Header list of 2pde.pdb file
Complete list - 29 201 Bytes
HEADER TRANSFERASE 25-NOV-92 2PDE TITLE THE HIGH RESOLUTION STRUCTURE OF THE PERIPHERAL SUBUNIT-BINDING DOMAIN TITLE 2 OF DIHYDROLIPOAMIDE ACETYLTRANSFERASE FROM THE PYRUVATE DEHYDROGENASE TITLE 3 MULTIENZYME COMPLEX OF BACILLUS STEAROTHERMOPHILUS CAVEAT 2PDE THE ENTRY CONTAINS MULTIPLE GEOMETRY VIOLATIONS COMPND MOL_ID: 1; COMPND 2 MOLECULE: DIHYDROLIPOAMIDE ACETYLTRANSFERASE; COMPND 3 CHAIN: A; COMPND 4 EC: 1.8.1.4; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1 KEYWDS OXIDO-REDUCTASE, ACYLTRANSFERASE, TRANSFERASE EXPDTA SOLUTION NMR AUTHOR Y.N.KALIA,S.M.BROCKLEHURST,D.S.HIPPS,E.APPELLA,K.SAKAGUCHI,R.N.PERHAM REVDAT 6 29-NOV-17 2PDE 1 HELIX REVDAT 5 09-NOV-11 2PDE 1 CAVEAT REMARK VERSN REVDAT 4 24-FEB-09 2PDE 1 VERSN REVDAT 3 01-APR-03 2PDE 1 JRNL REVDAT 2 08-MAR-95 2PDE 1 AUTHOR REVDAT 1 20-DEC-94 2PDE 0 JRNL AUTH Y.N.KALIA,S.M.BROCKLEHURST,D.S.HIPPS,E.APPELLA,K.SAKAGUCHI, JRNL AUTH 2 R.N.PERHAM JRNL TITL THE HIGH-RESOLUTION STRUCTURE OF THE PERIPHERAL JRNL TITL 2 SUBUNIT-BINDING DOMAIN OF DIHYDROLIPOAMIDE ACETYLTRANSFERASE JRNL TITL 3 FROM THE PYRUVATE DEHYDROGENASE MULTIENZYME COMPLEX OF JRNL TITL 4 BACILLUS STEAROTHERMOPHILUS. JRNL REF J.MOL.BIOL. V. 230 323 1993 JRNL REFN ISSN 0022-2836 JRNL PMID 8450544 JRNL DOI 10.1006/JMBI.1993.1145 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2PDE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000178453. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 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 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 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 RES CSSEQI ATOMS REMARK 470 ALA A 43 O REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 CB VAL A 30 HG22 ILE A 35 0.38 REMARK 500 O LYS A 32 CE2 PHE A 38 0.41 REMARK 500 HE ARG A 29 OD1 ASP A 34 0.44 REMARK 500 HA VAL A 30 HG12 ILE A 35 0.48 REMARK 500 HA LYS A 32 CE1 PHE A 38 0.50 REMARK 500 N GLU A 33 CD2 PHE A 38 0.51 REMARK 500 CB LYS A 32 HE1 PHE A 38 0.52 REMARK 500 HA3 GLY A 28 HB3 ALA A 37 0.55 REMARK 500 H LEU A 31 H LEU A 39 0.58 REMARK 500 CD2 LEU A 31 C PHE A 38 0.59 REMARK 500 HZ3 LYS A 32 CZ PHE A 38 0.60 REMARK 500 HZ1 LYS A 9 HD22 LEU A 39 0.60 REMARK 500 HB VAL A 30 HG21 ILE A 35 0.61 REMARK 500 N ASN A 27 CB ASP A 36 0.62 REMARK 500 HG LEU A 31 C PHE A 38 0.63 REMARK 500 HG21 VAL A 30 CD1 ILE A 35 0.65 REMARK 500 NE ARG A 29 HA ASP A 34 0.69 REMARK 500 HB2 ARG A 29 HB2 ALA A 37 0.70 REMARK 500 HD21 LEU A 31 HA PHE A 38 0.72 REMARK 500 HA LEU A 31 C ALA A 37 0.72 REMARK 500 HD21 LEU A 31 CA PHE A 38 0.73 REMARK 500 C LYS A 26 HB2 ASP A 36 0.75 REMARK 500 HG23 VAL A 30 CB PHE A 38 0.76 REMARK 500 HB3 LEU A 31 H ALA A 40 0.78 REMARK 500 HA2 GLY A 28 HB3 ALA A 37 0.79 REMARK 500 HG12 VAL A 30 CG1 ILE A 35 0.80 REMARK 500 HH12 ARG A 29 HA ILE A 35 0.82 REMARK 500 H LYS A 32 CD1 PHE A 38 0.82 REMARK 500 HB3 LEU A 31 N ALA A 40 0.82 REMARK 500 HG12 VAL A 30 CD1 ILE A 35 0.84 REMARK 500 H VAL A 30 CG1 ILE A 35 0.84 REMARK 500 N GLU A 33 CE2 PHE A 38 0.88 REMARK 500 HG23 VAL A 30 HB3 PHE A 38 0.88 REMARK 500 HA LYS A 32 CD1 PHE A 38 0.89 REMARK 500 HG21 VAL A 30 HD13 ILE A 35 0.89 REMARK 500 H VAL A 30 HG12 ILE A 35 0.89 REMARK 500 HG1 THR A 24 HB3 ASP A 34 0.90 REMARK 500 O LYS A 26 HB2 ASP A 36 0.92 REMARK 500 CA GLY A 28 N ALA A 37 0.93 REMARK 500 HD3 PRO A 5 HG23 ILE A 35 0.94 REMARK 500 H GLU A 33 HE2 PHE A 38 0.95 REMARK 500 O GLY A 23 N THR A 24 0.98 REMARK 500 CB LEU A 31 O ASP A 36 0.98 REMARK 500 O ASN A 27 N GLY A 28 0.98 REMARK 500 O VAL A 21 N GLN A 22 0.98 REMARK 500 O LYS A 32 N GLU A 33 0.99 REMARK 500 N ASN A 27 HB2 ASP A 36 1.00 REMARK 500 CB LYS A 32 CE1 PHE A 38 1.00 REMARK 500 CA LYS A 32 HD1 PHE A 38 1.01 REMARK 500 HG LEU A 31 CA PHE A 38 1.01 REMARK 500 REMARK 500 THIS ENTRY HAS 286 CLOSE CONTACTS REMARK 500 REMARK 500 REMARK: NULL 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 VAL A 1 N VAL A 1 CA 0.992 REMARK 500 VAL A 1 CB VAL A 1 CG1 1.289 REMARK 500 VAL A 1 CB VAL A 1 CG2 -0.444 REMARK 500 VAL A 1 CA VAL A 1 C 1.367 REMARK 500 VAL A 1 C VAL A 1 O -0.248 REMARK 500 VAL A 1 C ILE A 2 N 0.148 REMARK 500 ILE A 2 CA ILE A 2 CB -0.465 REMARK 500 ILE A 2 CB ILE A 2 CG1 0.937 REMARK 500 ILE A 2 CG1 ILE A 2 CD1 2.355 REMARK 500 ILE A 2 CB ILE A 2 CG2 1.675 REMARK 500 ILE A 2 CA ILE A 2 C 3.723 REMARK 500 ILE A 2 C ILE A 2 O -0.229 REMARK 500 ILE A 2 C ALA A 3 N -0.336 REMARK 500 ALA A 3 N ALA A 3 CA 6.693 REMARK 500 ALA A 3 CA ALA A 3 CB 1.571 REMARK 500 ALA A 3 CA ALA A 3 C 3.287 REMARK 500 ALA A 3 C ALA A 3 O 0.532 REMARK 500 MET A 4 N MET A 4 CA -0.376 REMARK 500 MET A 4 CA MET A 4 CB 1.024 REMARK 500 MET A 4 CB MET A 4 CG 0.916 REMARK 500 MET A 4 CG MET A 4 SD 0.383 REMARK 500 MET A 4 CA MET A 4 C 3.615 REMARK 500 MET A 4 C MET A 4 O -0.249 REMARK 500 MET A 4 C PRO A 5 N 0.135 REMARK 500 PRO A 5 N PRO A 5 CA -0.389 REMARK 500 PRO A 5 CA PRO A 5 CB 1.502 REMARK 500 PRO A 5 CB PRO A 5 CG 1.138 REMARK 500 PRO A 5 CG PRO A 5 CD 1.839 REMARK 500 PRO A 5 CD PRO A 5 N 1.960 REMARK 500 PRO A 5 CA PRO A 5 C 3.036 REMARK 500 PRO A 5 C PRO A 5 O -0.149 REMARK 500 SER A 6 N SER A 6 CA 0.449 REMARK 500 SER A 6 CA SER A 6 CB 4.331 REMARK 500 SER A 6 CB SER A 6 OG 1.300 REMARK 500 SER A 6 CA SER A 6 C 5.569 REMARK 500 SER A 6 C SER A 6 O -0.145 REMARK 500 SER A 6 C VAL A 7 N -0.259 REMARK 500 VAL A 7 N VAL A 7 CA 1.935 REMARK 500 VAL A 7 CA VAL A 7 CB -0.253 REMARK 500 VAL A 7 CB VAL A 7 CG1 1.140 REMARK 500 VAL A 7 CA VAL A 7 C 4.047 REMARK 500 VAL A 7 C VAL A 7 O -0.149 REMARK 500 VAL A 7 C ARG A 8 N -0.251 REMARK 500 ARG A 8 N ARG A 8 CA 1.552 REMARK 500 ARG A 8 CA ARG A 8 CB 1.519 REMARK 500 ARG A 8 CB ARG A 8 CG 0.760 REMARK 500 ARG A 8 CG ARG A 8 CD 5.278 REMARK 500 ARG A 8 CD ARG A 8 NE 0.528 REMARK 500 ARG A 8 NE ARG A 8 CZ 1.504 REMARK 500 ARG A 8 CZ ARG A 8 NH1 0.850 REMARK 500 REMARK 500 THIS ENTRY HAS 226 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 VAL A 1 CB - CA - C ANGL. DEV. = -15.4 DEGREES REMARK 500 VAL A 1 N - CA - CB ANGL. DEV. = 32.8 DEGREES REMARK 500 VAL A 1 CG1 - CB - CG2 ANGL. DEV. = 32.1 DEGREES REMARK 500 VAL A 1 CA - CB - CG1 ANGL. DEV. = -61.7 DEGREES REMARK 500 VAL A 1 N - CA - C ANGL. DEV. = -44.8 DEGREES REMARK 500 VAL A 1 CA - C - O ANGL. DEV. = -52.5 DEGREES REMARK 500 VAL A 1 CA - C - N ANGL. DEV. = 37.2 DEGREES REMARK 500 ILE A 2 CB - CA - C ANGL. DEV. = -21.9 DEGREES REMARK 500 ILE A 2 CG1 - CB - CG2 ANGL. DEV. = -48.2 DEGREES REMARK 500 ILE A 2 CA - CB - CG1 ANGL. DEV. = -51.0 DEGREES REMARK 500 ILE A 2 CA - CB - CG2 ANGL. DEV. = -51.0 DEGREES REMARK 500 ILE A 2 N - CA - C ANGL. DEV. = 40.4 DEGREES REMARK 500 ILE A 2 CA - C - O ANGL. DEV. = -62.6 DEGREES REMARK 500 ILE A 2 CA - C - N ANGL. DEV. = 41.6 DEGREES REMARK 500 ALA A 3 C - N - CA ANGL. DEV. = 117.6 DEGREES REMARK 500 ALA A 3 CB - CA - C ANGL. DEV. = -62.0 DEGREES REMARK 500 ALA A 3 N - CA - CB ANGL. DEV. = -25.7 DEGREES REMARK 500 ALA A 3 CA - C - O ANGL. DEV. = -50.6 DEGREES REMARK 500 MET A 4 CB - CA - C ANGL. DEV. = -27.5 DEGREES REMARK 500 MET A 4 N - CA - CB ANGL. DEV. = -54.3 DEGREES REMARK 500 MET A 4 CA - CB - CG ANGL. DEV. = -53.3 DEGREES REMARK 500 MET A 4 CG - SD - CE ANGL. DEV. = -9.8 DEGREES REMARK 500 MET A 4 N - CA - C ANGL. DEV. = -58.3 DEGREES REMARK 500 MET A 4 CA - C - O ANGL. DEV. = -34.4 DEGREES REMARK 500 MET A 4 CA - C - N ANGL. DEV. = 29.7 DEGREES REMARK 500 PRO A 5 C - N - CA ANGL. DEV. = -17.6 DEGREES REMARK 500 PRO A 5 C - N - CD ANGL. DEV. = 24.3 DEGREES REMARK 500 PRO A 5 CA - N - CD ANGL. DEV. = -45.1 DEGREES REMARK 500 PRO A 5 CB - CA - C ANGL. DEV. = -42.9 DEGREES REMARK 500 PRO A 5 N - CA - CB ANGL. DEV. = -73.2 DEGREES REMARK 500 PRO A 5 CA - CB - CG ANGL. DEV. = -16.2 DEGREES REMARK 500 PRO A 5 CB - CG - CD ANGL. DEV. = -31.3 DEGREES REMARK 500 PRO A 5 N - CD - CG ANGL. DEV. = -45.6 DEGREES REMARK 500 PRO A 5 N - CA - C ANGL. DEV. = -29.2 DEGREES REMARK 500 SER A 6 C - N - CA ANGL. DEV. = 27.4 DEGREES REMARK 500 SER A 6 CB - CA - C ANGL. DEV. = -73.8 DEGREES REMARK 500 SER A 6 N - CA - CB ANGL. DEV. = -71.3 DEGREES REMARK 500 SER A 6 CA - CB - OG ANGL. DEV. = -28.1 DEGREES REMARK 500 SER A 6 N - CA - C ANGL. DEV. = -46.9 DEGREES REMARK 500 SER A 6 CA - C - O ANGL. DEV. = 37.0 DEGREES REMARK 500 SER A 6 CA - C - N ANGL. DEV. = -35.0 DEGREES REMARK 500 SER A 6 O - C - N ANGL. DEV. = -13.8 DEGREES REMARK 500 VAL A 7 C - N - CA ANGL. DEV. = -94.6 DEGREES REMARK 500 VAL A 7 CB - CA - C ANGL. DEV. = -94.4 DEGREES REMARK 500 VAL A 7 CG1 - CB - CG2 ANGL. DEV. = -57.2 DEGREES REMARK 500 VAL A 7 CA - CB - CG1 ANGL. DEV. = 49.7 DEGREES REMARK 500 VAL A 7 N - CA - C ANGL. DEV. = -16.4 DEGREES REMARK 500 VAL A 7 CA - C - O ANGL. DEV. = -16.9 DEGREES REMARK 500 VAL A 7 O - C - N ANGL. DEV. = -13.5 DEGREES REMARK 500 ARG A 8 C - N - CA ANGL. DEV. = -89.8 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 239 ANGLE DEVIATIONS. 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 5 36.16 163.67 REMARK 500 SER A 6 -75.87 -161.25 REMARK 500 VAL A 7 -19.21 79.98 REMARK 500 ARG A 8 -73.96 -3.65 REMARK 500 ARG A 19 -114.73 35.74 REMARK 500 LEU A 20 -173.35 -66.83 REMARK 500 LYS A 26 -43.19 -2.89 REMARK 500 PHE A 38 -71.24 -44.73 REMARK 500 ALA A 40 101.00 -46.36 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 VAL A 1 ILE A 2 101.70 REMARK 500 ILE A 2 ALA A 3 144.75 REMARK 500 SER A 6 VAL A 7 58.06 REMARK 500 VAL A 7 ARG A 8 -120.77 REMARK 500 ARG A 8 LYS A 9 -50.04 REMARK 500 ILE A 18 ARG A 19 -117.08 REMARK 500 ARG A 19 LEU A 20 -82.31 REMARK 500 GLN A 22 GLY A 23 117.21 REMARK 500 GLY A 25 LYS A 26 -102.66 REMARK 500 LYS A 26 ASN A 27 -102.36 REMARK 500 VAL A 30 LEU A 31 73.98 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 ARG A 8 0.44 SIDE CHAIN REMARK 500 TYR A 10 0.22 SIDE CHAIN REMARK 500 ARG A 12 0.30 SIDE CHAIN REMARK 500 GLU A 13 0.55 SIDE CHAIN REMARK 500 ASP A 17 0.36 SIDE CHAIN REMARK 500 GLN A 22 0.59 SIDE CHAIN REMARK 500 ASN A 27 0.17 SIDE CHAIN REMARK 500 ARG A 29 0.84 SIDE CHAIN REMARK 500 GLU A 33 0.27 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI ANGLE REMARK 500 VAL A 1 -48.00 REMARK 500 ILE A 2 -72.64 REMARK 500 MET A 4 -21.91 REMARK 500 PRO A 5 -12.11 REMARK 500 SER A 6 -14.05 REMARK 500 VAL A 7 -32.76 REMARK 500 LYS A 14 -45.55 REMARK 500 ILE A 18 -25.26 REMARK 500 ARG A 19 -38.92 REMARK 500 LEU A 20 -145.18 REMARK 500 GLN A 22 57.19 REMARK 500 GLY A 25 -31.32 REMARK 500 LYS A 26 -32.25 REMARK 500 VAL A 30 -89.52 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2PDD RELATED DB: PDB DBREF 2PDE A 1 43 UNP P11961 ODP2_BACST 128 170 SEQRES 1 A 43 VAL ILE ALA MET PRO SER VAL ARG LYS TYR ALA ARG GLU SEQRES 2 A 43 LYS GLY VAL ASP ILE ARG LEU VAL GLN GLY THR GLY LYS SEQRES 3 A 43 ASN GLY ARG VAL LEU LYS GLU ASP ILE ASP ALA PHE LEU SEQRES 4 A 43 ALA GLY GLY ALA HELIX 1 H1 VAL A 7 GLY A 15 1 9 HELIX 2 H2 ASP A 17 VAL A 21 5 5 HELIX 3 H3 LYS A 32 LEU A 39 1 8 CISPEP 1 MET A 4 PRO A 5 0 19.59 CISPEP 2 LYS A 14 GLY A 15 0 -11.12 CISPEP 3 ASP A 34 ILE A 35 0 -10.26 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
Complete list - 29 201 Bytes