REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISCOVER3 97 REMARK 3 AUTHORS : MSI REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE PEPTIDE STRUCTURE IS BASED ON 73 REMARK 3 NOE-DERIVED DISTANCE RESTRAINTS. THE ANTIBODY STRUCTURE IS REMARK 3 BASED ON TEMPLATE STRUCTURES POT IGM AND FAB D1.3 REMARK 3 ANTILYSOZYME. THE COMPLEX STRUCTURE HAS BEEN DERIVED BY REMARK 3 COMPUTATIONAL DOCKING. REMARK 4 REMARK 4 1F3R COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-JUN-00. REMARK 100 THE RCSB ID CODE IS RCSB011206. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 277 REMARK 210 PH : 7.2 REMARK 210 IONIC STRENGTH : 0.1 M REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 0.2 MM MAB198, 10 MM MIR REMARK 210 PEPTIDE ANTIGEN, 0.1 M REMARK 210 PHOSPHATE BUFFER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 400 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : UXNMR 940501.3, XEASY 1.3, REMARK 210 DYANA 1.2 REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED REMARK 210 ANNEALING DOCKING MOLECULAR REMARK 210 DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 1 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES REMARK 210 SUBMITTED REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR 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 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 GLU B 6 CD GLU B 6 OE2 0.107 REMARK 500 GLU B 16 CD GLU B 16 OE2 0.105 REMARK 500 HIS B 39 CG HIS B 39 CD2 0.057 REMARK 500 GLU B 46 CD GLU B 46 OE2 0.106 REMARK 500 GLU B 180 CD GLU B 180 OE2 0.109 REMARK 500 GLU B 219 CD GLU B 219 OE2 0.107 REMARK 500 GLU B 242 CD GLU B 242 OE2 0.109 REMARK 500 GLU B 247 CD GLU B 247 OE2 0.110 REMARK 500 GLU B 253 CD GLU B 253 OE2 0.108 REMARK 500 GLU B 254 CD GLU B 254 OE2 0.107 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 TRP A 67 CD1 - NE1 - CE2 ANGL. DEV. = -5.9 DEGREES REMARK 500 ARG B 13 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 ARG B 13 NE - CZ - NH2 ANGL. DEV. = -3.0 DEGREES REMARK 500 ARG B 38 NE - CZ - NH1 ANGL. DEV. = 4.2 DEGREES REMARK 500 HIS B 39 ND1 - CE1 - NE2 ANGL. DEV. = 8.5 DEGREES REMARK 500 ARG B 50 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES REMARK 500 ASP B 54 CB - CG - OD1 ANGL. DEV. = 6.2 DEGREES REMARK 500 ASP B 54 CB - CG - OD2 ANGL. DEV. = -6.3 DEGREES REMARK 500 ARG B 66 NE - CZ - NH1 ANGL. DEV. = 4.3 DEGREES REMARK 500 ARG B 66 NE - CZ - NH2 ANGL. DEV. = -3.1 DEGREES REMARK 500 ARG B 71 NE - CZ - NH1 ANGL. DEV. = 4.4 DEGREES REMARK 500 ASP B 72 CB - CG - OD1 ANGL. DEV. = 6.6 DEGREES REMARK 500 ASP B 72 CB - CG - OD2 ANGL. DEV. = -6.7 DEGREES REMARK 500 ASP B 88 CB - CG - OD1 ANGL. DEV. = 5.5 DEGREES REMARK 500 ASP B 88 CB - CG - OD2 ANGL. DEV. = -5.8 DEGREES REMARK 500 ARG B 97 NE - CZ - NH1 ANGL. DEV. = 4.4 DEGREES REMARK 500 ASP B 98 CB - CG - OD2 ANGL. DEV. = -5.4 DEGREES REMARK 500 TYR B 100 CB - CG - CD2 ANGL. DEV. = -4.8 DEGREES REMARK 500 ASP B 139 CB - CG - OD1 ANGL. DEV. = 5.8 DEGREES REMARK 500 ASP B 139 CB - CG - OD2 ANGL. DEV. = -5.8 DEGREES REMARK 500 ASP B 155 CB - CG - OD1 ANGL. DEV. = 6.5 DEGREES REMARK 500 ASP B 155 CB - CG - OD2 ANGL. DEV. = -6.4 DEGREES REMARK 500 ARG B 156 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 ARG B 199 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 ARG B 199 NE - CZ - NH2 ANGL. DEV. = -3.2 DEGREES REMARK 500 ASP B 208 CB - CG - OD1 ANGL. DEV. = 5.8 DEGREES REMARK 500 ASP B 208 CB - CG - OD2 ANGL. DEV. = -6.1 DEGREES REMARK 500 ASP B 220 CB - CG - OD1 ANGL. DEV. = 6.2 DEGREES REMARK 500 ASP B 220 CB - CG - OD2 ANGL. DEV. = -5.9 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 PRO A 69 100.15 -54.07 REMARK 500 SER B 15 -40.32 84.33 REMARK 500 GLU B 16 -136.17 -84.18 REMARK 500 SER B 31 -75.65 -68.15 REMARK 500 PHE B 32 79.76 -103.90 REMARK 500 SER B 41 90.44 -68.89 REMARK 500 LYS B 43 -70.72 -131.69 REMARK 500 LYS B 64 -79.10 -105.38 REMARK 500 SER B 84 67.24 68.26 REMARK 500 ASP B 89 36.20 -83.39 REMARK 500 TYR B 109 -110.70 88.70 REMARK 500 ASP B 111 -76.36 -115.73 REMARK 500 SER B 122 109.04 -166.49 REMARK 500 SER B 138 96.16 -167.16 REMARK 500 THR B 143 98.75 -68.43 REMARK 500 ASN B 168 -81.10 74.30 REMARK 500 ASN B 169 14.23 -146.97 REMARK 500 TYR B 170 79.97 -109.45 REMARK 500 THR B 189 -74.69 65.26 REMARK 500 THR B 194 105.34 -56.00 REMARK 500 ARG B 199 -47.66 -136.61 REMARK 500 SER B 214 -80.89 -75.54 REMARK 500 ASN B 230 -63.09 -148.56 REMARK 500 ASN B 231 -90.92 -86.39 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 TYR B 59 0.07 SIDE_CHAIN REMARK 500 TYR B 100 0.07 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL