Header list of 1nzm.pdb file
Complete list - 23 20 Bytes
HEADER DNA 18-FEB-03 1NZM TITLE NMR STRUCTURE OF THE PARALLEL-STRANDED DNA QUADRUPLEX D(TTAGGGT)4 TITLE 2 COMPLEXED WITH THE TELOMERASE INHIBITOR RHPS4 COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*TP*TP*AP*GP*GP*GP*T)-3'; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS QUADRUPLEX DNA, TELOMERES, TELOMERASE INHIBITION, NMR SPECTROSCOPY, KEYWDS 2 MOLECULAR DYNAMICS, DRUG-DNA INTERACTION, TTAGGGT REPEAT, DNA EXPDTA SOLUTION NMR NUMMDL 10 AUTHOR E.GAVATHIOTIS,R.A.HEALD,M.F.G.STEVENS,M.S.SEARLE REVDAT 3 23-FEB-22 1NZM 1 REMARK LINK REVDAT 2 24-FEB-09 1NZM 1 VERSN REVDAT 1 04-NOV-03 1NZM 0 JRNL AUTH E.GAVATHIOTIS,R.A.HEALD,M.F.G.STEVENS,M.S.SEARLE JRNL TITL DRUG RECOGNITION AND STABILISATION OF THE PARALLEL-STRANDED JRNL TITL 2 DNA QUADRUPLEX D(TTAGGGT)4 CONTAINING THE HUMAN TELOMERIC JRNL TITL 3 REPEAT JRNL REF J.MOL.BIOL. V. 334 25 2003 JRNL REFN ISSN 0022-2836 JRNL PMID 14596797 JRNL DOI 10.1016/J.JMB.2003.09.018 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH E.GAVATHIOTIS,R.A.HEALD,M.F.G.STEVENS,M.S.SEARLE REMARK 1 TITL RECOGNITION AND STABILISATION OF QUADRUPLEX DNA BY A POTENT REMARK 1 TITL 2 NEW TELOMERASE INHIBITOR: NMR STUDIES OF THE 2:1 COMPLEX OF REMARK 1 TITL 3 A PENTACYCLIC METHYLACRIDINIUM CATION WITH (TTAGGGT)4 REMARK 1 REF ANGEW.CHEM.INT.ED.ENGL. V. 40 4749 2001 REMARK 1 REFN ESSN 0570-0833 REMARK 1 DOI 10.1002/1521-3773(20011217)40:24<4749::AID-ANIE4749>3.0.CO;2 REMARK 1 DOI 2 -I REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : ANSIG 3.3, AMBER 6 REMARK 3 AUTHORS : REMARK 3 PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM,FERGUSON,SEIBEL,SINGH, REMARK 3 WEINER,KOLLMAN (AMBER) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A SET OF REMARK 3 668 NOE RESTRAINTS, 161 PER STRAND OF THE QUADRUPLEX DNA REMARK 3 (TTAGGGT)4 AND 24 FOR BOTH RHPS4 LIGANDS.NO HYDROGEN-BOND REMARK 3 RESTRAINTS USED. REMARK 4 REMARK 4 1NZM COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-MAR-03. REMARK 100 THE DEPOSITION ID IS D_1000018391. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 318 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 1.6MM 2:1 RHPS4-D(TTAGGGT)4, 100 REMARK 210 MM KCL, 10 MM K2HPO4 BUFFER, 1 REMARK 210 MM EDTA,90% H2O, 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ REMARK 210 SPECTROMETER MODEL : DRX; AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.7, AMBER 6 REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 10 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D NMR REMARK 210 TECHNIQUES REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. 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: TETRAMERIC 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 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 1 DT A 1 C4 - C5 - C6 ANGL. DEV. = 5.1 DEGREES REMARK 500 1 DT A 1 N3 - C2 - O2 ANGL. DEV. = -4.8 DEGREES REMARK 500 1 DT A 1 N3 - C4 - O4 ANGL. DEV. = 3.8 DEGREES REMARK 500 1 DT A 1 C6 - C5 - C7 ANGL. DEV. = -4.0 DEGREES REMARK 500 1 DT A 2 O4' - C1' - C2' ANGL. DEV. = 6.8 DEGREES REMARK 500 1 DT A 2 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES REMARK 500 1 DT A 2 C4 - C5 - C6 ANGL. DEV. = 5.1 DEGREES REMARK 500 1 DT A 2 C5 - C6 - N1 ANGL. DEV. = -5.2 DEGREES REMARK 500 1 DT A 2 C6 - C5 - C7 ANGL. DEV. = -7.5 DEGREES REMARK 500 1 DA A 3 O4' - C1' - N9 ANGL. DEV. = 6.4 DEGREES REMARK 500 1 DA A 3 N1 - C2 - N3 ANGL. DEV. = -3.7 DEGREES REMARK 500 1 DA A 3 C2 - N3 - C4 ANGL. DEV. = 3.7 DEGREES REMARK 500 1 DA A 3 C4 - C5 - C6 ANGL. DEV. = -4.2 DEGREES REMARK 500 1 DA A 3 C5 - C6 - N1 ANGL. DEV. = 4.9 DEGREES REMARK 500 1 DA A 3 C5 - N7 - C8 ANGL. DEV. = -3.4 DEGREES REMARK 500 1 DA A 3 N1 - C6 - N6 ANGL. DEV. = -9.0 DEGREES REMARK 500 1 DG A 4 O4' - C1' - N9 ANGL. DEV. = 6.3 DEGREES REMARK 500 1 DG A 4 C6 - N1 - C2 ANGL. DEV. = -7.2 DEGREES REMARK 500 1 DG A 4 N1 - C2 - N3 ANGL. DEV. = 5.1 DEGREES REMARK 500 1 DG A 4 C5 - C6 - N1 ANGL. DEV. = 5.2 DEGREES REMARK 500 1 DG A 4 C4 - C5 - N7 ANGL. DEV. = 2.9 DEGREES REMARK 500 1 DG A 4 C5 - N7 - C8 ANGL. DEV. = -5.9 DEGREES REMARK 500 1 DG A 4 N7 - C8 - N9 ANGL. DEV. = 6.4 DEGREES REMARK 500 1 DG A 4 C8 - N9 - C4 ANGL. DEV. = -4.3 DEGREES REMARK 500 1 DG A 4 N3 - C2 - N2 ANGL. DEV. = -5.1 DEGREES REMARK 500 1 DG A 4 C5 - C6 - O6 ANGL. DEV. = -4.9 DEGREES REMARK 500 1 DG A 5 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES REMARK 500 1 DG A 5 C6 - N1 - C2 ANGL. DEV. = -5.3 DEGREES REMARK 500 1 DG A 5 C5 - C6 - N1 ANGL. DEV. = 5.3 DEGREES REMARK 500 1 DG A 5 C5 - C6 - O6 ANGL. DEV. = -5.9 DEGREES REMARK 500 1 DG A 6 C6 - N1 - C2 ANGL. DEV. = -5.3 DEGREES REMARK 500 1 DG A 6 C4 - C5 - C6 ANGL. DEV. = -4.0 DEGREES REMARK 500 1 DG A 6 C5 - C6 - N1 ANGL. DEV. = 5.6 DEGREES REMARK 500 1 DG A 6 C5 - N7 - C8 ANGL. DEV. = -3.6 DEGREES REMARK 500 1 DG A 6 N7 - C8 - N9 ANGL. DEV. = 3.1 DEGREES REMARK 500 1 DT A 7 O4' - C4' - C3' ANGL. DEV. = -4.1 DEGREES REMARK 500 1 DT A 7 C4' - C3' - C2' ANGL. DEV. = 7.4 DEGREES REMARK 500 1 DT A 7 O4' - C1' - C2' ANGL. DEV. = 4.4 DEGREES REMARK 500 1 DT A 7 N1 - C2 - N3 ANGL. DEV. = 4.2 DEGREES REMARK 500 1 DT A 7 C2 - N3 - C4 ANGL. DEV. = -4.0 DEGREES REMARK 500 1 DT A 7 C6 - C5 - C7 ANGL. DEV. = -5.5 DEGREES REMARK 500 1 DT B 8 O4' - C4' - C3' ANGL. DEV. = -2.8 DEGREES REMARK 500 1 DT B 8 C4' - C3' - C2' ANGL. DEV. = 6.2 DEGREES REMARK 500 1 DT B 8 C3' - C2' - C1' ANGL. DEV. = -9.8 DEGREES REMARK 500 1 DT B 8 O4' - C1' - C2' ANGL. DEV. = 4.1 DEGREES REMARK 500 1 DT B 8 O4' - C1' - N1 ANGL. DEV. = 5.6 DEGREES REMARK 500 1 DT B 8 C4 - C5 - C6 ANGL. DEV. = 5.0 DEGREES REMARK 500 1 DT B 8 C5 - C6 - N1 ANGL. DEV. = -6.3 DEGREES REMARK 500 1 DT B 8 C6 - C5 - C7 ANGL. DEV. = -5.4 DEGREES REMARK 500 1 DT B 9 C5' - C4' - O4' ANGL. DEV. = 6.6 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 1472 ANGLE DEVIATIONS. 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 1 DT A 2 0.07 SIDE CHAIN REMARK 500 1 DA A 3 0.10 SIDE CHAIN REMARK 500 1 DG A 4 0.09 SIDE CHAIN REMARK 500 1 DG A 5 0.05 SIDE CHAIN REMARK 500 1 DG A 6 0.07 SIDE CHAIN REMARK 500 1 DA B 10 0.08 SIDE CHAIN REMARK 500 1 DG B 11 0.06 SIDE CHAIN REMARK 500 1 DG B 12 0.10 SIDE CHAIN REMARK 500 1 DG B 13 0.12 SIDE CHAIN REMARK 500 1 DT C 16 0.08 SIDE CHAIN REMARK 500 1 DA C 17 0.09 SIDE CHAIN REMARK 500 1 DG C 18 0.10 SIDE CHAIN REMARK 500 1 DG C 20 0.09 SIDE CHAIN REMARK 500 1 DT C 21 0.14 SIDE CHAIN REMARK 500 1 DT D 22 0.10 SIDE CHAIN REMARK 500 1 DT D 23 0.09 SIDE CHAIN REMARK 500 1 DA D 24 0.07 SIDE CHAIN REMARK 500 1 DG D 26 0.06 SIDE CHAIN REMARK 500 1 DG D 27 0.09 SIDE CHAIN REMARK 500 2 DT A 1 0.11 SIDE CHAIN REMARK 500 2 DA A 3 0.10 SIDE CHAIN REMARK 500 2 DG A 5 0.06 SIDE CHAIN REMARK 500 2 DG A 6 0.10 SIDE CHAIN REMARK 500 2 DT A 7 0.07 SIDE CHAIN REMARK 500 2 DT B 8 0.07 SIDE CHAIN REMARK 500 2 DA B 10 0.07 SIDE CHAIN REMARK 500 2 DG B 11 0.08 SIDE CHAIN REMARK 500 2 DG B 12 0.11 SIDE CHAIN REMARK 500 2 DT C 15 0.07 SIDE CHAIN REMARK 500 2 DA C 17 0.08 SIDE CHAIN REMARK 500 2 DG C 18 0.09 SIDE CHAIN REMARK 500 2 DG C 20 0.07 SIDE CHAIN REMARK 500 2 DT C 21 0.11 SIDE CHAIN REMARK 500 2 DT D 23 0.07 SIDE CHAIN REMARK 500 2 DA D 24 0.09 SIDE CHAIN REMARK 500 2 DG D 25 0.06 SIDE CHAIN REMARK 500 2 DG D 26 0.15 SIDE CHAIN REMARK 500 2 DG D 27 0.14 SIDE CHAIN REMARK 500 3 DT A 2 0.09 SIDE CHAIN REMARK 500 3 DG A 4 0.12 SIDE CHAIN REMARK 500 3 DT A 7 0.10 SIDE CHAIN REMARK 500 3 DT B 8 0.12 SIDE CHAIN REMARK 500 3 DT B 9 0.09 SIDE CHAIN REMARK 500 3 DA B 10 0.09 SIDE CHAIN REMARK 500 3 DG B 11 0.17 SIDE CHAIN REMARK 500 3 DG B 13 0.08 SIDE CHAIN REMARK 500 3 DT B 14 0.13 SIDE CHAIN REMARK 500 3 DT C 16 0.12 SIDE CHAIN REMARK 500 3 DA C 17 0.08 SIDE CHAIN REMARK 500 3 DG C 18 0.14 SIDE CHAIN REMARK 500 REMARK 500 THIS ENTRY HAS 194 PLANE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K D 29 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 4 O6 REMARK 620 2 DG A 5 O6 71.7 REMARK 620 3 DG B 11 O6 67.4 113.3 REMARK 620 4 DG B 12 O6 87.2 63.4 64.2 REMARK 620 5 DG C 18 O6 129.7 158.6 80.8 113.4 REMARK 620 6 DG C 19 O6 143.5 101.5 84.1 59.2 62.6 REMARK 620 7 DG D 25 O6 81.6 111.4 111.9 168.7 75.2 132.0 REMARK 620 8 DG D 26 O6 139.2 72.1 146.5 92.8 87.3 62.7 94.9 REMARK 620 N 1 2 3 4 5 6 7 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 K A 30 K REMARK 620 N RES CSSEQI ATOM REMARK 620 1 DG A 5 O6 REMARK 620 2 DG A 6 O6 64.4 REMARK 620 3 DG B 12 O6 73.4 118.3 REMARK 620 4 DG B 13 O6 99.3 77.6 67.0 REMARK 620 5 DG C 19 O6 105.0 163.6 66.8 117.7 REMARK 620 6 DG C 20 O6 160.6 123.2 87.9 67.8 71.0 REMARK 620 7 DG D 26 O6 69.3 102.3 102.4 166.8 61.5 121.2 REMARK 620 8 DG D 27 O6 117.9 78.4 163.3 119.8 97.3 81.5 72.7 REMARK 620 N 1 2 3 4 5 6 7 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K D 29 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 30 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE LG1 B 31 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE LG1 A 32 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1NP9 RELATED DB: PDB REMARK 900 THE SAME PARALLEL-STRANDED DNA QUADRUPLEX D(TTAGGGT)4 COMPLEXED REMARK 900 WITH A TELOMERASE INHIBITOR DBREF 1NZM A 1 7 PDB 1NZM 1NZM 1 7 DBREF 1NZM B 8 14 PDB 1NZM 1NZM 8 14 DBREF 1NZM C 15 21 PDB 1NZM 1NZM 15 21 DBREF 1NZM D 22 28 PDB 1NZM 1NZM 22 28 SEQRES 1 A 7 DT DT DA DG DG DG DT SEQRES 1 B 7 DT DT DA DG DG DG DT SEQRES 1 C 7 DT DT DA DG DG DG DT SEQRES 1 D 7 DT DT DA DG DG DG DT HET K A 30 1 HET LG1 A 32 43 HET LG1 B 31 43 HET K D 29 1 HETNAM K POTASSIUM ION HETNAM LG1 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2- HETNAM 2 LG1 KL]ACRIDIN-13-IUM FORMUL 5 K 2(K 1+) FORMUL 6 LG1 2(C22 H17 F2 N2 1+) LINK O6 DG A 4 K K D 29 1555 1555 2.59 LINK O6 DG A 5 K K A 30 1555 1555 2.83 LINK O6 DG A 5 K K D 29 1555 1555 2.89 LINK O6 DG A 6 K K A 30 1555 1555 3.01 LINK K K A 30 O6 DG B 12 1555 1555 2.63 LINK K K A 30 O6 DG B 13 1555 1555 2.77 LINK K K A 30 O6 DG C 19 1555 1555 3.19 LINK K K A 30 O6 DG C 20 1555 1555 2.74 LINK K K A 30 O6 DG D 26 1555 1555 2.93 LINK K K A 30 O6 DG D 27 1555 1555 2.57 LINK O6 DG B 11 K K D 29 1555 1555 2.73 LINK O6 DG B 12 K K D 29 1555 1555 3.29 LINK O6 DG C 18 K K D 29 1555 1555 2.67 LINK O6 DG C 19 K K D 29 1555 1555 3.28 LINK O6 DG D 25 K K D 29 1555 1555 2.56 LINK O6 DG D 26 K K D 29 1555 1555 2.67 SITE 1 AC1 8 DG A 4 DG A 5 DG B 11 DG B 12 SITE 2 AC1 8 DG C 18 DG C 19 DG D 25 DG D 26 SITE 1 AC2 8 DG A 5 DG A 6 DG B 12 DG B 13 SITE 2 AC2 8 DG C 19 DG C 20 DG D 26 DG D 27 SITE 1 AC3 7 DG A 6 DT A 7 DG B 13 DT B 14 SITE 2 AC3 7 DT C 21 DG D 27 DT D 28 SITE 1 AC4 8 DA A 3 DG A 4 DA B 10 DG B 11 SITE 2 AC4 8 DA C 17 DG C 18 DA D 24 DG D 25 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 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 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 MODEL 1
Complete list - 23 20 Bytes