USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 344 hydrogens (0 hets) 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 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. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. 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 283 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 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 VAL A 1 C ILE A 2 N 0.148 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 ILE A 2 C ALA A 3 N -0.336 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 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 MET A 4 C PRO A 5 N 0.135 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 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 SER A 6 C VAL A 7 N -0.259 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 ARG A 8 CZ ARG A 8 NH2 1.342 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. = 32.7 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 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 VAL A 1 CA - C - N ANGL. DEV. = 37.2 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 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 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. = -34.3 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 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 SER A 6 CB - CA - C ANGL. DEV. = -73.9 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. = -46.8 DEGREES REMARK 500 SER A 6 CA - C - O ANGL. DEV. = 37.0 DEGREES REMARK 500 SER A 6 C - N - CA ANGL. DEV. = 27.4 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 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 ARG A 8 CB - CA - C ANGL. DEV. = 17.8 DEGREES REMARK 500 ARG A 8 N - CA - CB ANGL. DEV. = -60.0 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 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 VAL A 1 -25.2 L D WRONG HAND REMARK 500 ILE A 2 -16.1 L D WRONG HAND REMARK 500 ALA A 3 -73.1 L D WRONG HAND REMARK 500 MET A 4 22.8 L L OUTSIDE RANGE REMARK 500 PRO A 5 13.2 L L OUTSIDE RANGE REMARK 500 SER A 6 -13.3 L D WRONG HAND REMARK 500 VAL A 7 -63.9 L D WRONG HAND REMARK 500 ARG A 8 104.0 L L OUTSIDE RANGE REMARK 500 LYS A 9 -72.9 L D WRONG HAND REMARK 500 TYR A 10 -61.7 L D WRONG HAND REMARK 500 GLU A 13 -9.9 L D EXPECTING SP3 REMARK 500 LYS A 14 -14.6 L D WRONG HAND REMARK 500 ASP A 17 85.7 L L OUTSIDE RANGE REMARK 500 ILE A 18 -21.2 L D WRONG HAND REMARK 500 ARG A 19 16.0 L L OUTSIDE RANGE REMARK 500 LEU A 20 0.1 L L EXPECTING SP3 REMARK 500 VAL A 21 -96.0 L D WRONG HAND REMARK 500 GLN A 22 -54.1 L D WRONG HAND REMARK 500 THR A 24 -42.0 L D WRONG HAND REMARK 500 LYS A 26 -96.9 L D WRONG HAND REMARK 500 ARG A 29 -133.0 L D WRONG HAND REMARK 500 LEU A 31 53.6 L L OUTSIDE RANGE REMARK 500 LYS A 32 -45.4 L D WRONG HAND REMARK 500 GLU A 33 -41.3 L D WRONG HAND REMARK 500 ASP A 34 -43.2 L D WRONG HAND 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 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 27 ASNHD22 : A 27 ASN ND2 : A 36 ASP OD2 :(H bumps) USER MOD NoAdj-H: A 29 ARGHH21 : A 29 ARG NH2 : A 34 ASP OD2 :(H bumps) USER MOD NoAdj-H: A 35 ILE H : A 35 ILE N : A 30 VAL CA :(H bumps) USER MOD NoAdj-H: A 36 ASP H : A 36 ASP N : A 27 ASN C :(H bumps) USER MOD NoAdj-H: A 37 ALA H : A 37 ALA N : A 28 GLY CA :(H bumps) USER MOD Single : A 1 VAL N :NH3+ 154:sc= -8.04! (180deg=-8.13!) USER MOD Single : A 4 MET CE :methyl -165:sc= -1.11! (180deg=-1.12!) USER MOD Single : A 9 LYS NZ :NH3+ 140:sc= -42.8! (180deg=-45.9!) USER MOD Single : A 10 TYR OH : rot -91:sc= -7.51! USER MOD Single : A 14 LYS NZ :NH3+ -122:sc= -21.1! (180deg=-25.7!) USER MOD Single : A 22 GLN :FLIP amide:sc= -31.1! C(o=-36!,f=-31!) USER MOD Single : A 24 THR OG1 : rot 79:sc= -31.2! USER MOD Single : A 26 LYS NZ :NH3+ -129:sc= -32.2! (180deg=-34.3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -3.934 -8.417 0.566 1.00 0.00 N ATOM 2 CA VAL A 1 -3.933 -6.263 1.735 1.00 0.00 C ATOM 3 C VAL A 1 -1.363 -7.589 1.731 1.00 0.00 C ATOM 4 O VAL A 1 -1.958 -7.929 2.433 1.00 0.00 O ATOM 5 CB VAL A 1 -3.378 -4.838 1.711 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.869 -5.828 2.565 1.00 0.00 C ATOM 7 CG2 VAL A 1 -2.321 -4.854 1.933 1.00 0.00 C ATOM 0 H1 VAL A 1 -4.892 -8.821 0.583 1.00 0.00 H new ATOM 0 H2 VAL A 1 -3.635 -8.277 -0.420 1.00 0.00 H new ATOM 0 H3 VAL A 1 -3.275 -9.069 1.038 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.904 -5.948 2.118 1.00 0.00 H new ATOM 0 HB VAL A 1 -3.172 -3.846 1.310 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.485 -5.003 2.924 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.371 -6.319 1.731 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -5.718 -6.546 3.371 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -1.930 -3.837 1.915 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -2.163 -5.286 2.921 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -1.802 -5.456 1.187 1.00 0.00 H new ATOM 19 N ILE A 2 0.110 -7.652 1.897 1.00 0.00 N ATOM 20 CA ILE A 2 0.422 -8.291 3.256 1.00 0.00 C ATOM 21 C ILE A 2 3.816 -9.962 6.894 1.00 0.00 C ATOM 22 O ILE A 2 3.291 -10.590 6.319 1.00 0.00 O ATOM 23 CB ILE A 2 -0.157 -7.807 4.027 1.00 0.00 C ATOM 24 CG1 ILE A 2 2.162 -7.074 3.577 1.00 0.00 C ATOM 25 CG2 ILE A 2 2.179 -9.845 4.815 1.00 0.00 C ATOM 26 CD1 ILE A 2 4.062 -8.750 6.483 1.00 0.00 C ATOM 0 H ILE A 2 0.863 -7.352 1.278 1.00 0.00 H new ATOM 0 HA ILE A 2 0.556 -9.074 2.509 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.146 -7.453 4.319 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.518 -7.412 2.604 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.260 -5.989 3.593 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.242 -9.924 5.900 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.964 -10.826 4.392 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.128 -9.481 4.422 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.122 -8.508 6.412 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.670 -8.385 7.432 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.932 -9.831 6.428 1.00 0.00 H new ATOM 38 N ALA A 3 4.153 -10.267 7.785 1.00 0.00 N ATOM 39 CA ALA A 3 1.787 -8.154 0.275 1.00 0.00 C ATOM 40 C ALA A 3 -0.065 -12.086 -1.790 1.00 0.00 C ATOM 41 O ALA A 3 -1.315 -11.196 -0.926 1.00 0.00 O ATOM 42 CB ALA A 3 -0.724 -9.836 0.922 1.00 0.00 C ATOM 0 HA ALA A 3 2.285 -7.264 -0.110 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.402 -9.822 0.068 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.429 -10.864 1.134 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.228 -9.417 1.793 1.00 0.00 H new ATOM 48 N MET A 4 -0.241 -12.647 0.306 1.00 0.00 N ATOM 49 CA MET A 4 0.447 -13.439 0.038 1.00 0.00 C ATOM 50 C MET A 4 -0.023 -8.836 -2.200 1.00 0.00 C ATOM 51 O MET A 4 -0.830 -8.734 -1.654 1.00 0.00 O ATOM 52 CB MET A 4 -2.075 -13.548 -0.379 1.00 0.00 C ATOM 53 CG MET A 4 -0.991 -15.257 0.957 1.00 0.00 C ATOM 54 SD MET A 4 0.153 -14.678 2.732 1.00 0.00 S ATOM 55 CE MET A 4 -1.285 -14.282 3.544 1.00 0.00 C ATOM 0 HA MET A 4 1.238 -14.171 0.200 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.751 -12.824 0.076 1.00 0.00 H new ATOM 0 HB3 MET A 4 -2.471 -13.776 -1.368 1.00 0.00 H new ATOM 0 HG2 MET A 4 -1.762 -15.957 1.280 1.00 0.00 H new ATOM 0 HG3 MET A 4 -0.317 -15.806 0.300 1.00 0.00 H new ATOM 0 HE1 MET A 4 -1.052 -13.687 4.427 1.00 0.00 H new ATOM 0 HE2 MET A 4 -1.931 -13.708 2.880 1.00 0.00 H new ATOM 0 HE3 MET A 4 -1.796 -15.196 3.847 1.00 0.00 H new ATOM 65 N PRO A 5 0.151 -8.038 -3.426 1.00 0.00 N ATOM 66 CA PRO A 5 0.209 -8.698 -4.278 1.00 0.00 C ATOM 67 C PRO A 5 -0.623 -4.858 -6.592 1.00 0.00 C ATOM 68 O PRO A 5 -0.827 -4.895 -7.651 1.00 0.00 O ATOM 69 CB PRO A 5 -1.327 -6.714 -2.571 1.00 0.00 C ATOM 70 CG PRO A 5 -0.105 -4.782 -3.900 1.00 0.00 C ATOM 71 CD PRO A 5 -1.414 -6.809 -6.225 1.00 0.00 C ATOM 0 HA PRO A 5 0.548 -9.660 -4.663 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.411 -6.744 -2.681 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.114 -6.753 -1.503 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.497 -3.769 -3.817 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.980 -4.710 -3.828 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.492 -6.898 -6.356 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.964 -6.903 -7.213 1.00 0.00 H new ATOM 79 N SER A 6 -0.024 -3.740 -6.048 1.00 0.00 N ATOM 80 CA SER A 6 0.659 -1.973 -6.278 1.00 0.00 C ATOM 81 C SER A 6 2.894 -5.425 -0.497 1.00 0.00 C ATOM 82 O SER A 6 3.276 -6.256 0.084 1.00 0.00 O ATOM 83 CB SER A 6 2.253 -7.224 -4.234 1.00 0.00 C ATOM 84 OG SER A 6 2.838 -5.808 -1.989 1.00 0.00 O ATOM 0 H SER A 6 0.152 -3.893 -5.055 1.00 0.00 H new ATOM 0 HA SER A 6 0.565 -1.024 -6.806 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.463 -7.970 -4.145 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.092 -7.706 -4.736 1.00 0.00 H new ATOM 90 N VAL A 7 1.904 -5.181 -0.149 1.00 0.00 N ATOM 91 CA VAL A 7 4.072 -6.615 -2.331 1.00 0.00 C ATOM 92 C VAL A 7 4.990 -11.104 0.839 1.00 0.00 C ATOM 93 O VAL A 7 4.344 -11.851 0.402 1.00 0.00 O ATOM 94 CB VAL A 7 4.078 -7.820 -1.871 1.00 0.00 C ATOM 95 CG1 VAL A 7 4.071 -10.483 -1.800 1.00 0.00 C ATOM 96 CG2 VAL A 7 5.226 -8.701 -2.139 1.00 0.00 C ATOM 0 HA VAL A 7 4.315 -5.932 -3.145 1.00 0.00 H new ATOM 0 HB VAL A 7 3.339 -7.185 -1.382 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.092 -10.819 -0.763 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.169 -10.858 -2.285 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.949 -10.863 -2.323 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.055 -9.673 -1.675 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.344 -8.828 -3.215 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.131 -8.256 -1.725 1.00 0.00 H new ATOM 106 N ARG A 8 4.722 -10.965 1.881 1.00 0.00 N ATOM 107 CA ARG A 8 6.855 -11.609 -0.145 1.00 0.00 C ATOM 108 C ARG A 8 1.022 -11.282 -6.421 1.00 0.00 C ATOM 109 O ARG A 8 0.609 -10.449 -7.214 1.00 0.00 O ATOM 110 CB ARG A 8 6.509 -12.656 2.703 1.00 0.00 C ATOM 111 CG ARG A 8 8.306 -11.459 1.966 1.00 0.00 C ATOM 112 CD ARG A 8 5.380 -8.961 -3.633 1.00 0.00 C ATOM 113 NE ARG A 8 3.419 -9.228 -3.822 1.00 0.00 N ATOM 114 CZ ARG A 8 4.937 -10.379 -5.915 1.00 0.00 C ATOM 115 NH1 ARG A 8 2.917 -9.656 -6.277 1.00 0.00 N ATOM 116 NH2 ARG A 8 2.340 -10.957 -5.714 1.00 0.00 N ATOM 0 HA ARG A 8 7.796 -11.552 -0.692 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.776 -12.229 3.387 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.583 -13.718 2.938 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.625 -10.687 2.666 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.178 -12.078 1.756 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.581 -7.890 -3.672 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.868 -9.409 -4.499 1.00 0.00 H new ATOM 0 HE ARG A 8 2.492 -9.062 -3.430 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.379 -9.243 -5.515 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.508 -9.730 -7.208 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.783 -10.548 -4.964 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.904 -11.587 -6.387 1.00 0.00 H new ATOM 130 N LYS A 9 0.502 -12.347 -6.131 1.00 0.00 N ATOM 131 CA LYS A 9 5.672 -8.510 -7.482 1.00 0.00 C ATOM 132 C LYS A 9 2.789 -4.116 -11.027 1.00 0.00 C ATOM 133 O LYS A 9 1.098 -4.245 -11.121 1.00 0.00 O ATOM 134 CB LYS A 9 4.272 -7.013 -5.165 1.00 0.00 C ATOM 135 CG LYS A 9 4.485 -4.731 -6.437 1.00 0.00 C ATOM 136 CD LYS A 9 3.130 -5.028 -7.096 1.00 0.00 C ATOM 137 CE LYS A 9 3.262 -4.972 -8.636 1.00 0.00 C ATOM 138 NZ LYS A 9 1.880 -4.704 -9.250 1.00 0.00 N ATOM 0 H LYS A 9 -0.037 -13.179 -5.892 1.00 0.00 H new ATOM 0 HA LYS A 9 6.677 -8.862 -7.716 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.247 -7.331 -4.973 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.802 -7.053 -4.213 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.510 -3.845 -5.803 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.330 -4.657 -7.122 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.776 -6.012 -6.789 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.388 -4.304 -6.761 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.960 -4.187 -8.925 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.665 -5.912 -9.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.976 -4.040 -10.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.473 -5.598 -9.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.254 -4.293 -8.529 1.00 0.00 H new ATOM 152 N TYR A 10 2.056 -5.647 -11.095 1.00 0.00 N ATOM 153 CA TYR A 10 7.529 -4.802 -6.523 1.00 0.00 C ATOM 154 C TYR A 10 4.827 -1.318 -1.121 1.00 0.00 C ATOM 155 O TYR A 10 5.850 -1.623 -4.382 1.00 0.00 O ATOM 156 CB TYR A 10 6.385 -6.809 -4.472 1.00 0.00 C ATOM 157 CG TYR A 10 8.537 -6.712 -3.479 1.00 0.00 C ATOM 158 CD1 TYR A 10 8.247 -4.587 -3.396 1.00 0.00 C ATOM 159 CD2 TYR A 10 7.043 -4.114 -3.181 1.00 0.00 C ATOM 160 CE1 TYR A 10 6.869 -2.831 -2.436 1.00 0.00 C ATOM 161 CE2 TYR A 10 5.587 -2.142 -2.966 1.00 0.00 C ATOM 162 CZ TYR A 10 5.214 -0.955 -2.061 1.00 0.00 C ATOM 163 OH TYR A 10 4.459 -0.355 -2.544 1.00 0.00 O ATOM 0 H TYR A 10 1.381 -6.332 -11.436 1.00 0.00 H new ATOM 0 HA TYR A 10 8.482 -4.634 -7.026 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.560 -6.447 -3.859 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.086 -7.779 -4.869 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.999 -4.122 -4.016 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.948 -3.535 -3.072 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.228 -2.909 -1.420 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.970 -2.089 -3.851 1.00 0.00 H new ATOM 0 HH TYR A 10 4.872 0.452 -2.917 1.00 0.00 H new ATOM 173 N ALA A 11 6.108 -2.447 -5.030 1.00 0.00 N ATOM 174 CA ALA A 11 4.964 -1.137 -4.762 1.00 0.00 C ATOM 175 C ALA A 11 7.070 -3.475 1.575 1.00 0.00 C ATOM 176 O ALA A 11 8.429 -1.826 2.000 1.00 0.00 O ATOM 177 CB ALA A 11 6.090 -4.063 -0.541 1.00 0.00 C ATOM 0 HA ALA A 11 4.463 -0.434 -5.428 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.533 -3.691 0.319 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.813 -5.100 -0.732 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.158 -4.006 -0.333 1.00 0.00 H new ATOM 183 N ARG A 12 8.402 -0.749 1.950 1.00 0.00 N ATOM 184 CA ARG A 12 8.485 -2.264 3.468 1.00 0.00 C ATOM 185 C ARG A 12 -0.447 -3.328 4.194 1.00 0.00 C ATOM 186 O ARG A 12 0.915 -4.208 4.869 1.00 0.00 O ATOM 187 CB ARG A 12 9.578 -2.209 4.007 1.00 0.00 C ATOM 188 CG ARG A 12 4.935 -2.418 2.227 1.00 0.00 C ATOM 189 CD ARG A 12 3.124 -1.375 1.952 1.00 0.00 C ATOM 190 NE ARG A 12 1.467 -2.435 3.779 1.00 0.00 N ATOM 191 CZ ARG A 12 1.462 -1.806 4.656 1.00 0.00 C ATOM 192 NH1 ARG A 12 3.607 -3.289 4.813 1.00 0.00 N ATOM 193 NH2 ARG A 12 4.665 -3.404 4.640 1.00 0.00 N ATOM 0 HA ARG A 12 8.700 -3.290 3.768 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.195 -3.056 4.309 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.148 -1.306 4.224 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.138 -2.721 1.200 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.569 -3.300 2.753 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.254 -0.304 2.107 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.738 -1.507 0.941 1.00 0.00 H new ATOM 0 HE ARG A 12 0.929 -3.294 3.663 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.814 -3.966 4.079 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.238 -3.191 5.609 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.906 -4.056 3.894 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.337 -3.207 5.382 1.00 0.00 H new ATOM 207 N GLU A 13 4.024 -0.689 3.776 1.00 0.00 N ATOM 208 CA GLU A 13 4.981 -0.963 4.599 1.00 0.00 C ATOM 209 C GLU A 13 8.956 -0.547 7.781 1.00 0.00 C ATOM 210 O GLU A 13 7.681 -1.376 8.669 1.00 0.00 O ATOM 211 CB GLU A 13 5.398 0.033 5.629 1.00 0.00 C ATOM 212 CG GLU A 13 7.525 -0.337 5.573 1.00 0.00 C ATOM 213 CD GLU A 13 6.097 0.430 8.136 1.00 0.00 C ATOM 214 OE1 GLU A 13 7.365 1.316 7.293 1.00 0.00 O ATOM 215 OE2 GLU A 13 8.064 -0.411 8.376 1.00 0.00 O ATOM 0 HA GLU A 13 4.697 -1.824 3.994 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.138 1.057 5.359 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.959 -0.160 6.608 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.922 -1.341 5.424 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.207 0.353 5.076 1.00 0.00 H new ATOM 222 N LYS A 14 8.401 0.409 9.594 1.00 0.00 N ATOM 223 CA LYS A 14 8.506 -0.161 10.781 1.00 0.00 C ATOM 224 C LYS A 14 10.029 1.653 1.510 1.00 0.00 C ATOM 225 O LYS A 14 10.871 1.059 1.832 1.00 0.00 O ATOM 226 CB LYS A 14 8.485 1.596 11.739 1.00 0.00 C ATOM 227 CG LYS A 14 8.582 -2.024 10.040 1.00 0.00 C ATOM 228 CD LYS A 14 5.079 2.396 5.442 1.00 0.00 C ATOM 229 CE LYS A 14 6.812 2.754 3.370 1.00 0.00 C ATOM 230 NZ LYS A 14 7.918 3.398 1.632 1.00 0.00 N ATOM 0 HA LYS A 14 8.469 -0.960 11.521 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.328 2.275 11.865 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.620 2.073 12.199 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.546 -2.432 9.738 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.025 -2.835 10.509 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.143 1.953 5.103 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.829 3.344 5.918 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.691 2.752 4.014 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.687 1.737 2.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.952 2.626 0.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.450 4.225 1.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.886 3.654 1.912 1.00 0.00 H new ATOM 244 N GLY A 15 10.391 2.571 1.066 1.00 0.00 N ATOM 245 CA GLY A 15 9.815 3.078 3.568 1.00 0.00 C ATOM 246 C GLY A 15 10.887 2.925 3.576 1.00 0.00 C ATOM 247 O GLY A 15 5.565 3.438 2.819 1.00 0.00 O ATOM 0 HA2 GLY A 15 9.440 4.071 3.814 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.193 2.361 4.104 1.00 0.00 H new ATOM 251 N VAL A 16 5.472 4.648 2.813 1.00 0.00 N ATOM 252 CA VAL A 16 4.747 1.692 2.413 1.00 0.00 C ATOM 253 C VAL A 16 3.644 1.522 -0.238 1.00 0.00 C ATOM 254 O VAL A 16 2.707 4.179 2.822 1.00 0.00 O ATOM 255 CB VAL A 16 3.657 3.839 0.944 1.00 0.00 C ATOM 256 CG1 VAL A 16 0.515 1.965 0.508 1.00 0.00 C ATOM 257 CG2 VAL A 16 2.037 1.679 2.341 1.00 0.00 C ATOM 0 HA VAL A 16 5.013 0.862 3.067 1.00 0.00 H new ATOM 0 HB VAL A 16 4.115 4.746 0.549 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.189 2.564 -0.070 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.717 1.033 -0.020 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.086 1.742 1.485 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.974 1.864 2.186 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.300 0.704 1.930 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.256 1.694 3.409 1.00 0.00 H new ATOM 267 N ASP A 17 2.665 3.905 4.003 1.00 0.00 N ATOM 268 CA ASP A 17 2.256 5.454 1.355 1.00 0.00 C ATOM 269 C ASP A 17 1.127 8.357 4.831 1.00 0.00 C ATOM 270 O ASP A 17 2.938 9.500 4.706 1.00 0.00 O ATOM 271 CB ASP A 17 1.289 5.809 4.163 1.00 0.00 C ATOM 272 CG ASP A 17 3.416 7.194 3.205 1.00 0.00 C ATOM 273 OD1 ASP A 17 2.179 8.172 4.669 1.00 0.00 O ATOM 274 OD2 ASP A 17 2.552 7.527 5.454 1.00 0.00 O ATOM 0 HA ASP A 17 2.438 5.353 0.285 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.342 6.303 4.377 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.414 5.024 4.908 1.00 0.00 H new ATOM 279 N ILE A 18 2.396 10.525 5.060 1.00 0.00 N ATOM 280 CA ILE A 18 4.639 8.698 4.059 1.00 0.00 C ATOM 281 C ILE A 18 -6.350 5.565 3.875 1.00 0.00 C ATOM 282 O ILE A 18 -6.879 5.435 4.810 1.00 0.00 O ATOM 283 CB ILE A 18 0.118 6.663 2.574 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.728 5.691 2.329 1.00 0.00 C ATOM 285 CG2 ILE A 18 -2.490 5.123 1.308 1.00 0.00 C ATOM 286 CD1 ILE A 18 -4.090 5.876 3.032 1.00 0.00 C ATOM 0 HA ILE A 18 5.729 8.728 4.049 1.00 0.00 H new ATOM 0 HB ILE A 18 0.715 7.524 2.875 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.649 5.477 1.263 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.352 4.816 2.859 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.392 5.447 1.828 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.576 5.364 0.248 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.370 4.046 1.427 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -4.575 4.946 2.737 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -4.230 6.035 4.101 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -4.532 6.706 2.481 1.00 0.00 H new ATOM 298 N ARG A 19 -5.957 4.318 3.346 1.00 0.00 N ATOM 299 CA ARG A 19 -7.224 6.197 2.778 1.00 0.00 C ATOM 300 C ARG A 19 1.633 4.461 8.149 1.00 0.00 C ATOM 301 O ARG A 19 2.064 3.772 8.863 1.00 0.00 O ATOM 302 CB ARG A 19 -7.637 7.131 3.132 1.00 0.00 C ATOM 303 CG ARG A 19 -4.539 6.972 6.303 1.00 0.00 C ATOM 304 CD ARG A 19 -3.388 4.593 6.984 1.00 0.00 C ATOM 305 NE ARG A 19 -2.295 3.541 6.819 1.00 0.00 N ATOM 306 CZ ARG A 19 -1.068 3.933 7.043 1.00 0.00 C ATOM 307 NH1 ARG A 19 -0.882 4.860 7.301 1.00 0.00 N ATOM 308 NH2 ARG A 19 1.370 3.724 6.815 1.00 0.00 N ATOM 0 H ARG A 19 -5.559 3.395 3.171 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.963 6.275 1.981 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.565 7.972 2.442 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.670 7.090 3.478 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.736 7.645 6.004 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.982 7.387 7.208 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.288 4.763 8.056 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.255 3.948 6.844 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.511 2.582 6.548 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.648 5.526 7.396 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.078 5.158 7.474 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.768 2.954 6.277 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.984 4.407 7.259 1.00 0.00 H new ATOM 322 N LEU A 20 0.703 4.842 8.546 1.00 0.00 N ATOM 323 CA LEU A 20 2.059 6.481 7.515 1.00 0.00 C ATOM 324 C LEU A 20 -1.735 1.488 10.942 1.00 0.00 C ATOM 325 O LEU A 20 -1.019 2.208 11.310 1.00 0.00 O ATOM 326 CB LEU A 20 3.286 6.028 9.222 1.00 0.00 C ATOM 327 CG LEU A 20 2.272 6.263 10.287 1.00 0.00 C ATOM 328 CD1 LEU A 20 1.371 5.822 10.012 1.00 0.00 C ATOM 329 CD2 LEU A 20 -1.061 1.645 8.577 1.00 0.00 C ATOM 0 HA LEU A 20 2.301 7.208 6.740 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.662 5.005 9.214 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.151 6.685 9.308 1.00 0.00 H new ATOM 0 HG LEU A 20 2.678 7.003 10.977 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.629 5.994 10.792 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.023 6.259 9.076 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.516 4.750 9.879 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.935 1.568 9.224 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.384 1.792 7.546 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.476 0.728 8.647 1.00 0.00 H new ATOM 341 N VAL A 21 -1.988 0.800 11.734 1.00 0.00 N ATOM 342 CA VAL A 21 -3.422 2.103 9.357 1.00 0.00 C ATOM 343 C VAL A 21 -5.280 -2.747 8.880 1.00 0.00 C ATOM 344 O VAL A 21 -4.678 -0.621 9.176 1.00 0.00 O ATOM 345 CB VAL A 21 -3.278 3.084 12.249 1.00 0.00 C ATOM 346 CG1 VAL A 21 -3.321 -2.348 10.194 1.00 0.00 C ATOM 347 CG2 VAL A 21 -2.034 -0.465 9.433 1.00 0.00 C ATOM 0 HA VAL A 21 -3.511 2.685 8.440 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.361 3.874 12.995 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.267 -3.052 11.025 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.240 -2.518 9.634 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.463 -2.495 9.538 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.499 -1.218 10.011 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.926 -0.911 8.994 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.388 -0.090 8.639 1.00 0.00 H new ATOM 357 N GLN A 22 -4.043 0.007 9.583 1.00 0.00 N ATOM 358 CA GLN A 22 -6.590 -0.878 8.292 1.00 0.00 C ATOM 359 C GLN A 22 -9.812 0.636 11.613 1.00 0.00 C ATOM 360 O GLN A 22 -9.317 1.158 10.918 1.00 0.00 O ATOM 361 CB GLN A 22 -7.363 1.380 8.650 1.00 0.00 C ATOM 362 CG GLN A 22 -7.011 1.728 11.032 1.00 0.00 C ATOM 363 CD GLN A 22 -6.638 -1.249 10.736 1.00 0.00 C ATOM 364 OE1 GLN A 22 -7.877 -0.352 12.208 1.00 0.00 O flip ATOM 365 NE2 GLN A 22 -8.096 -0.494 10.086 1.00 0.00 N flip ATOM 0 HA GLN A 22 -6.519 -1.720 7.603 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.800 2.097 8.052 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -8.413 1.493 8.378 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.147 2.319 11.335 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.858 2.076 11.623 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.278 -0.516 9.083 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.756 -0.036 10.714 1.00 0.00 H new ATOM 374 N GLY A 23 -10.798 0.759 11.723 1.00 0.00 N ATOM 375 CA GLY A 23 -9.258 -1.549 13.857 1.00 0.00 C ATOM 376 C GLY A 23 -5.928 1.187 6.358 1.00 0.00 C ATOM 377 O GLY A 23 -4.433 -0.437 6.438 1.00 0.00 O ATOM 0 HA2 GLY A 23 -8.835 -1.250 14.816 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.641 -2.562 13.979 1.00 0.00 H new ATOM 381 N THR A 24 -4.030 -1.163 6.955 1.00 0.00 N ATOM 382 CA THR A 24 -3.858 0.951 4.953 1.00 0.00 C ATOM 383 C THR A 24 -1.528 1.028 4.726 1.00 0.00 C ATOM 384 O THR A 24 -4.969 -0.639 4.038 1.00 0.00 O ATOM 385 CB THR A 24 -2.534 -1.740 5.458 1.00 0.00 C ATOM 386 OG1 THR A 24 -1.309 -1.401 3.183 1.00 0.00 O ATOM 387 CG2 THR A 24 -2.920 -2.108 3.134 1.00 0.00 C ATOM 0 HA THR A 24 -4.531 1.725 4.582 1.00 0.00 H new ATOM 0 HB THR A 24 -2.471 -2.168 6.459 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.556 -0.786 3.305 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.546 -3.093 2.854 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.989 -2.055 2.930 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.402 -1.345 2.554 1.00 0.00 H new ATOM 395 N GLY A 25 -5.658 -1.609 4.283 1.00 0.00 N ATOM 396 CA GLY A 25 -4.451 0.814 2.739 1.00 0.00 C ATOM 397 C GLY A 25 -6.819 0.852 1.349 1.00 0.00 C ATOM 398 O GLY A 25 -7.063 0.753 0.297 1.00 0.00 O ATOM 0 HA2 GLY A 25 -4.238 1.700 3.337 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.558 0.605 2.150 1.00 0.00 H new ATOM 402 N LYS A 26 -6.208 1.733 1.483 1.00 0.00 N ATOM 403 CA LYS A 26 -8.641 0.061 2.216 1.00 0.00 C ATOM 404 C LYS A 26 -5.735 -3.877 -3.278 1.00 0.00 C ATOM 405 O LYS A 26 -4.863 -4.351 -2.852 1.00 0.00 O ATOM 406 CB LYS A 26 -7.053 0.893 4.014 1.00 0.00 C ATOM 407 CG LYS A 26 -9.026 2.028 1.450 1.00 0.00 C ATOM 408 CD LYS A 26 -9.332 1.640 0.489 1.00 0.00 C ATOM 409 CE LYS A 26 -6.053 -1.577 -0.272 1.00 0.00 C ATOM 410 NZ LYS A 26 -4.563 -2.795 -1.129 1.00 0.00 N ATOM 0 HA LYS A 26 -9.700 -0.138 2.379 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.313 0.976 5.069 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.968 0.807 3.959 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.974 2.242 1.944 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.575 2.987 1.197 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.333 1.209 0.519 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.340 2.410 -0.282 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.445 -1.286 0.585 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.675 -2.413 0.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.800 -3.795 -0.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.507 -2.608 -2.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.645 -2.584 -0.687 1.00 0.00 H new ATOM 424 N ASN A 27 -5.425 -3.228 -4.084 1.00 0.00 N ATOM 425 CA ASN A 27 -7.517 -4.475 -4.330 1.00 0.00 C ATOM 426 C ASN A 27 -3.871 -1.203 -2.978 1.00 0.00 C ATOM 427 O ASN A 27 -5.695 -0.043 -2.462 1.00 0.00 O ATOM 428 CB ASN A 27 -5.949 -5.895 -4.813 1.00 0.00 C ATOM 429 CG ASN A 27 -6.433 -5.661 -6.202 1.00 0.00 C ATOM 430 OD1 ASN A 27 -6.319 -6.532 -6.760 1.00 0.00 O ATOM 431 ND2 ASN A 27 -5.882 -4.895 -6.638 1.00 0.00 N ATOM 0 HA ASN A 27 -8.580 -4.706 -4.397 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.927 -5.585 -4.594 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.067 -6.904 -4.419 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.343 -5.073 -7.486 1.00 0.00 H new ATOM 438 N GLY A 28 -6.533 -0.003 -1.956 1.00 0.00 N ATOM 439 CA GLY A 28 -4.966 0.697 -4.295 1.00 0.00 C ATOM 440 C GLY A 28 -6.864 2.317 -2.512 1.00 0.00 C ATOM 441 O GLY A 28 -7.605 1.327 -4.271 1.00 0.00 O ATOM 0 HA2 GLY A 28 -3.883 0.815 -4.270 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -5.228 0.376 -5.303 1.00 0.00 H new ATOM 445 N ARG A 29 -7.992 0.500 -3.692 1.00 0.00 N ATOM 446 CA ARG A 29 -8.738 2.319 -4.556 1.00 0.00 C ATOM 447 C ARG A 29 0.877 0.855 -1.761 1.00 0.00 C ATOM 448 O ARG A 29 0.316 -1.228 -1.929 1.00 0.00 O ATOM 449 CB ARG A 29 -9.765 1.850 -5.019 1.00 0.00 C ATOM 450 CG ARG A 29 -3.917 1.506 -1.428 1.00 0.00 C ATOM 451 CD ARG A 29 -3.022 3.239 -0.653 1.00 0.00 C ATOM 452 NE ARG A 29 -3.812 1.247 1.018 1.00 0.00 N ATOM 453 CZ ARG A 29 -1.291 3.121 1.526 1.00 0.00 C ATOM 454 NH1 ARG A 29 -1.183 0.635 -1.524 1.00 0.00 N ATOM 455 NH2 ARG A 29 -3.065 2.712 2.745 1.00 0.00 N ATOM 0 HA ARG A 29 -9.074 3.332 -4.776 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.761 1.969 -4.593 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.896 1.509 -6.046 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.097 0.836 -0.587 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.178 1.023 -2.067 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.965 3.448 -0.818 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.542 4.197 -0.671 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.437 0.485 1.281 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.977 0.022 -1.711 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.361 0.603 -2.127 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.176 3.165 3.652 1.00 0.00 H new ATOM 469 N VAL A 30 -0.362 -1.811 -2.552 1.00 0.00 N ATOM 470 CA VAL A 30 -1.032 -1.524 -0.301 1.00 0.00 C ATOM 471 C VAL A 30 -1.143 0.270 -4.262 1.00 0.00 C ATOM 472 O VAL A 30 -1.904 -0.055 -3.738 1.00 0.00 O ATOM 473 CB VAL A 30 1.794 -1.548 -2.249 1.00 0.00 C ATOM 474 CG1 VAL A 30 2.429 -1.148 -1.476 1.00 0.00 C ATOM 475 CG2 VAL A 30 0.154 -3.232 0.854 1.00 0.00 C ATOM 0 HA VAL A 30 -1.473 -1.640 0.689 1.00 0.00 H new ATOM 0 HB VAL A 30 2.121 -1.521 -3.288 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.446 -1.049 -1.856 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.059 -0.169 -1.171 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.426 -1.821 -0.618 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.829 -3.986 1.258 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.044 -2.477 1.615 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.783 -3.705 0.559 1.00 0.00 H new ATOM 485 N LEU A 31 -1.274 0.498 -5.724 1.00 0.00 N ATOM 486 CA LEU A 31 -2.763 0.467 -6.094 1.00 0.00 C ATOM 487 C LEU A 31 -2.240 5.024 -4.611 1.00 0.00 C ATOM 488 O LEU A 31 1.013 4.257 -5.338 1.00 0.00 O ATOM 489 CB LEU A 31 -3.234 -0.395 -5.646 1.00 0.00 C ATOM 490 CG LEU A 31 -4.031 0.549 -8.065 1.00 0.00 C ATOM 491 CD1 LEU A 31 -0.712 4.455 -6.594 1.00 0.00 C ATOM 492 CD2 LEU A 31 -0.028 2.006 -7.093 1.00 0.00 C ATOM 0 H LEU A 31 -0.564 0.657 -6.439 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.361 0.311 -6.992 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.706 -1.344 -5.556 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.868 -0.298 -4.765 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.860 0.224 -8.694 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.679 5.217 -7.373 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.065 4.901 -5.664 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.287 4.046 -6.444 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.336 2.637 -7.904 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.066 2.586 -6.171 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.646 1.159 -6.962 1.00 0.00 H new ATOM 504 N LYS A 32 1.716 4.953 -6.043 1.00 0.00 N ATOM 505 CA LYS A 32 0.878 2.982 -3.798 1.00 0.00 C ATOM 506 C LYS A 32 4.424 4.416 -5.719 1.00 0.00 C ATOM 507 O LYS A 32 3.674 2.350 -6.011 1.00 0.00 O ATOM 508 CB LYS A 32 3.213 4.426 -3.514 1.00 0.00 C ATOM 509 CG LYS A 32 2.674 2.214 -2.400 1.00 0.00 C ATOM 510 CD LYS A 32 4.330 3.715 -1.265 1.00 0.00 C ATOM 511 CE LYS A 32 6.394 3.205 -1.332 1.00 0.00 C ATOM 512 NZ LYS A 32 7.812 1.206 -3.636 1.00 0.00 N ATOM 0 HA LYS A 32 0.086 2.373 -3.362 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.945 4.506 -4.318 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.250 5.361 -2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.692 2.039 -1.961 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.994 1.274 -2.849 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.222 4.710 -1.696 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.043 3.789 -0.216 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.935 4.150 -1.382 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.623 2.757 -0.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.830 1.120 -3.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.372 0.265 -3.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.673 1.614 -4.582 1.00 0.00 H new ATOM 526 N GLU A 33 3.107 1.616 -5.670 1.00 0.00 N ATOM 527 CA GLU A 33 5.439 2.536 -7.116 1.00 0.00 C ATOM 528 C GLU A 33 5.918 -1.329 -9.969 1.00 0.00 C ATOM 529 O GLU A 33 4.194 -0.995 -9.920 1.00 0.00 O ATOM 530 CB GLU A 33 3.403 0.414 -7.944 1.00 0.00 C ATOM 531 CG GLU A 33 5.231 1.138 -9.580 1.00 0.00 C ATOM 532 CD GLU A 33 7.164 1.530 -8.262 1.00 0.00 C ATOM 533 OE1 GLU A 33 5.104 -1.003 -9.340 1.00 0.00 O ATOM 534 OE2 GLU A 33 7.501 -0.049 -8.941 1.00 0.00 O ATOM 0 HA GLU A 33 6.089 3.394 -6.945 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.413 -0.579 -7.495 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.359 0.675 -8.117 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.417 0.365 -10.325 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.938 2.038 -10.120 1.00 0.00 H new ATOM 541 N ASP A 34 4.992 -1.694 -8.517 1.00 0.00 N ATOM 542 CA ASP A 34 4.394 3.803 -9.051 1.00 0.00 C ATOM 543 C ASP A 34 -2.810 0.177 -0.613 1.00 0.00 C ATOM 544 O ASP A 34 -2.739 1.084 -1.424 1.00 0.00 O ATOM 545 CB ASP A 34 -2.982 0.090 1.908 1.00 0.00 C ATOM 546 CG ASP A 34 -2.672 1.452 2.513 1.00 0.00 C ATOM 547 OD1 ASP A 34 -2.059 2.232 1.811 1.00 0.00 O ATOM 548 OD2 ASP A 34 -3.067 1.629 3.660 1.00 0.00 O ATOM 0 HA ASP A 34 4.853 4.492 -9.760 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.037 -0.105 1.715 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.595 -0.765 2.462 1.00 0.00 H new ATOM 553 N ILE A 35 -2.095 -0.910 -0.684 1.00 0.00 N ATOM 554 CA ILE A 35 -1.138 -1.088 -1.784 1.00 0.00 C ATOM 555 C ILE A 35 -1.867 -1.315 -3.101 1.00 0.00 C ATOM 556 O ILE A 35 -1.386 -0.946 -4.157 1.00 0.00 O ATOM 557 CB ILE A 35 -0.279 -2.307 -1.463 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.166 -2.236 -0.009 1.00 0.00 C ATOM 559 CG2 ILE A 35 0.960 -2.289 -2.383 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.237 -3.291 0.269 1.00 0.00 C ATOM 0 HA ILE A 35 -0.524 -0.193 -1.886 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.848 -3.223 -1.622 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.558 -1.243 0.211 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.689 -2.394 0.648 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.586 -3.155 -2.167 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.640 -2.323 -3.425 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.530 -1.376 -2.208 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.546 -3.229 1.312 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.831 -4.283 0.069 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.098 -3.114 -0.376 1.00 0.00 H new ATOM 572 N ASP A 36 -3.020 -1.931 -3.022 1.00 0.00 N ATOM 573 CA ASP A 36 -3.781 -2.187 -4.263 1.00 0.00 C ATOM 574 C ASP A 36 -3.937 -0.900 -5.054 1.00 0.00 C ATOM 575 O ASP A 36 -3.814 -0.886 -6.264 1.00 0.00 O ATOM 576 CB ASP A 36 -5.177 -2.700 -3.880 1.00 0.00 C ATOM 577 CG ASP A 36 -5.896 -3.185 -5.138 1.00 0.00 C ATOM 578 OD1 ASP A 36 -6.521 -2.343 -5.764 1.00 0.00 O ATOM 579 OD2 ASP A 36 -5.784 -4.372 -5.405 1.00 0.00 O ATOM 0 HA ASP A 36 -3.250 -2.921 -4.870 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.094 -3.512 -3.158 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.751 -1.906 -3.402 1.00 0.00 H new ATOM 584 N ALA A 37 -4.202 0.166 -4.349 1.00 0.00 N ATOM 585 CA ALA A 37 -4.369 1.471 -5.028 1.00 0.00 C ATOM 586 C ALA A 37 -3.024 2.007 -5.501 1.00 0.00 C ATOM 587 O ALA A 37 -2.941 2.664 -6.522 1.00 0.00 O ATOM 588 CB ALA A 37 -4.969 2.466 -4.021 1.00 0.00 C ATOM 0 HA ALA A 37 -5.021 1.344 -5.892 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.100 3.435 -4.502 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.935 2.097 -3.677 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.297 2.571 -3.169 1.00 0.00 H new ATOM 594 N PHE A 38 -1.990 1.721 -4.751 1.00 0.00 N ATOM 595 CA PHE A 38 -0.647 2.207 -5.148 1.00 0.00 C ATOM 596 C PHE A 38 -0.386 1.996 -6.628 1.00 0.00 C ATOM 597 O PHE A 38 -0.355 2.934 -7.400 1.00 0.00 O ATOM 598 CB PHE A 38 0.408 1.417 -4.387 1.00 0.00 C ATOM 599 CG PHE A 38 1.761 2.039 -4.672 1.00 0.00 C ATOM 600 CD1 PHE A 38 2.140 3.170 -4.000 1.00 0.00 C ATOM 601 CD2 PHE A 38 2.626 1.472 -5.597 1.00 0.00 C ATOM 602 CE1 PHE A 38 3.372 3.737 -4.225 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.860 2.039 -5.825 1.00 0.00 C ATOM 604 CZ PHE A 38 4.235 3.176 -5.138 1.00 0.00 C ATOM 0 H PHE A 38 -2.023 1.176 -3.889 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.603 3.273 -4.924 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.199 1.435 -3.317 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.397 0.372 -4.696 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.465 3.621 -3.287 1.00 0.00 H new ATOM 0 HD2 PHE A 38 2.331 0.585 -6.139 1.00 0.00 H new ATOM 0 HE1 PHE A 38 3.663 4.625 -3.684 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.535 1.594 -6.541 1.00 0.00 H new ATOM 0 HZ PHE A 38 5.202 3.623 -5.316 1.00 0.00 H new ATOM 614 N LEU A 39 -0.205 0.761 -6.993 1.00 0.00 N ATOM 615 CA LEU A 39 0.061 0.447 -8.413 1.00 0.00 C ATOM 616 C LEU A 39 -1.153 0.747 -9.289 1.00 0.00 C ATOM 617 O LEU A 39 -1.072 1.527 -10.214 1.00 0.00 O ATOM 618 CB LEU A 39 0.408 -1.046 -8.502 1.00 0.00 C ATOM 619 CG LEU A 39 0.590 -1.466 -9.973 1.00 0.00 C ATOM 620 CD1 LEU A 39 1.614 -0.547 -10.660 1.00 0.00 C ATOM 621 CD2 LEU A 39 1.102 -2.912 -10.013 1.00 0.00 C ATOM 0 H LEU A 39 -0.230 -0.043 -6.366 1.00 0.00 H new ATOM 0 HA LEU A 39 0.883 1.065 -8.774 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.322 -1.248 -7.943 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.384 -1.638 -8.043 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.364 -1.388 -10.495 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.736 -0.851 -11.699 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.261 0.483 -10.623 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.572 -0.621 -10.145 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.235 -3.222 -11.049 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.056 -2.975 -9.490 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.379 -3.568 -9.528 1.00 0.00 H new ATOM 633 N ALA A 40 -2.262 0.124 -8.983 1.00 0.00 N ATOM 634 CA ALA A 40 -3.479 0.369 -9.793 1.00 0.00 C ATOM 635 C ALA A 40 -3.690 1.863 -10.031 1.00 0.00 C ATOM 636 O ALA A 40 -4.171 2.567 -9.166 1.00 0.00 O ATOM 637 CB ALA A 40 -4.689 -0.187 -9.029 1.00 0.00 C ATOM 0 H ALA A 40 -2.372 -0.537 -8.214 1.00 0.00 H new ATOM 0 HA ALA A 40 -3.364 -0.121 -10.760 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.596 -0.016 -9.609 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -4.557 -1.257 -8.868 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.774 0.317 -8.066 1.00 0.00 H new ATOM 643 N GLY A 41 -3.326 2.315 -11.202 1.00 0.00 N ATOM 644 CA GLY A 41 -3.496 3.765 -11.517 1.00 0.00 C ATOM 645 C GLY A 41 -4.936 4.055 -11.951 1.00 0.00 C ATOM 646 O GLY A 41 -5.207 5.061 -12.578 1.00 0.00 O ATOM 0 H GLY A 41 -2.922 1.749 -11.948 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.246 4.365 -10.642 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.806 4.054 -12.310 1.00 0.00 H new ATOM 650 N GLY A 42 -5.834 3.170 -11.605 1.00 0.00 N ATOM 651 CA GLY A 42 -7.263 3.380 -11.988 1.00 0.00 C ATOM 652 C GLY A 42 -7.941 4.338 -11.006 1.00 0.00 C ATOM 653 O GLY A 42 -7.431 4.598 -9.935 1.00 0.00 O ATOM 0 H GLY A 42 -5.643 2.318 -11.078 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.320 3.784 -12.999 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.788 2.425 -11.996 1.00 0.00 H new ATOM 657 N ALA A 43 -9.087 4.842 -11.392 1.00 0.00 N ATOM 658 CA ALA A 43 -9.811 5.784 -10.496 1.00 0.00 C ATOM 659 C ALA A 43 -10.553 5.027 -9.399 1.00 0.00 C ATOM 660 CB ALA A 43 -10.834 6.557 -11.342 1.00 0.00 C ATOM 0 H ALA A 43 -9.546 4.642 -12.281 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.094 6.459 -10.029 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -11.378 7.255 -10.706 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -10.315 7.109 -12.126 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.535 5.856 -11.795 1.00 0.00 H new TER 666 ALA A 43 END