Header list of 1sp6.pdb file
Complete list - 25 20 Bytes
HEADER DNA 16-MAR-04 1SP6
TITLE A DNA DUPLEX CONTAINING A CHOLESTEROL ADDUCT (ALPHA-ANOMER)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*CP*CP*AP*CP*(HOL)P*GP*GP*AP*AP*C)-3';
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 MOL_ID: 2;
COMPND 6 MOLECULE: 5'-D(GP*TP*TP*CP*CP*GP*GP*TP*GP*G)-3';
COMPND 7 CHAIN: B;
COMPND 8 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 MOL_ID: 2;
SOURCE 4 SYNTHETIC: YES
KEYWDS DOUBLE HELIX, MODIFIED DNA, CHOLESTEROL ADDUCT, DNA LESION, DNA
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR I.GOMEZ-PINTO,E.CUBERO,S.G.KALKO,V.MONACO,G.VAN DER MAREL,J.H.VAN
AUTHOR 2 BOOM,M.OROZCO,C.GONZALEZ
REVDAT 5 13-JUL-11 1SP6 1 VERSN
REVDAT 4 08-SEP-09 1SP6 1 HET
REVDAT 3 24-FEB-09 1SP6 1 VERSN
REVDAT 2 08-JUN-04 1SP6 1 JRNL
REVDAT 1 01-JUN-04 1SP6 0
JRNL AUTH I.GOMEZ-PINTO,E.CUBERO,S.G.KALKO,V.MONACO,G.VAN DER MAREL,
JRNL AUTH 2 J.H.VAN BOOM,M.OROZCO,C.GONZALEZ
JRNL TITL EFFECT OF BULKY LESIONS ON DNA: SOLUTION STRUCTURE OF A DNA
JRNL TITL 2 DUPLEX CONTAINING A CHOLESTEROL ADDUCT.
JRNL REF J.BIOL.CHEM. V. 279 24552 2004
JRNL REFN ISSN 0021-9258
JRNL PMID 15047709
JRNL DOI 10.1074/JBC.M311751200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AMBER 5.0
REMARK 3 AUTHORS : KOLLMAN, P.A.
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 THE STRUCTURES ARE BASED ON A TOTAL OF 311 NOE-DERIVED DISTANCE
REMARK 3 CONSTRAINTS OBTAINED FROM A COMPLETE RELAXATION MATRIX REFINEMENT.
REMARK 3 THE STRUCTURES WERE CALCULATED BY USING RESTRAINED MOLECULAR
REMARK 3 DYNAMICS WITH EXPLICIT SOLVENT, AND APPLYING THE PARTICLE MESH
REMARK 3 EWALD METHOD
REMARK 4
REMARK 4 1SP6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-MAR-04.
REMARK 100 THE RCSB ID CODE IS RCSB021892.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 278
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : 100 MM NACL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 2MM DUPLEX
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DYANA 5.0, MARDIGRAS 5.2,
REMARK 210 XWINNMR 1.3, XEASY 1.0
REMARK 210 METHOD USED : MOLECULAR DYNAMICS MATRIX
REMARK 210 RELAXATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 10
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES
REMARK 210 SUBMITTED
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 5
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: DIMERIC
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 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 3 DC A 1 O4' DC A 1 C4' -0.063
REMARK 500 3 DC A 1 O3' DC A 1 C3' -0.040
REMARK 500 3 DA A 3 O4' DA A 3 C4' -0.061
REMARK 500 3 DG B 11 O4' DG B 11 C4' -0.061
REMARK 500 3 DT B 18 O4' DT B 18 C4' -0.062
REMARK 500 3 DG B 19 O3' DG B 19 C3' -0.038
REMARK 500 3 DG B 20 P DG B 20 OP1 -0.129
REMARK 500 3 DG B 20 P DG B 20 OP2 -0.111
REMARK 500 3 DG B 20 O3' DG B 20 C3' -0.049
REMARK 500 3 DG B 19 O3' DG B 20 P -0.129
REMARK 500 4 DC A 1 O4' DC A 1 C4' -0.072
REMARK 500 4 DC A 1 O3' DC A 1 C3' -0.047
REMARK 500 4 DC A 2 O4' DC A 2 C4' -0.069
REMARK 500 4 DA A 3 O4' DA A 3 C4' -0.068
REMARK 500 4 DC A 4 O3' DC A 4 C3' -0.043
REMARK 500 4 DG A 7 O4' DG A 7 C4' -0.061
REMARK 500 4 DG A 7 O3' DG A 7 C3' -0.051
REMARK 500 4 DA A 8 P DA A 8 OP1 -0.176
REMARK 500 4 DA A 8 P DA A 8 OP2 -0.137
REMARK 500 4 DG A 7 O3' DA A 8 P -0.198
REMARK 500 4 DG B 17 O4' DG B 17 C4' -0.062
REMARK 500 4 DT B 18 O4' DT B 18 C4' -0.066
REMARK 500 4 DG B 20 O4' DG B 20 C4' -0.063
REMARK 500 4 DG B 20 O3' DG B 20 C3' -0.046
REMARK 500 5 DC A 1 O4' DC A 1 C4' -0.065
REMARK 500 5 DA A 8 O4' DA A 8 C4' -0.062
REMARK 500 5 DG B 11 O4' DG B 11 C4' -0.063
REMARK 500 5 DT B 13 O4' DT B 13 C4' -0.062
REMARK 500 5 DC B 14 O4' DC B 14 C4' -0.061
REMARK 500 6 DC A 1 O4' DC A 1 C4' -0.066
REMARK 500 6 DC A 1 O3' DC A 1 C3' -0.042
REMARK 500 6 DG A 6 O4' DG A 6 C4' -0.062
REMARK 500 6 DG A 6 O3' DG A 6 C3' -0.040
REMARK 500 6 DG A 7 O4' DG A 7 C4' -0.070
REMARK 500 6 DG A 7 O3' DG A 7 C3' -0.037
REMARK 500 6 DA A 8 O5' DA A 8 C5' -0.531
REMARK 500 6 DA A 8 O4' DA A 8 C4' -0.081
REMARK 500 6 DA A 8 O3' DA A 8 C3' -0.038
REMARK 500 6 DA A 9 O4' DA A 9 C4' -0.061
REMARK 500 6 DA A 9 O3' DA A 9 C3' -0.043
REMARK 500 6 DC A 10 O3' DC A 10 C3' -0.042
REMARK 500 6 DG B 11 O4' DG B 11 C4' -0.064
REMARK 500 6 DG B 11 O3' DG B 11 C3' -0.039
REMARK 500 6 DT B 12 O3' DT B 12 C3' -0.038
REMARK 500 6 DT B 13 O4' DT B 13 C4' -0.067
REMARK 500 6 DT B 13 O3' DT B 13 C3' -0.039
REMARK 500 6 DC B 14 O4' DC B 14 C4' -0.070
REMARK 500 6 DC B 14 O3' DC B 14 C3' -0.045
REMARK 500 6 DC B 15 O4' DC B 15 C4' -0.062
REMARK 500 6 DC B 15 O3' DC B 15 C3' -0.037
REMARK 500
REMARK 500 THIS ENTRY HAS 103 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 O4' - C1' - N1 ANGL. DEV. = 9.2 DEGREES
REMARK 500 1 DC A 1 C6 - N1 - C2 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DC A 1 N1 - C2 - O2 ANGL. DEV. = 6.5 DEGREES
REMARK 500 1 DC A 1 N3 - C2 - O2 ANGL. DEV. = -4.3 DEGREES
REMARK 500 1 DC A 1 C5 - C4 - N4 ANGL. DEV. = -4.3 DEGREES
REMARK 500 1 DC A 2 O4' - C4' - C3' ANGL. DEV. = 4.2 DEGREES
REMARK 500 1 DA A 3 O4' - C4' - C3' ANGL. DEV. = 5.9 DEGREES
REMARK 500 1 DA A 3 O4' - C1' - C2' ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DA A 3 O4' - C1' - N9 ANGL. DEV. = 4.3 DEGREES
REMARK 500 1 DA A 3 N1 - C2 - N3 ANGL. DEV. = -7.8 DEGREES
REMARK 500 1 DA A 3 C2 - N3 - C4 ANGL. DEV. = 6.0 DEGREES
REMARK 500 1 DA A 3 C4 - C5 - C6 ANGL. DEV. = -3.2 DEGREES
REMARK 500 1 DA A 3 C4 - C5 - N7 ANGL. DEV. = 4.7 DEGREES
REMARK 500 1 DA A 3 C5 - N7 - C8 ANGL. DEV. = -5.5 DEGREES
REMARK 500 1 DA A 3 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 1 DA A 3 N9 - C4 - C5 ANGL. DEV. = -2.5 DEGREES
REMARK 500 1 DA A 3 N1 - C6 - N6 ANGL. DEV. = -8.9 DEGREES
REMARK 500 1 DA A 3 C5 - C6 - N6 ANGL. DEV. = 5.2 DEGREES
REMARK 500 1 DC A 2 C3' - O3' - P ANGL. DEV. = 8.6 DEGREES
REMARK 500 1 DC A 4 O4' - C4' - C3' ANGL. DEV. = -3.7 DEGREES
REMARK 500 1 DC A 4 C3' - C2' - C1' ANGL. DEV. = -8.8 DEGREES
REMARK 500 1 DC A 4 O4' - C1' - N1 ANGL. DEV. = 6.9 DEGREES
REMARK 500 1 DG A 6 O4' - C4' - C3' ANGL. DEV. = 4.3 DEGREES
REMARK 500 1 DG A 6 O4' - C1' - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DG A 6 C4 - C5 - N7 ANGL. DEV. = -2.6 DEGREES
REMARK 500 1 DG A 6 N7 - C8 - N9 ANGL. DEV. = -3.1 DEGREES
REMARK 500 1 DG A 7 O4' - C4' - C3' ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DG A 7 C6 - N1 - C2 ANGL. DEV. = -4.8 DEGREES
REMARK 500 1 DG A 7 C5 - C6 - N1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DG A 7 N1 - C6 - O6 ANGL. DEV. = -6.1 DEGREES
REMARK 500 1 DA A 8 C5' - C4' - O4' ANGL. DEV. = 6.9 DEGREES
REMARK 500 1 DA A 8 N1 - C2 - N3 ANGL. DEV. = -5.4 DEGREES
REMARK 500 1 DA A 8 N1 - C6 - N6 ANGL. DEV. = -9.5 DEGREES
REMARK 500 1 DA A 8 C5 - C6 - N6 ANGL. DEV. = 6.9 DEGREES
REMARK 500 1 DA A 9 O4' - C1' - N9 ANGL. DEV. = -7.9 DEGREES
REMARK 500 1 DA A 9 N1 - C2 - N3 ANGL. DEV. = -3.5 DEGREES
REMARK 500 1 DA A 9 C4 - C5 - C6 ANGL. DEV. = -4.6 DEGREES
REMARK 500 1 DA A 9 C5 - C6 - N1 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 DA A 9 C4 - C5 - N7 ANGL. DEV. = -3.6 DEGREES
REMARK 500 1 DA A 9 C5 - N7 - C8 ANGL. DEV. = 4.0 DEGREES
REMARK 500 1 DA A 9 N7 - C8 - N9 ANGL. DEV. = -3.5 DEGREES
REMARK 500 1 DA A 9 C6 - C5 - N7 ANGL. DEV. = 8.2 DEGREES
REMARK 500 1 DA A 9 N1 - C6 - N6 ANGL. DEV. = -6.2 DEGREES
REMARK 500 1 DC A 10 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 1 DC A 10 C2 - N3 - C4 ANGL. DEV. = -4.0 DEGREES
REMARK 500 1 DC A 10 C5 - C6 - N1 ANGL. DEV. = -3.2 DEGREES
REMARK 500 1 DC A 10 N3 - C2 - O2 ANGL. DEV. = -5.7 DEGREES
REMARK 500 1 DC A 10 C6 - N1 - C1' ANGL. DEV. = -7.4 DEGREES
REMARK 500 1 DG B 11 O4' - C4' - C3' ANGL. DEV. = 3.9 DEGREES
REMARK 500 1 DG B 11 O4' - C1' - N9 ANGL. DEV. = 5.5 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 454 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 2 0.10 SIDE CHAIN
REMARK 500 1 DA A 3 0.08 SIDE CHAIN
REMARK 500 1 DC A 4 0.07 SIDE CHAIN
REMARK 500 1 DG A 6 0.09 SIDE CHAIN
REMARK 500 1 DG A 7 0.07 SIDE CHAIN
REMARK 500 1 DA A 8 0.14 SIDE CHAIN
REMARK 500 1 DG B 11 0.08 SIDE CHAIN
REMARK 500 1 DT B 12 0.10 SIDE CHAIN
REMARK 500 1 DT B 13 0.09 SIDE CHAIN
REMARK 500 1 DC B 14 0.07 SIDE CHAIN
REMARK 500 1 DG B 19 0.09 SIDE CHAIN
REMARK 500 2 DC A 1 0.08 SIDE CHAIN
REMARK 500 2 DA A 3 0.08 SIDE CHAIN
REMARK 500 2 DC A 4 0.07 SIDE CHAIN
REMARK 500 2 DG A 6 0.17 SIDE CHAIN
REMARK 500 2 DG A 7 0.07 SIDE CHAIN
REMARK 500 2 DA A 9 0.08 SIDE CHAIN
REMARK 500 2 DG B 11 0.07 SIDE CHAIN
REMARK 500 2 DT B 12 0.11 SIDE CHAIN
REMARK 500 2 DT B 13 0.08 SIDE CHAIN
REMARK 500 2 DC B 14 0.10 SIDE CHAIN
REMARK 500 2 DG B 16 0.06 SIDE CHAIN
REMARK 500 2 DG B 17 0.06 SIDE CHAIN
REMARK 500 2 DT B 18 0.07 SIDE CHAIN
REMARK 500 2 DG B 19 0.07 SIDE CHAIN
REMARK 500 2 DG B 20 0.08 SIDE CHAIN
REMARK 500 3 DC A 1 0.07 SIDE CHAIN
REMARK 500 3 DG A 6 0.15 SIDE CHAIN
REMARK 500 3 DC A 10 0.08 SIDE CHAIN
REMARK 500 4 DG A 6 0.15 SIDE CHAIN
REMARK 500 4 DC A 10 0.07 SIDE CHAIN
REMARK 500 4 DC B 15 0.07 SIDE CHAIN
REMARK 500 5 DG A 6 0.16 SIDE CHAIN
REMARK 500 5 DC B 14 0.07 SIDE CHAIN
REMARK 500 6 DC A 1 0.07 SIDE CHAIN
REMARK 500 6 DG A 6 0.19 SIDE CHAIN
REMARK 500 6 DC A 10 0.09 SIDE CHAIN
REMARK 500 6 DC B 14 0.06 SIDE CHAIN
REMARK 500 7 DC A 2 0.06 SIDE CHAIN
REMARK 500 7 DG A 6 0.18 SIDE CHAIN
REMARK 500 7 DA A 8 0.05 SIDE CHAIN
REMARK 500 7 DC B 15 0.06 SIDE CHAIN
REMARK 500 8 DA A 3 0.06 SIDE CHAIN
REMARK 500 8 DG A 6 0.19 SIDE CHAIN
REMARK 500 8 DC A 10 0.08 SIDE CHAIN
REMARK 500 8 DT B 12 0.06 SIDE CHAIN
REMARK 500 8 DC B 14 0.07 SIDE CHAIN
REMARK 500 9 DG A 6 0.20 SIDE CHAIN
REMARK 500 9 DC A 10 0.09 SIDE CHAIN
REMARK 500 9 DC B 14 0.07 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 56 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CHIRAL CENTERS
REMARK 500
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)
REMARK 500
REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS
REMARK 500 1 HOL A 5 40.2 D L WRONG HAND
REMARK 500 1 DG B 11 -45.1 D D OUTSIDE RANGE
REMARK 500 2 HOL A 5 37.6 D L WRONG HAND
REMARK 500 3 HOL A 5 37.5 D L WRONG HAND
REMARK 500 4 HOL A 5 39.0 D L WRONG HAND
REMARK 500 5 HOL A 5 37.0 D L WRONG HAND
REMARK 500 6 HOL A 5 37.5 D L WRONG HAND
REMARK 500 7 HOL A 5 37.9 D L WRONG HAND
REMARK 500 8 HOL A 5 37.2 D L WRONG HAND
REMARK 500 9 HOL A 5 38.0 D L WRONG HAND
REMARK 500 10 HOL A 5 36.9 D L WRONG HAND
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1SP6 A 1 10 PDB 1SP6 1SP6 1 10
DBREF 1SP6 B 11 20 PDB 1SP6 1SP6 11 20
SEQRES 1 A 10 DC DC DA DC HOL DG DG DA DA DC
SEQRES 1 B 10 DG DT DT DC DC DG DG DT DG DG
HET HOL A 5 105
HETNAM HOL ALPHA-CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-
HETNAM 2 HOL ALPHA-D-GLYCERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE
FORMUL 1 HOL C36 H62 N O9 P
LINK O3' DC A 4 P HOL A 5 1555 1555 1.61
LINK O3' HOL A 5 P DG A 6 1555 1555 1.61
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 - 25 20 Bytes