Header list of 2pik.pdb file
Complete list - 29 20 Bytes
HEADER DNA 31-DEC-96 2PIK
TITLE CALICHEAMICIN GAMMA1I-DNA COMPLEX, NMR, 6 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA(5'-D(C*AP*CP*TP*CP*CP*TP*GP*GP*TP*TP*TP*TP*
COMPND 3 TP*GP*TP*GP*AP*GP*GP*AP*CP*CP)-3');
COMPND 4 CHAIN: A;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS DEOXYRIBONUCLEIC ACID, CALICHEAMICIN GAMMA1I - DNA COMPLEX, ENEDIYNE
KEYWDS 2 ALIGNMENT IN MINOR GROOVE, SACCHARIDE DNA MINOR GROOVE INTERACTIONS,
KEYWDS 3 INTERMOLECULAR DRUG IODINE-GUANINE AMINO PROTON INTERACTIONS,
KEYWDS 4 SPECIFICITY AND CLEAVAGE PROCESS, DNA
EXPDTA SOLUTION NMR
NUMMDL 6
AUTHOR R.A.KUMAR,N.IKEMOTO,D.J.PATEL
REVDAT 3 29-JUL-20 2PIK 1 COMPND REMARK HETNAM LINK
REVDAT 3 2 1 SITE ATOM
REVDAT 2 24-FEB-09 2PIK 1 VERSN
REVDAT 1 15-MAY-97 2PIK 0
JRNL AUTH R.A.KUMAR,N.IKEMOTO,D.J.PATEL
JRNL TITL SOLUTION STRUCTURE OF THE CALICHEAMICIN GAMMA 1I-DNA
JRNL TITL 2 COMPLEX.
JRNL REF J.MOL.BIOL. V. 265 187 1997
JRNL REFN ISSN 0022-2836
JRNL PMID 9020982
JRNL DOI 10.1006/JMBI.1996.0718
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH N.IKEMOTO,R.A.KUMAR,T.T.LING,G.A.ELLESTAD,S.J.DANISHEFSKY,
REMARK 1 AUTH 2 D.J.PATEL
REMARK 1 TITL CALICHEAMICIN-DNA COMPLEXES: WARHEAD ALIGNMENT AND
REMARK 1 TITL 2 SACCHARIDE RECOGNITION OF THE MINOR GROOVE
REMARK 1 REF PROC.NATL.ACAD.SCI.USA V. 92 10506 1995
REMARK 1 REFN ISSN 0027-8424
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2PIK COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000178474.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 283; 278
REMARK 210 PH : 7.0; 7.0
REMARK 210 IONIC STRENGTH : NULL; NULL
REMARK 210 PRESSURE : NULL; NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 6
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 6
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: NULL
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: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465 MODELS 1-6
REMARK 465 RES C SSSEQI
REMARK 465 DT A 10
REMARK 465 DT A 11
REMARK 465 DT A 12
REMARK 465 DT A 13
REMARK 465 DT A 14
REMARK 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (RES=RESIDUE NAME;
REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 470 MODELS 1-6
REMARK 470 RES CSSEQI ATOMS
REMARK 470 DC A 15 P OP1 OP2
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
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 RES CSSEQI ATM2 DEVIATION
REMARK 500 1 DT A 4 C5' DT A 4 C4' 0.046
REMARK 500 1 DT A 4 N1 DT A 4 C2 0.060
REMARK 500 1 DT A 7 C5' DT A 7 C4' 0.062
REMARK 500 1 DT A 7 N1 DT A 7 C2 0.067
REMARK 500 1 DG A 8 C5' DG A 8 C4' 0.072
REMARK 500 1 DG A 9 C5' DG A 9 C4' 0.047
REMARK 500 1 DA A 17 C5' DA A 17 C4' 0.045
REMARK 500 1 DA A 17 N9 DA A 17 C4 0.044
REMARK 500 1 DG A 18 C5' DG A 18 C4' 0.042
REMARK 500 1 DG A 19 C5' DG A 19 C4' 0.049
REMARK 500 1 DT A 22 C5' DT A 22 C4' 0.068
REMARK 500 1 DT A 22 N1 DT A 22 C2 0.054
REMARK 500 2 DA A 2 C5' DA A 2 C4' 0.043
REMARK 500 2 DC A 3 C5' DC A 3 C4' 0.043
REMARK 500 2 DT A 4 C5' DT A 4 C4' 0.043
REMARK 500 2 DT A 4 N1 DT A 4 C2 0.063
REMARK 500 2 DC A 5 C5' DC A 5 C4' 0.042
REMARK 500 2 DC A 6 C5' DC A 6 C4' 0.043
REMARK 500 2 DT A 7 C5' DT A 7 C4' 0.043
REMARK 500 2 DT A 7 N1 DT A 7 C2 0.054
REMARK 500 2 DG A 9 C5' DG A 9 C4' 0.052
REMARK 500 2 DC A 16 C5' DC A 16 C4' 0.043
REMARK 500 2 DA A 17 C5' DA A 17 C4' 0.047
REMARK 500 2 DA A 17 N9 DA A 17 C4 0.043
REMARK 500 2 DG A 19 C5' DG A 19 C4' 0.042
REMARK 500 2 DA A 20 N9 DA A 20 C4 0.036
REMARK 500 2 DT A 22 C5' DT A 22 C4' 0.048
REMARK 500 2 DT A 22 N1 DT A 22 C2 0.054
REMARK 500 3 DA A 2 C5' DA A 2 C4' 0.047
REMARK 500 3 DA A 2 N9 DA A 2 C4 0.036
REMARK 500 3 DT A 4 N1 DT A 4 C2 0.054
REMARK 500 3 DT A 7 C5' DT A 7 C4' 0.043
REMARK 500 3 DT A 7 N1 DT A 7 C2 0.057
REMARK 500 3 DA A 17 N9 DA A 17 C4 0.038
REMARK 500 3 DG A 18 C5' DG A 18 C4' 0.042
REMARK 500 3 DG A 19 C5' DG A 19 C4' 0.049
REMARK 500 3 DG A 21 C5' DG A 21 C4' 0.044
REMARK 500 3 DT A 22 C5' DT A 22 C4' 0.062
REMARK 500 3 DT A 22 N1 DT A 22 C2 0.055
REMARK 500 4 DC A 3 C5' DC A 3 C4' 0.043
REMARK 500 4 DT A 4 N1 DT A 4 C2 0.062
REMARK 500 4 DT A 7 C5' DT A 7 C4' 0.045
REMARK 500 4 DT A 7 N1 DT A 7 C2 0.059
REMARK 500 4 DG A 9 C5' DG A 9 C4' 0.048
REMARK 500 4 DA A 17 N9 DA A 17 C4 0.045
REMARK 500 4 DG A 19 C5' DG A 19 C4' 0.044
REMARK 500 4 DT A 22 C5' DT A 22 C4' 0.056
REMARK 500 4 DT A 22 N1 DT A 22 C2 0.057
REMARK 500 5 DC A 3 C5' DC A 3 C4' 0.046
REMARK 500 5 DT A 4 C5' DT A 4 C4' 0.049
REMARK 500
REMARK 500 THIS ENTRY HAS 69 BOND DEVIATIONS.
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 1 DC A 1 N1 - C2 - O2 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DC A 1 C3' - O3' - P ANGL. DEV. = 15.8 DEGREES
REMARK 500 1 DA A 2 P - O5' - C5' ANGL. DEV. = 19.1 DEGREES
REMARK 500 1 DA A 2 C3' - O3' - P ANGL. DEV. = 21.0 DEGREES
REMARK 500 1 DC A 3 P - O5' - C5' ANGL. DEV. = 9.7 DEGREES
REMARK 500 1 DC A 3 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 1 DC A 3 N1 - C2 - O2 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DC A 3 N3 - C2 - O2 ANGL. DEV. = -4.5 DEGREES
REMARK 500 1 DC A 3 C3' - O3' - P ANGL. DEV. = 10.7 DEGREES
REMARK 500 1 DT A 4 N3 - C2 - O2 ANGL. DEV. = -3.7 DEGREES
REMARK 500 1 DT A 4 C3' - O3' - P ANGL. DEV. = 17.7 DEGREES
REMARK 500 1 DC A 5 P - O5' - C5' ANGL. DEV. = 11.3 DEGREES
REMARK 500 1 DC A 5 C6 - N1 - C2 ANGL. DEV. = -2.5 DEGREES
REMARK 500 1 DC A 5 N1 - C2 - O2 ANGL. DEV. = 4.3 DEGREES
REMARK 500 1 DC A 5 N3 - C2 - O2 ANGL. DEV. = -4.5 DEGREES
REMARK 500 1 DC A 5 C3' - O3' - P ANGL. DEV. = 15.1 DEGREES
REMARK 500 1 DC A 6 N1 - C2 - O2 ANGL. DEV. = 4.0 DEGREES
REMARK 500 1 DC A 6 C3' - O3' - P ANGL. DEV. = 13.4 DEGREES
REMARK 500 1 DT A 7 P - O5' - C5' ANGL. DEV. = 15.1 DEGREES
REMARK 500 1 DT A 7 C3' - O3' - P ANGL. DEV. = 10.9 DEGREES
REMARK 500 1 DG A 8 N3 - C2 - N2 ANGL. DEV. = 5.5 DEGREES
REMARK 500 1 DG A 8 C3' - O3' - P ANGL. DEV. = 14.2 DEGREES
REMARK 500 1 DG A 9 O4' - C1' - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 1 DG A 9 N3 - C2 - N2 ANGL. DEV. = 4.3 DEGREES
REMARK 500 1 DC A 15 C6 - N1 - C2 ANGL. DEV. = -2.5 DEGREES
REMARK 500 1 DC A 15 N1 - C2 - O2 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 DC A 15 N3 - C2 - O2 ANGL. DEV. = -5.0 DEGREES
REMARK 500 1 DC A 15 C3' - O3' - P ANGL. DEV. = 22.0 DEGREES
REMARK 500 1 DC A 16 P - O5' - C5' ANGL. DEV. = 15.2 DEGREES
REMARK 500 1 DC A 16 O4' - C1' - C2' ANGL. DEV. = -5.0 DEGREES
REMARK 500 1 DC A 16 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DC A 16 N1 - C2 - O2 ANGL. DEV. = 4.8 DEGREES
REMARK 500 1 DC A 16 N3 - C2 - O2 ANGL. DEV. = -4.5 DEGREES
REMARK 500 1 DC A 16 C3' - O3' - P ANGL. DEV. = 17.7 DEGREES
REMARK 500 1 DA A 17 P - O5' - C5' ANGL. DEV. = 9.7 DEGREES
REMARK 500 1 DA A 17 C3' - O3' - P ANGL. DEV. = 21.9 DEGREES
REMARK 500 1 DG A 18 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DG A 18 C3' - O3' - P ANGL. DEV. = 25.2 DEGREES
REMARK 500 1 DG A 19 P - O5' - C5' ANGL. DEV. = 27.4 DEGREES
REMARK 500 1 DG A 19 C3' - O3' - P ANGL. DEV. = 14.8 DEGREES
REMARK 500 1 DA A 20 C3' - O3' - P ANGL. DEV. = 8.9 DEGREES
REMARK 500 1 DG A 21 N3 - C2 - N2 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DG A 21 C3' - O3' - P ANGL. DEV. = 10.0 DEGREES
REMARK 500 1 DT A 22 C3' - O3' - P ANGL. DEV. = 16.7 DEGREES
REMARK 500 1 DG A 23 N3 - C2 - N2 ANGL. DEV. = 5.4 DEGREES
REMARK 500 2 DC A 1 N1 - C2 - O2 ANGL. DEV. = 4.4 DEGREES
REMARK 500 2 DC A 1 N3 - C2 - O2 ANGL. DEV. = -4.6 DEGREES
REMARK 500 2 DC A 1 C3' - O3' - P ANGL. DEV. = 17.2 DEGREES
REMARK 500 2 DA A 2 P - O5' - C5' ANGL. DEV. = 16.7 DEGREES
REMARK 500 2 DA A 2 C3' - O3' - P ANGL. DEV. = 16.9 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 265 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 DC A 1 0.06 SIDE CHAIN
REMARK 500 1 DC A 6 0.13 SIDE CHAIN
REMARK 500 1 DC A 16 0.10 SIDE CHAIN
REMARK 500 1 DA A 17 0.07 SIDE CHAIN
REMARK 500 1 DA A 20 0.06 SIDE CHAIN
REMARK 500 1 DG A 21 0.06 SIDE CHAIN
REMARK 500 1 DT A 22 0.16 SIDE CHAIN
REMARK 500 2 DA A 2 0.08 SIDE CHAIN
REMARK 500 2 DC A 3 0.08 SIDE CHAIN
REMARK 500 2 DC A 6 0.06 SIDE CHAIN
REMARK 500 2 DC A 15 0.07 SIDE CHAIN
REMARK 500 2 DC A 16 0.09 SIDE CHAIN
REMARK 500 2 DA A 17 0.11 SIDE CHAIN
REMARK 500 2 DA A 20 0.07 SIDE CHAIN
REMARK 500 2 DG A 21 0.07 SIDE CHAIN
REMARK 500 2 DT A 22 0.17 SIDE CHAIN
REMARK 500 3 DC A 1 0.12 SIDE CHAIN
REMARK 500 3 DA A 2 0.07 SIDE CHAIN
REMARK 500 3 DC A 3 0.07 SIDE CHAIN
REMARK 500 3 DC A 6 0.12 SIDE CHAIN
REMARK 500 3 DT A 7 0.10 SIDE CHAIN
REMARK 500 3 DA A 17 0.09 SIDE CHAIN
REMARK 500 3 DT A 22 0.13 SIDE CHAIN
REMARK 500 4 DC A 1 0.07 SIDE CHAIN
REMARK 500 4 DA A 2 0.08 SIDE CHAIN
REMARK 500 4 DC A 5 0.06 SIDE CHAIN
REMARK 500 4 DC A 6 0.11 SIDE CHAIN
REMARK 500 4 DC A 15 0.15 SIDE CHAIN
REMARK 500 4 DA A 17 0.10 SIDE CHAIN
REMARK 500 4 DG A 19 0.06 SIDE CHAIN
REMARK 500 4 DA A 20 0.07 SIDE CHAIN
REMARK 500 4 DT A 22 0.19 SIDE CHAIN
REMARK 500 5 DC A 1 0.10 SIDE CHAIN
REMARK 500 5 DA A 2 0.10 SIDE CHAIN
REMARK 500 5 DT A 4 0.06 SIDE CHAIN
REMARK 500 5 DC A 6 0.16 SIDE CHAIN
REMARK 500 5 DG A 9 0.07 SIDE CHAIN
REMARK 500 5 DC A 15 0.06 SIDE CHAIN
REMARK 500 5 DC A 16 0.07 SIDE CHAIN
REMARK 500 5 DA A 17 0.09 SIDE CHAIN
REMARK 500 5 DG A 18 0.06 SIDE CHAIN
REMARK 500 5 DA A 20 0.07 SIDE CHAIN
REMARK 500 5 DG A 21 0.09 SIDE CHAIN
REMARK 500 5 DT A 22 0.07 SIDE CHAIN
REMARK 500 6 DC A 1 0.11 SIDE CHAIN
REMARK 500 6 DA A 2 0.09 SIDE CHAIN
REMARK 500 6 DC A 3 0.07 SIDE CHAIN
REMARK 500 6 DC A 6 0.10 SIDE CHAIN
REMARK 500 6 DG A 9 0.07 SIDE CHAIN
REMARK 500 6 DA A 17 0.08 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 53 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2PIK A 1 23 PDB 2PIK 2PIK 1 23
SEQRES 1 A 23 DC DA DC DT DC DC DT DG DG DT DT DT DT
SEQRES 2 A 23 DT DC DC DA DG DG DA DG DT DG
HET DAG B 1 21
HET EMP B 2 28
HET DSR A 32 20
HET HIB A 33 23
HET MRP A 34 25
HET MTC A 36 42
HETNAM DAG 4-AMINO-4,6-DIDEOXY-BETA-D-GLUCOPYRANOSE
HETNAM EMP 2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHYL-ALPHA-L-THREO-
HETNAM 2 EMP PENTOPYRANOSE
HETNAM DSR 2,6-DIDEOXY-4-THIO-BETA-D-ALLOPYRANOSE
HETNAM HIB 4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-METHYLBENZOIC ACID
HETNAM MRP 3-O-METHYL-ALPHA-L-RHAMNOPYRANOSE
HETNAM MTC [1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-
HETNAM 2 MTC BICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-
HETNAM 3 MTC CARBAMIC ACID METHYL ESTER
FORMUL 2 DAG C6 H13 N O4
FORMUL 2 EMP C8 H17 N O3
FORMUL 3 DSR C6 H12 O3 S
FORMUL 4 HIB C10 H11 I O5
FORMUL 5 MRP C7 H14 O5
FORMUL 6 MTC C18 H17 N O4 S3
LINK S4 DSR A 32 C7 HIB A 33 1555 1555 1.78
LINK O1 DSR A 32 N4 DAG B 1 1555 1555 1.49
LINK C2 HIB A 33 O1 MRP A 34 1555 1555 1.38
LINK C1 MTC A 36 O1 DAG B 1 1555 1555 1.44
LINK O2 DAG B 1 C1 EMP B 2 1555 1555 1.41
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 - 29 20 Bytes