HEADER OXIDOREDUCTASE 10-MAR-14 4P3R
TITLE CRYOGENIC WT DHFR, TIME-AVERAGED ENSEMBLE
CAVEAT 4P3R NAP A 202 HAS WRONG CHIRALITY AT ATOM C3B
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE;
COMPND 3 CHAIN: A;
COMPND 4 EC: 1.5.1.3;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 3 ORGANISM_TAXID: 316385;
SOURCE 4 STRAIN: K12 / DH10B;
SOURCE 5 GENE: FOLA, ECDH10B_0049;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS ROSSMANN FOLD, OXIDOREDUCTASE
EXPDTA X-RAY DIFFRACTION
NUMMDL 250
AUTHOR D.A.KEEDY,H.VAN DEN BEDEM,J.S.FRASER
REVDAT 7 27-DEC-23 4P3R 1 REMARK
REVDAT 6 22-NOV-17 4P3R 1 COMPND REMARK
REVDAT 5 10-AUG-16 4P3R 1 REMARK
REVDAT 4 27-JUL-16 4P3R 1 REMARK
REVDAT 3 12-NOV-14 4P3R 1 KEYWDS
REVDAT 2 25-JUN-14 4P3R 1 JRNL
REVDAT 1 14-MAY-14 4P3R 0
JRNL AUTH D.A.KEEDY,H.VAN DEN BEDEM,D.A.SIVAK,G.A.PETSKO,D.RINGE,
JRNL AUTH 2 M.A.WILSON,J.S.FRASER
JRNL TITL CRYSTAL CRYOCOOLING DISTORTS CONFORMATIONAL HETEROGENEITY IN
JRNL TITL 2 A MODEL MICHAELIS COMPLEX OF DHFR.
JRNL REF STRUCTURE V. 22 899 2014
JRNL REFN ISSN 1878-4186
JRNL PMID 24882744
JRNL DOI 10.1016/J.STR.2014.04.016
REMARK 2
REMARK 2 RESOLUTION. 1.15 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PHENIX (PHENIX.ENSEMBLE_REFINEMENT: 1.8.4_1496)
REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN
REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,
REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,
REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,
REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON,
REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,
REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT
REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART
REMARK 3
REMARK 3 REFINEMENT TARGET : NULL
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.15
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 40.77
REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.340
REMARK 3 COMPLETENESS FOR RANGE (%) : 94.4
REMARK 3 NUMBER OF REFLECTIONS : 51212
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 R VALUE (WORKING + TEST SET) : 0.111
REMARK 3 R VALUE (WORKING SET) : 0.109
REMARK 3 FREE R VALUE : 0.136
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.070
REMARK 3 FREE R VALUE TEST SET COUNT : 2598
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS).
REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE
REMARK 3 1 40.7995 - 3.0691 1.00 2923 161 0.1323 0.1474
REMARK 3 2 3.0691 - 2.4361 1.00 2766 159 0.1153 0.1491
REMARK 3 3 2.4361 - 2.1282 1.00 2736 153 0.1086 0.1183
REMARK 3 4 2.1282 - 1.9336 1.00 2732 159 0.1026 0.1308
REMARK 3 5 1.9336 - 1.7950 1.00 2736 120 0.0972 0.1130
REMARK 3 6 1.7950 - 1.6892 1.00 2738 141 0.0929 0.1190
REMARK 3 7 1.6892 - 1.6046 1.00 2694 145 0.0913 0.1106
REMARK 3 8 1.6046 - 1.5347 1.00 2719 132 0.0911 0.1329
REMARK 3 9 1.5347 - 1.4756 1.00 2653 154 0.0949 0.1149
REMARK 3 10 1.4756 - 1.4247 1.00 2704 138 0.0944 0.1203
REMARK 3 11 1.4247 - 1.3802 1.00 2704 122 0.0963 0.1385
REMARK 3 12 1.3802 - 1.3407 1.00 2674 140 0.1002 0.1535
REMARK 3 13 1.3407 - 1.3054 1.00 2656 152 0.0998 0.1394
REMARK 3 14 1.3054 - 1.2736 1.00 2671 136 0.1035 0.1384
REMARK 3 15 1.2736 - 1.2446 0.97 2590 143 0.1113 0.1543
REMARK 3 16 1.2446 - 1.2181 0.88 2354 129 0.1252 0.1595
REMARK 3 17 1.2181 - 1.1937 0.79 2116 122 0.1263 0.1649
REMARK 3 18 1.1937 - 1.1712 0.72 1895 104 0.1290 0.1655
REMARK 3 19 1.1712 - 1.1503 0.58 1553 88 0.1361 0.2047
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL
REMARK 3 SOLVENT RADIUS : 0.80
REMARK 3 SHRINKAGE RADIUS : 0.60
REMARK 3 K_SOL : NULL
REMARK 3 B_SOL : NULL
REMARK 3
REMARK 3 ERROR ESTIMATES.
REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.040
REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 11.370
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL
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
REMARK 3 TWINNING INFORMATION.
REMARK 3 FRACTION: NULL
REMARK 3 OPERATOR: NULL
REMARK 3
REMARK 3 DEVIATIONS FROM IDEAL VALUES.
REMARK 3 RMSD COUNT
REMARK 3 BOND : 0.017 NULL
REMARK 3 ANGLE : 4.340 NULL
REMARK 3 CHIRALITY : 0.118 NULL
REMARK 3 PLANARITY : 0.012 NULL
REMARK 3 DIHEDRAL : 17.460 NULL
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : NULL
REMARK 3
REMARK 3 NCS DETAILS
REMARK 3 NUMBER OF NCS GROUPS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 4P3R COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-MAR-14.
REMARK 100 THE DEPOSITION ID IS D_1000200642.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 25-OCT-11
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 7.5
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : ALS
REMARK 200 BEAMLINE : 8.3.1
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.115869
REMARK 200 MONOCHROMATOR : KOHZU DUAL DOUBLE CRYSTAL
REMARK 200 MONOCHROMATOR
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS
REMARK 200 DATA SCALING SOFTWARE : SCALA
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 51212
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.150
REMARK 200 RESOLUTION RANGE LOW (A) : 50.000
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 94.4
REMARK 200 DATA REDUNDANCY : 4.900
REMARK 200 R MERGE (I) : NULL
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 22.6000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.15
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.19
REMARK 200 COMPLETENESS FOR SHELL (%) : 64.2
REMARK 200 DATA REDUNDANCY IN SHELL : NULL
REMARK 200 R MERGE FOR SHELL (I) : NULL
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: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: PHASER
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 40.83
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.08
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 100MM HEPES PH 7.5, 21% PEG8000, 200MM
REMARK 280 MGCL2, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X+1/2,-Y,Z+1/2
REMARK 290 3555 -X,Y+1/2,-Z+1/2
REMARK 290 4555 X+1/2,-Y+1/2,-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 -1.000000 0.000000 0.000000 17.02000
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 49.10000
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 22.41000
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 49.10000
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 17.02000
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 22.41000
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
REMARK 500 1 ARG A 98 CZ ARG A 98 NH1 0.086
REMARK 500 2 CYS A 152 CB CYS A 152 SG 0.142
REMARK 500 4 GLU A 101 CB GLU A 101 CG -0.136
REMARK 500 5 GLN A 108 CB GLN A 108 CG 0.163
REMARK 500 7 MET A 20 CB MET A 20 CG 0.193
REMARK 500 8 GLU A 157 CB GLU A 157 CG 0.144
REMARK 500 8 GLU A 157 CG GLU A 157 CD 0.144
REMARK 500 10 GLU A 101 CB GLU A 101 CG 0.138
REMARK 500 10 GLU A 101 CG GLU A 101 CD 0.093
REMARK 500 10 GLN A 108 CG GLN A 108 CD -0.165
REMARK 500 10 GLU A 120 CD GLU A 120 OE1 0.078
REMARK 500 10 GLU A 157 CB GLU A 157 CG -0.132
REMARK 500 11 GLU A 120 CB GLU A 120 CG 0.136
REMARK 500 11 GLU A 120 CG GLU A 120 CD 0.100
REMARK 500 12 GLU A 118 CG GLU A 118 CD -0.093
REMARK 500 13 GLU A 118 CB GLU A 118 CG -0.120
REMARK 500 13 GLU A 120 CB GLU A 120 CG -0.236
REMARK 500 13 GLU A 120 CG GLU A 120 CD 0.159
REMARK 500 13 GLU A 134 CB GLU A 134 CG -0.116
REMARK 500 14 GLU A 118 CB GLU A 118 CG 0.126
REMARK 500 19 ASP A 79 CB ASP A 79 CG 0.139
REMARK 500 21 GLU A 157 CB GLU A 157 CG 0.176
REMARK 500 23 GLU A 101 CG GLU A 101 CD 0.095
REMARK 500 24 MET A 20 CB MET A 20 CG 0.204
REMARK 500 24 ASP A 127 CB ASP A 127 CG 0.135
REMARK 500 24 GLU A 157 CB GLU A 157 CG 0.152
REMARK 500 25 GLU A 157 CB GLU A 157 CG 0.183
REMARK 500 25 GLU A 157 CG GLU A 157 CD 0.096
REMARK 500 26 ARG A 44 CG ARG A 44 CD -0.186
REMARK 500 28 SER A 49 CA SER A 49 CB 0.101
REMARK 500 29 ARG A 44 CB ARG A 44 CG 0.187
REMARK 500 29 GLU A 154 CB GLU A 154 CG 0.146
REMARK 500 30 LYS A 109 CD LYS A 109 CE 0.165
REMARK 500 31 ARG A 33 CD ARG A 33 NE 0.105
REMARK 500 31 ARG A 33 CZ ARG A 33 NH2 -0.081
REMARK 500 31 ARG A 44 CG ARG A 44 CD 0.250
REMARK 500 34 ARG A 44 CG ARG A 44 CD 0.186
REMARK 500 34 GLU A 101 CB GLU A 101 CG 0.119
REMARK 500 36 GLU A 101 CB GLU A 101 CG 0.156
REMARK 500 37 GLU A 120 CB GLU A 120 CG 0.126
REMARK 500 38 GLU A 120 CG GLU A 120 CD 0.092
REMARK 500 39 CYS A 85 CB CYS A 85 SG 0.108
REMARK 500 39 GLU A 120 CB GLU A 120 CG 0.181
REMARK 500 39 GLU A 120 CG GLU A 120 CD 0.101
REMARK 500 39 GLU A 120 CD GLU A 120 OE1 0.087
REMARK 500 40 ARG A 44 CG ARG A 44 CD 0.226
REMARK 500 40 GLU A 101 CB GLU A 101 CG 0.223
REMARK 500 40 GLU A 120 CB GLU A 120 CG 0.148
REMARK 500 41 ARG A 44 CG ARG A 44 CD 0.231
REMARK 500 41 GLU A 120 CB GLU A 120 CG 0.237
REMARK 500
REMARK 500 THIS ENTRY HAS 274 BOND DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 1 MET A 1 CB - CG - SD ANGL. DEV. = -19.6 DEGREES
REMARK 500 1 ARG A 98 CG - CD - NE ANGL. DEV. = -15.3 DEGREES
REMARK 500 1 ARG A 98 CD - NE - CZ ANGL. DEV. = 9.2 DEGREES
REMARK 500 1 ARG A 98 NE - CZ - NH1 ANGL. DEV. = 6.6 DEGREES
REMARK 500 1 ARG A 98 NE - CZ - NH2 ANGL. DEV. = -8.1 DEGREES
REMARK 500 1 VAL A 119 CB - CA - C ANGL. DEV. = -19.9 DEGREES
REMARK 500 2 ILE A 2 N - CA - C ANGL. DEV. = -18.6 DEGREES
REMARK 500 2 PRO A 21 C - N - CA ANGL. DEV. = 21.3 DEGREES
REMARK 500 2 PRO A 21 C - N - CD ANGL. DEV. = -18.9 DEGREES
REMARK 500 2 LEU A 36 CB - CG - CD1 ANGL. DEV. = -12.3 DEGREES
REMARK 500 2 ARG A 98 NE - CZ - NH2 ANGL. DEV. = 3.0 DEGREES
REMARK 500 2 ASP A 142 CB - CG - OD1 ANGL. DEV. = 6.7 DEGREES
REMARK 500 3 PRO A 21 C - N - CA ANGL. DEV. = 10.3 DEGREES
REMARK 500 4 MET A 20 CG - SD - CE ANGL. DEV. = -12.0 DEGREES
REMARK 500 5 MET A 20 CG - SD - CE ANGL. DEV. = -14.1 DEGREES
REMARK 500 5 ARG A 52 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 5 ASP A 87 CB - CA - C ANGL. DEV. = 13.0 DEGREES
REMARK 500 6 MET A 20 CA - CB - CG ANGL. DEV. = 11.4 DEGREES
REMARK 500 6 ARG A 158 NE - CZ - NH1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 7 PRO A 89 C - N - CA ANGL. DEV. = 9.3 DEGREES
REMARK 500 8 ASP A 79 CB - CG - OD1 ANGL. DEV. = -6.8 DEGREES
REMARK 500 8 ASP A 79 CB - CG - OD2 ANGL. DEV. = 8.3 DEGREES
REMARK 500 8 GLU A 157 OE1 - CD - OE2 ANGL. DEV. = -9.3 DEGREES
REMARK 500 8 ARG A 159 NE - CZ - NH2 ANGL. DEV. = -3.3 DEGREES
REMARK 500 9 ASP A 79 CB - CG - OD1 ANGL. DEV. = -9.2 DEGREES
REMARK 500 9 ASP A 79 CB - CG - OD2 ANGL. DEV. = 10.0 DEGREES
REMARK 500 9 ASP A 142 CB - CG - OD2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 9 GLU A 157 CA - CB - CG ANGL. DEV. = 15.0 DEGREES
REMARK 500 10 MET A 1 CB - CA - C ANGL. DEV. = 14.9 DEGREES
REMARK 500 10 ARG A 52 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 11 ARG A 52 NE - CZ - NH1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 11 ARG A 52 NE - CZ - NH2 ANGL. DEV. = -4.7 DEGREES
REMARK 500 12 PRO A 21 C - N - CA ANGL. DEV. = 13.5 DEGREES
REMARK 500 12 PRO A 66 C - N - CA ANGL. DEV. = 15.5 DEGREES
REMARK 500 12 PRO A 66 C - N - CD ANGL. DEV. = -15.2 DEGREES
REMARK 500 14 MET A 1 CG - SD - CE ANGL. DEV. = 18.0 DEGREES
REMARK 500 14 ASN A 18 CB - CA - C ANGL. DEV. = 15.8 DEGREES
REMARK 500 14 MET A 20 CB - CA - C ANGL. DEV. = 12.0 DEGREES
REMARK 500 15 PRO A 21 C - N - CA ANGL. DEV. = 12.2 DEGREES
REMARK 500 16 MET A 1 CB - CA - C ANGL. DEV. = 12.2 DEGREES
REMARK 500 16 PRO A 89 C - N - CA ANGL. DEV. = 9.4 DEGREES
REMARK 500 18 MET A 1 CB - CG - SD ANGL. DEV. = 20.1 DEGREES
REMARK 500 18 MET A 16 CG - SD - CE ANGL. DEV. = 9.8 DEGREES
REMARK 500 18 ASP A 132 CB - CG - OD2 ANGL. DEV. = 8.8 DEGREES
REMARK 500 19 PRO A 66 C - N - CA ANGL. DEV. = -10.4 DEGREES
REMARK 500 19 ASP A 79 CB - CG - OD1 ANGL. DEV. = 7.0 DEGREES
REMARK 500 19 LEU A 156 CA - CB - CG ANGL. DEV. = 19.2 DEGREES
REMARK 500 19 GLU A 157 CA - CB - CG ANGL. DEV. = 14.2 DEGREES
REMARK 500 20 ARG A 52 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 21 ASP A 87 CB - CG - OD1 ANGL. DEV. = 5.6 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 849 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 1 ASN A 18 31.48 74.80
REMARK 500 1 PRO A 21 49.45 -52.63
REMARK 500 1 ASP A 69 115.87 -171.19
REMARK 500 2 PRO A 21 57.87 -61.51
REMARK 500 2 ASP A 69 117.32 -166.52
REMARK 500 2 ASP A 142 135.51 -32.62
REMARK 500 3 ASN A 18 22.92 49.07
REMARK 500 3 PRO A 21 53.66 -103.10
REMARK 500 3 ASP A 69 114.98 -175.76
REMARK 500 4 PRO A 21 -35.48 -35.42
REMARK 500 4 PRO A 66 159.79 -49.41
REMARK 500 4 ASP A 69 115.06 -162.95
REMARK 500 4 ASP A 87 86.37 -44.71
REMARK 500 4 GLU A 118 61.76 -116.58
REMARK 500 5 ASP A 69 115.96 -162.32
REMARK 500 6 PRO A 21 -93.92 -50.55
REMARK 500 6 TRP A 22 157.15 -43.06
REMARK 500 6 PHE A 137 126.89 -177.67
REMARK 500 7 ASP A 69 110.97 -175.48
REMARK 500 7 ASP A 87 26.25 -59.62
REMARK 500 8 GLU A 17 69.81 20.92
REMARK 500 8 ASN A 18 9.45 87.91
REMARK 500 8 ARG A 52 153.67 179.56
REMARK 500 8 ASP A 69 113.40 -179.15
REMARK 500 8 ASP A 131 -19.50 -49.41
REMARK 500 9 TRP A 22 -178.98 -173.15
REMARK 500 9 ASP A 69 117.08 -165.97
REMARK 500 9 SER A 138 117.28 -160.49
REMARK 500 10 ASP A 69 115.48 -163.42
REMARK 500 10 GLU A 129 107.62 -56.09
REMARK 500 10 ALA A 143 158.32 -48.32
REMARK 500 11 PRO A 21 40.49 -78.32
REMARK 500 11 ASP A 69 109.36 -176.30
REMARK 500 12 ASN A 18 54.06 70.12
REMARK 500 12 PRO A 21 55.58 -95.21
REMARK 500 12 PRO A 66 136.24 -23.08
REMARK 500 12 ASP A 69 115.38 -161.97
REMARK 500 12 SER A 138 111.48 -161.07
REMARK 500 13 ASP A 69 114.65 -174.22
REMARK 500 13 ASP A 142 126.17 -21.49
REMARK 500 14 ASN A 18 36.43 90.26
REMARK 500 14 PRO A 21 47.73 -82.55
REMARK 500 14 TRP A 22 -174.91 -175.62
REMARK 500 14 ASN A 23 83.46 -150.52
REMARK 500 14 ASP A 69 113.96 -161.69
REMARK 500 14 PHE A 137 130.73 175.93
REMARK 500 14 SER A 138 113.61 -161.07
REMARK 500 14 ASP A 142 137.11 -39.27
REMARK 500 15 PRO A 21 41.75 -92.16
REMARK 500 15 ASP A 69 111.42 -172.32
REMARK 500
REMARK 500 THIS ENTRY HAS 976 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS
REMARK 500
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH
REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED
REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.
REMARK 500 MODEL OMEGA
REMARK 500 MET A 1 ILE A 2 1 145.08
REMARK 500 MET A 1 ILE A 2 3 121.85
REMARK 500 MET A 1 ILE A 2 4 139.41
REMARK 500 MET A 1 ILE A 2 5 146.05
REMARK 500 MET A 1 ILE A 2 8 -137.63
REMARK 500 HIS A 141 ASP A 142 13 141.49
REMARK 500 SER A 148 HIS A 149 22 149.71
REMARK 500 ALA A 19 MET A 20 25 149.06
REMARK 500 PRO A 21 TRP A 22 34 145.04
REMARK 500 PRO A 21 TRP A 22 35 145.91
REMARK 500 MET A 1 ILE A 2 41 -127.79
REMARK 500 GLY A 86 ASP A 87 46 -135.18
REMARK 500 MET A 1 ILE A 2 47 -127.78
REMARK 500 GLN A 65 PRO A 66 48 -148.78
REMARK 500 ALA A 19 MET A 20 53 143.63
REMARK 500 ALA A 19 MET A 20 57 144.52
REMARK 500 GLU A 118 VAL A 119 58 -129.79
REMARK 500 VAL A 119 GLU A 120 59 149.57
REMARK 500 MET A 20 PRO A 21 62 -143.56
REMARK 500 ALA A 19 MET A 20 65 127.11
REMARK 500 MET A 20 PRO A 21 65 -138.61
REMARK 500 ALA A 19 MET A 20 66 102.75
REMARK 500 MET A 20 PRO A 21 66 -143.71
REMARK 500 ALA A 19 MET A 20 67 78.45
REMARK 500 MET A 20 PRO A 21 67 -139.16
REMARK 500 ALA A 19 MET A 20 68 115.01
REMARK 500 MET A 1 ILE A 2 69 148.72
REMARK 500 MET A 1 ILE A 2 70 130.78
REMARK 500 MET A 1 ILE A 2 71 118.41
REMARK 500 ALA A 19 MET A 20 78 130.27
REMARK 500 MET A 1 ILE A 2 82 -142.38
REMARK 500 ALA A 19 MET A 20 83 -145.49
REMARK 500 MET A 20 PRO A 21 84 -148.45
REMARK 500 PRO A 21 TRP A 22 85 141.08
REMARK 500 MET A 1 ILE A 2 94 -124.77
REMARK 500 MET A 1 ILE A 2 96 -140.14
REMARK 500 GLU A 118 VAL A 119 96 -146.55
REMARK 500 MET A 1 ILE A 2 100 149.11
REMARK 500 MET A 20 PRO A 21 101 -147.80
REMARK 500 ASP A 87 VAL A 88 109 -145.96
REMARK 500 SER A 148 HIS A 149 109 149.73
REMARK 500 CYS A 85 GLY A 86 113 133.05
REMARK 500 CYS A 85 GLY A 86 114 121.87
REMARK 500 CYS A 85 GLY A 86 115 123.95
REMARK 500 PRO A 21 TRP A 22 120 140.55
REMARK 500 PRO A 21 TRP A 22 121 140.13
REMARK 500 TRP A 22 ASN A 23 121 136.68
REMARK 500 PRO A 21 TRP A 22 122 137.03
REMARK 500 TRP A 22 ASN A 23 122 136.08
REMARK 500 ASN A 23 LEU A 24 122 139.10
REMARK 500
REMARK 500 THIS ENTRY HAS 145 NON CIS, NON-TRANS OMEGA OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 57 ARG A 44 0.07 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY
REMARK 500
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 500 I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI ANGLE
REMARK 500 66 ALA A 19 10.72
REMARK 500 67 ALA A 19 16.22
REMARK 500 68 ALA A 19 10.91
REMARK 500 15 CYS A 85 -10.12
REMARK 500 20 ASN A 23 -11.09
REMARK 500 24 PRO A 21 11.95
REMARK 500 38 ALA A 19 -11.59
REMARK 500 87 ASN A 18 -12.83
REMARK 500 13 MET A 20 -13.82
REMARK 500
REMARK 500 REMARK: NULL
REMARK 525
REMARK 525 SOLVENT
REMARK 525
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE
REMARK 525 NUMBER; I=INSERTION CODE):
REMARK 525
REMARK 525 M RES CSSEQI
REMARK 525 HOH A 453 DISTANCE = 5.93 ANGSTROMS
REMARK 525 HOH A 470 DISTANCE = 6.49 ANGSTROMS
REMARK 525 HOH A 454 DISTANCE = 6.07 ANGSTROMS
REMARK 525 HOH A 469 DISTANCE = 6.16 ANGSTROMS
REMARK 525 HOH A 461 DISTANCE = 5.90 ANGSTROMS
REMARK 525 HOH A 495 DISTANCE = 6.77 ANGSTROMS
REMARK 525 HOH A 436 DISTANCE = 5.85 ANGSTROMS
REMARK 525 HOH A 476 DISTANCE = 5.89 ANGSTROMS
REMARK 525 HOH A 479 DISTANCE = 6.24 ANGSTROMS
REMARK 525 HOH A 477 DISTANCE = 6.03 ANGSTROMS
REMARK 525 HOH A 458 DISTANCE = 5.86 ANGSTROMS
REMARK 525 HOH A 464 DISTANCE = 6.22 ANGSTROMS
REMARK 525 HOH A 446 DISTANCE = 6.09 ANGSTROMS
REMARK 525 HOH A 436 DISTANCE = 6.29 ANGSTROMS
REMARK 525 HOH A 460 DISTANCE = 6.15 ANGSTROMS
REMARK 525 HOH A 490 DISTANCE = 6.58 ANGSTROMS
REMARK 525 HOH A 474 DISTANCE = 5.96 ANGSTROMS
REMARK 525 HOH A 453 DISTANCE = 6.18 ANGSTROMS
REMARK 525 HOH A 457 DISTANCE = 5.97 ANGSTROMS
REMARK 525 HOH A 491 DISTANCE = 6.18 ANGSTROMS
REMARK 525 HOH A 473 DISTANCE = 6.44 ANGSTROMS
REMARK 525 HOH A 490 DISTANCE = 6.42 ANGSTROMS
REMARK 525 HOH A 477 DISTANCE = 7.00 ANGSTROMS
REMARK 525 HOH A 486 DISTANCE = 6.13 ANGSTROMS
REMARK 525 HOH A 446 DISTANCE = 6.02 ANGSTROMS
REMARK 525 HOH A 471 DISTANCE = 6.60 ANGSTROMS
REMARK 525 HOH A 501 DISTANCE = 6.71 ANGSTROMS
REMARK 525 HOH A 478 DISTANCE = 6.19 ANGSTROMS
REMARK 525 HOH A 440 DISTANCE = 5.97 ANGSTROMS
REMARK 525 HOH A 468 DISTANCE = 5.81 ANGSTROMS
REMARK 525 HOH A 489 DISTANCE = 5.99 ANGSTROMS
REMARK 525 HOH A 460 DISTANCE = 5.96 ANGSTROMS
REMARK 525 HOH A 469 DISTANCE = 5.85 ANGSTROMS
REMARK 525 HOH A 447 DISTANCE = 5.88 ANGSTROMS
REMARK 525 HOH A 453 DISTANCE = 5.90 ANGSTROMS
REMARK 525 HOH A 495 DISTANCE = 6.89 ANGSTROMS
REMARK 525 HOH A 453 DISTANCE = 5.85 ANGSTROMS
REMARK 525 HOH A 481 DISTANCE = 5.81 ANGSTROMS
REMARK 525 HOH A 456 DISTANCE = 6.04 ANGSTROMS
REMARK 525 HOH A 444 DISTANCE = 6.26 ANGSTROMS
REMARK 525 HOH A 441 DISTANCE = 6.01 ANGSTROMS
REMARK 525 HOH A 460 DISTANCE = 5.86 ANGSTROMS
REMARK 525 HOH A 454 DISTANCE = 6.19 ANGSTROMS
REMARK 525 HOH A 503 DISTANCE = 6.11 ANGSTROMS
REMARK 525 HOH A 464 DISTANCE = 6.32 ANGSTROMS
REMARK 525 HOH A 483 DISTANCE = 5.95 ANGSTROMS
REMARK 525 HOH A 443 DISTANCE = 6.25 ANGSTROMS
REMARK 525 HOH A 428 DISTANCE = 5.86 ANGSTROMS
REMARK 525 HOH A 453 DISTANCE = 6.05 ANGSTROMS
REMARK 525 HOH A 482 DISTANCE = 5.92 ANGSTROMS
REMARK 525 HOH A 490 DISTANCE = 5.83 ANGSTROMS
REMARK 525 HOH A 452 DISTANCE = 5.86 ANGSTROMS
REMARK 525 HOH A 473 DISTANCE = 5.81 ANGSTROMS
REMARK 525 HOH A 476 DISTANCE = 6.27 ANGSTROMS
REMARK 525 HOH A 485 DISTANCE = 5.86 ANGSTROMS
REMARK 525 HOH A 468 DISTANCE = 6.24 ANGSTROMS
REMARK 525 HOH A 477 DISTANCE = 5.99 ANGSTROMS
REMARK 525 HOH A 497 DISTANCE = 6.44 ANGSTROMS
REMARK 525 HOH A 483 DISTANCE = 6.38 ANGSTROMS
REMARK 525 HOH A 461 DISTANCE = 5.83 ANGSTROMS
REMARK 525 HOH A 481 DISTANCE = 5.83 ANGSTROMS
REMARK 525 HOH A 453 DISTANCE = 5.86 ANGSTROMS
REMARK 525 HOH A 464 DISTANCE = 6.28 ANGSTROMS
REMARK 525 HOH A 495 DISTANCE = 6.73 ANGSTROMS
REMARK 525 HOH A 432 DISTANCE = 6.60 ANGSTROMS
REMARK 525 HOH A 446 DISTANCE = 6.10 ANGSTROMS
REMARK 525 HOH A 477 DISTANCE = 5.85 ANGSTROMS
REMARK 525 HOH A 483 DISTANCE = 5.81 ANGSTROMS
REMARK 525 HOH A 439 DISTANCE = 5.99 ANGSTROMS
REMARK 525 HOH A 493 DISTANCE = 6.93 ANGSTROMS
REMARK 525 HOH A 479 DISTANCE = 5.81 ANGSTROMS
REMARK 525 HOH A 440 DISTANCE = 6.79 ANGSTROMS
REMARK 525 HOH A 438 DISTANCE = 7.30 ANGSTROMS
REMARK 525 HOH A 473 DISTANCE = 6.55 ANGSTROMS
REMARK 525 HOH A 456 DISTANCE = 6.61 ANGSTROMS
REMARK 525 HOH A 461 DISTANCE = 6.36 ANGSTROMS
REMARK 525 HOH A 454 DISTANCE = 6.00 ANGSTROMS
REMARK 525 HOH A 473 DISTANCE = 6.19 ANGSTROMS
REMARK 525 HOH A 482 DISTANCE = 6.25 ANGSTROMS
REMARK 525 HOH A 471 DISTANCE = 6.15 ANGSTROMS
REMARK 525 HOH A 459 DISTANCE = 6.42 ANGSTROMS
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 4KJK RELATED DB: PDB
REMARK 900 CORRESPONDING MULTICONFORMER MODEL.
REMARK 900 RELATED ID: 4P3R RELATED DB: PDB
REMARK 900 TIME-AVERAGED ENSEMBLE MODEL
DBREF 4P3R A 1 159 UNP B1XC49 B1XC49_ECODH 1 159
SEQRES 1 A 159 MET ILE SER LEU ILE ALA ALA LEU ALA VAL ASP ARG VAL
SEQRES 2 A 159 ILE GLY MET GLU ASN ALA MET PRO TRP ASN LEU PRO ALA
SEQRES 3 A 159 ASP LEU ALA TRP PHE LYS ARG ASN THR LEU ASN LYS PRO
SEQRES 4 A 159 VAL ILE MET GLY ARG HIS THR TRP GLU SER ILE GLY ARG
SEQRES 5 A 159 PRO LEU PRO GLY ARG LYS ASN ILE ILE LEU SER SER GLN
SEQRES 6 A 159 PRO GLY THR ASP ASP ARG VAL THR TRP VAL LYS SER VAL
SEQRES 7 A 159 ASP GLU ALA ILE ALA ALA CYS GLY ASP VAL PRO GLU ILE
SEQRES 8 A 159 MET VAL ILE GLY GLY GLY ARG VAL TYR GLU GLN PHE LEU
SEQRES 9 A 159 PRO LYS ALA GLN LYS LEU TYR LEU THR HIS ILE ASP ALA
SEQRES 10 A 159 GLU VAL GLU GLY ASP THR HIS PHE PRO ASP TYR GLU PRO
SEQRES 11 A 159 ASP ASP TRP GLU SER VAL PHE SER GLU PHE HIS ASP ALA
SEQRES 12 A 159 ASP ALA GLN ASN SER HIS SER TYR CYS PHE GLU ILE LEU
SEQRES 13 A 159 GLU ARG ARG
HET FOL A 201 49
HET NAP A 202 69
HETNAM FOL FOLIC ACID
HETNAM NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
HETSYN NAP 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
FORMUL 2 FOL C19 H19 N7 O6
FORMUL 3 NAP C21 H28 N7 O17 P3
FORMUL 4 HOH *200(H2 O)
HELIX 1 AA1 ALA A 9 ASP A 11 5 3
HELIX 2 AA2 LEU A 24 LEU A 36 1 13
HELIX 3 AA3 ARG A 44 GLY A 51 1 8
HELIX 4 AA4 SER A 77 GLY A 86 1 10
HELIX 5 AA5 GLY A 96 LEU A 104 1 9
HELIX 6 AA6 PRO A 105 ALA A 107 5 3
HELIX 7 AA7 GLU A 129 ASP A 131 5 3
SHEET 1 AA1 8 THR A 73 VAL A 75 0
SHEET 2 AA1 8 ASN A 59 LEU A 62 1 N ILE A 61 O THR A 73
SHEET 3 AA1 8 VAL A 40 GLY A 43 1 N MET A 42 O LEU A 62
SHEET 4 AA1 8 ILE A 91 VAL A 93 1 O MET A 92 N ILE A 41
SHEET 5 AA1 8 ILE A 2 LEU A 8 1 N SER A 3 O VAL A 93
SHEET 6 AA1 8 LYS A 109 ILE A 115 1 O ILE A 115 N LEU A 8
SHEET 7 AA1 8 TYR A 151 ARG A 158 -1 O GLU A 154 N LEU A 112
SHEET 8 AA1 8 TRP A 133 HIS A 141 -1 N HIS A 141 O TYR A 151
SHEET 1 AA2 2 VAL A 13 GLY A 15 0
SHEET 2 AA2 2 THR A 123 HIS A 124 -1 O THR A 123 N ILE A 14
CRYST1 34.040 44.820 98.200 90.00 90.00 90.00 P 21 21 21 4
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 0.029377 0.000000 0.000000 0.00000
SCALE2 0.000000 0.022311 0.000000 0.00000
SCALE3 0.000000 0.000000 0.010183 0.00000
MODEL 1
(ATOM LINES ARE NOT SHOWN.)
END
