HEADER SERINE HYDROLASE 23-JUN-96 2ACE TITLE NATIVE ACETYLCHOLINESTERASE (E.C. 3.1.1.7) FROM TORPEDO TITLE 1 CALIFORNICA COMPND MOL_ID: 1; COMPND 1 MOLECULE: ACETYLCHOLINESTERASE; COMPND 2 CHAIN: NULL; COMPND 3 EC: 3.1.1.7; COMPND 4 BIOLOGICAL_UNIT: DIMER IN SOLUTION, ACTIVE AS MONOMER SOURCE MOL_ID: 1; SOURCE 1 ORGANISM_SCIENTIFIC: TORPEDO CALIFORNICA; SOURCE 2 ORGANISM_COMMON: PACIFIC ELECTRIC RAY; SOURCE 3 VARIANT: G2 FORM; SOURCE 4 ORGAN: ELECTRIC ORGAN; SOURCE 5 TISSUE: ELECTROPLAQUE KEYWDS SERINE HYDROLASE, NEUROTRANSMITTER CLEAVAGE, CATALYTIC KEYWDS 1 TRIAD, ALPHA/BETA HYDROLASE EXPDTA single-crystal x-ray diffraction AUTHOR M.Harel,M.L.Raves,I.Silman,J.L.Sussman JRNL AUTH M.L.Raves,M.Harel,Y.-P.Pang,I.Silman, JRNL AUTH 2 A.P.Kozikowski,J.L.Sussman JRNL TITL 3D STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH JRNL TITL 2 THE NOOTROPIC ALKALOID, (-)-HUPERZINE A JRNL REF TO BE PUBLISHED JRNL REFN 0353 REMARK 1 REFERENCE 1 REMARK 1 AUTH G.Bucht,K.Hjalmarsson REMARK 1 TITL RESIDUES IN TORPEDO CALIFORNICA REMARK 1 TITL 2 ACETYLCHOLINESTERASE NECESSARY FOR PROCESSING TO A REMARK 1 TITL 3 GLYCOSYL PHOSPHATIDYLINOSITOL-ANCHORED FORM REMARK 1 REF BIOCHIM.BIOPHYS.ACTA V.1292 223 1996 REMARK 1 REFN ASTM BBACAQ NE ISSN 0006-3002 0113 REMARK 1 REFERENCE 2 REMARK 1 AUTH P.H.Axelsen,M.Harel,I.Silman,J.L.Sussman REMARK 1 TITL STRUCTURE AND DYNAMICS OF THE ACTIVE SITE GORGE OF REMARK 1 TITL 2 ACETYLCHOLINESTERASE: SYNERGISTIC USE OF MOLECULAR REMARK 1 TITL 3 DYNAMICS SIMULATION AND X-RAY CRYSTALLOGRAPHY REMARK 1 REF PROTEIN SCI. V. 3 188 1994 REMARK 1 REFN ASTM PRCIEI US ISSN 0961-8368 0795 REMARK 1 REFERENCE 3 REMARK 1 AUTH M.Harel,I.Schalk,L.Ehret-Sabatier,F.Bouet, REMARK 1 AUTH 2 M.Goeldner,C.Hirth,P.H.Axelsen,I.Silman,J.L.Sussman REMARK 1 TITL QUATERNARY LIGAND BINDING TO AROMATIC RESIDUES IN REMARK 1 TITL 2 THE ACTIVE-SITE GORGE OF ACETYLCHOLINESTERASE REMARK 1 REF PROC.NAT.ACAD.SCI.USA V. 90 9031 1993 REMARK 1 REFN ASTM PNASA6 US ISSN 0027-8424 0040 REMARK 1 REFERENCE 4 REMARK 1 AUTH J.L.Sussman,M.Harel,F.Frolow,C.Oefner,A.Goldman, REMARK 1 AUTH 2 L.Toker,I.Silman REMARK 1 TITL ATOMIC STRUCTURE OF ACETYLCHOLINESTERASE FROM REMARK 1 TITL 2 TORPEDO CALIFORNICA: A PROTOTYPIC REMARK 1 TITL 3 ACETYLCHOLINE-BINDING PROTEIN REMARK 1 REF SCIENCE V. 253 872 1991 REMARK 1 REFN ASTM SCIEAS US ISSN 0036-8075 0038 REMARK 1 REFERENCE 5 REMARK 1 AUTH J.L.Sussman,M.Harel,F.Frolow,L.Varon,L.Toker, REMARK 1 AUTH 2 A.H.Futerman,I.Silman REMARK 1 TITL PURIFICATION AND CRYSTALLIZATION OF A DIMERIC FORM REMARK 1 TITL 2 OF ACETYLCHOLINESTERASE FROM TORPEDO CALIFORNICA REMARK 1 TITL 3 SUBSEQUENT TO SOLUBILIZATION WITH REMARK 1 TITL 4 PHOSPHATIDYLINOSITOL-SPECIFIC PHOSPHOLIPASE C REMARK 1 REF J.MOL.BIOL. V. 203 821 1988 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 0070 REMARK 1 REFERENCE 6 REMARK 1 AUTH M.Schumacher,S.Camp,Y.Maulet,M.Newton, REMARK 1 AUTH 2 K.Macphee-Quigley,S.S.Taylor,T.Friedmann,P.Taylor REMARK 1 TITL PRIMARY STRUCTURE OF TORPEDO CALIFORNICA REMARK 1 TITL 2 ACETYLCHOLINESTERASE DEDUCED FROM ITS CDNA SEQUENCE REMARK 1 REF NATURE V. 319 407 1986 REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 0006 REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 8.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.0 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 96.6 REMARK 3 NUMBER OF REFLECTIONS : 30035 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING SET) : 0.199 REMARK 3 FREE R VALUE : 0.258 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.2 REMARK 3 FREE R VALUE TEST SET COUNT : 1555 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.006 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.50 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.61 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 99.3 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 3181 REMARK 3 BIN R VALUE (WORKING SET) : 0.308 REMARK 3 BIN FREE R VALUE : 0.390 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 5.2 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 167 REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.025 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 4143 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 204 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 33.9 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 24.5 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.25 REMARK 3 ESD FROM SIGMAA (A) : 0.27 REMARK 3 LOW RESOLUTION CUTOFF (A) : 8.00 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.33 REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.016 REMARK 3 BOND ANGLES (DEGREES) : 1.9 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 24.2 REMARK 3 IMPROPER ANGLES (DEGREES) : 1.60 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : 1.41 ; 1.50 REMARK 3 MAIN-CHAIN ANGLE (A**2) : 2.26 ; 2.00 REMARK 3 SIDE-CHAIN BOND (A**2) : 2.09 ; 2.00 REMARK 3 SIDE-CHAIN ANGLE (A**2) : 3.12 ; 2.50 REMARK 3 NCS MODEL : NULL REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 PARAMETER FILE 1 : PARHCSDX.PRO REMARK 3 PARAMETER FILE 2 : PARAM11.WAT REMARK 3 TOPOLOGY FILE 1 : TOPHCSDX.PRO REMARK 3 TOPOLOGY FILE 2 : TOPH11.WAT REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2ACE COMPLIES WITH FORMAT V. 2.1, 25-OCT-1996 REMARK 6 REMARK 6 TORPEDO CALIFONICA ACETYLCHOLINESTERASE IS A G2 DIMER IN REMARK 6 SOLUTION (SEE SUSSMAN 1988). THE ASYMMETRIC UNIT CONTAINS REMARK 6 A MONOMER, WITH THE CRYSTALLOGRAPHIC TWO-FOLD AXIS RELATING REMARK 6 THE TWO MONOMERS IN A DIMER. REMARK 7 REMARK 7 THE ORIGINAL ACETYLCHOLINESTERASE STRUCTURE, 1ACE, WAS REMARK 7 SHOWN TO CONTAIN AN INHIBITOR, DECAMETHONIUM, INSIDE THE REMARK 7 ACTIVE-SITE GORGE (SEE AXELSEN 1994), AND HAS, THEREFORE, REMARK 7 BEEN REPLACED WITH THE CURRENT NATIVE STRUCTURE. REMARK 8 REMARK 8 SEVERAL RESIDUES ARE NOT SEEN IN THE CRYSTAL STRUCTURE, REMARK 8 DUE TO DISORDER. THESE INCLUDE THREE N-TERMINAL RESIDUES REMARK 8 (ASP 1, ASP 2, HIS 3), THE LOOP FROM PRO 485 TO GLU 489 REMARK 8 AND THE C-TERMINAL RESIDUES AFTER THR 535. REMARK 9 REMARK 9 THERE IS RECENT EVIDENCE (SEE BUCHT 1996) THAT THE GPI REMARK 9 ANCHOR IS ATTACHED TO EITHER SER 543 OR SER 544, NOT TO REMARK 9 CYS 537. REMARK 10 REMARK 10 THE NATURAL SUBSTRATE ACETYLCHOLINE, IN AN ALL-TRANS REMARK 10 CONFORMATION, HAS BEEN MANUALLY DOCKED INTO THE ACTIVE REMARK 10 SITE, COVALENTLY BOUND TO SER 200 IN A TETRAHEDRAL REMARK 10 INTERMEDIATE CONFORMATION. THE ACETYLCHOLINE IS A MODEL, REMARK 10 NOT DERIVED FROM THE EXPERIMENTAL DATA. REMARK 11 REMARK 11 THR 535 IS THE LAST RESIDUE OBSERVED AT THE C-TERMINUS. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : OCT-1993 REMARK 200 TEMPERATURE (KELVIN) : 273 REMARK 200 PH : 5.8 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : DESY REMARK 200 BEAMLINE : X11 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.92 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 46243 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.25 REMARK 200 RESOLUTION RANGE LOW (A) : 25.0 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0. REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 96.6 REMARK 200 DATA REDUNDANCY : 1.9 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.095 REMARK 200 FOR THE DATA SET : 7.4 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.25 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.33 REMARK 200 COMPLETENESS FOR SHELL (%) : 96.7 REMARK 200 DATA REDUNDANCY IN SHELL : 1.8 REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : 0.713 REMARK 200 FOR SHELL : 0.9 REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REMARK 200 REPLACEMENT REMARK 200 SOFTWARE USED: X-PLOR REMARK 200 STARTING MODEL: PDB ENTRY 1ACE REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 68. REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.8 REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN WAS CRYSTALLIZED FROM REMARK 280 35% PEG 200, 100 MM MES, PH 5.8, AT 4 DEG. REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z+1/3 REMARK 290 3555 Y-X,-X,Z+2/3 REMARK 290 4555 Y,X,-Z REMARK 290 5555 X-Y,-Y,2/3-Z REMARK 290 6555 -X,Y-X,1/3-Z REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -0.500000 -0.866007 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866044 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 45.56847 REMARK 290 SMTRY1 3 -0.500000 0.866007 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866044 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 91.13693 REMARK 290 SMTRY1 4 -0.500000 0.866007 0.000000 0.00000 REMARK 290 SMTRY2 4 0.866044 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 91.13693 REMARK 290 SMTRY1 6 -0.500000 -0.866007 0.000000 0.00000 REMARK 290 SMTRY2 6 -0.866044 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 45.56847 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE REMARK 300 THE ENZYME IS A GPI-ANCHORED DIMER, THE TWO MONOMERS IN REMARK 300 THE DIMER ARE RELATED BY CRYSTALLOGRAPHIC TWO-FOLD REMARK 300 SYMMETRY. REMARK 350 REMARK 350 GENERATING THE BIOMOLECULE 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 APPLY THE FOLLOWING TO CHAINS: NULL REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 56.20500 REMARK 350 BIOMT2 1 0.000000 -1.000000 0.000000 97.35000 REMARK 350 BIOMT3 1 0.000000 0.000000 -1.000000 91.13300 REMARK 375 REMARK 375 SPECIAL POSITION REMARK 375 HOH 732 LIES ON A SPECIAL POSITION. REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 HIS 26 ND1 CE1 NE2 CD2 REMARK 470 ASN 42 CG OD1 ND2 REMARK 470 ARG 46 CZ NH1 NH2 REMARK 470 GLU 89 CD OE1 OE2 REMARK 470 GLN 162 OE1 NE2 REMARK 470 ARG 250 CZ NH1 NH2 REMARK 470 ASN 257 CG OD1 ND2 REMARK 470 GLU 260 OE1 OE2 REMARK 470 GLU 268 OE1 OE2 REMARK 470 LYS 270 CE NZ REMARK 470 GLU 344 OE1 OE2 REMARK 470 GLU 350 OE1 OE2 REMARK 470 LYS 357 NZ REMARK 470 ASP 365 OD1 OD2 REMARK 470 LYS 413 CD CE NZ REMARK 470 LYS 491 CD CE NZ REMARK 470 LYS 498 CG CD CE NZ REMARK 470 GLU 499 OE1 OE2 REMARK 470 GLU 508 CD OE1 OE2 REMARK 470 LYS 511 CD CE NZ REMARK 470 ARG 515 CZ NH1 NH2 REMARK 470 GLN 526 OE1 NE2 REMARK 470 ASN 533 CG OD1 ND2 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. SOME OF THESE MAY BE ATOMS REMARK 500 LOCATED ON SPECIAL POSITIONS IN THE CELL. REMARK 500 DISTANCE CUTOFF: 2.2 ANGSTROMS REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 O HOH 732 O HOH 732 4556 0.01 REMARK 500 NE2 GLN 374 O HOH 732 4556 2.04 REMARK 500 O HOH 732 NE2 GLN 374 4556 2.04 REMARK 600 REMARK 600 HETEROGEN REMARK 600 ACH 998, ACETYLCHOLINE WAS MANUALLY MODELED IN THE ACTIVE REMARK 600 SITE, AND IS COVALENTLY ATTACHED TO SER 200 IN THE REMARK 600 TETRAHEDRAL INTERMEDIATE STATE. REMARK 650 REMARK 650 HELIX REMARK 650 DETERMINATION METHOD: REMARK 650 AUTHOR-DETERMINED REMARK 700 REMARK 700 SHEET REMARK 700 DETERMINATION METHOD: AUTHOR-DETERMINED REMARK 700 STRAND: B 1; THERE IS A CENTRAL ELEVEN-STRANDED SHEET AND REMARK 700 A SMALL THREE-STRANDED SHEET AT THE N-TERMINUS. REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: CAT REMARK 800 SITE_DESCRIPTION: CATALYTIC TRIAD. REMARK 999 REMARK 999 SEQUENCE REMARK 999 2ACE SWS P04058 1 - 24 NOT IN ATOMS LIST REMARK 999 2ACE SWS P04058 557 - 586 NOT IN ATOMS LIST REMARK 960 REMARK 960 EMBEDDED CIF REMARK 960 REMARK 960 ################################################### REMARK 960 # # REMARK 960 # Converted from PDB format to CIF format by # REMARK 960 # pdb2cif version 2.3.6 15 Jun 98 # REMARK 960 # by # REMARK 960 # P.E. Bourne, H.J. Bernstein and F.C. Bernstein # REMARK 960 # # REMARK 960 # *** See the remarks at the end of this *** # REMARK 960 # *** file for information on conversion *** # REMARK 960 # *** of this entry and on the program *** # REMARK 960 # *** pdb2cif *** # REMARK 960 ################################################### REMARK 960 REMARK 960 REMARK 960 data_2ACE REMARK 960 REMARK 960 _entry.id 2ACE REMARK 960 REMARK 960 REMARK 960 REMARK 960 ################## REMARK 960 # # REMARK 960 # STRUCT # REMARK 960 # # REMARK 960 ################## REMARK 960 REMARK 960 loop_ REMARK 960 _struct.entry_id REMARK 960 2ACE REMARK 960 _struct.title REMARK 960 ' NATIVE ACETYLCHOLINESTERASE (E.C. 3.1.1.7) FROM TORPEDO' REMARK 960 _exptl.method REMARK 960 'single-crystal x-ray diffraction' REMARK 960 REMARK 960 REMARK 960 REMARK 960 #################### REMARK 960 # # REMARK 960 # AUDIT_AUTHOR # REMARK 960 # # REMARK 960 #################### REMARK 960 REMARK 960 REMARK 960 _audit_author.name .0 REMARK 960 #< not correct type REMARK 960 _citation.id primary REMARK 960 _citation.page_first .0 REMARK 960 #< not correct type REMARK 960 _citation.year ? REMARK 960 _symmetry.entry_id 2ACE REMARK 960 _audit.revision_id 2ACE REMARK 960 _audit.creation_date 1996-06-23 REMARK 960 ; REMARK 960 1998-06-15 Converted to mmCIF format by pdb2cif.pl 2.3.6 REMARK 960 ; REMARK 960 REMARK 960 REMARK 960 ############################# REMARK 960 # # REMARK 960 # STRUCT_KEYWORDS # REMARK 960 # # REMARK 960 ############################# REMARK 960 REMARK 960 loop_ REMARK 960 _struct_keywords.entry_id REMARK 960 _entity_poly_seq.entity_id REMARK 960 1 REMARK 960 ; REMARK 960 Protein chain: * REMARK 960 ; REMARK 960 2 'het group ACH' REMARK 960 3 HOH REMARK 960 REMARK 960 loop_ REMARK 960 _entity_name_com.entity_id REMARK 960 _entity_name_com.name REMARK 960 2 REMARK 960 ; REMARK 960 ACETYLCHOLINE REMARK 960 ; REMARK 960 REMARK 960 loop_ REMARK 960 _struct_asym.entity_id REMARK 960 _struct_asym.id REMARK 960 _struct_ref.id REMARK 960 _struct_ref.entity_id REMARK 960 _struct_ref.biol_id REMARK 960 _struct_ref.db_name REMARK 960 _struct_ref.db_code REMARK 960 _struct_ref.seq_align REMARK 960 1 1 * SWS 'P04058 ACES_TORCA' partial REMARK 960 yes . REMARK 960 REMARK 960 loop_ REMARK 960 _struct_ref_seq.align_id REMARK 960 _struct_ref_seq.ref_id REMARK 960 _struct_ref_seq.seq_align_beg REMARK 960 _struct_ref_seq.seq_align_end REMARK 960 _struct_ref_seq.db_align_beg REMARK 960 _struct_ref_seq.db_align_end REMARK 960 _struct_ref_seq.details REMARK 960 1 1 4 484 25 505 . REMARK 960 2 1 490 535 511 556 . REMARK 960 REMARK 960 loop_ REMARK 960 _struct_ref_seq_dif.align_id REMARK 960 _struct_ref_seq_dif.seq_num REMARK 960 _struct_ref_seq_dif.mon_id REMARK 960 _struct_ref_seq_dif.db_seq_num REMARK 960 #< not in dictionary REMARK 960 _struct_ref_seq_dif.db_mon_id REMARK 960 _struct_ref_seq_dif.details REMARK 960 2 . . 506 PRO REMARK 960 'Chain *: GAP IN PDB ENTRY' REMARK 960 2 . . 507 HIS REMARK 960 'Chain *: GAP IN PDB ENTRY' REMARK 960 2 . . 508 SER REMARK 960 'Chain *: GAP IN PDB ENTRY' REMARK 960 2 . . 509 GLN REMARK 960 'Chain *: GAP IN PDB ENTRY' REMARK 960 2 . . 510 GLU REMARK 960 'Chain *: GAP IN PDB ENTRY' REMARK 960 REMARK 960 REMARK 960 REMARK 960 #################### REMARK 960 # # REMARK 960 # CHEM_COMP # REMARK 960 # # REMARK 960 #################### REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _chem_comp.id REMARK 960 _chem_comp.formula REMARK 960 _chem_comp.name REMARK 960 _chem_comp.mon_nstd_details REMARK 960 ACH REMARK 960 ; REMARK 960 C7 H16 N1 O2 1+ REMARK 960 ; REMARK 960 ;ACETYLCHOLINE REMARK 960 ; REMARK 960 ; REMARK 960 ; REMARK 960 HOH REMARK 960 ; REMARK 960 204(H2 O1) REMARK 960 ; REMARK 960 ; REMARK 960 ; REMARK 960 ; REMARK 960 ; REMARK 960 ALA 'C3 H7 N1 O2' REMARK 960 Alanine . REMARK 960 ARG 'C6 H14 N4 O2' REMARK 960 Arginine REMARK 960 . REMARK 960 ASN 'C4 H8 N2 O3' REMARK 960 Asparagine REMARK 960 . REMARK 960 ASP 'C4 H7 N1 O4' REMARK 960 'Aspartic acid' REMARK 960 . REMARK 960 CYS 'C3 H7 N1 O2 S1' REMARK 960 Cysteine REMARK 960 . REMARK 960 GLN 'C5 H10 N2 O3' REMARK 960 Glutamine REMARK 960 . REMARK 960 GLU 'C5 H9 N1 O4' REMARK 960 'Glutamic acid' REMARK 960 . REMARK 960 GLY 'C2 H5 N1 O2' REMARK 960 Glycine . REMARK 960 HIS 'C6 H9 N3 O2' REMARK 960 Histidine REMARK 960 . REMARK 960 ILE 'C6 H13 N1 O2' REMARK 960 Isoleucine REMARK 960 . REMARK 960 LEU 'C6 H13 N1 O2' REMARK 960 Leucine . REMARK 960 LYS 'C6 H14 N2 O2' REMARK 960 Lysine . REMARK 960 MET 'C5 H11 N1 O2 S1' REMARK 960 Methionine REMARK 960 . REMARK 960 PHE 'C9 H11 N1 O2' REMARK 960 Phenylalanine REMARK 960 . REMARK 960 PRO 'C5 H9 N1 O2' REMARK 960 Proline . REMARK 960 SER 'C3 H7 N1 O3' REMARK 960 Serine . REMARK 960 THR 'C4 H9 N1 O3' REMARK 960 Threonine REMARK 960 . REMARK 960 TRP 'C11 H12 N2 O2' REMARK 960 Tryptophan REMARK 960 . REMARK 960 TYR 'C9 H11 N1 O3' REMARK 960 Tyrosine REMARK 960 . REMARK 960 VAL 'C5 H11 N1 O2' REMARK 960 Valine . REMARK 960 REMARK 960 REMARK 960 REMARK 960 ###################### REMARK 960 # # REMARK 960 # ATOM_SITES # REMARK 960 # # REMARK 960 ###################### REMARK 960 REMARK 960 REMARK 960 REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _database_PDB_matrix.entry_id REMARK 960 2ACE REMARK 960 REMARK 960 loop_ REMARK 960 _database_PDB_matrix.origx[1][1] REMARK 960 _database_PDB_matrix.origx[1][2] REMARK 960 2ACE REMARK 960 'See _atom_sites.fract_transf_matrix[i][j]' REMARK 960 REMARK 960 _atom_sites.fract_transf_matrix[1][1] 0.008896 REMARK 960 #< not correct type REMARK 960 loop_ REMARK 960 _atom_sites.fract_transf_vector[1] REMARK 960 _atom_sites.fract_transf_matrix[2][1] REMARK 960 _atom_sites.fract_transf_matrix[2][2] REMARK 960 _atom_sites.fract_transf_matrix[2][3] REMARK 960 _atom_sites.fract_transf_vector[2] REMARK 960 _atom_sites.fract_transf_matrix[3][1] REMARK 960 1 1996-11-08 REMARK 960 0 . . 1A CE REMARK 960 REMARK 960 REMARK 960 REMARK 960 #################### REMARK 960 # # REMARK 960 # STRUCT_BIOL # REMARK 960 # # REMARK 960 #################### REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_biol.id REMARK 960 2ACE REMARK 960 * REMARK 960 loop_ REMARK 960 _struct_biol.details REMARK 960 _struct_biol_gen.biol_id REMARK 960 _struct_biol_gen.asym_id REMARK 960 _struct_biol_gen.symmetry REMARK 960 2ACE * 1_555 . REMARK 960 2ACE ACH 1_555 . REMARK 960 2ACE HOH 1_555 . REMARK 960 * * 1_555 . REMARK 960 REMARK 960 REMARK 960 REMARK 960 ############################## REMARK 960 # # REMARK 960 # STRUCT_CONN_TYPE # REMARK 960 # # REMARK 960 ############################## REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_conn_type.id REMARK 960 _struct_conn_type.criteria REMARK 960 _struct_conn_type.reference REMARK 960 . 'unknown bond type from PDB entry' ? REMARK 960 saltbr 'salt bridge from PDB entry' ? REMARK 960 hydrog 'hydrogen bond from PDB entry' ? REMARK 960 disulf 'disulfide bridge from PDB entry' ? REMARK 960 REMARK 960 REMARK 960 REMARK 960 ############################## REMARK 960 # # REMARK 960 # STRUCT_CONN # REMARK 960 # # REMARK 960 ############################## REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_conn.id REMARK 960 _struct_conn.conn_type_id REMARK 960 _struct_conn.ptnr1_label_comp_id REMARK 960 _struct_conn.ptnr1_label_asym_id REMARK 960 _struct_conn.ptnr1_auth_seq_id REMARK 960 _struct_conn.ptnr1_label_atom_id REMARK 960 _struct_conn.ptnr1_label_alt_id REMARK 960 _struct_conn.ptnr1_role REMARK 960 _struct_conn.ptnr1_symmetry REMARK 960 _struct_conn.ptnr2_label_comp_id REMARK 960 _struct_conn.ptnr2_label_asym_id REMARK 960 _struct_conn.ptnr2_auth_seq_id REMARK 960 _struct_conn.ptnr2_label_atom_id REMARK 960 _struct_conn.ptnr2_label_alt_id REMARK 960 _struct_conn.ptnr2_role REMARK 960 _struct_conn.ptnr2_symmetry REMARK 960 _struct_conn.ptnr1_atom_site_id REMARK 960 #< not in dictionary REMARK 960 _struct_conn.ptnr1_label_seq_id REMARK 960 _struct_conn.ptnr2_atom_site_id REMARK 960 #< not in dictionary REMARK 960 _struct_conn.ptnr2_label_seq_id REMARK 960 1 . CYS * 67 CB . . . CYS * 67 SG REMARK 960 . . . REMARK 960 485 67 486 67 REMARK 960 2 disulf CYS * 67 SG . . . CYS * 94 SG REMARK 960 . . . REMARK 960 486 67 706 94 REMARK 960 3 . CYS * 94 CB . . . CYS * 94 SG REMARK 960 . . . REMARK 960 705 94 706 94 REMARK 960 4 . SER * 200 CB . . . SER * 200 OG REMARK 960 . . . REMARK 960 1532 200 1533 200 REMARK 960 5 . SER * 200 OG . . . ACH * 998 C5 REMARK 960 . . . REMARK 960 1533 200 4149 . REMARK 960 6 . CYS * 254 CB . . . CYS * 254 SG REMARK 960 . . . REMARK 960 1925 254 1926 254 REMARK 960 7 disulf CYS * 254 SG . . . CYS * 265 SG REMARK 960 . . . REMARK 960 1926 254 2009 265 REMARK 960 8 . CYS * 265 CB . . . CYS * 265 SG REMARK 960 . . . REMARK 960 2008 265 2009 265 REMARK 960 9 . CYS * 402 CB . . . CYS * 402 SG REMARK 960 . . . REMARK 960 3083 402 3084 402 REMARK 960 10 disulf CYS * 402 SG . . . CYS * 521 SG REMARK 960 . . . REMARK 960 3084 402 4028 521 REMARK 960 11 . CYS * 521 CB . . . CYS * 521 SG REMARK 960 . . . REMARK 960 4027 521 4028 521 REMARK 960 12 . ACH * 998 C2 . . . ACH * 998 N1 REMARK 960 . . . REMARK 960 4146 . 4145 . REMARK 960 13 . ACH * 998 C8 . . . ACH * 998 N1 REMARK 960 . . . REMARK 960 4152 . 4145 . REMARK 960 14 . ACH * 998 C9 . . . ACH * 998 N1 REMARK 960 . . . REMARK 960 4153 . 4145 . REMARK 960 15 . ACH * 998 C10 . . . ACH * 998 N1 REMARK 960 . . . REMARK 960 4154 . 4145 . REMARK 960 16 . ACH * 998 C2 . . . ACH * 998 C3 REMARK 960 . . . REMARK 960 4146 . 4147 . REMARK 960 17 . ACH * 998 C3 . . . ACH * 998 O4 REMARK 960 . . . REMARK 960 4147 . 4148 . REMARK 960 18 . ACH * 998 C5 . . . ACH * 998 O4 REMARK 960 . . . REMARK 960 4149 . 4148 . REMARK 960 19 . ACH * 998 C5 . . . ACH * 998 O7 REMARK 960 . . . REMARK 960 4149 . 4150 . REMARK 960 20 . ACH * 998 C5 . . . ACH * 998 C6 REMARK 960 . . . REMARK 960 4149 . 4151 . REMARK 960 REMARK 960 REMARK 960 REMARK 960 #################### REMARK 960 # # REMARK 960 # STRUCT_CONF # REMARK 960 # # REMARK 960 #################### REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_conf_type.id REMARK 960 _struct_conf_type.criteria REMARK 960 _struct_conf_type.reference REMARK 960 HELX_RH_AL_P 'From PDB' . REMARK 960 REMARK 960 loop_ REMARK 960 _struct_conf.id REMARK 960 _struct_conf.conf_type_id REMARK 960 _struct_conf.beg_label_comp_id REMARK 960 _struct_conf.beg_label_asym_id REMARK 960 _struct_conf.beg_auth_seq_id REMARK 960 _struct_conf.end_label_comp_id REMARK 960 _struct_conf.end_label_asym_id REMARK 960 _struct_conf.end_auth_seq_id REMARK 960 _struct_conf.details REMARK 960 _struct_conf.beg_label_seq_id REMARK 960 _struct_conf.end_label_seq_id REMARK 960 helix_1A HELX_RH_AL_P SER * 79 ASN * 85 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 79 85 REMARK 960 helix_2A HELX_RH_AL_P GLY * 132 GLU * 139 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 132 139 REMARK 960 helix_3A HELX_RH_AL_P VAL * 168 ASN * 183 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 168 183 REMARK 960 helix_4A HELX_RH_AL_P SER * 200 LEU * 211 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 200 211 REMARK 960 helix_5A HELX_RH_AL_P VAL * 238 LEU * 252 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 238 252 REMARK 960 helix_6A HELX_RH_AL_P ASP * 259 GLU * 268 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 259 268 REMARK 960 helix_7A HELX_RH_AL_P PRO * 271 GLU * 278 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 271 278 REMARK 960 helix_8A HELX_RH_AL_P LEU * 305 SER * 311 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 305 311 REMARK 960 helix_9A HELX_RH_AL_P SER * 329 GLY * 335 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 329 335 REMARK 960 helix_10A HELX_RH_AL_P ARG * 349 VAL * 360 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 349 360 REMARK 960 helix_11A HELX_RH_AL_P ASP * 365 THR * 376 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 365 376 REMARK 960 helix_12A HELX_RH_AL_P GLY * 384 VAL * 400 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 384 400 REMARK 960 helix_13A HELX_RH_AL_P VAL * 400 TYR * 411 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 400 411 REMARK 960 helix_14A HELX_RH_AL_P GLU * 443 PHE * 448 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 443 448 REMARK 960 helix_15A HELX_RH_AL_P ALA * 460 THR * 479 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 460 479 REMARK 960 helix_16A HELX_RH_AL_P VAL * 518 THR * 535 REMARK 960 'RIGHT-HANDED ALPHA HELIX' REMARK 960 518 535 REMARK 960 REMARK 960 REMARK 960 REMARK 960 #################### REMARK 960 # # REMARK 960 # STRUCT_MON_PROT # REMARK 960 # # REMARK 960 #################### REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_mon_prot.label_comp_id REMARK 960 _struct_mon_prot.label_asym_id REMARK 960 _struct_mon_prot.auth_seq_id REMARK 960 _struct_mon_prot.label_alt_id REMARK 960 _struct_mon_prot.label_seq_id REMARK 960 _struct_mon_prot.label_model_id REMARK 960 #< not in dictionary REMARK 960 _struct_mon_prot.omega REMARK 960 PRO * 104 . 104 0 0.18 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_mon_prot_cis.label_comp_id REMARK 960 _struct_mon_prot_cis.label_asym_id REMARK 960 _struct_mon_prot_cis.auth_seq_id REMARK 960 _struct_mon_prot_cis.label_alt_id REMARK 960 _struct_mon_prot_cis.label_seq_id REMARK 960 _struct_mon_prot_cis.label_model_id REMARK 960 #< not in dictionary REMARK 960 PRO * 104 . 104 0 REMARK 960 REMARK 960 REMARK 960 REMARK 960 #################### REMARK 960 # # REMARK 960 # STRUCT_SITE # REMARK 960 # # REMARK 960 #################### REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_site.id REMARK 960 _struct_site.details REMARK 960 CAT ? REMARK 960 REMARK 960 loop_ REMARK 960 _struct_site_gen.id REMARK 960 _struct_site_gen.site_id REMARK 960 _struct_site_gen.label_comp_id REMARK 960 _struct_site_gen.label_asym_id REMARK 960 _struct_site_gen.auth_seq_id REMARK 960 _struct_site_gen.label_seq_id REMARK 960 _struct_site_gen.label_alt_id REMARK 960 _struct_site_gen.symmetry REMARK 960 _struct_site_gen.details REMARK 960 1 CAT SER * 200 200 . 1_555 . REMARK 960 2 CAT GLU * 327 327 . 1_555 . REMARK 960 3 CAT HIS * 440 440 . 1_555 . REMARK 960 REMARK 960 REMARK 960 REMARK 960 ################ REMARK 960 # # REMARK 960 # STRUCT_SHEET # REMARK 960 # # REMARK 960 ################ REMARK 960 REMARK 960 loop_ REMARK 960 _struct_sheet.id REMARK 960 _struct_sheet.number_strands REMARK 960 A 3 REMARK 960 B 11 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_sheet_hbond.sheet_id REMARK 960 _struct_sheet_hbond.range_id_1 REMARK 960 _struct_sheet_hbond.range_id_2 REMARK 960 _struct_sheet_hbond.range_1_beg_auth_seq_id REMARK 960 _struct_sheet_hbond.range_1_beg_label_atom_id REMARK 960 _struct_sheet_hbond.range_2_beg_auth_seq_id REMARK 960 _struct_sheet_hbond.range_2_beg_label_atom_id REMARK 960 _struct_sheet_hbond.range_1_end_auth_seq_id REMARK 960 _struct_sheet_hbond.range_1_end_label_atom_id REMARK 960 _struct_sheet_hbond.range_2_end_auth_seq_id REMARK 960 _struct_sheet_hbond.range_2_end_label_atom_id REMARK 960 _struct_sheet_hbond.range_1_beg_label_seq_id REMARK 960 _struct_sheet_hbond.range_2_beg_label_seq_id REMARK 960 _struct_sheet_hbond.range_1_end_label_seq_id REMARK 960 _struct_sheet_hbond.range_2_end_label_seq_id REMARK 960 A 1_A 2_A 8 O 15 N 8 O 15 REMARK 960 N REMARK 960 8 15 8 15 REMARK 960 A 2_A 3_A 14 O 58 N 14 O 58 REMARK 960 N REMARK 960 14 58 14 58 REMARK 960 B 1_B 2_B 18 N 29 O 18 N 29 REMARK 960 O REMARK 960 18 29 18 29 REMARK 960 B 10_B 11_B 502 O 513 N 502 O 513 REMARK 960 N REMARK 960 502 513 502 513 REMARK 960 B 2_B 3_B 30 O 99 N 30 O 99 REMARK 960 N REMARK 960 30 99 30 99 REMARK 960 B 3_B 4_B 100 O 143 N 100 O 143 REMARK 960 N REMARK 960 100 143 100 143 REMARK 960 B 4_B 5_B 142 O 112 N 142 O 112 REMARK 960 N REMARK 960 142 112 142 112 REMARK 960 B 5_B 6_B 113 N 195 O 113 N 195 REMARK 960 O REMARK 960 113 195 113 195 REMARK 960 B 6_B 7_B 196 O 223 N 196 O 223 REMARK 960 N REMARK 960 196 223 196 223 REMARK 960 B 7_B 8_B 224 O 322 N 224 O 322 REMARK 960 N REMARK 960 224 322 224 322 REMARK 960 B 8_B 9_B 321 O 421 N 321 O 421 REMARK 960 N REMARK 960 321 421 321 421 REMARK 960 B 9_B 10_B 420 O 503 N 420 O 503 REMARK 960 N REMARK 960 420 503 420 503 REMARK 960 REMARK 960 loop_ REMARK 960 _struct_sheet_order.sheet_id REMARK 960 _struct_sheet_order.range_id_1 REMARK 960 _struct_sheet_order.range_id_2 REMARK 960 _struct_sheet_order.offset REMARK 960 _struct_sheet_order.sense REMARK 960 A 1_A 2_A 1 anti-parallel REMARK 960 A 2_A 3_A 1 parallel REMARK 960 B 1_B 2_B 1 anti-parallel REMARK 960 B 10_B 11_B 1 anti-parallel REMARK 960 B 2_B 3_B 1 anti-parallel REMARK 960 B 3_B 4_B 1 anti-parallel REMARK 960 B 4_B 5_B 1 parallel REMARK 960 B 5_B 6_B 1 parallel REMARK 960 B 6_B 7_B 1 parallel REMARK 960 B 7_B 8_B 1 parallel REMARK 960 B 8_B 9_B 1 parallel REMARK 960 B 9_B 10_B 1 parallel REMARK 960 REMARK 960 loop_ REMARK 960 _struct_sheet_range.sheet_id REMARK 960 _struct_sheet_range.id REMARK 960 _struct_sheet_range.beg_label_comp_id REMARK 960 _struct_sheet_range.beg_label_asym_id REMARK 960 _struct_sheet_range.beg_auth_seq_id REMARK 960 _struct_sheet_range.end_label_comp_id REMARK 960 _struct_sheet_range.end_label_asym_id REMARK 960 _struct_sheet_range.end_auth_seq_id REMARK 960 _struct_sheet_range.beg_label_seq_id REMARK 960 _struct_sheet_range.end_label_seq_id REMARK 960 A 1_A LEU * 6 THR * 10 REMARK 960 6 10 REMARK 960 A 2_A GLY * 13 MET * 16 REMARK 960 13 16 REMARK 960 A 3_A VAL * 57 ALA * 60 REMARK 960 57 60 REMARK 960 B 1_B MET * 16 PRO * 21 REMARK 960 16 21 REMARK 960 B 10_B PHE * 502 LEU * 505 REMARK 960 502 505 REMARK 960 B 11_B MET * 510 GLN * 514 REMARK 960 510 514 REMARK 960 B 2_B HIS * 26 PRO * 34 REMARK 960 26 34 REMARK 960 B 3_B TYR * 96 PRO * 102 REMARK 960 96 102 REMARK 960 B 4_B VAL * 142 SER * 147 REMARK 960 142 147 REMARK 960 B 5_B THR * 109 TYR * 116 REMARK 960 109 116 REMARK 960 B 6_B THR * 193 GLU * 199 REMARK 960 193 199 REMARK 960 B 7_B ARG * 220 SER * 226 REMARK 960 220 226 REMARK 960 B 8_B GLN * 318 ASN * 324 REMARK 960 318 324 REMARK 960 B 9_B GLY * 417 PHE * 423 REMARK 960 417 423 REMARK 960 REMARK 960 REMARK 960 REMARK 960 ######################## REMARK 960 # # REMARK 960 # PUBL_MANUSCRIPT_INCL # REMARK 960 # # REMARK 960 ######################## REMARK 960 REMARK 960 REMARK 960 REMARK 960 loop_ REMARK 960 _publ_manuscript_incl.entry_id REMARK 960 _publ_manuscript_incl.extra_item REMARK 960 _publ_manuscript_incl.extra_info REMARK 960 _publ_manuscript_incl.extra_defn REMARK 960 2ACE REMARK 960 '_struct_conn.ptnr1_atom_site_id' REMARK 960 '_atom_site.id of partner 1 of structure connection' REMARK 960 no REMARK 960 REMARK 960 2ACE REMARK 960 '_struct_conn.ptnr2_atom_site_id' REMARK 960 '_atom_site.id of partner 2 of structure connection' REMARK 960 no REMARK 960 REMARK 960 2ACE REMARK 960 '_struct_mon_prot.label_model_id' REMARK 960 'NMR model id' REMARK 960 no REMARK 960 REMARK 960 2ACE REMARK 960 '_struct_mon_prot_cis.label_model_id' REMARK 960 'NMR model id' REMARK 960 no REMARK 960 REMARK 960 2ACE REMARK 960 '_struct_ref_seq_dif.db_seq_num' REMARK 960 'database sequence number for alignment' REMARK 960 no REMARK 960 REMARK 960 ############################################### REMARK 960 # This file was converted automatically from # REMARK 960 # PDB format to mmCIF format by the program # REMARK 960 # pdb2cif version 2.3.6 15 Jun 98 # REMARK 960 # by # REMARK 960 # Phil Bourne, Herbert J. Bernstein and # REMARK 960 # Frances C. Bernstein # REMARK 960 # # REMARK 960 # This work was supported in part by IUCr # REMARK 960 # (for HJB), US NSF, PHS, NIH, NCRR, NIGMS, # REMARK 960 # NLM and DOE (for FCB prior to 1998), and # REMARK 960 # and NSFgrant no. BIR 9310154 (for PEB) # REMARK 960 # # REMARK 960 # # REMARK 960 # Conversion from PDB format to mmCIF is a # REMARK 960 # complex process. This file should be # REMARK 960 # reviewed carefully before use. # REMARK 960 # # REMARK 960 # Even though the authors of pdb2cif have # REMARK 960 # made a good faith effort to ensure that # REMARK 960 # pdb2cif performs according to its # REMARK 960 # documentation, and we would greatly # REMARK 960 # appreciate hearing of any problems you # REMARK 960 # may encounter, the program pdb2cif and # REMARK 960 # any files created by pdb2cif are provided # REMARK 960 # **AS IS** without any warrantee as to # REMARK 960 # correctness, merchantability or fitness # REMARK 960 # for any particular or general use. # REMARK 960 # # REMARK 960 # THE RESPONSIBILITY FOR ANY ADVERSE # REMARK 960 # CONSEQUENCES FROM THE USE OF THE PROGRAM # REMARK 960 # PDB2CIF OR ANY FILE OR FILES CREATED BY # REMARK 960 # LIES SOLELY WITH THE USERS OF THE PROGRAM # REMARK 960 # AND FILE OR FILES AND NOT WITH AUTHORS OF # REMARK 960 # PDB2CIF # REMARK 960 # # REMARK 960 # The program pdb2cif is available from # REMARK 960 # the IUCr and its mirrors (see # REMARK 960 # http://www.iucr.org/iucr-top/cif # REMARK 960 # /software/pdb2cif) or # REMARK 960 # SDSC (see # REMARK 960 # http://www.sdsc.edu/pb/pdb2cif/pdb2cif) or # REMARK 960 # NDB and its mirrors (see # REMARK 960 # http://ndbserver.rutgers.edu/NDB/mmcif # REMARK 960 # /software/pdb2cif) # REMARK 960 # and the NDB mirror sites # REMARK 960 # # REMARK 960 # See H. Bernstein, F. Bernstein, # REMARK 960 # P. E. Bourne CIF Applications. VIII. # REMARK 960 # pdb2cif: Translating PDB Entries into # REMARK 960 # mmCIF Format, J. Appl. Cryst., # REMARK 960 # to appear, 1998. # REMARK 960 # Please report problems to: # REMARK 960 # yaya@bernstein-plus-sons.com # REMARK 960 # # REMARK 960 ############################################### REMARK 960 REMARK 960 REMARK 960 REMARK 960 # REMARK records parsed = 347; REMARK 960 ## specified by PDB REMARK 960 # FTNOTE records parsed = 0; REMARK 960 ## specified by PDB REMARK 960 # HET records parsed = 1; REMARK 960 ## specified by PDB REMARK 960 # HELIX records parsed = 16; REMARK 960 ## specified by PDB REMARK 960 # SHEET records parsed = 14; REMARK 960 ## specified by PDB REMARK 960 # TURN records parsed = 0; REMARK 960 ## specified by PDB REMARK 960 # SITE records parsed = 1; REMARK 960 ## specified by PDB REMARK 960 # AT+HET records parsed = 4357; REMARK 960 ## specified by PDB REMARK 960 # TER records parsed = 1; REMARK 960 ## specified by PDB REMARK 960 # CONECT records parsed = 17; REMARK 960 ## specified by PDB REMARK 960 # SEQRES records parsed = 42; REMARK 960 ## specified by PDB REMARK 960 # Total of 4852 records processed from PDB file REMARK 960 # DATABASE_PDB_REMARK: Only text in colum REMARK 960 #ns 12-70 retained REMARK 960 # PUBL_MANUSCRIPT_INCL: Tokens _struct_co REMARK 960 #nn.ptnrn_atom_site_id used REMARK 960 # PUBL_MANUSCRIPT_INCL: Token _struct_mon REMARK 960 #_prot.label_model_id used REMARK 960 # PUBL_MANUSCRIPT_INCL: Token _struct_mon REMARK 960 #_prot_cis.label_model_id used REMARK 960 # PUBL_MANUSCRIPT_INCL: Token _struct_ref REMARK 960 #_seq_dif.db_seq_num used SEQRES 1 * 537 ASP ASP HIS SER GLU LEU LEU VAL ASN THR LYS SER GLY SEQRES 2 * 537 LYS VAL MET GLY THR ARG VAL PRO VAL LEU SER SER HIS SEQRES 3 * 537 ILE SER ALA PHE LEU GLY ILE PRO PHE ALA GLU PRO PRO SEQRES 4 * 537 VAL GLY ASN MET ARG PHE ARG ARG PRO GLU PRO LYS LYS SEQRES 5 * 537 PRO TRP SER GLY VAL TRP ASN ALA SER THR TYR PRO ASN SEQRES 6 * 537 ASN CYS GLN GLN TYR VAL ASP GLU GLN PHE PRO GLY PHE SEQRES 7 * 537 SER GLY SER GLU MET TRP ASN PRO ASN ARG GLU MET SER SEQRES 8 * 537 GLU ASP CYS LEU TYR LEU ASN ILE TRP VAL PRO SER PRO SEQRES 9 * 537 ARG PRO LYS SER THR THR VAL MET VAL TRP ILE TYR GLY SEQRES 10 * 537 GLY GLY PHE TYR SER GLY SER SER THR LEU ASP VAL TYR SEQRES 11 * 537 ASN GLY LYS TYR LEU ALA TYR THR GLU GLU VAL VAL LEU SEQRES 12 * 537 VAL SER LEU SER TYR ARG VAL GLY ALA PHE GLY PHE LEU SEQRES 13 * 537 ALA LEU HIS GLY SER GLN GLU ALA PRO GLY ASN VAL GLY SEQRES 14 * 537 LEU LEU ASP GLN ARG MET ALA LEU GLN TRP VAL HIS ASP SEQRES 15 * 537 ASN ILE GLN PHE PHE GLY GLY ASP PRO LYS THR VAL THR SEQRES 16 * 537 ILE PHE GLY GLU SER ALA GLY GLY ALA SER VAL GLY MET SEQRES 17 * 537 HIS ILE LEU SER PRO GLY SER ARG ASP LEU PHE ARG ARG SEQRES 18 * 537 ALA ILE LEU GLN SER GLY SER PRO ASN CYS PRO TRP ALA SEQRES 19 * 537 SER VAL SER VAL ALA GLU GLY ARG ARG ARG ALA VAL GLU SEQRES 20 * 537 LEU GLY ARG ASN LEU ASN CYS ASN LEU ASN SER ASP GLU SEQRES 21 * 537 GLU LEU ILE HIS CYS LEU ARG GLU LYS LYS PRO GLN GLU SEQRES 22 * 537 LEU ILE ASP VAL GLU TRP ASN VAL LEU PRO PHE ASP SER SEQRES 23 * 537 ILE PHE ARG PHE SER PHE VAL PRO VAL ILE ASP GLY GLU SEQRES 24 * 537 PHE PHE PRO THR SER LEU GLU SER MET LEU ASN SER GLY SEQRES 25 * 537 ASN PHE LYS LYS THR GLN ILE LEU LEU GLY VAL ASN LYS SEQRES 26 * 537 ASP GLU GLY SER PHE PHE LEU LEU TYR GLY ALA PRO GLY SEQRES 27 * 537 PHE SER LYS ASP SER GLU SER LYS ILE SER ARG GLU ASP SEQRES 28 * 537 PHE MET SER GLY VAL LYS LEU SER VAL PRO HIS ALA ASN SEQRES 29 * 537 ASP LEU GLY LEU ASP ALA VAL THR LEU GLN TYR THR ASP SEQRES 30 * 537 TRP MET ASP ASP ASN ASN GLY ILE LYS ASN ARG ASP GLY SEQRES 31 * 537 LEU ASP ASP ILE VAL GLY ASP HIS ASN VAL ILE CYS PRO SEQRES 32 * 537 LEU MET HIS PHE VAL ASN LYS TYR THR LYS PHE GLY ASN SEQRES 33 * 537 GLY THR TYR LEU TYR PHE PHE ASN HIS ARG ALA SER ASN SEQRES 34 * 537 LEU VAL TRP PRO GLU TRP MET GLY VAL ILE HIS GLY TYR SEQRES 35 * 537 GLU ILE GLU PHE VAL PHE GLY LEU PRO LEU VAL LYS GLU SEQRES 36 * 537 LEU ASN TYR THR ALA GLU GLU GLU ALA LEU SER ARG ARG SEQRES 37 * 537 ILE MET HIS TYR TRP ALA THR PHE ALA LYS THR GLY ASN SEQRES 38 * 537 PRO ASN GLU PRO HIS SER GLN GLU SER LYS TRP PRO LEU SEQRES 39 * 537 PHE THR THR LYS GLU GLN LYS PHE ILE ASP LEU ASN THR SEQRES 40 * 537 GLU PRO MET LYS VAL HIS GLN ARG LEU ARG VAL GLN MET SEQRES 41 * 537 CYS VAL PHE TRP ASN GLN PHE LEU PRO LYS LEU LEU ASN SEQRES 42 * 537 ALA THR ALA CYS CRYST1 112.410 112.410 136.700 90.00 90.00 120.00 P 31 2 1 6 ORIGX1 1.000000 .000000 .000000 .00000 ORIGX2 .000000 1.000000 .000000 .00000 ORIGX3 .000000 .000000 1.000000 .00000 SCALE1 .008896 .005136 .000000 .00000 SCALE2 .000000 .010272 .000000 .00000 SCALE3 .000000 .000000 .007315 .00000 ATOM 1 N SER * 4 -12.542 87.338 34.691 1.00 45.63 N ATOM 2 CA SER * 4 -11.865 87.982 35.872 1.00 44.10 C ATOM 3 C SER * 4 -10.724 87.090 36.350 1.00 42.02 C ATOM 4 O SER * 4 -10.816 85.853 36.285 1.00 42.64 O ATOM 5 CB SER * 4 -12.860 88.168 37.030 1.00 46.45 C ATOM 6 OG SER * 4 -12.201 88.584 38.249 1.00 48.60 O ATOM 7 N GLU * 5 -9.678 87.717 36.883 1.00 39.05 N ATOM 8 CA GLU * 5 -8.509 86.999 37.390 1.00 34.59 C ATOM 9 C GLU * 5 -8.902 86.053 38.509 1.00 31.22 C ATOM 10 O GLU * 5 -8.170 85.123 38.803 1.00 30.96 O ATOM 11 CB GLU * 5 -7.503 88.002 37.915 1.00 34.35 C ATOM 12 CG GLU * 5 -6.194 87.401 38.248 1.00 36.57 C ATOM 13 CD GLU * 5 -5.141 88.455 38.508 1.00 39.29 C ATOM 14 OE1 GLU * 5 -5.505 89.585 38.949 1.00 41.36 O ATOM 15 OE2 GLU * 5 -3.944 88.153 38.258 1.00 40.16 O ATOM 16 N LEU * 6 -10.072 86.283 39.104 1.00 27.93 N ATOM 17 CA LEU * 6 -10.549 85.460 40.201 1.00 27.35 C ATOM 18 C LEU * 6 -11.604 84.461 39.798 1.00 28.45 C ATOM 19 O LEU * 6 -12.010 83.591 40.576 1.00 29.12 O ATOM 20 CB LEU * 6 -11.077 86.346 41.317 1.00 26.13 C ATOM 21 CG LEU * 6 -10.086 87.414 41.763 1.00 24.28 C ATOM 22 CD1 LEU * 6 -10.708 88.197 42.864 1.00 24.95 C ATOM 23 CD2 LEU * 6 -8.827 86.777 42.251 1.00 23.62 C ATOM 24 N LEU * 7 -12.104 84.590 38.590 1.00 29.38 N ATOM 25 CA LEU * 7 -13.101 83.636 38.148 1.00 29.87 C ATOM 26 C LEU * 7 -12.321 82.664 37.300 1.00 29.80 C ATOM 27 O LEU * 7 -11.556 83.086 36.413 1.00 31.94 O ATOM 28 CB LEU * 7 -14.147 84.327 37.297 1.00 31.75 C ATOM 29 CG LEU * 7 -15.288 83.419 36.871 1.00 34.00 C ATOM 30 CD1 LEU * 7 -16.131 83.081 38.088 1.00 35.28 C ATOM 31 CD2 LEU * 7 -16.147 84.139 35.831 1.00 37.55 C ATOM 32 N VAL * 8 -12.412 81.382 37.605 1.00 26.83 N ATOM 33 CA VAL * 8 -11.703 80.412 36.806 1.00 25.45 C ATOM 34 C VAL * 8 -12.642 79.299 36.422 1.00 26.73 C ATOM 35 O VAL * 8 -13.614 79.020 37.118 1.00 26.77 O ATOM 36 CB VAL * 8 -10.494 79.872 37.534 1.00 23.39 C ATOM 37 CG1 VAL * 8 -9.958 78.656 36.837 1.00 22.24 C ATOM 38 CG2 VAL * 8 -9.431 80.905 37.532 1.00 21.17 C ATOM 39 N ASN * 9 -12.425 78.724 35.254 1.00 27.26 N ATOM 40 CA ASN * 9 -13.287 77.645 34.834 1.00 27.31 C ATOM 41 C ASN * 9 -12.494 76.391 34.944 1.00 26.09 C ATOM 42 O ASN * 9 -11.298 76.373 34.634 1.00 27.68 O ATOM 43 CB ASN * 9 -13.715 77.830 33.401 1.00 30.54 C ATOM 44 CG ASN * 9 -15.141 78.213 33.290 1.00 31.84 C ATOM 45 OD1 ASN * 9 -16.030 77.346 33.336 1.00 33.60 O ATOM 46 ND2 ASN * 9 -15.397 79.524 33.177 1.00 33.08 N ATOM 47 N THR * 10 -13.143 75.334 35.380 1.00 22.94 N ATOM 48 CA THR * 10 -12.445 74.096 35.522 1.00 23.00 C ATOM 49 C THR * 10 -13.399 73.053 35.023 1.00 22.60 C ATOM 50 O THR * 10 -14.579 73.306 34.915 1.00 22.29 O ATOM 51 CB THR * 10 -12.166 73.829 37.012 1.00 23.26 C ATOM 52 OG1 THR * 10 -13.412 73.706 37.714 1.00 22.81 O ATOM 53 CG2 THR * 10 -11.382 74.947 37.602 1.00 19.73 C ATOM 54 N LYS * 11 -12.917 71.847 34.804 1.00 22.16 N ATOM 55 CA LYS * 11 -13.795 70.800 34.355 1.00 21.59 C ATOM 56 C LYS * 11 -14.849 70.432 35.410 1.00 23.48 C ATOM 57 O LYS * 11 -15.738 69.632 35.124 1.00 26.32 O ATOM 58 CB LYS * 11 -12.960 69.596 33.958 1.00 19.60 C ATOM 59 CG LYS * 11 -11.806 70.011 33.068 1.00 17.31 C ATOM 60 CD LYS * 11 -10.930 68.864 32.651 1.00 15.24 C ATOM 61 CE LYS * 11 -9.781 69.398 31.890 1.00 13.26 C ATOM 62 NZ LYS * 11 -8.725 68.390 31.809 1.00 14.46 N ATOM 63 N SER * 12 -14.776 71.008 36.616 1.00 24.15 N ATOM 64 CA SER * 12 -15.766 70.707 37.682 1.00 23.78 C ATOM 65 C SER * 12 -16.857 71.753 37.851 1.00 22.02 C ATOM 66 O SER * 12 -17.963 71.455 38.318 1.00 20.83 O ATOM 67 CB SER * 12 -15.071 70.521 39.029 1.00 25.28 C ATOM 68 OG SER * 12 -14.287 69.337 39.053 1.00 26.22 O ATOM 69 N GLY * 13 -16.520 72.988 37.520 1.00 21.38 N ATOM 70 CA GLY * 13 -17.458 74.083 37.619 1.00 21.89 C ATOM 71 C GLY * 13 -16.627 75.339 37.685 1.00 23.88 C ATOM 72 O GLY * 13 -15.402 75.273 37.614 1.00 24.19 O ATOM 73 N LYS * 14 -17.262 76.497 37.739 1.00 27.22 N ATOM 74 CA LYS * 14 -16.500 77.746 37.846 1.00 29.06 C ATOM 75 C LYS * 14 -16.130 77.880 39.328 1.00 29.19 C ATOM 76 O LYS * 14 -16.809 77.314 40.203 1.00 29.22 O ATOM 77 CB LYS * 14 -17.338 78.943 37.362 1.00 30.15 C ATOM 78 CG LYS * 14 -17.953 78.706 36.000 1.00 31.92 C ATOM 79 CD LYS * 14 -18.914 79.791 35.610 1.00 34.75 C ATOM 80 CE LYS * 14 -19.663 79.434 34.316 1.00 36.73 C ATOM 81 NZ LYS * 14 -20.593 78.255 34.482 1.00 39.24 N ATOM 82 N VAL * 15 -15.124 78.689 39.614 1.00 28.44 N ATOM 83 CA VAL * 15 -14.622 78.850 40.960 1.00 27.03 C ATOM 84 C VAL * 15 -14.327 80.316 41.096 1.00 27.80 C ATOM 85 O VAL * 15 -13.732 80.897 40.204 1.00 28.02 O ATOM 86 CB VAL * 15 -13.330 78.030 41.067 1.00 25.78 C ATOM 87 CG1 VAL * 15 -12.274 78.777 41.758 1.00 26.64 C ATOM 88 CG2 VAL * 15 -13.588 76.719 41.730 1.00 25.49 C ATOM 89 N MET * 16 -14.679 80.904 42.230 1.00 29.81 N ATOM 90 CA MET * 16 -14.481 82.334 42.457 1.00 31.26 C ATOM 91 C MET * 16 -13.490 82.503 43.593 1.00 31.30 C ATOM 92 O MET * 16 -13.786 82.205 44.752 1.00 32.07 O ATOM 93 CB MET * 16 -15.835 82.975 42.821 1.00 34.00 C ATOM 94 CG MET * 16 -15.844 84.457 43.156 1.00 36.16 C ATOM 95 SD MET * 16 -15.753 85.494 41.713 1.00 39.23 S ATOM 96 CE MET * 16 -14.609 86.772 42.316 1.00 38.52 C ATOM 97 N GLY * 17 -12.297 82.941 43.260 1.00 31.28 N ATOM 98 CA GLY * 17 -11.290 83.110 44.275 1.00 32.21 C ATOM 99 C GLY * 17 -11.410 84.442 44.955 1.00 32.53 C ATOM 100 O GLY * 17 -12.465 85.054 44.976 1.00 34.16 O ATOM 101 N THR * 18 -10.315 84.871 45.547 1.00 32.60 N ATOM 102 CA THR * 18 -10.254 86.131 46.235 1.00 32.94 C ATOM 103 C THR * 18 -8.814 86.508 46.070 1.00 32.78 C ATOM 104 O THR * 18 -7.961 85.637 45.840 1.00 32.60 O ATOM 105 CB THR * 18 -10.507 85.971 47.712 1.00 33.82 C ATOM 106 OG1 THR * 18 -10.348 87.247 48.340 1.00 36.62 O ATOM 107 CG2 THR * 18 -9.491 85.021 48.324 1.00 34.59 C ATOM 108 N ARG * 19 -8.515 87.786 46.183 1.00 33.67 N ATOM 109 CA ARG * 19 -7.131 88.172 46.014 1.00 34.94 C ATOM 110 C ARG * 19 -6.609 88.521 47.372 1.00 33.75 C ATOM 111 O ARG * 19 -7.282 89.189 48.149 1.00 34.61 O ATOM 112 CB ARG * 19 -6.993 89.329 45.037 1.00 37.26 C ATOM 113 CG ARG * 19 -7.326 90.672 45.560 1.00 41.67 C ATOM 114 CD ARG * 19 -6.895 91.718 44.524 1.00 46.63 C ATOM 115 NE ARG * 19 -5.579 91.385 43.958 1.00 51.81 N ATOM 116 CZ ARG * 19 -4.794 92.248 43.298 1.00 55.30 C ATOM 117 NH1 ARG * 19 -5.181 93.532 43.127 1.00 56.43 N ATOM 118 NH2 ARG * 19 -3.650 91.812 42.729 1.00 56.12 N ATOM 119 N VAL * 20 -5.466 87.958 47.709 1.00 33.31 N ATOM 120 CA VAL * 20 -4.877 88.192 49.011 1.00 32.19 C ATOM 121 C VAL * 20 -3.681 89.120 48.875 1.00 30.88 C ATOM 122 O VAL * 20 -3.028 89.154 47.823 1.00 30.61 O ATOM 123 CB VAL * 20 -4.435 86.855 49.606 1.00 32.76 C ATOM 124 CG1 VAL * 20 -5.663 85.954 49.780 1.00 32.59 C ATOM 125 CG2 VAL * 20 -3.435 86.168 48.653 1.00 32.13 C ATOM 126 N PRO * 21 -3.441 89.966 49.884 1.00 29.59 N ATOM 127 CA PRO * 21 -2.289 90.875 49.789 1.00 28.73 C ATOM 128 C PRO * 21 -1.058 90.106 50.196 1.00 27.42 C ATOM 129 O PRO * 21 -1.153 89.246 51.060 1.00 27.29 O ATOM 130 CB PRO * 21 -2.626 91.965 50.808 1.00 29.00 C ATOM 131 CG PRO * 21 -3.453 91.208 51.850 1.00 29.07 C ATOM 132 CD PRO * 21 -4.327 90.311 51.011 1.00 29.02 C ATOM 133 N VAL * 22 .071 90.354 49.542 1.00 27.18 N ATOM 134 CA VAL * 22 1.324 89.669 49.864 1.00 27.36 C ATOM 135 C VAL * 22 2.419 90.698 49.734 1.00 28.56 C ATOM 136 O VAL * 22 2.452 91.424 48.740 1.00 30.08 O ATOM 137 CB VAL * 22 1.733 88.593 48.837 1.00 25.53 C ATOM 138 CG1 VAL * 22 2.712 87.644 49.479 1.00 24.02 C ATOM 139 CG2 VAL * 22 .546 87.879 48.257 1.00 23.49 C ATOM 140 N LEU * 23 3.335 90.708 50.694 1.00 29.02 N ATOM 141 CA LEU * 23 4.472 91.612 50.705 1.00 30.92 C ATOM 142 C LEU * 23 4.298 92.866 49.851 1.00 32.74 C ATOM 143 O LEU * 23 4.961 93.024 48.822 1.00 33.96 O ATOM 144 CB LEU * 23 5.710 90.865 50.234 1.00 30.74 C ATOM 145 CG LEU * 23 5.972 89.527 50.913 1.00 30.71 C ATOM 146 CD1 LEU * 23 6.907 88.670 50.094 1.00 31.74 C ATOM 147 CD2 LEU * 23 6.550 89.793 52.253 1.00 31.46 C ATOM 148 N SER * 24 3.360 93.720 50.216 1.00 33.71 N ATOM 149 CA SER * 24 3.172 94.950 49.443 1.00 36.41 C ATOM 150 C SER * 24 2.825 94.636 47.993 1.00 35.29 C ATOM 151 O SER * 24 3.440 95.175 47.062 1.00 37.64 O ATOM 152 CB SER * 24 4.462 95.790 49.459 1.00 38.08 C ATOM 153 OG SER * 24 5.423 95.311 48.502 1.00 40.32 O ATOM 154 N SER * 25 1.823 93.795 47.803 1.00 33.22 N ATOM 155 CA SER * 25 1.406 93.401 46.481 1.00 30.65 C ATOM 156 C SER * 25 .252 92.451 46.705 1.00 29.93 C ATOM 157 O SER * 25 -.296 92.405 47.803 1.00 29.94 O ATOM 158 CB SER * 25 2.553 92.696 45.784 1.00 30.65 C ATOM 159 OG SER * 25 2.162 92.360 44.465 1.00 32.21 O ATOM 160 N HIS * 26 -.152 91.690 45.698 1.00 29.70 N ATOM 161 CA HIS * 26 -1.284 90.785 45.906 1.00 29.64 C ATOM 162 C HIS * 26 -1.221 89.582 44.980 1.00 29.93 C ATOM 163 O HIS * 26 -.334 89.491 44.115 1.00 32.07 O ATOM 164 CB HIS * 26 -2.599 91.530 45.664 1.00 29.88 C ATOM 165 CG HIS * 26 -2.703 92.838 46.396 1.00 32.04 C ATOM 166 N ILE * 27 -2.126 88.634 45.187 1.00 27.91 N ATOM 167 CA ILE * 27 -2.199 87.466 44.333 1.00 25.73 C ATOM 168 C ILE * 27 -3.584 86.908 44.494 1.00 24.93 C ATOM 169 O ILE * 27 -4.358 87.398 45.319 1.00 24.21 O ATOM 170 CB ILE * 27 -1.223 86.402 44.711 1.00 26.86 C ATOM 171 CG1 ILE * 27 -1.458 85.982 46.145 1.00 27.65 C ATOM 172 CG2 ILE * 27 .204 86.897 44.525 1.00 28.06 C ATOM 173 CD1 ILE * 27 -.587 84.832 46.532 1.00 30.42 C ATOM 174 N SER * 28 -3.917 85.911 43.690 1.00 24.30 N ATOM 175 CA SER * 28 -5.239 85.317 43.763 1.00 24.25 C ATOM 176 C SER * 28 -5.134 84.138 44.684 1.00 23.41 C ATOM 177 O SER * 28 -4.048 83.590 44.859 1.00 23.47 O ATOM 178 CB SER * 28 -5.678 84.809 42.392 1.00 24.72 C ATOM 179 OG SER * 28 -5.407 85.757 41.379 1.00 29.18 O ATOM 180 N ALA * 29 -6.253 83.713 45.240 1.00 21.90 N ATOM 181 CA ALA * 29 -6.257 82.569 46.112 1.00 20.23 C ATOM 182 C ALA * 29 -7.590 81.976 45.828 1.00 20.63 C ATOM 183 O ALA * 29 -8.591 82.700 45.733 1.00 21.86 O ATOM 184 CB ALA * 29 -6.185 83.003 47.560 1.00 18.99 C ATOM 185 N PHE * 30 -7.603 80.687 45.576 1.00 20.13 N ATOM 186 CA PHE * 30 -8.847 79.991 45.324 1.00 21.57 C ATOM 187 C PHE * 30 -8.738 79.027 46.481 1.00 22.44 C ATOM 188 O PHE * 30 -7.874 78.149 46.469 1.00 25.76 O ATOM 189 CB PHE * 30 -8.787 79.317 43.937 1.00 20.52 C ATOM 190 CG PHE * 30 -8.640 80.309 42.805 1.00 19.49 C ATOM 191 CD1 PHE * 30 -7.406 80.834 42.488 1.00 16.98 C ATOM 192 CD2 PHE * 30 -9.761 80.803 42.144 1.00 18.80 C ATOM 193 CE1 PHE * 30 -7.289 81.840 41.549 1.00 18.44 C ATOM 194 CE2 PHE * 30 -9.657 81.800 41.211 1.00 18.10 C ATOM 195 CZ PHE * 30 -8.423 82.326 40.911 1.00 19.88 C ATOM 196 N LEU * 31 -9.510 79.249 47.538 1.00 21.13 N ATOM 197 CA LEU * 31 -9.380 78.413 48.721 1.00 19.06 C ATOM 198 C LEU * 31 -10.599 77.581 48.978 1.00 19.71 C ATOM 199 O LEU * 31 -11.713 78.055 48.882 1.00 19.58 O ATOM 200 CB LEU * 31 -9.107 79.286 49.931 1.00 16.07 C ATOM 201 CG LEU * 31 -8.051 80.356 49.803 1.00 13.97 C ATOM 202 CD1 LEU * 31 -8.361 81.418 50.789 1.00 15.53 C ATOM 203 CD2 LEU * 31 -6.694 79.799 50.006 1.00 14.55 C ATOM 204 N GLY * 32 -10.375 76.337 49.347 1.00 20.17 N ATOM 205 CA GLY * 32 -11.483 75.454 49.616 1.00 21.07 C ATOM 206 C GLY * 32 -12.187 74.843 48.418 1.00 22.32 C ATOM 207 O GLY * 32 -13.395 74.565 48.502 1.00 23.36 O ATOM 208 N ILE * 33 -11.470 74.586 47.326 1.00 20.06 N ATOM 209 CA ILE * 33 -12.113 73.999 46.151 1.00 19.99 C ATOM 210 C ILE * 33 -12.216 72.529 46.472 1.00 19.74 C ATOM 211 O ILE * 33 -11.240 71.924 46.852 1.00 21.59 O ATOM 212 CB ILE * 33 -11.242 74.173 44.901 1.00 19.01 C ATOM 213 CG1 ILE * 33 -11.071 75.655 44.590 1.00 19.56 C ATOM 214 CG2 ILE * 33 -11.860 73.468 43.739 1.00 16.55 C ATOM 215 CD1 ILE * 33 -9.745 75.982 43.922 1.00 20.70 C ATOM 216 N PRO * 34 -13.381 71.926 46.325 1.00 19.81 N ATOM 217 CA PRO * 34 -13.462 70.499 46.646 1.00 21.21 C ATOM 218 C PRO * 34 -12.961 69.563 45.539 1.00 23.20 C ATOM 219 O PRO * 34 -13.092 69.865 44.345 1.00 27.08 O ATOM 220 CB PRO * 34 -14.943 70.310 46.922 1.00 20.13 C ATOM 221 CG PRO * 34 -15.576 71.255 45.956 1.00 21.28 C ATOM 222 CD PRO * 34 -14.697 72.480 45.987 1.00 21.01 C ATOM 223 N PHE * 35 -12.383 68.428 45.915 1.00 22.65 N ATOM 224 CA PHE * 35 -11.895 67.490 44.920 1.00 21.82 C ATOM 225 C PHE * 35 -12.496 66.115 45.074 1.00 22.55 C ATOM 226 O PHE * 35 -12.158 65.207 44.297 1.00 25.58 O ATOM 227 CB PHE * 35 -10.375 67.391 44.961 1.00 21.78 C ATOM 228 CG PHE * 35 -9.828 66.866 46.267 1.00 22.77 C ATOM 229 CD1 PHE * 35 -10.040 65.558 46.655 1.00 23.61 C ATOM 230 CD2 PHE * 35 -9.073 67.677 47.089 1.00 23.08 C ATOM 231 CE1 PHE * 35 -9.513 65.078 47.821 1.00 21.65 C ATOM 232 CE2 PHE * 35 -8.552 67.197 48.245 1.00 21.45 C ATOM 233 CZ PHE * 35 -8.770 65.901 48.609 1.00 20.26 C ATOM 234 N ALA * 36 -13.379 65.951 46.060 1.00 20.32 N ATOM 235 CA ALA * 36 -14.029 64.667 46.314 1.00 19.00 C ATOM 236 C ALA * 36 -15.394 64.837 46.946 1.00 19.85 C ATOM 237 O ALA * 36 -15.733 65.894 47.467 1.00 19.85 O ATOM 238 CB ALA * 36 -13.179 63.853 47.216 1.00 17.19 C ATOM 239 N GLU * 37 -16.203 63.797 46.904 1.00 21.79 N ATOM 240 CA GLU * 37 -17.505 63.887 47.548 1.00 23.45 C ATOM 241 C GLU * 37 -17.194 63.855 49.038 1.00 23.21 C ATOM 242 O GLU * 37 -16.249 63.186 49.441 1.00 22.61 O ATOM 243 CB GLU * 37 -18.370 62.689 47.170 1.00 24.28 C ATOM 244 CG GLU * 37 -18.886 62.772 45.747 1.00 28.92 C ATOM 245 CD GLU * 37 -19.719 64.018 45.523 1.00 30.58 C ATOM 246 OE1 GLU * 37 -20.816 64.107 46.120 1.00 32.06 O ATOM 247 OE2 GLU * 37 -19.267 64.924 44.779 1.00 30.81 O ATOM 248 N PRO * 38 -17.912 64.639 49.852 1.00 21.97 N ATOM 249 CA PRO * 38 -17.706 64.689 51.296 1.00 21.21 C ATOM 250 C PRO * 38 -17.833 63.280 51.765 1.00 20.79 C ATOM 251 O PRO * 38 -18.884 62.681 51.596 1.00 22.53 O ATOM 252 CB PRO * 38 -18.894 65.490 51.770 1.00 21.53 C ATOM 253 CG PRO * 38 -19.077 66.470 50.674 1.00 23.58 C ATOM 254 CD PRO * 38 -18.937 65.606 49.439 1.00 23.90 C ATOM 255 N PRO * 39 -16.782 62.737 52.383 1.00 20.05 N ATOM 256 CA PRO * 39 -16.677 61.377 52.910 1.00 20.23 C ATOM 257 C PRO * 39 -17.473 61.092 54.186 1.00 21.16 C ATOM 258 O PRO * 39 -17.061 60.287 55.025 1.00 20.85 O ATOM 259 CB PRO * 39 -15.182 61.249 53.150 1.00 19.97 C ATOM 260 CG PRO * 39 -14.842 62.581 53.626 1.00 19.16 C ATOM 261 CD PRO * 39 -15.571 63.499 52.695 1.00 18.47 C ATOM 262 N VAL * 40 -18.648 61.688 54.284 1.00 21.51 N ATOM 263 CA VAL * 40 -19.490 61.537 55.445 1.00 23.07 C ATOM 264 C VAL * 40 -20.397 60.312 55.391 1.00 25.31 C ATOM 265 O VAL * 40 -20.351 59.520 54.445 1.00 27.68 O ATOM 266 CB VAL * 40 -20.338 62.761 55.586 1.00 22.50 C ATOM 267 CG1 VAL * 40 -19.458 63.959 55.823 1.00 20.64 C ATOM 268 CG2 VAL * 40 -21.135 62.957 54.310 1.00 22.14 C ATOM 269 N GLY * 41 -21.178 60.120 56.447 1.00 25.93 N ATOM 270 CA GLY * 41 -22.112 59.006 56.524 1.00 26.55 C ATOM 271 C GLY * 41 -21.553 57.656 56.155 1.00 27.31 C ATOM 272 O GLY * 41 -20.445 57.315 56.536 1.00 28.77 O ATOM 273 N ASN * 42 -22.292 56.905 55.347 1.00 28.52 N ATOM 274 CA ASN * 42 -21.865 55.572 54.941 1.00 27.86 C ATOM 275 C ASN * 42 -20.591 55.570 54.113 1.00 27.95 C ATOM 276 O ASN * 42 -20.047 54.503 53.801 1.00 27.65 O ATOM 277 CB ASN * 42 -22.983 54.871 54.177 1.00 28.87 C ATOM 278 N MET * 43 -20.110 56.750 53.751 1.00 27.47 N ATOM 279 CA MET * 43 -18.888 56.813 52.969 1.00 27.24 C ATOM 280 C MET * 43 -17.643 56.851 53.852 1.00 26.55 C ATOM 281 O MET * 43 -16.526 56.779 53.349 1.00 26.67 O ATOM 282 CB MET * 43 -18.905 58.008 51.998 1.00 30.68 C ATOM 283 CG MET * 43 -19.796 57.828 50.725 1.00 33.35 C ATOM 284 SD MET * 43 -19.187 58.877 49.340 1.00 36.83 S ATOM 285 CE MET * 43 -20.244 60.302 49.469 1.00 35.04 C ATOM 286 N ARG * 44 -17.822 56.936 55.166 1.00 24.97 N ATOM 287 CA ARG * 44 -16.682 56.974 56.075 1.00 23.62 C ATOM 288 C ARG * 44 -15.867 55.713 55.902 1.00 22.49 C ATOM 289 O ARG * 44 -16.410 54.625 55.856 1.00 22.21 O ATOM 290 CB ARG * 44 -17.147 57.095 57.536 1.00 25.41 C ATOM 291 CG ARG * 44 -16.005 57.018 58.554 1.00 24.69 C ATOM 292 CD ARG * 44 -16.483 56.919 59.969 1.00 24.31 C ATOM 293 NE ARG * 44 -17.096 58.162 60.417 1.00 24.01 N ATOM 294 CZ ARG * 44 -17.717 58.291 61.586 1.00 24.50 C ATOM 295 NH1 ARG * 44 -17.800 57.258 62.418 1.00 23.35 N ATOM 296 NH2 ARG * 44 -18.290 59.437 61.912 1.00 23.59 N ATOM 297 N PHE * 45 -14.560 55.885 55.806 1.00 22.66 N ATOM 298 CA PHE * 45 -13.608 54.807 55.621 1.00 22.65 C ATOM 299 C PHE * 45 -13.535 54.417 54.149 1.00 23.34 C ATOM 300 O PHE * 45 -12.600 53.740 53.729 1.00 24.15 O ATOM 301 CB PHE * 45 -13.994 53.582 56.425 1.00 23.23 C ATOM 302 CG PHE * 45 -14.198 53.843 57.878 1.00 24.66 C ATOM 303 CD1 PHE * 45 -13.287 54.583 58.603 1.00 26.10 C ATOM 304 CD2 PHE * 45 -15.289 53.302 58.542 1.00 24.86 C ATOM 305 CE1 PHE * 45 -13.458 54.778 59.975 1.00 24.96 C ATOM 306 CE2 PHE * 45 -15.455 53.493 59.900 1.00 24.79 C ATOM 307 CZ PHE * 45 -14.537 54.232 60.612 1.00 25.28 C ATOM 308 N ARG * 46 -14.524 54.824 53.361 1.00 24.71 N ATOM 309 CA ARG * 46 -14.546 54.487 51.934 1.00 26.35 C ATOM 310 C ARG * 46 -13.552 55.245 51.083 1.00 24.82 C ATOM 311 O ARG * 46 -13.102 56.324 51.444 1.00 26.05 O ATOM 312 CB ARG * 46 -15.955 54.654 51.341 1.00 27.18 C ATOM 313 CG ARG * 46 -16.831 53.448 51.612 1.00 28.80 C ATOM 314 CD ARG * 46 -18.030 53.376 50.684 1.00 31.97 C ATOM 315 NE ARG * 46 -18.872 52.202 50.987 1.00 35.01 N ATOM 316 N ARG * 47 -13.242 54.710 49.912 1.00 24.18 N ATOM 317 CA ARG * 47 -12.312 55.388 49.052 1.00 22.10 C ATOM 318 C ARG * 47 -12.941 56.677 48.619 1.00 21.12 C ATOM 319 O ARG * 47 -14.168 56.825 48.619 1.00 20.61 O ATOM 320 CB ARG * 47 -11.998 54.533 47.867 1.00 24.53 C ATOM 321 CG ARG * 47 -11.508 53.177 48.282 1.00 31.09 C ATOM 322 CD ARG * 47 -10.699 52.515 47.164 1.00 34.46 C ATOM 323 NE ARG * 47 -10.338 51.146 47.502 1.00 38.88 N ATOM 324 CZ ARG * 47 -9.328 50.489 46.937 1.00 42.95 C ATOM 325 NH1 ARG * 47 -8.580 51.081 45.992 1.00 44.70 N ATOM 326 NH2 ARG * 47 -9.059 49.235 47.321 1.00 43.90 N ATOM 327 N PRO * 48 -12.111 57.655 48.285 1.00 20.42 N ATOM 328 CA PRO * 48 -12.674 58.922 47.859 1.00 21.85 C ATOM 329 C PRO * 48 -13.394 58.792 46.518 1.00 24.92 C ATOM 330 O PRO * 48 -13.034 57.976 45.646 1.00 26.48 O ATOM 331 CB PRO * 48 -11.470 59.841 47.837 1.00 20.41 C ATOM 332 CG PRO * 48 -10.352 58.940 47.580 1.00 20.77 C ATOM 333 CD PRO * 48 -10.650 57.701 48.339 1.00 20.06 C ATOM 334 N GLU * 49 -14.429 59.609 46.387 1.00 26.78 N ATOM 335 CA GLU * 49 -15.332 59.672 45.257 1.00 27.23 C ATOM 336 C GLU * 49 -15.107 61.014 44.610 1.00 26.64 C ATOM 337 O GLU * 49 -14.987 62.023 45.300 1.00 26.50 O ATOM 338 CB GLU * 49 -16.715 59.636 45.833 1.00 31.33 C ATOM 339 CG GLU * 49 -17.826 59.860 44.891 1.00 38.28 C ATOM 340 CD GLU * 49 -18.869 58.791 45.095 1.00 42.70 C ATOM 341 OE1 GLU * 49 -18.411 57.626 45.329 1.00 43.89 O ATOM 342 OE2 GLU * 49 -20.106 59.098 45.020 1.00 44.16 O ATOM 343 N PRO * 50 -15.068 61.065 43.287 1.00 26.29 N ATOM 344 CA PRO * 50 -14.840 62.324 42.579 1.00 26.08 C ATOM 345 C PRO * 50 -15.941 63.314 42.845 1.00 25.90 C ATOM 346 O PRO * 50 -17.078 62.939 43.021 1.00 27.48 O ATOM 347 CB PRO * 50 -14.811 61.893 41.114 1.00 27.23 C ATOM 348 CG PRO * 50 -14.452 60.408 41.175 1.00 28.45 C ATOM 349 CD PRO * 50 -15.273 59.957 42.344 1.00 27.83 C ATOM 350 N LYS * 51 -15.607 64.586 42.877 1.00 26.30 N ATOM 351 CA LYS * 51 -16.601 65.594 43.143 1.00 27.88 C ATOM 352 C LYS * 51 -17.541 65.722 41.963 1.00 29.49 C ATOM 353 O LYS * 51 -17.085 66.061 40.869 1.00 31.13 O ATOM 354 CB LYS * 51 -15.875 66.918 43.364 1.00 27.38 C ATOM 355 CG LYS * 51 -16.759 68.112 43.644 1.00 27.70 C ATOM 356 CD LYS * 51 -17.675 67.911 44.840 1.00 26.30 C ATOM 357 CE LYS * 51 -18.429 69.205 45.104 1.00 26.85 C ATOM 358 NZ LYS * 51 -19.591 68.980 46.002 1.00 30.22 N ATOM 359 N LYS * 52 -18.819 65.381 42.134 1.00 30.54 N ATOM 360 CA LYS * 52 -19.789 65.551 41.042 1.00 31.56 C ATOM 361 C LYS * 52 -19.605 67.022 40.693 1.00 31.48 C ATOM 362 O LYS * 52 -19.508 67.850 41.589 1.00 30.69 O ATOM 363 CB LYS * 52 -21.247 65.398 41.514 1.00 33.45 C ATOM 364 CG LYS * 52 -21.601 64.227 42.445 1.00 36.93 C ATOM 365 CD LYS * 52 -21.290 62.832 41.872 1.00 39.95 C ATOM 366 CE LYS * 52 -19.775 62.553 41.834 1.00 42.32 C ATOM 367 NZ LYS * 52 -19.405 61.074 41.820 1.00 44.86 N ATOM 368 N PRO * 53 -19.533 67.367 39.397 1.00 31.55 N ATOM 369 CA PRO * 53 -19.358 68.783 39.078 1.00 31.13 C ATOM 370 C PRO * 53 -20.531 69.535 39.650 1.00 32.24 C ATOM 371 O PRO * 53 -21.512 68.921 40.110 1.00 31.74 O ATOM 372 CB PRO * 53 -19.399 68.791 37.561 1.00 30.13 C ATOM 373 CG PRO * 53 -18.882 67.447 37.205 1.00 30.13 C ATOM 374 CD PRO * 53 -19.640 66.576 38.160 1.00 31.02 C ATOM 375 N TRP * 54 -20.449 70.858 39.575 1.00 33.08 N ATOM 376 CA TRP * 54 -21.493 71.733 40.097 1.00 33.76 C ATOM 377 C TRP * 54 -21.794 72.817 39.048 1.00 35.55 C ATOM 378 O TRP * 54 -21.181 72.842 37.970 1.00 37.28 O ATOM 379 CB TRP * 54 -21.005 72.384 41.422 1.00 30.08 C ATOM 380 CG TRP * 54 -19.705 73.184 41.347 1.00 24.65 C ATOM 381 CD1 TRP * 54 -19.573 74.508 41.025 1.00 24.76 C ATOM 382 CD2 TRP * 54 -18.370 72.700 41.581 1.00 23.00 C ATOM 383 NE1 TRP * 54 -18.231 74.877 41.026 1.00 22.47 N ATOM 384 CE2 TRP * 54 -17.482 73.782 41.367 1.00 22.14 C ATOM 385 CE3 TRP * 54 -17.840 71.460 41.941 1.00 22.64 C ATOM 386 CZ2 TRP * 54 -16.109 73.652 41.504 1.00 20.68 C ATOM 387 CZ3 TRP * 54 -16.464 71.337 42.072 1.00 21.42 C ATOM 388 CH2 TRP * 54 -15.620 72.427 41.853 1.00 19.93 C ATOM 389 N SER * 55 -22.775 73.673 39.310 1.00 37.34 N ATOM 390 CA SER * 55 -23.037 74.754 38.377 1.00 38.81 C ATOM 391 C SER * 55 -23.126 76.027 39.218 1.00 38.67 C ATOM 392 O SER * 55 -23.627 76.011 40.366 1.00 38.25 O ATOM 393 CB SER * 55 -24.323 74.532 37.600 1.00 40.24 C ATOM 394 OG SER * 55 -25.441 74.634 38.478 1.00 45.64 O ATOM 395 N GLY * 56 -22.605 77.119 38.664 1.00 38.13 N ATOM 396 CA GLY * 56 -22.631 78.371 39.386 1.00 35.84 C ATOM 397 C GLY * 56 -21.220 78.520 39.842 1.00 33.89 C ATOM 398 O GLY * 56 -20.446 77.580 39.727 1.00 34.56 O ATOM 399 N VAL * 57 -20.845 79.703 40.288 1.00 31.99 N ATOM 400 CA VAL * 57 -19.499 79.873 40.718 1.00 30.98 C ATOM 401 C VAL * 57 -19.356 79.252 42.093 1.00 30.50 C ATOM 402 O VAL * 57 -20.253 79.395 42.915 1.00 31.89 O ATOM 403 CB VAL * 57 -19.147 81.356 40.793 1.00 31.05 C ATOM 404 CG1 VAL * 57 -17.657 81.517 40.738 1.00 32.66 C ATOM 405 CG2 VAL * 57 -19.753 82.095 39.632 1.00 30.56 C ATOM 406 N TRP * 58 -18.322 78.444 42.301 1.00 29.57 N ATOM 407 CA TRP * 58 -18.069 77.885 43.622 1.00 27.70 C ATOM 408 C TRP * 58 -17.273 79.028 44.249 1.00 29.29 C ATOM 409 O TRP * 58 -16.382 79.598 43.602 1.00 27.99 O ATOM 410 CB TRP * 58 -17.182 76.650 43.569 1.00 26.73 C ATOM 411 CG TRP * 58 -16.935 76.108 44.936 1.00 26.09 C ATOM 412 CD1 TRP * 58 -16.002 76.546 45.841 1.00 24.35 C ATOM 413 CD2 TRP * 58 -17.691 75.094 45.601 1.00 24.47 C ATOM 414 NE1 TRP * 58 -16.145 75.872 47.029 1.00 24.25 N ATOM 415 CE2 TRP * 58 -17.176 74.976 46.909 1.00 25.11 C ATOM 416 CE3 TRP * 58 -18.759 74.279 45.218 1.00 24.96 C ATOM 417 CZ2 TRP * 58 -17.693 74.072 47.842 1.00 24.55 C ATOM 418 CZ3 TRP * 58 -19.278 73.371 46.146 1.00 26.38 C ATOM 419 CH2 TRP * 58 -18.738 73.280 47.445 1.00 27.31 C ATOM 420 N ASN * 59 -17.593 79.357 45.501 1.00 30.86 N ATOM 421 CA ASN * 59 -16.962 80.461 46.215 1.00 31.49 C ATOM 422 C ASN * 59 -15.742 80.024 46.989 1.00 31.04 C ATOM 423 O ASN * 59 -15.841 79.582 48.129 1.00 33.91 O ATOM 424 CB ASN * 59 -17.954 81.080 47.183 1.00 33.90 C ATOM 425 CG ASN * 59 -17.419 82.360 47.788 1.00 38.27 C ATOM 426 OD1 ASN * 59 -16.185 82.601 47.784 1.00 41.69 O ATOM 427 ND2 ASN * 59 -18.317 83.220 48.276 1.00 40.59 N ATOM 428 N ALA * 60 -14.575 80.199 46.412 1.00 29.09 N ATOM 429 CA ALA * 60 -13.380 79.765 47.079 1.00 26.68 C ATOM 430 C ALA * 60 -12.715 80.937 47.729 1.00 26.52 C ATOM 431 O ALA * 60 -11.528 81.155 47.508 1.00 25.56 O ATOM 432 CB ALA * 60 -12.453 79.153 46.092 1.00 25.30 C ATOM 433 N SER * 61 -13.451 81.711 48.521 1.00 26.74 N ATOM 434 CA SER * 61 -12.822 82.863 49.160 1.00 27.90 C ATOM 435 C SER * 61 -12.309 82.650 50.591 1.00 28.24 C ATOM 436 O SER * 61 -11.678 83.546 51.176 1.00 29.00 O ATOM 437 CB SER * 61 -13.752 84.077 49.091 1.00 28.26 C ATOM 438 OG SER * 61 -15.059 83.768 49.554 1.00 28.90 O ATOM 439 N THR * 62 -12.559 81.473 51.161 1.00 28.53 N ATOM 440 CA THR * 62 -12.117 81.186 52.526 1.00 28.66 C ATOM 441 C THR * 62 -11.771 79.722 52.750 1.00 26.72 C ATOM 442 O THR * 62 -12.487 78.833 52.265 1.00 27.14 O ATOM 443 CB THR * 62 -13.225 81.490 53.516 1.00 29.63 C ATOM 444 OG1 THR * 62 -14.427 80.857 53.053 1.00 29.06 O ATOM 445 CG2 THR * 62 -13.440 82.991 53.651 1.00 29.65 C ATOM 446 N TYR * 63 -10.793 79.498 53.629 1.00 24.58 N ATOM 447 CA TYR * 63 -10.309 78.173 53.979 1.00 22.01 C ATOM 448 C TYR * 63 -11.409 77.224 54.376 1.00 20.75 C ATOM 449 O TYR * 63 -12.369 77.606 54.995 1.00 20.15 O ATOM 450 CB TYR * 63 -9.347 78.264 55.136 1.00 20.67 C ATOM 451 CG TYR * 63 -7.957 78.666 54.775 1.00 22.08 C ATOM 452 CD1 TYR * 63 -7.269 78.036 53.755 1.00 23.93 C ATOM 453 CD2 TYR * 63 -7.279 79.599 55.534 1.00 22.79 C ATOM 454 CE1 TYR * 63 -5.923 78.321 53.521 1.00 23.97 C ATOM 455 CE2 TYR * 63 -5.951 79.889 55.310 1.00 21.48 C ATOM 456 CZ TYR * 63 -5.278 79.241 54.320 1.00 23.31 C ATOM 457 OH TYR * 63 -3.926 79.432 54.213 1.00 25.75 O ATOM 458 N PRO * 64 -11.232 75.951 54.073 1.00 20.67 N ATOM 459 CA PRO * 64 -12.185 74.890 54.376 1.00 20.81 C ATOM 460 C PRO * 64 -12.064 74.288 55.781 1.00 21.45 C ATOM 461 O PRO * 64 -11.134 74.589 56.521 1.00 22.44 O ATOM 462 CB PRO * 64 -11.844 73.855 53.315 1.00 21.14 C ATOM 463 CG PRO * 64 -10.371 74.013 53.149 1.00 18.71 C ATOM 464 CD PRO * 64 -10.152 75.477 53.188 1.00 19.27 C ATOM 465 N ASN * 65 -12.986 73.405 56.141 1.00 19.92 N ATOM 466 CA ASN * 65 -12.906 72.770 57.429 1.00 21.11 C ATOM 467 C ASN * 65 -11.660 71.920 57.394 1.00 21.64 C ATOM 468 O ASN * 65 -11.081 71.695 56.341 1.00 23.04 O ATOM 469 CB ASN * 65 -14.069 71.829 57.662 1.00 23.04 C ATOM 470 CG ASN * 65 -15.394 72.504 57.569 1.00 26.16 C ATOM 471 OD1 ASN * 65 -15.603 73.608 58.087 1.00 27.61 O ATOM 472 ND2 ASN * 65 -16.323 71.842 56.900 1.00 28.24 N ATOM 473 N ASN * 66 -11.276 71.402 58.546 1.00 22.50 N ATOM 474 CA ASN * 66 -10.117 70.550 58.657 1.00 20.31 C ATOM 475 C ASN * 66 -10.661 69.203 58.984 1.00 19.92 C ATOM 476 O ASN * 66 -11.782 69.088 59.468 1.00 19.70 O ATOM 477 CB ASN * 66 -9.228 71.043 59.764 1.00 21.69 C ATOM 478 CG ASN * 66 -8.568 72.324 59.412 1.00 23.88 C ATOM 479 OD1 ASN * 66 -7.621 72.742 60.061 1.00 24.80 O ATOM 480 ND2 ASN * 66 -9.014 72.938 58.330 1.00 27.19 N ATOM 481 N CYS * 67 -9.903 68.174 58.663 1.00 18.93 N ATOM 482 CA CYS * 67 -10.357 66.830 58.893 1.00 20.18 C ATOM 483 C CYS * 67 -10.363 66.544 60.373 1.00 21.32 C ATOM 484 O CYS * 67 -9.562 67.115 61.123 1.00 21.14 O ATOM 485 CB CYS * 67 -9.468 65.846 58.125 1.00 22.13 C ATOM 486 SG CYS * 67 -9.510 66.095 56.305 1.00 20.69 S ATOM 487 N GLN * 68 -11.295 65.700 60.804 1.00 21.34 N ATOM 488 CA GLN * 68 -11.402 65.363 62.200 1.00 21.11 C ATOM 489 C GLN * 68 -10.069 64.842 62.605 1.00 21.97 C ATOM 490 O GLN * 68 -9.451 64.109 61.844 1.00 23.28 O ATOM 491 CB GLN * 68 -12.413 64.274 62.385 1.00 20.74 C ATOM 492 CG GLN * 68 -13.757 64.693 61.981 1.00 24.66 C ATOM 493 CD GLN * 68 -14.526 65.366 63.079 1.00 28.19 C ATOM 494 OE1 GLN * 68 -15.756 65.479 63.000 1.00 32.49 O ATOM 495 NE2 GLN * 68 -13.840 65.780 64.133 1.00 29.12 N ATOM 496 N GLN * 69 -9.632 65.169 63.815 1.00 22.83 N ATOM 497 CA GLN * 69 -8.329 64.715 64.265 1.00 21.99 C ATOM 498 C GLN * 69 -8.076 65.042 65.707 1.00 22.43 C ATOM 499 O GLN * 69 -8.696 65.937 66.287 1.00 22.35 O ATOM 500 CB GLN * 69 -7.252 65.424 63.464 1.00 21.52 C ATOM 501 CG GLN * 69 -7.296 66.936 63.594 1.00 18.11 C ATOM 502 CD GLN * 69 -6.388 67.604 62.610 1.00 19.88 C ATOM 503 OE1 GLN * 69 -5.190 67.741 62.847 1.00 18.53 O ATOM 504 NE2 GLN * 69 -6.944 68.016 61.484 1.00 20.44 N ATOM 505 N TYR * 70 -7.046 64.401 66.221 1.00 21.44 N ATOM 506 CA TYR * 70 -6.619 64.586 67.567 1.00 21.19 C ATOM 507 C TYR * 70 -6.006 65.980 67.709 1.00 21.28 C ATOM 508 O TYR * 70 -5.053 66.319 67.022 1.00 21.55 O ATOM 509 CB TYR * 70 -5.611 63.503 67.873 1.00 22.75 C ATOM 510 CG TYR * 70 -4.993 63.651 69.212 1.00 25.99 C ATOM 511 CD1 TYR * 70 -5.707 63.350 70.362 1.00 27.11 C ATOM 512 CD2 TYR * 70 -3.734 64.201 69.339 1.00 25.93 C ATOM 513 CE1 TYR * 70 -5.181 63.617 71.605 1.00 28.30 C ATOM 514 CE2 TYR * 70 -3.204 64.468 70.566 1.00 28.96 C ATOM 515 CZ TYR * 70 -3.931 64.187 71.695 1.00 29.03 C ATOM 516 OH TYR * 70 -3.414 64.562 72.918 1.00 34.47 O ATOM 517 N VAL * 71 -6.616 66.824 68.526 1.00 21.68 N ATOM 518 CA VAL * 71 -6.108 68.177 68.749 1.00 23.24 C ATOM 519 C VAL * 71 -5.161 68.044 69.929 1.00 25.65 C ATOM 520 O VAL * 71 -5.448 67.271 70.844 1.00 29.38 O ATOM 521 CB VAL * 71 -7.241 69.115 69.127 1.00 20.99 C ATOM 522 CG1 VAL * 71 -6.722 70.508 69.406 1.00 20.50 C ATOM 523 CG2 VAL * 71 -8.245 69.137 68.020 1.00 21.48 C ATOM 524 N ASP * 72 -4.036 68.756 69.907 1.00 26.23 N ATOM 525 CA ASP * 72 -3.026 68.685 70.967 1.00 26.42 C ATOM 526 C ASP * 72 -3.304 69.714 72.036 1.00 28.60 C ATOM 527 O ASP * 72 -3.312 70.923 71.765 1.00 28.73 O ATOM 528 CB ASP * 72 -1.651 68.974 70.380 1.00 25.81 C ATOM 529 CG ASP * 72 -.542 68.930 71.393 1.00 23.83 C ATOM 530 OD1 ASP * 72 -.619 68.156 72.350 1.00 25.76 O ATOM 531 OD2 ASP * 72 .454 69.638 71.200 1.00 24.42 O ATOM 532 N GLU * 73 -3.464 69.245 73.272 1.00 29.84 N ATOM 533 CA GLU * 73 -3.718 70.146 74.374 1.00 29.15 C ATOM 534 C GLU * 73 -2.621 70.031 75.388 1.00 28.69 C ATOM 535 O GLU * 73 -2.755 70.518 76.483 1.00 30.99 O ATOM 536 CB GLU * 73 -5.048 69.827 75.026 1.00 30.84 C ATOM 537 CG GLU * 73 -6.140 69.586 74.037 1.00 34.31 C ATOM 538 CD GLU * 73 -7.401 70.309 74.381 1.00 36.97 C ATOM 539 OE1 GLU * 73 -7.372 71.572 74.385 1.00 40.97 O ATOM 540 OE2 GLU * 73 -8.423 69.622 74.628 1.00 38.79 O ATOM 541 N GLN * 74 -1.526 69.382 75.039 1.00 28.10 N ATOM 542 CA GLN * 74 -.426 69.255 75.973 1.00 27.96 C ATOM 543 C GLN * 74 .035 70.597 76.583 1.00 27.81 C ATOM 544 O GLN * 74 .336 70.665 77.790 1.00 28.56 O ATOM 545 CB GLN * 74 .746 68.570 75.298 1.00 29.80 C ATOM 546 CG GLN * 74 1.214 67.317 76.007 1.00 34.79 C ATOM 547 CD GLN * 74 1.835 67.620 77.364 1.00 38.87 C ATOM 548 OE1 GLN * 74 3.058 67.495 77.542 1.00 42.22 O ATOM 549 NE2 GLN * 74 1.006 68.040 78.324 1.00 40.99 N ATOM 550 N PHE * 75 .054 71.660 75.778 1.00 25.45 N ATOM 551 CA PHE * 75 .507 72.970 76.224 1.00 22.07 C ATOM 552 C PHE * 75 -.484 74.024 75.786 1.00 23.38 C ATOM 553 O PHE * 75 -.134 74.978 75.091 1.00 22.42 O ATOM 554 CB PHE * 75 1.872 73.281 75.638 1.00 20.23 C ATOM 555 CG PHE * 75 2.901 72.267 75.968 1.00 23.31 C ATOM 556 CD1 PHE * 75 3.308 72.071 77.273 1.00 24.47 C ATOM 557 CD2 PHE * 75 3.449 71.474 74.987 1.00 24.40 C ATOM 558 CE1 PHE * 75 4.245 71.087 77.591 1.00 24.93 C ATOM 559 CE2 PHE * 75 4.385 70.494 75.297 1.00 24.46 C ATOM 560 CZ PHE * 75 4.780 70.300 76.598 1.00 24.81 C ATOM 561 N PRO * 76 -1.711 73.939 76.313 1.00 24.70 N ATOM 562 CA PRO * 76 -2.789 74.869 75.988 1.00 24.12 C ATOM 563 C PRO * 76 -2.279 76.289 75.951 1.00 25.48 C ATOM 564 O PRO * 76 -1.595 76.730 76.877 1.00 26.47 O ATOM 565 CB PRO * 76 -3.759 74.668 77.141 1.00 23.66 C ATOM 566 CG PRO * 76 -3.544 73.248 77.535 1.00 22.77 C ATOM 567 CD PRO * 76 -2.044 73.168 77.527 1.00 22.99 C ATOM 568 N GLY * 77 -2.538 76.973 74.845 1.00 25.61 N ATOM 569 CA GLY * 77 -2.103 78.351 74.716 1.00 25.35 C ATOM 570 C GLY * 77 -.665 78.505 74.256 1.00 25.71 C ATOM 571 O GLY * 77 -.271 79.566 73.753 1.00 27.32 O ATOM 572 N PHE * 78 .155 77.484 74.445 1.00 23.16 N ATOM 573 CA PHE * 78 1.512 77.627 73.996 1.00 20.24 C ATOM 574 C PHE * 78 1.479 77.675 72.470 1.00 21.48 C ATOM 575 O PHE * 78 1.078 76.716 71.825 1.00 22.58 O ATOM 576 CB PHE * 78 2.354 76.465 74.471 1.00 16.25 C ATOM 577 CG PHE * 78 3.794 76.620 74.150 1.00 14.10 C ATOM 578 CD1 PHE * 78 4.417 77.844 74.300 1.00 12.82 C ATOM 579 CD2 PHE * 78 4.520 75.567 73.669 1.00 12.26 C ATOM 580 CE1 PHE * 78 5.736 78.008 73.969 1.00 12.34 C ATOM 581 CE2 PHE * 78 5.833 75.732 73.343 1.00 14.01 C ATOM 582 CZ PHE * 78 6.437 76.951 73.491 1.00 11.07 C ATOM 583 N SER * 79 1.902 78.784 71.885 1.00 21.39 N ATOM 584 CA SER * 79 1.909 78.917 70.440 1.00 21.94 C ATOM 585 C SER * 79 2.772 77.859 69.801 1.00 22.10 C ATOM 586 O SER * 79 2.367 77.216 68.835 1.00 23.89 O ATOM 587 CB SER * 79 2.416 80.285 70.029 1.00 21.85 C ATOM 588 OG SER * 79 3.752 80.439 70.441 1.00 24.77 O ATOM 589 N GLY * 80 3.933 77.614 70.376 1.00 21.81 N ATOM 590 CA GLY * 80 4.817 76.617 69.811 1.00 21.72 C ATOM 591 C GLY * 80 4.130 75.319 69.442 1.00 23.06 C ATOM 592 O GLY * 80 4.624 74.580 68.605 1.00 24.43 O ATOM 593 N SER * 81 2.987 75.022 70.042 1.00 22.77 N ATOM 594 CA SER * 81 2.328 73.774 69.740 1.00 23.11 C ATOM 595 C SER * 81 .970 73.969 69.128 1.00 22.89 C ATOM 596 O SER * 81 .496 73.123 68.394 1.00 21.75 O ATOM 597 CB SER * 81 2.188 72.941 71.007 1.00 23.45 C ATOM 598 OG SER * 81 1.169 73.461 71.828 1.00 22.46 O ATOM 599 N GLU * 82 .319 75.071 69.456 1.00 24.35 N ATOM 600 CA GLU * 82 -1.008 75.308 68.928 1.00 26.27 C ATOM 601 C GLU * 82 -.913 75.743 67.485 1.00 25.46 C ATOM 602 O GLU * 82 -1.880 75.639 66.729 1.00 26.39 O ATOM 603 CB GLU * 82 -1.755 76.358 69.764 1.00 27.84 C ATOM 604 CG GLU * 82 -1.672 76.072 71.260 1.00 31.64 C ATOM 605 CD GLU * 82 -3.006 75.916 71.946 1.00 33.90 C ATOM 606 OE1 GLU * 82 -3.696 76.953 72.064 1.00 36.99 O ATOM 607 OE2 GLU * 82 -3.343 74.779 72.415 1.00 35.00 O ATOM 608 N MET * 83 .262 76.187 67.072 1.00 24.18 N ATOM 609 CA MET * 83 .403 76.630 65.706 1.00 22.20 C ATOM 610 C MET * 83 .178 75.476 64.745 1.00 22.08 C ATOM 611 O MET * 83 .067 75.699 63.538 1.00 21.76 O ATOM 612 CB MET * 83 1.784 77.212 65.480 1.00 22.57 C ATOM 613 CG MET * 83 2.836 76.178 65.383 1.00 22.60 C ATOM 614 SD MET * 83 4.229 76.849 64.575 1.00 26.51 S ATOM 615 CE MET * 83 4.314 78.492 65.301 1.00 26.27 C ATOM 616 N TRP * 84 .158 74.259 65.288 1.00 20.58 N ATOM 617 CA TRP * 84 -.045 73.041 64.523 1.00 20.25 C ATOM 618 C TRP * 84 -1.433 72.477 64.689 1.00 21.46 C ATOM 619 O TRP * 84 -1.759 71.459 64.088 1.00 23.09 O ATOM 620 CB TRP * 84 .916 71.956 64.985 1.00 19.94 C ATOM 621 CG TRP * 84 2.325 72.348 64.904 1.00 21.54 C ATOM 622 CD1 TRP * 84 3.138 72.665 65.943 1.00 21.40 C ATOM 623 CD2 TRP * 84 3.101 72.529 63.711 1.00 21.28 C ATOM 624 NE1 TRP * 84 4.370 73.046 65.479 1.00 23.08 N ATOM 625 CE2 TRP * 84 4.375 72.969 64.108 1.00 22.83 C ATOM 626 CE3 TRP * 84 2.839 72.371 62.349 1.00 18.70 C ATOM 627 CZ2 TRP * 84 5.389 73.255 63.185 1.00 20.62 C ATOM 628 CZ3 TRP * 84 3.837 72.651 61.446 1.00 16.80 C ATOM 629 CH2 TRP * 84 5.093 73.087 61.864 1.00 18.55 C ATOM 630 N ASN * 85 -2.234 73.074 65.552 1.00 20.53 N ATOM 631 CA ASN * 85 -3.568 72.547 65.776 1.00 20.62 C ATOM 632 C ASN * 85 -4.498 73.083 64.724 1.00 19.32 C ATOM 633 O ASN * 85 -4.320 74.174 64.215 1.00 18.39 O ATOM 634 CB ASN * 85 -4.121 72.956 67.157 1.00 23.48 C ATOM 635 CG ASN * 85 -3.628 72.076 68.315 1.00 24.52 C ATOM 636 OD1 ASN * 85 -3.420 70.865 68.180 1.00 22.84 O ATOM 637 ND2 ASN * 85 -3.484 72.696 69.480 1.00 25.55 N ATOM 638 N PRO * 86 -5.580 72.363 64.475 1.00 18.17 N ATOM 639 CA PRO * 86 -6.548 72.777 63.487 1.00 18.76 C ATOM 640 C PRO * 86 -7.038 74.139 63.881 1.00 20.20 C ATOM 641 O PRO * 86 -7.439 74.324 65.029 1.00 22.50 O ATOM 642 CB PRO * 86 -7.651 71.752 63.683 1.00 17.34 C ATOM 643 CG PRO * 86 -6.897 70.554 64.111 1.00 17.88 C ATOM 644 CD PRO * 86 -6.019 71.126 65.126 1.00 17.46 C ATOM 645 N ASN * 87 -7.010 75.078 62.943 1.00 20.21 N ATOM 646 CA ASN * 87 -7.489 76.421 63.192 1.00 19.65 C ATOM 647 C ASN * 87 -8.804 76.681 62.504 1.00 19.39 C ATOM 648 O ASN * 87 -9.086 77.811 62.162 1.00 18.01 O ATOM 649 CB ASN * 87 -6.466 77.471 62.749 1.00 23.03 C ATOM 650 CG ASN * 87 -6.053 77.318 61.300 1.00 26.70 C ATOM 651 OD1 ASN * 87 -6.531 76.433 60.598 1.00 28.46 O ATOM 652 ND2 ASN * 87 -5.122 78.151 60.858 1.00 26.68 N ATOM 653 N ARG * 88 -9.596 75.636 62.278 1.00 19.18 N ATOM 654 CA ARG * 88 -10.901 75.775 61.637 1.00 19.69 C ATOM 655 C ARG * 88 -11.742 74.686 62.230 1.00 20.21 C ATOM 656 O ARG * 88 -11.230 73.803 62.891 1.00 20.90 O ATOM 657 CB ARG * 88 -10.849 75.514 60.133 1.00 22.52 C ATOM 658 CG ARG * 88 -10.053 76.489 59.301 1.00 24.24 C ATOM 659 CD ARG * 88 -10.879 77.663 58.911 1.00 27.04 C ATOM 660 NE ARG * 88 -10.002 78.821 58.841 1.00 32.46 N ATOM 661 CZ ARG * 88 -10.396 80.059 58.552 1.00 35.28 C ATOM 662 NH1 ARG * 88 -11.679 80.313 58.285 1.00 36.40 N ATOM 663 NH2 ARG * 88 -9.495 81.051 58.570 1.00 36.02 N ATOM 664 N GLU * 89 -13.043 74.737 61.990 1.00 21.40 N ATOM 665 CA GLU * 89 -13.943 73.732 62.524 1.00 22.27 C ATOM 666 C GLU * 89 -13.450 72.461 61.909 1.00 21.03 C ATOM 667 O GLU * 89 -12.925 72.488 60.817 1.00 21.93 O ATOM 668 CB GLU * 89 -15.376 74.020 62.080 1.00 24.72 C ATOM 669 CG GLU * 89 -16.361 72.845 62.289 1.00 27.89 C ATOM 670 N MET * 90 -13.468 71.377 62.647 1.00 19.79 N ATOM 671 CA MET * 90 -13.029 70.139 62.071 1.00 19.32 C ATOM 672 C MET * 90 -14.305 69.559 61.551 1.00 19.57 C ATOM 673 O MET * 90 -15.368 69.897 62.046 1.00 19.67 O ATOM 674 CB MET * 90 -12.451 69.233 63.136 1.00 19.12 C ATOM 675 CG MET * 90 -11.132 69.694 63.680 1.00 21.88 C ATOM 676 SD MET * 90 -10.534 68.476 64.817 1.00 22.29 S ATOM 677 CE MET * 90 -11.505 68.883 66.171 1.00 22.14 C ATOM 678 N SER * 91 -14.227 68.717 60.535 1.00 20.87 N ATOM 679 CA SER * 91 -15.427 68.110 59.986 1.00 21.87 C ATOM 680 C SER * 91 -15.029 66.944 59.125 1.00 20.72 C ATOM 681 O SER * 91 -13.927 66.929 58.591 1.00 19.81 O ATOM 682 CB SER * 91 -16.165 69.130 59.128 1.00 22.79 C ATOM 683 OG SER * 91 -17.365 68.572 58.605 1.00 28.51 O ATOM 684 N GLU * 92 -15.897 65.956 58.998 1.00 21.91 N ATOM 685 CA GLU * 92 -15.571 64.819 58.144 1.00 23.49 C ATOM 686 C GLU * 92 -15.615 65.295 56.683 1.00 25.48 C ATOM 687 O GLU * 92 -15.070 64.633 55.783 1.00 26.91 O ATOM 688 CB GLU * 92 -16.525 63.644 58.369 1.00 22.76 C ATOM 689 CG GLU * 92 -16.295 62.913 59.664 1.00 22.88 C ATOM 690 CD GLU * 92 -16.947 61.564 59.659 1.00 24.66 C ATOM 691 OE1 GLU * 92 -18.153 61.473 59.923 1.00 25.87 O ATOM 692 OE2 GLU * 92 -16.268 60.573 59.376 1.00 25.56 O ATOM 693 N ASP * 93 -16.257 66.451 56.456 1.00 24.44 N ATOM 694 CA ASP * 93 -16.340 67.073 55.144 1.00 22.60 C ATOM 695 C ASP * 93 -15.138 67.996 55.078 1.00 20.71 C ATOM 696 O ASP * 93 -15.258 69.197 55.273 1.00 20.35 O ATOM 697 CB ASP * 93 -17.644 67.882 55.021 1.00 26.19 C ATOM 698 CG ASP * 93 -17.775 68.624 53.675 1.00 28.99 C ATOM 699 OD1 ASP * 93 -16.806 68.629 52.882 1.00 30.26 O ATOM 700 OD2 ASP * 93 -18.852 69.212 53.396 1.00 31.87 O ATOM 701 N CYS * 94 -13.975 67.437 54.788 1.00 20.04 N ATOM 702 CA CYS * 94 -12.776 68.237 54.723 1.00 19.48 C ATOM 703 C CYS * 94 -11.943 68.071 53.466 1.00 21.31 C ATOM 704 O CYS * 94 -10.920 68.753 53.320 1.00 21.33 O ATOM 705 CB CYS * 94 -11.897 67.878 55.881 1.00 19.53 C ATOM 706 SG CYS * 94 -11.479 66.125 55.878 1.00 18.82 S ATOM 707 N LEU * 95 -12.343 67.180 52.557 1.00 21.17 N ATOM 708 CA LEU * 95 -11.546 66.983 51.351 1.00 19.32 C ATOM 709 C LEU * 95 -11.671 68.182 50.425 1.00 18.69 C ATOM 710 O LEU * 95 -12.587 68.239 49.604 1.00 19.46 O ATOM 711 CB LEU * 95 -11.945 65.693 50.653 1.00 16.16 C ATOM 712 CG LEU * 95 -11.739 64.491 51.550 1.00 15.06 C ATOM 713 CD1 LEU * 95 -11.982 63.226 50.798 1.00 13.26 C ATOM 714 CD2 LEU * 95 -10.356 64.513 52.076 1.00 13.99 C ATOM 715 N TYR * 96 -10.757 69.139 50.582 1.00 16.44 N ATOM 716 CA TYR * 96 -10.725 70.376 49.796 1.00 15.00 C ATOM 717 C TYR * 96 -9.288 70.742 49.505 1.00 15.51 C ATOM 718 O TYR * 96 -8.402 70.306 50.211 1.00 17.97 O ATOM 719 CB TYR * 96 -11.337 71.520 50.601 1.00 13.89 C ATOM 720 CG TYR * 96 -12.798 71.333 50.887 1.00 13.34 C ATOM 721 CD1 TYR * 96 -13.213 70.515 51.893 1.00 13.37 C ATOM 722 CD2 TYR * 96 -13.765 71.936 50.096 1.00 13.82 C ATOM 723 CE1 TYR * 96 -14.550 70.282 52.111 1.00 16.98 C ATOM 724 CE2 TYR * 96 -15.101 71.712 50.301 1.00 13.87 C ATOM 725 CZ TYR * 96 -15.488 70.880 51.310 1.00 16.39 C ATOM 726 OH TYR * 96 -16.813 70.611 51.519 1.00 18.06 O ATOM 727 N LEU * 97 -9.048 71.521 48.458 1.00 15.84 N ATOM 728 CA LEU * 97 -7.703 71.953 48.125 1.00 15.08 C ATOM 729 C LEU * 97 -7.708 73.460 48.031 1.00 15.20 C ATOM 730 O LEU * 97 -8.770 74.057 47.916 1.00 16.60 O ATOM 731 CB LEU * 97 -7.212 71.308 46.832 1.00 16.38 C ATOM 732 CG LEU * 97 -7.885 71.427 45.469 1.00 17.59 C ATOM 733 CD1 LEU * 97 -7.436 72.674 44.765 1.00 19.47 C ATOM 734 CD2 LEU * 97 -7.445 70.260 44.646 1.00 16.44 C ATOM 735 N ASN * 98 -6.537 74.068 48.147 1.00 15.64 N ATOM 736 CA ASN * 98 -6.380 75.520 48.094 1.00 17.11 C ATOM 737 C ASN * 98 -5.289 75.831 47.063 1.00 17.26 C ATOM 738 O ASN * 98 -4.243 75.172 47.063 1.00 17.27 O ATOM 739 CB ASN * 98 -5.913 76.078 49.465 1.00 18.52 C ATOM 740 CG ASN * 98 -6.749 75.587 50.630 1.00 17.37 C ATOM 741 OD1 ASN * 98 -7.897 75.973 50.780 1.00 19.01 O ATOM 742 ND2 ASN * 98 -6.173 74.731 51.455 1.00 15.67 N ATOM 743 N ILE * 99 -5.504 76.844 46.224 1.00 17.62 N ATOM 744 CA ILE * 99 -4.534 77.232 45.188 1.00 18.31 C ATOM 745 C ILE * 99 -4.158 78.705 45.310 1.00 18.48 C ATOM 746 O ILE * 99 -5.025 79.562 45.450 1.00 19.41 O ATOM 747 CB ILE * 99 -5.119 77.032 43.742 1.00 17.35 C ATOM 748 CG1 ILE * 99 -5.620 75.617 43.543 1.00 17.53 C ATOM 749 CG2 ILE * 99 -4.071 77.281 42.713 1.00 15.39 C ATOM 750 CD1 ILE * 99 -6.683 75.536 42.529 1.00 19.88 C ATOM 751 N TRP * 100 -2.875 79.001 45.319 1.00 18.38 N ATOM 752 CA TRP * 100 -2.454 80.386 45.369 1.00 21.18 C ATOM 753 C TRP * 100 -1.898 80.555 43.968 1.00 22.97 C ATOM 754 O TRP * 100 -1.170 79.682 43.516 1.00 25.19 O ATOM 755 CB TRP * 100 -1.371 80.605 46.435 1.00 19.80 C ATOM 756 CG TRP * 100 -1.953 80.762 47.788 1.00 19.65 C ATOM 757 CD1 TRP * 100 -2.451 81.900 48.333 1.00 19.46 C ATOM 758 CD2 TRP * 100 -2.224 79.717 48.726 1.00 19.21 C ATOM 759 NE1 TRP * 100 -3.043 81.631 49.543 1.00 19.56 N ATOM 760 CE2 TRP * 100 -2.915 80.291 49.804 1.00 20.02 C ATOM 761 CE3 TRP * 100 -1.952 78.348 48.756 1.00 18.74 C ATOM 762 CZ2 TRP * 100 -3.339 79.542 50.895 1.00 19.32 C ATOM 763 CZ3 TRP * 100 -2.372 77.608 49.840 1.00 18.52 C ATOM 764 CH2 TRP * 100 -3.058 78.204 50.893 1.00 19.41 C ATOM 765 N VAL * 101 -2.293 81.611 43.251 1.00 23.37 N ATOM 766 CA VAL * 101 -1.833 81.835 41.879 1.00 21.76 C ATOM 767 C VAL * 101 -1.284 83.230 41.697 1.00 21.37 C ATOM 768 O VAL * 101 -1.945 84.219 42.020 1.00 21.67 O ATOM 769 CB VAL * 101 -2.986 81.713 40.875 1.00 22.60 C ATOM 770 CG1 VAL * 101 -2.439 81.770 39.475 1.00 21.61 C ATOM 771 CG2 VAL * 101 -3.802 80.433 41.117 1.00 20.30 C ATOM 772 N PRO * 102 -.087 83.346 41.148 1.00 20.19 N ATOM 773 CA PRO * 102 .459 84.679 40.960 1.00 21.62 C ATOM 774 C PRO * 102 -.465 85.556 40.130 1.00 25.61 C ATOM 775 O PRO * 102 -1.264 85.059 39.334 1.00 26.60 O ATOM 776 CB PRO * 102 1.746 84.400 40.222 1.00 18.37 C ATOM 777 CG PRO * 102 2.157 83.106 40.797 1.00 18.20 C ATOM 778 CD PRO * 102 .894 82.321 40.796 1.00 18.64 C ATOM 779 N SER * 103 -.407 86.861 40.369 1.00 29.15 N ATOM 780 CA SER * 103 -1.207 87.807 39.622 1.00 31.01 C ATOM 781 C SER * 103 -.222 88.765 39.011 1.00 33.48 C ATOM 782 O SER * 103 .503 89.431 39.746 1.00 34.82 O ATOM 783 CB SER * 103 -2.098 88.610 40.526 1.00 30.59 C ATOM 784 OG SER * 103 -2.544 89.752 39.806 1.00 32.20 O ATOM 785 N PRO * 104 -.223 88.915 37.663 1.00 35.40 N ATOM 786 CA PRO * 104 -1.088 88.248 36.686 1.00 34.28 C ATOM 787 C PRO * 104 -.926 86.736 36.530 1.00 32.65 C ATOM 788 O PRO * 104 .177 86.199 36.501 1.00 32.33 O ATOM 789 CB PRO * 104 -.762 88.992 35.384 1.00 35.47 C ATOM 790 CG PRO * 104 .672 89.313 35.543 1.00 35.49 C ATOM 791 CD PRO * 104 .703 89.838 36.971 1.00 36.63 C ATOM 792 N ARG * 105 -2.074 86.078 36.448 1.00 32.29 N ATOM 793 CA ARG * 105 -2.192 84.643 36.277 1.00 32.04 C ATOM 794 C ARG * 105 -1.232 84.277 35.203 1.00 31.99 C ATOM 795 O ARG * 105 -1.254 84.886 34.143 1.00 33.51 O ATOM 796 CB ARG * 105 -3.596 84.306 35.779 1.00 30.39 C ATOM 797 CG ARG * 105 -3.861 82.823 35.745 1.00 30.97 C ATOM 798 CD ARG * 105 -5.204 82.501 35.136 1.00 30.67 C ATOM 799 NE ARG * 105 -6.309 83.155 35.815 1.00 31.41 N ATOM 800 CZ ARG * 105 -7.581 82.954 35.475 1.00 33.86 C ATOM 801 NH1 ARG * 105 -7.870 82.112 34.479 1.00 34.60 N ATOM 802 NH2 ARG * 105 -8.567 83.629 36.075 1.00 33.38 N ATOM 803 N PRO * 106 -.343 83.316 35.465 1.00 31.50 N ATOM 804 CA PRO * 106 .661 82.852 34.497 1.00 30.91 C ATOM 805 C PRO * 106 -.099 82.059 33.452 1.00 31.01 C ATOM 806 O PRO * 106 -1.303 81.876 33.609 1.00 30.60 O ATOM 807 CB PRO * 106 1.516 81.905 35.327 1.00 29.85 C ATOM 808 CG PRO * 106 1.252 82.310 36.737 1.00 30.87 C ATOM 809 CD PRO * 106 -.224 82.578 36.722 1.00 30.37 C ATOM 810 N LYS * 107 .571 81.619 32.385 1.00 31.93 N ATOM 811 CA LYS * 107 -.102 80.821 31.351 1.00 33.71 C ATOM 812 C LYS * 107 .295 79.379 31.580 1.00 34.00 C ATOM 813 O LYS * 107 -.492 78.457 31.345 1.00 34.28 O ATOM 814 CB LYS * 107 .328 81.240 29.945 1.00 33.81 C ATOM 815 CG LYS * 107 .067 82.696 29.609 1.00 34.51 C ATOM 816 CD LYS * 107 -1.410 83.033 29.624 1.00 37.21 C ATOM 817 CE LYS * 107 -1.564 84.567 29.667 1.00 40.19 C ATOM 818 NZ LYS * 107 -2.994 85.051 29.662 1.00 42.96 N ATOM 819 N SER * 108 1.548 79.187 31.987 1.00 33.73 N ATOM 820 CA SER * 108 2.035 77.853 32.283 1.00 33.66 C ATOM 821 C SER * 108 3.245 77.807 33.208 1.00 34.14 C ATOM 822 O SER * 108 4.372 77.696 32.700 1.00 37.53 O ATOM 823 CB SER * 108 2.390 77.106 31.004 1.00 31.88 C ATOM 824 OG SER * 108 1.419 76.113 30.699 1.00 34.82 O ATOM 825 N THR * 109 3.059 77.988 34.523 1.00 32.25 N ATOM 826 CA THR * 109 4.185 77.842 35.463 1.00 29.09 C ATOM 827 C THR * 109 4.167 76.524 36.221 1.00 27.63 C ATOM 828 O THR * 109 3.162 75.801 36.286 1.00 26.49 O ATOM 829 CB THR * 109 4.230 78.852 36.570 1.00 26.89 C ATOM 830 OG1 THR * 109 2.975 79.523 36.669 1.00 28.65 O ATOM 831 CG2 THR * 109 5.372 79.791 36.368 1.00 28.52 C ATOM 832 N THR * 110 5.302 76.265 36.844 1.00 26.64 N ATOM 833 CA THR * 110 5.512 75.100 37.665 1.00 25.14 C ATOM 834 C THR * 110 4.506 75.056 38.812 1.00 23.09 C ATOM 835 O THR * 110 4.171 76.076 39.415 1.00 21.17 O ATOM 836 CB THR * 110 6.892 75.167 38.228 1.00 25.55 C ATOM 837 OG1 THR * 110 7.757 75.757 37.243 1.00 26.79 O ATOM 838 CG2 THR * 110 7.378 73.786 38.531 1.00 28.72 C ATOM 839 N VAL * 111 3.980 73.873 39.070 1.00 22.60 N ATOM 840 CA VAL * 111 3.022 73.690 40.146 1.00 21.84 C ATOM 841 C VAL * 111 3.693 72.974 41.336 1.00 21.36 C ATOM 842 O VAL * 111 4.465 72.022 41.146 1.00 19.40 O ATOM 843 CB VAL * 111 1.859 72.853 39.663 1.00 20.95 C ATOM 844 CG1 VAL * 111 .908 72.592 40.797 1.00 20.69 C ATOM 845 CG2 VAL * 111 1.153 73.572 38.544 1.00 18.25 C ATOM 846 N MET * 112 3.438 73.474 42.548 1.00 20.33 N ATOM 847 CA MET * 112 3.951 72.892 43.795 1.00 17.72 C ATOM 848 C MET * 112 2.775 72.512 44.684 1.00 16.70 C ATOM 849 O MET * 112 2.035 73.376 45.124 1.00 18.32 O ATOM 850 CB MET * 112 4.864 73.879 44.498 1.00 16.99 C ATOM 851 CG MET * 112 6.151 74.017 43.773 1.00 17.28 C ATOM 852 SD MET * 112 7.328 74.921 44.662 1.00 20.28 S ATOM 853 CE MET * 112 8.009 73.686 45.624 1.00 19.76 C ATOM 854 N VAL * 113 2.556 71.213 44.863 1.00 15.82 N ATOM 855 CA VAL * 113 1.465 70.687 45.680 1.00 16.21 C ATOM 856 C VAL * 113 2.027 70.259 47.038 1.00 18.28 C ATOM 857 O VAL * 113 2.895 69.392 47.106 1.00 17.92 O ATOM 858 CB VAL * 113 .817 69.463 45.008 1.00 13.36 C ATOM 859 CG1 VAL * 113 -.371 69.000 45.781 1.00 10.13 C ATOM 860 CG2 VAL * 113 .392 69.803 43.638 1.00 12.43 C ATOM 861 N TRP * 114 1.540 70.884 48.108 1.00 20.48 N ATOM 862 CA TRP * 114 1.972 70.610 49.487 1.00 18.29 C ATOM 863 C TRP * 114 1.097 69.573 50.175 1.00 18.13 C ATOM 864 O TRP * 114 -.116 69.740 50.222 1.00 18.16 O ATOM 865 CB TRP * 114 1.921 71.915 50.301 1.00 18.59 C ATOM 866 CG TRP * 114 2.187 71.747 51.780 1.00 17.85 C ATOM 867 CD1 TRP * 114 1.264 71.760 52.793 1.00 18.55 C ATOM 868 CD2 TRP * 114 3.446 71.482 52.394 1.00 15.20 C ATOM 869 NE1 TRP * 114 1.882 71.503 53.990 1.00 17.34 N ATOM 870 CE2 TRP * 114 3.219 71.329 53.768 1.00 15.58 C ATOM 871 CE3 TRP * 114 4.746 71.353 51.912 1.00 13.22 C ATOM 872 CZ2 TRP * 114 4.235 71.054 54.653 1.00 14.77 C ATOM 873 CZ3 TRP * 114 5.750 71.084 52.794 1.00 14.51 C ATOM 874 CH2 TRP * 114 5.493 70.936 54.149 1.00 14.62 C ATOM 875 N ILE * 115 1.707 68.497 50.675 1.00 18.20 N ATOM 876 CA ILE * 115 .994 67.454 51.415 1.00 18.26 C ATOM 877 C ILE * 115 1.446 67.617 52.869 1.00 18.78 C ATOM 878 O ILE * 115 2.622 67.408 53.185 1.00 17.59 O ATOM 879 CB ILE * 115 1.376 66.051 50.939 1.00 16.78 C ATOM 880 CG1 ILE * 115 1.252 65.981 49.404 1.00 16.08 C ATOM 881 CG2 ILE * 115 .489 65.052 51.632 1.00 13.55 C ATOM 882 CD1 ILE * 115 1.685 64.717 48.746 1.00 12.73 C ATOM 883 N TYR * 116 .544 68.060 53.740 1.00 17.75 N ATOM 884 CA TYR * 116 .899 68.284 55.144 1.00 15.65 C ATOM 885 C TYR * 116 1.299 67.052 55.909 1.00 17.78 C ATOM 886 O TYR * 116 .917 65.943 55.549 1.00 19.32 O ATOM 887 CB TYR * 116 -.220 68.998 55.903 1.00 12.06 C ATOM 888 CG TYR * 116 -1.572 68.321 55.921 1.00 7.98 C ATOM 889 CD1 TYR * 116 -1.780 67.132 56.580 1.00 8.00 C ATOM 890 CD2 TYR * 116 -2.654 68.902 55.305 1.00 7.49 C ATOM 891 CE1 TYR * 116 -3.035 66.543 56.618 1.00 5.28 C ATOM 892 CE2 TYR * 116 -3.901 68.318 55.342 1.00 6.54 C ATOM 893 CZ TYR * 116 -4.082 67.149 55.991 1.00 6.46 C ATOM 894 OH TYR * 116 -5.331 66.586 55.977 1.00 11.89 O ATOM 895 N GLY * 117 2.080 67.256 56.971 1.00 18.61 N ATOM 896 CA GLY * 117 2.494 66.157 57.827 1.00 15.83 C ATOM 897 C GLY * 117 1.