HEADER DEOXYRIBONUCLEIC ACID 06-JUN-91 DDB005 TITLE MOLECULAR STRUCTURE OF THE COMPLEX FORMED BETWEEN THE TITLE 2 ANTICANCER DRUG CISPLATIN AND D(PGPG): C2221 CRYSTAL FORM 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 M.COLL,S.E.SHERMAN,D.GIBSON,S.J.LIPPARD,A.H.-J.WANG REVDAT 2 21-SEP-01 5 REVDAT 1 06-JUN-91 0 JRNL AUTH M.COLL,S.E.SHERMAN,D.GIBSON,S.J.LIPPARD,A.H.-J.WANG JRNL TITL MOLECULAR STRUCTURE OF THE COMPLEX FORMED BETWEEN JRNL TITL 2 THE ANTICANCER DRUG CISPLATIN AND D(PGPG): C2221 JRNL TITL 3 CRYSTAL FORM JRNL REF J.BIOMOL.STRUCT.DYN. V. 8 315 1990 JRNL REFN ASTM JBSDD6 US ISSN 0739-1102 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH S.E.SHERMAN,D.GIBSON,A.H.-J.WANG,S.J.LIPPARD REMARK 1 TITL CRYSTAL AND MOLECULAR STRUCTURE OF REMARK 1 TITL 2 CIS-[PT(NH3)2{D(PGPG)}], THE PRINCIPAL ADDUCT REMARK 1 TITL 3 FORMED BY CIS-DIAMMINEDICHLOROPLATINIUM(II) WITH REMARK 1 TITL 4 DNA REMARK 1 REF J.AM.CHEM.SOC. V. 110 7368 1988 REMARK 1 REFN ASTM JACSAT US ISSN 0002-7863 REMARK 2 REMARK 2 RESOLUTION. 1.37 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : SHELX-76 REMARK 3 AUTHORS : G.M.SHELDRICK REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.37 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : NULL REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF). REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.110 REMARK 3 FREE R VALUE (NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL REMARK 3 REMARK 3 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : NULL REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : NULL REMARK 3 FREE R VALUE (F>4SIG(F)) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : 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 : 56 REMARK 3 REMARK 3 MODEL REFINEMENT. REMARK 3 OCCUPANCY SUM OF NON-HYDROGEN ATOMS : NULL REMARK 3 OCCUPANCY SUM OF HYDROGEN ATOMS : NULL REMARK 3 NUMBER OF DISCRETELY DISORDERED RESIDUES : NULL REMARK 3 NUMBER OF LEAST-SQUARES PARAMETERS : NULL REMARK 3 NUMBER OF RESTRAINTS : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. REMARK 3 BOND LENGTHS (A) : NULL REMARK 3 ANGLE DISTANCES (A) : NULL REMARK 3 SIMILAR DISTANCES (NO TARGET VALUES) (A) : NULL REMARK 3 DISTANCES FROM RESTRAINT PLANES (A) : NULL REMARK 3 ZERO CHIRAL VOLUMES (A**3) : NULL REMARK 3 NON-ZERO CHIRAL VOLUMES (A**3) : NULL REMARK 3 ANTI-BUMPING DISTANCE RESTRAINTS (A) : NULL REMARK 3 RIGID-BOND ADP COMPONENTS (A**2) : NULL REMARK 3 SIMILAR ADP COMPONENTS (A**2) : NULL REMARK 3 APPROXIMATELY ISOTROPIC ADPS (A**2) : NULL REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED: NULL REMARK 3 REMARK 3 STEREOCHEMISTRY TARGET VALUES : NULL REMARK 3 SPECIAL CASE: NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 NULL COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 102 REMARK 102 BASES G A 1 AND G B 3 ARE MISPAIRED. REMARK 103 REMARK 103 THERE ARE NON-WATSON-CRICK HYDROGEN BONDS BETWEEN THE REMARK 103 FOLLOWING ATOMS: REMARK 103 N2 G A 1 AND N3 G B 3 REMARK 103 N3 G A 1 AND N2 G B 3 REMARK 103 N2 G A 2 AND N3 G A 2 REMARK 103 N3 G A 2 AND N2 G A 2 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) : 293.0 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) : 0.7100 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : DIFFRACTOMETER REMARK 200 DETECTOR MANUFACTURER : ENRAF-NONIUS CAD4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 2233 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.370 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 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: 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 REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,1/2+Z REMARK 290 3555 -X,Y,1/2-Z REMARK 290 4555 X,-Y,-Z REMARK 290 5555 1/2+X,1/2+Y,Z REMARK 290 6555 1/2-X,1/2-Y,1/2+Z REMARK 290 7555 1/2-X,1/2+Y,1/2-Z REMARK 290 8555 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 20.62500 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 20.62500 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 15.27500 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 16.95000 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 15.27500 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 16.95000 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 20.62500 REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 15.27500 REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 16.95000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 20.62500 REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 15.27500 REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 16.95000 REMARK 290 SMTRY3 8 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 18 LIES ON A SPECIAL POSITION. 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 O HOH 21 O HOH 21 4575 1.60 REMARK 500 O HOH 52 O HOH 52 3655 1.88 REMARK 500 O HOH 17 O HOH 19 4565 1.89 REMARK 500 O HOH 33 O HOH 53 5455 1.92 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 17 DISTANCE = 8.07 ANGSTROMS REMARK 525 0 HOH 29 DISTANCE = 6.34 ANGSTROMS REMARK 525 0 HOH 44 DISTANCE = 6.86 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 54 5 HET GLY 55 5 HET GLY 56 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 3(C2 H5 N1 O2) FORMUL 12 HOH *41(H2 O1) CRYST1 30.550 33.900 41.250 90.00 90.00 90.00 C 2 2 21 32 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 0.032733 0.000000 0.000000 0.00000 SCALE2 0.000000 0.029499 0.000000 0.00000 SCALE3 0.000000 0.000000 0.024242 0.00000 ATOM 1 O3P G A 1 12.229 18.889 10.799 1.00 10.00 O ATOM 2 P G A 1 11.585 20.279 10.700 1.00 10.00 P ATOM 3 O1P G A 1 10.060 20.181 10.502 1.00 10.00 O ATOM 4 O2P G A 1 11.786 21.150 11.954 1.00 10.00 O ATOM 5 O5* G A 1 12.266 20.930 9.438 1.00 10.00 O ATOM 6 C5* G A 1 13.662 21.330 9.500 1.00 10.00 C ATOM 7 C4* G A 1 14.242 20.896 8.167 1.00 10.00 C ATOM 8 O4* G A 1 14.313 19.425 8.267 1.00 10.00 O ATOM 9 C3* G A 1 13.515 21.215 6.905 1.00 10.00 C ATOM 10 O3* G A 1 13.879 22.476 6.262 1.00 10.00 O ATOM 11 C2* G A 1 13.784 19.974 6.010 1.00 10.00 C ATOM 12 C1* G A 1 14.007 18.886 6.992 1.00 10.00 C ATOM 13 N9 G A 1 12.770 18.099 7.272 1.00 10.00 N ATOM 14 C8 G A 1 11.508 18.564 7.037 1.00 10.00 C ATOM 15 N7 G A 1 10.543 17.845 7.442 1.00 10.00 N ATOM 16 C5 G A 1 11.282 16.638 7.928 1.00 10.00 C ATOM 17 C6 G A 1 10.851 15.421 8.440 1.00 10.00 C ATOM 18 O6 G A 1 9.727 14.943 8.617 1.00 10.00 O ATOM 19 N1 G A 1 11.856 14.526 8.733 1.00 10.00 N ATOM 20 C2 G A 1 13.194 14.882 8.638 1.00 10.00 C ATOM 21 N2 G A 1 14.026 13.919 9.067 1.00 10.00 N ATOM 22 N3 G A 1 13.628 16.045 8.180 1.00 10.00 N ATOM 23 C4 G A 1 12.651 16.896 7.854 1.00 10.00 C ATOM 24 P G A 2 12.739 23.327 5.515 1.00 10.00 P ATOM 25 O1P G A 2 13.353 24.591 4.900 1.00 10.00 O ATOM 26 O2P G A 2 11.804 23.727 6.604 1.00 10.00 O ATOM 27 O5* G A 2 12.193 22.428 4.356 1.00 10.00 O ATOM 28 C5* G A 2 12.706 22.303 3.073 1.00 10.00 C ATOM 29 C4* G A 2 11.774 21.618 2.075 1.00 10.00 C ATOM 30 O4* G A 2 11.426 20.357 2.611 1.00 10.00 O ATOM 31 C3* G A 2 10.479 22.364 1.708 1.00 10.00 C ATOM 32 O3* G A 2 10.280 22.476 0.309 1.00 10.00 O ATOM 33 C2* G A 2 9.431 21.537 2.384 1.00 10.00 C ATOM 34 C1* G A 2 10.011 20.164 2.355 1.00 10.00 C ATOM 35 N9 G A 2 9.532 19.265 3.432 1.00 10.00 N ATOM 36 C8 G A 2 9.238 19.520 4.744 1.00 10.00 C ATOM 37 N7 G A 2 8.722 18.543 5.412 1.00 10.00 N ATOM 38 C5 G A 2 8.798 17.476 4.443 1.00 10.00 C ATOM 39 C6 G A 2 8.426 16.106 4.558 1.00 10.00 C ATOM 40 O6 G A 2 8.071 15.475 5.482 1.00 10.00 O ATOM 41 N1 G A 2 8.447 15.469 3.337 1.00 10.00 N ATOM 42 C2 G A 2 8.875 16.014 2.178 1.00 10.00 C ATOM 43 N2 G A 2 8.924 15.170 1.126 1.00 10.00 N ATOM 44 N3 G A 2 9.263 17.286 2.025 1.00 10.00 N ATOM 45 C4 G A 2 9.211 17.937 3.226 1.00 10.00 C TER 46 G A 2 ATOM 47 O3P G B 3 17.640 11.062 12.136 1.00 10.00 O ATOM 48 P G B 3 18.868 10.794 11.109 1.00 10.00 P ATOM 49 O1P G B 3 19.589 12.106 11.397 1.00 10.00 O ATOM 50 O2P G B 3 19.683 9.621 11.579 1.00 10.00 O ATOM 51 O5* G B 3 18.290 10.601 9.719 1.00 10.00 O ATOM 52 C5* G B 3 17.035 9.861 9.558 1.00 10.00 C ATOM 53 C4* G B 3 16.408 10.299 8.254 1.00 10.00 C ATOM 54 O4* G B 3 16.124 11.668 8.209 1.00 10.00 O ATOM 55 C3* G B 3 17.285 10.000 7.037 1.00 10.00 C ATOM 56 O3* G B 3 16.986 8.685 6.596 1.00 10.00 O ATOM 57 C2* G B 3 16.839 11.089 6.047 1.00 10.00 C ATOM 58 C1* G B 3 16.537 12.221 6.905 1.00 10.00 C ATOM 59 N9 G B 3 17.756 12.936 7.322 1.00 10.00 N ATOM 60 C8 G B 3 19.002 12.367 7.400 1.00 10.00 C ATOM 61 N7 G B 3 19.919 13.065 7.970 1.00 10.00 N ATOM 62 C5 G B 3 19.158 14.279 8.333 1.00 10.00 C ATOM 63 C6 G B 3 19.589 15.472 8.918 1.00 10.00 C ATOM 64 O6 G B 3 20.704 15.821 9.356 1.00 10.00 O ATOM 65 N1 G B 3 18.547 16.374 9.166 1.00 10.00 N ATOM 66 C2 G B 3 17.246 16.099 8.807 1.00 10.00 C ATOM 67 N2 G B 3 16.448 17.123 9.096 1.00 10.00 N ATOM 68 N3 G B 3 16.824 14.984 8.192 1.00 10.00 N ATOM 69 C4 G B 3 17.857 14.119 8.007 1.00 10.00 C ATOM 70 P G B 4 18.070 7.675 6.027 1.00 10.00 P ATOM 71 O1P G B 4 17.383 6.288 5.928 1.00 10.00 O ATOM 72 O2P G B 4 21.923 7.499 7.136 1.00 10.00 O ATOM 73 O5* G B 4 18.611 8.238 4.719 1.00 10.00 O ATOM 74 C5* G B 4 18.107 9.204 3.828 1.00 10.00 C ATOM 75 C4* G B 4 19.115 9.577 2.772 1.00 10.00 C ATOM 76 O4* G B 4 19.635 10.892 3.032 1.00 10.00 O ATOM 77 C3* G B 4 20.346 8.695 2.611 1.00 10.00 C ATOM 78 O3* G B 4 20.643 8.455 1.233 1.00 10.00 O ATOM 79 C2* G B 4 21.474 9.472 3.288 1.00 10.00 C ATOM 80 C1* G B 4 21.122 10.896 3.061 1.00 10.00 C ATOM 81 N9 G B 4 21.501 11.885 4.096 1.00 10.00 N ATOM 82 C8 G B 4 21.626 11.757 5.416 1.00 10.00 C ATOM 83 N7 G B 4 21.981 12.906 5.969 1.00 10.00 N ATOM 84 C5 G B 4 21.858 13.855 5.074 1.00 10.00 C ATOM 85 C6 G B 4 22.048 15.275 5.165 1.00 10.00 C ATOM 86 O6 G B 4 22.173 15.879 6.233 1.00 10.00 O ATOM 87 N1 G B 4 21.926 15.855 3.952 1.00 10.00 N ATOM 88 C2 G B 4 21.672 15.214 2.809 1.00 10.00 C ATOM 89 N2 G B 4 21.617 15.882 1.642 1.00 10.00 N ATOM 90 N3 G B 4 21.541 13.862 2.665 1.00 10.00 N ATOM 91 C4 G B 4 21.629 13.258 3.857 1.00 10.00 C TER 92 G B 4 ATOM 93 O3P G C 5 9.526 10.882 2.619 1.00 10.00 O ATOM 94 P G C 5 8.135 11.689 2.405 1.00 10.00 P ATOM 95 O1P G C 5 8.212 12.211 1.039 1.00 10.00 O ATOM 96 O2P G C 5 8.135 12.858 3.333 1.00 10.00 O ATOM 97 O5* G C 5 6.950 10.662 2.727 1.00 10.00 O ATOM 98 C5* G C 5 6.532 9.699 1.679 1.00 10.00 C ATOM 99 C4* G C 5 5.844 8.604 2.479 1.00 10.00 C ATOM 100 O4* G C 5 6.660 8.289 3.568 1.00 10.00 O ATOM 101 C3* G C 5 4.549 8.990 3.189 1.00 10.00 C ATOM 102 O3* G C 5 3.385 8.973 2.388 1.00 10.00 O ATOM 103 C2* G C 5 4.454 8.011 4.381 1.00 10.00 C ATOM 104 C1* G C 5 5.957 7.905 4.702 1.00 10.00 C ATOM 105 N9 G C 5 6.211 8.848 5.787 1.00 10.00 N ATOM 106 C8 G C 5 6.370 10.238 5.651 1.00 10.00 C ATOM 107 N7 G C 5 6.510 10.790 6.777 1.00 10.00 N ATOM 108 C5 G C 5 6.458 9.834 7.747 1.00 10.00 C ATOM 109 C6 G C 5 6.581 9.817 9.137 1.00 10.00 C ATOM 110 O6 G C 5 6.776 10.773 9.875 1.00 10.00 O ATOM 111 N1 G C 5 6.535 8.566 9.731 1.00 10.00 N ATOM 112 C2 G C 5 6.348 7.417 9.001 1.00 10.00 C ATOM 113 N2 G C 5 6.290 6.390 9.871 1.00 10.00 N ATOM 114 N3 G C 5 6.217 7.373 7.681 1.00 10.00 N ATOM 115 C4 G C 5 6.293 8.600 7.107 1.00 10.00 C ATOM 116 P G C 6 2.606 10.397 2.260 1.00 10.00 P ATOM 117 O1P G C 6 1.518 10.316 1.250 1.00 10.00 O ATOM 118 O2P G C 6 3.675 11.343 1.827 1.00 10.00 O ATOM 119 O5* G C 6 2.077 10.628 3.721 1.00 10.00 O ATOM 120 C5* G C 6 1.084 9.692 4.261 1.00 10.00 C ATOM 121 C4* G C 6 0.315 10.394 5.334 1.00 10.00 C ATOM 122 O4* G C 6 1.124 10.529 6.505 1.00 10.00 O ATOM 123 C3* G C 6 -0.192 11.807 5.037 1.00 10.00 C ATOM 124 O3* G C 6 -1.396 12.143 5.759 1.00 10.00 O ATOM 125 C2* G C 6 1.026 12.611 5.519 1.00 10.00 C ATOM 126 C1* G C 6 1.198 11.906 6.868 1.00 10.00 C ATOM 127 N9 G C 6 2.429 12.228 7.549 1.00 10.00 N ATOM 128 C8 G C 6 3.690 12.262 7.012 1.00 10.00 C ATOM 129 N7 G C 6 4.631 12.726 7.792 1.00 10.00 N ATOM 130 C5 G C 6 3.962 13.096 8.947 1.00 10.00 C ATOM 131 C6 G C 6 4.323 13.736 10.135 1.00 10.00 C ATOM 132 O6 G C 6 5.520 14.028 10.535 1.00 10.00 O ATOM 133 N1 G C 6 3.373 14.021 11.047 1.00 10.00 N ATOM 134 C2 G C 6 2.013 13.726 10.733 1.00 10.00 C ATOM 135 N2 G C 6 1.250 14.045 11.802 1.00 10.00 N ATOM 136 N3 G C 6 1.579 13.136 9.673 1.00 10.00 N ATOM 137 C4 G C 6 2.554 12.896 8.778 1.00 10.00 C TER 138 G C 6 ATOM 139 O3P G D 7 20.914 20.574 3.919 1.00 10.00 O ATOM 140 P G D 7 21.837 19.448 3.358 1.00 10.00 P ATOM 141 O1P G D 7 21.822 18.455 4.509 1.00 10.00 O ATOM 142 O2P G D 7 21.837 18.954 2.005 1.00 10.00 O ATOM 143 O5* G D 7 23.368 20.228 3.564 1.00 10.00 O ATOM 144 C5* G D 7 23.447 21.445 2.789 1.00 10.00 C ATOM 145 C4* G D 7 24.229 22.432 3.630 1.00 10.00 C ATOM 146 O4* G D 7 23.627 22.835 4.806 1.00 10.00 O ATOM 147 C3* G D 7 25.619 21.876 4.109 1.00 10.00 C ATOM 148 O3* G D 7 26.472 21.760 3.015 1.00 10.00 O ATOM 149 C2* G D 7 25.931 22.937 5.189 1.00 10.00 C ATOM 150 C1* G D 7 24.556 23.147 5.812 1.00 10.00 C ATOM 151 N9 G D 7 24.333 22.164 6.893 1.00 10.00 N ATOM 152 C8 G D 7 23.890 20.879 6.761 1.00 10.00 C ATOM 153 N7 G D 7 23.814 20.289 7.953 1.00 10.00 N ATOM 154 C5 G D 7 24.165 21.218 8.881 1.00 10.00 C ATOM 155 C6 G D 7 24.333 21.194 10.267 1.00 10.00 C ATOM 156 O6 G D 7 24.165 20.259 11.080 1.00 10.00 O ATOM 157 N1 G D 7 24.752 22.394 10.845 1.00 10.00 N ATOM 158 C2 G D 7 25.039 23.469 10.123 1.00 10.00 C ATOM 159 N2 G D 7 25.457 24.564 10.754 1.00 10.00 N ATOM 160 N3 G D 7 24.962 23.550 8.799 1.00 10.00 N ATOM 161 C4 G D 7 24.565 22.381 8.233 1.00 10.00 C ATOM 162 P G D 8 27.413 20.415 2.694 1.00 10.00 P ATOM 163 O1P G D 8 28.182 20.957 1.510 1.00 10.00 O ATOM 164 O2P G D 8 26.524 19.347 2.190 1.00 10.00 O ATOM 165 O5* G D 8 28.155 20.140 3.997 1.00 10.00 O ATOM 166 C5* G D 8 29.331 21.032 4.327 1.00 10.00 C ATOM 167 C4* G D 8 30.006 20.292 5.437 1.00 10.00 C ATOM 168 O4* G D 8 29.056 20.218 6.538 1.00 10.00 O ATOM 169 C3* G D 8 30.474 18.862 5.231 1.00 10.00 C ATOM 170 O3* G D 8 31.809 18.740 5.800 1.00 10.00 O ATOM 171 C2* G D 8 29.465 18.025 5.981 1.00 10.00 C ATOM 172 C1* G D 8 29.206 18.947 7.165 1.00 10.00 C ATOM 173 N9 G D 8 27.993 18.597 7.916 1.00 10.00 N ATOM 174 C8 G D 8 26.688 18.604 7.400 1.00 10.00 C ATOM 175 N7 G D 8 25.778 18.136 8.258 1.00 10.00 N ATOM 176 C5 G D 8 26.569 17.703 9.323 1.00 10.00 C ATOM 177 C6 G D 8 26.264 17.116 10.564 1.00 10.00 C ATOM 178 O6 G D 8 25.048 16.869 10.964 1.00 10.00 O ATOM 179 N1 G D 8 27.238 16.808 11.406 1.00 10.00 N ATOM 180 C2 G D 8 28.567 17.086 11.038 1.00 10.00 C ATOM 181 N2 G D 8 29.499 16.743 11.934 1.00 10.00 N ATOM 182 N3 G D 8 28.943 17.642 9.929 1.00 10.00 N ATOM 183 C4 G D 8 27.941 17.906 9.075 1.00 10.00 C TER 184 G D 8 HETATM 185 PT1 CPT 9 8.536 18.136 7.334 1.00 10.00 PT HETATM 186 N1 CPT 9 8.392 17.882 9.269 1.00 10.00 N HETATM 187 N2 CPT 9 6.571 18.296 6.942 1.00 10.00 N HETATM 188 PT1 CPT 10 21.975 12.868 7.883 1.00 10.00 PT HETATM 189 N1 CPT 10 21.913 13.018 9.917 1.00 10.00 N HETATM 190 N2 CPT 10 23.945 12.685 8.176 1.00 10.00 N HETATM 191 PT1 CPT 11 6.626 12.736 7.305 1.00 10.00 PT HETATM 192 N1 CPT 11 8.624 12.746 7.107 1.00 10.00 N HETATM 193 N2 CPT 11 6.632 14.608 8.167 1.00 10.00 N HETATM 194 PT1 CPT 12 23.780 18.262 8.097 1.00 10.00 PT HETATM 195 N1 CPT 12 21.874 18.316 7.268 1.00 10.00 N HETATM 196 N2 CPT 12 23.542 16.255 8.415 1.00 10.00 N HETATM 197 N GLY 54 26.508 15.835 4.125 1.00 10.00 N HETATM 198 CA GLY 54 26.117 14.668 4.925 1.00 10.00 C HETATM 199 C GLY 54 26.890 14.814 6.204 1.00 10.00 C HETATM 200 O GLY 54 26.340 14.967 7.285 1.00 10.00 O HETATM 201 OXT GLY 54 28.155 14.574 6.126 1.00 10.00 O HETATM 202 N GLY 55 20.044 32.459 3.807 1.00 10.00 N HETATM 203 CA GLY 55 18.608 32.588 4.125 1.00 10.00 C HETATM 204 C GLY 55 18.422 33.046 5.556 1.00 10.00 C HETATM 205 O GLY 55 19.360 32.866 6.377 1.00 10.00 O HETATM 206 OXT GLY 55 17.212 33.093 6.006 1.00 10.00 O HETATM 207 N GLY 56 28.228 29.479 6.670 1.00 10.00 N HETATM 208 CA GLY 56 28.598 29.157 5.259 1.00 10.00 C HETATM 209 C GLY 56 28.170 30.419 4.455 1.00 10.00 C HETATM 210 O GLY 56 28.766 31.473 4.768 1.00 10.00 O HETATM 211 OXT GLY 56 27.489 30.239 3.395 1.00 10.00 O HETATM 212 O HOH 13 17.056 24.032 0.223 1.00 10.00 O HETATM 213 O HOH 14 19.448 21.757 0.157 1.00 10.00 O HETATM 214 O HOH 15 24.192 18.520 0.144 1.00 10.00 O HETATM 215 O HOH 16 28.690 30.998 -1.048 1.00 10.00 O HETATM 216 O HOH 17 28.940 9.011 0.338 1.00 10.00 O HETATM 217 O HOH 18 30.550 9.506 10.313 1.00 10.00 O HETATM 218 O HOH 19 28.094 24.828 1.349 1.00 10.00 O HETATM 219 O HOH 20 15.978 18.252 2.091 1.00 10.00 O HETATM 220 O HOH 21 27.150 33.124 0.202 1.00 10.00 O HETATM 221 O HOH 22 24.180 12.502 3.461 1.00 10.00 O HETATM 222 O HOH 23 19.738 30.913 1.407 1.00 10.00 O HETATM 223 O HOH 24 17.462 5.366 3.362 1.00 10.00 O HETATM 224 O HOH 25 17.914 16.909 4.043 1.00 10.00 O HETATM 225 O HOH 26 20.780 30.025 4.537 1.00 10.00 O HETATM 226 O HOH 27 16.216 23.774 4.603 1.00 10.00 O HETATM 227 O HOH 28 17.246 21.404 3.845 1.00 10.00 O HETATM 228 O HOH 29 20.099 0.664 4.855 1.00 10.00 O HETATM 229 O HOH 30 25.036 18.103 4.352 1.00 10.00 O HETATM 230 O HOH 31 13.992 8.133 5.103 1.00 10.00 O HETATM 231 O HOH 32 18.749 3.895 5.367 1.00 10.00 O HETATM 232 O HOH 33 12.135 25.171 8.436 1.00 10.00 O HETATM 233 O HOH 34 24.455 9.695 6.010 1.00 10.00 O HETATM 234 O HOH 35 9.804 10.231 6.864 1.00 10.00 O HETATM 235 O HOH 36 20.942 21.805 6.427 1.00 10.00 O HETATM 236 O HOH 37 21.183 9.251 8.539 1.00 10.00 O HETATM 237 O HOH 38 15.605 33.168 2.021 1.00 10.00 O HETATM 238 O HOH 39 28.870 31.873 1.881 1.00 10.00 O HETATM 239 O HOH 40 30.403 20.587 -0.920 1.00 10.00 O HETATM 240 O HOH 41 17.444 4.675 9.034 1.00 10.00 O HETATM 241 O HOH 42 16.427 21.211 -1.514 1.00 10.00 O HETATM 242 O HOH 43 18.254 19.872 2.277 1.00 10.00 O HETATM 243 O HOH 44 17.780 0.688 1.992 1.00 10.00 O HETATM 244 O HOH 45 13.854 8.729 7.367 1.00 10.00 O HETATM 245 O HOH 46 23.841 7.163 8.518 1.00 10.00 O HETATM 246 O HOH 47 27.354 10.394 4.620 1.00 10.00 O HETATM 247 O HOH 48 16.531 14.608 5.020 1.00 10.00 O HETATM 248 O HOH 49 17.912 17.957 6.583 1.00 10.00 O HETATM 249 O HOH 50 32.148 8.129 8.419 1.00 10.00 O HETATM 250 O HOH 51 24.892 4.980 6.649 1.00 10.00 O HETATM 251 O HOH 52 15.290 5.848 9.372 1.00 10.00 O HETATM 252 O HOH 53 27.819 9.336 9.950 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 249 0 7 0 0 0 0 6 248 4 12 4 END