HEADER DEOXYRIBONUCLEIC ACID 18-AUG-92 DDB004
TITLE CRYSTAL AND MOLECULAR STRUCTURE OF CIS-(PT(NH3)2{D(PGPG)}),
TITLE 2 THE PRINCIPAL ADDUCT FORMED BY CIS-
TITLE 3 DIAMMINEDICHLOROPLATINIUM(II) WITH DNA
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*GP*G)-3');
COMPND 3 CHAIN: A, B, C, D;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS U-DNA, SINGLE STRAND, TETRAMERIC AGGREGATE, COMPLEXED WITH
KEYWDS 2 DRUG
EXPDTA X-RAY DIFFRACTION
AUTHOR S.E.SHERMAN,D.GIBSON,A.H.-J.WANG,S.J.LIPPARD
REVDAT 2 21-SEP-01 5
REVDAT 1 18-AUG-92 0
JRNL AUTH S.E.SHERMAN,D.GIBSON,A.H.-J.WANG,S.J.LIPPARD
JRNL TITL CRYSTAL AND MOLECULAR STRUCTURE OF
JRNL TITL 2 CIS-(PT(NH3)2{D(PGPG)}), THE PRINCIPAL ADDUCT
JRNL TITL 3 FORMED BY CIS-DIAMMINEDICHLOROPLATINIUM(II) WITH
JRNL TITL 4 DNA
JRNL REF J.AM.CHEM.SOC. V. 110 7368 1988
JRNL REFN ASTM JACSAT US ISSN 0002-7863
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH S.E.SHERMAN,D.GIBSON,A.H.-J.WANG,S.J.LIPPARD
REMARK 1 TITL X-RAY STRUCTURE OF THE MAJOR ADDUCT OF THE
REMARK 1 TITL 2 ANTICANCER DRUG CISPLATIN WITH DNA:
REMARK 1 TITL 3 CIS(PT(NH3)2(D(PGPG)))
REMARK 1 REF SCIENCE V. 230 412 1985
REMARK 1 REFN ASTM SCIEAS US ISSN 0036-8075
REMARK 2
REMARK 2 RESOLUTION. 0.94 ANGSTROM.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.94
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL
REMARK 3 DATA CUTOFF (SIGMA(F)) : 4.000
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 : 10236
REMARK 3
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) : 0.082
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 : 0
REMARK 3 NUCLEIC ACID ATOMS : 180
REMARK 3 HETEROGEN ATOMS : 12
REMARK 3 SOLVENT ATOMS : 36
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
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 NULL COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998
REMARK 103
REMARK 103 THERE ARE NON-WATSON-CRICK HYDROGEN BONDS BETWEEN THE
REMARK 103 FOLLOWING ATOMS:
REMARK 103 N3 G C 6 AND N2 G D 8
REMARK 103 N2 G C 6 AND N3 G D 8
REMARK 103 N3 G D 8 AND N2 G C 6
REMARK 103 N2 G D 8 AND N3 G C 6
REMARK 105
REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS
REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY
REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING
REMARK 105 OXYGEN ATOM IS LABELLED O4* INSTEAD OF O1*.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : NULL
REMARK 200 TEMPERATURE (KELVIN) : 289.0
REMARK 200 PH : 3.80
REMARK 200 NUMBER OF CRYSTALS USED : NULL
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : N
REMARK 200 RADIATION SOURCE : NULL
REMARK 200 BEAMLINE : NULL
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.5400
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : DIFFRACTOMETER
REMARK 200 DETECTOR MANUFACTURER : NICOLET P3
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL
REMARK 200 DATA SCALING SOFTWARE : NULL
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 10236
REMARK 200 RESOLUTION RANGE HIGH (A) : 0.940
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 <I/SIGMA(I)> 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 <I/SIGMA(I)> FOR SHELL : NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
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 (%): NULL
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: MPD, GLYCINE_HCL, NACL, MGCL2
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,-Y,Z
REMARK 290 3555 1/2-X,1/2+Y,-Z
REMARK 290 4555 1/2+X,1/2-Y,-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 0.00000
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 15.66300
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 17.83950
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 15.66300
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 17.83950
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 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT
REMARK 300 WHICH CONSISTS OF 4 CHAIN(S). SEE REMARK 350 FOR
REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S).
REMARK 350
REMARK 350 GENERATING THE BIOMOLECULE
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 APPLY THE FOLLOWING TO CHAINS: A, B, C, D
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 375
REMARK 375 SPECIAL POSITION
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL
REMARK 375 POSITIONS.
REMARK 375
REMARK 375 ATOM RES CSSEQI
REMARK 375 HOH 30 LIES ON A SPECIAL POSITION.
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
REMARK 500 O HOH 22 O HOH 31 2.03
REMARK 525
REMARK 525 SOLVENT
REMARK 525 THE FOLLOWING SOLVENT MOLECULES LIE FARTHER THAN EXPECTED
REMARK 525 FROM THE PROTEIN OR NUCLEIC ACID MOLECULE AND MAY BE
REMARK 525 ASSOCIATED WITH A SYMMETRY RELATED MOLECULE (M=MODEL
REMARK 525 NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE
REMARK 525 NUMBER; I=INSERTION CODE):
REMARK 525
REMARK 525 M RES CSSEQI
REMARK 525 0 HOH 18 DISTANCE = 7.13 ANGSTROMS
REMARK 525 0 HOH 31 DISTANCE = 5.23 ANGSTROMS
SEQRES 1 A 2 G G
SEQRES 1 B 2 G G
SEQRES 1 C 2 G G
SEQRES 1 D 2 G G
HET CPT 9 3
HET CPT 10 3
HET CPT 11 3
HET CPT 12 3
HET GLY 39 5
HET GLY 40 5
HETNAM CPT CIS-PLATINUM-(NH3)2
HETNAM GLY GLYCINE
HETSYN CPT CIS-DIAMMINE-PLATINUM(II)
FORMUL 5 CPT 4(H6 N2 PT1)
FORMUL 9 GLY 2(C2 H5 N1 O2)
FORMUL 11 HOH *26(H2 O1)
CRYST1 31.326 35.679 19.504 90.00 90.00 90.00 P 21 21 2 16
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 0.031922 0.000000 0.000000 0.00000
SCALE2 0.000000 0.028028 0.000000 0.00000
SCALE3 0.000000 0.000000 0.051272 0.00000
ATOM 1 O3P G A 1 10.588 22.324 0.706 1.00 10.00 O
ATOM 2 P G A 1 12.107 22.610 1.149 1.00 10.00 P
ATOM 3 O1P G A 1 12.145 24.026 1.812 1.00 10.00 O
ATOM 4 O2P G A 1 12.653 21.532 1.993 1.00 10.00 O
ATOM 5 O5* G A 1 12.862 22.738 -0.283 1.00 10.00 O
ATOM 6 C5* G A 1 14.172 23.063 -0.254 1.00 10.00 C
ATOM 7 C4* G A 1 14.833 22.185 -1.326 1.00 10.00 C
ATOM 8 O4* G A 1 14.889 20.879 -0.948 1.00 10.00 O
ATOM 9 C3* G A 1 14.228 22.410 -2.656 1.00 10.00 C
ATOM 10 O3* G A 1 14.936 23.370 -3.505 1.00 10.00 O
ATOM 11 C2* G A 1 14.448 21.033 -3.238 1.00 10.00 C
ATOM 12 C1* G A 1 14.394 20.127 -2.026 1.00 10.00 C
ATOM 13 N9 G A 1 13.038 19.638 -1.802 1.00 10.00 N
ATOM 14 C8 G A 1 11.941 20.462 -2.015 1.00 10.00 C
ATOM 15 N7 G A 1 10.842 19.641 -1.693 1.00 10.00 N
ATOM 16 C5 G A 1 11.327 18.460 -1.172 1.00 10.00 C
ATOM 17 C6 G A 1 10.707 17.336 -0.657 1.00 10.00 C
ATOM 18 O6 G A 1 9.482 17.194 -0.507 1.00 10.00 O
ATOM 19 N1 G A 1 11.575 16.345 -0.330 1.00 10.00 N
ATOM 20 C2 G A 1 12.931 16.441 -0.484 1.00 10.00 C
ATOM 21 N2 G A 1 13.611 15.328 -0.068 1.00 10.00 N
ATOM 22 N3 G A 1 13.570 17.476 -0.923 1.00 10.00 N
ATOM 23 C4 G A 1 12.743 18.514 -1.256 1.00 10.00 C
ATOM 24 P G A 2 14.097 24.365 -4.427 1.00 10.00 P
ATOM 25 O1P G A 2 15.074 25.207 -5.227 1.00 10.00 O
ATOM 26 O2P G A 2 13.032 25.072 -3.667 1.00 10.00 O
ATOM 27 O5* G A 2 13.310 23.313 -5.420 1.00 10.00 O
ATOM 28 C5* G A 2 13.815 22.656 -6.475 1.00 10.00 C
ATOM 29 C4* G A 2 12.499 22.471 -7.470 1.00 10.00 C
ATOM 30 O4* G A 2 12.239 21.011 -6.633 1.00 10.00 O
ATOM 31 C3* G A 2 11.465 23.370 -7.353 1.00 10.00 C
ATOM 32 O3* G A 2 11.716 22.795 -9.069 1.00 10.00 O
ATOM 33 C2* G A 2 10.397 22.535 -7.158 1.00 10.00 C
ATOM 34 C1* G A 2 11.011 21.183 -6.963 1.00 10.00 C
ATOM 35 N9 G A 2 10.134 20.537 -5.925 1.00 10.00 N
ATOM 36 C8 G A 2 9.890 20.986 -4.683 1.00 10.00 C
ATOM 37 N7 G A 2 9.213 20.105 -3.983 1.00 10.00 N
ATOM 38 C5 G A 2 9.141 18.874 -4.732 1.00 10.00 C
ATOM 39 C6 G A 2 8.568 17.654 -4.513 1.00 10.00 C
ATOM 40 O6 G A 2 7.944 17.258 -3.481 1.00 10.00 O
ATOM 41 N1 G A 2 8.740 16.833 -5.576 1.00 10.00 N
ATOM 42 C2 G A 2 9.232 17.169 -6.791 1.00 10.00 C
ATOM 43 N2 G A 2 9.147 16.230 -7.648 1.00 10.00 N
ATOM 44 N3 G A 2 9.717 18.421 -7.074 1.00 10.00 N
ATOM 45 C4 G A 2 9.636 19.210 -5.968 1.00 10.00 C
TER 46 G A 2
ATOM 47 O3P G B 3 10.278 14.018 0.337 1.00 10.00 O
ATOM 48 P G B 3 10.889 12.652 0.531 1.00 10.00 P
ATOM 49 O1P G B 3 9.984 11.778 1.439 1.00 10.00 O
ATOM 50 O2P G B 3 11.171 11.831 -0.733 1.00 10.00 O
ATOM 51 O5* G B 3 12.258 12.998 1.328 1.00 10.00 O
ATOM 52 C5* G B 3 13.201 11.985 1.578 1.00 10.00 C
ATOM 53 C4* G B 3 13.996 12.316 2.807 1.00 10.00 C
ATOM 54 O4* G B 3 14.463 13.690 2.631 1.00 10.00 O
ATOM 55 C3* G B 3 13.285 12.202 4.041 1.00 10.00 C
ATOM 56 O3* G B 3 13.621 11.003 4.704 1.00 10.00 O
ATOM 57 C2* G B 3 13.768 13.440 4.765 1.00 10.00 C
ATOM 58 C1* G B 3 14.087 14.421 3.766 1.00 10.00 C
ATOM 59 N9 G B 3 12.869 15.246 3.485 1.00 10.00 N
ATOM 60 C8 G B 3 11.594 14.803 3.669 1.00 10.00 C
ATOM 61 N7 G B 3 10.776 15.795 3.419 1.00 10.00 N
ATOM 62 C5 G B 3 11.540 16.933 2.967 1.00 10.00 C
ATOM 63 C6 G B 3 11.243 18.214 2.434 1.00 10.00 C
ATOM 64 O6 G B 3 10.128 18.632 2.266 1.00 10.00 O
ATOM 65 N1 G B 3 12.324 18.956 2.212 1.00 10.00 N
ATOM 66 C2 G B 3 13.639 18.478 2.366 1.00 10.00 C
ATOM 67 N2 G B 3 14.554 19.384 2.028 1.00 10.00 N
ATOM 68 N3 G B 3 13.981 17.269 2.699 1.00 10.00 N
ATOM 69 C4 G B 3 12.834 16.462 2.965 1.00 10.00 C
ATOM 70 P G B 4 12.549 10.251 5.527 1.00 10.00 P
ATOM 71 O1P G B 4 13.238 9.095 6.130 1.00 10.00 O
ATOM 72 O2P G B 4 11.353 10.154 4.720 1.00 10.00 O
ATOM 73 O5* G B 4 12.230 11.382 6.612 0.54 10.00 O
ATOM 74 C5* G B 4 13.094 11.560 7.823 1.00 10.00 C
ATOM 75 C4* G B 4 11.089 11.917 8.894 0.46 10.00 C
ATOM 76 O4* G B 4 11.544 13.476 8.307 1.00 10.00 O
ATOM 77 C3* G B 4 9.930 11.346 9.537 1.00 10.00 C
ATOM 78 O3* G B 4 10.413 12.099 10.961 1.00 10.00 O
ATOM 79 C2* G B 4 9.169 12.909 9.108 1.00 10.00 C
ATOM 80 C1* G B 4 10.300 14.004 8.894 1.00 10.00 C
ATOM 81 N9 G B 4 9.811 15.003 7.696 1.00 10.00 N
ATOM 82 C8 G B 4 9.561 14.539 6.436 1.00 10.00 C
ATOM 83 N7 G B 4 9.125 15.620 5.678 1.00 10.00 N
ATOM 84 C5 G B 4 9.370 16.783 6.477 1.00 10.00 C
ATOM 85 C6 G B 4 9.153 18.079 6.222 1.00 10.00 C
ATOM 86 O6 G B 4 9.175 18.639 5.171 1.00 10.00 O
ATOM 87 N1 G B 4 9.448 18.824 7.376 1.00 10.00 N
ATOM 88 C2 G B 4 9.689 18.353 8.660 1.00 10.00 C
ATOM 89 N2 G B 4 9.874 19.167 9.594 1.00 10.00 N
ATOM 90 N3 G B 4 9.871 17.094 8.892 1.00 10.00 N
ATOM 91 C4 G B 4 9.670 16.320 7.841 1.00 10.00 C
TER 92 G B 4
ATOM 93 O3P G C 5 7.966 14.229 -4.835 1.00 10.00 O
ATOM 94 P G C 5 8.120 13.101 -5.734 1.00 10.00 P
ATOM 95 O1P G C 5 8.358 13.415 -7.158 1.00 10.00 O
ATOM 96 O2P G C 5 9.219 12.092 -5.328 1.00 10.00 O
ATOM 97 O5* G C 5 6.741 12.249 -5.518 1.00 10.00 O
ATOM 98 C5* G C 5 6.563 10.968 -6.241 1.00 10.00 C
ATOM 99 C4* G C 5 5.839 10.051 -5.233 1.00 10.00 C
ATOM 100 O4* G C 5 6.754 9.833 -4.086 1.00 10.00 O
ATOM 101 C3* G C 5 4.652 10.636 -4.778 1.00 10.00 C
ATOM 102 O3* G C 5 3.462 10.361 -5.500 1.00 10.00 O
ATOM 103 C2* G C 5 4.552 9.733 -3.394 1.00 10.00 C
ATOM 104 C1* G C 5 5.977 9.655 -2.894 1.00 10.00 C
ATOM 105 N9 G C 5 6.168 10.868 -2.118 1.00 10.00 N
ATOM 106 C8 G C 5 6.281 12.245 -2.282 1.00 10.00 C
ATOM 107 N7 G C 5 6.378 12.973 -1.315 1.00 10.00 N
ATOM 108 C5 G C 5 6.569 12.060 -0.234 1.00 10.00 C
ATOM 109 C6 G C 5 6.732 12.241 1.229 1.00 10.00 C
ATOM 110 O6 G C 5 6.701 13.240 1.794 1.00 10.00 O
ATOM 111 N1 G C 5 6.741 11.043 1.892 1.00 10.00 N
ATOM 112 C2 G C 5 6.629 9.769 1.248 1.00 10.00 C
ATOM 113 N2 G C 5 6.629 8.695 2.048 1.00 10.00 N
ATOM 114 N3 G C 5 6.475 9.533 0.023 1.00 10.00 N
ATOM 115 C4 G C 5 6.334 10.679 -0.819 1.00 10.00 C
ATOM 116 P G C 6 2.656 11.635 -6.042 1.00 10.00 P
ATOM 117 O1P G C 6 1.701 11.039 -6.963 1.00 10.00 O
ATOM 118 O2P G C 6 3.562 12.884 -6.397 1.00 10.00 O
ATOM 119 O5* G C 6 2.008 12.291 -4.739 1.00 10.00 O
ATOM 120 C5* G C 6 1.159 11.489 -3.998 1.00 10.00 C
ATOM 121 C4* G C 6 0.407 12.345 -2.965 1.00 10.00 C
ATOM 122 O4* G C 6 1.341 12.944 -2.048 1.00 10.00 O
ATOM 123 C3* G C 6 0.000 13.629 -3.881 1.00 10.00 C
ATOM 124 O3* G C 6 -1.598 14.232 -3.257 1.00 10.00 O
ATOM 125 C2* G C 6 0.940 14.757 -3.121 1.00 10.00 C
ATOM 126 C1* G C 6 1.012 14.182 -1.736 1.00 10.00 C
ATOM 127 N9 G C 6 2.440 14.728 -1.237 1.00 10.00 N
ATOM 128 C8 G C 6 3.671 14.389 -1.697 1.00 10.00 C
ATOM 129 N7 G C 6 4.552 14.814 -0.817 1.00 10.00 N
ATOM 130 C5 G C 6 3.837 15.445 0.195 1.00 10.00 C
ATOM 131 C6 G C 6 4.254 16.120 1.404 1.00 10.00 C
ATOM 132 O6 G C 6 5.448 16.580 1.718 1.00 10.00 O
ATOM 133 N1 G C 6 3.164 16.519 2.237 1.00 10.00 N
ATOM 134 C2 G C 6 1.942 16.173 1.872 1.00 10.00 C
ATOM 135 N2 G C 6 1.059 16.634 2.926 1.00 10.00 N
ATOM 136 N3 G C 6 1.513 15.627 0.858 1.00 10.00 N
ATOM 137 C4 G C 6 2.456 15.217 0.039 1.00 10.00 C
TER 138 G C 6
ATOM 139 O3P G D 7 9.135 21.429 6.801 1.00 10.00 O
ATOM 140 P G D 7 9.341 22.592 7.681 1.00 10.00 P
ATOM 141 O1P G D 7 9.345 22.189 9.050 1.00 10.00 O
ATOM 142 O2P G D 7 10.413 23.537 7.470 1.00 10.00 O
ATOM 143 O5* G D 7 8.054 23.548 7.476 1.00 10.00 O
ATOM 144 C5* G D 7 8.007 24.758 8.114 1.00 10.00 C
ATOM 145 C4* G D 7 6.804 25.689 7.412 1.00 10.00 C
ATOM 146 O4* G D 7 7.559 26.024 6.148 1.00 10.00 O
ATOM 147 C3* G D 7 5.563 24.861 7.002 1.00 10.00 C
ATOM 148 O3* G D 7 4.570 25.100 8.102 1.00 10.00 O
ATOM 149 C2* G D 7 5.297 25.739 5.949 1.00 10.00 C
ATOM 150 C1* G D 7 6.594 26.185 5.149 1.00 10.00 C
ATOM 151 N9 G D 7 6.857 25.000 4.117 1.00 10.00 N
ATOM 152 C8 G D 7 7.092 23.730 4.447 1.00 10.00 C
ATOM 153 N7 G D 7 7.039 22.931 3.364 1.00 10.00 N
ATOM 154 C5 G D 7 6.735 23.773 2.261 1.00 10.00 C
ATOM 155 C6 G D 7 6.719 23.627 0.885 1.00 10.00 C
ATOM 156 O6 G D 7 6.879 22.653 0.302 1.00 10.00 O
ATOM 157 N1 G D 7 6.372 24.800 0.218 1.00 10.00 N
ATOM 158 C2 G D 7 6.224 26.131 0.741 1.00 10.00 C
ATOM 159 N2 G D 7 6.065 27.095 -0.020 1.00 10.00 N
ATOM 160 N3 G D 7 6.278 26.310 2.103 1.00 10.00 N
ATOM 161 C4 G D 7 6.741 25.107 2.809 1.00 10.00 C
ATOM 162 P G D 8 3.919 23.716 8.595 1.00 10.00 P
ATOM 163 O1P G D 8 3.045 24.165 9.615 1.00 10.00 O
ATOM 164 O2P G D 8 4.824 22.717 8.660 1.00 10.00 O
ATOM 165 O5* G D 8 3.070 23.152 7.236 1.00 10.00 O
ATOM 166 C5* G D 8 2.161 24.190 6.846 1.00 10.00 C
ATOM 167 C4* G D 8 1.215 23.045 6.007 1.00 10.00 C
ATOM 168 O4* G D 8 1.911 22.685 4.747 1.00 10.00 O
ATOM 169 C3* G D 8 1.002 21.693 6.690 1.00 10.00 C
ATOM 170 O3* G D 8 -0.457 21.233 6.378 1.00 10.00 O
ATOM 171 C2* G D 8 1.948 20.526 6.007 1.00 10.00 C
ATOM 172 C1* G D 8 1.773 21.340 4.622 1.00 10.00 C
ATOM 173 N9 G D 8 3.035 21.054 3.700 1.00 10.00 N
ATOM 174 C8 G D 8 4.292 21.461 4.076 1.00 10.00 C
ATOM 175 N7 G D 8 5.112 20.911 3.099 1.00 10.00 N
ATOM 176 C5 G D 8 4.376 20.323 2.036 1.00 10.00 C
ATOM 177 C6 G D 8 4.690 19.713 0.829 1.00 10.00 C
ATOM 178 O6 G D 8 5.827 19.420 0.415 1.00 10.00 O
ATOM 179 N1 G D 8 3.505 19.245 0.189 1.00 10.00 N
ATOM 180 C2 G D 8 2.271 19.384 0.683 1.00 10.00 C
ATOM 181 N2 G D 8 1.403 19.024 -0.150 1.00 10.00 N
ATOM 182 N3 G D 8 2.005 19.977 1.824 1.00 10.00 N
ATOM 183 C4 G D 8 3.057 20.369 2.477 1.00 10.00 C
TER 184 G D 8
HETATM 185 PT1 CPT 9 8.931 20.201 -1.952 1.00 10.00 PT
HETATM 186 N1 CPT 9 8.759 20.362 0.060 1.00 10.00 N
HETATM 187 N2 CPT 9 7.004 20.787 -2.235 1.00 10.00 N
HETATM 188 PT1 CPT 10 8.790 15.631 3.755 1.00 10.00 PT
HETATM 189 N1 CPT 10 8.449 15.613 1.779 1.00 10.00 N
HETATM 190 N2 CPT 10 6.779 15.224 4.135 1.00 10.00 N
HETATM 191 PT1 CPT 11 6.503 14.875 -1.254 1.00 10.00 PT
HETATM 192 N1 CPT 11 8.483 14.807 -1.902 1.00 10.00 N
HETATM 193 N2 CPT 11 6.550 16.908 -1.176 1.00 10.00 N
HETATM 194 PT1 CPT 12 7.167 21.004 3.261 1.00 10.00 PT
HETATM 195 N1 CPT 12 9.216 21.183 3.602 1.00 10.00 N
HETATM 196 N2 CPT 12 7.230 18.949 3.230 1.00 10.00 N
HETATM 197 N GLY 39 10.588 -0.553 4.739 1.00 10.00 N
HETATM 198 CA GLY 39 12.405 -0.464 4.544 1.00 10.00 C
HETATM 199 C GLY 39 12.299 0.182 2.984 1.00 10.00 C
HETATM 200 O GLY 39 11.447 0.228 2.231 1.00 10.00 O
HETATM 201 OXT GLY 39 13.523 0.296 2.711 1.00 10.00 O
HETATM 202 N GLY 40 27.576 2.754 3.918 1.00 10.00 N
HETATM 203 CA GLY 40 28.745 2.872 5.071 1.00 10.00 C
HETATM 204 C GLY 40 28.610 1.295 5.621 1.00 10.00 C
HETATM 205 O GLY 40 29.165 0.407 5.053 1.00 10.00 O
HETATM 206 OXT GLY 40 28.551 1.217 6.992 1.00 10.00 O
HETATM 207 O HOH 13 7.393 22.310 10.474 1.00 10.00 O
HETATM 208 O HOH 14 6.262 21.054 6.746 1.00 10.00 O
HETATM 209 O HOH 15 5.908 18.371 5.793 1.00 10.00 O
HETATM 210 O HOH 16 3.292 17.879 4.817 1.00 10.00 O
HETATM 211 O HOH 17 10.043 2.437 4.778 1.00 10.00 O
HETATM 212 O HOH 18 10.713 32.207 4.531 1.00 10.00 O
HETATM 213 O HOH 19 10.015 24.201 4.057 1.00 10.00 O
HETATM 214 O HOH 20 9.695 12.167 4.014 1.00 10.00 O
HETATM 215 O HOH 21 4.871 5.702 3.206 1.00 10.00 O
HETATM 216 O HOH 22 2.569 12.274 2.654 1.00 10.00 O
HETATM 217 O HOH 23 6.290 6.019 0.917 1.00 10.00 O
HETATM 218 O HOH 24 11.951 25.992 0.527 1.00 10.00 O
HETATM 219 O HOH 25 6.206 29.243 2.773 1.00 10.00 O
HETATM 220 O HOH 26 8.928 5.994 2.594 1.00 10.00 O
HETATM 221 O HOH 27 10.463 8.463 2.614 1.00 10.00 O
HETATM 222 O HOH 28 14.723 26.117 2.594 1.00 10.00 O
HETATM 223 O HOH 29 13.376 26.749 -1.658 1.00 10.00 O
HETATM 224 O HOH 30 15.663 0.000 4.720 1.00 10.00 O
HETATM 225 O HOH 31 2.349 11.845 4.624 1.00 10.00 O
HETATM 226 O HOH 32 7.017 6.601 4.780 1.00 10.00 O
HETATM 227 O HOH 33 7.089 11.574 5.091 1.00 10.00 O
HETATM 228 O HOH 34 11.465 26.367 -5.305 1.00 10.00 O
HETATM 229 O HOH 35 1.441 17.083 6.144 1.00 10.00 O
HETATM 230 O HOH 36 13.502 22.371 4.449 1.00 10.00 O
HETATM 231 O HOH 37 1.848 27.009 9.071 1.00 10.00 O
HETATM 232 O HOH 38 -1.629 10.597 -7.921 1.00 10.00 O
CONECT 185 186 187
CONECT 186 185
CONECT 187 185
CONECT 188 189 190
CONECT 189 188
CONECT 190 188
CONECT 191 192 193
CONECT 192 191
CONECT 193 191
CONECT 194 195 196
CONECT 195 194
CONECT 196 194
MASTER 241 0 6 0 0 0 0 6 228 4 12 4
END