--- /dev/null
+HEADER IRON-SULFUR PROTEIN 19-MAR-98 1A70
+TITLE SPINACH FERREDOXIN
+COMPND MOL_ID: 1;
+COMPND 2 MOLECULE: FERREDOXIN;
+COMPND 3 CHAIN: A;
+COMPND 4 ENGINEERED: YES;
+COMPND 5 MUTATION: YES
+SOURCE MOL_ID: 1;
+SOURCE 2 ORGANISM_SCIENTIFIC: SPINACIA OLERACEA;
+SOURCE 3 ORGANISM_COMMON: SPINACH;
+SOURCE 4 ORGANISM_TAXID: 3562;
+SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
+SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562
+KEYWDS IRON-SULFUR PROTEIN, PHOTOSYNTHESIS, ELECTRON TRANSPORT
+EXPDTA X-RAY DIFFRACTION
+AUTHOR C.BINDA,A.CODA,A.MATTEVI,A.ALIVERTI,G.ZANETTI
+REVDAT 3 24-FEB-09 1A70 1 VERSN
+REVDAT 2 13-JAN-99 1A70 3 ATOM SOURCE COMPND REMARK
+REVDAT 2 2 3 HETATM JRNL KEYWDS TER
+REVDAT 2 3 3 CONECT
+REVDAT 1 25-NOV-98 1A70 0
+JRNL AUTH C.BINDA,A.CODA,A.ALIVERTI,G.ZANETTI,A.MATTEVI
+JRNL TITL STRUCTURE OF THE MUTANT E92K OF [2FE-2S]
+JRNL TITL 2 FERREDOXIN I FROM SPINACIA OLERACEA AT 1.7 A
+JRNL TITL 3 RESOLUTION.
+JRNL REF ACTA CRYSTALLOGR.,SECT.D V. 54 1353 1998
+JRNL REFN ISSN 0907-4449
+JRNL PMID 10089511
+JRNL DOI 10.1107/S0907444998005137
+REMARK 1
+REMARK 2
+REMARK 2 RESOLUTION. 1.70 ANGSTROMS.
+REMARK 3
+REMARK 3 REFINEMENT.
+REMARK 3 PROGRAM : TNT V. 5-D
+REMARK 3 AUTHORS : TRONRUD,TEN EYCK,MATTHEWS
+REMARK 3
+REMARK 3 DATA USED IN REFINEMENT.
+REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70
+REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 100.00
+REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000
+REMARK 3 COMPLETENESS FOR RANGE (%) : 97.6
+REMARK 3 NUMBER OF REFLECTIONS : 11755
+REMARK 3
+REMARK 3 USING DATA ABOVE SIGMA CUTOFF.
+REMARK 3 CROSS-VALIDATION METHOD : A POSTERIORI
+REMARK 3 FREE R VALUE TEST SET SELECTION : EVERY 10TH REFLECTION
+REMARK 3 R VALUE (WORKING + TEST SET) : 0.190
+REMARK 3 R VALUE (WORKING SET) : 0.182
+REMARK 3 FREE R VALUE : 0.200
+REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.000
+REMARK 3 FREE R VALUE TEST SET COUNT : 1090
+REMARK 3
+REMARK 3 USING ALL DATA, NO SIGMA CUTOFF.
+REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : 0.2010
+REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.1960
+REMARK 3 FREE R VALUE (NO CUTOFF) : 0.259
+REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 10.00
+REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : 1176
+REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 11755
+REMARK 3
+REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
+REMARK 3 PROTEIN ATOMS : 732
+REMARK 3 NUCLEIC ACID ATOMS : 0
+REMARK 3 HETEROGEN ATOMS : 4
+REMARK 3 SOLVENT ATOMS : 81
+REMARK 3
+REMARK 3 WILSON B VALUE (FROM FCALC, A**2) : 5.100
+REMARK 3
+REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT
+REMARK 3 BOND LENGTHS (A) : 0.019 ; 70.000; 620
+REMARK 3 BOND ANGLES (DEGREES) : 2.994 ; 90.000; 855
+REMARK 3 TORSION ANGLES (DEGREES) : 18.500; 0.000 ; 300
+REMARK 3 PSEUDOROTATION ANGLES (DEGREES) : NULL ; NULL ; NULL
+REMARK 3 TRIGONAL CARBON PLANES (A) : 0.021 ; 70.000; 13
+REMARK 3 GENERAL PLANES (A) : 0.021 ; 240.000; 94
+REMARK 3 ISOTROPIC THERMAL FACTORS (A**2) : 4.300 ; 2.100 ; 620
+REMARK 3 NON-BONDED CONTACTS (A) : 0.039 ; 125.000; 9
+REMARK 3
+REMARK 3 INCORRECT CHIRAL-CENTERS (COUNT) : NULL
+REMARK 3
+REMARK 3 BULK SOLVENT MODELING.
+REMARK 3 METHOD USED : BABINET SCALING
+REMARK 3 KSOL : 0.80
+REMARK 3 BSOL : 150.00
+REMARK 3
+REMARK 3 RESTRAINT LIBRARIES.
+REMARK 3 STEREOCHEMISTRY : TNT PROTGEO
+REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS : TNT BCORREL V1.0
+REMARK 3
+REMARK 3 OTHER REFINEMENT REMARKS: NULL
+REMARK 4
+REMARK 4 1A70 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
+REMARK 100
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
+REMARK 200
+REMARK 200 EXPERIMENTAL DETAILS
+REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
+REMARK 200 DATE OF DATA COLLECTION : JUN-96
+REMARK 200 TEMPERATURE (KELVIN) : 293
+REMARK 200 PH : 7.5
+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 RUH2R
+REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
+REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418
+REMARK 200 MONOCHROMATOR : GRAPHITE(002)
+REMARK 200 OPTICS : MIRRORS
+REMARK 200
+REMARK 200 DETECTOR TYPE : IMAGE PLATE
+REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH
+REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM
+REMARK 200 DATA SCALING SOFTWARE : AGROVATA
+REMARK 200
+REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 11755
+REMARK 200 RESOLUTION RANGE HIGH (A) : 1.700
+REMARK 200 RESOLUTION RANGE LOW (A) : NULL
+REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000
+REMARK 200
+REMARK 200 OVERALL.
+REMARK 200 COMPLETENESS FOR RANGE (%) : 97.6
+REMARK 200 DATA REDUNDANCY : 2.500
+REMARK 200 R MERGE (I) : 0.07800
+REMARK 200 R SYM (I) : 0.11200
+REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 10.0000
+REMARK 200
+REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
+REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.70
+REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.80
+REMARK 200 COMPLETENESS FOR SHELL (%) : 68.0
+REMARK 200 DATA REDUNDANCY IN SHELL : 2.50
+REMARK 200 R MERGE FOR SHELL (I) : 0.20200
+REMARK 200 R SYM FOR SHELL (I) : 0.30500
+REMARK 200 <I/SIGMA(I)> FOR SHELL : 2.000
+REMARK 200
+REMARK 200 DIFFRACTION PROTOCOL: NULL
+REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
+REMARK 200 SOFTWARE USED: AMORE
+REMARK 200 STARTING MODEL: PDB ENTRY 1FRR
+REMARK 200
+REMARK 200 REMARK: NULL
+REMARK 280
+REMARK 280 CRYSTAL
+REMARK 280 SOLVENT CONTENT, VS (%): 50.00
+REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.50
+REMARK 280
+REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN WAS CRYSTALLIZED FROM 2.6M
+REMARK 280 AMMONIUM SULPHATE IN 50MM PHOSPHATE BUFFER, PH 7.5
+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 15.50000
+REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
+REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 41.76000
+REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
+REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 19.59000
+REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 41.76000
+REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 15.50000
+REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 19.59000
+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 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 ASP A 20 CB - CG - OD2 ANGL. DEV. = -6.8 DEGREES
+REMARK 500 ASP A 34 CB - CG - OD1 ANGL. DEV. = 6.1 DEGREES
+REMARK 500 ASP A 34 CB - CG - OD2 ANGL. DEV. = -5.9 DEGREES
+REMARK 500 ARG A 40 NE - CZ - NH2 ANGL. DEV. = -4.7 DEGREES
+REMARK 500 ASP A 59 CB - CG - OD2 ANGL. DEV. = -5.6 DEGREES
+REMARK 500 ASP A 65 CB - CG - OD1 ANGL. DEV. = 5.7 DEGREES
+REMARK 500 ASP A 84 CB - CG - OD1 ANGL. DEV. = 12.2 DEGREES
+REMARK 500 ASP A 84 CB - CG - OD2 ANGL. DEV. = -14.6 DEGREES
+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 SER A 38 -77.42 -141.70
+REMARK 500
+REMARK 500 REMARK: NULL
+REMARK 500
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY
+REMARK 500 SUBTOPIC: CHIRAL CENTERS
+REMARK 500
+REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL
+REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY
+REMARK 500 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: (11X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)
+REMARK 500
+REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS
+REMARK 500 ALA A 1 115.2 ALPHA-CARBON
+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 A1653 DISTANCE = 5.18 ANGSTROMS
+REMARK 525 HOH A1666 DISTANCE = 5.57 ANGSTROMS
+REMARK 525 HOH A1680 DISTANCE = 8.72 ANGSTROMS
+REMARK 800
+REMARK 800 SITE
+REMARK 800 SITE_IDENTIFIER: AC1
+REMARK 800 EVIDENCE_CODE: SOFTWARE
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FES A 1602
+DBREF 1A70 A 1 97 UNP P00221 FER1_SPIOL 51 147
+SEQADV 1A70 LYS A 92 UNP P00221 GLU 142 ENGINEERED
+SEQRES 1 A 97 ALA ALA TYR LYS VAL THR LEU VAL THR PRO THR GLY ASN
+SEQRES 2 A 97 VAL GLU PHE GLN CYS PRO ASP ASP VAL TYR ILE LEU ASP
+SEQRES 3 A 97 ALA ALA GLU GLU GLU GLY ILE ASP LEU PRO TYR SER CYS
+SEQRES 4 A 97 ARG ALA GLY SER CYS SER SER CYS ALA GLY LYS LEU LYS
+SEQRES 5 A 97 THR GLY SER LEU ASN GLN ASP ASP GLN SER PHE LEU ASP
+SEQRES 6 A 97 ASP ASP GLN ILE ASP GLU GLY TRP VAL LEU THR CYS ALA
+SEQRES 7 A 97 ALA TYR PRO VAL SER ASP VAL THR ILE GLU THR HIS LYS
+SEQRES 8 A 97 LYS GLU GLU LEU THR ALA
+HET FES A1602 4
+HETNAM FES FE2/S2 (INORGANIC) CLUSTER
+FORMUL 2 FES FE2 S2
+FORMUL 3 HOH *81(H2 O)
+HELIX 1 1 ILE A 24 GLU A 30 1 7
+HELIX 2 2 ASP A 66 GLU A 71 1 6
+HELIX 3 3 THR A 76 ALA A 78 5 3
+HELIX 4 4 LYS A 92 GLU A 94 5 3
+SHEET 1 A 5 GLY A 12 PRO A 19 0
+SHEET 2 A 5 ALA A 2 THR A 9 -1 N THR A 9 O GLY A 12
+SHEET 3 A 5 VAL A 85 GLU A 88 1 N VAL A 85 O THR A 6
+SHEET 4 A 5 ALA A 48 THR A 53 -1 N THR A 53 O THR A 86
+SHEET 5 A 5 TRP A 73 LEU A 75 -1 N VAL A 74 O GLY A 49
+LINK FE1 FES A1602 SG CYS A 39 1555 1555 2.32
+LINK FE1 FES A1602 SG CYS A 44 1555 1555 2.28
+LINK FE2 FES A1602 SG CYS A 47 1555 1555 2.36
+LINK FE2 FES A1602 SG CYS A 77 1555 1555 2.27
+SITE 1 AC1 8 SER A 38 CYS A 39 ARG A 40 GLY A 42
+SITE 2 AC1 8 SER A 43 CYS A 44 CYS A 47 CYS A 77
+CRYST1 31.000 39.180 83.520 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 0.032258 0.000000 0.000000 0.00000
+SCALE2 0.000000 0.025523 0.000000 0.00000
+SCALE3 0.000000 0.000000 0.011973 0.00000
+ATOM 1 N ALA A 1 1.578 -4.284 5.235 1.00 64.26 N
+ATOM 2 CA ALA A 1 2.384 -5.448 5.549 1.00 56.75 C
+ATOM 3 C ALA A 1 3.756 -4.955 5.925 1.00 52.65 C
+ATOM 4 O ALA A 1 3.885 -4.610 7.073 1.00 48.15 O
+ATOM 5 CB ALA A 1 1.801 -6.118 6.780 1.00 57.60 C
+ATOM 6 N ALA A 2 4.702 -4.829 4.989 1.00 44.72 N
+ATOM 7 CA ALA A 2 6.033 -4.319 5.297 1.00 39.74 C
+ATOM 8 C ALA A 2 6.471 -3.432 4.151 1.00 38.97 C
+ATOM 9 O ALA A 2 6.000 -3.558 3.005 1.00 35.65 O
+ATOM 10 CB ALA A 2 6.977 -5.471 5.509 1.00 39.07 C
+ATOM 11 N TYR A 3 7.381 -2.517 4.408 1.00 35.77 N
+ATOM 12 CA TYR A 3 7.706 -1.626 3.320 1.00 34.41 C
+ATOM 13 C TYR A 3 9.186 -1.384 3.280 1.00 33.59 C
+ATOM 14 O TYR A 3 9.923 -1.779 4.188 1.00 31.95 O
+ATOM 15 CB TYR A 3 6.953 -0.249 3.319 1.00 39.83 C
+ATOM 16 CG TYR A 3 5.433 -0.309 3.472 1.00 45.38 C
+ATOM 17 CD1 TYR A 3 4.627 -0.464 2.343 1.00 44.25 C
+ATOM 18 CD2 TYR A 3 4.849 -0.181 4.741 1.00 42.82 C
+ATOM 19 CE1 TYR A 3 3.235 -0.498 2.478 1.00 44.87 C
+ATOM 20 CE2 TYR A 3 3.455 -0.215 4.877 1.00 31.11 C
+ATOM 21 CZ TYR A 3 2.650 -0.374 3.744 1.00 36.82 C
+ATOM 22 OH TYR A 3 1.297 -0.407 3.867 1.00 45.94 O
+ATOM 23 N LYS A 4 9.588 -0.749 2.216 1.00 25.97 N
+ATOM 24 CA LYS A 4 10.996 -0.492 1.999 1.00 26.02 C
+ATOM 25 C LYS A 4 11.389 0.887 2.512 1.00 27.15 C
+ATOM 26 O LYS A 4 10.856 1.920 2.077 1.00 29.78 O
+ATOM 27 CB LYS A 4 11.330 -0.599 0.521 1.00 28.74 C
+ATOM 28 CG LYS A 4 12.767 -0.182 0.231 1.00 41.18 C
+ATOM 29 CD LYS A 4 13.579 -1.258 -0.483 1.00 65.99 C
+ATOM 30 CE LYS A 4 13.898 -2.462 0.403 1.00 71.21 C
+ATOM 31 NZ LYS A 4 15.116 -3.169 -0.011 1.00100.00 N
+ATOM 32 N VAL A 5 12.331 0.863 3.439 1.00 25.81 N
+ATOM 33 CA VAL A 5 12.856 2.091 4.022 1.00 21.97 C
+ATOM 34 C VAL A 5 14.205 2.397 3.480 1.00 24.32 C
+ATOM 35 O VAL A 5 15.049 1.515 3.638 1.00 28.20 O
+ATOM 36 CB VAL A 5 12.952 2.019 5.546 1.00 26.13 C
+ATOM 37 CG1 VAL A 5 13.589 3.279 6.154 1.00 24.03 C
+ATOM 38 CG2 VAL A 5 11.587 1.886 6.220 1.00 28.00 C
+ATOM 39 N THR A 6 14.446 3.585 2.881 1.00 23.42 N
+ATOM 40 CA THR A 6 15.819 3.958 2.510 1.00 22.77 C
+ATOM 41 C THR A 6 16.295 5.055 3.506 1.00 27.61 C
+ATOM 42 O THR A 6 15.661 6.102 3.654 1.00 28.00 O
+ATOM 43 CB THR A 6 15.821 4.529 1.094 1.00 26.23 C
+ATOM 44 OG1 THR A 6 15.370 3.515 0.217 1.00 27.15 O
+ATOM 45 CG2 THR A 6 17.230 4.964 0.813 1.00 27.17 C
+ATOM 46 N LEU A 7 17.379 4.897 4.238 1.00 20.82 N
+ATOM 47 CA LEU A 7 17.815 5.979 5.096 1.00 18.17 C
+ATOM 48 C LEU A 7 19.102 6.537 4.478 1.00 26.80 C
+ATOM 49 O LEU A 7 20.054 5.815 4.166 1.00 31.28 O
+ATOM 50 CB LEU A 7 18.204 5.474 6.533 1.00 24.27 C
+ATOM 51 CG LEU A 7 17.064 4.808 7.373 1.00 25.99 C
+ATOM 52 CD1 LEU A 7 17.597 4.132 8.670 1.00 28.24 C
+ATOM 53 CD2 LEU A 7 15.847 5.760 7.582 1.00 23.18 C
+ATOM 54 N VAL A 8 19.178 7.825 4.390 1.00 24.64 N
+ATOM 55 CA VAL A 8 20.351 8.582 3.937 1.00 24.53 C
+ATOM 56 C VAL A 8 21.067 9.037 5.189 1.00 25.60 C
+ATOM 57 O VAL A 8 20.609 10.034 5.788 1.00 24.85 O
+ATOM 58 CB VAL A 8 19.949 9.817 3.074 1.00 26.13 C
+ATOM 59 CG1 VAL A 8 21.154 10.667 2.669 1.00 26.51 C
+ATOM 60 CG2 VAL A 8 19.153 9.301 1.862 1.00 23.87 C
+ATOM 61 N THR A 9 22.132 8.282 5.580 1.00 23.15 N
+ATOM 62 CA THR A 9 22.863 8.664 6.790 1.00 23.40 C
+ATOM 63 C THR A 9 24.173 9.314 6.438 1.00 33.13 C
+ATOM 64 O THR A 9 24.654 9.241 5.303 1.00 31.04 O
+ATOM 65 CB THR A 9 23.218 7.469 7.641 1.00 29.07 C
+ATOM 66 OG1 THR A 9 24.437 6.916 7.123 1.00 34.25 O
+ATOM 67 CG2 THR A 9 22.097 6.424 7.576 1.00 23.85 C
+ATOM 68 N PRO A 10 24.773 9.907 7.443 1.00 32.74 N
+ATOM 69 CA PRO A 10 26.012 10.626 7.192 1.00 40.21 C
+ATOM 70 C PRO A 10 27.145 9.843 6.552 1.00 39.02 C
+ATOM 71 O PRO A 10 27.994 10.367 5.811 1.00 40.41 O
+ATOM 72 CB PRO A 10 26.365 11.354 8.512 1.00 40.85 C
+ATOM 73 CG PRO A 10 25.100 11.360 9.383 1.00 38.81 C
+ATOM 74 CD PRO A 10 24.169 10.310 8.772 1.00 29.25 C
+ATOM 75 N THR A 11 27.149 8.583 6.860 1.00 29.69 N
+ATOM 76 CA THR A 11 28.191 7.741 6.370 1.00 31.68 C
+ATOM 77 C THR A 11 27.680 6.836 5.253 1.00 40.26 C
+ATOM 78 O THR A 11 28.315 5.815 4.937 1.00 32.78 O
+ATOM 79 CB THR A 11 28.745 6.892 7.546 1.00 35.16 C
+ATOM 80 OG1 THR A 11 27.737 6.011 8.077 1.00 41.86 O
+ATOM 81 CG2 THR A 11 29.280 7.785 8.637 1.00 34.63 C
+ATOM 82 N GLY A 12 26.479 7.095 4.715 1.00 29.29 N
+ATOM 83 CA GLY A 12 26.019 6.151 3.680 1.00 27.67 C
+ATOM 84 C GLY A 12 24.548 5.765 3.657 1.00 31.61 C
+ATOM 85 O GLY A 12 23.861 5.746 4.657 1.00 27.16 O
+ATOM 86 N ASN A 13 24.028 5.411 2.492 1.00 27.49 N
+ATOM 87 CA ASN A 13 22.641 4.967 2.352 1.00 28.15 C
+ATOM 88 C ASN A 13 22.472 3.508 2.820 1.00 34.35 C
+ATOM 89 O ASN A 13 23.261 2.592 2.523 1.00 34.29 O
+ATOM 90 CB ASN A 13 22.229 5.041 0.859 1.00 22.27 C
+ATOM 91 CG ASN A 13 22.215 6.448 0.279 1.00 28.56 C
+ATOM 92 OD1 ASN A 13 22.151 7.484 0.966 1.00 29.38 O
+ATOM 93 ND2 ASN A 13 22.260 6.532 -1.054 1.00 29.02 N
+ATOM 94 N VAL A 14 21.376 3.154 3.448 1.00 24.93 N
+ATOM 95 CA VAL A 14 21.199 1.768 3.845 1.00 24.17 C
+ATOM 96 C VAL A 14 19.689 1.494 3.624 1.00 35.26 C
+ATOM 97 O VAL A 14 18.847 2.366 3.880 1.00 34.14 O
+ATOM 98 CB VAL A 14 21.457 1.553 5.350 1.00 35.72 C
+ATOM 99 CG1 VAL A 14 22.781 2.158 5.819 1.00 45.19 C
+ATOM 100 CG2 VAL A 14 20.379 2.191 6.228 1.00 37.45 C
+ATOM 101 N GLU A 15 19.318 0.319 3.133 1.00 25.56 N
+ATOM 102 CA GLU A 15 17.873 -0.022 2.949 1.00 24.81 C
+ATOM 103 C GLU A 15 17.513 -1.257 3.780 1.00 28.51 C
+ATOM 104 O GLU A 15 18.367 -2.054 4.152 1.00 39.92 O
+ATOM 105 CB GLU A 15 17.528 -0.396 1.499 1.00 26.55 C
+ATOM 106 CG GLU A 15 18.058 0.554 0.428 1.00 76.87 C
+ATOM 107 CD GLU A 15 17.768 0.033 -0.987 1.00100.00 C
+ATOM 108 OE1 GLU A 15 17.197 -1.116 -1.149 1.00 68.35 O
+ATOM 109 OE2 GLU A 15 18.097 0.737 -2.014 1.00100.00 O
+ATOM 110 N PHE A 16 16.247 -1.431 4.065 1.00 26.52 N
+ATOM 111 CA PHE A 16 15.777 -2.608 4.823 1.00 28.30 C
+ATOM 112 C PHE A 16 14.244 -2.584 4.803 1.00 33.00 C
+ATOM 113 O PHE A 16 13.635 -1.520 4.649 1.00 30.39 O
+ATOM 114 CB PHE A 16 16.306 -2.569 6.266 1.00 32.53 C
+ATOM 115 CG PHE A 16 15.886 -1.332 7.078 1.00 25.02 C
+ATOM 116 CD1 PHE A 16 14.640 -1.297 7.723 1.00 32.70 C
+ATOM 117 CD2 PHE A 16 16.753 -0.235 7.192 1.00 28.27 C
+ATOM 118 CE1 PHE A 16 14.269 -0.176 8.481 1.00 33.73 C
+ATOM 119 CE2 PHE A 16 16.383 0.883 7.952 1.00 30.83 C
+ATOM 120 CZ PHE A 16 15.142 0.913 8.597 1.00 28.38 C
+ATOM 121 N GLN A 17 13.645 -3.759 4.941 1.00 35.55 N
+ATOM 122 CA GLN A 17 12.164 -3.892 4.941 1.00 33.09 C
+ATOM 123 C GLN A 17 11.622 -3.664 6.368 1.00 36.52 C
+ATOM 124 O GLN A 17 12.161 -4.187 7.348 1.00 34.16 O
+ATOM 125 CB GLN A 17 11.745 -5.297 4.473 1.00 40.84 C
+ATOM 126 CG GLN A 17 12.118 -5.610 3.015 1.00 75.19 C
+ATOM 127 CD GLN A 17 11.176 -5.056 1.937 1.00100.00 C
+ATOM 128 OE1 GLN A 17 10.033 -5.500 1.819 1.00 91.53 O
+ATOM 129 NE2 GLN A 17 11.600 -4.099 1.131 1.00 56.40 N
+ATOM 130 N CYS A 18 10.541 -2.882 6.483 1.00 32.45 N
+ATOM 131 CA CYS A 18 9.949 -2.554 7.813 1.00 34.72 C
+ATOM 132 C CYS A 18 8.464 -2.778 7.839 1.00 34.29 C
+ATOM 133 O CYS A 18 7.700 -2.208 7.075 1.00 31.05 O
+ATOM 134 CB CYS A 18 10.249 -1.090 8.161 1.00 29.02 C
+ATOM 135 SG CYS A 18 9.658 -0.587 9.853 1.00 28.94 S
+ATOM 136 N PRO A 19 8.085 -3.629 8.787 1.00 33.32 N
+ATOM 137 CA PRO A 19 6.690 -3.963 9.026 1.00 32.10 C
+ATOM 138 C PRO A 19 6.006 -2.702 9.499 1.00 40.78 C
+ATOM 139 O PRO A 19 6.592 -1.893 10.222 1.00 36.47 O
+ATOM 140 CB PRO A 19 6.661 -5.023 10.134 1.00 34.58 C
+ATOM 141 CG PRO A 19 8.108 -5.439 10.360 1.00 38.47 C
+ATOM 142 CD PRO A 19 9.005 -4.461 9.587 1.00 36.38 C
+ATOM 143 N ASP A 20 4.761 -2.545 9.044 1.00 34.47 N
+ATOM 144 CA ASP A 20 3.939 -1.390 9.316 1.00 33.10 C
+ATOM 145 C ASP A 20 3.594 -1.249 10.782 1.00 37.33 C
+ATOM 146 O ASP A 20 3.007 -0.234 11.167 1.00 33.51 O
+ATOM 147 CB ASP A 20 2.776 -1.182 8.329 1.00 44.18 C
+ATOM 148 CG ASP A 20 1.663 -2.172 8.473 1.00 58.88 C
+ATOM 149 OD1 ASP A 20 1.737 -3.155 9.206 1.00 56.81 O
+ATOM 150 OD2 ASP A 20 0.598 -1.806 7.784 1.00 79.64 O
+ATOM 151 N ASP A 21 3.977 -2.293 11.543 1.00 35.64 N
+ATOM 152 CA ASP A 21 3.728 -2.237 12.962 1.00 40.82 C
+ATOM 153 C ASP A 21 4.983 -2.105 13.764 1.00 45.13 C
+ATOM 154 O ASP A 21 4.965 -2.495 14.923 1.00 45.86 O
+ATOM 155 CB ASP A 21 2.706 -3.233 13.568 1.00 39.20 C
+ATOM 156 CG ASP A 21 3.075 -4.710 13.573 1.00 64.17 C
+ATOM 157 OD1 ASP A 21 4.036 -5.157 12.965 1.00 61.46 O
+ATOM 158 OD2 ASP A 21 2.230 -5.476 14.256 1.00 79.00 O
+ATOM 159 N VAL A 22 6.067 -1.601 13.191 1.00 30.02 N
+ATOM 160 CA VAL A 22 7.303 -1.467 13.989 1.00 23.17 C
+ATOM 161 C VAL A 22 7.875 -0.083 13.703 1.00 37.42 C
+ATOM 162 O VAL A 22 7.841 0.425 12.545 1.00 29.14 O
+ATOM 163 CB VAL A 22 8.279 -2.554 13.524 1.00 35.95 C
+ATOM 164 CG1 VAL A 22 9.671 -2.333 14.072 1.00 33.42 C
+ATOM 165 CG2 VAL A 22 7.790 -3.977 13.845 1.00 40.60 C
+ATOM 166 N TYR A 23 8.319 0.603 14.747 1.00 31.07 N
+ATOM 167 CA TYR A 23 8.868 1.922 14.526 1.00 23.20 C
+ATOM 168 C TYR A 23 10.146 1.813 13.697 1.00 20.53 C
+ATOM 169 O TYR A 23 10.967 0.886 13.815 1.00 22.64 O
+ATOM 170 CB TYR A 23 9.207 2.601 15.864 1.00 24.89 C
+ATOM 171 CG TYR A 23 8.048 2.917 16.813 1.00 29.11 C
+ATOM 172 CD1 TYR A 23 6.967 3.710 16.422 1.00 25.37 C
+ATOM 173 CD2 TYR A 23 8.087 2.419 18.126 1.00 29.47 C
+ATOM 174 CE1 TYR A 23 5.959 3.981 17.342 1.00 33.05 C
+ATOM 175 CE2 TYR A 23 7.167 2.794 19.097 1.00 27.42 C
+ATOM 176 CZ TYR A 23 6.100 3.579 18.677 1.00 29.98 C
+ATOM 177 OH TYR A 23 5.135 3.895 19.566 1.00 32.49 O
+ATOM 178 N ILE A 24 10.358 2.857 12.891 1.00 26.63 N
+ATOM 179 CA ILE A 24 11.544 3.002 12.045 1.00 23.62 C
+ATOM 180 C ILE A 24 12.848 2.723 12.839 1.00 27.47 C
+ATOM 181 O ILE A 24 13.721 1.942 12.446 1.00 25.11 O
+ATOM 182 CB ILE A 24 11.530 4.355 11.265 1.00 27.34 C
+ATOM 183 CG1 ILE A 24 10.308 4.326 10.338 1.00 27.39 C
+ATOM 184 CG2 ILE A 24 12.839 4.618 10.484 1.00 25.71 C
+ATOM 185 CD1 ILE A 24 10.409 5.326 9.248 1.00 35.33 C
+ATOM 186 N LEU A 25 13.016 3.398 13.982 1.00 21.68 N
+ATOM 187 CA LEU A 25 14.226 3.232 14.751 1.00 23.19 C
+ATOM 188 C LEU A 25 14.494 1.805 15.152 1.00 19.67 C
+ATOM 189 O LEU A 25 15.622 1.287 15.036 1.00 21.97 O
+ATOM 190 CB LEU A 25 14.214 4.251 15.971 1.00 25.03 C
+ATOM 191 CG LEU A 25 15.399 4.134 16.985 1.00 33.85 C
+ATOM 192 CD1 LEU A 25 16.767 4.626 16.432 1.00 28.22 C
+ATOM 193 CD2 LEU A 25 15.003 4.794 18.321 1.00 23.35 C
+ATOM 194 N ASP A 26 13.445 1.170 15.740 1.00 21.80 N
+ATOM 195 CA ASP A 26 13.567 -0.238 16.197 1.00 24.22 C
+ATOM 196 C ASP A 26 13.968 -1.184 15.076 1.00 28.12 C
+ATOM 197 O ASP A 26 14.887 -2.035 15.191 1.00 26.29 O
+ATOM 198 CB ASP A 26 12.229 -0.815 16.715 1.00 26.64 C
+ATOM 199 CG ASP A 26 11.713 -0.170 18.009 1.00 37.98 C
+ATOM 200 OD1 ASP A 26 12.168 0.845 18.458 1.00 46.55 O
+ATOM 201 OD2 ASP A 26 10.581 -0.638 18.464 1.00 44.33 O
+ATOM 202 N ALA A 27 13.266 -0.995 13.938 1.00 28.45 N
+ATOM 203 CA ALA A 27 13.559 -1.804 12.709 1.00 30.31 C
+ATOM 204 C ALA A 27 15.013 -1.637 12.266 1.00 24.55 C
+ATOM 205 O ALA A 27 15.704 -2.620 11.990 1.00 26.78 O
+ATOM 206 CB ALA A 27 12.584 -1.510 11.550 1.00 27.80 C
+ATOM 207 N ALA A 28 15.467 -0.370 12.227 1.00 21.71 N
+ATOM 208 CA ALA A 28 16.844 -0.113 11.872 1.00 22.96 C
+ATOM 209 C ALA A 28 17.837 -0.801 12.830 1.00 31.14 C
+ATOM 210 O ALA A 28 18.866 -1.394 12.440 1.00 29.37 O
+ATOM 211 CB ALA A 28 17.190 1.365 11.769 1.00 30.64 C
+ATOM 212 N GLU A 29 17.519 -0.733 14.138 1.00 32.57 N
+ATOM 213 CA GLU A 29 18.383 -1.339 15.157 1.00 33.34 C
+ATOM 214 C GLU A 29 18.598 -2.824 14.926 1.00 23.91 C
+ATOM 215 O GLU A 29 19.748 -3.285 14.959 1.00 29.83 O
+ATOM 216 CB GLU A 29 17.921 -0.963 16.602 1.00 25.60 C
+ATOM 217 CG GLU A 29 18.305 0.502 16.913 1.00 24.44 C
+ATOM 218 CD GLU A 29 17.457 1.018 18.046 1.00 25.19 C
+ATOM 219 OE1 GLU A 29 16.460 0.426 18.438 1.00 24.78 O
+ATOM 220 OE2 GLU A 29 17.923 2.098 18.586 1.00 23.81 O
+ATOM 221 N GLU A 30 17.448 -3.455 14.709 1.00 27.47 N
+ATOM 222 CA GLU A 30 17.286 -4.882 14.380 1.00 37.83 C
+ATOM 223 C GLU A 30 18.140 -5.359 13.188 1.00 40.11 C
+ATOM 224 O GLU A 30 18.573 -6.495 13.120 1.00 39.63 O
+ATOM 225 CB GLU A 30 15.794 -5.252 14.170 1.00 40.07 C
+ATOM 226 CG GLU A 30 14.957 -5.155 15.458 1.00 42.44 C
+ATOM 227 CD GLU A 30 13.539 -5.612 15.275 1.00 56.36 C
+ATOM 228 OE1 GLU A 30 13.164 -6.260 14.314 1.00 50.54 O
+ATOM 229 OE2 GLU A 30 12.725 -5.114 16.174 1.00 36.99 O
+ATOM 230 N GLU A 31 18.344 -4.473 12.222 1.00 38.32 N
+ATOM 231 CA GLU A 31 19.177 -4.703 11.071 1.00 35.60 C
+ATOM 232 C GLU A 31 20.646 -4.398 11.378 1.00 52.16 C
+ATOM 233 O GLU A 31 21.518 -4.562 10.510 1.00 49.05 O
+ATOM 234 CB GLU A 31 18.620 -3.894 9.866 1.00 32.36 C
+ATOM 235 CG GLU A 31 17.343 -4.552 9.270 1.00 42.97 C
+ATOM 236 CD GLU A 31 17.511 -6.010 8.860 1.00 67.41 C
+ATOM 237 OE1 GLU A 31 18.482 -6.441 8.262 1.00 80.04 O
+ATOM 238 OE2 GLU A 31 16.571 -6.805 9.318 1.00 80.93 O
+ATOM 239 N GLY A 32 20.934 -3.911 12.608 1.00 36.45 N
+ATOM 240 CA GLY A 32 22.297 -3.587 13.006 1.00 31.78 C
+ATOM 241 C GLY A 32 22.778 -2.203 12.703 1.00 31.69 C
+ATOM 242 O GLY A 32 23.972 -1.976 12.642 1.00 34.57 O
+ATOM 243 N ILE A 33 21.850 -1.251 12.501 1.00 35.35 N
+ATOM 244 CA ILE A 33 22.177 0.144 12.177 1.00 28.42 C
+ATOM 245 C ILE A 33 22.256 1.009 13.444 1.00 33.98 C
+ATOM 246 O ILE A 33 21.378 0.942 14.287 1.00 32.45 O
+ATOM 247 CB ILE A 33 21.135 0.765 11.251 1.00 31.00 C
+ATOM 248 CG1 ILE A 33 20.902 -0.025 9.950 1.00 47.25 C
+ATOM 249 CG2 ILE A 33 21.426 2.216 10.846 1.00 27.16 C
+ATOM 250 CD1 ILE A 33 19.920 0.766 9.061 1.00 51.98 C
+ATOM 251 N ASP A 34 23.258 1.860 13.579 1.00 31.29 N
+ATOM 252 CA ASP A 34 23.303 2.712 14.757 1.00 34.35 C
+ATOM 253 C ASP A 34 22.744 4.100 14.464 1.00 43.06 C
+ATOM 254 O ASP A 34 23.349 4.874 13.724 1.00 33.14 O
+ATOM 255 CB ASP A 34 24.761 2.854 15.196 1.00 38.16 C
+ATOM 256 CG ASP A 34 24.920 3.628 16.465 1.00 60.77 C
+ATOM 257 OD1 ASP A 34 24.013 4.180 17.048 1.00 67.71 O
+ATOM 258 OD2 ASP A 34 26.160 3.670 16.870 1.00100.00 O
+ATOM 259 N LEU A 35 21.606 4.432 15.063 1.00 25.84 N
+ATOM 260 CA LEU A 35 20.982 5.725 14.886 1.00 25.49 C
+ATOM 261 C LEU A 35 20.972 6.503 16.230 1.00 30.02 C
+ATOM 262 O LEU A 35 20.894 5.970 17.324 1.00 30.20 O
+ATOM 263 CB LEU A 35 19.524 5.626 14.330 1.00 29.86 C
+ATOM 264 CG LEU A 35 19.326 4.995 12.913 1.00 34.99 C
+ATOM 265 CD1 LEU A 35 17.826 5.101 12.508 1.00 25.92 C
+ATOM 266 CD2 LEU A 35 20.204 5.766 11.885 1.00 28.46 C
+ATOM 267 N PRO A 36 20.991 7.774 16.189 1.00 24.98 N
+ATOM 268 CA PRO A 36 20.915 8.450 17.496 1.00 27.92 C
+ATOM 269 C PRO A 36 19.519 8.369 18.150 1.00 34.05 C
+ATOM 270 O PRO A 36 18.406 8.438 17.518 1.00 24.43 O
+ATOM 271 CB PRO A 36 21.187 9.939 17.172 1.00 25.14 C
+ATOM 272 CG PRO A 36 21.223 10.101 15.644 1.00 33.38 C
+ATOM 273 CD PRO A 36 21.123 8.723 15.027 1.00 27.27 C
+ATOM 274 N TYR A 37 19.578 8.381 19.481 1.00 24.54 N
+ATOM 275 CA TYR A 37 18.347 8.494 20.237 1.00 24.90 C
+ATOM 276 C TYR A 37 18.650 8.899 21.687 1.00 44.09 C
+ATOM 277 O TYR A 37 19.790 8.838 22.140 1.00 28.24 O
+ATOM 278 CB TYR A 37 17.491 7.256 20.362 1.00 18.81 C
+ATOM 279 CG TYR A 37 18.233 6.159 21.122 1.00 24.63 C
+ATOM 280 CD1 TYR A 37 19.137 5.311 20.464 1.00 26.04 C
+ATOM 281 CD2 TYR A 37 18.018 5.944 22.486 1.00 29.97 C
+ATOM 282 CE1 TYR A 37 19.817 4.294 21.132 1.00 30.23 C
+ATOM 283 CE2 TYR A 37 18.673 4.912 23.167 1.00 24.88 C
+ATOM 284 CZ TYR A 37 19.581 4.091 22.501 1.00 30.95 C
+ATOM 285 OH TYR A 37 20.213 3.062 23.175 1.00 38.22 O
+ATOM 286 N SER A 38 17.595 9.277 22.418 1.00 29.18 N
+ATOM 287 CA SER A 38 17.725 9.558 23.845 1.00 32.26 C
+ATOM 288 C SER A 38 16.490 9.055 24.659 1.00 25.30 C
+ATOM 289 O SER A 38 16.606 7.975 25.282 1.00 25.32 O
+ATOM 290 CB SER A 38 18.302 10.927 24.200 1.00 22.00 C
+ATOM 291 OG SER A 38 17.293 11.869 24.016 1.00 33.52 O
+ATOM 292 N CYS A 39 15.380 9.816 24.591 1.00 23.71 N
+ATOM 293 CA CYS A 39 14.183 9.490 25.362 1.00 26.55 C
+ATOM 294 C CYS A 39 13.438 8.285 24.842 1.00 34.48 C
+ATOM 295 O CYS A 39 12.786 7.587 25.618 1.00 26.18 O
+ATOM 296 CB CYS A 39 13.199 10.697 25.491 1.00 29.83 C
+ATOM 297 SG CYS A 39 12.242 11.025 23.939 1.00 29.79 S
+ATOM 298 N ARG A 40 13.487 8.054 23.495 1.00 24.58 N
+ATOM 299 CA ARG A 40 12.723 6.913 22.913 1.00 28.18 C
+ATOM 300 C ARG A 40 11.205 7.064 23.170 1.00 30.09 C
+ATOM 301 O ARG A 40 10.487 6.085 23.025 1.00 31.35 O
+ATOM 302 CB ARG A 40 13.215 5.463 23.156 1.00 26.06 C
+ATOM 303 CG ARG A 40 14.725 5.291 22.954 1.00 26.48 C
+ATOM 304 CD ARG A 40 15.197 3.855 23.177 1.00 29.25 C
+ATOM 305 NE ARG A 40 14.665 2.882 22.173 1.00 29.50 N
+ATOM 306 CZ ARG A 40 15.384 2.358 21.164 1.00 24.32 C
+ATOM 307 NH1 ARG A 40 16.675 2.663 20.962 1.00 22.08 N
+ATOM 308 NH2 ARG A 40 14.730 1.522 20.369 1.00 24.44 N
+ATOM 309 N ALA A 41 10.703 8.251 23.551 1.00 30.98 N
+ATOM 310 CA ALA A 41 9.258 8.340 23.833 1.00 35.10 C
+ATOM 311 C ALA A 41 8.586 9.429 23.005 1.00 32.60 C
+ATOM 312 O ALA A 41 7.617 9.978 23.480 1.00 33.61 O
+ATOM 313 CB ALA A 41 9.061 8.685 25.305 1.00 32.00 C
+ATOM 314 N GLY A 42 9.184 9.924 21.887 1.00 37.71 N
+ATOM 315 CA GLY A 42 8.569 11.038 21.100 1.00 32.94 C
+ATOM 316 C GLY A 42 8.463 12.452 21.726 1.00 33.79 C
+ATOM 317 O GLY A 42 7.614 13.321 21.347 1.00 27.19 O
+ATOM 318 N SER A 43 9.383 12.734 22.670 1.00 29.21 N
+ATOM 319 CA SER A 43 9.217 14.009 23.222 1.00 27.72 C
+ATOM 320 C SER A 43 10.468 14.838 23.104 1.00 36.35 C
+ATOM 321 O SER A 43 10.575 15.886 23.772 1.00 37.69 O
+ATOM 322 CB SER A 43 8.702 13.848 24.657 1.00 41.18 C
+ATOM 323 OG SER A 43 9.762 13.391 25.438 1.00 37.35 O
+ATOM 324 N CYS A 44 11.424 14.383 22.281 1.00 24.01 N
+ATOM 325 CA CYS A 44 12.645 15.163 22.186 1.00 26.72 C
+ATOM 326 C CYS A 44 13.177 15.352 20.744 1.00 34.67 C
+ATOM 327 O CYS A 44 12.489 14.868 19.850 1.00 30.25 O
+ATOM 328 CB CYS A 44 13.745 14.604 23.122 1.00 22.69 C
+ATOM 329 SG CYS A 44 14.770 13.299 22.485 1.00 24.81 S
+ATOM 330 N SER A 45 14.308 16.078 20.499 1.00 24.73 N
+ATOM 331 CA SER A 45 14.777 16.268 19.112 1.00 26.39 C
+ATOM 332 C SER A 45 15.868 15.266 18.722 1.00 30.37 C
+ATOM 333 O SER A 45 16.412 15.218 17.615 1.00 28.25 O
+ATOM 334 CB SER A 45 15.275 17.674 18.949 1.00 27.38 C
+ATOM 335 OG SER A 45 16.431 17.813 19.806 1.00 29.38 O
+ATOM 336 N SER A 46 16.301 14.457 19.674 1.00 21.91 N
+ATOM 337 CA SER A 46 17.426 13.616 19.381 1.00 21.12 C
+ATOM 338 C SER A 46 17.353 12.724 18.144 1.00 25.42 C
+ATOM 339 O SER A 46 18.410 12.471 17.586 1.00 26.31 O
+ATOM 340 CB SER A 46 17.834 12.702 20.561 1.00 28.46 C
+ATOM 341 OG SER A 46 18.253 13.537 21.616 1.00 36.10 O
+ATOM 342 N CYS A 47 16.247 12.026 17.904 1.00 21.93 N
+ATOM 343 CA CYS A 47 16.202 11.056 16.827 1.00 21.80 C
+ATOM 344 C CYS A 47 15.649 11.698 15.536 1.00 21.02 C
+ATOM 345 O CYS A 47 15.149 10.997 14.648 1.00 23.37 O
+ATOM 346 CB CYS A 47 15.227 9.940 17.245 1.00 20.46 C
+ATOM 347 SG CYS A 47 13.560 10.572 17.479 1.00 24.27 S
+ATOM 348 N ALA A 48 15.664 12.998 15.481 1.00 23.57 N
+ATOM 349 CA ALA A 48 15.062 13.721 14.300 1.00 27.12 C
+ATOM 350 C ALA A 48 15.728 13.356 12.956 1.00 23.33 C
+ATOM 351 O ALA A 48 16.985 13.288 12.810 1.00 22.29 O
+ATOM 352 CB ALA A 48 15.001 15.246 14.459 1.00 23.21 C
+ATOM 353 N GLY A 49 14.841 13.313 11.994 1.00 26.74 N
+ATOM 354 CA GLY A 49 15.186 13.132 10.580 1.00 29.02 C
+ATOM 355 C GLY A 49 14.265 14.081 9.719 1.00 28.23 C
+ATOM 356 O GLY A 49 13.303 14.752 10.210 1.00 20.19 O
+ATOM 357 N LYS A 50 14.518 14.061 8.367 1.00 22.94 N
+ATOM 358 CA LYS A 50 13.710 14.863 7.373 1.00 21.93 C
+ATOM 359 C LYS A 50 13.181 13.817 6.316 1.00 27.46 C
+ATOM 360 O LYS A 50 13.986 13.010 5.743 1.00 22.40 O
+ATOM 361 CB LYS A 50 14.564 15.966 6.685 1.00 22.08 C
+ATOM 362 CG LYS A 50 14.605 17.254 7.500 1.00 70.03 C
+ATOM 363 CD LYS A 50 13.535 18.294 7.153 1.00 70.65 C
+ATOM 364 CE LYS A 50 14.198 19.537 6.556 1.00 95.81 C
+ATOM 365 NZ LYS A 50 13.315 20.498 5.873 1.00100.00 N
+ATOM 366 N LEU A 51 11.843 13.756 6.190 1.00 23.93 N
+ATOM 367 CA LEU A 51 11.182 12.820 5.242 1.00 22.04 C
+ATOM 368 C LEU A 51 11.343 13.464 3.811 1.00 26.89 C
+ATOM 369 O LEU A 51 11.019 14.617 3.489 1.00 26.02 O
+ATOM 370 CB LEU A 51 9.711 12.786 5.619 1.00 23.42 C
+ATOM 371 CG LEU A 51 8.853 12.151 4.557 1.00 26.07 C
+ATOM 372 CD1 LEU A 51 9.040 10.663 4.609 1.00 32.32 C
+ATOM 373 CD2 LEU A 51 7.389 12.360 4.843 1.00 35.33 C
+ATOM 374 N LYS A 52 11.980 12.719 2.963 1.00 24.44 N
+ATOM 375 CA LYS A 52 12.215 13.149 1.602 1.00 23.16 C
+ATOM 376 C LYS A 52 11.098 12.677 0.642 1.00 30.50 C
+ATOM 377 O LYS A 52 10.510 13.473 -0.152 1.00 32.15 O
+ATOM 378 CB LYS A 52 13.547 12.573 1.200 1.00 24.68 C
+ATOM 379 CG LYS A 52 14.590 13.069 2.203 1.00 61.41 C
+ATOM 380 CD LYS A 52 14.704 14.575 2.120 1.00 88.91 C
+ATOM 381 CE LYS A 52 15.163 15.276 3.378 1.00 99.36 C
+ATOM 382 NZ LYS A 52 15.668 16.630 3.069 1.00100.00 N
+ATOM 383 N THR A 53 10.723 11.429 0.796 1.00 22.25 N
+ATOM 384 CA THR A 53 9.693 10.822 -0.062 1.00 24.34 C
+ATOM 385 C THR A 53 8.818 9.802 0.661 1.00 27.89 C
+ATOM 386 O THR A 53 9.369 8.972 1.390 1.00 28.95 O
+ATOM 387 CB THR A 53 10.434 9.920 -1.104 1.00 31.58 C
+ATOM 388 OG1 THR A 53 11.485 10.615 -1.745 1.00 36.65 O
+ATOM 389 CG2 THR A 53 9.392 9.465 -2.097 1.00 28.92 C
+ATOM 390 N GLY A 54 7.520 9.785 0.437 1.00 23.82 N
+ATOM 391 CA GLY A 54 6.697 8.779 1.103 1.00 22.96 C
+ATOM 392 C GLY A 54 5.747 9.381 2.211 1.00 21.97 C
+ATOM 393 O GLY A 54 5.664 10.588 2.423 1.00 25.52 O
+ATOM 394 N SER A 55 5.072 8.494 2.960 1.00 25.22 N
+ATOM 395 CA SER A 55 4.154 8.875 4.011 1.00 28.49 C
+ATOM 396 C SER A 55 4.486 8.103 5.302 1.00 24.34 C
+ATOM 397 O SER A 55 4.973 6.965 5.258 1.00 27.68 O
+ATOM 398 CB SER A 55 2.761 8.352 3.609 1.00 29.79 C
+ATOM 399 OG SER A 55 2.398 8.865 2.336 1.00 41.45 O
+ATOM 400 N LEU A 56 4.183 8.723 6.426 1.00 26.66 N
+ATOM 401 CA LEU A 56 4.424 8.134 7.760 1.00 25.62 C
+ATOM 402 C LEU A 56 3.240 8.370 8.687 1.00 30.33 C
+ATOM 403 O LEU A 56 2.434 9.273 8.469 1.00 29.36 O
+ATOM 404 CB LEU A 56 5.559 8.867 8.490 1.00 26.75 C
+ATOM 405 CG LEU A 56 6.906 8.861 7.782 1.00 34.83 C
+ATOM 406 CD1 LEU A 56 7.858 9.937 8.326 1.00 29.42 C
+ATOM 407 CD2 LEU A 56 7.639 7.531 7.941 1.00 28.43 C
+ATOM 408 N ASN A 57 3.150 7.556 9.719 1.00 28.09 N
+ATOM 409 CA ASN A 57 2.162 7.782 10.791 1.00 24.87 C
+ATOM 410 C ASN A 57 2.970 8.183 12.032 1.00 23.91 C
+ATOM 411 O ASN A 57 3.748 7.365 12.556 1.00 25.64 O
+ATOM 412 CB ASN A 57 1.327 6.524 11.056 1.00 26.11 C
+ATOM 413 CG ASN A 57 0.408 6.647 12.288 1.00 35.12 C
+ATOM 414 OD1 ASN A 57 0.559 7.569 13.092 1.00 40.95 O
+ATOM 415 ND2 ASN A 57 -0.544 5.753 12.492 1.00 41.01 N
+ATOM 416 N GLN A 58 2.776 9.444 12.447 1.00 27.37 N
+ATOM 417 CA GLN A 58 3.511 10.052 13.595 1.00 31.76 C
+ATOM 418 C GLN A 58 2.582 10.362 14.800 1.00 34.04 C
+ATOM 419 O GLN A 58 2.879 11.183 15.671 1.00 29.19 O
+ATOM 420 CB GLN A 58 4.233 11.333 13.150 1.00 25.80 C
+ATOM 421 CG GLN A 58 5.444 11.050 12.242 1.00 28.40 C
+ATOM 422 CD GLN A 58 6.459 12.201 12.190 1.00 47.72 C
+ATOM 423 OE1 GLN A 58 6.420 13.019 11.268 1.00 34.30 O
+ATOM 424 NE2 GLN A 58 7.377 12.316 13.133 1.00 26.13 N
+ATOM 425 N ASP A 59 1.433 9.693 14.869 1.00 36.72 N
+ATOM 426 CA ASP A 59 0.490 9.937 15.971 1.00 38.66 C
+ATOM 427 C ASP A 59 1.091 9.815 17.356 1.00 35.94 C
+ATOM 428 O ASP A 59 0.654 10.514 18.266 1.00 39.04 O
+ATOM 429 CB ASP A 59 -0.584 8.841 15.935 1.00 42.70 C
+ATOM 430 CG ASP A 59 -1.530 8.991 14.788 1.00 46.32 C
+ATOM 431 OD1 ASP A 59 -1.658 10.028 14.186 1.00 38.83 O
+ATOM 432 OD2 ASP A 59 -2.364 7.994 14.691 1.00 59.49 O
+ATOM 433 N ASP A 60 1.995 8.847 17.545 1.00 24.98 N
+ATOM 434 CA ASP A 60 2.571 8.658 18.857 1.00 24.28 C
+ATOM 435 C ASP A 60 3.580 9.740 19.204 1.00 40.65 C
+ATOM 436 O ASP A 60 4.138 9.656 20.278 1.00 43.03 O
+ATOM 437 CB ASP A 60 3.322 7.326 18.890 1.00 27.18 C
+ATOM 438 CG ASP A 60 2.315 6.216 18.808 1.00 57.16 C
+ATOM 439 OD1 ASP A 60 1.117 6.432 18.881 1.00 51.58 O
+ATOM 440 OD2 ASP A 60 2.833 5.017 18.626 1.00 41.88 O
+ATOM 441 N GLN A 61 3.968 10.668 18.334 1.00 27.55 N
+ATOM 442 CA GLN A 61 4.973 11.625 18.768 1.00 30.08 C
+ATOM 443 C GLN A 61 4.316 12.872 19.438 1.00 40.72 C
+ATOM 444 O GLN A 61 3.179 13.216 19.124 1.00 34.19 O
+ATOM 445 CB GLN A 61 5.776 12.028 17.544 1.00 33.63 C
+ATOM 446 CG GLN A 61 5.117 13.131 16.681 1.00 25.93 C
+ATOM 447 CD GLN A 61 5.331 14.519 17.217 1.00 28.73 C
+ATOM 448 OE1 GLN A 61 6.402 14.827 17.721 1.00 30.35 O
+ATOM 449 NE2 GLN A 61 4.427 15.450 16.881 1.00 35.06 N
+ATOM 450 N SER A 62 4.967 13.636 20.333 1.00 27.75 N
+ATOM 451 CA SER A 62 4.283 14.824 20.910 1.00 30.90 C
+ATOM 452 C SER A 62 5.077 16.100 20.909 1.00 36.75 C
+ATOM 453 O SER A 62 4.690 17.110 21.441 1.00 52.66 O
+ATOM 454 CB SER A 62 3.864 14.633 22.379 1.00 35.95 C
+ATOM 455 OG SER A 62 4.952 14.105 23.125 1.00 46.21 O
+ATOM 456 N PHE A 63 6.252 16.067 20.384 1.00 29.60 N
+ATOM 457 CA PHE A 63 7.102 17.228 20.417 1.00 27.99 C
+ATOM 458 C PHE A 63 6.946 18.183 19.229 1.00 31.11 C
+ATOM 459 O PHE A 63 7.002 19.359 19.419 1.00 27.26 O
+ATOM 460 CB PHE A 63 8.530 16.630 20.559 1.00 25.49 C
+ATOM 461 CG PHE A 63 9.618 17.648 20.427 1.00 30.88 C
+ATOM 462 CD1 PHE A 63 9.947 18.463 21.509 1.00 26.86 C
+ATOM 463 CD2 PHE A 63 10.321 17.816 19.230 1.00 29.02 C
+ATOM 464 CE1 PHE A 63 11.013 19.366 21.435 1.00 29.07 C
+ATOM 465 CE2 PHE A 63 11.373 18.727 19.142 1.00 29.76 C
+ATOM 466 CZ PHE A 63 11.726 19.519 20.243 1.00 33.72 C
+ATOM 467 N LEU A 64 6.865 17.724 17.971 1.00 25.68 N
+ATOM 468 CA LEU A 64 6.831 18.662 16.842 1.00 24.82 C
+ATOM 469 C LEU A 64 5.450 19.287 16.739 1.00 26.70 C
+ATOM 470 O LEU A 64 4.460 18.591 16.986 1.00 31.40 O
+ATOM 471 CB LEU A 64 7.034 17.871 15.491 1.00 22.47 C
+ATOM 472 CG LEU A 64 8.369 17.086 15.396 1.00 29.46 C
+ATOM 473 CD1 LEU A 64 8.417 16.185 14.142 1.00 30.53 C
+ATOM 474 CD2 LEU A 64 9.647 17.977 15.456 1.00 24.48 C
+ATOM 475 N ASP A 65 5.405 20.538 16.305 1.00 28.62 N
+ATOM 476 CA ASP A 65 4.152 21.243 16.006 1.00 34.60 C
+ATOM 477 C ASP A 65 3.666 20.894 14.548 1.00 41.36 C
+ATOM 478 O ASP A 65 4.444 20.342 13.747 1.00 26.86 O
+ATOM 479 CB ASP A 65 4.279 22.755 16.344 1.00 31.77 C
+ATOM 480 CG ASP A 65 5.013 23.596 15.359 1.00 47.04 C
+ATOM 481 OD1 ASP A 65 5.134 23.317 14.193 1.00 48.63 O
+ATOM 482 OD2 ASP A 65 5.539 24.667 15.877 1.00 71.08 O
+ATOM 483 N ASP A 66 2.394 21.176 14.206 1.00 31.65 N
+ATOM 484 CA ASP A 66 1.862 20.859 12.888 1.00 33.85 C
+ATOM 485 C ASP A 66 2.718 21.427 11.772 1.00 38.51 C
+ATOM 486 O ASP A 66 2.894 20.807 10.719 1.00 38.50 O
+ATOM 487 CB ASP A 66 0.336 21.139 12.705 1.00 35.51 C
+ATOM 488 CG ASP A 66 -0.498 20.102 13.425 1.00 95.83 C
+ATOM 489 OD1 ASP A 66 -0.319 18.893 13.287 1.00100.00 O
+ATOM 490 OD2 ASP A 66 -1.318 20.615 14.323 1.00 84.76 O
+ATOM 491 N ASP A 67 3.271 22.611 12.040 1.00 33.26 N
+ATOM 492 CA ASP A 67 4.128 23.303 11.083 1.00 33.10 C
+ATOM 493 C ASP A 67 5.410 22.560 10.803 1.00 45.29 C
+ATOM 494 O ASP A 67 5.837 22.433 9.647 1.00 34.92 O
+ATOM 495 CB ASP A 67 4.521 24.678 11.546 1.00 31.04 C
+ATOM 496 CG ASP A 67 3.513 25.724 11.117 1.00 90.55 C
+ATOM 497 OD1 ASP A 67 2.330 25.355 10.766 1.00 92.64 O
+ATOM 498 OD2 ASP A 67 3.854 26.959 11.106 1.00100.00 O
+ATOM 499 N GLN A 68 6.015 22.094 11.853 1.00 38.59 N
+ATOM 500 CA GLN A 68 7.260 21.369 11.718 1.00 32.76 C
+ATOM 501 C GLN A 68 7.016 20.090 10.901 1.00 26.08 C
+ATOM 502 O GLN A 68 7.814 19.732 10.023 1.00 30.32 O
+ATOM 503 CB GLN A 68 7.820 21.057 13.091 1.00 22.57 C
+ATOM 504 CG GLN A 68 8.535 22.262 13.705 1.00 26.78 C
+ATOM 505 CD GLN A 68 8.904 22.067 15.173 1.00 35.57 C
+ATOM 506 OE1 GLN A 68 8.118 21.511 15.936 1.00 29.91 O
+ATOM 507 NE2 GLN A 68 10.069 22.499 15.619 1.00 29.90 N
+ATOM 508 N ILE A 69 5.903 19.435 11.205 1.00 25.11 N
+ATOM 509 CA ILE A 69 5.499 18.196 10.509 1.00 27.87 C
+ATOM 510 C ILE A 69 5.327 18.483 9.019 1.00 34.66 C
+ATOM 511 O ILE A 69 5.811 17.729 8.162 1.00 29.47 O
+ATOM 512 CB ILE A 69 4.171 17.674 11.063 1.00 32.70 C
+ATOM 513 CG1 ILE A 69 4.302 17.089 12.470 1.00 40.33 C
+ATOM 514 CG2 ILE A 69 3.565 16.559 10.207 1.00 29.13 C
+ATOM 515 CD1 ILE A 69 5.045 15.752 12.495 1.00 32.83 C
+ATOM 516 N ASP A 70 4.637 19.573 8.776 1.00 31.86 N
+ATOM 517 CA ASP A 70 4.370 20.072 7.426 1.00 38.31 C
+ATOM 518 C ASP A 70 5.714 20.306 6.684 1.00 40.55 C
+ATOM 519 O ASP A 70 5.839 20.039 5.474 1.00 48.39 O
+ATOM 520 CB ASP A 70 3.604 21.400 7.532 1.00 52.17 C
+ATOM 521 CG ASP A 70 2.078 21.257 7.683 1.00 55.19 C
+ATOM 522 OD1 ASP A 70 1.545 20.107 7.915 1.00 80.92 O
+ATOM 523 OD2 ASP A 70 1.323 22.303 7.572 1.00 63.35 O
+ATOM 524 N GLU A 71 6.703 20.810 7.446 1.00 34.13 N
+ATOM 525 CA GLU A 71 8.074 21.120 6.933 1.00 34.15 C
+ATOM 526 C GLU A 71 8.794 19.823 6.526 1.00 30.41 C
+ATOM 527 O GLU A 71 9.763 19.846 5.748 1.00 35.23 O
+ATOM 528 CB GLU A 71 8.924 21.851 8.000 1.00 41.29 C
+ATOM 529 CG GLU A 71 8.882 23.387 7.868 1.00 64.85 C
+ATOM 530 CD GLU A 71 10.268 24.068 7.864 1.00100.00 C
+ATOM 531 OE1 GLU A 71 11.290 23.479 8.387 1.00 55.31 O
+ATOM 532 OE2 GLU A 71 10.413 25.243 7.337 1.00100.00 O
+ATOM 533 N GLY A 72 8.295 18.726 7.081 1.00 27.79 N
+ATOM 534 CA GLY A 72 8.784 17.369 6.766 1.00 32.80 C
+ATOM 535 C GLY A 72 9.646 16.761 7.895 1.00 32.09 C
+ATOM 536 O GLY A 72 10.348 15.757 7.699 1.00 25.25 O
+ATOM 537 N TRP A 73 9.595 17.356 9.076 1.00 22.23 N
+ATOM 538 CA TRP A 73 10.383 16.849 10.220 1.00 21.49 C
+ATOM 539 C TRP A 73 9.765 15.543 10.734 1.00 26.19 C
+ATOM 540 O TRP A 73 8.548 15.414 10.743 1.00 26.06 O
+ATOM 541 CB TRP A 73 10.454 17.886 11.341 1.00 23.52 C
+ATOM 542 CG TRP A 73 11.396 19.048 11.007 1.00 26.22 C
+ATOM 543 CD1 TRP A 73 11.039 20.269 10.605 1.00 28.20 C
+ATOM 544 CD2 TRP A 73 12.823 19.008 11.067 1.00 24.95 C
+ATOM 545 NE1 TRP A 73 12.238 21.017 10.401 1.00 28.21 N
+ATOM 546 CE2 TRP A 73 13.272 20.262 10.674 1.00 34.89 C
+ATOM 547 CE3 TRP A 73 13.768 18.030 11.414 1.00 24.84 C
+ATOM 548 CZ2 TRP A 73 14.626 20.610 10.598 1.00 32.01 C
+ATOM 549 CZ3 TRP A 73 15.133 18.390 11.338 1.00 28.18 C
+ATOM 550 CH2 TRP A 73 15.540 19.620 10.948 1.00 32.61 C
+ATOM 551 N VAL A 74 10.593 14.559 11.200 1.00 23.35 N
+ATOM 552 CA VAL A 74 10.113 13.267 11.705 1.00 26.91 C
+ATOM 553 C VAL A 74 10.908 12.880 12.956 1.00 21.84 C
+ATOM 554 O VAL A 74 12.136 13.080 12.973 1.00 22.56 O
+ATOM 555 CB VAL A 74 10.512 12.092 10.734 1.00 34.43 C
+ATOM 556 CG1 VAL A 74 9.845 10.767 11.131 1.00 31.94 C
+ATOM 557 CG2 VAL A 74 10.272 12.404 9.276 1.00 34.41 C
+ATOM 558 N LEU A 75 10.212 12.238 13.882 1.00 23.50 N
+ATOM 559 CA LEU A 75 10.892 11.635 15.066 1.00 25.89 C
+ATOM 560 C LEU A 75 10.923 10.134 14.847 1.00 21.88 C
+ATOM 561 O LEU A 75 9.878 9.418 14.894 1.00 24.28 O
+ATOM 562 CB LEU A 75 10.252 12.047 16.425 1.00 24.52 C
+ATOM 563 CG LEU A 75 10.262 13.564 16.716 1.00 29.19 C
+ATOM 564 CD1 LEU A 75 9.589 13.895 18.095 1.00 27.15 C
+ATOM 565 CD2 LEU A 75 11.679 14.128 16.642 1.00 24.99 C
+ATOM 566 N THR A 76 12.124 9.633 14.510 1.00 20.95 N
+ATOM 567 CA THR A 76 12.251 8.258 14.122 1.00 22.14 C
+ATOM 568 C THR A 76 11.899 7.212 15.221 1.00 25.69 C
+ATOM 569 O THR A 76 11.533 6.102 14.878 1.00 20.55 O
+ATOM 570 CB THR A 76 13.595 7.943 13.417 1.00 29.14 C
+ATOM 571 OG1 THR A 76 14.619 8.070 14.358 1.00 22.12 O
+ATOM 572 CG2 THR A 76 13.851 8.815 12.151 1.00 21.65 C
+ATOM 573 N CYS A 77 11.936 7.604 16.523 1.00 19.42 N
+ATOM 574 CA CYS A 77 11.573 6.588 17.500 1.00 23.31 C
+ATOM 575 C CYS A 77 10.080 6.382 17.585 1.00 23.91 C
+ATOM 576 O CYS A 77 9.604 5.521 18.330 1.00 27.19 O
+ATOM 577 CB CYS A 77 12.096 7.056 18.896 1.00 26.08 C
+ATOM 578 SG CYS A 77 11.280 8.530 19.603 1.00 24.96 S
+ATOM 579 N ALA A 78 9.316 7.248 16.935 1.00 20.23 N
+ATOM 580 CA ALA A 78 7.844 7.176 17.084 1.00 26.31 C
+ATOM 581 C ALA A 78 7.033 7.191 15.789 1.00 36.64 C
+ATOM 582 O ALA A 78 5.853 7.565 15.774 1.00 30.28 O
+ATOM 583 CB ALA A 78 7.355 8.353 17.931 1.00 24.52 C
+ATOM 584 N ALA A 79 7.710 6.814 14.700 1.00 29.72 N
+ATOM 585 CA ALA A 79 7.111 6.869 13.368 1.00 32.19 C
+ATOM 586 C ALA A 79 6.958 5.506 12.733 1.00 25.32 C
+ATOM 587 O ALA A 79 7.919 4.711 12.753 1.00 24.70 O
+ATOM 588 CB ALA A 79 7.896 7.902 12.468 1.00 25.97 C
+ATOM 589 N TYR A 80 5.749 5.231 12.211 1.00 25.90 N
+ATOM 590 CA TYR A 80 5.484 4.014 11.425 1.00 24.76 C
+ATOM 591 C TYR A 80 5.417 4.400 9.929 1.00 24.61 C
+ATOM 592 O TYR A 80 4.854 5.446 9.553 1.00 25.82 O
+ATOM 593 CB TYR A 80 4.219 3.175 11.706 1.00 26.45 C
+ATOM 594 CG TYR A 80 4.106 2.676 13.134 1.00 31.84 C
+ATOM 595 CD1 TYR A 80 4.830 1.580 13.624 1.00 34.25 C
+ATOM 596 CD2 TYR A 80 3.242 3.365 13.990 1.00 34.72 C
+ATOM 597 CE1 TYR A 80 4.714 1.193 14.964 1.00 30.56 C
+ATOM 598 CE2 TYR A 80 3.065 2.963 15.314 1.00 30.24 C
+ATOM 599 CZ TYR A 80 3.790 1.866 15.770 1.00 35.29 C
+ATOM 600 OH TYR A 80 3.624 1.546 17.078 1.00 51.62 O
+ATOM 601 N PRO A 81 6.018 3.558 9.080 1.00 27.26 N
+ATOM 602 CA PRO A 81 5.949 3.836 7.625 1.00 29.66 C
+ATOM 603 C PRO A 81 4.575 3.430 7.093 1.00 31.14 C
+ATOM 604 O PRO A 81 4.053 2.403 7.575 1.00 29.26 O
+ATOM 605 CB PRO A 81 6.936 2.848 6.980 1.00 28.79 C
+ATOM 606 CG PRO A 81 7.194 1.736 8.003 1.00 31.75 C
+ATOM 607 CD PRO A 81 6.736 2.280 9.352 1.00 26.94 C
+ATOM 608 N VAL A 82 3.960 4.235 6.214 1.00 27.18 N
+ATOM 609 CA VAL A 82 2.685 3.782 5.638 1.00 35.74 C
+ATOM 610 C VAL A 82 2.831 3.398 4.139 1.00 42.39 C
+ATOM 611 O VAL A 82 1.907 3.001 3.426 1.00 34.16 O
+ATOM 612 CB VAL A 82 1.424 4.610 5.984 1.00 36.83 C
+ATOM 613 CG1 VAL A 82 1.091 4.669 7.474 1.00 37.46 C
+ATOM 614 CG2 VAL A 82 1.473 6.001 5.423 1.00 34.29 C
+ATOM 615 N SER A 83 4.039 3.560 3.645 1.00 36.29 N
+ATOM 616 CA SER A 83 4.438 3.307 2.273 1.00 34.79 C
+ATOM 617 C SER A 83 5.941 3.232 2.282 1.00 35.38 C
+ATOM 618 O SER A 83 6.586 3.383 3.330 1.00 27.25 O
+ATOM 619 CB SER A 83 4.139 4.497 1.347 1.00 30.61 C
+ATOM 620 OG SER A 83 5.019 5.647 1.485 1.00 28.06 O
+ATOM 621 N ASP A 84 6.494 3.021 1.094 1.00 26.06 N
+ATOM 622 CA ASP A 84 7.922 3.058 1.040 1.00 30.29 C
+ATOM 623 C ASP A 84 8.379 4.468 1.376 1.00 30.65 C
+ATOM 624 O ASP A 84 7.718 5.431 0.999 1.00 31.40 O
+ATOM 625 CB ASP A 84 8.418 2.707 -0.338 1.00 29.55 C
+ATOM 626 CG ASP A 84 8.195 1.254 -0.617 1.00 40.79 C
+ATOM 627 OD1 ASP A 84 7.890 0.313 0.155 1.00 34.20 O
+ATOM 628 OD2 ASP A 84 8.405 1.151 -1.879 1.00 47.36 O
+ATOM 629 N VAL A 85 9.526 4.644 2.031 1.00 22.99 N
+ATOM 630 CA VAL A 85 9.939 6.010 2.333 1.00 20.82 C
+ATOM 631 C VAL A 85 11.478 6.190 2.308 1.00 24.03 C
+ATOM 632 O VAL A 85 12.262 5.206 2.513 1.00 27.17 O
+ATOM 633 CB VAL A 85 9.478 6.435 3.755 1.00 28.89 C
+ATOM 634 CG1 VAL A 85 7.965 6.527 3.938 1.00 26.65 C
+ATOM 635 CG2 VAL A 85 10.152 5.504 4.814 1.00 29.90 C
+ATOM 636 N THR A 86 11.848 7.460 1.993 1.00 20.22 N
+ATOM 637 CA THR A 86 13.198 7.883 2.071 1.00 21.23 C
+ATOM 638 C THR A 86 13.330 8.952 3.174 1.00 25.70 C
+ATOM 639 O THR A 86 12.605 9.949 3.191 1.00 22.59 O
+ATOM 640 CB THR A 86 13.718 8.431 0.769 1.00 23.30 C
+ATOM 641 OG1 THR A 86 13.519 7.475 -0.260 1.00 26.36 O
+ATOM 642 CG2 THR A 86 15.210 8.768 0.824 1.00 22.87 C
+ATOM 643 N ILE A 87 14.262 8.733 4.102 1.00 22.97 N
+ATOM 644 CA ILE A 87 14.463 9.665 5.240 1.00 23.87 C
+ATOM 645 C ILE A 87 15.949 10.014 5.452 1.00 19.36 C
+ATOM 646 O ILE A 87 16.814 9.140 5.475 1.00 24.47 O
+ATOM 647 CB ILE A 87 13.972 9.014 6.543 1.00 21.55 C
+ATOM 648 CG1 ILE A 87 12.454 8.826 6.572 1.00 27.50 C
+ATOM 649 CG2 ILE A 87 14.331 9.833 7.785 1.00 20.65 C
+ATOM 650 CD1 ILE A 87 11.969 7.924 7.710 1.00 31.38 C
+ATOM 651 N GLU A 88 16.242 11.311 5.598 1.00 21.01 N
+ATOM 652 CA GLU A 88 17.622 11.757 5.934 1.00 22.22 C
+ATOM 653 C GLU A 88 17.735 11.750 7.465 1.00 27.78 C
+ATOM 654 O GLU A 88 16.941 12.400 8.152 1.00 24.12 O
+ATOM 655 CB GLU A 88 17.905 13.188 5.441 1.00 28.56 C
+ATOM 656 CG GLU A 88 17.653 13.397 3.950 1.00 41.70 C
+ATOM 657 CD GLU A 88 18.260 14.697 3.405 1.00 48.78 C
+ATOM 658 OE1 GLU A 88 18.764 15.569 4.210 1.00 55.59 O
+ATOM 659 OE2 GLU A 88 18.265 14.913 2.133 1.00 95.14 O
+ATOM 660 N THR A 89 18.708 11.014 7.991 1.00 21.38 N
+ATOM 661 CA THR A 89 18.881 10.871 9.468 1.00 25.41 C
+ATOM 662 C THR A 89 19.936 11.870 10.028 1.00 30.23 C
+ATOM 663 O THR A 89 20.541 12.649 9.288 1.00 22.22 O
+ATOM 664 CB THR A 89 19.313 9.435 9.803 1.00 24.95 C
+ATOM 665 OG1 THR A 89 20.566 9.146 9.196 1.00 26.36 O
+ATOM 666 CG2 THR A 89 18.316 8.369 9.323 1.00 23.11 C
+ATOM 667 N HIS A 90 20.129 11.829 11.361 1.00 29.25 N
+ATOM 668 CA HIS A 90 21.114 12.699 12.096 1.00 30.89 C
+ATOM 669 C HIS A 90 20.896 14.194 11.746 1.00 19.65 C
+ATOM 670 O HIS A 90 21.807 14.876 11.254 1.00 24.29 O
+ATOM 671 CB HIS A 90 22.552 12.359 11.680 1.00 23.67 C
+ATOM 672 CG HIS A 90 22.966 10.925 12.015 1.00 28.74 C
+ATOM 673 ND1 HIS A 90 22.367 9.824 11.412 1.00 25.05 N
+ATOM 674 CD2 HIS A 90 23.901 10.429 12.868 1.00 25.95 C
+ATOM 675 CE1 HIS A 90 22.932 8.732 11.896 1.00 26.62 C
+ATOM 676 NE2 HIS A 90 23.848 9.075 12.766 1.00 27.96 N
+ATOM 677 N LYS A 91 19.692 14.702 12.017 1.00 21.85 N
+ATOM 678 CA LYS A 91 19.328 16.104 11.671 1.00 24.48 C
+ATOM 679 C LYS A 91 18.969 16.961 12.899 1.00 22.53 C
+ATOM 680 O LYS A 91 18.507 18.105 12.767 1.00 24.20 O
+ATOM 681 CB LYS A 91 18.092 16.125 10.769 1.00 24.74 C
+ATOM 682 CG LYS A 91 18.394 15.720 9.329 1.00 33.72 C
+ATOM 683 CD LYS A 91 19.267 16.737 8.594 1.00 33.40 C
+ATOM 684 CE LYS A 91 19.650 16.284 7.184 1.00 56.58 C
+ATOM 685 NZ LYS A 91 20.051 17.398 6.313 1.00 70.22 N
+ATOM 686 N LYS A 92 19.193 16.402 14.066 1.00 29.41 N
+ATOM 687 CA LYS A 92 18.862 17.064 15.343 1.00 29.57 C
+ATOM 688 C LYS A 92 19.404 18.499 15.416 1.00 31.36 C
+ATOM 689 O LYS A 92 18.727 19.418 15.897 1.00 30.72 O
+ATOM 690 CB LYS A 92 19.478 16.299 16.516 1.00 28.26 C
+ATOM 691 CG LYS A 92 19.717 17.184 17.743 1.00 42.15 C
+ATOM 692 CD LYS A 92 19.736 16.395 19.054 1.00 58.10 C
+ATOM 693 CE LYS A 92 21.130 16.311 19.680 1.00 74.57 C
+ATOM 694 NZ LYS A 92 21.096 16.204 21.146 1.00 73.77 N
+ATOM 695 N GLU A 93 20.609 18.655 14.934 1.00 25.37 N
+ATOM 696 CA GLU A 93 21.334 19.926 15.008 1.00 33.41 C
+ATOM 697 C GLU A 93 20.816 20.964 13.971 1.00 34.04 C
+ATOM 698 O GLU A 93 21.217 22.136 13.972 1.00 37.10 O
+ATOM 699 CB GLU A 93 22.827 19.630 14.806 1.00 36.08 C
+ATOM 700 CG GLU A 93 23.635 19.664 16.121 1.00100.00 C
+ATOM 701 CD GLU A 93 23.858 18.339 16.907 1.00100.00 C
+ATOM 702 OE1 GLU A 93 22.862 17.695 17.423 1.00100.00 O
+ATOM 703 OE2 GLU A 93 25.060 17.880 17.081 1.00100.00 O
+ATOM 704 N GLU A 94 19.911 20.554 13.095 1.00 33.03 N
+ATOM 705 CA GLU A 94 19.390 21.462 12.044 1.00 33.87 C
+ATOM 706 C GLU A 94 17.957 21.905 12.326 1.00 30.08 C
+ATOM 707 O GLU A 94 17.403 22.771 11.634 1.00 29.33 O
+ATOM 708 CB GLU A 94 19.373 20.759 10.693 1.00 36.71 C
+ATOM 709 CG GLU A 94 20.771 20.470 10.160 1.00 52.81 C
+ATOM 710 CD GLU A 94 20.788 20.210 8.656 1.00100.00 C
+ATOM 711 OE1 GLU A 94 19.722 20.405 7.957 1.00 57.89 O
+ATOM 712 OE2 GLU A 94 21.868 19.796 8.088 1.00 85.85 O
+ATOM 713 N LEU A 95 17.393 21.306 13.332 1.00 26.01 N
+ATOM 714 CA LEU A 95 16.011 21.563 13.709 1.00 26.71 C
+ATOM 715 C LEU A 95 15.801 23.027 14.206 1.00 33.16 C
+ATOM 716 O LEU A 95 16.584 23.603 15.002 1.00 28.74 O
+ATOM 717 CB LEU A 95 15.601 20.616 14.840 1.00 24.05 C
+ATOM 718 CG LEU A 95 14.137 20.768 15.253 1.00 37.37 C
+ATOM 719 CD1 LEU A 95 13.161 20.208 14.216 1.00 39.22 C
+ATOM 720 CD2 LEU A 95 13.808 20.048 16.563 1.00 48.43 C
+ATOM 721 N THR A 96 14.690 23.657 13.803 1.00 24.29 N
+ATOM 722 CA THR A 96 14.357 24.971 14.259 1.00 20.50 C
+ATOM 723 C THR A 96 12.842 25.027 14.364 1.00 29.60 C
+ATOM 724 O THR A 96 12.150 24.097 13.856 1.00 27.87 O
+ATOM 725 CB THR A 96 14.675 26.113 13.293 1.00 29.55 C
+ATOM 726 OG1 THR A 96 13.917 25.851 12.128 1.00 30.05 O
+ATOM 727 CG2 THR A 96 16.120 26.211 13.007 1.00 23.85 C
+ATOM 728 N ALA A 97 12.313 26.090 15.052 1.00 27.16 N
+ATOM 729 CA ALA A 97 10.851 26.183 15.191 1.00 37.74 C
+ATOM 730 C ALA A 97 10.166 26.814 14.004 1.00 64.29 C
+ATOM 731 O ALA A 97 9.815 27.983 14.121 1.00100.00 O
+ATOM 732 CB ALA A 97 10.299 26.681 16.508 1.00 35.84 C
+TER 733 ALA A 97
+HETATM 734 FE1 FES A1602 13.398 11.548 21.999 1.00 26.97 FE
+HETATM 735 FE2 FES A1602 12.925 10.090 19.701 1.00 26.54 FE
+HETATM 736 S1 FES A1602 14.657 9.885 21.071 1.00 26.27 S
+HETATM 737 S2 FES A1602 11.681 11.837 20.546 1.00 27.47 S
+HETATM 738 O HOH A1603 20.314 3.189 17.662 1.00 28.40 O
+HETATM 739 O HOH A1604 19.136 13.499 14.797 1.00 27.63 O
+HETATM 740 O HOH A1605 15.839 17.655 22.569 1.00 31.32 O
+HETATM 741 O HOH A1606 13.340 -3.911 18.366 1.00 31.87 O
+HETATM 742 O HOH A1607 17.589 8.577 14.886 1.00 25.57 O
+HETATM 743 O HOH A1608 3.158 6.964 15.663 1.00 32.70 O
+HETATM 744 O HOH A1609 12.607 3.196 0.028 1.00 35.81 O
+HETATM 745 O HOH A1610 17.941 10.294 12.971 1.00 28.21 O
+HETATM 746 O HOH A1611 1.926 1.370 9.724 1.00 37.77 O
+HETATM 747 O HOH A1612 11.412 3.410 19.732 1.00 37.42 O
+HETATM 748 O HOH A1613 8.807 17.793 25.373 1.00 41.85 O
+HETATM 749 O HOH A1614 3.590 11.528 5.863 1.00 39.49 O
+HETATM 750 O HOH A1615 25.052 1.593 11.348 1.00 43.97 O
+HETATM 751 O HOH A1616 -6.196 7.375 14.972 1.00 75.86 O
+HETATM 752 O HOH A1617 8.534 -0.956 17.306 1.00 37.45 O
+HETATM 753 O HOH A1618 6.639 15.107 8.525 1.00 36.12 O
+HETATM 754 O HOH A1619 22.246 2.005 21.737 1.00 36.05 O
+HETATM 755 O HOH A1620 14.535 -4.507 10.197 1.00 55.68 O
+HETATM 756 O HOH A1621 4.876 2.526 -1.355 1.00 41.58 O
+HETATM 757 O HOH A1622 11.330 5.913 -0.990 1.00 42.42 O
+HETATM 758 O HOH A1623 8.224 5.865 20.826 1.00 41.41 O
+HETATM 759 O HOH A1624 22.831 5.923 19.420 1.00 45.06 O
+HETATM 760 O HOH A1625 14.917 23.836 10.267 1.00 40.43 O
+HETATM 761 O HOH A1626 11.139 24.357 10.914 1.00 63.90 O
+HETATM 762 O HOH A1627 11.625 17.756 3.797 1.00 64.36 O
+HETATM 763 O HOH A1628 0.872 11.720 21.228 1.00 66.38 O
+HETATM 764 O HOH A1629 -0.211 4.813 15.867 1.00 63.96 O
+HETATM 765 O HOH A1630 20.658 -7.095 8.049 1.00 67.10 O
+HETATM 766 O HOH A1631 24.043 4.181 -2.687 1.00 53.06 O
+HETATM 767 O HOH A1632 21.936 6.378 21.945 1.00 55.43 O
+HETATM 768 O HOH A1633 19.025 24.652 14.863 1.00 51.35 O
+HETATM 769 O HOH A1634 11.308 8.680 28.143 1.00 44.39 O
+HETATM 770 O HOH A1635 -0.428 0.927 5.386 1.00 85.08 O
+HETATM 771 O HOH A1636 21.798 10.879 23.320 1.00 52.42 O
+HETATM 772 O HOH A1637 3.239 6.955 -0.065 1.00 55.66 O
+HETATM 773 O HOH A1638 22.779 2.365 18.908 1.00 43.93 O
+HETATM 774 O HOH A1639 24.188 5.146 11.189 1.00 45.31 O
+HETATM 775 O HOH A1640 -1.683 -0.913 1.878 1.00 69.36 O
+HETATM 776 O HOH A1641 8.696 6.563 -1.677 1.00 58.88 O
+HETATM 777 O HOH A1642 7.367 26.197 14.480 1.00 49.47 O
+HETATM 778 O HOH A1643 6.591 -1.657 -1.410 1.00 85.37 O
+HETATM 779 O HOH A1644 7.606 18.977 3.435 1.00 63.19 O
+HETATM 780 O HOH A1645 -3.822 10.414 11.859 1.00 57.70 O
+HETATM 781 O HOH A1646 21.749 12.594 6.625 1.00 51.80 O
+HETATM 782 O HOH A1647 23.131 4.812 23.785 1.00 50.20 O
+HETATM 783 O HOH A1648 16.610 3.001 -2.612 1.00 56.90 O
+HETATM 784 O HOH A1649 22.528 16.502 13.897 1.00 55.79 O
+HETATM 785 O HOH A1650 26.500 7.848 10.348 1.00 68.43 O
+HETATM 786 O HOH A1651 3.851 12.983 3.178 1.00 49.71 O
+HETATM 787 O HOH A1652 19.786 18.726 20.646 1.00 45.90 O
+HETATM 788 O HOH A1653 18.145 27.680 9.755 1.00 64.26 O
+HETATM 789 O HOH A1654 17.574 -8.112 7.017 1.00 76.51 O
+HETATM 790 O HOH A1655 22.282 13.839 15.539 1.00 60.51 O
+HETATM 791 O HOH A1656 21.110 -7.809 14.066 1.00 66.51 O
+HETATM 792 O HOH A1657 25.732 22.369 16.313 1.00 59.47 O
+HETATM 793 O HOH A1658 13.415 9.318 -2.947 1.00 59.85 O
+HETATM 794 O HOH A1659 13.899 22.771 7.168 1.00 63.98 O
+HETATM 795 O HOH A1660 27.481 5.665 17.885 1.00 79.40 O
+HETATM 796 O HOH A1661 8.580 -4.372 17.408 1.00 60.41 O
+HETATM 797 O HOH A1662 24.876 4.074 8.926 1.00 71.07 O
+HETATM 798 O HOH A1663 10.525 -6.340 15.708 1.00 53.48 O
+HETATM 799 O HOH A1664 -1.284 5.529 19.201 1.00 68.40 O
+HETATM 800 O HOH A1665 15.014 11.978 -2.461 1.00 64.00 O
+HETATM 801 O HOH A1666 14.106 -9.236 2.519 1.00 67.28 O
+HETATM 802 O HOH A1667 14.062 29.978 13.852 1.00 84.39 O
+HETATM 803 O HOH A1668 6.500 2.082 -3.927 1.00 73.15 O
+HETATM 804 O HOH A1669 -3.999 12.915 12.023 1.00 70.07 O
+HETATM 805 O HOH A1670 22.522 10.655 20.491 1.00 62.92 O
+HETATM 806 O HOH A1671 5.802 -4.428 16.828 1.00 64.57 O
+HETATM 807 O HOH A1672 -0.285 -5.312 2.050 1.00 83.51 O
+HETATM 808 O HOH A1673 -0.266 3.144 11.216 1.00 68.25 O
+HETATM 809 O HOH A1674 25.407 13.378 14.852 1.00 80.99 O
+HETATM 810 O HOH A1675 15.568 7.564 -2.586 1.00 71.16 O
+HETATM 811 O HOH A1676 4.787 10.976 22.962 1.00 65.51 O
+HETATM 812 O HOH A1677 25.854 23.790 19.080 1.00 69.96 O
+HETATM 813 O HOH A1678 6.047 15.849 24.673 1.00 76.93 O
+HETATM 814 O HOH A1679 3.270 10.385 25.458 1.00 68.03 O
+HETATM 815 O HOH A1680 17.147 -11.645 -0.378 1.00 76.39 O
+HETATM 816 O HOH A1681 3.889 11.272 28.440 1.00 57.34 O
+HETATM 817 O HOH A1682 0.829 10.575 6.206 1.00 61.71 O
+HETATM 818 O HOH A1683 -2.192 14.658 14.063 1.00 83.95 O
+CONECT 297 734
+CONECT 329 734
+CONECT 347 735
+CONECT 578 735
+CONECT 734 297 329 736 737
+CONECT 735 347 578 736 737
+CONECT 736 734 735
+CONECT 737 734 735
+MASTER 253 0 1 4 5 0 2 6 817 1 8 8
+END
*/
package jalview.ws.sifts;
+import jalview.api.DBRefEntryI;
import jalview.datamodel.DBRefEntry;
+import jalview.datamodel.DBRefSource;
import jalview.datamodel.Sequence;
import jalview.datamodel.SequenceI;
+import jalview.io.AppletFormatAdapter;
+import jalview.structure.StructureMapping;
-import java.io.ByteArrayOutputStream;
import java.io.File;
import java.io.IOException;
-import java.io.PrintStream;
+import java.util.ArrayList;
import java.util.HashMap;
import org.testng.Assert;
import org.testng.annotations.BeforeTest;
import org.testng.annotations.Test;
+import MCview.Atom;
import MCview.PDBfile;
public class SiftsClientTest
{
- private final ByteArrayOutputStream outContent = new ByteArrayOutputStream();
public static final String DEFAULT_SIFTS_DOWNLOAD_DIR = System
.getProperty("user.home")
@BeforeTest(alwaysRun = true)
public void populateExpectedMapping() throws SiftsException
{
- for (int x = 1; x <= 97; x++)
- {
- expectedMapping.put(50 + x, new int[] { x, u });
- }
+ expectedMapping.put(51, new int[] { 1, 2 });
+ expectedMapping.put(52, new int[] { 2, 7 });
+ expectedMapping.put(53, new int[] { 3, 12 });
+ expectedMapping.put(54, new int[] { 4, 24 });
+ expectedMapping.put(55, new int[] { 5, 33 });
+ expectedMapping.put(56, new int[] { 6, 40 });
+ expectedMapping.put(57, new int[] { 7, 47 });
+ expectedMapping.put(58, new int[] { 8, 55 });
+ expectedMapping.put(59, new int[] { 9, 62 });
+ expectedMapping.put(60, new int[] { 10, 69 });
+ expectedMapping.put(61, new int[] { 11, 76 });
+ expectedMapping.put(62, new int[] { 12, 83 });
+ expectedMapping.put(63, new int[] { 13, 87 });
+ expectedMapping.put(64, new int[] { 14, 95 });
+ expectedMapping.put(65, new int[] { 15, 102 });
+ expectedMapping.put(66, new int[] { 16, 111 });
+ expectedMapping.put(67, new int[] { 17, 122 });
+ expectedMapping.put(68, new int[] { 18, 131 });
+ expectedMapping.put(69, new int[] { 19, 137 });
+ expectedMapping.put(70, new int[] { 20, 144 });
+ expectedMapping.put(71, new int[] { 21, 152 });
+ expectedMapping.put(72, new int[] { 22, 160 });
+ expectedMapping.put(73, new int[] { 23, 167 });
+ expectedMapping.put(74, new int[] { 24, 179 });
+ expectedMapping.put(75, new int[] { 25, 187 });
+ expectedMapping.put(76, new int[] { 26, 195 });
+ expectedMapping.put(77, new int[] { 27, 203 });
+ expectedMapping.put(78, new int[] { 28, 208 });
+ expectedMapping.put(79, new int[] { 29, 213 });
+ expectedMapping.put(80, new int[] { 30, 222 });
+ expectedMapping.put(81, new int[] { 31, 231 });
+ expectedMapping.put(82, new int[] { 32, 240 });
+ expectedMapping.put(83, new int[] { 33, 244 });
+ expectedMapping.put(84, new int[] { 34, 252 });
+ expectedMapping.put(85, new int[] { 35, 260 });
+ expectedMapping.put(86, new int[] { 36, 268 });
+ expectedMapping.put(87, new int[] { 37, 275 });
+ expectedMapping.put(88, new int[] { 38, 287 });
+ expectedMapping.put(89, new int[] { 39, 293 });
+ expectedMapping.put(90, new int[] { 40, 299 });
+ expectedMapping.put(91, new int[] { 41, 310 });
+ expectedMapping.put(92, new int[] { 42, 315 });
+ expectedMapping.put(93, new int[] { 43, 319 });
+ expectedMapping.put(94, new int[] { 44, 325 });
+ expectedMapping.put(95, new int[] { 45, 331 });
+ expectedMapping.put(96, new int[] { 46, 337 });
+ expectedMapping.put(97, new int[] { 47, 343 });
+ expectedMapping.put(98, new int[] { 48, 349 });
+ expectedMapping.put(99, new int[] { 49, 354 });
+ expectedMapping.put(100, new int[] { 50, 358 });
+ expectedMapping.put(101, new int[] { 51, 367 });
+ expectedMapping.put(102, new int[] { 52, 375 });
+ expectedMapping.put(103, new int[] { 53, 384 });
+ expectedMapping.put(104, new int[] { 54, 391 });
+ expectedMapping.put(105, new int[] { 55, 395 });
+ expectedMapping.put(106, new int[] { 56, 401 });
+ expectedMapping.put(107, new int[] { 57, 409 });
+ expectedMapping.put(108, new int[] { 58, 417 });
+ expectedMapping.put(109, new int[] { 59, 426 });
+ expectedMapping.put(110, new int[] { 60, 434 });
+ expectedMapping.put(111, new int[] { 61, 442 });
+ expectedMapping.put(112, new int[] { 62, 451 });
+ expectedMapping.put(113, new int[] { 63, 457 });
+ expectedMapping.put(114, new int[] { 64, 468 });
+ expectedMapping.put(115, new int[] { 65, 476 });
+ expectedMapping.put(116, new int[] { 66, 484 });
+ expectedMapping.put(117, new int[] { 67, 492 });
+ expectedMapping.put(118, new int[] { 68, 500 });
+ expectedMapping.put(119, new int[] { 69, 509 });
+ expectedMapping.put(120, new int[] { 70, 517 });
+ expectedMapping.put(121, new int[] { 71, 525 });
+ expectedMapping.put(122, new int[] { 72, 534 });
+ expectedMapping.put(123, new int[] { 73, 538 });
+ expectedMapping.put(124, new int[] { 74, 552 });
+ expectedMapping.put(125, new int[] { 75, 559 });
+ expectedMapping.put(126, new int[] { 76, 567 });
+ expectedMapping.put(127, new int[] { 77, 574 });
+ expectedMapping.put(128, new int[] { 78, 580 });
+ expectedMapping.put(129, new int[] { 79, 585 });
+ expectedMapping.put(130, new int[] { 80, 590 });
+ expectedMapping.put(131, new int[] { 81, 602 });
+ expectedMapping.put(132, new int[] { 82, 609 });
+ expectedMapping.put(133, new int[] { 83, 616 });
+ expectedMapping.put(134, new int[] { 84, 622 });
+ expectedMapping.put(135, new int[] { 85, 630 });
+ expectedMapping.put(136, new int[] { 86, 637 });
+ expectedMapping.put(137, new int[] { 87, 644 });
+ expectedMapping.put(138, new int[] { 88, 652 });
+ expectedMapping.put(139, new int[] { 89, 661 });
+ expectedMapping.put(140, new int[] { 90, 668 });
+ expectedMapping.put(141, new int[] { 91, 678 });
+ expectedMapping.put(142, new int[] { 92, 687 });
+ expectedMapping.put(143, new int[] { 93, 696 });
+ expectedMapping.put(144, new int[] { 94, 705 });
+ expectedMapping.put(145, new int[] { 95, 714 });
+ expectedMapping.put(146, new int[] { 96, 722 });
+ expectedMapping.put(147, new int[] { 97, 729 });
}
@BeforeTest(alwaysRun = true)
{
// SIFTs entries are updated weekly - so use saved SIFTs file to enforce
// test reproducibility
+ new SiftsSettings();
SiftsSettings.setSiftDownloadDirectory(jalview.bin.Cache.getDefault(
"sifts_download_dir", DEFAULT_SIFTS_DOWNLOAD_DIR));
-
- File testSiftsFile = new File("test/jalview/io/" + testPDBId
- + ".xml.gz");
- PDBfile pdbFile = new PDBfile(false, false, false);
- pdbFile.setId(testPDBId);
- siftsClient = new SiftsClient(pdbFile, testSiftsFile);
+ SiftsSettings.setMapWithSifts(true);
+ SiftsSettings.setCacheThresholdInDays("2");
+ SiftsSettings.setFailSafePIDThreshold("70");
+ PDBfile pdbFile;
+ try
+ {
+ pdbFile = new PDBfile(false, false, false, "test/jalview/io/"
+ + testPDBId + ".pdb", AppletFormatAdapter.FILE);
+ siftsClient = new SiftsClient(pdbFile);
+ } catch (Exception e)
+ {
+ e.printStackTrace();
+ }
}
@AfterTest(alwaysRun = true)
siftsClient = null;
}
- @BeforeTest(alwaysRun = true)
- public void setUpStreams()
- {
- System.setOut(new PrintStream(outContent));
- }
-
- @AfterTest(alwaysRun = true)
- public void cleanUpStreams()
- {
- System.setOut(null);
- }
-
@Test(groups = { "Functional" })
public void getSIFTsFileTest() throws SiftsException
{
- Assert.assertTrue(SiftsClient.deleteSiftsFileByPDBId(testPDBId));
- SiftsClient.getSiftsFile(testPDBId);
- Assert.assertFalse(outContent.toString().contains(
- ">>> SIFTS File already downloaded for " + testPDBId));
-
- // test for SIFTs file caching
- SiftsClient.getSiftsFile(testPDBId);
- Assert.assertTrue(outContent.toString().contains(
- ">>> SIFTS File already downloaded for " + testPDBId));
+ File siftsFile;
+ try
+ {
+ siftsFile = SiftsClient.downloadSiftsFile(testPDBId);
+ FileAssert.assertFile(siftsFile);
+ // test for SIFTs file caching
+ SiftsSettings.setCacheThresholdInDays("0");
+ siftsFile = SiftsClient.getSiftsFile(testPDBId);
+ FileAssert.assertFile(siftsFile);
+ SiftsSettings.setCacheThresholdInDays("2");
+ } catch (IOException e)
+ {
+ e.printStackTrace();
+ }
}
@Test(groups = { "Functional" })
}
}
+
@Test(groups = { "Functional" })
public void getAllMappingAccessionTest()
{
HashMap<Integer, int[]> actualMapping = siftsClient.getGreedyMapping(
"A", testSeq,
null);
- Assert.assertEquals(actualMapping, expectedMapping);
Assert.assertEquals(testSeq.getStart(), 1);
Assert.assertEquals(testSeq.getEnd(), 147);
+ Assert.assertEquals(actualMapping, expectedMapping);
} catch (Exception e)
{
e.printStackTrace();
@Test(groups = { "Functional" })
private void getAtomIndexTest()
{
- // siftsClient.getAtomIndex(1, null);
- // Assert.assertTrue(true);
+ ArrayList<Atom> atoms = new ArrayList<Atom>();
+ Atom atom = new Atom(u, u, u);
+ atom.resNumber = 43;
+ atom.atomIndex = 7;
+ atoms.add(atom);
+ int actualAtomIndex = siftsClient.getAtomIndex(1, atoms);
+ Assert.assertEquals(actualAtomIndex, -1);
+ actualAtomIndex = siftsClient.getAtomIndex(43, atoms);
+ Assert.assertEquals(actualAtomIndex, 7);
}
@Test(
}
- @Test(groups = { "Functional" })
- private void populateAtomPositionsTest()
+ @Test(
+ groups = { "Functional" },
+ expectedExceptions = SiftsException.class)
+ private void populateAtomPositionsNullTest1()
+ throws IllegalArgumentException, SiftsException
{
+ siftsClient.populateAtomPositions(null, null);
}
+ @Test(
+ groups = { "Functional" },
+ expectedExceptions = SiftsException.class)
+ private void populateAtomPositionsNullTest2()
+ throws IllegalArgumentException, SiftsException
+ {
+ siftsClient.populateAtomPositions("A", null);
+ }
+
@Test(groups = { "Functional" })
public void getValidSourceDBRefTest()
{
+ try
+ {
+ DBRefEntryI actualValidSrcDBRef = siftsClient
+ .getValidSourceDBRef(testSeq);
+ DBRefEntryI expectedDBRef = new DBRefEntry();
+ expectedDBRef.setSource(DBRefSource.UNIPROT);
+ expectedDBRef.setAccessionId("P00221");
+ expectedDBRef.setStartRes(1);
+ expectedDBRef.setEndRes(147);
+ expectedDBRef.setVersion("");
+ Assert.assertEquals(actualValidSrcDBRef, expectedDBRef);
+ } catch (Exception e)
+ {
+ }
+ }
+
+ @Test(
+ groups = { "Functional" },
+ expectedExceptions = SiftsException.class)
+ public void getValidSourceDBRefExceptionTest() throws SiftsException
+ {
+ SequenceI invalidTestSeq = new Sequence("testSeq", "ABCDEFGH");
+ try
+ {
+ siftsClient.getValidSourceDBRef(invalidTestSeq);
+ } catch (SiftsException e)
+ {
+ throw new SiftsException(e.getMessage());
+ }
+ }
+
+ @Test(
+ groups = { "Functional" },
+ expectedExceptions = SiftsException.class)
+ public void getValidSourceDBRefExceptionXTest() throws SiftsException
+ {
+ SequenceI invalidTestSeq = new Sequence("testSeq", "ABCDEFGH");
+ DBRefEntry invalidDBRef = new DBRefEntry();
+ invalidDBRef.setAccessionId("BLAR");
+ invalidTestSeq.addDBRef(invalidDBRef);
+ try
+ {
+ siftsClient.getValidSourceDBRef(invalidTestSeq);
+ } catch (SiftsException e)
+ {
+ throw new SiftsException(e.getMessage());
+ }
}
@Test(groups = { "Functional" })
public void isValidDBRefEntryTest()
{
+ DBRefEntryI validDBRef = new DBRefEntry();
+ validDBRef.setSource(DBRefSource.UNIPROT);
+ validDBRef.setAccessionId("P00221");
+ validDBRef.setStartRes(1);
+ validDBRef.setEndRes(147);
+ validDBRef.setVersion("");
+ Assert.assertTrue(siftsClient.isValidDBRefEntry(validDBRef));
+ }
+ @Test(groups = { "Functional" })
+ public void getSiftsStructureMappingTest()
+ {
+ try
+ {
+ Assert.assertTrue(SiftsSettings.isMapWithSifts());
+ StructureMapping strucMapping = siftsClient.getSiftsStructureMapping(
+ testSeq, testPDBId, "A");
+ String expectedMappingOutput = "\nSequence ⟷ Structure mapping details\n"
+ + "Method: SIFTS\n\n"
+ + "P00221 : 1 - 97 Maps to \n"
+ + "1A70|A : 51 - 147\n\n"
+ + "P00221 AAYKVTLVTPTGNVEFQCPDDVYILDAAEEEGIDLPYSCRAGSCSSCAGKLKTGSLNQDDQSFLD\n"
+ + " |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||\n"
+ + "1A70|A AAYKVTLVTPTGNVEFQCPDDVYILDAAEEEGIDLPYSCRAGSCSSCAGKLKTGSLNQDDQSFLD\n\n"
+
+ + "P00221 DDQIDEGWVLTCAAYPVSDVTIETHKEEELTA\n"
+ + " |||||||||||||||||||||||||| |||||\n"
+ + "1A70|A DDQIDEGWVLTCAAYPVSDVTIETHKKEELTA\n\n" +
+
+ "Length of alignment = 97\n" + "Percentage ID = 98.97\n";
+
+ Assert.assertEquals(strucMapping.getMappingDetailsOutput(),
+ expectedMappingOutput);
+ Assert.assertEquals(strucMapping.getMapping(), expectedMapping);
+ } catch (SiftsException e)
+ {
+ e.printStackTrace();
+ }
+ }
+
+ @Test(groups = { "Functional" })
+ public void getEntityCountTest()
+ {
+ int actualEntityCount = siftsClient.getEntityCount();
+ System.out.println("actual entity count : " + actualEntityCount);
+ Assert.assertEquals(actualEntityCount, 1);
+ }
+
+ @Test(groups = { "Functional" })
+ public void getDbAccessionIdTest()
+ {
+ String actualDbAccId = siftsClient.getDbAccessionId();
+ System.out.println("Actual Db Accession Id: " + actualDbAccId);
+ Assert.assertEquals(actualDbAccId, "1a70");
+ }
+
+ @Test(groups = { "Functional" })
+ public void getDbCoordSysTest()
+ {
+ String actualDbCoordSys = siftsClient.getDbCoordSys();
+ System.out.println("Actual DbCoordSys: " + actualDbCoordSys);
+ Assert.assertEquals(actualDbCoordSys, "PDBe");
+ }
+
+ @Test(groups = { "Functional" })
+ public void getDbSourceTest()
+ {
+ String actualDbSource = siftsClient.getDbSource();
+ System.out.println("Actual DbSource: " + actualDbSource);
+ Assert.assertEquals(actualDbSource, "PDBe");
+ }
+
+ @Test(groups = { "Functional" })
+ public void getDbVersionTest()
+ {
+ String actualDbVersion = siftsClient.getDbVersion();
+ System.out.println("Actual DbVersion: " + actualDbVersion);
+ Assert.assertEquals(actualDbVersion, "2.0");
}
}
git://source.jalview.org / jalview.git / commitdiff