structure analysis and representation

Structure Analysis and Representation

Chemistry 537October 21, 2002Helen M. Berman

1ctw - coordinates

ATOM 1 N MET A 1 44.077 -3.151 8.946 1.00 43.08 N

ATOM 2 CA MET A 1 43.621 -1.794 9.043 1.00 27.38 C

ATOM 3 C MET A 1 42.206 -1.842 9.592 1.00 37.04 C

ATOM 4 O MET A 1 41.528 -2.850 9.433 1.00 35.43 O

ATOM 5 CB MET A 1 43.706 -1.286 7.591 1.00 34.52 C

ATOM 6 CG MET A 1 43.058 0.058 7.383 1.00 46.32 C

ATOM 7 SD MET A 1 44.032 1.438 8.039 1.00 46.70 S

ATOM 8 CE MET A 1 45.627 0.814 7.565 1.00 50.05 C

ATOM 9 N ASN A 2 41.767 -0.777 10.278 1.00 39.98 N

ATOM 10 CA ASN A 2 40.416 -0.649 10.814 1.00 27.41 C

ATOM 11 C ASN A 2 40.105 0.804 10.918 1.00 27.08 C

ATOM 12 O ASN A 2 40.953 1.685 10.639 1.00 32.97 O

ATOM 13 CB ASN A 2 40.223 -1.325 12.218 1.00 20.96 C

ATOM 14 CG ASN A 2 41.222 -0.830 13.201 1.00 33.70 C

ATOM 15 OD1 ASN A 2 41.254 0.357 13.535 1.00 35.50 O

##TRUNCATED

1ctw - structure factor filedata_r1ctwsf.ent

loop_

_refln.wavelength_id

_refln.crystal_id

_refln.scale_group_code

_refln.index_h

_refln.index_k

_refln.index_l

_refln.F_meas_au

_refln.F_meas_sigma_au

1 1 . 0 0 39 157.3 14.4

1 1 . 0 0 42 69.2 23.3

1 1 . 1 0 -42 96.1 15.6

1 1 . 1 0 -40 69.0 20.5

1 1 . 1 0 -37 73.0 22.7

1 1 . 1 0 -35 203.8 10.4

1 1 . 1 0 -34 0.0 187.0

1 1 . 1 0 -33 142.4 14.4

1 1 . 1 0 -32 138.2 15.1

##TRUNCATED

Crystal Packing (myoglobin)

“good (P 21)” “bad (C 21)”

“good” “fair”

Structure AnalysisTorsion Angles

Bella et al., Science (1994) 266:75-81

Hydrogen bonding

Crystal Packing

Distribution of water molecules around the carbonyl groups of a) Hyp and b) glycine (or alanine) residues. C) Orthogonal views of the distribution of water molecules around the hydroxyl group from Hyp residues

Bella et al., Structure (1995) 3:893-906

Visualization

Integrated Data Processing System

PDB ID

DistributionSite

Depositor

ArchivalData

Core DB

PDB EntryADIT Annotate Validate

Depositor Approval

Validation Report

Corrections

Step 2

Step 3

Step 4

Step 1

Functional AnnotationStep 5

Validation letter

Oct. 15, 16:19:01 2002

Thank you for using RCSB. The following geometrical and stereochemical

features have been calculated for your structure:

CLOSE CONTACTS

--------------

==> Close contacts in same asymmetric unit. Distances smaller than 2.2

Angstroms are considered as close contacts.

none

==> Close contacts based on crystal symmetry. Distances smaller than 2.2

Angstroms are considered as close contacts.

none

BOND DISTANCES AND ANGLES

-------------------------

==> Bond and angle checks are performed by first computing the average rms

error for all bonds and angles relative to standard values for nucleotide

units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous

Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric

Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc.

1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Accurate

Bond and Angle Parameters for X-ray protein structure refinement, Acta

Crystallogr. 1991, A47, 392-400]. Any bond or angle which deviates from the

dictionary values by more than four times this computed rms error is

identified as an outlier.

*** Covalent Bond Lengths:

The RMS deviation for covalent bonds relative to the standard

dictionary is 0.023 Angstroms

All covalent bonds lie within a 6.0*RMSD range about the

standard dictionary values.

*** Covalent Angle Values:

The RMS deviation for covalent angles relative to the standard

dictionary is 2.7 degrees.

All covalent bond angles lie within a 6.0*RMSD range about the

standard dictionary values.

TORSION ANGLES

--------------

The torsion angle distributions have been checked. Refer to the

Procheck and/or Nucheck results on the RCSB Validation Report page.

SOLVENT

-------

The following solvent molecules are further than 3.5 Angstroms away from

macromolecule atoms in the asymmetric unit that are available for

hydrogen bonding. Solvent molecules in extended hydration shells

separated by 3.5 Angstroms or less are not listed.

HETATM 1356 O HOH 247 46.616 26.527 14.884 1.00 57.43 O

HETATM 1368 O HOH 272 17.563 13.735 -6.087 1.00 66.94 O

HETATM 1379 O HOH 296 42.200 -6.696 5.941 1.00 65.35 O

HETATM 1380 O HOH 297 41.523 -9.207 2.671 1.00 60.36 O

The coordinates for water molecules which could be translated back into

the asymmetric unit are listed. If you do not indicate otherwise we will

replace the solvent coordinates in the entry with the ones below:

HETATM 1356 O HOH 247 30.230 0.694 -14.884 1.00 57.43 O

HETATM 1368 O HOH 272 33.678 30.863 26.483 1.00 66.94 O

HETATM 1379 O HOH 296 42.200 6.696 26.629 1.00 65.35 O

HETATM 1380 O HOH 297 41.523 9.207 29.899 1.00 60.36 O

MISSING RESIDUES

----------------

==> The following residues are missing:

(Note: The SEQ number starts from 1 for each chain according to SEQRES

sequence record.)

RES MOD#C SEQ

ASN( A 163 )

LEU( A 164 )

PDB Chain_ID: A

1 15

SEQRES: MET ASN ILE PHE GLU MET LEU ARG ILE ASP GLU GLY LEU ARG LEU

COORDS: MET ASN ILE PHE GLU MET LEU ARG ILE ASP GLU GLY LEU ARG LEU

1 15

16 30

SEQRES: LYS ILE TYR LYS ASP THR GLU GLY TYR TYR THR ILE GLY ILE GLY

COORDS: LYS ILE TYR LYS ASP THR GLU GLY TYR TYR THR ILE GLY ILE GLY

16 30

31 45

SEQRES: HIS LEU LEU THR LYS SER PRO SER LEU ASN ALA ALA LYS SER GLU

COORDS: HIS LEU LEU THR LYS SER PRO SER LEU ASN ALA ALA LYS SER GLU

31 45

46 60

SEQRES: LEU ASP LYS ALA ILE GLY ARG ASN THR ASN GLY VAL ILE THR LYS

COORDS: LEU ASP LYS ALA ILE GLY ARG ASN THR ASN GLY VAL ILE THR LYS

46 60

HEADER HYDROLASE 20-AUG-99 1CTW

TITLE T4 LYSOZYME MUTANT I78A

COMPND MOL_ID: 1;

COMPND 2 MOLECULE: LYSOZYME;

COMPND 3 CHAIN: A;

COMPND 4 EC: 3.2.1.17;

COMPND 5 ENGINEERED: YES;

COMPND 6 MUTATION: YES

SOURCE MOL_ID: 1;

SOURCE 2 ORGANISM_SCIENTIFIC: BACTERIOPHAGE T4;

SOURCE 3 ORGANISM_COMMON: VIRUS;

SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;

SOURCE 5 EXPRESSION_SYSTEM_VECTOR: PHS1403

KEYWDS HYDROLASE (O-GLYCOSYL), T4 LYSOZYME, CAVITY MUTANT, PROTEIN

KEYWDS 2 ENGINEERING, PROTEIN FOLDING

EXPDTA X-RAY DIFFRACTION

AUTHOR N.C.GASSNER,W.A.BAASE,J.D.LINDSTROM,J.LU,B.W.MATTHEWS

REVDAT 3 30-JUN-00 1CTW 1 REMARK SOURCE

REVDAT 2 08-DEC-99 1CTW 1 COMPND REMARK SEQRES DBREF

REVDAT 1 10-NOV-99 1CTW 0

JRNL AUTH N.C.GASSNER,W.A.BAASE,J.D.LINDSTROM,J.LU,

JRNL AUTH 2 F.W.DAHLQUIST,B.W.MATTHEWS

JRNL TITL METHIONINE AND ALANINE SUBSTITUTIONS SHOW THAT THE

JRNL TITL 2 FORMATION OF WILD-TYPE-LIKE STRUCTURE IN THE

JRNL TITL 3 CARBOXY-TERMINAL DOMAIN OF T4 LYSOZYME IS A

JRNL TITL 4 RATE-LIMITING STEP IN FOLDING

JRNL REF BIOCHEMISTRY V. 38 14451 1999

JRNL REFN ASTM BICHAW US ISSN 0006-2960

REMARK 1

REMARK 1 REFERENCE 1

REMARK 1 AUTH J.XU,W.A.BAASE,E.BALDWIN,B.W.MATTHEWS

REMARK 1 TITL THE RESPONSE OF T4 LYSOZYME TO LARGE-TO-SMALL

REMARK 1 TITL 2 SUBSTITUTIONS WITHIN THE CORE AND ITS RELATION TO

REMARK 1 TITL 3 THE HYDROPHOBIC EFFECT

REMARK 1 REF PROTEIN SCI. V. 7 158 1998

REMARK 1 REFN ASTM PRCIEI US ISSN 0961-8368

REMARK 1 REFERENCE 2

REMARK 1 AUTH L.H.WEAVER,B.W.MATTHEWS

REMARK 1 TITL STRUCTURE OF BACTERIOPHAGE T4 LYSOZYME REFINED AT

REMARK 1 TITL 2 1.7 A RESOLUTION

REMARK 1 REF J.MOL.BIOL. V. 193 189 1987

REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836

REMARK 2

REMARK 2 RESOLUTION. 2.10 ANGSTROMS.

REMARK 3

REMARK 3 REFINEMENT.

REMARK 3 PROGRAM : TNT

REMARK 3 AUTHORS : TRONRUD,TEN EYCK,MATTHEWS

REMARK 3

REMARK 3 DATA USED IN REFINEMENT.

REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.10

REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 30.0

REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000

REMARK 3 COMPLETENESS FOR RANGE (%) : NULL

REMARK 3 NUMBER OF REFLECTIONS : 11183

REMARK 3

REMARK 3 USING DATA ABOVE SIGMA CUTOFF.

REMARK 3 CROSS-VALIDATION METHOD :NULL

REMARK 3 FREE R VALUE TEST SET SELECTION :NULL

REMARK 3 R VALUE (WORKING + TEST SET) :0.172

REMARK 3 R VALUE (WORKING SET) :0.172

REMARK 3 FREE R VALUE :NULL

REMARK 3 FREE R VALUE TEST SET SIZE (%) :NULL

REMARK 3 FREE R VALUE TEST SET COUNT :NULL

REMARK 3 USING ALL DATA, NO SIGMA CUTOFF.

REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : 0.1720

REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL

REMARK 3 FREE R VALUE (NO CUTOFF) : NULL

REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL

REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL

REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 11183

REMARK 3

REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.

REMARK 3 PROTEIN ATOMS : 1289

REMARK 3 NUCLEIC ACID ATOMS : 0

REMARK 3 HETEROGEN ATOMS : 9

REMARK 3 SOLVENT ATOMS : 98

REMARK 3

REMARK 3 WILSON B VALUE (FROM FCALC, A**2) : NULL

REMARK 3

REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT

REMARK 3 BOND LENGTHS (A) : 0.019 ; NULL ; NULL

REMARK 3 BOND ANGLES (DEGREES) : 2.600 ; NULL ; NULL

REMARK 3 TORSION ANGLES (DEGREES) : NULL ; NULL ; NULL

REMARK 3 PSEUDOROTATION ANGLES (DEGREES) : NULL ; NULL ; NULL

REMARK 3 TRIGONAL CARBON PLANES (A) : NULL ; NULL ; NULL

REMARK 3 GENERAL PLANES (A) : NULL ; NULL ; NULL

REMARK 3 ISOTROPIC THERMAL FACTORS (A**2) : NULL ; NULL ; NULL

REMARK 3 NON-BONDED CONTACTS (A) : NULL ; NULL ; NULL

REMARK 3

REMARK 3 INCORRECT CHIRAL-CENTERS (COUNT) : NULL

REMARK 3

REMARK 3 BULK SOLVENT MODELING.

REMARK 3 METHOD USED : NULL

REMARK 3 KSOL : NULL

REMARK 3 BSOL : NULL

REMARK 3

REMARK 3 RESTRAINT LIBRARIES.

REMARK 3 STEREOCHEMISTRY : TNT PROTGEO

REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS : NULL

REMARK 3

REMARK 3 OTHER REFINEMENT REMARKS: NULL

REMARK 4

REMARK 4 1CTW COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998

REMARK 6

REMARK 6 RESIDUES 163 AND 164 WERE MISSING IN THE ELECTRON DENSITY.

REMARK 100

REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-AUG-1999.

REMARK 100 THE RCSB ID CODE IS RCSB009539.

REMARK 200

REMARK 200 EXPERIMENTAL DETAILS

REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION

REMARK 200 DATE OF DATA COLLECTION : 01-JAN-1998

REMARK 200 TEMPERATURE (KELVIN) : 298.0

REMARK 200 PH : 6.60

REMARK 200 NUMBER OF CRYSTALS USED : 1

REMARK 200

REMARK 200 SYNCHROTRON (Y/N) : N

REMARK 200 RADIATION SOURCE : ROTATING ANODE

REMARK 200 BEAMLINE : NULL

REMARK 200 X-RAY GENERATOR MODEL : RIGAKU RU200

REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M

REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418

REMARK 200 MONOCHROMATOR : NULL

REMARK 200 OPTICS : NULL

REMARK 200

REMARK 200 DETECTOR TYPE : IMAGE PLATE

REMARK 200 DETECTOR MANUFACTURER : RIGAKU RAXIS

REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO

REMARK 200 DATA SCALING SOFTWARE : R-AXIS

REMARK 200

REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 11183

REMARK 200 RESOLUTION RANGE HIGH (A) : 2.050

REMARK 200 RESOLUTION RANGE LOW (A) : 30.000

REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000

REMARK 200

REMARK 200 OVERALL.

REMARK 200 COMPLETENESS FOR RANGE (%) : NULL

REMARK 200 DATA REDUNDANCY : 6.100

REMARK 200 R MERGE (I) : 0.08800

REMARK 200 R SYM (I) : NULL

REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 7.1000

REMARK 200

REMARK 200 IN THE HIGHEST RESOLUTION SHELL.

REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.05

REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.10

REMARK 200 COMPLETENESS FOR SHELL (%) : NULL

REMARK 200 DATA REDUNDANCY IN SHELL : 6.90

REMARK 200 R MERGE FOR SHELL (I) : 0.51000

REMARK 200 R SYM FOR SHELL (I) : NULL

REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL

REMARK 200

REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH

REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL

REMARK 200 SOFTWARE USED: TNT

REMARK 200 STARTING MODEL: NULL

REMARK 200

REMARK 200 REMARK: NULL

REMARK 280

REMARK 280 CRYSTAL

REMARK 280 SOLVENT CONTENT, VS (%): NULL

REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL

REMARK 280

REMARK 280 CRYSTALLIZATION CONDITIONS: NA2PO4, NACL

REMARK 290

REMARK 290 CRYSTALLOGRAPHIC SYMMETRY

REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 32 2 1

REMARK 290

REMARK 290 SYMOP SYMMETRY

REMARK 290 NNNMMM OPERATOR

REMARK 290 1555 X,Y,Z

REMARK 290 2555 -Y,X-Y,2/3+Z

REMARK 290 3555 -X+Y,-X,1/3+Z

REMARK 290 4555 Y,X,-Z

REMARK 290 5555 X-Y,-Y,1/3-Z

REMARK 290 6555 -X,-X+Y,2/3-Z

REMARK 290

REMARK 290 WHERE NNN -> OPERATOR NUMBER

REMARK 290 MMM -> TRANSLATION VECTOR

REMARK 290

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 -0.866025 0.000000 0.00000

REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000

REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 65.14000

REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000

REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000

REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 32.57000

REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000

REMARK 290 SMTRY2 4 0.866025 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 32.57000

REMARK 290 SMTRY1 6 -0.500000 -0.866025 0.000000 0.00000

REMARK 290 SMTRY2 6 -0.866025 0.500000 0.000000 0.00000

REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 65.14000

REMARK 290

REMARK 290 REMARK: NULL

REMARK 300 BIOMOLECULE: 1

REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT

REMARK 300 WHICH CONSISTS OF 1 CHAIN(S). SEE REMARK 350 FOR

REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S).

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

REMARK 350 BIOMOLECULE: 1

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 465

REMARK 465 MISSING RESIDUES

REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE

REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN

REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)

REMARK 465

REMARK 465 M RES C SSSEQI

REMARK 465 ASN A 163

REMARK 465 LEU A 164

REMARK 525

REMARK 525 SOLVENT

REMARK 525 THE FOLLOWING SOLVENT MOLECULES LIE FARTHER THAN EXPECTED

REMARK 525 FROM THE PROTEIN OR NUCLEIC ACID MOLECULE AND MAY BE

REMARK 525 ASSOCIATED WITH A SYMMETRY RELATED MOLECULE (M=MODEL

REMARK 525 NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE

REMARK 525 NUMBER; I=INSERTION CODE):

REMARK 525

REMARK 525 M RES CSSEQI

REMARK 525 0 HOH 297 DISTANCE = 6.85 ANGSTROMS

REMARK 900

REMARK 900 RELATED ENTRIES

REMARK 900 RELATED ID: 1CU0 RELATED DB: PDB

REMARK 900 T4 LYSOZYME MUTANT I78M


REMARK 900 T4 LYSOZYME MUTANT L84M


REMARK 900 T4 LYSOZYME MUTANT V87M


REMARK 900 T4 LYSOZYME MUTANT L91A

DBREF 1CTW A 1 164 SWS P00720 LYCV_BPT4 1 164

SEQADV 1CTW THR A 54 SWS P00720 CYS 54 ENGINEERED

SEQADV 1CTW ALA A 97 SWS P00720 CYS 97 ENGINEERED

SEQADV 1CTW ALA A 78 SWS P00720 ILE 78 ENGINEERED

SEQRES 1 A 164 MET ASN ILE PHE GLU MET LEU ARG ILE ASP GLU GLY LEU

SEQRES 2 A 164 ARG LEU LYS ILE TYR LYS ASP THR GLU GLY TYR TYR THR

SEQRES 3 A 164 ILE GLY ILE GLY HIS LEU LEU THR LYS SER PRO SER LEU

SEQRES 4 A 164 ASN ALA ALA LYS SER GLU LEU ASP LYS ALA ILE GLY ARG

SEQRES 5 A 164 ASN THR ASN GLY VAL ILE THR LYS ASP GLU ALA GLU LYS

SEQRES 6 A 164 LEU PHE ASN GLN ASP VAL ASP ALA ALA VAL ARG GLY ALA

SEQRES 7 A 164 LEU ARG ASN ALA LYS LEU LYS PRO VAL TYR ASP SER LEU

SEQRES 8 A 164 ASP ALA VAL ARG ARG ALA ALA LEU ILE ASN MET VAL PHE

SEQRES 9 A 164 GLN MET GLY GLU THR GLY VAL ALA GLY PHE THR ASN SER

SEQRES 10 A 164 LEU ARG MET LEU GLN GLN LYS ARG TRP ASP GLU ALA ALA

SEQRES 11 A 164 VAL ASN LEU ALA LYS SER ARG TRP TYR ASN GLN THR PRO

SEQRES 12 A 164 ASN ARG ALA LYS ARG VAL ILE THR THR PHE ARG THR GLY

SEQRES 13 A 164 THR TRP ASP ALA TYR LYS ASN LEU

HET CL 178 1

HET HED 170 8

HETNAM CL CHLORIDE ION

HETNAM HED 2-HYDROXYETHYL DISULFIDE

FORMUL 2 CL CL1 1-

FORMUL 3 HED C4 H10 O2 S2

FORMUL 4 HOH *98(H2 O1)

HELIX 1 1 ASN A 2 GLY A 12 1 11

HELIX 2 2 SER A 38 GLY A 51 1 14

HELIX 3 3 THR A 59 ASN A 81 1 23

HELIX 4 4 LYS A 83 LEU A 91 1 9

HELIX 5 5 ASP A 92 GLY A 107 1 16

HELIX 6 6 MET A 106 GLY A 113 1 8

HELIX 7 7 PHE A 114 GLN A 123 1 10

HELIX 8 8 ARG A 125 LYS A 135 1 11

HELIX 9 9 SER A 136 THR A 142 1 7

HELIX 10 10 THR A 142 GLY A 156 1 15

HELIX 11 11 TRP A 158 LYS A 162 5 5

SHEET 1 A 3 ARG A 14 LYS A 19 0

SHEET 2 A 3 TYR A 25 GLY A 28 -1 N THR A 26 O TYR A 18

SHEET 3 A 3 HIS A 31 THR A 34 -1 N HIS A 31 O ILE A 27

CRYST1 61.130 61.130 97.710 90.00 90.00 120.00 P 32 2 1 6

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 0.016359 0.009445 0.000000 0.00000

SCALE2 0.000000 0.018889 0.000000 0.00000

SCALE3 0.000000 0.000000 0.010234 0.00000

• HEADER HYDROLASE(O-GLYCOSYL) 27-OCT-93 148L 148L 2• COMPND LYSOZYME (E.C.3.2.1.17) MUTANT WITH THR 26 REPLACED BY GLU, 148L 3• COMPND 2 CYS 54 REPLACED BY THR, AND CYS 97 REPLACED BY ALA 148L 4• COMPND 3 (T26E,C54T,C97A) COMPLEXED WITH SUBSTRATE CLEAVED FROM 148L 5• COMPND 4 CELL WALL OF ESCHERICHIA COLI 148L 6• SOURCE BACTERIOPHAGE T4 (MUTANT GENE IS DERIVED FROM THE M13 148L 7• SOURCE 2 PLASMID BY CLONING THE T4 LYSOZYME GENE) 148L 8• AUTHOR R.KUROKI,L.H.WEAVER,B.W.MATTHEWS 148L 9• REVDAT 1 30-APR-94 148L 0 148L 10• JRNL AUTH R.KUROKI,L.H.WEAVER,B.W.MATTHEWS 148L 11• JRNL TITL A COVALENT ENZYME-SUBSTRATE INTERMEDIATE WITH 148L 12• JRNL TITL 2 SACCHARIDE DISTORTION IN A MUTANT T4 LYSOZYME 148L 13• JRNL REF SCIENCE V. 262 2030 1993 148L 14• JRNL REFN ASTM SCIEAS US ISSN 0036-8075 0038 148L 15• REMARK 1 148L 16• REMARK 1 REFERENCE 1 148L 17• REMARK 1 AUTH L.H.WEAVER,B.W.MATTHEWS 148L 18• REMARK 1 TITL STRUCTURE OF BACTERIOPHAGE T4 LYSOZYME REFINED AT 148L 19• REMARK 1 TITL 2 1.7 ANGSTROMS RESOLUTION 148L 20• REMARK 1 REF J .MOL.BIOL. V. 193 189 1987 148L 21• REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 148L 22• REMARK 2 148L 23• REMARK 2 RESOLUTION. 1.90 ANGSTROMS. 148L 24• REMARK 3 148L 25• REMARK 3 REFINEMENT. 148L 26• REMARK 3 PROGRAM TNT 148L 27• REMARK 3 AUTHORS TRONRUD,TEN EYCK,MATTHEWS 148L 28• REMARK 3 R VALUE 0.168 148L 29• REMARK 3 RMSD BOND DISTANCES 0.014 ANGSTROMS 148L 30• REMARK 3 RMSD BOND ANGLES 2.7 DEGREES 148L 31• REMARK 3 148L 32• ATOM 145 CD LYS E 16 6.793 53.156 56.015 1.00 49.57 148L 266• ATOM 146 CE LYS E 16 6.703 51.891 56.882 1.00 40.78 148L 267• ATOM 147 NZ LYS E 16 5.552 51.835 57.811 1.00 40.20 148L 268• ATOM 148 N ILE E 17 4.978 53.761 51.024 1.00 24.62 148L 269• ATOM 149 CA ILE E 17 5.458 54.462 49.859 1.00 14.69 148L 270• ATOM 150 C ILE E 17 6.976 54.553 49.933 1.00 17.88 148L 271• ATOM 151 O ILE E 17 7.574 54.829 50.984 1.00 20.56 148L 272• ATOM 152 CB ILE E 17 4.849 55.860 49.675 1.00 15.29 148L 273• ATOM 153 CG1 ILE E 17 3.345 55.762 49.410 1.00 22.94 148L 274• ATOM 154 CG2 ILE E 17 5.513 56.472 48.437 1.00 22.21 148L 275• ATOM 155 CD1 ILE E 17 2.595 57.098 49.290 1.00 22.01 148L 276• ATOM 156 N TYR E 18 7.615 54.261 48.788 1.00 14.55 148L 277• ATOM 157 CA TYR E 18 9.033 54.273 48.656 1.00 17.89 148L 278• ATOM 158 C TYR E 18 9.424 54.830 47.288 1.00 9.98 148L 279• ATOM 159 O TYR E 18 8.614 54.927 46.361 1.00 14.99 148L 280• ATOM 160 CB TYR E 18 9.616 52.874 48.956 1.00 16.03 148L 281• ATOM 161 CG TYR E 18 9.295 51.824 47.893 1.00 13.98 148L 282• ATOM 162 CD1 TYR E 18 8.080 51.141 47.987 1.00 16.41 148L 283• ATOM 163 CD2 TYR E 18 10.135 51.510 46.821 1.00 21.35 148L 284• ATOM 164 CE1 TYR E 18 7.716 50.166 47.045 1.00 16.83 148L 285• ATOM 165 CE2 TYR E 18 9.796 50.543 45.870 1.00 21.88 148L 286• ATOM 166 CZ TYR E 18 8.586 49.869 45.999 1.00 14.66 148L 287• ATOM 167 OH TYR E 18 8.159 48.917 45.084 1.00 19.88 148L 288• ATOM 168 N LYS E 19 10.699 55.187 47.236 1.00 14.92 148L 289• ATOM 169 CA LYS E 19 11.442 55.722 46.104 1.00 21.90 148L 290• ATOM 170 C LYS E 19 12.264 54.632 45.403 1.00 25.84 148L 291• ATOM 171 O LYS E 19 12.991 53.828 46.033 1.00 21.46 148L 292• ATOM 172 CB LYS E 19 12.476 56.728 46.605 1.00 15.90 148L 293• ATOM 173 CG LYS E 19 12.125 58.188 46.368 1.00 32.39 148L 294• ATOM 174 CD LYS E 19 13.330 59.111 46.487 1.00 26.80 148L 295• ATOM 175 CE LYS E 19 12.998 60.534 46.082 1.00 37.21 148L 296• ATOM 176 NZ LYS E 19 11.547 60.666 45.913 1.00 34.74 148L 297• ATOM 177 N ASP E 20 12.174 54.603 44.087 1.00 20.32 148L 298• ATOM 178 CA ASP E 20 12.942 53.636 43.319 1.00 15.70 148L 299• ATOM 179 C ASP E 20 14.352 54.144 43.085 1.00 19.43 148L 300• ATOM 180 O ASP E 20 14.716 55.177 43.621 1.00 19.11 148L 301• ATOM 181 CB ASP E 20 12.280 53.224 42.010 1.00 16.77 148L 302• ATOM 182 CG ASP E 20 11.928 54.366 41.098 1.00 11.00 148L 303• ATOM 183 OD1 ASP E 20 12.743 55.382 41.202 1.00 11.25 148L 304• ATOM 184 OD2 ASP E 20 11.062 54.255 40.277 1.00 13.27 148L 305• ATOM 185 N THR E 21 15.162 53.441 42.293 1.00 16.50 148L 306• ATOM 186 CA THR E 21 16.513 53.927 42.081 1.00 12.27 148L 307• ATOM 187 C THR E 21 16.568 55.186 41.250 1.00 18.64 148L 308• ATOM 188 O THR E 21 17.640 55.767 41.203 1.00 20.37 148L 309• ATOM 189 CB THR E 21 17.545 52.871 41.609 1.00 9.81 148L 310• ATOM 190 OG1 THR E 21 16.916 52.203 40.545 1.00 17.78 148L 311• ATOM 191 CG2 THR E 21 17.792 51.835 42.732 1.00 15.04 148L 312• ATOM 192 N GLU E 22 15.442 55.617 40.645 1.00 19.02 148L 313• ATOM 193 CA GLU E 22 15.365 56.822 39.785 1.00 7.47 148L 314• ATOM 194 C GLU E 22 14.757 57.999 40.533 1.00 18.71 148L 315• ATOM 195 O GLU E 22 14.619 59.086 40.002 1.00 17.10 148L 316• ATOM 196 CB GLU E 22 14.516 56.547 38.519 1.00 11.20 148L 317• ATOM 197 CG GLU E 22 15.234 55.577 37.546 1.00 9.35 148L 318• ATOM 198 CD GLU E 22 16.364 56.297 36.857 1.00 16.73 148L 319• ATOM 199 OE1 GLU E 22 16.214 57.351 36.294 1.00 22.92 148L 320• ATOM 200 OE2 GLU E 22 17.539 55.743 36.957 1.00 20.38 148L 321• ATOM 201 N GLY E 23 14.344 57.759 41.773 1.00 15.68 148L 322• ATOM 202 CA GLY E 23 13.741 58.789 42.595 1.00 7.12 148L 323• ATOM 203 C GLY E 23 12.220 58.800 42.493 1.00 12.85 148L 324• ATOM 204 O GLY E 23 11.565 59.686 43.053 1.00 14.48 148L 325• ATOM 205 N TYR E 24 11.623 57.830 41.779 1.00 13.45 148L 326• ATOM 206 CA TYR E 24 10.173 57.848 41.648 1.00 9.90 148L 327• ATOM 207 C TYR E 24 9.558 57.106 42.779 1.00 12.86 148L 328• ATOM 208 O TYR E 24 10.220 56.265 43.378 1.00 14.04 148L 329• ATOM 209 CB TYR E 24 9.651 57.241 40.348 1.00 11.73 148L 330• ATOM 210 CG TYR E 24 10.365 57.857 39.186 1.00 12.48 148L 331• ATOM 211 CD1 TYR E 24 10.580 59.238 39.122 1.00 18.33 148L 332• ATOM 212 CD2 TYR E 24 10.878 57.064 38.160 1.00 16.55 148L 333• ATOM 213 CE1 TYR E 24 11.277 59.839 38.072 1.00 20.21 148L 334• ATOM 214 CE2 TYR E 24 11.524 57.652 37.076 1.00 13.40 148L 335• ATOM 215 CZ TYR E 24 11.720 59.034 37.021 1.00 17.95 148L 336• ATOM 216 OH TYR E 24 12.381 59.614 35.947 1.00 20.53 148L 337• ATOM 217 N TYR E 25 8.313 57.427 43.012 1.00 15.75 148L 338• ATOM 218 CA TYR E 25 7.617 56.847 44.133 1.00 14.13 148L 339• ATOM 219 C TYR E 25 6.810 55.645 43.753 1.00 9.90 148L 340• ATOM 220 O TYR E 25 5.944 55.792 42.908 1.00 12.47 148L 341• ATOM 221 CB TYR E 25 6.597 57.875 44.620 1.00 14.51 148L 342• ATOM 222 CG TYR E 25 7.245 58.989 45.419 1.00 16.40 148L 343• ATOM 223 CD1 TYR E 25 7.886 58.703 46.624 1.00 18.82 148L 344• ATOM 224 CD2 TYR E 25 7.224 60.291 44.942 1.00 7.98 148L 345• ATOM 225 CE1 TYR E 25 8.477 59.718 47.374 1.00 18.32 148L 346• ATOM 226 CE2 TYR E 25 7.823 61.315 45.671 1.00 20.54 148L 347• ATOM 227 CZ TYR E 25 8.405 61.033 46.907 1.00 11.85 148L 348• ATOM 228 OH TYR E 25 8.993 62.058 47.624 1.00 25.18 148L 349• ATOM 229 N GLU E 26 7.061 54.531 44.442 1.00 9.15 148L 350• ATOM 230 CA GLU E 26 6.325 53.316 44.216 1.00 7.88 148L 351• ATOM 231 C GLU E 26 5.780 52.740 45.547 1.00 13.17 148L 352• ATOM 232 O GLU E 26 6.098 53.210 46.620 1.00 15.41 148L 353• ATOM 233 CB GLU E 26 7.266 52.300 43.510 1.00 13.70 148L 354• ATOM 234 CG GLU E 26 8.021 52.762 42.229 1.00 8.84 148L 355• ATOM 235 CD GLU E 26 8.772 51.586 41.624 1.00 7.16 148L 356• ATOM 236 OE1 GLU E 26 9.025 50.643 42.487 1.00 12.32 148L 357• ATOM 237 OE2 GLU E 26 9.068 51.462 40.456 1.00 11.03 148L 358• ATOM 238 N ILE E 27 4.926 51.712 45.514 1.00 11.03 148L 359• ATOM 239 CA ILE E 27 4.423 51.113 46.739 1.00 13.90 148L 360• ATOM 240 C ILE E 27 4.142 49.674 46.419 1.00 18.23 148L 361• ATOM 241 O ILE E 27 4.170 49.344 45.227 1.00 15.82 148L 362• ATOM 242 CB ILE E 27 3.256 51.809 47.400 1.00 13.19 148L 363• ATOM 243 CG1 ILE E 27 3.152 51.395 48.878 1.00 15.89 148L 364• ATOM 244 CG2 ILE E 27 1.952 51.598 46.634 1.00 7.66 148L 365• ATOM 245 CD1 ILE E 27 1.891 52.009 49.478 1.00 9.44 148L 366• ATOM 246 N GLY E 28 3.940 48.867 47.445 1.00 14.37 148L 367• ATOM 247 CA GLY E 28 3.660 47.448 47.283 1.00 10.43 148L 368• ATOM 248 C GLY E 28 4.702 46.673 46.481 1.00 12.46 148L 369• ATOM 249 O GLY E 28 5.923 46.651 46.743 1.00 14.78 148L 370• ATOM 250 N ILE E 29 4.227 46.010 45.436 1.00 11.22 148L 371• ATOM 251 CA ILE E 29 5.116 45.263 44.584 1.00 9.51 148L 372• ATOM 252 C ILE E 29 5.346 45.981 43.268 1.00 13.04 148L 373• ATOM 253 O ILE E 29 4.728 45.636 42.258 1.00 11.44 148L 374• ATOM 254 CB ILE E 29 4.600 43.855 44.297 1.00 11.26 148L 375• ATOM 255 CG1 ILE E 29 4.416 43.114 45.635 1.00 18.75 148L 376• ATOM 256 CG2 ILE E 29 5.636 43.106 43.435 1.00 6.16 148L 377• ATOM 257 CD1 ILE E 29 3.304 42.082 45.581 1.00 16.35 148L 378• ATOM 258 N GLY E 30 6.220 46.988 43.296 1.00 12.52 148L 379• ATOM 259 CA GLY E 30 6.528 47.771 42.096 1.00 8.87 148L 380• ATOM 260 C GLY E 30 5.344 48.563 41.571 1.00 11.87 148L 381• ATOM 261 O GLY E 30 5.282 48.838 40.368 1.00 11.53 148L 382• ATOM 262 N HIS E 31 4.373 48.967 42.405 1.00 3.15 148L 383• ATOM 263 CA HIS E 31 3.284 49.717 41.795 1.00 6.74 148L 384• ATOM 264 C HIS E 31 3.693 51.170 41.720 1.00 11.35 148L 385• ATOM 265 O HIS E 31 3.886 51.771 42.789 1.00 8.65 148L 386• ATOM 266 CB HIS E 31 1.987 49.657 42.611 1.00 6.94 148L 387• ATOM 267 CG HIS E 31 0.894 50.507 42.043 1.00 11.14 148L 388• ATOM 268 ND1 HIS E 31 0.109 50.039 40.984 1.00 7.09 148L 389• ATOM 269 CD2 HIS E 31 0.465 51.754 42.366 1.00 8.33 148L 390• ATOM 270 CE1 HIS E 31 -0.784 50.986 40.688 1.00 8.37 148L 391• ATOM 271 NE2 HIS E 31 -0.585 52.049 41.479 1.00 8.77 148L 392• ATOM 272 N LEU E 32 3.825 51.711 40.505 1.00 10.76 148L 393• ATOM 273 CA LEU E 32 4.211 53.113 40.285 1.00 10.67 148L 394• ATOM 274 C LEU E 32 3.114 54.079 40.701 1.00 12.54 148L 395• ATOM 275 O LEU E 32 1.988 53.953 40.248 1.00 14.96 148L 396• ATOM 276 CB LEU E 32 4.575 53.444 38.800 1.00 9.87 148L 397• ATOM 277 CG LEU E 32 5.062 54.883 38.521 1.00 4.07 148L 398• ATOM 278 CD1 LEU E 32 6.268 55.226 39.368 1.00 5.30 148L 399• ATOM 279 CD2 LEU E 32 5.424 55.000 37.025 1.00 7.71 148L 400• ATOM 280 N LEU E 33 3.460 55.039 41.554 1.00 10.11 148L 401• ATOM 281 CA LEU E 33 2.504 56.041 41.983 1.00 12.98 148L 402• ATOM 282 C LEU E 33 2.590 57.326 41.194 1.00 8.10 148L 403• ATOM 283 O LEU E 33 1.571 57.842 40.723 1.00 15.70 148L 404• ATOM 284 CB LEU E 33 2.494 56.340 43.504 1.00 10.10 148L 405• ATOM 285 CG LEU E 33 2.209 55.107 44.338 1.00 11.45 148L 406• ATOM 286 CD1 LEU E 33 2.488 55.448 45.801 1.00 6.66 148L 407• ATOM 287 CD2 LEU E 33 0.736 54.695 44.146 1.00 16.47 148L 408• ATOM 288 N THR E 34 3.781 57.888 41.145 1.00 15.15 148L 409• ATOM 289 CA THR E 34 3.954 59.149 40.450 1.00 18.08 148L 410• ATOM 290 C THR E 34 5.444 59.406 40.192 1.00 19.21 148L 411• ATOM 291 O THR E 34 6.291 58.958 40.952 1.00 18.65 148L 412• ATOM 292 CB THR E 34 3.402 60.328 41.293 1.00 11.72 148L 413• ATOM 293 OG1 THR E 34 3.577 61.502 40.493 1.00 19.69 148L 414• ATOM 294 CG2 THR E 34 4.260 60.396 42.571 1.00 9.66 148L 415• ATOM 295 N LYS E 35 5.773 60.154 39.139 1.00 21.81 148L 416• ATOM 296 CA LYS E 35 7.178 60.441 38.856 1.00 23.26 148L 417• ATOM 297 C LYS E 35 7.509 61.858 39.398 1.00 29.92 148L 418• ATOM 298 O LYS E 35 8.635 62.321 39.486 1.00 28.66 148L 419• ATOM 299 CB LYS E 35 7.506 60.245 37.361 1.00 27.18 148L 420• ATOM 300 CG LYS E 35 7.426 58.816 36.827 1.00 20.31 148L 421• ATOM 301 CD LYS E 35 8.526 58.454 35.823 1.00 22.12 148L 422• ATOM 302 CE LYS E 35 8.033 58.242 34.404 1.00 35.16 148L 423• ATOM 303 NZ LYS E 35 9.113 58.191 33.397 1.00 38.09 148L 424• ATOM 304 N SER E 36 6.461 62.561 39.799 1.00 23.02 148L 425• ATOM 305 CA SER E 36 6.596 63.887 40.381 1.00 25.74 148L 426• ATOM 306 C SER E 36 7.317 63.787 41.734 1.00 21.05 148L 427• ATOM 307 O SER E 36 7.151 62.841 42.510 1.00 31.02 148L 428• ATOM 308 CB SER E 36 5.238 64.585 40.463 1.00 35.08 148L 429• ATOM 309 OG SER E 36 4.953 64.825 41.831 1.00 41.85 148L 430• ATOM 310 N PRO E 37 8.182 64.739 42.055 1.00 22.81 148L 431• ATOM 311 CA PRO E 37 8.951 64.671 43.304 1.00 23.02 148L 432• ATOM 312 C PRO E 37 8.200 64.840 44.643 1.00 17.38 148L 433• ATOM 313 O PRO E 37 8.701 64.545 45.763 1.00 22.39 148L 434• ATOM 314 CB PRO E 37 10.065 65.695 43.147 1.00 22.37 148L 435• ATOM 315 CG PRO E 37 9.594 66.645 42.059 1.00 19.30 148L 436• ATOM 316 CD PRO E 37 8.496 65.952 41.264 1.00 14.84 148L 437• ATOM 317 N SER E 38 6.973 65.288 44.552 1.00 20.10 148L 438• ATOM 318 CA SER E 38 6.228 65.469 45.781 1.00 22.05 148L 439• ATOM 319 C SER E 38 5.616 64.223 46.410 1.00 24.24 148L 440• ATOM 320 O SER E 38 4.748 63.590 45.831 1.00 33.20 148L 441• ATOM 321 CB SER E 38 5.055 66.396 45.542 1.00 35.43 148L 442• ATOM 322 OG SER E 38 4.167 66.302 46.653 1.00 24.61 148L 443• ATOM 323 N LEU E 39 5.998 63.907 47.622 1.00 23.25 148L 444• ATOM 324 CA LEU E 39 5.432 62.794 48.349 1.00 26.92 148L 445• ATOM 325 C LEU E 39 3.906 62.958 48.503 1.00 27.63 148L 446• ATOM 326 O LEU E 39 3.145 62.000 48.563 1.00 23.39 148L 447• ATOM 327 CB LEU E 39 6.194 62.736 49.684 1.00 25.31 148L 448• ATOM 328 CG LEU E 39 5.647 61.712 50.652 1.00 29.31 148L 449• ATOM 329 CD1 LEU E 39 5.681 60.349 49.975 1.00 20.41 148L 450• ATOM 330 CD2 LEU E 39 6.519 61.738 51.895 1.00 20.71 148L 451• ATOM 331 N ASN E 40 3.395 64.192 48.526 1.00 28.08 148L 452• ATOM 332 CA ASN E 40 1.958 64.351 48.635 1.00 17.47 148L 453• ATOM 333 C ASN E 40 1.196 63.964 47.387 1.00 25.49 148L 454• ATOM 334 O ASN E 40 0.085 63.453 47.484 1.00 23.90 148L 455• ATOM 335 CB ASN E 40 1.508 65.714 49.108 1.00 27.36 148L 456• ATOM 336 CG ASN E 40 1.875 66.044 50.526 1.00 43.25 148L 457• ATOM 337 OD1 ASN E 40 2.028 65.185 51.412 1.00 35.70 148L 458• ATOM 338 ND2 ASN E 40 1.986 67.338 50.746 1.00 44.43 148L 459• ATOM 339 N ALA E 41 1.751 64.195 46.196 1.00 25.38 148L 460• ATOM 340 CA ALA E 41 1.007 63.785 45.002 1.00 27.34 148L 461• ATOM 341 C ALA E 41 0.942 62.256 44.973 1.00 13.41 148L 462• ATOM 342 O ALA E 41 -0.006 61.662 44.473 1.00 14.79 148L 463• ATOM 343 CB ALA E 41 1.699 64.237 43.744 1.00 23.81 148L 464• ATOM 344 N ALA E 42 2.006 61.669 45.530 1.00 19.57 148L 465• ATOM 345 CA ALA E 42 2.097 60.225 45.619 1.00 24.79 148L 466• ATOM 346 C ALA E 42 0.989 59.726 46.544 1.00 21.69 148L 467• ATOM 347 O ALA E 42 0.285 58.780 46.205 1.00 20.93 148L 468• ATOM 348 CB ALA E 42 3.472 59.809 46.123 1.00 20.22 148L 469• ATOM 349 N LYS E 43 0.846 60.337 47.745 1.00 25.55 148L 470• ATOM 350 CA LYS E 43 -0.213 59.929 48.674 1.00 15.88 148L 471• ATOM 351 C LYS E 43 -1.547 60.070 47.970 1.00 18.39 148L 472• ATOM 352 O LYS E 43 -2.437 59.245 48.062 1.00 18.22 148L 473• ATOM 353 CB LYS E 43 -0.310 60.843 49.857 1.00 15.92 148L 474• ATOM 354 CG LYS E 43 0.963 60.804 50.657 1.00 26.07 148L 475• ATOM 355 CD LYS E 43 0.634 61.116 52.093 1.00 30.75 148L 476• ATOM 356 CE LYS E 43 1.786 60.758 53.004 1.00 34.67 148L 477• ATOM 357 NZ LYS E 43 1.686 61.456 54.294 1.00 31.58 148L 478• ATOM 358 N SER E 44 -1.694 61.147 47.218 1.00 19.70 148L 479• ATOM 359 CA SER E 44 -2.935 61.324 46.496 1.00 23.31 148L 480• ATOM 360 C SER E 44 -3.220 60.237 45.478 1.00 32.83 148L 481• ATOM 361 O SER E 44 -4.353 59.775 45.388 1.00 29.69 148L 482• ATOM 362 CB SER E 44 -3.029 62.706 45.899 1.00 30.71 148L 483• ATOM 363 OG SER E 44 -4.332 63.187 46.172 1.00 39.74 148L 484• ATOM 364 N GLU E 45 -2.199 59.838 44.701 1.00 30.74 148L 485• ATOM 365 CA GLU E 45 -2.380 58.787 43.697 1.00 28.05 148L 486• ATOM 366 C GLU E 45 -2.785 57.537 44.421 1.00 17.35 148L 487• ATOM 367 O GLU E 45 -3.580 56.723 43.944 1.00 23.37 148L 488• ATOM 368 CB GLU E 45 -1.106 58.404 42.894 1.00 24.43 148L 489• ATOM 369 CG GLU E 45 -0.698 59.543 41.953 1.00 20.73 148L 490• ATOM 370 CD GLU E 45 -1.920 60.127 41.313 1.00 35.23 148L 491• ATOM 371 OE1 GLU E 45 -2.668 59.506 40.582 1.00 30.08 148L 492• ATOM 372 OE2 GLU E 45 -2.159 61.344 41.693 1.00 40.29 148L 493• ATOM 373 N LEU E 46 -2.155 57.375 45.561 1.00 23.88 148L 494• ATOM 374 CA LEU E 46 -2.412 56.207 46.368 1.00 19.20 148L 495• ATOM 375 C LEU E 46 -3.888 56.100 46.803 1.00 23.87 148L 496• ATOM 376 O LEU E 46 -4.571 55.138 46.488 1.00 23.96 148L 497• ATOM 377 CB LEU E 46 -1.352 56.132 47.494 1.00 21.62 148L 498• ATOM 378 CG LEU E 46 -1.472 54.888 48.382 1.00 14.80 148L 499• ATOM 379 CD1 LEU E 46 -1.367 53.609 47.550 1.00 16.67 148L 500• ATOM 380 CD2 LEU E 46 -0.393 54.881 49.450 1.00 18.65 148L 501• ATOM 381 N ASP E 47 -4.421 57.101 47.497 1.00 31.73 148L 502• ATOM 382 CA ASP E 47 -5.809 57.038 47.936 1.00 27.08 148L 503• ATOM 383 C ASP E 47 -6.761 56.919 46.813 1.00 22.21 148L 504• ATOM 384 O ASP E 47 -7.902 56.566 47.006 1.00 28.26 148L 505• ATOM 385 CB ASP E 47 -6.290 58.285 48.619 1.00 16.50 148L 506• ATOM 386 CG ASP E 47 -5.473 58.556 49.831 1.00 25.57 148L 507• ATOM 387 OD1 ASP E 47 -4.755 57.736 50.381 1.00 19.21 148L 508• ATOM 388 OD2 ASP E 47 -5.556 59.812 50.169 1.00 25.55 148L 509• ATOM 389 N LYS E 48 -6.331 57.239 45.634 1.00 24.92 148L 510• ATOM 390 CA LYS E 48 -7.294 57.094 44.574 1.00 15.30 148L 511• ATOM 391 C LYS E 48 -7.276 55.643 44.112 1.00 29.42 148L 512• ATOM 392 O LYS E 48 -8.287 55.084 43.754 1.00 36.81 148L 513• ATOM 393 CB LYS E 48 -7.016 58.035 43.421 1.00 33.69 148L 514• ATOM 394 CG LYS E 48 -7.495 59.444 43.712 1.00 37.80 148L 515• ATOM 395 CD LYS E 48 -7.015 60.421 42.661 1.00 34.76 148L 516• ATOM 396 CE LYS E 48 -5.564 60.164 42.256 1.00 47.97 148L 517• ATOM 397 NZ LYS E 48 -5.007 61.154 41.305 1.00 38.30 148L 518• ATOM 398 N ALA E 49 -6.120 55.003 44.142 1.00 26.30 148L 519• ATOM 399 CA ALA E 49 -6.042 53.622 43.732 1.00 24.22 148L 520• ATOM 400 C ALA E 49 -6.784 52.703 44.684 1.00 32.51 148L 521• ATOM 401 O ALA E 49 -7.488 51.785 44.259 1.00 38.82 148L 522• ATOM 402 CB ALA E 49 -4.597 53.147 43.667 1.00 28.14 148L 523• ATOM 403 N ILE E 50 -6.573 52.952 45.965 1.00 29.19 148L 524• ATOM 404 CA ILE E 50 -7.140 52.173 47.045 1.00 18.70 148L 525• ATOM 405 C ILE E 50 -8.596 52.492 47.277 1.00 25.25 148L 526• ATOM 406 O ILE E 50 -9.445 51.623 47.410 1.00 35.48 148L 527• ATOM 407 CB ILE E 50 -6.368 52.463 48.329 1.00 33.62 148L 528• ATOM 408 CG1 ILE E 50 -4.962 51.889 48.206 1.00 24.03 148L 529• ATOM 409 CG2 ILE E 50 -7.084 51.908 49.552 1.00 25.86 148L 530• ATOM 410 CD1 ILE E 50 -4.927 50.647 47.332 1.00 26.52 148L 531• ATOM 411 N GLY E 51 -8.906 53.759 47.362 1.00 25.26 148L 532• ATOM 412 CA GLY E 51 -10.280 54.140 47.579 1.00 29.09 148L 533• ATOM 413 C GLY E 51 -10.492 54.489 49.017 1.00 40.95 148L 534• ATOM 414 O GLY E 51 -11.598 54.429 49.533 1.00 39.23 148L 535• ATOM 415 N ARG E 52 -9.395 54.868 49.631 1.00 31.87 148L 536• ATOM 416 CA ARG E 52 -9.434 55.237 51.007 1.00 34.60 148L 537• ATOM 417 C ARG E 52 -8.312 56.186 51.388 1.00 31.29 148L 538• ATOM 418 O ARG E 52 -7.382 56.501 50.634 1.00 25.93 148L 539• ATOM 419 CB ARG E 52 -9.483 53.964 51.850 1.00 19.71 148L 540• ATOM 420 CG ARG E 52 -8.147 53.387 52.283 1.00 26.44 148L 541• ATOM 421 CD ARG E 52 -8.300 51.991 52.895 1.00 21.88 148L 542• ATOM 422 NE ARG E 52 -7.046 51.254 53.066 1.00 20.57 148L 543• ATOM 423 CZ ARG E 52 -6.093 51.622 53.904 1.00 19.52 148L 544• ATOM 424 NH1 ARG E 52 -6.304 52.701 54.661 1.00 20.34 148L 545• ATOM 425 NH2 ARG E 52 -4.952 50.907 53.994 1.00 20.22 148L 546• ATOM 426 N ASN E 53 -8.395 56.642 52.613 1.00 25.59 148L 547• ATOM 427 CA ASN E 53 -7.391 57.532 53.126 1.00 34.28 148L 548• ATOM 428 C ASN E 53 -6.326 56.582 53.619 1.00 27.26 148L 549• ATOM 429 O ASN E 53 -6.609 55.809 54.531 1.00 34.07 148L 550• ATOM 430 CB ASN E 53 -7.996 58.349 54.284 1.00 42.41 148L 551• ATOM 431 CG ASN E 53 -7.544 59.793 54.430 1.00 41.36 148L 552• ATOM 432 OD1 ASN E 53 -6.356 60.111 54.245 1.00 36.02 148L 553• ATOM 433 ND2 ASN E 53 -8.502 60.647 54.841 1.00 32.38 148L 554• ATOM 434 N THR E 54 -5.123 56.612 53.038 1.00 21.31 148L 555• ATOM 435 CA THR E 54 -4.088 55.655 53.418 1.00 21.88 148L 556• ATOM 436 C THR E 54 -2.919 56.211 54.173 1.00 22.27 148L 557• ATOM 437 O THR E 54 -2.190 55.451 54.822 1.00 29.44 148L 558• ATOM 438 CB THR E 54 -3.487 54.939 52.160 1.00 19.20 148L 559• ATOM 439 OG1 THR E 54 -2.789 55.867 51.361 1.00 18.75 148L 560• ATOM 440 CG2 THR E 54 -4.568 54.330 51.268 1.00 19.08 148L 561• ATOM 441 N ASN E 55 -2.719 57.508 54.025 1.00 30.50 148L 562• ATOM 442 CA ASN E 55 -1.589 58.155 54.655 1.00 20.32 148L 563• ATOM 443 C ASN E 55 -0.271 57.537 54.200 1.00 24.33 148L 564• ATOM 444 O ASN E 55 0.745 57.587 54.897 1.00 26.24 148L 565• ATOM 445 CB ASN E 55 -1.660 58.392 56.187 1.00 33.09 148L 566• ATOM 446 CG ASN E 55 -1.112 59.766 56.486 1.00 44.26 148L 567• ATOM 447 OD1 ASN E 55 -1.806 60.775 56.279 1.00 40.50 148L 568• ATOM 448 ND2 ASN E 55 0.170 59.806 56.826 1.00 39.01 148L 569• ATOM 449 N GLY E 56 -0.326 56.938 53.012 1.00 23.81 148L 570• ATOM 450 CA GLY E 56 0.829 56.313 52.427 1.00 21.56 148L 571• ATOM 451 C GLY E 56 1.148 54.944 52.993 1.00 17.97 148L 572• ATOM 452 O GLY E 56 2.301 54.551 52.941 1.00 17.04 148L 573• ATOM 453 N VAL E 57 0.154 54.222 53.504 1.00 16.83 148L 574• ATOM 454 CA VAL E 57 0.399 52.881 54.044 1.00 14.46 148L 575• ATOM 455 C VAL E 57 -0.749 51.965 53.630 1.00 15.27 148L 576• ATOM 456 O VAL E 57 -1.919 52.359 53.685 1.00 24.71 148L 577• ATOM 457 CB VAL E 57 0.616 52.776 55.555 1.00 18.14 148L 578• ATOM 458 CG1 VAL E 57 1.101 51.355 55.847 1.00 21.08 148L 579• ATOM 459 CG2 VAL E 57 1.714 53.713 56.036 1.00 20.65 148L 580• ATOM 460 N ILE E 58 -0.435 50.756 53.156 1.00 18.26 148L 581• ATOM 461 CA ILE E 58 -1.504 49.846 52.755 1.00 16.46 148L 582• ATOM 462 C ILE E 58 -1.355 48.492 53.393 1.00 14.09 148L 583• ATOM 463 O ILE E 58 -0.278 48.155 53.905 1.00 19.46 148L 584• ATOM 464 CB ILE E 58 -1.613 49.671 51.242 1.00 16.45 148L 585• ATOM 465 CG1 ILE E 58 -0.219 49.257 50.707 1.00 15.98 148L 586• ATOM 466 CG2 ILE E 58 -2.047 51.050 50.736 1.00 16.68 148L 587• ATOM 467 CD1 ILE E 58 -0.191 48.626 49.312 1.00 11.03 148L 588• ATOM 468 N THR E 59 -2.457 47.750 53.310 1.00 10.64 148L 589• ATOM 469 CA THR E 59 -2.498 46.390 53.834 1.00 20.30 148L 590• ATOM 470 C THR E 59 -1.780 45.463 52.854 1.00 13.60 148L 591• ATOM 471 O THR E 59 -1.544 45.771 51.717 1.00 14.05 148L 592• ATOM 472 CB THR E 59 -3.943 45.876 54.016 1.00 14.85 148L 593• ATOM 473 OG1 THR E 59 -4.625 45.877 52.780 1.00 17.69 148L 594• ATOM 474 CG2 THR E 59 -4.758 46.748 54.967 1.00 16.01 148L 595• ATOM 475 N LYS E 60 -1.400 44.305 53.294 1.00 14.18 148L 596• ATOM 476 CA LYS E 60 -0.726 43.429 52.388 1.00 25.11 148L 597• ATOM 477 C LYS E 60 -1.730 42.981 51.355 1.00 20.67 148L 598• ATOM 478 O LYS E 60 -1.496 42.773 50.175 1.00 25.62 148L 599• ATOM 479 CB LYS E 60 -0.217 42.280 53.218 1.00 23.37 148L 600• ATOM 480 CG LYS E 60 0.130 41.093 52.356 1.00 37.52 148L 601• ATOM 481 CD LYS E 60 1.275 40.261 52.927 1.00 27.92 148L 602• ATOM 482 CE LYS E 60 1.240 38.859 52.334 1.00 53.09 148L 603• ATOM 483 NZ LYS E 60 2.561 38.241 52.109 1.00 45.87 148L 604• ATOM 484 N ASP E 61 -2.933 42.861 51.817 1.00 25.37 148L 605• ATOM 485 CA ASP E 61 -3.941 42.423 50.904 1.00 19.75 148L 606• ATOM 486 C ASP E 61 -4.192 43.431 49.812 1.00 23.15 148L 607• ATOM 487 O ASP E 61 -4.566 43.091 48.680 1.00 21.01 148L 608• ATOM 488 CB ASP E 61 -5.261 42.190 51.639 1.00 35.53 148L 609• ATOM 489 CG ASP E 61 -5.396 40.765 52.085 1.00 52.85 148L 610• ATOM 490 OD1 ASP E 61 -4.583 39.897 51.827 1.00 41.40 148L 611• ATOM 491 OD2 ASP E 61 -6.473 40.575 52.807 1.00 52.99 148L 612• ATOM 492 N GLU E 62 -4.070 44.689 50.184 1.00 18.28 148L 613• ATOM 493 CA GLU E 62 -4.279 45.690 49.195 1.00 20.87 148L 614• ATOM 494 C GLU E 62 -3.135 45.623 48.229 1.00 14.73 148L 615• ATOM 495 O GLU E 62 -3.431 45.899 47.080 1.00 14.04 148L 616• ATOM 496 CB GLU E 62 -4.280 47.062 49.819 1.00 12.59 148L 617• ATOM 497 CG GLU E 62 -5.654 47.283 50.466 1.00 15.34 148L 618• ATOM 498 CD GLU E 62 -5.510 48.365 51.460 1.00 22.34 148L 619• ATOM 499 OE1 GLU E 62 -4.390 48.584 51.919 1.00 20.05 148L 620• ATOM 500 OE2 GLU E 62 -6.648 49.010 51.677 1.00 12.88 148L 621• ATOM 501 N ALA E 63 -1.900 45.312 48.704 1.00 13.28 148L 622• ATOM 502 CA ALA E 63 -0.733 45.185 47.865 1.00 13.58 148L 623• ATOM 503 C ALA E 63 -0.910 44.096 46.795 1.00 14.80 148L 624• ATOM 504 O ALA E 63 -0.628 44.280 45.602 1.00 13.42 148L 625• ATOM 505 CB ALA E 63 0.546 44.909 48.627 1.00 10.30 148L 626• ATOM 506 N GLU E 64 -1.400 42.960 47.252 1.00 16.06 148L 627• ATOM 507 CA GLU E 64 -1.627 41.790 46.406 1.00 12.21 148L 628• ATOM 508 C GLU E 64 -2.569 42.108 45.289 1.00 19.57 148L 629• ATOM 509 O GLU E 64 -2.448 41.727 44.136 1.00 17.10 148L 630• ATOM 510 CB GLU E 64 -2.202 40.640 47.238 1.00 18.79 148L 631• ATOM 511 CG GLU E 64 -1.156 40.003 48.185 1.00 42.75 148L 632• ATOM 512 CD GLU E 64 0.071 39.482 47.495 1.00 52.66 148L 633• ATOM 513 OE1 GLU E 64 -0.145 39.236 46.215 1.00 41.93 148L 634• ATOM 514 OE2 GLU E 64 1.133 39.291 48.077 1.00 38.54 148L 635• ATOM 515 N LYS E 65 -3.555 42.831 45.699 1.00 13.82 148L 636• ATOM 516 CA LYS E 65 -4.570 43.259 44.774 1.00 17.95 148L 637• ATOM 517 C LYS E 65 -4.020 44.108 43.638 1.00 15.52 148L 638• ATOM 518 O LYS E 65 -4.366 43.981 42.465 1.00 15.70 148L 639• ATOM 519 CB LYS E 65 -5.583 44.123 45.528 1.00 19.77 148L 640• ATOM 520 CG LYS E 65 -6.905 44.255 44.780 1.00 22.43 148L 641• ATOM 521 CD LYS E 65 -7.101 43.087 43.799 1.00 37.27 148L 642• ATOM 522 CE LYS E 65 -7.779 43.396 42.454 1.00 38.68 148L 643• ATOM 523 NZ LYS E 65 -7.050 42.821 41.308 1.00 42.81 148L 644• ATOM 524 N LEU E 66 -3.214 45.080 44.057 1.00 16.82 148L 645• ATOM 525 CA LEU E 66 -2.671 45.981 43.103 1.00 14.66 148L 646• ATOM 526 C LEU E 66 -1.806 45.169 42.149 1.00 6.79 148L 647• ATOM 527 O LEU E 66 -1.815 45.356 40.922 1.00 13.91 148L 648• ATOM 528 CB LEU E 66 -1.867 47.063 43.876 1.00 12.95 148L 649• ATOM 529 CG LEU E 66 -2.722 48.221 44.359 1.00 12.31 148L 650• ATOM 530 CD1 LEU E 66 -2.017 49.153 45.358 1.00 16.93 148L 651• ATOM 531 CD2 LEU E 66 -3.285 49.037 43.211 1.00 16.42 148L 652• ATOM 532 N PHE E 67 -0.982 44.308 42.749 1.00 10.41 148L 653• ATOM 533 CA PHE E 67 -0.104 43.518 41.954 1.00 8.88 148L 654• ATOM 534 C PHE E 67 -0.821 42.755 40.853 1.00 11.90 148L 655• ATOM 535 O PHE E 67 -0.381 42.717 39.723 1.00 9.33 148L 656• ATOM 536 CB PHE E 67 0.626 42.594 42.912 1.00 8.80 148L 657• ATOM 537 CG PHE E 67 1.632 41.738 42.262 1.00 11.87 148L 658• ATOM 538 CD1 PHE E 67 2.668 42.261 41.485 1.00 13.34 148L 659• ATOM 539 CD2 PHE E 67 1.615 40.356 42.493 1.00 14.19 148L 660• ATOM 540 CE1 PHE E 67 3.661 41.471 40.908 1.00 13.62 148L 661• ATOM 541 CE2 PHE E 67 2.617 39.563 41.934 1.00 12.16 148L 662• ATOM 542 CZ PHE E 67 3.610 40.099 41.120 1.00 15.37 148L 663• ATOM 543 N ASN E 68 -1.922 42.089 41.207 1.00 15.02 148L 664• ATOM 544 CA ASN E 68 -2.746 41.337 40.250 1.00 13.33 148L 665• ATOM 545 C ASN E 68 -3.218 42.234 39.111 1.00 11.06 148L 666• ATOM 546 O ASN E 68 -3.094 41.927 37.896 1.00 11.19 148L 667• ATOM 547 CB ASN E 68 -4.010 40.723 40.905 1.00 14.83 148L 668• ATOM 548 CG ASN E 68 -3.762 39.418 41.579 1.00 17.75 148L 669• ATOM 549 OD1 ASN E 68 -2.676 38.846 41.440 1.00 17.17 148L 670• ATOM 550 ND2 ASN E 68 -4.731 39.000 42.393 1.00 22.50 148L 671• ATOM 551 N GLN E 69 -3.785 43.388 39.516 1.00 14.11 148L 672• ATOM 552 CA GLN E 69 -4.233 44.278 38.461 1.00 9.12 148L 673• ATOM 553 C GLN E 69 -3.102 44.728 37.538 1.00 9.29 148L 674• ATOM 554 O GLN E 69 -3.260 44.896 36.308 1.00 7.38 148L 675• ATOM 555 CB GLN E 69 -4.879 45.509 39.083 1.00 13.94 148L 676• ATOM 556 CG GLN E 69 -5.982 45.064 40.037 1.00 22.04 148L 677• ATOM 557 CD GLN E 69 -6.742 46.236 40.602 1.00 27.45 148L 678• ATOM 558 OE1 GLN E 69 -7.954 46.168 40.890 1.00 39.79 148L 679• ATOM 559 NE2 GLN E 69 -6.027 47.327 40.752 1.00 26.75 148L 680• ATOM 560 N ASP E 70 -1.918 44.897 38.149 1.00 11.23 148L 681• ATOM 561 CA ASP E 70 -0.763 45.337 37.380 1.00 9.51 148L 682• ATOM 562 C ASP E 70 -0.237 44.284 36.422 1.00 4.37 148L 683• ATOM 563 O ASP E 70 0.151 44.592 35.283 1.00 7.09 148L 684• ATOM 564 CB ASP E 70 0.374 45.879 38.239 1.00 6.73 148L 685• ATOM 565 CG ASP E 70 -0.068 47.142 38.908 1.00 6.28 148L 686• ATOM 566 OD1 ASP E 70 -0.886 47.862 38.415 1.00 7.10 148L 687• ATOM 567 OD2 ASP E 70 0.648 47.471 39.958 1.00 4.63 148L 688• ATOM 568 N VAL E 71 -0.248 43.041 36.863 1.00 8.03 148L 689• ATOM 569 CA VAL E 71 0.232 41.972 36.006 1.00 4.23 148L 690• ATOM 570 C VAL E 71 -0.799 41.818 34.925 1.00 10.05 148L 691• ATOM 571 O VAL E 71 -0.492 41.672 33.721 1.00 5.39 148L 692• ATOM 572 CB VAL E 71 0.407 40.666 36.767 1.00 8.12 148L 693• ATOM 573 CG1 VAL E 71 0.650 39.505 35.792 1.00 8.50 148L 694• ATOM 574 CG2 VAL E 71 1.544 40.775 37.797 1.00 5.69 148L 695• ATOM 575 N ASP E 72 -2.054 41.891 35.344 1.00 4.42 148L 696• ATOM 576 CA ASP E 72 -3.135 41.801 34.332 1.00 4.79 148L 697• ATOM 577 C ASP E 72 -3.015 42.937 33.307 1.00 3.99 148L 698• ATOM 578 O ASP E 72 -3.131 42.707 32.115 1.00 3.18 148L 699• ATOM 579 CB ASP E 72 -4.544 41.799 34.890 1.00 3.32 148L 700• ATOM 580 CG ASP E 72 -5.665 41.800 33.886 1.00 11.02 148L 701• ATOM 581 OD1 ASP E 72 -6.124 40.811 33.346 1.00 14.02 148L 702• ATOM 582 OD2 ASP E 72 -6.196 42.961 33.698 1.00 11.95 148L 703• ATOM 583 N ALA E 73 -2.734 44.164 33.711 1.00 3.55 148L 704• ATOM 584 CA ALA E 73 -2.583 45.241 32.710 1.00 6.73 148L 705• ATOM 585 C ALA E 73 -1.359 45.099 31.754 1.00 5.73 148L 706• ATOM 586 O ALA E 73 -1.410 45.445 30.489 1.00 6.53 148L 707• ATOM 587 CB ALA E 73 -2.547 46.585 33.474 1.00 6.53 148L 708• ATOM 588 N ALA E 74 -0.260 44.553 32.307 1.00 2.86 148L 709• ATOM 589 CA ALA E 74 0.987 44.300 31.547 1.00 6.86 148L 710• ATOM 590 C ALA E 74 0.680 43.288 30.407 1.00 6.37 148L 711• ATOM 591 O ALA E 74 1.026 43.437 29.246 1.00 6.37 148L 712• ATOM 592 CB ALA E 74 2.073 43.767 32.506 1.00 2.25 148L 713• ATOM 593 N VAL E 75 -0.095 42.208 30.712 1.00 6.47 148L 714• ATOM 594 CA VAL E 75 -0.511 41.232 29.741 1.00 6.93 148L 715• ATOM 595 C VAL E 75 -1.457 41.843 28.699 1.00 6.59 148L 716• ATOM 596 O VAL E 75 -1.336 41.566 27.516 1.00 3.73 148L 717• ATOM 597 CB VAL E 75 -1.165 40.067 30.457 1.00 7.67 148L 718• ATOM 598 CG1 VAL E 75 -1.664 39.178 29.329 1.00 5.29 148L 719• ATOM 599 CG2 VAL E 75 -0.133 39.327 31.314 1.00 6.96 148L 720• ATOM 600 N ARG E 76 -2.414 42.651 29.140 1.00 7.21 148L 721• ATOM 601 CA ARG E 76 -3.327 43.304 28.219 1.00 6.86 148L 722• ATOM 602 C ARG E 76 -2.575 44.194 27.236 1.00 8.94 148L 723• ATOM 603 O ARG E 76 -2.787 44.188 26.013 1.00 8.18 148L 724• ATOM 604 CB ARG E 76 -4.401 44.036 28.979 1.00 13.73 148L 725• ATOM 605 CG ARG E 76 -5.437 43.041 29.523 1.00 14.65 148L 726• ATOM 606 CD ARG E 76 -6.845 43.620 29.478 1.00 28.79 148L 727• ATOM 607 NE ARG E 76 -7.404 44.260 30.665 1.00 32.24 148L 728• ATOM 608 CZ ARG E 76 -7.002 45.245 31.472 1.00 50.76 148L 729• ATOM 609 NH1 ARG E 76 -5.854 45.927 31.421 1.00 36.39 148L 730• ATOM 610 NH2 ARG E 76 -7.855 45.551 32.440 1.00 43.94 148L 731• ATOM 611 N GLY E 77 -1.629 44.925 27.759 1.00 5.05 148L 732• ATOM 612 CA GLY E 77 -0.727 45.769 26.991 1.00 8.38 148L 733• ATOM 613 C GLY E 77 0.043 44.982 25.894 1.00 8.78 148L 734• ATOM 614 O GLY E 77 0.090 45.363 24.715 1.00 5.34 148L 735• ATOM 615 N ILE E 78 0.592 43.808 26.218 1.00 1.00 148L 736• ATOM 616 CA ILE E 78 1.254 43.010 25.227 1.00 1.00 148L 737• ATOM 617 C ILE E 78 0.252 42.579 24.137 1.00 1.76 148L 738• ATOM 618 O ILE E 78 0.558 42.652 22.963 1.00 1.35 148L 739• ATOM 619 CB ILE E 78 1.931 41.738 25.813 1.00 3.75 148L 740• ATOM 620 CG1 ILE E 78 3.288 42.070 26.478 1.00 6.58 148L 741• ATOM 621 CG2 ILE E 78 2.253 40.830 24.622 1.00 3.57 148L 742• ATOM 622 CD1 ILE E 78 3.737 41.190 27.674 1.00 4.54 148L 743• ATOM 623 N LEU E 79 -0.949 42.142 24.523 1.00 1.00 148L 744• ATOM 624 CA LEU E 79 -1.953 41.602 23.636 1.00 5.27 148L 745• ATOM 625 C LEU E 79 -2.558 42.548 22.644 1.00 7.17 148L 746• ATOM 626 O LEU E 79 -2.856 42.155 21.540 1.00 7.13 148L 747• ATOM 627 CB LEU E 79 -2.996 40.712 24.345 1.00 9.03 148L 748• ATOM 628 CG LEU E 79 -2.396 39.502 25.115 1.00 7.40 148L 749• ATOM 629 CD1 LEU E 79 -3.480 38.699 25.761 1.00 3.91 148L 750• ATOM 630 CD2 LEU E 79 -1.680 38.575 24.165 1.00 6.94 148L 751• ATOM 631 N ARG E 80 -2.666 43.804 23.015 1.00 3.17 148L 752• ATOM 632 CA ARG E 80 -3.247 44.815 22.113 1.00 8.03 148L 753• ATOM 633 C ARG E 80 -2.222 45.550 21.269 1.00 9.23 148L 754• ATOM 634 O ARG E 80 -2.624 46.281 20.377 1.00 9.04 148L 755• ATOM 635 CB ARG E 80 -4.182 45.819 22.815 1.00 5.91 148L 756• ATOM 636 CG ARG E 80 -3.446 46.518 23.945 1.00 3.35 148L 757• ATOM 637 CD ARG E 80 -4.201 47.621 24.677 1.00 6.10 148L 758• ATOM 638 NE ARG E 80 -3.374 48.222 25.732 1.00 8.36 148L 759• ATOM 639 CZ ARG E 80 -3.857 48.414 26.952 1.00 8.87 148L 760• ATOM 640 NH1 ARG E 80 -5.120 48.082 27.151 1.00 7.45 148L 761• ATOM 641 NH2 ARG E 80 -3.182 48.920 27.954 1.00 3.90 148L 762• ATOM 642 N ASN E 81 -0.937 45.376 21.568 1.00 7.40 148L 763• ATOM 643 CA ASN E 81 0.127 46.061 20.884 1.00 9.61 148L 764• ATOM 644 C ASN E 81 0.616 45.290 19.659 1.00 4.00 148L 765• ATOM 645 O ASN E 81 0.986 44.123 19.676 1.00 7.59 148L 766• ATOM 646 CB ASN E 81 1.236 46.480 21.864 1.00 12.03 148L 767• ATOM 647 CG ASN E 81 2.311 47.418 21.275 1.00 4.11 148L 768• ATOM 648 OD1 ASN E 81 3.122 46.983 20.484 1.00 9.88 148L 769• ATOM 649 ND2 ASN E 81 2.328 48.716 21.555 1.00 5.41 148L 770• ATOM 650 N ALA E 82 0.509 45.945 18.516 1.00 6.36 148L 771• ATOM 651 CA ALA E 82 0.859 45.347 17.212 1.00 11.49 148L 772• ATOM 652 C ALA E 82 2.302 44.916 17.052 1.00 10.29 148L 773• ATOM 653 O ALA E 82 2.567 44.080 16.206 1.00 7.88 148L 774• ATOM 654 CB ALA E 82 0.433 46.263 16.060 1.00 8.48 148L 775• ATOM 655 N LYS E 83 3.218 45.522 17.824 1.00 5.99 148L 776• ATOM 656 CA LYS E 83 4.594 45.171 17.771 1.00 8.34 148L 777• ATOM 657 C LYS E 83 4.941 44.073 18.754 1.00 6.11 148L 778• ATOM 658 O LYS E 83 5.794 43.274 18.482 1.00 8.12 148L 779• ATOM 659 CB LYS E 83 5.512 46.313 18.144 1.00 8.66 148L 780• ATOM 660 CG LYS E 83 5.611 47.340 17.073 1.00 18.69 148L 781• ATOM 661 CD LYS E 83 5.692 48.706 17.707 1.00 25.23 148L 782• ATOM 662 CE LYS E 83 4.312 49.225 18.083 1.00 35.33 148L 783• ATOM 663 NZ LYS E 83 4.317 50.652 18.412 1.00 29.06 148L 784• ATOM 664 N LEU E 84 4.328 44.045 19.916 1.00 3.08 148L 785• ATOM 665 CA LEU E 84 4.691 43.054 20.891 1.00 2.83 148L 786• ATOM 666 C LEU E 84 3.986 41.742 20.772 1.00 8.07 148L 787• ATOM 667 O LEU E 84 4.533 40.666 21.040 1.00 4.18 148L 788• ATOM 668 CB LEU E 84 4.289 43.687 22.234 1.00 3.19 148L 789• ATOM 669 CG LEU E 84 5.047 44.957 22.593 1.00 7.62 148L 790• ATOM 670 CD1 LEU E 84 4.589 45.377 23.979 1.00 5.31 148L 791• ATOM 671 CD2 LEU E 84 6.527 44.662 22.730 1.00 6.12 148L 792• ATOM 672 N LYS E 85 2.719 41.848 20.429 1.00 11.63 148L 793• ATOM 673 CA LYS E 85 1.943 40.644 20.292 1.00 11.52 148L 794• ATOM 674 C LYS E 85 2.544 39.531 19.411 1.00 14.63 148L 795• ATOM 675 O LYS E 85 2.581 38.388 19.883 1.00 10.79 148L 796• ATOM 676 CB LYS E 85 0.453 40.819 20.037 1.00 12.19 148L 797• ATOM 677 CG LYS E 85 -0.171 39.449 20.298 1.00 8.55 148L 798• ATOM 678 CD LYS E 85 -1.545 39.250 19.787 1.00 11.15 148L 799• ATOM 679 CE LYS E 85 -2.014 37.884 20.286 1.00 16.15 148L 800• ATOM 680 NZ LYS E 85 -2.573 37.096 19.197 1.00 15.11 148L 801• ATOM 681 N PRO E 86 2.964 39.803 18.134 1.00 12.35 148L 802• ATOM 682 CA PRO E 86 3.499 38.712 17.318 1.00 7.82 148L 803• ATOM 683 C PRO E 86 4.740 38.100 17.965 1.00 13.01 148L 804• ATOM 684 O PRO E 86 5.067 36.962 17.811 1.00 7.08 148L 805• ATOM 685 CB PRO E 86 3.866 39.340 15.971 1.00 16.72 148L 806• ATOM 686 CG PRO E 86 3.273 40.744 15.917 1.00 15.89 148L 807• ATOM 687 CD PRO E 86 2.726 41.030 17.305 1.00 5.83 148L 808• ATOM 688 N VAL E 87 5.441 38.862 18.820 1.00 9.91 148L 809• ATOM 689 CA VAL E 87 6.636 38.399 19.438 1.00 6.74 148L 810• ATOM 690 C VAL E 87 6.306 37.456 20.544 1.00 14.06 148L 811• ATOM 691 O VAL E 87 6.812 36.324 20.647 1.00 5.84 148L 812• ATOM 692 CB VAL E 87 7.569 39.539 19.925 1.00 6.82 148L 813• ATOM 693 CG1 VAL E 87 8.756 39.073 20.722 1.00 4.34 148L 814• ATOM 694 CG2 VAL E 87 8.053 40.461 18.814 1.00 8.00 148L 815• ATOM 695 N TYR E 88 5.434 37.966 21.361 1.00 7.70 148L 816• ATOM 696 CA TYR E 88 5.007 37.210 22.484 1.00 6.11 148L 817• ATOM 697 C TYR E 88 4.456 35.848 22.061 1.00 7.17 148L 818• ATOM 698 O TYR E 88 4.801 34.792 22.607 1.00 9.30 148L 819• ATOM 699 CB TYR E 88 3.916 38.037 23.168 1.00 6.50 148L 820• ATOM 700 CG TYR E 88 3.434 37.443 24.477 1.00 3.35 148L 821• ATOM 701 CD1 TYR E 88 4.194 37.456 25.638 1.00 8.64 148L 822• ATOM 702 CD2 TYR E 88 2.174 36.832 24.512 1.00 5.73 148L 823• ATOM 703 CE1 TYR E 88 3.664 36.934 26.805 1.00 3.91 148L 824• ATOM 704 CE2 TYR E 88 1.649 36.258 25.656 1.00 5.20 148L 825• ATOM 705 CZ TYR E 88 2.413 36.332 26.831 1.00 4.38 148L 826• ATOM 706 OH TYR E 88 1.870 35.798 27.976 1.00 7.58 148L 827• ATOM 707 N ASP E 89 3.583 35.879 21.082 1.00 8.89 148L 828• ATOM 708 CA ASP E 89 2.965 34.652 20.604 1.00 10.94 148L 829• ATOM 709 C ASP E 89 4.020 33.602 20.224 1.00 16.88 148L 830• ATOM 710 O ASP E 89 3.862 32.386 20.450 1.00 12.55 148L 831• ATOM 711 CB ASP E 89 1.999 34.894 19.417 1.00 10.70 148L 832• ATOM 712 CG ASP E 89 0.653 35.563 19.595 1.00 20.37 148L 833• ATOM 713 OD1 ASP E 89 0.252 35.657 20.835 1.00 17.75 148L 834• ATOM 714 OD2 ASP E 89 -0.027 35.954 18.644 1.00 18.45 148L 835• ATOM 715 N SER E 90 5.096 34.077 19.649 1.00 8.02 148L 836• ATOM 716 CA SER E 90 6.177 33.198 19.222 1.00 14.82 148L 837• ATOM 717 C SER E 90 7.073 32.613 20.308 1.00 13.59 148L 838• ATOM 718 O SER E 90 7.890 31.698 20.047 1.00 11.10 148L 839• ATOM 719 CB SER E 90 7.080 33.862 18.181 1.00 6.98 148L 840• ATOM 720 OG SER E 90 8.016 34.730 18.813 1.00 13.19 148L 841• ATOM 721 N LEU E 91 6.998 33.142 21.549 1.00 13.33 148L 842• ATOM 722 CA LEU E 91 7.870 32.662 22.601 1.00 5.77 148L 843• ATOM 723 C LEU E 91 7.384 31.464 23.436 1.00 13.04 148L 844• ATOM 724 O LEU E 91 6.202 31.249 23.622 1.00 7.12 148L 845• ATOM 725 CB LEU E 91 8.174 33.850 23.549 1.00 10.10 148L 846• ATOM 726 CG LEU E 91 8.808 35.023 22.791 1.00 6.93 148L 847• ATOM 727 CD1 LEU E 91 8.860 36.136 23.835 1.00 14.66 148L 848• ATOM 728 CD2 LEU E 91 10.261 34.709 22.434 1.00 10.85 148L 849• ATOM 729 N ASP E 92 8.321 30.698 24.023 1.00 8.61 148L 850• ATOM 730 CA ASP E 92 7.958 29.582 24.901 1.00 8.02 148L 851• ATOM 731 C ASP E 92 7.470 30.223 26.204 1.00 10.56 148L 852• ATOM 732 O ASP E 92 7.512 31.454 26.386 1.00 13.31 148L 853• ATOM 733 CB ASP E 92 9.211 28.736 25.190 1.00 7.51 148L 854• ATOM 734 CG ASP E 92 10.350 29.588 25.731 1.00 9.03 148L 855• ATOM 735 OD1 ASP E 92 11.065 30.134 24.765 1.00 11.63 148L 856• ATOM 736 OD2 ASP E 92 10.542 29.854 26.906 1.00 11.39 148L 857• ATOM 737 N ALA E 93 7.112 29.391 27.159 1.00 10.33 148L 858• ATOM 738 CA ALA E 93 6.593 29.875 28.417 1.00 11.09 148L 859• ATOM 739 C ALA E 93 7.547 30.650 29.254 1.00 13.17 148L 860• ATOM 740 O ALA E 93 7.027 31.514 29.966 1.00 14.37 148L 861• ATOM 741 CB ALA E 93 5.886 28.837 29.279 1.00 13.37 148L 862• ATOM 742 N VAL E 94 8.867 30.311 29.204 1.00 10.99 148L 863• ATOM 743 CA VAL E 94 9.790 31.039 30.071 1.00 8.88 148L 864• ATOM 744 C VAL E 94 10.054 32.443 29.512 1.00 9.70 148L 865• ATOM 745 O VAL E 94 10.089 33.406 30.243 1.00 8.95 148L 866• ATOM 746 CB VAL E 94 11.102 30.272 30.379 1.00 11.65 148L 867• ATOM 747 CG1 VAL E 94 12.004 30.937 31.417 1.00 5.62 148L 868• ATOM 748 CG2 VAL E 94 10.756 28.844 30.859 1.00 7.36 148L 869• ATOM 749 N ARG E 95 10.275 32.538 28.219 1.00 3.14 148L 870• ATOM 750 CA ARG E 95 10.559 33.798 27.600 1.00 4.40 148L 871• ATOM 751 C ARG E 95 9.398 34.738 27.638 1.00 11.66 148L 872• ATOM 752 O ARG E 95 9.604 35.965 27.657 1.00 7.51 148L 873• ATOM 753 CB ARG E 95 11.326 33.736 26.264 1.00 6.11 148L 874• ATOM 754 CG ARG E 95 12.589 32.874 26.373 1.00 7.64 148L 875• ATOM 755 CD ARG E 95 13.230 32.695 25.011 1.00 8.83 148L 876• ATOM 756 NE ARG E 95 14.606 32.195 24.943 1.00 14.13 148L 877• ATOM 757 CZ ARG E 95 15.017 30.941 24.767 1.00 16.72 148L 878• ATOM 758 NH1 ARG E 95 14.176 29.932 24.682 1.00 12.85 148L 879• ATOM 759 NH2 ARG E 95 16.315 30.695 24.686 1.00 13.55 148L 880• ATOM 760 N ARG E 96 8.197 34.155 27.699 1.00 7.07 148L 881• ATOM 761 CA ARG E 96 6.996 34.987 27.782 1.00 8.42 148L 882• ATOM 762 C ARG E 96 7.013 35.804 29.068 1.00 6.66 148L 883• ATOM 763 O ARG E 96 6.635 36.954 29.164 1.00 5.82 148L 884• ATOM 764 CB ARG E 96 5.736 34.119 27.715 1.00 9.14 148L 885• ATOM 765 CG ARG E 96 5.197 33.834 26.292 1.00 6.38 148L 886• ATOM 766 CD ARG E 96 4.074 32.773 26.313 1.00 7.04 148L 887• ATOM 767 NE ARG E 96 3.847 32.331 24.935 1.00 4.54 148L 888• ATOM 768 CZ ARG E 96 2.682 32.315 24.283 1.00 6.08 148L 889• ATOM 769 NH1 ARG E 96 1.566 32.705 24.865 1.00 7.63 148L 890• ATOM 770 NH2 ARG E 96 2.675 31.947 22.977 1.00 8.84 148L 891• ATOM 771 N ALA E 97 7.389 35.144 30.153 1.00 5.37 148L 892• ATOM 772 CA ALA E 97 7.443 35.814 31.421 1.00 1.00 148L 893• ATOM 773 C ALA E 97 8.496 36.936 31.353 1.00 7.42 148L 894• ATOM 774 O ALA E 97 8.244 38.041 31.812 1.00 9.76 148L 895• ATOM 775 CB ALA E 97 7.785 34.742 32.426 1.00 3.99 148L 896• ATOM 776 N ALA E 98 9.640 36.720 30.692 1.00 5.05 148L 897• ATOM 777 CA ALA E 98 10.717 37.709 30.558 1.00 4.54 148L 898• ATOM 778 C ALA E 98 10.140 38.972 29.842 1.00 5.04 148L 899• ATOM 779 O ALA E 98 10.363 40.098 30.218 1.00 7.96 148L 900• ATOM 780 CB ALA E 98 11.951 37.130 29.903 1.00 2.80 148L 901• ATOM 781 N LEU E 99 9.277 38.784 28.882 1.00 4.97 148L 902• ATOM 782 CA LEU E 99 8.684 39.964 28.208 1.00 9.48 148L 903• ATOM 783 C LEU E 99 7.598 40.658 29.068 1.00 6.63 148L 904• ATOM 784 O LEU E 99 7.457 41.912 29.089 1.00 2.60 148L 905• ATOM 785 CB LEU E 99 8.163 39.527 26.815 1.00 11.29 148L 906• ATOM 786 CG LEU E 99 7.780 40.672 25.895 1.00 7.82 148L 907• ATOM 787 CD1 LEU E 99 8.997 41.463 25.557 1.00 10.20 148L 908• ATOM 788 CD2 LEU E 99 7.208 40.281 24.547 1.00 8.42 148L 909• ATOM 789 N ILE E 100 6.802 39.848 29.798 1.00 3.19 148L 910• ATOM 790 CA ILE E 100 5.790 40.493 30.580 1.00 1.00 148L 911• ATOM 791 C ILE E 100 6.563 41.285 31.619 1.00 5.69 148L 912• ATOM 792 O ILE E 100 6.147 42.320 32.057 1.00 10.23 148L 913• ATOM 793 CB ILE E 100 4.905 39.438 31.287 1.00 4.71 148L 914• ATOM 794 CG1 ILE E 100 4.123 38.576 30.287 1.00 5.59 148L 915• ATOM 795 CG2 ILE E 100 3.947 40.158 32.256 1.00 3.36 148L 916• ATOM 796 CD1 ILE E 100 3.342 37.441 30.970 1.00 2.70 148L 917• ATOM 797 N ASN E 101 7.701 40.809 32.028 1.00 5.60 148L 918• ATOM 798 CA ASN E 101 8.478 41.483 33.062 1.00 5.97 148L 919• ATOM 799 C ASN E 101 8.982 42.837 32.564 1.00 4.59 148L 920• ATOM 800 O ASN E 101 8.974 43.796 33.273 1.00 2.98 148L 921• ATOM 801 CB ASN E 101 9.693 40.633 33.521 1.00 1.36 148L 922• ATOM 802 CG ASN E 101 10.431 41.178 34.706 1.00 9.51 148L 923• ATOM 803 OD1 ASN E 101 10.864 42.340 34.736 1.00 9.80 148L 924• ATOM 804 ND2 ASN E 101 10.621 40.315 35.698 1.00 10.94 148L 925• ATOM 805 N MET E 102 9.456 42.914 31.332 1.00 6.13 148L 926• ATOM 806 CA MET E 102 9.920 44.197 30.839 1.00 2.67 148L 927• ATOM 807 C MET E 102 8.734 45.138 30.717 1.00 9.18 148L 928• ATOM 808 O MET E 102 8.748 46.342 30.975 1.00 4.60 148L 929• ATOM 809 CB MET E 102 10.429 43.978 29.418 1.00 1.31 148L 930• ATOM 810 CG MET E 102 11.764 43.294 29.460 1.00 11.07 148L 931• ATOM 811 SD MET E 102 12.443 43.148 27.783 1.00 10.74 148L 932• ATOM 812 CE MET E 102 12.879 44.886 27.625 1.00 6.50 148L 933• ATOM 813 N VAL E 103 7.652 44.604 30.234 1.00 7.87 148L 934• ATOM 814 CA VAL E 103 6.463 45.448 30.109 1.00 6.61 148L 935• ATOM 815 C VAL E 103 5.954 46.017 31.404 1.00 6.01 148L 936• ATOM 816 O VAL E 103 5.501 47.150 31.394 1.00 8.92 148L 937• ATOM 817 CB VAL E 103 5.315 44.869 29.318 1.00 1.50 148L 938• ATOM 818 CG1 VAL E 103 4.049 45.741 29.315 1.00 5.08 148L 939• ATOM 819 CG2 VAL E 103 5.757 44.439 27.923 1.00 4.01 148L 940• ATOM 820 N PHE E 104 5.951 45.236 32.502 1.00 5.81 148L 941• ATOM 821 CA PHE E 104 5.499 45.719 33.802 1.00 6.30 148L 942• ATOM 822 C PHE E 104 6.402 46.901 34.268 1.00 6.08 148L 943• ATOM 823 O PHE E 104 5.962 47.852 34.932 1.00 6.32 148L 944• ATOM 824 CB PHE E 104 5.628 44.511 34.786 1.00 4.08 148L 945• ATOM 825 CG PHE E 104 5.217 44.627 36.265 1.00 3.86 148L 946• ATOM 826 CD1 PHE E 104 6.074 45.042 37.287 1.00 6.51 148L 947• ATOM 827 CD2 PHE E 104 3.920 44.265 36.642 1.00 7.52 148L 948• ATOM 828 CE1 PHE E 104 5.637 45.108 38.626 1.00 4.33 148L 949• ATOM 829 CE2 PHE E 104 3.479 44.315 37.960 1.00 5.55 148L 950• ATOM 830 CZ PHE E 104 4.329 44.765 38.959 1.00 1.05 148L 951• ATOM 831 N GLN E 105 7.703 46.837 33.946 1.00 2.22 148L 952• ATOM 832 CA GLN E 105 8.703 47.791 34.342 1.00 3.40 148L 953• ATOM 833 C GLN E 105 8.802 49.029 33.478 1.00 8.03 148L 954• ATOM 834 O GLN E 105 9.250 50.067 33.954 1.00 6.12 148L 955• ATOM 835 CB GLN E 105 10.130 47.215 34.398 1.00 2.46 148L 956• ATOM 836 CG GLN E 105 11.093 48.013 35.328 1.00 2.43 148L 957• ATOM 837 CD GLN E 105 12.541 47.598 35.251 1.00 2.53 148L 958• ATOM 838 OE1 GLN E 105 12.899 46.576 34.651 1.00 6.28 148L 959• ATOM 839 NE2 GLN E 105 13.388 48.367 35.909 1.00 8.81 148L 960• ATOM 840 N MET E 106 8.446 48.899 32.204 1.00 4.47 148L 961• ATOM 841 CA MET E 106 8.578 50.021 31.247 1.00 3.48 148L 962• ATOM 842 C MET E 106 7.348 50.406 30.504 1.00 5.22 148L 963• ATOM 843 O MET E 106 7.361 51.418 29.824 1.00 8.05 148L 964• ATOM 844 CB MET E 106 9.709 49.742 30.213 1.00 7.17 148L 965• ATOM 845 CG MET E 106 11.082 49.674 30.915 1.00 1.44 148L 966• ATOM 846 SD MET E 106 12.428 49.209 29.782 1.00 11.10 148L 967• ATOM 847 CE MET E 106 12.260 47.424 30.087 1.00 9.57 148L 968• ATOM 848 N GLY E 107 6.292 49.629 30.582 1.00 4.81 148L 969• ATOM 849 CA GLY E 107 5.070 49.946 29.807 1.00 4.21 148L 970• ATOM 850 C GLY E 107 5.094 49.399 28.379 1.00 4.81 148L 971• ATOM 851 O GLY E 107 6.166 49.115 27.827 1.00 4.09 148L 972• ATOM 852 N GLU E 108 3.916 49.224 27.723 1.00 7.67 148L 973• ATOM 853 CA GLU E 108 3.806 48.689 26.352 1.00 5.88 148L 974• ATOM 854 C GLU E 108 4.553 49.515 25.323 1.00 6.01 148L 975• ATOM 855 O GLU E 108 5.294 49.033 24.450 1.00 10.34 148L 976• ATOM 856 CB GLU E 108 2.341 48.430 25.903 1.00 5.22 148L 977• ATOM 857 CG GLU E 108 1.394 49.612 26.170 1.00 10.40 148L 978• ATOM 858 CD GLU E 108 -0.093 49.296 26.227 1.00 6.74 148L 979• ATOM 859 OE1 GLU E 108 -0.807 49.272 25.244 1.00 10.31 148L 980• ATOM 860 OE2 GLU E 108 -0.572 49.124 27.446 1.00 10.25 148L 981• ATOM 861 N THR E 109 4.344 50.829 25.432 1.00 14.39 148L 982• ATOM 862 CA THR E 109 5.032 51.669 24.495 1.00 9.53 148L 983• ATOM 863 C THR E 109 6.542 51.687 24.801 1.00 10.96 148L 984• ATOM 864 O THR E 109 7.350 51.723 23.888 1.00 11.83 148L 985• ATOM 865 CB THR E 109 4.381 53.051 24.454 1.00 14.80 148L 986• ATOM 866 OG1 THR E 109 4.787 53.815 25.594 1.00 23.28 148L 987• ATOM 867 CG2 THR E 109 2.878 52.787 24.545 1.00 17.60 148L 988• ATOM 868 N GLY E 110 6.980 51.606 26.051 1.00 9.53 148L 989• ATOM 869 CA GLY E 110 8.425 51.602 26.257 1.00 7.98 148L 990• ATOM 870 C GLY E 110 9.075 50.335 25.772 1.00 9.60 148L 991• ATOM 871 O GLY E 110 10.194 50.339 25.345 1.00 7.78 148L 992• ATOM 872 N VAL E 111 8.416 49.194 25.877 1.00 2.85 148L 993• ATOM 873 CA VAL E 111 9.056 47.994 25.409 1.00 2.93 148L 994• ATOM 874 C VAL E 111 8.934 47.928 23.901 1.00 2.25 148L 995• ATOM 875 O VAL E 111 9.835 47.376 23.233 1.00 8.51 148L 996• ATOM 876 CB VAL E 111 8.368 46.771 26.032 1.00 1.00 148L 997• ATOM 877 CG1 VAL E 111 9.042 45.578 25.386 1.00 1.60 148L 998• ATOM 878 CG2 VAL E 111 8.612 46.792 27.535 1.00 1.25 148L 999• ATOM 879 N ALA E 112 7.782 48.445 23.363 1.00 4.12 148L1000• ATOM 880 CA ALA E 112 7.520 48.451 21.908 1.00 3.23 148L1001• ATOM 881 C ALA E 112 8.662 49.207 21.165 1.00 9.77 148L1002• ATOM 882 O ALA E 112 8.933 49.019 19.974 1.00 12.19 148L1003• ATOM 883 CB ALA E 112 6.161 49.113 21.630 1.00 2.27 148L1004• ATOM 884 N GLY E 113 9.361 50.087 21.894 1.00 8.10 148L1005• ATOM 885 CA GLY E 113 10.467 50.849 21.388 1.00 5.28 148L1006• ATOM 886 C GLY E 113 11.734 50.043 21.250 1.00 6.24 148L1007• ATOM 887 O GLY E 113 12.629 50.535 20.636 1.00 5.07 148L1008• ATOM 888 N PHE E 114 11.867 48.830 21.777 1.00 4.45 148L1009• ATOM 889 CA PHE E 114 13.137 48.117 21.625 1.00 7.14 148L1010• ATOM 890 C PHE E 114 13.184 47.419 20.287 1.00 6.29 148L1011• ATOM 891 O PHE E 114 13.340 46.207 20.192 1.00 6.34 148L1012• ATOM 892 CB PHE E 114 13.307 47.043 22.733 1.00 2.14 148L1013• ATOM 893 CG PHE E 114 13.744 47.556 24.101 1.00 7.64 148L1014• ATOM 894 CD1 PHE E 114 12.948 48.389 24.883 1.00 5.20 148L1015• ATOM 895 CD2 PHE E 114 14.973 47.156 24.649 1.00 4.30 148L1016• ATOM 896 CE1 PHE E 114 13.382 48.823 26.124 1.00 7.76 148L1017• ATOM 897 CE2 PHE E 114 15.414 47.541 25.917 1.00 5.48 148L1018• ATOM 898 CZ PHE E 114 14.611 48.418 26.653 1.00 3.79 148L1019• ATOM 899 N THR E 115 13.021 48.195 19.255 1.00 9.21 148L1020• ATOM 900 CA THR E 115 12.991 47.686 17.906 1.00 6.40 148L1021• ATOM 901 C THR E 115 13.979 46.611 17.499 1.00 9.64 148L1022• ATOM 902 O THR E 115 13.635 45.664 16.805 1.00 7.96 148L1023• ATOM 903 CB THR E 115 13.236 48.922 17.044 1.00 20.50 148L1024• ATOM 904 OG1 THR E 115 12.051 49.681 17.035 1.00 18.39 148L1025• ATOM 905 CG2 THR E 115 13.555 48.523 15.628 1.00 15.66 148L1026• ATOM 906 N ASN E 116 15.258 46.761 17.814 1.00 7.66 148L1027• ATOM 907 CA ASN E 116 16.207 45.756 17.353 1.00 9.80 148L1028• ATOM 908 C ASN E 116 16.183 44.440 18.100 1.00 10.26 148L1029• ATOM 909 O ASN E 116 16.414 43.351 17.538 1.00 16.61 148L1030• ATOM 910 CB ASN E 116 17.617 46.374 17.359 1.00 14.43 148L1031• ATOM 911 CG ASN E 116 17.741 47.566 16.411 1.00 28.01 148L1032• ATOM 912 OD1 ASN E 116 17.253 47.512 15.279 1.00 16.81 148L1033• ATOM 913 ND2 ASN E 116 18.380 48.655 16.860 1.00 24.42 148L1034• ATOM 914 N SER E 117 15.953 44.598 19.388 1.00 10.84 148L1035• ATOM 915 CA SER E 117 15.898 43.509 20.346 1.00 11.61 148L1036• ATOM 916 C SER E 117 14.696 42.625 20.043 1.00 11.95 148L1037• ATOM 917 O SER E 117 14.845 41.428 20.113 1.00 10.39 148L1038• ATOM 918 CB SER E 117 15.887 43.985 21.786 1.00 6.50 148L1039• ATOM 919 OG SER E 117 17.041 44.751 22.118 1.00 8.45 148L1040• ATOM 920 N LEU E 118 13.549 43.215 19.705 1.00 6.87 148L1041• ATOM 921 CA LEU E 118 12.350 42.473 19.352 1.00 8.70 148L1042• ATOM 922 C LEU E 118 12.555 41.773 18.002 1.00 13.15 148L1043• ATOM

REMARK 3 NUMBER OF REFLECTIONS 11889 148L 33

REMARK 3 RESOLUTION RANGE 20.0 - 1.90 ANGSTROMS 148L 34

REMARK 3 DATA CUTOFF 0.0 SIGMA(F) 148L 35

REMARK 3 PERCENT COMPLETION 85. 148L 36

REMARK 3 148L 37

REMARK 3 NUMBER OF PROTEIN ATOMS 1295 148L 38

REMARK 3 NUMBER OF ADDUCT ATOMS 64 148L 39

REMARK 3 NUMBER OF SOLVENT ATOMS 140 148L 40

REMARK 3 NUMBER OF SEO ATOMS 4 148L 41

REMARK 4 148L 42

REMARK 4 THERE ARE A LARGE NUMBER OF PROTEIN DATA BANK ENTRIES THAT 148L 43

REMARK 4 PRESENT COORDINATES FOR MOLECULES PRODUCED BY SITE-DIRECTED 148L 44

REMARK 4 MUTAGENESIS OF BACTERIOPHAGE T4 LYSOZYME. COORDINATES OF 148L 45

REMARK 4 THE NATIVE ENZYME ARE PRESENTED IN PROTEIN DATA BANK 148L 46

REMARK 4 ENTRIES 2LZM (DESIGNATED NATR1 BY THE DEPOSITORS) AND 3LZM 148L 47

REMARK 4 (DESIGNATED T4167RF BY THE DEPOSITORS). 3LZM SUPERSEDES 148L 48

REMARK 4 2LZM AND IS BASED ON ADDITIONAL REFINEMENT USING 148L 49

REMARK 4 RECOLLECTED DATA TO 1.7 ANGSTROMS RESOLUTION. HOWEVER, 148L 50

REMARK 4 BOTH 3LZM AND 2LZM ARE INCLUDED IN THE PDB DISTRIBUTION 148L 51

REMARK 4 TAPE. COMPARISON OF A MUTANT LYSOZYME TO WILD-TYPE 148L 52

REMARK 4 LYSOZYME IS BEST DONE BY USING THE WILD-TYPE COORDINATE SET 148L 53

REMARK 4 (EITHER 3LZM OR 2LZM) WHICH WAS USED AS THE STARTING POINT 148L 54

REMARK 4 FOR THE REFINEMENT OF THAT MUTANT. 148L 55

REMARK 5 148L 56

REMARK 5 THE ORTHOGONAL X,Y,Z AXES OF THIS COORDINATE SET ARE 148L 57

REMARK 5 ALIGNED IN THE A*,B,C CRYSTALLOGRAPHIC DIRECTIONS. 148L 58

REMARK 6 148L 59

REMARK 6 RESIDUES 162 - 164 IN WILD-TYPE AND ALL MUTANT LYSOZYMES 148L 60

REMARK 6 ARE EXTREMELY MOBILE. THUS THE COORDINATES FOR THESE 148L 61

REMARK 6 RESIDUES ARE VERY UNRELIABLE. THIS ENTRY DOES NOT INCLUDE 148L 62

REMARK 6 RESIDUES 163 AND 164. 148L 63

REMARK 7 148L 64

REMARK 7 THERE ARE SEVERAL SUBTLE ASPECTS OF THE SECONDARY STRUCTURE 148L 65

REMARK 7 OF THIS MOLECULE WHICH CANNOT CONVENIENTLY BE REPRESENTED 148L 66

REMARK 7 IN THE HELIX AND SHEET RECORDS BELOW. THESE ASPECTS 148L 67

REMARK 7 INFLUENCE THE REPRESENTATION OF HELIX 6 AND STRAND 3 OF 148L 68

REMARK 7 SHEET *S1*. THE PAPER J.MOL.BIOL., V. 118, P. 81, 1978 148L 69

REMARK 7 BE CONSULTED FOR THESE SUBTLETIES. 148L 70

REMARK 8 148L 71

REMARK 8 MUTANT SPACE GROUP, P 21 21 2, IS NONISOMORPHOUS TO WILD 148L 72

REMARK 8 TYPE. STARTING COORDINATES WERE BASED ON THE WILD-TYPE 148L 73

REMARK 8 MODEL. 148L 74

SEQRES 1 E 164 MET ASN ILE PHE GLU MET LEU ARG ILE ASP GLU GLY LEU 148L 75

SEQRES 2 E 164 ARG LEU LYS ILE TYR LYS ASP THR GLU GLY TYR TYR GLU 148L 76

SEQRES 3 E 164 ILE GLY ILE GLY HIS LEU LEU THR LYS SER PRO SER LEU 148L 77

SEQRES 4 E 164 ASN ALA ALA LYS SER GLU LEU ASP LYS ALA ILE GLY ARG 148L 78

SEQRES 5 E 164 ASN THR ASN GLY VAL ILE THR LYS ASP GLU ALA GLU LYS 148L 79

SEQRES 6 E 164 LEU PHE ASN GLN ASP VAL ASP ALA ALA VAL ARG GLY ILE 148L 80

SEQRES 7 E 164 LEU ARG ASN ALA LYS LEU LYS PRO VAL TYR ASP SER LEU 148L 81

SEQRES 8 E 164 ASP ALA VAL ARG ARG ALA ALA LEU ILE ASN MET VAL PHE 148L 82

SEQRES 9 E 164 GLN MET GLY GLU THR GLY VAL ALA GLY PHE THR ASN SER 148L 83

SEQRES 10 E 164 LEU ARG MET LEU GLN GLN LYS ARG TRP ASP GLU ALA ALA 148L 84

SEQRES 11 E 164 VAL ASN LEU ALA LYS SER ARG TRP TYR ASN GLN THR PRO 148L 85

SEQRES 12 E 164 ASN ARG ALA LYS ARG VAL ILE THR THR PHE ARG THR GLY 148L 86

SEQRES 13 E 164 THR TRP ASP ALA TYR LYS ASN LEU 148L 87

SEQRES 1 S 6 NAG AMU ALA GLU API ALA 148L 88

FTNOTE 1 148L 89

FTNOTE 1 RESIDUES 162 - 164 IN WILD-TYPE AND ALL MUTANT LYSOZYMES 148L 90

FTNOTE 1 ARE EXTREMELY MOBILE. THUS THE COORDINATES FOR THESE 148L 91

FTNOTE 1 RESIDUES ARE VERY UNRELIABLE. THIS ENTRY DOES NOT INCLUDE 148L 92

FTNOTE 1 RESIDUES 163 AND 164. 148L 93

HET NAG S 164 14 N-ACETYL-D-GLUCOSAMINE 148L 94

HET AMU S 165 18 N-ACETYLMURAMIC ACID 148L 95

HET API S 169 12 2,6-DIAMINOPIMELIC ACID 148L 96

HET SEO 174 4 BETA-MERCAPTOETHANOL 148L 97

FORMUL 2 NAG C8 H15 N1 O6 148L 98

FORMUL 2 AMU C11 H19 N1 O8 148L 99

FORMUL 2 API C7 H14 N2 O4 148L 100

FORMUL 3 SEO C2 H6 O1 S1 148L 101

FORMUL 4 HOH *140(H2 O1) 148L 102

HELIX 1 H1 ILE E 3 GLU E 11 1 148L 103

HELIX 2 H2 LEU E 39 ILE E 50 1 148L 104

HELIX 3 H3 LYS E 60 ARG E 80 1 148L 105

HELIX 4 H4 ALA E 82 SER E 90 1 148L 106

HELIX 5 H5 ALA E 93 MET E 106 1 148L 107

HELIX 6 H6 GLU E 108 GLY E 113 1 148L 108

HELIX 7 H7 THR E 115 GLN E 123 1 148L 109

HELIX 8 H8 TRP E 126 ALA E 134 1 148L 110

HELIX 9 H9 ARG E 137 GLN E 141 1 148L 111

HELIX 10 H10 PRO E 143 THR E 155 1 148L 112

TURN 1 T1 ASP E 20 GLY E 23 148L 113

TURN 2 T2 THR E 54 VAL E 57 148L 114

CRYST1 50.900 67.300 49.600 90.00 90.00 90.00 P 21 21 2 4 148L 115

ORIGX1 1.000000 0.000000 0.000000 0.00000 148L 116

ORIGX2 0.000000 1.000000 0.000000 0.00000 148L 117

ORIGX3 0.000000 0.000000 1.000000 0.00000 148L 118

SCALE1 0.019646 0.000000 0.000000 0.00000 148L 119

SCALE2 0.000000 0.014859 0.000000 0.00000 148L 120

SCALE3 0.000000 0.000000 0.020161 0.00000 148L 121

ATOM 1 N MET E 1 7.710 28.561 39.546 1.00 41.09 148L 122

ATOM 2 CA MET E 1 8.253 29.664 38.758 1.00 41.86 148L 123

ATOM 3 C MET E 1 7.445 30.133 37.548 1.00 20.43 148L 124

HEADER HYDROLASE (O-GLYCOSYL) 01-FEB-75 1LYZ 1LYZ 3

COMPND LYSOZYME (E.C.3.2.1.17) 1LYZB 1

SOURCE HEN (GALLUS $GALLUS) EGG WHITE 1LYZH 1

AUTHOR R.DIAMOND,D.C.PHILLIPS,C.C.F.BLAKE,A.C.T.NORTH 1LYZB 3

REVDAT 10 16-OCT-87 1LYZI 1 FTNOTE TURN 1LYZI 1

REVDAT 9 25-APR-86 1LYZH 3 SOURCE SEQRES ATOM 1LYZH 2

REVDAT 8 07-FEB-84 1LYZG 1 FTNOTE 1LYZG 1

REVDAT 7 30-SEP-83 1LYZF 1 REVDAT 1LYZF 1

REVDAT 6 01-MAR-82 1LYZE 1 REMARK 1LYZF 2

REVDAT 5 20-APR-81 1LYZD 1 SHEET 1LYZF 3

REVDAT 4 31-DEC-80 1LYZC 1 REMARK 1LYZF 4

REVDAT 3 01-NOV-77 1LYZB 1 COMPND SOURCE AUTHOR JRNL 1LYZF 5

REVDAT 3 2 1 REMARK FORMUL SSBOND 1LYZF 6

REVDAT 2 16-MAY-77 1LYZA 3 SEQRES ATOM 1LYZF 7

REVDAT 1 12-APR-77 1LYZ 0 1LYZF 8

JRNL AUTH R.DIAMOND 1LYZB 4

JRNL TITL REAL-SPACE REFINEMENT OF THE STRUCTURE OF HEN 1LYZB 5

JRNL TITL 2 EGG-WHITE LYSOZYME 1LYZB 6

JRNL REF J.MOL.BIOL. V. 82 371 1974 1LYZB 7

JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 070 1LYZB 8

REMARK 1 1LYZB 9

REMARK 1 REFERENCE 1 1LYZB 10

REMARK 1 AUTH D.C.PHILLIPS 1LYZB 11

REMARK 1 TITL CRYSTALLOGRAPHIC STUDIES OF LYSOZYME AND ITS 1LYZB 12

REMARK 1 TITL 2 INTERACTIONS WITH INHIBITORS AND SUBSTRATES 1LYZB 13

REMARK 1 EDIT E.F.OSSERMAN,R.F.CANFIELD,S.BEYCHOK 1LYZB 14

REMARK 1 REF LYSOZYME 9 1974 1LYZB 15

REMARK 1 PUBL ACADEMIC PRESS,NEW YORK 1LYZB 16

REMARK 1 REFN ISBN 0-12-528950-2 977 1LYZE 1


REMARK 1 AUTH T.IMOTO,L.N.JOHNSON,A.C.T.NORTH,D.C.PHILLIPS, 1LYZB 19

REMARK 1 AUTH 2 J.A.RUPLEY 1LYZB 20

REMARK 1 TITL VERTEBRATE LYSOZYMES 1LYZB 21

REMARK 1 EDIT P.BOYER 1LYZB 22

REMARK 1 REF THE ENZYMES,THIRD EDITION V. 7 665 1972 1LYZB 23

REMARK 1 PUBL ACADEMIC PRESS,NEW YORK 1LYZB 24

REMARK 1 REFN ISBN 0-12-122707-3 436 1LYZB 25


REMARK 1 AUTH C.R.BEDDELL,C.C.F.BLAKE,S.J.OATLEY 1LYZB 27

REMARK 1 TITL AN X-RAY STUDY OF THE STRUCTURE AND BINDING 1LYZB 28

REMARK 1 TITL 2 PROPERTIES OF IODINE-$INACTIVATED LYSOZYME 1LYZB 29

REMARK 1 REF J.MOL.BIOL. V. 97 643 1975 1LYZB 30

REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 1LYZB 31


REMARK 1 AUTH M.LEVITT 1LYZB 33

REMARK 1 TITL ENERGY REFINEMENT OF HEN EGG-WHITE LYSOZYME 1LYZB 34

REMARK 1 REF J.MOL.BIOL. V. 82 393 1974 1LYZB 35

REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 1LYZB 36


REMARK 1 AUTH C.C.F.BLAKE,G.A.MAIR,A.C.T.NORTH,D.C.PHILLIPS, 1LYZB 38

REMARK 1 AUTH 2 V.R.SARMA 1LYZB 39

REMARK 1 TITL ON THE CONFORMATION OF THE HEN EGG-WHITE LYSOZYME 1LYZB 40

REMARK 1 TITL 2 MOLECULE 1LYZB 41

REMARK 1 REF PROC.R.SOC.LONDON,SER.B V. 167 365 1967 1LYZB 42

REMARK 1 REFN ASTM PRLBA4 UK ISSN 0080-4649 338 1LYZB 43


REMARK 1 AUTH C.C.F.BLAKE,L.N.JOHNSON,G.A.MAIR,A.C.T.NORTH, 1LYZB 45

REMARK 1 AUTH 2 D.C.PHILLIPS,V.R.SARMA 1LYZB 46

REMARK 1 TITL CRYSTALLOGRAPHIC STUDIES OF THE ACTIVITY OF HEN 1LYZB 47

REMARK 1 TITL 2 EGG-WHITE LYSOZYME 1LYZB 48

REMARK 1 REF PROC.R.SOC.LONDON,SER.B V. 167 378 1967 1LYZB 49

REMARK 1 REFN ASTM PRLBA4 UK ISSN 0080-4649 338 1LYZB 5


REMARK 1 AUTH D.C.PHILLIPS 1LYZB 52

REMARK 1 TITL THE THREE-DIMENSIONAL STRUCTURE OF AN ENZYME 1LYZB 53

REMARK 1 TITL 2 MOLECULE 1LYZB 54

REMARK 1 REF SCI.AM. V. 215 78 1966 1LYZB 55

REMARK 1 REFN ASTM SCAMAC US ISSN 0036-8733 420 1LYZB 56


REMARK 1 AUTH C.C.F.BLAKE,D.F.KOENIG,G.A.MAIR,A.C.T.NORTH, 1LYZB 58

REMARK 1 AUTH 2 D.C.PHILLIPS,V.R.SARMA 1LYZB 59

REMARK 1 TITL STRUCTURE OF HEN EGG-WHITE LYSOZYME, 1LYZB 60

REMARK 1 TITL 2 A THREE-DIMENSIONAL FOURIER SYNTHESIS AT 1LYZB 61

REMARK 1 TITL 3 2 ANGSTROMS RESOLUTION 1LYZB 62

REMARK 1 REF NATURE V. 206 757 1965 1LYZB 63

REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 1LYZB 64


REMARK 1 AUTH L.N.JOHNSON,D.C.PHILLIPS 1LYZB 66

REMARK 1 TITL STRUCTURE OF SOME CRYSTALLINE LYSOZYME-INHIBITOR 1LYZB 67

REMARK 1 TITL 2 COMPLEXES DETERMINED BY X-RAY ANALYSIS AT 1LYZB 68

REMARK 1 TITL 3 6 ANGSTROMS RESOLUTION 1LYZB 69

REMARK 1 REF NATURE V. 206 761 1965 1LYZB 70

REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 1LYZB 71


REMARK 1 EDIT R.J.FELDMANN 1LYZB 73

REMARK 1 REF ATLAS OF MACROMOLECULAR 492 1976 1LYZB 74

REMARK 1 REF 2 STRUCTURE ON MICROFICHE 1LYZB 75

REMARK 1 PUBL TRACOR JITCO INC.,ROCKVILLE,MD. 1LYZB 76



REMARK 1 EDIT M.O.DAYHOFF 1LYZB 79

REMARK 1 REF ATLAS OF PROTEIN SEQUENCE V. 5 138 1972 1LYZB 80

REMARK 1 REF 2 AND STRUCTURE (DATA SECTION) 1LYZB 81

REMARK 1 PUBL NATIONAL BIOMEDICAL RESEARCH FOUNDATION, 1LYZB 82

REMARK 1 PUBL 2 SILVER SPRING,MD. 1LYZB 83


REMARK 2 1LYZ 45

REMARK 2 RESOLUTION. 2.0 ANGSTROMS. 1LYZ 46

REMARK 3 1LYZ 47

REMARK 3 REFINEMENT. NONE. 1LYZC 1

REMARK 4 1LYZ 49

REMARK 4 THIS SET IS DESIGNATED W2 BY THE DEPOSITOR. 1LYZ 50

REMARK 4 FIVE OTHER COORDINATE ENTRIES FOR THIS MOLECULE OBTAINED 1LYZ 51

REMARK 4 BY DIFFERENT REFINEMENT PROCEDURES ARE INCLUDED IN THE 1LYZ 52

REMARK 4 PROTEIN DATA BANK AS SEPARATE ENTRIES. 1LYZ 53

REMARK 5 1LYZ 54

REMARK 5 THE WATER MOLECULES WERE REFINED AGAINST A DIFFERENCE- 1LYZ 55

REMARK 5 ELECTRON-DENSITY MAP OBTAINED USING THE COORDINATE SET 1LYZ 56

REMARK 5 DESIGNATED RS4 IN THE PAPER CITED IN THE JRNL RECORDS 1LYZ 57

REMARK 5 ABOVE. 1LYZ 58

REMARK 6 1LYZ 59

REMARK 6 THE OCCUPANCY AND TEMPERATURE FACTOR FIELDS OF THIS ENTRY 1LYZ 60

REMARK 6 CONTAIN ELECTRON COUNTS AND ATOMIC RADII RESPECTIVELY, IN 1LYZ 61

REMARK 6 THE FORM THEY WERE DEPOSITED. 1LYZ 62

REMARK 7 1LYZA 1

REMARK 7 CORRECTION. CHANGE ASN 48 TO ASP 48 AND CHANGE ND2 TO OD2. 1LYZA 2

REMARK 7 CHANGE ASP 65 TO ASN 65 AND CHANGE OD2 TO ND2. CHANGE 1LYZA 3

REMARK 7 ASN 66 TO ASP 66 AND CHANGE ND2 TO OD2. THESE CORRECTIONS 1LYZA 4

REMARK 7 WERE APPROVED FOR THE DATA BANK 01-DEC-75 BY R. DIAMOND. 1LYZA 5

REMARK 7 16-MAY-77. 1LYZA 6

REMARK 8 1LYZB 85

REMARK 8 CORRECTION. REFORMAT HEADER INFORMATION TO MEET NEW 1LYZB 86

REMARK 8 SPECIFICATIONS. 1LYZB 87

REMARK 8 ADD FORMUL RECORDS. 1LYZB 88

REMARK 8 ADD SSBOND RECORDS. 1LYZB 89

REMARK 8 01-NOV-77. 1LYZB 90

REMARK 9 1LYZC 2

REMARK 9 CORRECTION. STANDARDIZE FORMAT OF REMARK 3. 31-DEC-80. 1LYZC 3

REMARK 10 1LYZD 1

REMARK 10 CORRECTION. CORRECT RESIDUE IDENTIFICATION ON STRAND 2 OF 1LYZD 2

REMARK 10 SHEET S1 RECORD. 20-APR-81. 1LYZD 3

REMARK 11 1LYZE 2

REMARK 11 CORRECTION. CHANGE CODEN FOR REFERENCE 1. 01-MAR-82. 1LYZE 3

REMARK 12 1LYZF 9

REMARK 12 CORRECTION. INSERT REVDAT RECORDS. 30-SEP-83. 1LYZF 10

REMARK 13 1LYZG 2

REMARK 13 CORRECTION. DELETE PRIME CHARACTER FROM FTNOTE 40. 1LYZG 3

REMARK 13 07-FEB-84. 1LYZG 4

REMARK 14 1LYZH 3

REMARK 14 CORRECTION. CHANGE RESIDUE 103 FROM ASP TO ASN UPON 1LYZH 4

REMARK 14 DEPOSITOR,S INSTRUCTIONS. CORRECT FORMAT OF SOURCE 1LYZH 5

REMARK 14 RECORD. 25-APR-86. 1LYZH 6

REMARK 15 1LYZI 2

REMARK 15 CORRECTION. REVISE RESIDUE IDENTIFICATION ON TURN 9 AND 1LYZI 3

REMARK 15 SEVERAL FTNOTE RECORDS. 16-OCT-87. 1LYZI 4

SEQRES 1 129 LYS VAL PHE GLY ARG CYS GLU LEU ALA ALA ALA MET LYS 1LYZ 63

SEQRES 2 129 ARG HIS GLY LEU ASP ASN TYR ARG GLY TYR SER LEU GLY 1LYZ 64

SEQRES 3 129 ASN TRP VAL CYS ALA ALA LYS PHE GLU SER ASN PHE ASN 1LYZ 65

SEQRES 4 129 THR GLN ALA THR ASN ARG ASN THR ASP GLY SER THR ASP 1LYZA 7

SEQRES 5 129 TYR GLY ILE LEU GLN ILE ASN SER ARG TRP TRP CYS ASN 1LYZA 8

SEQRES 6 129 ASP GLY ARG THR PRO GLY SER ARG ASN LEU CYS ASN ILE 1LYZA 9

SEQRES 7 129 PRO CYS SER ALA LEU LEU SER SER ASP ILE THR ALA SER 1LYZ 69

SEQRES 8 129 VAL ASN CYS ALA LYS LYS ILE VAL SER ASP GLY ASN GLY 1LYZH 7

SEQRES 9 129 MET ASN ALA TRP VAL ALA TRP ARG ASN ARG CYS LYS GLY 1LYZ 71

SEQRES 10 129 THR ASP VAL GLN ALA TRP ILE ARG GLY CYS ARG LEU 1LYZ 72

FTNOTE 1 POSSIBLE HYDROGEN BONDS TO CARBONYL OF TYR 53, N OF LEU 56, 1LYZ 73

FTNOTE 1 OG OF SER 91 1LYZ 74

FTNOTE 2 POSSIBLE HYDROGEN BONDS TO HOH 44, HOH 61, CARBONYL OF ASP 1LYZ 75

FTNOTE 2 87, N AND OG OF SER 91 1LYZ 76

FTNOTE 3 POSSIBLE HYDROGEN BONDS TO HOH 4, NZ OF LYS 1, CARBONYL OF 1LYZ 77

FTNOTE 3 VAL 2, OE1 OF GLU 7 1LYZ 78

FTNOTE 4 POSSIBLE HYDROGEN BONDS TO HOH 3, HOH 40, OE OF GLU 7 1LYZ 79

FTNOTE 4 POSSIBLE HYDROGEN BOND TO NE OF ARG 5 1LYZ 80

FTNOTE 5 POSSIBLE HYDROGEN BONDS TO NE OF ARG 14, CARBONYL OF ARG 1LYZ 81

FTNOTE 5 128, HOH 40 1LYZ 82

FTNOTE 6 POSSIBLE HYDROGEN BONDS TO NZ OF LYS 33, NE OF ARG 73, 1LYZ 83

FTNOTE 6 HOH 40 1LYZ 84

FTNOTE 7 POSSIBLE HYDROGEN BONDS TO CARBONYLS OF ILE 124, CYS 127, 1LYZ 85


FTNOTE 8 POSSIBLE HYDROGEN BONDS TO OD1 OF ASP 48, N OF GLY 126 1LYZI 5



FTNOTE 11 POSSIBLE HYDROGEN BOND TO N OF CYS 6 1LYZ 90


FTNOTE 13 POSSIBLE HYDROGEN BOND TO OG OF SER 24 1LYZ 92

FTNOTE 14 POSSIBLE HYDROGEN BOND TO AMIDE OF GLN 121 1LYZ 93

FTNOTE 15 POSSIBLE HYDROGEN BONDS TO HOH 24A, AMIDE OF GLN 121 1LYZ 94

FTNOTE 16 POSSIBLE HYDROGEN BOND TO OD OF ASP 119 1LYZ 95

FTNOTE 17 POSSIBLE HYDROGEN BOND TO HOH 35, NEAR NE1 OF TRP 123 1LYZ 96

FTNOTE 18 POSSIBLE HYDROGEN BONDS TO N OF TYR 23, ND2 OF ASN 27, 1LYZ 97

FTNOTE 18 NE OF ARG 114 1LYZ 98

FTNOTE 19 POSSIBLE HYDROGEN BOND TO ND2 OF ASN 37 1LYZ 99

FTNOTE 20 POSSIBLE HYDROGEN BOND TO CARBONYL OF GLY 67, AND NEAR 1LYZ 100

FTNOTE 20 VAL 2 1LYZ 101

FTNOTE 21 POSSIBLE HYDROGEN BONDS TO N OF LYS 1, OG OF SER 86, HOH 34 1LYZ 102

FTNOTE 21 PRO 79G 1LYZ 103

FTNOTE 22 POSSIBLE HYDROGEN BONDS TO N OF LYS 1, OD1 OF ASN 39, OE1 1LYZ 104

FTNOTE 22 OF GLN 41, HOH 22 1LYZ 105

FTNOTE 22 COG 66 1LYZ 106

FTNOTE 23 POSSIBLE HYDROGEN BOND TO HOH 21 1LYZ 107

FTNOTE 23 OD 65G 1LYZ 108

FTNOTE 24 POSSIBLE HYDROGEN BONDS TO OG OF SER 24, N OF GLY 26 1LYZ 109

FTNOTE 25 POSSIBLE HYDROGEN BONDS TO CARBONYL OF THR 118, N OF VAL 1LYZ 110

FTNOTE 25 120, HOH 24A 1LYZ 111

FTNOTE 26 POSSIBLE HYDROGEN BONDS TO HOH 14, HOH 24 1LYZ 112

FTNOTE 27 POSSIBLE HYDROGEN BONDS TO HOH 26, NE OF ARG 114 1LYZ 113

FTNOTE 28 POSSIBLE HYDROGEN BONDS TO CARBONYL OF ARG 114, HOH 25, 1LYZ 114


FTNOTE 29 POSSIBLE HYDROGEN BONDS TO HOH 28, CARBONYL OF PHE 34 1LYZ 116

FTNOTE 29 COE 22 1LYZ 117


FTNOTE 30 NODE 19 1LYZ 119

FTNOTE 31 POSSIBLE HYDROGEN BONDS TO CARBONYL OF GLU 35, HOH 28, HOH 1LYZ 120

FTNOTE 31 30, HOH 31 1LYZ 121


FTNOTE 32 NEH G68 1LYZ 123

FTNOTE 33 POSSIBLE HYDROGEN BONDS TO ND2 OF ASN 44, OE1 OF GLN 57, 1LYZ 124


FTNOTE 34 POSSIBLE HYDROGEN BONDS TO CARBONYL OF SER 36, ND2 OF ASN 1LYZ 126

FTNOTE 34 39, HOH 30, HOH 33 1LYZ 127

FTNOTE 34 G68 1LYZ 128

FTNOTE 35 POSSIBLE HYDROGEN BONDS TO ND2 OF ASN 37, HOH 32 1LYZ 129

FTNOTE 35 G67 1LYZ 130

FTNOTE 36 POSSIBLE HYDROGEN BOND TO HOH 20, NEAR OG OF SER 26 1LYZ 131

FTNOTE 37 POSSIBLE HYDROGEN BONDS TO HOH 16, HOH 26, HOH 55 1LYZ 132

FTNOTE 37 E116 1LYZ 133

FTNOTE 38 POSSIBLE HYDROGEN BONDS TO CARBONYL OF PHE 34, NH1 OF ARG 1LYZ 134

FTNOTE 38 114 1LYZ 135

FTNOTE 38 E22 1LYZ 136

FTNOTE 39 POSSIBLE HYDROGEN BONDS TO CARBONYL OF GLN 41, NE OF ARG 68 1LYZ 137

FTNOTE 39 OEHG53 1LYZ 138

FTNOTE 40 POSSIBLE HYDROGEN BONDS TO OG1 OF THR 40, CARBONYL OF LEU 1LYZ 139

FTNOTE 40 84, OG OF SER 86 1LYZ 140

FTNOTE 40 N86 1LYZG 5

FTNOTE 41 POSSIBLE HYDROGEN BONDS TO HOH 7, HOH 40, NE OF ARG 14 1LYZ 142

FTNOTE 42 POSSIBLE HYDROGEN BONDS TO HOH 4, HOH 5, HOH 6, HOH 39, HOH 1LYZ 143

FTNOTE 42 41, ND1 OF HIS 15 1LYZ 144

FTNOTE 43 POSSIBLE HYDROGEN BONDS TO HOH 40, NE OF ARG 14, OD2 OF 1LYZ 145

FTNOTE 43 ASP 87 1LYZ 146

FTNOTE 44 POSSIBLE HYDROGEN BONDS TO CARBONYL OF LYS 13, N OF ASP 18, 1LYZ 147


FTNOTE 45 POSSIBLE HYDROGEN BONDS TO CARBONYLS OF LEU 83, SER 85 1LYZ 149

FTNOTE 46 POSSIBLE HYDROGEN BONDS TO N OF ALA 110, ND2 OF ASN 113, 1LYZ 150



FTNOTE 47 POSSIBLE HYDROGEN BOND TO OD1 OF ASN 113 1LYZ 153


FTNOTE 49 POSSIBLE HYDROGEN BONDS TO HOH 47, OE1 OF GLU 35, HOH 58, 1LYZ 155


FTNOTE 50 POSSIBLE HYDROGEN BONDS TO N OF GLU 7, N OF THR 118 1LYZ 157

FTNOTE 51 POSSIBLE HYDROGEN BONDS TO OG OF SER 85, HOH 51, HOH 66 1LYZ 158






FTNOTE 57 POSSIBLE HYDROGEN BONDS TO HOH 57A, CARBONYLS OF ARG 14, 1LYZ 164

FTNOTE 57 HIS 15 1LYZ 165


FTNOTE 59 POSSIBLE HYDROGEN BONDS TO HOH 48, OD2 OF ASP 52 1LYZ 167



FTNOTE 62 POSSIBLE HYDROGEN BONDS TO HOH 2, OG OF SER 85, CARBONYL 1LYZ 170

1LYZ1357

FTNOTE 62 OF ASP 87 1LYZ 171

FTNOTE 63 POSSIBLE HYDROGEN BOND TO OG1 OF THR 89 1LYZ 172

FTNOTE 64 POSSIBLE HYDROGEN BONDS TO CARBONYL OF GLY 16, HOH 43 1LYZ 173

FTNOTE 65 POSSIBLE HYDROGEN BONDS TO HOH 65, N OF ARG 45 1LYZ 174

FTNOTE 66 POSSIBLE HYDROGEN BONDS TO HOH 64, CARBONYL OF ARG 45 1LYZ 175


FTNOTE 68 POSSIBLE HYDROGEN BONDS TO HOH 67A, HOH 68, HOH 69, HOH 70 1LYZ 177

FTNOTE 68 CARBONYL OF GLN 57 1LYZ 178


FTNOTE 70 POSSIBLE HYDROGEN BONDS TO HOH 67, HOH 67A, CARBONYL OF 1LYZ 180

FTNOTE 70 ALA 107 1LYZ 181

FTNOTE 71 POSSIBLE HYDROGEN BONDS TO HOH 67, N OF VAL 109 1LYZ 182

FTNOTE 72 POSSIBLE HYDROGEN BONDS TO HOH 67, HOH 67A, OD1 AND OD2 OF 1LYZ 183

FTNOTE 72 ASP 52 1LYZ 184

FTNOTE 73 POSSIBLE HYDROGEN BOND TO OD1 OF ASN 46 1LYZ 185

FTNOTE 74 POSSIBLE HYDROGEN BOND TO CARBONYL OF ASN 46 1LYZ 186

FTNOTE 75 POSSIBLE HYDROGEN BOND TO NZ OF LYS 96, HOH 75 1LYZ 187


FTNOTE 77 POSSIBLE HYDROGEN BOND TO N OF ASN 59 1LYZ 189

FTNOTE 78 EXTENDED DENSITY NEAR CLEFT 1LYZ 190

FTNOTE 79 POSSIBLE HYDROGEN BONDS TO CARBONYL OF GLY 49, OG1 OF THR 1LYZ 191

FTNOTE 79 51, OG OF SER 60, ND2 OF ASP 66, NE OF ARG 68 1LYZI 6

FTNOTE 80 1LYZ 193

FTNOTE 81 NO CONTACT 1LYZ 194

FTNOTE 82 POSSIBLE HYDROGEN BONDS TO CARBONYL OF ILE 98, N OF GLY 1LYZ 195

FTNOTE 82 102, N OF ASN 103 1LYZI 7

FTNOTE 83 POSSIBLE HYDROGEN BOND TO OD2 OF ASN 103, HOH 95 1LYZI 8

FTNOTE 84 POSSIBLE HYDROGEN BOND TO CARBONYL OF THR 47 1LYZ 198

FTNOTE 85 POSSIBLE HYDROGEN BONDS TO NE OF ARG 45, CARBONYL OF ASP 1LYZI 9

FTNOTE 85 48, CARBONYL OF ARG 68 1LYZ 200

FTNOTE 86 POSSIBLE HYDROGEN BONDS TO OH OF TYR 20, OG OF SER 100 1LYZ 201

FTNOTE 87 1LYZ 202

FTNOTE 88 POSSIBLE HYDROGEN BONDS TO NE OF ARG 21, OG OF SER 100 1LYZ 203

FTNOTE 89 ON TWO-FOLD AXIS 1LYZ 204

FTNOTE 90 POSSIBLE HYDROGEN BONDS TO HOH 94, NE1 OF TRP 62, HOH 95 1LYZ 205

FTNOTE 91 POSSIBLE HYDROGEN BONDS TO HOH 93, NE OF ARG 61 1LYZ 206


FTNOTE 93 POSSIBLE HYDROGEN BONDS TO OD1 OF ASN 65, N AND CARBONYL 1LYZI 10

FTNOTE 93 OF THR 69, OG OF SER 72, NEAR BAD PATCH 1LYZ 209

FTNOTE 94 POSSIBLE HYDROGEN BOND TO CARBONYL OF CYS 76 1LYZ 210








FORMUL 2 HOH *97(H2 O1) 1LYZB 91

HELIX 1 A ARG 5 HIS 15 1 1LYZ 218

HELIX 2 B LEU 25 GLU 35 1 1LYZ 219

HELIX 3 C CYS 80 LEU 84 5 1LYZ 220

HELIX 4 D THR 89 LYS 96 1 1LYZ 221

SHEET 1 S1 2 LYS 1 PHE 3 0 1LYZ 222

SHEET 2 S1 2 PHE 38 THR 40 -1 N THR 40 O LYS 1 1LYZD 4

SHEET 1 S2 3 ALA 42 ASN 46 0 1LYZ 224

SHEET 2 S2 3 SER 50 GLY 54 -1 N ASN 46 O SER 50 1LYZ 225

SHEET 3 S2 3 GLN 57 SER 60 -1 N TYR 53 O ILE 58 1LYZ 226

TURN 1 T1 LYS 13 GLY 16 TYPE I. 1LYZ 227

TURN 2 T2 LEU 17 TYR 20 NEARLY TYPE II CONFORMATION. 1LYZ 228

TURN 3 T3 ASN 19 GLY 22 NEARLY TYPE II CONFORMATION. 1LYZ 229

TURN 4 T4 TYR 20 TYR 23 NEARLY TYPE II CONFORMATION. 1LYZ 230

TURN 5 T5 GLY 54 GLN 57 TYPE I,BETW STRNDS 2,3 SHT S2. 1LYZ 231

TURN 6 T6 ASN 59 TRP 62 NEARLY TYPE I CONFORMATION. 1LYZ 232

TURN 7 T7 THR 69 SER 72 NEARLY TYPE I CONFORMATION. 1LYZ 233

TURN 8 T8 ASN 74 ASN 77 TYPE I. 1LYZ 234

TURN 9 T9 ASN 103 ASN 106 TYPE I. 1LYZI 11

TURN 10 T10 CYS 115 THR 118 TYPE II (IMPERFECT). 1LYZ 236

TURN 11 T11 ILE 124 CYS 127 TYPE II (IMPERFECT). 1LYZ 237

SSBOND 1 CYS 6 CYS 127 1LYZB 92




CRYST1 79.100 79.100 37.900 90.00 90.00 90.00 P 43 21 2 8 1LYZ 238

ORIGX1 1.517067 0.000000 0.000000 0.000000 1LYZ 239

ORIGX2 0.000000 1.517067 0.000000 0.000000 1LYZ 240

ORIGX3 0.000000 0.000000 1.583113 0.000000 1LYZ 241

SCALE1 .012642 0.000000 0.000000 0.000000 1LYZ 242

SCALE2 0.000000 .012642 0.000000 0.000000 1LYZ 243

SCALE3 0.000000 0.000000 .026385 0.000000 1LYZ 244

ATOM 1 N LYS 1 3.296 9.888 10.739 7.00 1.50 1LYZ 245

ATOM 2 CA LYS 1 2.439 10.217 9.791 6.00 1.50 1LYZ 246

ATOM 3 C LYS 1 2.439 11.997 9.160 6.00 1.50 1LYZ 247

ATOM 4 O LYS 1 2.637 12.656 10.107 8.00 1.50 1LYZ 248

ATOM 5 CB LYS 1 .659 10.086 8.844 6.00 1.50 1LYZ 249

ATOM 6 CG LYS 1 .198 10.415 8.086 6.00 1.50 1LYZ 250

ATOM 7 CD LYS 1 -1.187 10.086 8.212 6.00 1.50 1LYZ 251

ATOM 8 CE LYS 1 -2.175 10.086 7.264 6.00 1.50 1LYZ 252

ATOM 9 NZ LYS 1 -3.527 9.869 7.288 7.00 1.50 1LYZ 253

ATOM 10 N VAL 2 2.637 12.722 7.707 7.00 1.50 1LYZ 254

#

_refine.entry_id 1CTW

_refine.ls_number_reflns_obs 11183

_refine.ls_number_reflns_all 11183

_refine.pdbx_ls_sigma_I 0.0

_refine.pdbx_ls_sigma_F 0.0

_refine.pdbx_data_cutoff_high_absF ?

_refine.pdbx_data_cutoff_low_absF ?

_refine.pdbx_data_cutoff_high_rms_absF ?

_refine.ls_d_res_low 30

_refine.ls_d_res_high 2.1

_refine.ls_percent_reflns_obs ?

_refine.ls_R_factor_obs 0.1720000

_refine.ls_R_factor_all 0.1720000

_refine.ls_R_factor_R_work 0.1720000

_refine.ls_R_factor_R_free ?

_refine.ls_R_factor_R_free_error ?

_refine.ls_R_factor_R_free_error_details ?

_refine.ls_percent_reflns_R_free ?

_refine.ls_number_reflns_R_free ?

_refine.ls_number_parameters ?

_refine.ls_number_restraints ?

_refine.occupancy_min ?

_refine.occupancy_max ?

_refine.B_iso_mean ?

_refine.aniso_B[1][1] ?






_refine.solvent_model_details ?

_refine.solvent_model_param_ksol ?

_refine.solvent_model_param_bsol ?

_refine.pdbx_ls_cross_valid_method ?

_refine.details ?

_refine.pdbx_starting_model ?

_refine.pdbx_method_to_determine_struct ?

_refine.pdbx_isotropic_thermal_model ?

_refine.pdbx_stereochemistry_target_values 'TNT PROTGEO'

_refine.pdbx_stereochem_target_val_spec_case ?

_refine.pdbx_R_Free_selection_details ?

_refine.pdbx_overall_ESU_R_Free ?

_refine.ls_redundancy_reflns_obs ?

_refine.B_iso_min ?

_refine.B_iso_max ?

#

loop_

_refine_ls_restr.type

_refine_ls_restr.dev_ideal

_refine_ls_restr.dev_ideal_target

_refine_ls_restr.weight

_refine_ls_restr.number

t_bond_d 0.019 ? ? ?

t_angle_deg 2.6 ? ? ?

t_dihedral_angle_d ? ? ? ?

t_incorr_chiral_ct ? ? ? ?

t_pseud_angle ? ? ? ?

t_trig_c_planes ? ? ? ?

t_gen_planes ? ? ? ?

t_it ? ? ? ?

t_nbd ? ? ? ?

_reflns.entry_id 1CTW

_reflns.observed_criterion_sigma_I 0.0

_reflns.observed_criterion_sigma_F 0.0

_reflns.d_resolution_low 30

_reflns.d_resolution_high 2.05

_reflns.number_obs 11183

_reflns.number_all 11183

_reflns.percent_possible_obs ?

_reflns.pdbx_Rmerge_I_obs 0.0880000

_reflns.pdbx_Rsym_value ?

_reflns.pdbx_netI_over_av_sigmaI 7.1

_reflns.B_iso_Wilson_estimate ?

_reflns.pdbx_redundancy 6.1

_reflns.R_free_details ?

_reflns.limit_h_max ?

_reflns.limit_h_min ?

_reflns.limit_k_max ?

_reflns.limit_k_min ?

_reflns.limit_l_max ?

_reflns.limit_l_min ?

_reflns.observed_criterion_F_max ?

_reflns.observed_criterion_F_min ?

#

_reflns_shell.d_res_high 2.05

_reflns_shell.d_res_low 2.10

_reflns_shell.percent_possible_all ?

_reflns_shell.Rmerge_I_obs 0.5100000

_reflns_shell.pdbx_Rsym_value ?

_reflns_shell.meanI_over_sigI_obs ?

_reflns_shell.pdbx_redundancy 6.9

_reflns_shell.percent_possible_obs ?

_reflns_shell.number_unique_all ?

#

Figure 1a

REMARK 3

REMARK 3 REFINEMENT. MOLECULAR DYNAMICS REFINEMENT BY THE METHOD OF

REMARK 3 A. BRUNGER, J. KURIYAN, AND M. KARPLUS (PROGRAM *XPLOR*).

REMARK 3 THE R VALUE IS 0.186 FOR ALL 42851 REFLECTIONS IN THE

REMARK 3 RESOLUTION RANGE 10 TO 1.8 ANGSTROMS.

Figure 1b

REMARK 3

REMARK 3 DATA USED IN REFINEMENT.

REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.8

REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 10.0

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) (%) : NULL

REMARK 3 NUMBER OF REFLECTIONS : 42851

Figure 2

_refine.ls_number_reflns_obs 42851

_refine.ndb_ls_sigma_F 0.0

_refine.ls_d_res_low 10.0

_refine.ls_d_res_high 1.8

_refine.ls_percent_reflns_obs 100.0

_refine.ls_R_Factor_obs 0.186

_refine.ls_R_Factor_all 0.186

structure analysis and representation

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