1 31.369 12.359 -12.800 1.00 29.44 H ATOM 19 HG3 ARG A 1 31.591 12.143 -11.105 1.00 29.52 H ATOM 20 HD2 ARG A 1 29.656 10.965 -11.482 1.00 31.41 H ATOM 21 HD3 ARG A 1 29.218 12.381 -10.794 1.00 31.29 H ATOM 22 DE ARG A 1 29.457 12.292 -13.843 1.00 34.62 D ATOM 23 DH11 ARG A 1 25.930 13.038 -12.118 1.00 34.80 D ATOM 24 DH12 ARG A 1 27.324 12.549 -11.100 1.00 34.71 D ATOM 25 DH21 ARG A 1 27.786 12.886 -15.076 1.00 33.93 D ATOM 26 DH22 ARG A 1 26.154 13.214 -14.269 1.00 34.53 D ATOM 27 N PRO A 2 33.738 14.173 -10.126 1.00 22.41 N ATOM 28 CA PRO A 2 34.897 13.603 -9.390 1.00 19.52 C ATOM 29 C PRO A 2 34.652 12.135 -9.374 1.00 17.70 C ATOM 30 O PRO A 2 33.583 11.537 -9.255 1.00 16.41 O ATOM 31 CB PRO A 2 34.826 14.292 -8.056 1.00 21.00 C ATOM 32 CG PRO A 2 33.927 15.515 -8.135 1.00 20.91 C ATOM 33 CD PRO A 2 32.967 15.143 -9.243 1.00 22.49 C ATOM 34 HA PRO A 2 35.676 14.152 -9.928 1.00 20.45 H ATOM 35 HB2 PRO A 2 34.431 13.672 -7.369 1.00 19.62 H ATOM 36 HB3 PRO A 2 35.763 14.517 -7.635 1.00 20.71 H ATOM 37 HG2 PRO A 2 33.695 15.873 -7.330 1.00 21.92 H ATOM 38 HG3 PRO A 2 34.491 16.303 -8.682 1.00 21.93 H ATOM 39 HD2 PRO A 2 32.028 14.742 -9.058 1.00 22.01 H ATOM 40 HD3 PRO A 2 32.880 16.031 -9.875 1.00 22.06 H ATOM 41 N ASP A 3 35.790 11.466 -9.466 1.00 16.15 N ATOM 42 CA ASP A 3 35.837 10.014 -9.507 1.00 17.15 C ATOM 43 C ASP A 3 35.296 9.402 -8.236 1.00 13.33 C ATOM 44 O ASP A 3 34.812 8.288 -8.260 1.00 12.36 O ATOM 45 CB ASP A 3 37.124 9.634 -10.244 1.00 24.92 C ATOM 46 CG ASP A 3 36.968 9.957 -11.773 1.00 31.50 C ATOM 47 OD1 ASP A 3 37.083 11.141 -12.174 1.00 35.71 O ATOM 48 OD2 ASP A 3 36.712 9.158 -12.735 1.00 35.43 O ATOM 49 D ASP A 3 36.688 11.887 -9.571 1.00 17.62 D ATOM 50 HA ASP A 3 35.144 9.745 -10.321 1.00 17.24 H ATOM 51 HB2 ASP A 3 37.980 10.245 -10.070 1.00 24.71 H ATOM 52 HB3 ASP A 3 37.455 8.626 -10.132 1.00 24.82 H ATOM 53 N PHE A 4 35.466 10.210 -7.174 1.00 12.38 N ATOM 54 CA PHE A 4 34.975 9.704 -5.855 1.00 13.61 C ATOM 55 C PHE A 4 33.438 9.514 -5.843 1.00 13.10 C ATOM 56 O PHE A 4 32.937 8.733 -5.020 1.00 13.82 O ATOM 57 CB PHE A 4 35.435 10.423 -4.613 1.00 12.65 C ATOM 58 CG PHE A 4 34.960 11.819 -4.512 1.00 12.81 C ATOM 59 CD1 PHE A 4 33.708 12.036 -3.946 1.00 12.38 C ATOM 60 CD2 PHE A 4 35.717 12.897 -4.923 1.00 13.29 C ATOM 61 CE1 PHE A 4 33.249 13.321 -3.826 1.00 14.62 C ATOM 62 CE2 PHE A 4 35.276 14.180 -4.764 1.00 14.01 C ATOM 63 CZ PHE A 4 33.998 14.423 -4.229 1.00 13.69 C ATOM 64 D PHE A 4 35.855 11.106 -7.148 1.00 12.61 D ATOM 65 HA PHE A 4 35.473 8.781 -5.789 1.00 13.11 H ATOM 66 HB2 PHE A 4 34.977 9.863 -3.723 1.00 13.10 H ATOM 67 HB3 PHE A 4 36.455 10.163 -4.400 1.00 13.31 H ATOM 68 HD1 PHE A 4 33.150 11.213 -3.635 1.00 13.03 H ATOM 69 HD2 PHE A 4 36.680 12.699 -5.370 1.00 12.63 H ATOM 70 HE1 PHE A 4 32.321 13.499 -3.366 1.00 13.29 H ATOM 71 HE2 PHE A 4 35.758 15.036 -5.065 1.00 13.88 H ATOM 72 HZ PHE A 4 33.588 15.411 -4.093 1.00 14.46 H ATOM 73 N CYS A 5 32.757 10.236 -6.732 1.00 12.49 N ATOM 74 CA CYS A 5 31.286 10.029 -6.794 1.00 10.18 C ATOM 75 C CYS A 5 30.864 8.652 -7.254 1.00 10.29 C ATOM 76 O CYS A 5 29.690 8.279 -7.116 1.00 10.73 O ATOM 77 CB CYS A 5 30.794 11.065 -7.789 1.00 10.74 C ATOM 78 SG CYS A 5 31.075 12.797 -7.325 1.00 12.66 S ATOM 79 D CYS A 5 33.206 10.888 -7.363 1.00 12.80 D ATOM 80 HA CYS A 5 30.964 10.266 -5.800 1.00 10.82 H ATOM 81 HB2 CYS A 5 31.501 10.869 -8.603 1.00 11.04 H ATOM 82 HB3 CYS A 5 29.793 10.892 -8.171 1.00 10.88 H ATOM 83 N LEU A 6 31.740 7.909 -7.843 1.00 10.75 N ATOM 84 CA LEU A 6 31.467 6.583 -8.351 1.00 12.75 C ATOM 85 C LEU A 6 31.799 5.589 -7.246 1.00 13.85 C ATOM 86 O LEU A 6 31.435 4.425 -7.543 1.00 15.33 O ATOM 87 CB LEU A 6 32.345 6.258 -9.563 1.00 14.73 C ATOM 88 CG LEU A 6 32.299 7.212 -10.787 1.00 16.78 C ATOM 89 CD1 LEU A 6 33.160 6.693 -11.917 1.00 17.42 C ATOM 90 CD2 LEU A 6 30.881 7.341 -11.280 1.00 16.88 C ATOM 91 D LEU A 6 32.679 8.218 -7.970 1.00 11.34 D ATOM 92 HA LEU A 6 30.422 6.406 -8.558 1.00 13.62 H ATOM 93 HB2 LEU A 6 33.392 6.256 -9.245 1.00 14.22 H ATOM 94 HB3 LEU A 6 32.141 5.230 -9.918 1.00 14.86 H ATOM 95 HG LEU A 6 32.550 8.192 -10.401 1.00 16.74 H ATOM 96 HD11 LEU A 6 34.189 6.620 -11.585 1.00 17.89 H ATOM 97 HD12 LEU A 6 32.719 5.718 -12.170 1.00 17.82 H ATOM 98 HD13 LEU A 6 33.064 7.391 -12.752 1.00 17.88 H ATOM 99 HD21 LEU A 6 30.328 6.553 -10.667 1.00 16.77 H ATOM 100 HD22 LEU A 6 30.078 8.051 -11.126 1.00 17.21 H ATOM 101 HD23 LEU A 6 30.861 7.064 -12.332 1.00 16.98 H ATOM 102 N GLU A 7 32.397 5.971 -6.128 1.00 12.79 N ATOM 103 CA GLU A 7 32.663 4.924 -5.112 1.00 15.64 C ATOM 104 C GLU A 7 31.435 4.576 -4.301 1.00 12.90 C ATOM 105 O GLU A 7 30.565 5.427 -4.120 1.00 12.97 O ATOM 106 CB AGLU A 7 33.865 5.265 -4.204 0.70 17.43 C ATOM 107 CB BGLU A 7 34.000 4.971 -4.371 0.30 15.43 C ATOM 108 CG AGLU A 7 34.117 6.694 -3.781 0.70 19.72 C ATOM 109 CG BGLU A 7 35.189 5.031 -5.331 0.30 15.96 C ATOM 110 CD AGLU A 7 34.935 7.120 -2.561 0.70 20.46 C ATOM 111 CD BGLU A 7 35.814 3.742 -5.819 0.30 16.40 C ATOM 112 OE1AGLU A 7 36.104 6.753 -2.502 0.70 22.37 O ATOM 113 OE1BGLU A 7 35.348 2.965 -6.631 0.30 16.49 O ATOM 114 OE2AGLU A 7 34.267 7.823 -1.815 0.70 18.99 O ATOM 115 OE2BGLU A 7 35.846 2.854 -4.979 0.30 16.88 O ATOM 116 D GLU A 7 32.631 6.879 -5.916 1.00 13.33 D ATOM 117 HA GLU A 7 32.837 4.055 -5.770 1.00 14.63 H ATOM 118 HB2AGLU A 7 33.913 4.637 -3.325 0.70 18.60 H ATOM 119 HB2BGLU A 7 34.007 5.833 -3.693 0.30 15.91 H ATOM 120 HB3AGLU A 7 34.757 4.929 -4.809 0.70 17.98 H ATOM 121 HB3BGLU A 7 34.147 4.095 -3.748 0.30 15.98 H ATOM 122 HG2AGLU A 7 34.689 7.248 -4.538 0.70 19.95 H ATOM 123 HG2BGLU A 7 34.911 5.551 -6.241 0.30 15.98 H ATOM 124 HG3AGLU A 7 33.221 7.296 -3.671 0.70 19.64 H ATOM 125 HG3BGLU A 7 35.976 5.605 -4.862 0.30 16.05 H ATOM 126 N PRO A 8 31.351 3.333 -3.911 1.00 13.23 N ATOM 127 CA PRO A 8 30.224 2.852 -3.086 1.00 13.50 C ATOM 128 C PRO A 8 30.334 3.516 -1.707 1.00 12.26 C ATOM 129 O PRO A 8 31.391 3.997 -1.293 1.00 11.77 O ATOM 130 CB PRO A 8 30.283 1.334 -2.995 1.00 15.10 C ATOM 131 CG PRO A 8 31.757 1.097 -3.199 1.00 16.05 C ATOM 132 CD PRO A 8 32.313 2.218 -4.085 1.00 15.37 C ATOM 133 HA PRO A 8 29.270 3.086 -3.515 1.00 13.91 H ATOM 134 HB2 PRO A 8 29.909 0.979 -2.059 1.00 15.27 H ATOM 135 HB3 PRO A 8 29.773 0.877 -3.721 1.00 15.88 H ATOM 136 HG2 PRO A 8 32.262 1.339 -2.263 1.00 15.42 H ATOM 137 HG3 PRO A 8 31.885 0.245 -3.473 1.00 15.73 H ATOM 138 HD2 PRO A 8 33.271 2.433 -3.655 1.00 14.70 H ATOM 139 HD3 PRO A 8 32.442 2.084 -5.129 1.00 13.81 H ATOM 140 N PRO A 9 29.200 3.631 -1.017 1.00 11.39 N ATOM 141 CA PRO A 9 29.160 4.238 0.321 1.00 11.12 C ATOM 142 C PRO A 9 29.993 3.377 1.274 1.00 10.17 C ATOM 143 O PRO A 9 30.074 2.152 1.156 1.00 12.88 O ATOM 144 CB PRO A 9 27.687 4.418 0.604 1.00 11.43 C ATOM 145 CG PRO A 9 27.075 3.186 -0.051 1.00 12.21 C ATOM 146 CD PRO A 9 27.842 3.087 -1.403 1.00 11.84 C ATOM 147 HA PRO A 9 29.948 4.895 0.524 1.00 11.67 H ATOM 148 HB2 PRO A 9 27.561 4.500 1.669 1.00 11.73 H ATOM 149 HB3 PRO A 9 27.101 5.216 0.385 1.00 11.99 H ATOM 150 HG2 PRO A 9 27.438 2.371 0.555 1.00 12.56 H ATOM 151 HG3 PRO A 9 26.185 3.227 -0.191 1.00 12.62 H ATOM 152 HD2 PRO A 9 28.020 2.060 -1.684 1.00 12.42 H ATOM 153 HD3 PRO A 9 27.381 3.649 -2.145 1.00 12.15 H ATOM 154 N TYR A 10 30.651 4.022 2.200 1.00 9.53 N ATOM 155 CA TYR A 10 31.512 3.320 3.156 1.00 10.73 C ATOM 156 C TYR A 10 31.044 3.577 4.617 1.00 9.35 C ATOM 157 O TYR A 10 31.146 4.687 5.117 1.00 9.61 O ATOM 158 CB TYR A 10 32.937 3.888 2.901 1.00 12.55 C ATOM 159 CG TYR A 10 33.970 3.270 3.808 1.00 14.36 C ATOM 160 CD1 TYR A 10 34.254 1.932 3.622 1.00 16.08 C ATOM 161 CD2 TYR A 10 34.619 4.002 4.797 1.00 14.93 C ATOM 162 CE1 TYR A 10 35.226 1.305 4.406 1.00 16.73 C ATOM 163 CE2 TYR A 10 35.621 3.422 5.573 1.00 15.90 C ATOM 164 CZ TYR A 10 35.896 2.071 5.383 1.00 17.33 C ATOM 165 OH TYR A 10 36.861 1.438 6.195 1.00 19.17 O ATOM 166 D TYR A 10 30.552 5.011 2.208 1.00 11.16 D ATOM 167 HA TYR A 10 31.496 2.274 3.038 1.00 9.89 H ATOM 168 HB2 TYR A 10 33.209 3.682 1.839 1.00 12.54 H ATOM 169 HB3 TYR A 10 32.886 4.980 2.956 1.00 13.38 H ATOM 170 HD1 TYR A 10 33.815 1.318 2.852 1.00 15.57 H ATOM 171 HD2 TYR A 10 34.400 5.053 4.955 1.00 15.82 H ATOM 172 HE1 TYR A 10 35.521 0.270 4.282 1.00 17.01 H ATOM 173 HE2 TYR A 10 36.108 3.926 6.391 1.00 16.44 H ATOM 174 DH TYR A 10 37.454 0.912 5.573 1.00 18.49 D ATOM 175 N THR A 11 30.520 2.576 5.235 1.00 10.38 N ATOM 176 CA THR A 11 30.045 2.720 6.641 1.00 12.46 C ATOM 177 C THR A 11 31.223 2.838 7.584 1.00 11.29 C ATOM 178 O THR A 11 31.192 3.641 8.497 1.00 11.82 O ATOM 179 CB THR A 11 29.228 1.496 7.037 1.00 13.67 C ATOM 180 OG1 THR A 11 28.069 1.656 6.232 1.00 15.23 O ATOM 181 CG2 THR A 11 28.852 1.446 8.517 1.00 14.27 C ATOM 182 D THR A 11 30.436 1.643 4.870 1.00 10.49 D ATOM 183 HA THR A 11 29.423 3.601 6.562 1.00 11.61 H ATOM 184 HB THR A 11 29.870 0.631 6.788 1.00 14.33 H ATOM 185 DG1 THR A 11 27.430 2.351 6.648 1.00 13.46 D ATOM 186 HG21 THR A 11 28.326 2.341 8.826 1.00 14.24 H ATOM 187 HG22 THR A 11 28.145 0.662 8.885 1.00 14.01 H ATOM 188 HG23 THR A 11 29.753 1.305 9.111 1.00 14.17 H ATOM 189 N GLY A 12 32.251 2.091 7.350 1.00 12.43 N ATOM 190 CA GLY A 12 33.523 2.128 8.130 1.00 13.15 C ATOM 191 C GLY A 12 33.399 1.159 9.309 1.00 12.80 C ATOM 192 O GLY A 12 32.437 0.461 9.511 1.00 12.30 O ATOM 193 D GLY A 12 32.396 1.396 6.648 1.00 13.32 D ATOM 194 HA2 GLY A 12 34.329 1.947 7.445 1.00 12.98 H ATOM 195 HA3 GLY A 12 33.702 3.161 8.474 1.00 12.73 H ATOM 196 N PRO A 13 34.502 1.082 10.072 1.00 14.49 N ATOM 197 CA PRO A 13 34.519 0.168 11.227 1.00 13.95 C ATOM 198 C PRO A 13 33.916 0.539 12.596 1.00 13.29 C ATOM 199 O PRO A 13 33.930 -0.237 13.544 1.00 14.10 O ATOM 200 CB PRO A 13 36.012 -0.082 11.370 1.00 13.23 C ATOM 201 CG PRO A 13 36.631 1.239 10.992 1.00 14.60 C ATOM 202 CD PRO A 13 35.765 1.879 9.928 1.00 13.98 C ATOM 203 HA PRO A 13 33.847 -0.643 11.074 1.00 14.35 H ATOM 204 HB2 PRO A 13 36.119 -0.140 12.472 1.00 14.34 H ATOM 205 HB3 PRO A 13 36.450 -0.937 11.151 1.00 15.01 H ATOM 206 HG2 PRO A 13 36.465 1.829 11.916 1.00 14.42 H ATOM 207 HG3 PRO A 13 37.553 1.200 10.948 1.00 14.14 H ATOM 208 HD2 PRO A 13 35.329 2.839 10.245 1.00 15.29 H ATOM 209 HD3 PRO A 13 36.248 1.923 9.001 1.00 14.83 H ATOM 210 N CYS A 14 33.434 1.727 12.750 1.00 12.13 N ATOM 211 CA CYS A 14 32.817 2.337 13.956 1.00 13.10 C ATOM 212 C CYS A 14 31.326 1.931 13.983 1.00 14.28 C ATOM 213 O CYS A 14 30.770 1.555 12.956 1.00 14.31 O ATOM 214 CB CYS A 14 33.176 3.792 14.087 1.00 11.97 C ATOM 215 SG CYS A 14 34.877 4.044 14.560 1.00 12.63 S ATOM 216 D CYS A 14 33.427 2.362 11.996 1.00 13.25 D ATOM 217 HA CYS A 14 33.224 1.848 14.827 1.00 13.16 H ATOM 218 HB2 CYS A 14 33.021 4.260 13.114 1.00 13.49 H ATOM 219 HB3 CYS A 14 32.555 4.350 14.792 1.00 13.18 H ATOM 220 N LYS A 15 30.797 1.938 15.212 1.00 15.59 N ATOM 221 CA LYS A 15 29.455 1.371 15.454 1.00 16.40 C ATOM 222 C LYS A 15 28.360 2.334 15.735 1.00 14.53 C ATOM 223 O LYS A 15 27.329 1.956 16.299 1.00 16.12 O ATOM 224 CB LYS A 15 29.669 0.354 16.551 1.00 20.41 C ATOM 225 CG LYS A 15 30.972 -0.476 16.541 1.00 23.07 C ATOM 226 CD LYS A 15 30.959 -1.503 15.478 1.00 26.62 C ATOM 227 CE LYS A 15 32.296 -2.170 15.136 1.00 30.12 C ATOM 228 NZ LYS A 15 31.836 -3.309 14.215 1.00 33.66 N ATOM 229 D LYS A 15 31.295 2.148 16.031 1.00 14.44 D ATOM 230 HA LYS A 15 29.255 0.802 14.539 1.00 16.86 H ATOM 231 HB2 LYS A 15 29.799 0.904 17.523 1.00 20.00 H ATOM 232 HB3 LYS A 15 28.831 -0.272 16.908 1.00 19.65 H ATOM 233 HG2 LYS A 15 31.824 0.190 16.751 1.00 23.69 H ATOM 234 HG3 LYS A 15 30.934 -0.947 17.555 1.00 23.35 H ATOM 235 HD2 LYS A 15 30.314 -2.379 15.590 1.00 26.65 H ATOM 236 HD3 LYS A 15 30.655 -1.058 14.485 1.00 26.43 H ATOM 237 HE2 LYS A 15 32.766 -1.611 14.351 1.00 30.52 H ATOM 238 HE3 LYS A 15 32.769 -2.717 15.928 1.00 30.42 H ATOM 239 DZ1 LYS A 15 31.352 -2.960 13.354 1.00 32.81 D ATOM 240 DZ2 LYS A 15 32.722 -3.881 14.018 1.00 33.31 D ATOM 241 DZ3 LYS A 15 31.212 -4.018 14.678 1.00 32.78 D ATOM 242 N ALA A 16 28.538 3.555 15.339 1.00 12.01 N ATOM 243 CA ALA A 16 27.519 4.598 15.454 1.00 12.90 C ATOM 244 C ALA A 16 26.498 4.287 14.310 1.00 12.51 C ATOM 245 O ALA A 16 26.836 3.476 13.402 1.00 13.19 O ATOM 246 CB ALA A 16 27.988 6.045 15.277 1.00 11.07 C ATOM 247 D ALA A 16 29.382 3.725 14.844 1.00 15.12 D ATOM 248 HA ALA A 16 27.005 4.610 16.375 1.00 11.30 H ATOM 249 HB1 ALA A 16 28.805 6.350 15.920 1.00 12.51 H ATOM 250 HB2 ALA A 16 28.517 6.226 14.332 1.00 12.25 H ATOM 251 HB3 ALA A 16 27.104 6.681 15.367 1.00 12.27 H ATOM 252 N ARG A 17 25.365 4.924 14.324 1.00 12.27 N ATOM 253 CA ARG A 17 24.373 4.865 13.248 1.00 13.57 C ATOM 254 C ARG A 17 24.031 6.307 12.896 1.00 11.67 C ATOM 255 O ARG A 17 23.100 6.914 13.431 1.00 13.64 O ATOM 256 CB ARG A 17 23.121 4.138 13.566 1.00 15.95 C ATOM 257 CG ARG A 17 23.529 2.682 13.790 1.00 21.32 C ATOM 258 CD ARG A 17 22.243 2.045 14.156 1.00 25.64 C ATOM 259 NE ARG A 17 21.702 1.586 12.894 1.00 32.90 N ATOM 260 CZ ARG A 17 20.864 1.665 11.854 1.00 35.77 C ATOM 261 NH1 ARG A 17 19.924 2.628 11.721 1.00 36.79 N ATOM 262 NH2 ARG A 17 20.970 0.717 10.868 1.00 36.81 N ATOM 263 D ARG A 17 25.215 5.619 15.055 1.00 13.85 D ATOM 264 HA ARG A 17 24.803 4.465 12.336 1.00 12.52 H ATOM 265 HB2 ARG A 17 22.566 4.456 14.456 1.00 17.10 H ATOM 266 HB3 ARG A 17 22.446 4.306 12.740 1.00 17.01 H ATOM 267 HG2 ARG A 17 24.096 2.201 13.028 1.00 20.76 H ATOM 268 HG3 ARG A 17 24.162 2.597 14.652 1.00 20.12 H ATOM 269 HD2 ARG A 17 22.509 1.196 14.762 1.00 27.02 H ATOM 270 HD3 ARG A 17 21.617 2.668 14.729 1.00 26.69 H ATOM 271 DE ARG A 17 22.338 0.732 12.765 1.00 34.58 D ATOM 272 DH11 ARG A 17 19.809 3.376 12.418 1.00 35.94 D ATOM 273 DH12 ARG A 17 19.300 2.647 10.901 1.00 35.75 D ATOM 274 DH21 ARG A 17 21.641 -0.055 10.942 1.00 35.56 D ATOM 275 DH22 ARG A 17 20.319 0.741 10.088 1.00 35.91 D ATOM 276 N ILE A 18 24.783 6.955 12.017 1.00 10.78 N ATOM 277 CA ILE A 18 24.709 8.341 11.537 1.00 10.61 C ATOM 278 C ILE A 18 24.204 8.278 10.079 1.00 10.94 C ATOM 279 O ILE A 18 24.876 7.679 9.249 1.00 10.62 O ATOM 280 CB ILE A 18 26.042 9.082 11.623 1.00 11.97 C ATOM 281 CG1 ILE A 18 26.652 9.020 13.051 1.00 13.12 C ATOM 282 CG2 ILE A 18 25.974 10.525 11.176 1.00 10.95 C ATOM 283 CD1 ILE A 18 28.148 9.276 13.084 1.00 13.42 C ATOM 284 H ILE A 18 25.549 6.401 11.624 1.00 11.76 H ATOM 285 HA ILE A 18 24.000 8.847 12.188 1.00 11.05 H ATOM 286 HB ILE A 18 26.865 8.594 11.118 1.00 11.50 H ATOM 287 HG12 ILE A 18 25.954 9.414 13.777 1.00 13.26 H ATOM 288 HG13 ILE A 18 26.548 7.951 13.380 1.00 13.89 H ATOM 289 HG21 ILE A 18 25.331 10.602 10.286 1.00 11.59 H ATOM 290 HG22 ILE A 18 25.493 11.179 11.921 1.00 12.37 H ATOM 291 HG23 ILE A 18 26.964 10.890 10.940 1.00 12.46 H ATOM 292 HD11 ILE A 18 28.535 10.191 12.656 1.00 14.38 H ATOM 293 HD12 ILE A 18 28.455 8.952 14.098 1.00 13.86 H ATOM 294 HD13 ILE A 18 28.699 8.514 12.441 1.00 13.73 H ATOM 295 N ILE A 19 23.050 8.866 9.854 1.00 10.63 N ATOM 296 CA ILE A 19 22.472 8.852 8.467 1.00 11.65 C ATOM 297 C ILE A 19 23.093 9.970 7.681 1.00 10.38 C ATOM 298 O ILE A 19 23.078 11.156 8.055 1.00 12.22 O ATOM 299 CB ILE A 19 20.954 9.049 8.496 1.00 13.30 C ATOM 300 CG1 ILE A 19 20.478 7.843 9.308 1.00 15.24 C ATOM 301 CG2 ILE A 19 20.383 9.074 7.118 1.00 13.64 C ATOM 302 CD1 ILE A 19 21.047 6.435 9.116 1.00 16.83 C ATOM 303 D ILE A 19 22.527 9.412 10.455 1.00 10.47 D ATOM 304 HA ILE A 19 22.918 7.937 8.132 1.00 10.97 H ATOM 305 HB ILE A 19 20.852 10.028 8.952 1.00 14.17 H ATOM 306 HG12 ILE A 19 20.631 8.038 10.370 1.00 15.45 H ATOM 307 HG13 ILE A 19 19.392 7.700 9.202 1.00 15.29 H ATOM 308 HG21 ILE A 19 20.776 8.130 6.682 1.00 13.57 H ATOM 309 HG22 ILE A 19 19.302 8.957 7.044 1.00 13.63 H ATOM 310 HG23 ILE A 19 20.641 9.847 6.406 1.00 14.10 H ATOM 311 HD11 ILE A 19 22.105 6.190 9.208 1.00 15.89 H ATOM 312 HD12 ILE A 19 20.411 5.657 9.580 1.00 16.70 H ATOM 313 HD13 ILE A 19 20.856 6.216 8.025 1.00 15.33 H ATOM 314 N ARG A 20 23.726 9.516 6.564 1.00 10.55 N ATOM 315 CA ARG A 20 24.442 10.455 5.670 1.00 10.78 C ATOM 316 C ARG A 20 23.927 10.184 4.206 1.00 9.27 C ATOM 317 O ARG A 20 23.300 9.191 3.965 1.00 10.69 O ATOM 318 CB ARG A 20 25.962 10.178 5.691 1.00 9.44 C ATOM 319 CG ARG A 20 26.624 10.625 7.025 1.00 10.78 C ATOM 320 CD ARG A 20 26.683 12.084 7.147 1.00 12.14 C ATOM 321 NE ARG A 20 27.301 12.496 8.436 1.00 13.47 N ATOM 322 CZ ARG A 20 28.569 12.515 8.793 1.00 14.63 C ATOM 323 NH1 ARG A 20 29.528 12.120 7.954 1.00 14.38 N ATOM 324 NH2 ARG A 20 28.880 12.930 10.036 1.00 15.39 N ATOM 325 H ARG A 20 23.787 8.592 6.237 1.00 11.60 H ATOM 326 HA ARG A 20 24.058 11.425 5.818 1.00 9.96 H ATOM 327 HB2 ARG A 20 25.997 9.096 5.514 1.00 11.42 H ATOM 328 HB3 ARG A 20 26.473 10.556 4.823 1.00 11.61 H ATOM 329 HG2 ARG A 20 26.061 10.144 7.831 1.00 10.85 H ATOM 330 HG3 ARG A 20 27.535 10.103 7.169 1.00 11.31 H ATOM 331 HD2 ARG A 20 27.287 12.570 6.390 1.00 12.19 H ATOM 332 HD3 ARG A 20 25.902 12.789 7.042 1.00 11.77 H ATOM 333 DE ARG A 20 26.641 12.861 9.099 1.00 15.00 D ATOM 334 DH11 ARG A 20 30.497 12.035 8.190 1.00 15.45 D ATOM 335 DH12 ARG A 20 29.294 11.758 7.027 1.00 15.68 D ATOM 336 DH21 ARG A 20 29.867 12.914 10.308 1.00 13.82 D ATOM 337 DH22 ARG A 20 28.137 13.263 10.632 1.00 14.55 D ATOM 338 N TYR A 21 24.290 11.111 3.341 1.00 9.20 N ATOM 339 CA TYR A 21 23.980 10.950 1.898 1.00 8.22 C ATOM 340 C TYR A 21 25.230 10.503 1.171 1.00 8.71 C ATOM 341 O TYR A 21 26.337 10.911 1.504 1.00 8.47 O ATOM 342 CB TYR A 21 23.571 12.308 1.316 1.00 9.14 C ATOM 343 CG TYR A 21 22.096 12.567 1.577 1.00 10.30 C ATOM 344 CD1 TYR A 21 21.657 13.359 2.656 1.00 10.02 C ATOM 345 CD2 TYR A 21 21.170 12.008 0.718 1.00 10.29 C ATOM 346 CE1 TYR A 21 20.312 13.586 2.819 1.00 11.24 C ATOM 347 CE2 TYR A 21 19.795 12.189 0.909 1.00 11.46 C ATOM 348 CZ TYR A 21 19.370 13.026 1.971 1.00 12.26 C ATOM 349 OH TYR A 21 17.995 13.168 2.092 1.00 13.81 O ATOM 350 H TYR A 21 24.869 11.855 3.627 1.00 9.54 H ATOM 351 HA TYR A 21 23.253 10.171 1.894 1.00 9.45 H ATOM 352 HB2 TYR A 21 24.218 13.154 1.485 1.00 10.74 H ATOM 353 HB3 TYR A 21 23.593 12.133 0.220 1.00 9.35 H ATOM 354 HD1 TYR A 21 22.396 13.821 3.302 1.00 11.00 H ATOM 355 HD2 TYR A 21 21.487 11.347 -0.072 1.00 10.53 H ATOM 356 HE1 TYR A 21 19.977 14.203 3.642 1.00 10.87 H ATOM 357 HE2 TYR A 21 19.073 11.749 0.247 1.00 11.44 H ATOM 358 DH TYR A 21 17.713 13.930 2.654 1.00 14.85 D ATOM 359 N PHE A 22 24.953 9.731 0.125 1.00 7.43 N ATOM 360 CA PHE A 22 25.997 9.344 -0.804 1.00 6.76 C ATOM 361 C PHE A 22 25.379 9.511 -2.224 1.00 7.20 C ATOM 362 O PHE A 22 24.147 9.372 -2.366 1.00 7.41 O ATOM 363 CB PHE A 22 26.543 7.944 -0.689 1.00 6.59 C ATOM 364 CG PHE A 22 25.670 6.853 -1.112 1.00 7.76 C ATOM 365 CD1 PHE A 22 25.945 6.167 -2.285 1.00 8.47 C ATOM 366 CD2 PHE A 22 24.511 6.513 -0.412 1.00 8.78 C ATOM 367 CE1 PHE A 22 25.147 5.127 -2.683 1.00 9.15 C ATOM 368 CE2 PHE A 22 23.691 5.457 -0.800 1.00 9.59 C ATOM 369 CZ PHE A 22 24.024 4.780 -1.963 1.00 9.79 C ATOM 370 H PHE A 22 24.062 9.484 -0.227 1.00 8.93 H ATOM 371 HA PHE A 22 26.914 9.910 -0.832 1.00 6.50 H ATOM 372 HB2 PHE A 22 27.448 8.048 -1.293 1.00 7.09 H ATOM 373 HB3 PHE A 22 26.675 7.814 0.433 1.00 5.77 H ATOM 374 HD1 PHE A 22 26.792 6.452 -2.819 1.00 8.71 H ATOM 375 HD2 PHE A 22 24.305 7.028 0.503 1.00 8.57 H ATOM 376 HE1 PHE A 22 25.378 4.634 -3.594 1.00 9.13 H ATOM 377 HE2 PHE A 22 22.866 5.192 -0.228 1.00 9.05 H ATOM 378 HZ PHE A 22 23.411 3.987 -2.299 1.00 9.64 H ATOM 379 N TYR A 23 26.248 9.721 -3.224 1.00 8.20 N ATOM 380 CA TYR A 23 25.779 9.725 -4.634 1.00 7.28 C ATOM 381 C TYR A 23 25.786 8.322 -5.124 1.00 7.57 C ATOM 382 O TYR A 23 26.818 7.621 -5.132 1.00 8.16 O ATOM 383 CB TYR A 23 26.759 10.511 -5.499 1.00 9.85 C ATOM 384 CG TYR A 23 26.248 10.666 -6.944 1.00 9.96 C ATOM 385 CD1 TYR A 23 26.914 10.044 -7.987 1.00 10.97 C ATOM 386 CD2 TYR A 23 25.125 11.475 -7.226 1.00 11.33 C ATOM 387 CE1 TYR A 23 26.451 10.178 -9.295 1.00 11.27 C ATOM 388 CE2 TYR A 23 24.587 11.603 -8.518 1.00 11.73 C ATOM 389 CZ TYR A 23 25.294 10.925 -9.501 1.00 11.91 C ATOM 390 OH TYR A 23 24.839 11.085 -10.793 1.00 14.10 O ATOM 391 H TYR A 23 27.210 9.753 -3.004 1.00 7.41 H ATOM 392 HA TYR A 23 24.818 10.226 -4.744 1.00 8.02 H ATOM 393 HB2 TYR A 23 26.593 11.519 -5.121 1.00 9.84 H ATOM 394 HB3 TYR A 23 27.819 10.292 -5.414 1.00 9.27 H ATOM 395 HD1 TYR A 23 27.785 9.438 -7.850 1.00 10.63 H ATOM 396 HD2 TYR A 23 24.614 11.894 -6.350 1.00 10.81 H ATOM 397 HE1 TYR A 23 26.909 9.696 -10.142 1.00 11.58 H ATOM 398 HE2 TYR A 23 23.716 12.164 -8.754 1.00 11.77 H ATOM 399 DH TYR A 23 24.638 12.063 -10.743 1.00 14.22 D ATOM 400 N ASN A 24 24.618 7.831 -5.550 1.00 7.53 N ATOM 401 CA ASN A 24 24.473 6.511 -6.126 1.00 8.25 C ATOM 402 C ASN A 24 24.533 6.730 -7.657 1.00 9.26 C ATOM 403 O ASN A 24 23.605 7.147 -8.338 1.00 9.06 O ATOM 404 CB ASN A 24 23.099 5.973 -5.764 1.00 9.60 C ATOM 405 CG ASN A 24 22.895 4.611 -6.330 1.00 10.11 C ATOM 406 OD1 ASN A 24 23.537 4.204 -7.313 1.00 13.10 O ATOM 407 ND2 ASN A 24 21.966 3.903 -5.800 1.00 12.51 N ATOM 408 H ASN A 24 23.768 8.406 -5.560 1.00 7.95 H ATOM 409 HA ASN A 24 25.252 5.817 -5.749 1.00 7.93 H ATOM 410 HB2 ASN A 24 23.193 5.827 -4.660 1.00 8.09 H ATOM 411 HB3 ASN A 24 22.291 6.679 -5.844 1.00 9.60 H ATOM 412 DD21 ASN A 24 21.767 2.914 -6.106 1.00 12.19 D ATOM 413 DD22 ASN A 24 21.419 4.231 -5.010 1.00 11.93 D ATOM 414 N ALA A 25 25.690 6.499 -8.244 1.00 10.90 N ATOM 415 CA ALA A 25 25.937 6.771 -9.710 1.00 12.18 C ATOM 416 C ALA A 25 25.108 5.883 -10.665 1.00 11.03 C ATOM 417 O ALA A 25 24.972 6.315 -11.816 1.00 12.22 O ATOM 418 CB ALA A 25 27.438 6.846 -9.903 1.00 11.38 C ATOM 419 D ALA A 25 26.523 6.274 -7.738 1.00 10.47 D ATOM 420 HA ALA A 25 25.558 7.786 -9.716 1.00 11.28 H ATOM 421 HB1 ALA A 25 28.036 7.257 -9.107 1.00 12.88 H ATOM 422 HB2 ALA A 25 27.681 5.764 -9.848 1.00 12.72 H ATOM 423 HB3 ALA A 25 27.740 7.086 -10.895 1.00 12.70 H ATOM 424 N LYS A 26 24.672 4.739 -10.226 1.00 10.74 N ATOM 425 CA LYS A 26 23.844 3.843 -10.944 1.00 13.89 C ATOM 426 C LYS A 26 22.458 4.414 -11.053 1.00 13.64 C ATOM 427 O LYS A 26 21.776 4.419 -12.113 1.00 15.07 O ATOM 428 CB LYS A 26 23.873 2.469 -10.338 1.00 18.92 C ATOM 429 CG LYS A 26 22.897 1.688 -11.164 1.00 23.44 C ATOM 430 CD LYS A 26 23.134 0.220 -10.987 1.00 28.41 C ATOM 431 CE LYS A 26 21.883 -0.282 -11.734 1.00 33.13 C ATOM 432 NZ LYS A 26 21.699 -1.653 -11.140 1.00 36.26 N ATOM 433 D LYS A 26 24.811 4.482 -9.301 1.00 12.45 D ATOM 434 HA LYS A 26 24.244 3.768 -11.951 1.00 13.36 H ATOM 435 HB2 LYS A 26 24.904 2.072 -10.313 1.00 18.73 H ATOM 436 HB3 LYS A 26 23.584 2.461 -9.286 1.00 18.71 H ATOM 437 HG2 LYS A 26 21.821 1.865 -11.054 1.00 23.71 H ATOM 438 HG3 LYS A 26 23.032 1.822 -12.264 1.00 23.90 H ATOM 439 HD2 LYS A 26 23.995 -0.194 -11.474 1.00 28.42 H ATOM 440 HD3 LYS A 26 23.120 -0.106 -9.964 1.00 28.28 H ATOM 441 HE2 LYS A 26 21.046 0.350 -11.524 1.00 32.48 H ATOM 442 HE3 LYS A 26 22.160 -0.402 -12.753 1.00 32.27 H ATOM 443 DZ1 LYS A 26 21.593 -1.586 -10.094 1.00 36.90 D ATOM 444 DZ2 LYS A 26 20.761 -1.979 -11.479 1.00 37.12 D ATOM 445 DZ3 LYS A 26 22.527 -2.262 -11.359 1.00 36.55 D ATOM 446 N ALA A 27 21.931 5.074 -10.038 1.00 13.18 N ATOM 447 CA ALA A 27 20.576 5.701 -10.043 1.00 11.76 C ATOM 448 C ALA A 27 20.606 7.178 -10.432 1.00 10.74 C ATOM 449 O ALA A 27 19.595 7.768 -10.820 1.00 11.30 O ATOM 450 CB ALA A 27 20.054 5.625 -8.612 1.00 12.78 C ATOM 451 D ALA A 27 22.488 5.076 -9.180 1.00 15.23 D ATOM 452 HA ALA A 27 20.090 5.015 -10.727 1.00 12.71 H ATOM 453 HB1 ALA A 27 20.772 6.088 -7.962 1.00 11.38 H ATOM 454 HB2 ALA A 27 19.100 6.124 -8.555 1.00 11.24 H ATOM 455 HB3 ALA A 27 20.011 4.596 -8.261 1.00 11.11 H ATOM 456 N GLY A 28 21.752 7.848 -10.373 1.00 9.60 N ATOM 457 CA GLY A 28 21.970 9.249 -10.618 1.00 10.58 C ATOM 458 C GLY A 28 21.292 10.175 -9.591 1.00 11.69 C ATOM 459 O GLY A 28 20.947 11.316 -9.904 1.00 12.66 O ATOM 460 D GLY A 28 22.531 7.298 -10.049 1.00 11.71 D ATOM 461 HA2 GLY A 28 22.992 9.579 -10.730 1.00 10.85 H ATOM 462 HA3 GLY A 28 21.483 9.541 -11.578 1.00 10.66 H ATOM 463 N LEU A 29 21.201 9.723 -8.370 1.00 11.42 N ATOM 464 CA LEU A 29 20.589 10.458 -7.271 1.00 13.44 C ATOM 465 C LEU A 29 21.437 10.194 -6.009 1.00 10.49 C ATOM 466 O LEU A 29 22.077 9.168 -5.914 1.00 11.18 O ATOM 467 CB LEU A 29 19.233 9.682 -6.932 1.00 15.84 C ATOM 468 CG LEU A 29 18.126 9.639 -7.924 1.00 17.24 C ATOM 469 CD1 LEU A 29 16.897 8.857 -7.584 1.00 18.29 C ATOM 470 CD2 LEU A 29 17.548 11.015 -8.232 1.00 18.39 C ATOM 471 D LEU A 29 21.510 8.788 -8.071 1.00 11.84 D ATOM 472 HA LEU A 29 20.311 11.468 -7.252 1.00 13.35 H ATOM 473 HB2 LEU A 29 19.436 8.685 -6.548 1.00 15.95 H ATOM 474 HB3 LEU A 29 18.858 10.134 -5.977 1.00 15.40 H ATOM 475 HG LEU A 29 18.531 9.305 -8.886 1.00 17.16 H ATOM 476 HD11 LEU A 29 16.985 7.826 -7.316 1.00 17.17 H ATOM 477 HD12 LEU A 29 16.567 9.316 -6.642 1.00 17.13 H ATOM 478 HD13 LEU A 29 16.204 9.016 -8.386 1.00 17.35 H ATOM 479 HD21 LEU A 29 18.381 11.675 -8.464 1.00 17.08 H ATOM 480 HD22 LEU A 29 16.837 10.957 -9.047 1.00 17.51 H ATOM 481 HD23 LEU A 29 17.112 11.417 -7.289 1.00 16.97 H ATOM 482 N CYS A 30 21.289 11.133 -5.121 1.00 10.45 N ATOM 483 CA CYS A 30 21.875 11.033 -3.734 1.00 10.30 C ATOM 484 C CYS A 30 20.869 10.289 -2.850 1.00 10.76 C ATOM 485 O CYS A 30 19.639 10.651 -2.961 1.00 12.39 O ATOM 486 CB CYS A 30 22.103 12.439 -3.217 1.00 10.60 C ATOM 487 SG CYS A 30 23.486 13.149 -4.087 1.00 11.79 S ATOM 488 D CYS A 30 20.752 11.960 -5.175 1.00 11.99 D ATOM 489 HA CYS A 30 22.835 10.632 -3.940 1.00 10.70 H ATOM 490 HB2 CYS A 30 21.141 12.922 -3.348 1.00 11.15 H ATOM 491 HB3 CYS A 30 22.434 12.440 -2.188 1.00 10.30 H ATOM 492 N GLN A 31 21.336 9.324 -2.086 1.00 8.79 N ATOM 493 CA GLN A 31 20.508 8.474 -1.259 1.00 10.62 C ATOM 494 C GLN A 31 21.184 8.402 0.118 1.00 10.68 C ATOM 495 O GLN A 31 22.328 8.784 0.291 1.00 10.44 O ATOM 496 CB GLN A 31 20.354 7.087 -1.858 1.00 11.67 C ATOM 497 CG GLN A 31 19.623 7.119 -3.183 1.00 13.65 C ATOM 498 CD GLN A 31 19.594 5.767 -3.853 1.00 14.34 C ATOM 499 OE1 GLN A 31 20.395 4.867 -3.653 1.00 15.59 O ATOM 500 NE2 GLN A 31 18.531 5.618 -4.678 1.00 18.68 N ATOM 501 H GLN A 31 22.343 9.128 -2.125 1.00 11.77 H ATOM 502 HA GLN A 31 19.517 8.874 -1.128 1.00 10.53 H ATOM 503 HB2 GLN A 31 21.356 6.648 -2.002 1.00 13.07 H ATOM 504 HB3 GLN A 31 19.931 6.372 -1.113 1.00 11.96 H ATOM 505 HG2 GLN A 31 18.690 7.661 -3.311 1.00 12.84 H ATOM 506 HG3 GLN A 31 20.219 7.714 -3.916 1.00 11.88 H ATOM 507 DE21 GLN A 31 18.411 4.689 -5.135 1.00 15.66 D ATOM 508 DE22 GLN A 31 17.891 6.434 -4.778 1.00 15.36 D ATOM 509 N THR A 32 20.404 7.934 1.103 1.00 11.66 N ATOM 510 CA THR A 32 20.941 7.836 2.490 1.00 11.14 C ATOM 511 C THR A 32 21.590 6.489 2.656 1.00 10.29 C ATOM 512 O THR A 32 21.401 5.428 2.076 1.00 11.74 O ATOM 513 CB THR A 32 19.849 8.116 3.568 1.00 11.90 C ATOM 514 OG1 THR A 32 18.807 7.216 3.348 1.00 14.39 O ATOM 515 CG2 THR A 32 19.240 9.473 3.369 1.00 13.60 C ATOM 516 D THR A 32 19.456 7.621 0.938 1.00 10.82 D ATOM 517 HA THR A 32 21.592 8.681 2.741 1.00 11.72 H ATOM 518 HB THR A 32 20.326 8.080 4.568 1.00 13.24 H ATOM 519 DG1 THR A 32 19.288 6.347 3.409 1.00 15.34 D ATOM 520 HG21 THR A 32 18.775 9.734 2.409 1.00 12.24 H ATOM 521 HG22 THR A 32 18.605 9.634 4.256 1.00 12.28 H ATOM 522 HG23 THR A 32 19.988 10.264 3.585 1.00 13.01 H ATOM 523 N PHE A 33 22.506 6.456 3.619 1.00 9.22 N ATOM 524 CA PHE A 33 23.207 5.275 4.060 1.00 9.74 C ATOM 525 C PHE A 33 23.550 5.541 5.559 1.00 9.40 C ATOM 526 O PHE A 33 23.556 6.640 6.034 1.00 10.22 O ATOM 527 CB PHE A 33 24.434 4.964 3.270 1.00 9.26 C ATOM 528 CG PHE A 33 25.710 5.682 3.555 1.00 9.20 C ATOM 529 CD1 PHE A 33 26.781 5.095 4.224 1.00 10.68 C ATOM 530 CD2 PHE A 33 25.843 6.975 3.069 1.00 10.04 C ATOM 531 CE1 PHE A 33 27.946 5.766 4.445 1.00 8.91 C ATOM 532 CE2 PHE A 33 27.014 7.710 3.271 1.00 10.37 C ATOM 533 CZ PHE A 33 28.008 7.053 3.984 1.00 9.71 C ATOM 534 H PHE A 33 22.695 7.266 4.199 1.00 11.07 H ATOM 535 HA PHE A 33 22.613 4.388 3.918 1.00 9.08 H ATOM 536 HB2 PHE A 33 24.660 3.891 3.281 1.00 8.91 H ATOM 537 HB3 PHE A 33 24.191 5.223 2.224 1.00 10.11 H ATOM 538 HD1 PHE A 33 26.642 4.136 4.599 1.00 10.02 H ATOM 539 HD2 PHE A 33 25.041 7.396 2.488 1.00 10.10 H ATOM 540 HE1 PHE A 33 28.767 5.394 5.011 1.00 10.09 H ATOM 541 HE2 PHE A 33 27.164 8.641 2.902 1.00 9.74 H ATOM 542 HZ PHE A 33 28.943 7.600 4.146 1.00 9.76 H ATOM 543 N VAL A 34 23.923 4.477 6.205 1.00 11.69 N ATOM 544 CA VAL A 34 24.349 4.496 7.646 1.00 11.33 C ATOM 545 C VAL A 34 25.894 4.524 7.711 1.00 10.54 C ATOM 546 O VAL A 34 26.638 3.625 7.263 1.00 11.75 O ATOM 547 CB VAL A 34 23.771 3.242 8.364 1.00 13.85 C ATOM 548 CG1 VAL A 34 24.190 3.382 9.822 1.00 15.43 C ATOM 549 CG2 VAL A 34 22.264 3.291 8.258 1.00 14.03 C ATOM 550 D VAL A 34 23.874 3.555 5.766 1.00 10.86 D ATOM 551 HA VAL A 34 23.896 5.373 8.063 1.00 13.01 H ATOM 552 HB VAL A 34 24.145 2.394 7.767 1.00 14.28 H ATOM 553 HG11 VAL A 34 25.215 3.495 10.080 1.00 14.34 H ATOM 554 HG12 VAL A 34 23.715 4.342 10.087 1.00 14.17 H ATOM 555 HG13 VAL A 34 23.671 2.771 10.508 1.00 14.55 H ATOM 556 HG21 VAL A 34 21.923 3.399 7.220 1.00 13.82 H ATOM 557 HG22 VAL A 34 21.859 2.299 8.478 1.00 13.92 H ATOM 558 HG23 VAL A 34 21.693 4.035 8.788 1.00 14.12 H ATOM 559 N TYR A 35 26.387 5.631 8.231 1.00 8.67 N ATOM 560 CA TYR A 35 27.814 5.860 8.458 1.00 8.52 C ATOM 561 C TYR A 35 28.085 5.455 9.938 1.00 9.39 C ATOM 562 O TYR A 35 27.356 5.880 10.841 1.00 10.05 O ATOM 563 CB TYR A 35 28.111 7.355 8.111 1.00 9.40 C ATOM 564 CG TYR A 35 29.487 7.835 8.503 1.00 9.39 C ATOM 565 CD1 TYR A 35 30.614 7.095 8.174 1.00 9.35 C ATOM 566 CD2 TYR A 35 29.613 8.943 9.313 1.00 9.32 C ATOM 567 CE1 TYR A 35 31.862 7.506 8.619 1.00 9.35 C ATOM 568 CE2 TYR A 35 30.895 9.387 9.715 1.00 9.94 C ATOM 569 CZ TYR A 35 31.977 8.641 9.373 1.00 10.13 C ATOM 570 OH TYR A 35 33.198 9.064 9.803 1.00 11.76 O ATOM 571 H TYR A 35 25.808 6.359 8.604 1.00 10.82 H ATOM 572 HA TYR A 35 28.395 5.346 7.704 1.00 8.94 H ATOM 573 HB2 TYR A 35 28.076 7.240 7.047 1.00 9.25 H ATOM 574 HB3 TYR A 35 27.271 7.909 8.560 1.00 9.74 H ATOM 575 HD1 TYR A 35 30.545 6.205 7.538 1.00 9.98 H ATOM 576 HD2 TYR A 35 28.750 9.553 9.589 1.00 10.16 H ATOM 577 HE1 TYR A 35 32.771 6.952 8.307 1.00 10.27 H ATOM 578 HE2 TYR A 35 30.943 10.289 10.353 1.00 9.68 H ATOM 579 DH TYR A 35 33.644 9.848 9.469 1.00 13.94 D ATOM 580 N GLY A 36 29.181 4.741 10.152 1.00 9.59 N ATOM 581 CA GLY A 36 29.544 4.252 11.487 1.00 9.91 C ATOM 582 C GLY A 36 30.219 5.242 12.389 1.00 9.25 C ATOM 583 O GLY A 36 30.414 4.897 13.554 1.00 9.95 O ATOM 584 D GLY A 36 29.796 4.369 9.440 1.00 10.72 D ATOM 585 HA2 GLY A 36 28.569 4.035 11.938 1.00 9.21 H ATOM 586 HA3 GLY A 36 29.951 3.244 11.467 1.00 9.63 H ATOM 587 N GLY A 37 30.587 6.373 11.911 1.00 8.45 N ATOM 588 CA GLY A 37 31.172 7.377 12.736 1.00 10.39 C ATOM 589 C GLY A 37 32.637 7.664 12.699 1.00 10.61 C ATOM 590 O GLY A 37 33.098 8.624 13.380 1.00 13.37 O ATOM 591 H GLY A 37 30.371 6.645 10.927 1.00 9.53 H ATOM 592 HA2 GLY A 37 30.644 8.301 12.496 1.00 10.62 H ATOM 593 HA3 GLY A 37 30.965 7.251 13.816 1.00 9.36 H ATOM 594 N CYS A 38 33.387 6.871 11.999 1.00 10.95 N ATOM 595 CA CYS A 38 34.813 7.212 11.868 1.00 11.65 C ATOM 596 C CYS A 38 35.267 6.763 10.481 1.00 12.05 C ATOM 597 O CYS A 38 34.729 5.808 9.860 1.00 11.60 O ATOM 598 CB CYS A 38 35.702 6.466 12.895 1.00 12.40 C ATOM 599 SG CYS A 38 35.719 4.684 12.827 1.00 12.21 S ATOM 600 D CYS A 38 33.052 6.073 11.478 1.00 11.38 D ATOM 601 HA CYS A 38 34.828 8.254 12.105 1.00 12.48 H ATOM 602 HB2 CYS A 38 36.717 6.782 12.719 1.00 11.84 H ATOM 603 HB3 CYS A 38 35.376 6.694 13.914 1.00 11.11 H ATOM 604 N ARG A 39 36.341 7.375 10.042 1.00 12.46 N ATOM 605 CA ARG A 39 37.025 7.056 8.805 1.00 14.63 C ATOM 606 C ARG A 39 36.187 7.227 7.520 1.00 12.13 C ATOM 607 O ARG A 39 36.332 6.391 6.640 1.00 13.93 O ATOM 608 CB ARG A 39 37.538 5.625 8.866 1.00 18.16 C ATOM 609 CG ARG A 39 38.516 5.562 10.066 1.00 22.63 C ATOM 610 CD ARG A 39 39.107 4.166 10.098 1.00 26.10 C ATOM 611 NE ARG A 39 39.805 4.035 11.371 1.00 30.83 N ATOM 612 CZ ARG A 39 40.590 3.032 11.775 1.00 32.34 C ATOM 613 NH1 ARG A 39 40.823 1.964 11.024 1.00 33.18 N ATOM 614 NH2 ARG A 39 41.144 3.105 12.987 1.00 33.57 N ATOM 615 D ARG A 39 36.670 8.142 10.540 1.00 12.82 D ATOM 616 HA ARG A 39 37.858 7.741 8.595 1.00 13.15 H ATOM 617 HB2 ARG A 39 36.821 4.846 9.058 1.00 18.94 H ATOM 618 HB3 ARG A 39 38.127 5.322 8.011 1.00 18.72 H ATOM 619 HG2 ARG A 39 39.277 6.303 10.090 1.00 22.77 H ATOM 620 HG3 ARG A 39 38.016 5.637 10.981 1.00 22.29 H ATOM 621 HD2 ARG A 39 38.282 3.473 10.078 1.00 26.48 H ATOM 622 HD3 ARG A 39 39.633 4.052 9.207 1.00 26.96 H ATOM 623 DE ARG A 39 39.685 4.801 12.039 1.00 31.59 D ATOM 624 DH11 ARG A 39 40.376 1.948 10.092 1.00 32.83 D ATOM 625 DH12 ARG A 39 41.429 1.235 11.413 1.00 32.46 D ATOM 626 DH21 ARG A 39 41.037 3.833 13.662 1.00 33.14 D ATOM 627 DH22 ARG A 39 41.738 2.325 13.284 1.00 33.33 D ATOM 628 N ALA A 40 35.456 8.280 7.530 1.00 11.13 N ATOM 629 CA ALA A 40 34.631 8.632 6.385 1.00 12.22 C ATOM 630 C ALA A 40 35.497 8.734 5.135 1.00 13.37 C ATOM 631 O ALA A 40 36.687 9.115 5.137 1.00 14.12 O ATOM 632 CB ALA A 40 33.941 9.981 6.542 1.00 11.96 C ATOM 633 D ALA A 40 35.340 8.972 8.208 1.00 12.73 D ATOM 634 HA ALA A 40 33.879 7.870 6.308 1.00 12.14 H ATOM 635 HB1 ALA A 40 34.528 10.829 6.846 1.00 12.60 H ATOM 636 HB2 ALA A 40 33.456 10.198 5.563 1.00 12.13 H ATOM 637 HB3 ALA A 40 33.155 9.774 7.271 1.00 11.94 H ATOM 638 N LYS A 41 34.889 8.428 4.019 1.00 12.73 N ATOM 639 CA LYS A 41 35.456 8.549 2.638 1.00 12.34 C ATOM 640 C LYS A 41 34.782 9.775 2.026 1.00 11.42 C ATOM 641 O LYS A 41 33.938 10.501 2.638 1.00 12.35 O ATOM 642 CB LYS A 41 35.426 7.283 1.843 1.00 15.66 C ATOM 643 CG LYS A 41 36.330 6.177 2.314 1.00 17.23 C ATOM 644 CD LYS A 41 36.220 4.925 1.492 1.00 21.83 C ATOM 645 CE LYS A 41 36.972 3.830 2.249 1.00 24.86 C ATOM 646 NZ LYS A 41 38.430 4.086 2.238 1.00 26.80 N ATOM 647 D LYS A 41 33.904 8.208 4.062 1.00 14.44 D ATOM 648 HA LYS A 41 36.456 8.823 2.962 1.00 13.22 H ATOM 649 HB2 LYS A 41 34.348 7.148 1.817 1.00 14.20 H ATOM 650 HB3 LYS A 41 35.594 7.443 0.755 1.00 14.27 H ATOM 651 HG2 LYS A 41 37.409 6.485 2.376 1.00 18.75 H ATOM 652 HG3 LYS A 41 36.049 5.955 3.369 1.00 17.95 H ATOM 653 HD2 LYS A 41 35.216 4.451 1.494 1.00 20.99 H ATOM 654 HD3 LYS A 41 36.531 4.849 0.453 1.00 21.24 H ATOM 655 HE2 LYS A 41 36.740 3.973 3.315 1.00 24.44 H ATOM 656 HE3 LYS A 41 36.742 2.821 1.974 1.00 24.67 H ATOM 657 DZ1 LYS A 41 38.697 5.072 2.091 1.00 27.28 D ATOM 658 DZ2 LYS A 41 38.774 3.778 3.195 1.00 28.13 D ATOM 659 DZ3 LYS A 41 38.960 3.393 1.688 1.00 27.94 D ATOM 660 N ARG A 42 35.115 10.128 0.777 1.00 9.56 N ATOM 661 CA ARG A 42 34.659 11.372 0.167 1.00 9.93 C ATOM 662 C ARG A 42 33.178 11.332 -0.259 1.00 7.40 C ATOM 663 O ARG A 42 32.599 12.401 -0.162 1.00 9.71 O ATOM 664 CB ARG A 42 35.554 11.797 -0.960 1.00 10.35 C ATOM 665 CG ARG A 42 36.918 12.265 -0.568 1.00 13.91 C ATOM 666 CD ARG A 42 37.957 12.565 -1.588 1.00 15.78 C ATOM 667 NE ARG A 42 38.393 11.235 -1.972 1.00 21.96 N ATOM 668 CZ ARG A 42 39.092 10.993 -3.114 1.00 24.68 C ATOM 669 NH1 ARG A 42 39.486 11.979 -3.942 1.00 25.19 N ATOM 670 NH2 ARG A 42 39.446 9.734 -3.428 1.00 26.22 N ATOM 671 D ARG A 42 35.813 9.575 0.318 1.00 11.76 D ATOM 672 HA ARG A 42 34.712 12.168 0.950 1.00 8.89 H ATOM 673 HB2 ARG A 42 35.629 10.967 -1.690 1.00 11.16 H ATOM 674 HB3 ARG A 42 35.017 12.458 -1.640 1.00 11.51 H ATOM 675 HG2 ARG A 42 36.981 13.025 0.221 1.00 12.33 H ATOM 676 HG3 ARG A 42 37.355 11.538 0.099 1.00 11.94 H ATOM 677 HD2 ARG A 42 37.373 13.009 -2.423 1.00 17.32 H ATOM 678 HD3 ARG A 42 38.645 13.283 -1.256 1.00 17.71 H ATOM 679 DE ARG A 42 38.164 10.450 -1.415 1.00 22.92 D ATOM 680 DH11 ARG A 42 40.007 11.665 -4.784 1.00 24.97 D ATOM 681 DH12 ARG A 42 39.258 12.965 -3.814 1.00 24.43 D ATOM 682 DH21 ARG A 42 39.244 8.893 -2.906 1.00 25.17 D ATOM 683 DH22 ARG A 42 39.963 9.580 -4.300 1.00 25.13 D ATOM 684 N ASN A 43 32.662 10.208 -0.618 1.00 7.80 N ATOM 685 CA ASN A 43 31.235 10.157 -1.075 1.00 7.75 C ATOM 686 C ASN A 43 30.363 9.898 0.175 1.00 7.34 C ATOM 687 O ASN A 43 29.830 8.807 0.431 1.00 7.64 O ATOM 688 CB ASN A 43 31.158 9.006 -2.072 1.00 8.94 C ATOM 689 CG ASN A 43 29.799 9.033 -2.770 1.00 8.97 C ATOM 690 OD1 ASN A 43 29.002 9.968 -2.653 1.00 9.17 O ATOM 691 ND2 ASN A 43 29.533 8.007 -3.503 1.00 10.14 N ATOM 692 D ASN A 43 33.214 9.377 -0.662 1.00 8.50 D ATOM 693 HA ASN A 43 31.097 11.126 -1.506 1.00 9.50 H ATOM 694 HB2 ASN A 43 31.986 9.096 -2.796 1.00 7.95 H ATOM 695 HB3 ASN A 43 31.442 8.069 -1.533 1.00 8.39 H ATOM 696 DD21 ASN A 43 30.286 7.249 -3.480 1.00 13.15 D ATOM 697 DD22 ASN A 43 28.694 7.778 -4.043 1.00 12.66 D ATOM 698 N ASN A 44 30.329 10.926 0.929 1.00 7.27 N ATOM 699 CA ASN A 44 29.680 10.998 2.281 1.00 8.28 C ATOM 700 C ASN A 44 29.441 12.481 2.513 1.00 7.79 C ATOM 701 O ASN A 44 30.374 13.253 2.640 1.00 9.89 O ATOM 702 CB ASN A 44 30.579 10.298 3.287 1.00 9.05 C ATOM 703 CG ASN A 44 30.097 10.342 4.770 1.00 10.15 C ATOM 704 OD1 ASN A 44 29.353 11.223 5.157 1.00 11.10 O ATOM 705 ND2 ASN A 44 30.593 9.396 5.525 1.00 10.18 N ATOM 706 D ASN A 44 30.784 11.813 0.848 1.00 8.27 D ATOM 707 HA ASN A 44 28.831 10.413 2.219 1.00 7.51 H ATOM 708 HB2 ASN A 44 30.842 9.286 3.128 1.00 10.20 H ATOM 709 HB3 ASN A 44 31.523 10.823 3.352 1.00 9.86 H ATOM 710 DD21 ASN A 44 30.296 9.403 6.524 1.00 11.65 D ATOM 711 DD22 ASN A 44 31.216 8.687 5.150 1.00 9.99 D ATOM 712 N PHE A 45 28.153 12.815 2.580 1.00 7.78 N ATOM 713 CA PHE A 45 27.732 14.188 2.696 1.00 9.51 C ATOM 714 C PHE A 45 26.649 14.315 3.805 1.00 10.10 C ATOM 715 O PHE A 45 25.856 13.419 4.021 1.00 9.63 O ATOM 716 CB PHE A 45 27.054 14.595 1.345 1.00 11.02 C ATOM 717 CG PHE A 45 27.916 14.462 0.140 1.00 10.38 C ATOM 718 CD1 PHE A 45 27.953 13.294 -0.602 1.00 11.42 C ATOM 719 CD2 PHE A 45 28.752 15.525 -0.138 1.00 11.42 C ATOM 720 CE1 PHE A 45 28.783 13.173 -1.704 1.00 10.82 C ATOM 721 CE2 PHE A 45 29.615 15.424 -1.250 1.00 11.73 C ATOM 722 CZ PHE A 45 29.599 14.241 -1.990 1.00 11.68 C ATOM 723 H PHE A 45 27.398 12.157 2.411 1.00 9.18 H ATOM 724 HA PHE A 45 28.527 14.889 2.741 1.00 10.24 H ATOM 725 HB2 PHE A 45 26.350 13.759 1.326 1.00 9.92 H ATOM 726 HB3 PHE A 45 26.487 15.501 1.444 1.00 10.03 H ATOM 727 HD1 PHE A 45 27.341 12.513 -0.316 1.00 11.59 H ATOM 728 HD2 PHE A 45 28.699 16.440 0.415 1.00 11.56 H ATOM 729 HE1 PHE A 45 28.840 12.308 -2.293 1.00 11.54 H ATOM 730 HE2 PHE A 45 30.188 16.207 -1.556 1.00 11.41 H ATOM 731 HZ PHE A 45 30.224 14.157 -2.851 1.00 10.58 H ATOM 732 N LYS A 46 26.654 15.523 4.326 1.00 13.15 N ATOM 733 CA LYS A 46 25.670 15.810 5.399 1.00 15.31 C ATOM 734 C LYS A 46 24.360 16.291 4.876 1.00 14.98 C ATOM 735 O LYS A 46 23.386 16.226 5.649 1.00 16.56 O ATOM 736 CB LYS A 46 26.188 16.720 6.512 1.00 17.44 C ATOM 737 CG LYS A 46 27.318 16.084 7.335 1.00 19.58 C ATOM 738 CD LYS A 46 27.843 17.081 8.391 1.00 22.85 C ATOM 739 CE LYS A 46 29.236 16.576 8.669 1.00 24.99 C ATOM 740 NZ LYS A 46 29.962 17.327 9.705 1.00 27.16 N ATOM 741 D LYS A 46 27.344 16.221 4.047 1.00 11.41 D ATOM 742 HA LYS A 46 25.458 14.851 5.822 1.00 14.17 H ATOM 743 HB2 LYS A 46 26.587 17.609 5.990 1.00 17.47 H ATOM 744 HB3 LYS A 46 25.404 16.946 7.222 1.00 17.90 H ATOM 745 HG2 LYS A 46 27.027 15.200 7.891 1.00 20.31 H ATOM 746 HG3 LYS A 46 28.203 15.916 6.737 1.00 20.28 H ATOM 747 HD2 LYS A 46 28.122 17.991 7.798 1.00 22.17 H ATOM 748 HD3 LYS A 46 27.135 17.420 9.101 1.00 22.77 H ATOM 749 HE2 LYS A 46 29.175 15.510 8.907 1.00 24.93 H ATOM 750 HE3 LYS A 46 29.805 16.640 7.728 1.00 25.66 H ATOM 751 DZ1 LYS A 46 29.318 17.242 10.520 1.00 26.85 D ATOM 752 DZ2 LYS A 46 30.949 17.000 9.856 1.00 27.02 D ATOM 753 DZ3 LYS A 46 30.127 18.313 9.416 1.00 27.47 D ATOM 754 N SER A 47 24.337 16.734 3.622 1.00 15.47 N ATOM 755 CA SER A 47 23.068 17.191 3.061 1.00 15.09 C ATOM 756 C SER A 47 22.980 16.742 1.594 1.00 14.56 C ATOM 757 O SER A 47 24.015 16.567 0.916 1.00 13.03 O ATOM 758 CB SER A 47 22.880 18.711 3.060 1.00 15.63 C ATOM 759 OG SER A 47 23.822 19.258 2.193 1.00 16.91 O ATOM 760 D SER A 47 25.180 16.751 3.053 1.00 15.56 D ATOM 761 HA SER A 47 22.206 16.804 3.574 1.00 15.83 H ATOM 762 HB2 SER A 47 21.900 18.919 2.598 1.00 16.01 H ATOM 763 HB3 SER A 47 22.965 19.264 4.004 1.00 15.86 H ATOM 764 DG SER A 47 24.248 20.035 2.505 1.00 19.57 D ATOM 765 N ALA A 48 21.747 16.565 1.233 1.00 14.50 N ATOM 766 CA ALA A 48 21.452 16.202 -0.192 1.00 15.49 C ATOM 767 C ALA A 48 21.889 17.264 -1.204 1.00 14.13 C ATOM 768 O ALA A 48 22.320 16.959 -2.338 1.00 13.28 O ATOM 769 CB ALA A 48 19.991 15.849 -0.356 1.00 16.34 C ATOM 770 D ALA A 48 20.954 16.674 1.802 1.00 15.14 D ATOM 771 HA ALA A 48 22.244 15.481 -0.310 1.00 14.31 H ATOM 772 HB1 ALA A 48 19.319 16.642 -0.038 1.00 15.97 H ATOM 773 HB2 ALA A 48 19.800 15.524 -1.385 1.00 16.04 H ATOM 774 HB3 ALA A 48 19.794 14.988 0.281 1.00 16.24 H ATOM 775 N GLU A 49 21.835 18.530 -0.819 1.00 14.30 N ATOM 776 CA GLU A 49 22.235 19.620 -1.652 1.00 16.73 C ATOM 777 C GLU A 49 23.740 19.554 -1.891 1.00 14.46 C ATOM 778 O GLU A 49 24.137 19.730 -3.053 1.00 14.56 O ATOM 779 CB GLU A 49 21.766 20.869 -0.865 1.00 21.56 C ATOM 780 CG GLU A 49 20.367 20.737 -0.179 1.00 26.75 C ATOM 781 CD GLU A 49 19.919 19.894 0.994 1.00 29.54 C ATOM 782 OE1 GLU A 49 19.414 18.784 1.212 1.00 32.40 O ATOM 783 OE2 GLU A 49 19.912 20.253 2.202 1.00 34.26 O ATOM 784 D GLU A 49 21.514 18.770 0.081 1.00 15.94 D ATOM 785 HA GLU A 49 21.885 19.789 -2.644 1.00 17.10 H ATOM 786 HB2 GLU A 49 22.360 20.677 0.079 1.00 21.05 H ATOM 787 HB3 GLU A 49 22.360 21.702 -1.159 1.00 21.64 H ATOM 788 HG2 GLU A 49 20.001 21.722 0.047 1.00 26.97 H ATOM 789 HG3 GLU A 49 19.803 20.281 -0.976 1.00 26.35 H ATOM 790 N ASP A 50 24.537 19.331 -0.858 1.00 14.10 N ATOM 791 CA ASP A 50 25.961 19.288 -1.082 1.00 13.93 C ATOM 792 C ASP A 50 26.280 18.071 -1.961 1.00 11.78 C ATOM 793 O ASP A 50 27.149 18.165 -2.795 1.00 12.10 O ATOM 794 CB ASP A 50 26.695 18.778 0.111 1.00 18.61 C ATOM 795 CG ASP A 50 27.499 19.674 0.972 1.00 25.48 C ATOM 796 OD1 ASP A 50 26.759 20.572 1.375 1.00 29.01 O ATOM 797 OD2 ASP A 50 28.655 19.195 1.020 1.00 27.88 O ATOM 798 D ASP A 50 24.173 19.185 0.045 1.00 14.90 D ATOM 799 HA ASP A 50 26.388 20.193 -1.435 1.00 14.65 H ATOM 800 HB2 ASP A 50 26.126 18.142 0.783 1.00 18.57 H ATOM 801 HB3 ASP A 50 27.390 17.949 -0.167 1.00 19.69 H ATOM 802 N CYS A 51 25.605 16.956 -1.732 1.00 10.22 N ATOM 803 CA CYS A 51 25.822 15.753 -2.493 1.00 10.57 C ATOM 804 C CYS A 51 25.591 15.998 -3.994 1.00 11.23 C ATOM 805 O CYS A 51 26.397 15.689 -4.871 1.00 11.33 O ATOM 806 CB CYS A 51 24.941 14.644 -1.926 1.00 9.71 C ATOM 807 SG CYS A 51 25.055 13.060 -2.815 1.00 10.82 S ATOM 808 D CYS A 51 24.881 16.926 -1.041 1.00 11.98 D ATOM 809 HA CYS A 51 26.840 15.447 -2.313 1.00 9.86 H ATOM 810 HB2 CYS A 51 25.207 14.370 -0.935 1.00 9.50 H ATOM 811 HB3 CYS A 51 23.907 14.950 -1.834 1.00 10.27 H ATOM 812 N MET A 52 24.405 16.565 -4.212 1.00 12.19 N ATOM 813 CA MET A 52 23.975 16.860 -5.592 1.00 15.04 C ATOM 814 C MET A 52 24.865 17.909 -6.259 1.00 15.23 C ATOM 815 O MET A 52 25.254 17.714 -7.432 1.00 16.42 O ATOM 816 CB MET A 52 22.481 17.237 -5.692 1.00 16.60 C ATOM 817 CG AMET A 52 21.619 16.002 -5.527 0.65 16.58 C ATOM 818 CG BMET A 52 21.536 16.149 -5.278 0.35 19.07 C ATOM 819 SD AMET A 52 21.684 14.673 -6.752 0.65 17.21 S ATOM 820 SD BMET A 52 19.845 16.563 -5.694 0.35 21.60 S ATOM 821 CE AMET A 52 20.896 15.481 -8.152 0.65 17.25 C ATOM 822 CE BMET A 52 19.639 18.241 -5.038 0.35 20.98 C ATOM 823 D MET A 52 23.741 16.776 -3.521 1.00 11.71 D ATOM 824 HA MET A 52 24.027 15.986 -6.232 1.00 14.64 H ATOM 825 HB2 MET A 52 22.275 18.123 -5.117 1.00 16.08 H ATOM 826 HB3 MET A 52 22.460 17.461 -6.770 1.00 15.52 H ATOM 827 HG2AMET A 52 22.023 15.418 -4.676 0.65 16.82 H ATOM 828 HG2BMET A 52 21.648 15.214 -5.841 0.35 19.25 H ATOM 829 HG3AMET A 52 20.574 16.201 -5.322 0.65 16.79 H ATOM 830 HG3BMET A 52 21.552 15.928 -4.213 0.35 19.04 H ATOM 831 HE1AMET A 52 21.506 16.358 -8.341 0.65 17.36 H ATOM 832 HE1BMET A 52 20.257 18.263 -4.174 0.35 20.84 H ATOM 833 HE2AMET A 52 21.243 14.908 -9.046 0.65 16.78 H ATOM 834 HE2BMET A 52 20.012 18.845 -5.860 0.35 20.71 H ATOM 835 HE3AMET A 52 19.853 15.441 -8.108 0.65 17.36 H ATOM 836 HE3BMET A 52 18.576 18.325 -4.893 0.35 20.87 H ATOM 837 N ARG A 53 25.206 18.931 -5.556 1.00 17.25 N ATOM 838 CA ARG A 53 26.111 19.970 -6.044 1.00 19.58 C ATOM 839 C ARG A 53 27.493 19.419 -6.400 1.00 19.14 C ATOM 840 O ARG A 53 28.105 19.894 -7.379 1.00 18.79 O ATOM 841 CB ARG A 53 26.365 20.989 -4.925 1.00 21.70 C ATOM 842 CG ARG A 53 27.106 22.225 -5.375 1.00 24.59 C ATOM 843 CD ARG A 53 26.494 23.431 -4.716 1.00 26.49 C ATOM 844 NE ARG A 53 26.503 23.143 -3.308 1.00 30.03 N ATOM 845 CZ ARG A 53 25.536 23.635 -2.543 1.00 30.47 C ATOM 846 NH1 ARG A 53 24.554 24.368 -3.034 1.00 31.82 N ATOM 847 NH2 ARG A 53 25.533 23.348 -1.271 1.00 30.70 N ATOM 848 D ARG A 53 24.877 19.095 -4.635 1.00 17.26 D ATOM 849 HA ARG A 53 25.631 20.419 -6.896 1.00 19.36 H ATOM 850 HB2 ARG A 53 25.336 21.264 -4.675 1.00 21.99 H ATOM 851 HB3 ARG A 53 26.827 20.450 -4.106 1.00 22.43 H ATOM 852 HG2 ARG A 53 28.119 22.368 -5.525 1.00 24.05 H ATOM 853 HG3 ARG A 53 26.672 22.362 -6.390 1.00 23.86 H ATOM 854 HD2 ARG A 53 27.053 24.242 -5.072 1.00 27.41 H ATOM 855 HD3 ARG A 53 25.499 23.574 -5.080 1.00 27.53 H ATOM 856 DE ARG A 53 27.225 22.565 -2.844 1.00 30.30 D ATOM 857 DH11 ARG A 53 23.854 24.661 -2.321 1.00 30.67 D ATOM 858 DH12 ARG A 53 24.517 24.609 -4.036 1.00 30.96 D ATOM 859 DH21 ARG A 53 26.264 22.781 -0.865 1.00 31.15 D ATOM 860 DH22 ARG A 53 24.762 23.749 -0.724 1.00 31.05 D ATOM 861 N THR A 54 28.014 18.446 -5.647 1.00 16.27 N ATOM 862 CA THR A 54 29.317 17.889 -5.933 1.00 15.50 C ATOM 863 C THR A 54 29.360 16.811 -7.019 1.00 14.44 C ATOM 864 O THR A 54 30.323 16.753 -7.836 1.00 14.74 O ATOM 865 CB THR A 54 29.884 17.308 -4.599 1.00 16.69 C ATOM 866 OG1 THR A 54 29.915 18.356 -3.628 1.00 17.09 O ATOM 867 CG2 THR A 54 31.252 16.617 -4.794 1.00 16.12 C ATOM 868 D THR A 54 27.440 18.111 -4.892 1.00 18.36 D ATOM 869 HA THR A 54 30.069 18.613 -6.258 1.00 15.14 H ATOM 870 HB THR A 54 29.173 16.550 -4.194 1.00 16.74 H ATOM 871 DG1 THR A 54 29.012 18.597 -3.318 1.00 16.70 D ATOM 872 HG21 THR A 54 31.801 17.152 -5.610 1.00 17.37 H ATOM 873 HG22 THR A 54 31.759 16.514 -3.853 1.00 17.09 H ATOM 874 HG23 THR A 54 31.026 15.693 -5.309 1.00 17.52 H ATOM 875 N CYS A 55 28.364 15.919 -6.980 1.00 12.64 N ATOM 876 CA CYS A 55 28.337 14.779 -7.839 1.00 14.57 C ATOM 877 C CYS A 55 27.258 14.663 -8.899 1.00 16.68 C ATOM 878 O CYS A 55 27.484 13.831 -9.733 1.00 17.00 O ATOM 879 CB CYS A 55 28.265 13.520 -6.968 1.00 13.88 C ATOM 880 SG CYS A 55 29.664 13.161 -5.893 1.00 13.03 S ATOM 881 D CYS A 55 27.614 15.974 -6.323 1.00 14.99 D ATOM 882 HA CYS A 55 29.253 14.775 -8.417 1.00 14.34 H ATOM 883 HB2 CYS A 55 27.388 13.519 -6.349 1.00 13.38 H ATOM 884 HB3 CYS A 55 28.059 12.720 -7.695 1.00 13.88 H ATOM 885 N GLY A 56 26.248 15.435 -8.766 1.00 22.23 N ATOM 886 CA GLY A 56 25.221 15.180 -9.791 1.00 26.06 C ATOM 887 C GLY A 56 25.286 15.905 -11.139 1.00 29.57 C ATOM 888 O GLY A 56 26.220 16.540 -11.584 1.00 31.26 O ATOM 889 D GLY A 56 26.124 16.072 -8.024 1.00 18.76 D ATOM 890 HA2 GLY A 56 25.526 14.160 -10.093 1.00 25.90 H ATOM 891 HA3 GLY A 56 24.206 15.027 -9.457 1.00 26.16 H ATOM 892 N GLY A 57 24.141 15.735 -11.766 1.00 36.75 N ATOM 893 CA GLY A 57 23.532 16.179 -13.038 1.00 40.04 C ATOM 894 C GLY A 57 21.982 15.948 -12.990 1.00 43.19 C ATOM 895 O GLY A 57 21.139 16.112 -12.036 1.00 44.36 O ATOM 896 D GLY A 57 23.416 15.164 -11.269 1.00 32.31 D ATOM 897 HA2 GLY A 57 23.651 17.180 -13.336 1.00 40.07 H ATOM 898 HA3 GLY A 57 23.890 15.539 -13.849 1.00 40.01 H ATOM 899 N ALA A 58 21.533 15.450 -14.175 1.00 46.32 N ATOM 900 CA ALA A 58 20.058 15.148 -14.143 1.00 46.11 C ATOM 901 C ALA A 58 20.005 13.727 -14.727 1.00 47.14 C ATOM 902 O ALA A 58 20.352 13.531 -15.922 1.00 47.19 O ATOM 903 CB ALA A 58 19.337 16.385 -14.585 1.00 45.68 C ATOM 904 OXT ALA A 58 19.665 12.821 -13.923 1.00 48.98 O ATOM 905 D ALA A 58 22.084 15.237 -14.992 1.00 44.06 D ATOM 906 HA ALA A 58 19.960 14.987 -13.050 1.00 46.35 H ATOM 907 HB1 ALA A 58 19.978 17.245 -14.640 1.00 46.47 H ATOM 908 HB2 ALA A 58 18.939 16.200 -15.586 1.00 46.26 H ATOM 909 HB3 ALA A 58 18.454 16.576 -13.973 1.00 46.28 H TER 910 ALA A 58 HETATM 911 P PO4 A 70 32.672 12.772 10.325 0.65 25.52 P HETATM 912 O1 PO4 A 70 33.530 14.005 10.556 0.65 26.69 O HETATM 913 O2 PO4 A 70 31.499 12.810 11.272 0.65 25.31 O HETATM 914 O3 PO4 A 70 32.136 12.729 8.909 0.65 24.51 O HETATM 915 O4 PO4 A 70 33.561 11.570 10.555 0.65 23.64 O HETATM 916 UNK UNX A 324 23.599 13.195 -7.043 1.00 45.42 X HETATM 917 O DOD A 80 23.194 15.839 8.222 0.40 22.37 O HETATM 918 D1 DOD A 80 23.286 16.842 8.165 0.40 22.61 D HETATM 919 D2 DOD A 80 24.153 15.561 8.326 0.40 22.60 D HETATM 920 O DOD A 101 22.510 21.082 -4.729 1.00 36.16 O HETATM 921 D1 DOD A 101 21.831 21.235 -5.370 1.00 35.79 D HETATM 922 D2 DOD A 101 23.104 20.367 -4.949 1.00 35.47 D HETATM 923 O DOD A 102 32.400 2.989 17.428 0.80 18.44 O HETATM 924 D1 DOD A 102 33.257 2.902 16.959 0.80 19.80 D HETATM 925 D2 DOD A 102 32.345 2.270 18.071 0.80 19.39 D HETATM 926 O DOD A 105 32.325 18.662 -7.849 1.00 32.19 O HETATM 927 D1 DOD A 105 31.835 17.834 -8.008 1.00 30.47 D HETATM 928 D2 DOD A 105 31.833 19.268 -8.402 1.00 30.09 D HETATM 929 O DOD A 110 37.328 8.721 -0.765 0.85 24.80 O HETATM 930 D1 DOD A 110 37.884 7.962 -0.994 0.85 28.72 D HETATM 931 D2 DOD A 110 36.474 8.348 -1.051 0.85 28.38 D HETATM 932 O DOD A 111 32.894 6.077 -0.473 1.00 17.11 O HETATM 933 D1 DOD A 111 33.120 6.673 -1.189 1.00 17.18 D HETATM 934 D2 DOD A 111 32.082 5.642 -0.714 1.00 18.37 D HETATM 935 O DOD A 112 31.242 6.845 1.776 1.00 12.53 O HETATM 936 D1 DOD A 112 31.797 6.338 1.211 1.00 12.31 D HETATM 937 D2 DOD A 112 30.886 7.631 1.374 1.00 11.82 D HETATM 938 O DOD A 113 32.081 7.266 4.248 1.00 10.62 O HETATM 939 D1 DOD A 113 31.885 7.136 3.273 1.00 10.81 D HETATM 940 D2 DOD A 113 31.780 6.400 4.490 1.00 10.32 D HETATM 941 O DOD A 116 21.627 2.820 1.964 0.45 18.18 O HETATM 942 D1 DOD A 116 22.311 2.168 1.795 0.45 15.16 D HETATM 943 D2 DOD A 116 21.898 3.682 1.661 0.45 13.72 D HETATM 944 O DOD A 117 23.450 1.914 4.826 0.85 21.21 O HETATM 945 D1 DOD A 117 24.325 1.628 5.014 0.85 18.34 D HETATM 946 D2 DOD A 117 22.978 2.382 5.498 0.85 16.27 D HETATM 947 O DOD A 119 24.933 8.699 -12.566 1.00 26.51 O HETATM 948 D1 DOD A 119 25.519 9.416 -12.334 1.00 24.40 D HETATM 949 D2 DOD A 119 25.041 7.808 -12.205 1.00 23.04 D HETATM 950 O DOD A 121 27.178 1.079 11.930 1.00 44.15 O HETATM 951 D1 DOD A 121 27.529 1.514 12.731 1.00 41.94 D HETATM 952 D2 DOD A 121 27.890 1.374 11.346 1.00 42.42 D HETATM 953 O DOD A 122 32.824 4.006 10.705 1.00 11.08 O HETATM 954 D1 DOD A 122 32.037 4.312 10.212 1.00 14.93 D HETATM 955 D2 DOD A 122 33.527 4.614 10.375 1.00 12.63 D HETATM 956 O DOD A 125 23.228 10.145 14.693 1.00 37.43 O HETATM 957 D1 DOD A 125 23.474 11.090 14.612 1.00 38.73 D HETATM 958 D2 DOD A 125 23.557 9.618 15.413 1.00 38.14 D HETATM 959 O DOD A 126 21.709 13.163 -11.285 1.00 45.53 O HETATM 960 D1 DOD A 126 21.371 12.655 -10.542 1.00 40.21 D HETATM 961 D2 DOD A 126 22.643 12.914 -11.319 1.00 40.01 D HETATM 962 O DOD A 127 25.304 13.841 10.064 1.00 31.39 O HETATM 963 D1 DOD A 127 24.713 13.795 9.294 1.00 29.74 D HETATM 964 D2 DOD A 127 24.901 13.162 10.650 1.00 30.13 D HETATM 965 O DOD A 129 21.978 10.502 12.070 1.00 22.99 O HETATM 966 D1 DOD A 129 21.026 10.401 12.238 1.00 21.72 D HETATM 967 D2 DOD A 129 22.220 11.424 12.257 1.00 22.25 D HETATM 968 O DOD A 133 37.476 9.724 11.502 0.75 22.01 O HETATM 969 D1 DOD A 133 37.584 9.982 12.425 0.75 19.51 D HETATM 970 D2 DOD A 133 36.539 9.976 11.345 0.75 19.51 D HETATM 971 O DOD A 134 34.490 11.060 -13.079 0.70 44.32 O HETATM 972 D1 DOD A 134 34.746 11.987 -12.978 0.70 42.77 D HETATM 973 D2 DOD A 134 33.653 10.980 -12.612 0.70 42.52 D HETATM 974 O DOD A 138 28.177 17.517 3.360 1.00 25.45 O HETATM 975 D1 DOD A 138 27.742 18.283 3.058 1.00 23.32 D HETATM 976 D2 DOD A 138 29.101 17.401 3.251 1.00 23.72 D HETATM 977 O DOD A 140 30.541 15.267 12.774 1.00 36.43 O HETATM 978 D1 DOD A 140 29.677 15.607 12.991 1.00 36.77 D HETATM 979 D2 DOD A 140 31.088 15.976 12.426 1.00 36.78 D HETATM 980 O DOD A 143 28.284 5.454 -6.397 1.00 27.22 O HETATM 981 D1 DOD A 143 28.234 4.659 -5.833 1.00 32.37 D HETATM 982 D2 DOD A 143 27.991 6.122 -5.773 1.00 31.67 D HETATM 983 O DOD A 144 17.474 21.217 4.158 1.00 42.30 O HETATM 984 D1 DOD A 144 18.268 20.904 3.726 1.00 40.47 D HETATM 985 D2 DOD A 144 16.993 21.816 3.609 1.00 40.56 D HETATM 986 O DOD A 145 38.592 14.977 -3.873 1.00 29.91 O HETATM 987 D1 DOD A 145 37.993 15.743 -3.880 1.00 31.95 D HETATM 988 D2 DOD A 145 38.520 14.611 -4.764 1.00 33.00 D HETATM 989 O DOD A 146 39.369 6.894 -8.744 1.00 41.67 O HETATM 990 D1 DOD A 146 39.454 6.652 -9.672 1.00 36.52 D HETATM 991 D2 DOD A 146 40.233 6.697 -8.383 1.00 37.22 D HETATM 992 O DOD A 156 30.562 -0.831 11.569 0.85 29.85 O HETATM 993 D1 DOD A 156 30.253 0.047 11.849 0.85 31.06 D HETATM 994 D2 DOD A 156 30.819 -0.652 10.650 0.85 30.89 D HETATM 995 O DOD A 157 35.840 10.917 9.802 1.00 23.72 O HETATM 996 D1 DOD A 157 35.118 11.562 9.768 1.00 25.45 D HETATM 997 D2 DOD A 157 36.435 11.166 9.095 1.00 25.05 D HETATM 998 O DOD A 158 32.417 -0.400 5.440 0.50 21.01 O HETATM 999 D1 DOD A 158 33.309 -0.402 5.914 0.50 20.94 D HETATM 1000 D2 DOD A 158 31.836 -0.783 6.158 0.50 20.72 D HETATM 1001 O DOD A 159 30.427 -0.255 3.808 0.50 26.42 O HETATM 1002 D1 DOD A 159 30.982 -0.258 2.963 0.50 26.94 D HETATM 1003 D2 DOD A 159 31.146 -0.594 4.435 0.50 26.51 D HETATM 1004 O DOD A 160 36.062 5.979 -8.634 1.00 41.31 O HETATM 1005 D1 DOD A 160 35.305 6.506 -8.327 1.00 40.68 D HETATM 1006 D2 DOD A 160 36.596 5.892 -7.843 1.00 40.44 D HETATM 1007 O DOD A 200 19.702 17.251 3.159 1.00 19.29 O HETATM 1008 D1 DOD A 200 18.842 16.821 3.395 1.00 20.94 D HETATM 1009 D2 DOD A 200 20.251 16.690 3.724 1.00 21.48 D HETATM 1010 O DOD A 201 38.290 5.419 5.139 0.45 14.23 O HETATM 1011 D1 DOD A 201 38.695 6.270 5.301 0.45 11.92 D HETATM 1012 D2 DOD A 201 38.934 4.728 5.353 0.45 12.39 D HETATM 1013 O DOD A 202 20.841 18.058 5.892 1.00 42.73 O HETATM 1014 D1 DOD A 202 20.670 18.727 5.224 1.00 41.57 D HETATM 1015 D2 DOD A 202 20.910 17.173 5.525 1.00 41.34 D HETATM 1016 O DOD A 203 35.858 -1.262 7.228 1.00 26.79 O HETATM 1017 D1 DOD A 203 36.279 -0.389 7.191 1.00 24.31 D HETATM 1018 D2 DOD A 203 36.182 -1.468 8.110 1.00 25.43 D HETATM 1019 O DOD A 204 39.380 8.361 4.115 0.70 28.37 O HETATM 1020 D1 DOD A 204 39.408 7.760 3.358 0.70 29.87 D HETATM 1021 D2 DOD A 204 38.462 8.655 4.217 0.70 30.08 D HETATM 1022 O DOD A 205 19.638 4.554 4.804 1.00 41.42 O HETATM 1023 D1 DOD A 205 18.798 4.746 4.362 1.00 41.56 D HETATM 1024 D2 DOD A 205 19.565 3.636 5.102 1.00 41.35 D HETATM 1025 O DOD A 209 27.016 14.177 11.548 0.55 23.66 O HETATM 1026 D1 DOD A 209 26.247 13.668 11.322 0.55 23.22 D HETATM 1027 D2 DOD A 209 27.150 14.829 10.861 0.55 23.19 D HETATM 1028 O DOD A 210 32.524 1.944 -8.668 0.55 28.00 O HETATM 1029 D1 DOD A 210 32.097 1.168 -8.326 0.55 24.83 D HETATM 1030 D2 DOD A 210 33.318 2.192 -8.183 0.55 24.43 D HETATM 1031 O DOD A 211 30.420 20.407 -9.327 1.00 50.37 O HETATM 1032 D1 DOD A 211 30.380 19.438 -9.416 1.00 50.49 D HETATM 1033 D2 DOD A 211 29.504 20.587 -9.585 1.00 50.62 D HETATM 1034 O DOD A 212 38.417 11.372 -7.271 1.00 37.18 O HETATM 1035 D1 DOD A 212 38.648 12.325 -7.203 1.00 35.24 D HETATM 1036 D2 DOD A 212 39.030 10.978 -6.635 1.00 35.81 D HETATM 1037 O DOD A 214 15.928 7.068 -4.160 0.80 33.49 O HETATM 1038 D1 DOD A 214 15.833 6.849 -5.089 0.80 30.73 D HETATM 1039 D2 DOD A 214 15.838 7.998 -3.965 0.80 30.42 D HETATM 1040 O DOD A 216 20.369 6.458 13.462 0.75 29.01 O HETATM 1041 D1 DOD A 216 20.426 6.571 14.416 0.75 29.73 D HETATM 1042 D2 DOD A 216 21.310 6.715 13.308 0.75 30.07 D HETATM 1043 O DOD A 217 20.372 9.135 14.450 1.00 45.82 O HETATM 1044 D1 DOD A 217 20.014 9.262 13.565 1.00 47.54 D HETATM 1045 D2 DOD A 217 20.713 8.233 14.501 1.00 46.99 D HETATM 1046 O DOD A 218 34.848 -2.506 13.144 0.60 23.45 O HETATM 1047 D1 DOD A 218 35.761 -2.257 13.315 0.60 24.59 D HETATM 1048 D2 DOD A 218 34.364 -1.952 13.777 0.60 23.86 D HETATM 1049 O DOD A 219 18.689 3.099 -6.988 0.65 32.86 O HETATM 1050 D1 DOD A 219 18.183 2.627 -6.333 0.65 31.27 D HETATM 1051 D2 DOD A 219 19.292 2.483 -7.421 0.65 31.44 D HETATM 1052 O DOD A 220 34.306 13.635 6.574 0.70 44.72 O HETATM 1053 D1 DOD A 220 34.435 13.156 7.403 0.70 43.71 D HETATM 1054 D2 DOD A 220 33.907 14.473 6.837 0.70 43.25 D HETATM 1055 O DOD A 223 39.704 6.653 -0.920 0.70 27.12 O HETATM 1056 D1 DOD A 223 39.839 5.695 -0.886 0.70 27.44 D HETATM 1057 D2 DOD A 223 40.073 6.944 -0.069 0.70 26.30 D HETATM 1058 O DOD A 225 35.835 1.799 -4.168 0.70 22.62 O HETATM 1059 D1 DOD A 225 35.195 1.203 -4.651 0.70 21.80 D HETATM 1060 D2 DOD A 225 35.838 1.670 -3.184 0.70 22.59 D HETATM 1061 O DOD A 302 23.473 14.023 7.697 0.50 17.94 O HETATM 1062 D1 DOD A 302 23.104 13.994 6.796 0.50 18.22 D HETATM 1063 D2 DOD A 302 23.692 13.105 7.863 0.50 18.44 D HETATM 1064 O DOD A 304 17.425 18.515 0.940 0.60 20.11 O HETATM 1065 D1 DOD A 304 16.690 18.065 1.361 0.60 20.79 D HETATM 1066 D2 DOD A 304 18.107 18.630 1.602 0.60 21.21 D HETATM 1067 O DOD A 310 30.817 21.189 -4.297 0.75 33.44 O HETATM 1068 D1 DOD A 310 31.670 21.225 -4.770 0.75 33.45 D HETATM 1069 D2 DOD A 310 30.745 20.286 -3.971 0.75 33.90 D HETATM 1070 O DOD A 311 29.101 21.433 -2.694 0.75 39.78 O HETATM 1071 D1 DOD A 311 28.810 20.773 -3.335 0.75 40.82 D HETATM 1072 D2 DOD A 311 29.404 20.908 -1.940 0.75 41.00 D HETATM 1073 O DOD A 312 34.385 2.967 -0.675 0.75 49.17 O HETATM 1074 D1 DOD A 312 33.896 2.264 -0.231 0.75 49.99 D HETATM 1075 D2 DOD A 312 35.282 2.635 -0.820 0.75 50.11 D HETATM 1076 O DOD A 313 22.760 12.894 9.757 0.75 34.76 O HETATM 1077 D1 DOD A 313 23.725 12.886 9.820 0.75 32.32 D HETATM 1078 D2 DOD A 313 22.695 12.328 8.975 0.75 32.33 D HETATM 1079 O DOD A 314 29.184 16.951 -10.815 1.00 50.56 O HETATM 1080 D1 DOD A 314 28.486 16.392 -11.157 1.00 49.79 D HETATM 1081 D2 DOD A 314 29.843 17.006 -11.516 1.00 50.11 D HETATM 1082 O DOD A 315 37.208 17.290 -2.722 0.75 35.00 O HETATM 1083 D1 DOD A 315 36.748 17.851 -2.066 0.75 33.32 D HETATM 1084 D2 DOD A 315 37.034 16.398 -2.381 0.75 33.28 D HETATM 1085 O DOD A 316 39.924 5.096 15.153 0.75 91.84 O HETATM 1086 D1 DOD A 316 40.240 5.673 15.857 0.75 91.50 D HETATM 1087 D2 DOD A 316 39.075 4.751 15.456 0.75 91.50 D HETATM 1088 O DOD A 317 24.792 1.584 -6.585 1.00 53.91 O HETATM 1089 D1 DOD A 317 24.014 2.025 -6.941 1.00 52.72 D HETATM 1090 D2 DOD A 317 25.404 2.307 -6.419 1.00 53.49 D HETATM 1091 O DOD A 318 29.052 21.202 9.370 0.75 46.66 O HETATM 1092 D1 DOD A 318 28.463 20.601 9.828 0.75 44.03 D HETATM 1093 D2 DOD A 318 29.833 20.748 9.033 0.75 44.42 D HETATM 1094 O DOD A 319 31.855 0.163 0.605 0.75 42.28 O HETATM 1095 D1 DOD A 319 30.944 -0.153 0.702 0.75 40.63 D HETATM 1096 D2 DOD A 319 31.809 1.074 0.885 0.75 40.72 D HETATM 1097 O DOD A 320 17.490 9.671 -3.504 0.75 50.06 O HETATM 1098 D1 DOD A 320 17.844 10.566 -3.494 0.75 49.93 D HETATM 1099 D2 DOD A 320 16.796 9.717 -2.837 0.75 50.26 D HETATM 1100 O DOD A 321 23.571 -0.806 13.870 0.50 28.53 O HETATM 1101 D1 DOD A 321 24.067 -1.107 14.640 0.50 28.83 D HETATM 1102 D2 DOD A 321 23.508 -1.626 13.366 0.50 27.58 D HETATM 1103 O DOD A 322 30.284 21.588 -6.518 0.75 52.32 O HETATM 1104 D1 DOD A 322 30.165 22.574 -6.795 0.75 50.92 D HETATM 1105 D2 DOD A 322 29.362 21.275 -6.636 0.75 50.63 D CONECT 78 880 CONECT 215 599 CONECT 487 807 CONECT 599 215 CONECT 807 487 CONECT 880 78 CONECT 911 912 913 914 915 CONECT 912 911 CONECT 913 911 CONECT 914 911 CONECT 915 911 MASTER 356 0 2 2 3 0 3 6 523 1 11 5 END If you find results from this site helpful for your research, please cite one of our papers:
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