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PDBsum entry 2gwe

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DNA PDB id
2gwe
Jmol
Contents
DNA/RNA
Metals
__K ×30
Waters ×163
HEADER    DNA                                     04-MAY-06   2GWE
TITLE     CRYSTAL STRUCTURE OF D(G4T4G4) WITH SIX QUADRUPLEXES IN THE
TITLE    2 ASYMMETRIC UNIT.
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: 5'-D(*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*G)-3';
COMPND   3 CHAIN: A, B, C, D, E, F, G, H, I, J, K, L;
COMPND   4 ENGINEERED: YES
SOURCE    MOL_ID: 1;
SOURCE   2 SYNTHETIC: YES;
SOURCE   3 OTHER_DETAILS: OXYTRICHA NOVA TELOMERIC SEQUENCE
KEYWDS    OXYTRICHA, G-QUARTET, G-QUADRUPLEX, G-TETRAD, G-TETRAPLEX,
KEYWDS   2 SIX QUADRUPLEXES, ASYMMETRIC UNIT., DNA
EXPDTA    X-RAY DIFFRACTION
AUTHOR    M.P.H.LEE,S.HAIDER,G.N.PARKINSON,S.NEIDLE
REVDAT   2   24-FEB-09 2GWE    1       VERSN
REVDAT   1   19-JUN-07 2GWE    0
JRNL        AUTH   M.P.H.LEE,S.HAIDER,G.N.PARKINSON,S.NEIDLE
JRNL        TITL   CRYSTAL STRUCTURE OF D(G4T4G4) WITH FOUR AND SIX
JRNL        TITL 2 QUADRUPLEXES IN THE ASYMMETRIC UNIT.
JRNL        REF    TO BE PUBLISHED
JRNL        REFN
REMARK   1
REMARK   2
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : SHELXH-97
REMARK   3   AUTHORS     : G.M.SHELDRICK
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 8.00
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 4.000
REMARK   3   COMPLETENESS FOR RANGE        (%) : 83.4
REMARK   3   CROSS-VALIDATION METHOD           : THROUGHOUT
REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT (NO CUTOFF).
REMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : 0.233
REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : 0.229
REMARK   3   FREE R VALUE                  (NO CUTOFF) : 0.318
REMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 9.994
REMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : 1787
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : 17881
REMARK   3
REMARK   3  FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F).
REMARK   3   R VALUE   (WORKING + TEST SET, F>4SIG(F)) : 0.208
REMARK   3   R VALUE          (WORKING SET, F>4SIG(F)) : 0.203
REMARK   3   FREE R VALUE                  (F>4SIG(F)) : 0.293
REMARK   3   FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : 10.027
REMARK   3   FREE R VALUE TEST SET COUNT   (F>4SIG(F)) : 1495
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (F>4SIG(F)) : 14910
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS      : 0
REMARK   3   NUCLEIC ACID ATOMS : 3036
REMARK   3   HETEROGEN ATOMS    : 30
REMARK   3   SOLVENT ATOMS      : 163
REMARK   3
REMARK   3  MODEL REFINEMENT.
REMARK   3   OCCUPANCY SUM OF NON-HYDROGEN ATOMS      : 3229.00
REMARK   3   OCCUPANCY SUM OF HYDROGEN ATOMS          : 0.00
REMARK   3   NUMBER OF DISCRETELY DISORDERED RESIDUES : 0
REMARK   3   NUMBER OF LEAST-SQUARES PARAMETERS       : 12931
REMARK   3   NUMBER OF RESTRAINTS                     : 15033
REMARK   3
REMARK   3  RMS DEVIATIONS FROM RESTRAINT TARGET VALUES.
REMARK   3   BOND LENGTHS                         (A) : 0.003
REMARK   3   ANGLE DISTANCES                      (A) : 0.018
REMARK   3   SIMILAR DISTANCES (NO TARGET VALUES) (A) : 0.000
REMARK   3   DISTANCES FROM RESTRAINT PLANES      (A) : 0.006
REMARK   3   ZERO CHIRAL VOLUMES               (A**3) : 0.000
REMARK   3   NON-ZERO CHIRAL VOLUMES           (A**3) : 0.040
REMARK   3   ANTI-BUMPING DISTANCE RESTRAINTS     (A) : 0.010
REMARK   3   RIGID-BOND ADP COMPONENTS         (A**2) : 0.000
REMARK   3   SIMILAR ADP COMPONENTS            (A**2) : 0.077
REMARK   3   APPROXIMATELY ISOTROPIC ADPS      (A**2) : 0.000
REMARK   3
REMARK   3  BULK SOLVENT MODELING.
REMARK   3   METHOD USED: MOEWS & KRETSINGER, J.MOL.BIOL.91(1973)201-228
REMARK   3
REMARK   3  STEREOCHEMISTRY TARGET VALUES : ENGH & HUBER
REMARK   3   SPECIAL CASE: NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: ANISOTROPIC SCALING APPLIED BY THE
REMARK   3  METHOD OF PARKIN, MOEZZI & HOPE, J.APPL.CRYST.28(1995)53-56
REMARK   4
REMARK   4 2GWE COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 05-MAY-06.
REMARK 100 THE RCSB ID CODE IS RCSB037630.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION
REMARK 200  DATE OF DATA COLLECTION        : 28-APR-03
REMARK 200  TEMPERATURE           (KELVIN) : 100.0
REMARK 200  PH                             : 7.00
REMARK 200  NUMBER OF CRYSTALS USED        : 1
REMARK 200
REMARK 200  SYNCHROTRON              (Y/N) : Y
REMARK 200  RADIATION SOURCE               : ESRF
REMARK 200  BEAMLINE                       : ID29
REMARK 200  X-RAY GENERATOR MODEL          : NULL
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.862451
REMARK 200  MONOCHROMATOR                  : LIQUID NITROGEN COOLED
REMARK 200                                   CHANNEL-CUT SILICON
REMARK 200                                   MONOCHROMATOR
REMARK 200  OPTICS                         : A CYLINDRICAL GRAZING
REMARK 200                                   INCIDENCE MIRROR
REMARK 200
REMARK 200  DETECTOR TYPE                  : CCD
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 210
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : ADSC
REMARK 200  DATA SCALING SOFTWARE          : DENZO
REMARK 200
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 18290
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.200
REMARK 200  RESOLUTION RANGE LOW       (A) : 17.000
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -2.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.5
REMARK 200  DATA REDUNDANCY                : 4.950
REMARK 200  R MERGE                    (I) : 0.07500
REMARK 200  R SYM                      (I) : NULL
REMARK 200   FOR THE DATA SET  : 15.4600
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.28
REMARK 200  COMPLETENESS FOR SHELL     (%) : 95.9
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL
REMARK 200  R MERGE FOR SHELL          (I) : 0.26300
REMARK 200  R SYM FOR SHELL            (I) : NULL
REMARK 200   FOR SHELL         : 5.400
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: EPMR
REMARK 200 STARTING MODEL: THE FIRST QUADRUPLEX OF NDB ENTRY CODE UD0014
REMARK 200  OR PDB ENTRY CODE 1JRN WITH NOTHING ELSE.
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS   (%): 36.30
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.93
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: MAGNESIUM CHLORIDE, POTASSIUM
REMARK 280  CHLORIDE, SPERMINE TETRAHYDROCHLORIDE, DNA, BR-ACO-19, MPD,
REMARK 280  POTASSIUM CACODYLATE BUFFER, VAPOR DIFFUSION, HANGING DROP,
REMARK 280  TEMPERATURE 285K, PH 7.00
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       23.82250
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       48.50550
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       39.44050
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       48.50550
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       23.82250
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       39.44050
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1, 2, 3, 4, 5, 6
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: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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 350
REMARK 350 BIOMOLECULE: 2
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D
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 350
REMARK 350 BIOMOLECULE: 3
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, F
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 350
REMARK 350 BIOMOLECULE: 4
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: G, H
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 350
REMARK 350 BIOMOLECULE: 5
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: I, J
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 350
REMARK 350 BIOMOLECULE: 6
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: K, L
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 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 K 234        DISTANCE =  5.13 ANGSTROMS
REMARK 525    HOH H 224        DISTANCE =  5.32 ANGSTROMS
REMARK 525    HOH F 265        DISTANCE =  5.79 ANGSTROMS
REMARK 525    HOH G 293        DISTANCE =  5.57 ANGSTROMS
REMARK 525    HOH D 316        DISTANCE =  5.18 ANGSTROMS
REMARK 525    HOH J 313        DISTANCE =  5.84 ANGSTROMS
REMARK 620
REMARK 620 METAL COORDINATION
REMARK 620  (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 620  SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K A 161   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG B  16   O6
REMARK 620 2  DG A   2   O6  114.9
REMARK 620 3   K A 162   K   129.6  47.5
REMARK 620 4  DG A  11   O6  107.5 106.8  59.3
REMARK 620 5  DG A  12   O6   71.9 171.8 132.4  74.2
REMARK 620 6  DG B  15   O6   74.3  67.0  55.3  71.3 120.5
REMARK 620 7  DG A   1   O6   72.1  70.8 118.3 176.8 108.5 105.5
REMARK 620 8   K B 160   K    52.4 129.4 176.3 123.8  50.3 126.6  58.6
REMARK 620 9  DG B  22   O6  173.8  70.7  51.9  67.7 102.7 106.8 113.0 126.5
REMARK 620 10  DG B  21   O6  105.6 108.4 124.4 113.8  64.3 174.2  69.2
REMARK 620  53.2  73.9
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620     9
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K A 162   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG A   2   O6
REMARK 620 2  DG A   3   O6   87.1
REMARK 620 3  DG A  10   O6  135.0 104.5
REMARK 620 4  DG B  14   O6  152.9  75.0  70.4
REMARK 620 5  DG B  23   O6   76.2  64.9  70.4 112.7
REMARK 620 6   K A 163   K   121.9  49.9  54.6  60.2  52.6
REMARK 620 7  DG A  11   O6  102.5 137.9  97.2  79.0 157.2 135.5
REMARK 620 8  DG B  15   O6   67.8  85.7 154.4  90.3 134.4 129.9  61.7
REMARK 620 9  DG B  22   O6   76.2 157.4  78.2 125.7  95.9 128.5  62.1 101.5
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K A 163   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG A   4   O6
REMARK 620 2  DG B  24   O6   63.1
REMARK 620 3   K A 164   K    53.2  47.0
REMARK 620 4  DG A   3   O6   73.8 118.3 126.3
REMARK 620 5  DG A  10   O6  172.5 109.4 121.4 112.1
REMARK 620 6  DG B  13   O6   75.5 104.2  57.2 105.3 106.4
REMARK 620 7  DG B  14   O6  120.1 165.4 121.7  75.3  66.7  65.1
REMARK 620 8  DG B  23   O6  103.8  77.0 123.9  72.7  74.5 178.0 114.0
REMARK 620 9  DG A   9   O6  104.2  66.6  51.0 171.7  70.6  66.5  99.3 115.5
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K A 164   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DT A   5   O2
REMARK 620 2  DT A   7   O2   71.4
REMARK 620 3  DG A   4   O6   77.5 130.6
REMARK 620 4  DG B  24   O6  127.3 158.7  68.7
REMARK 620 5 HOH A 227   O    70.4 117.3  85.5  67.8
REMARK 620 6  DG B  13   O6   96.6  75.6  70.9 108.4 155.3
REMARK 620 7  DG A   9   N1  164.2 109.8 110.3  49.3  96.0  99.0
REMARK 620 8 HOH A 195   O    96.4  71.0 151.3  94.8  66.1 137.8  70.0
REMARK 620 9  DG A   9   O6  156.2  91.6 103.3  73.1 133.2  62.3  37.6  93.4
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K B 160   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG B  16   O6
REMARK 620 2  DT B  17   O2   79.0
REMARK 620 3  DG A  12   O6   74.5 134.9
REMARK 620 4  DG A  12   N1   51.2  98.0  37.4
REMARK 620 5 HOH B 177   O    98.2  78.1  70.6  56.5
REMARK 620 6  DG A   1   O6   64.1  98.2 101.9 107.6 162.3
REMARK 620 7  DT B  19   O2  128.9  71.1 151.9 167.8 114.3  80.1
REMARK 620 8  DG B  21   O6  100.4 155.9  66.0 100.2 125.4  61.2  91.8
REMARK 620 9 HOH B 192   O   158.1  99.1  92.7 108.2  60.4 137.2  69.2  90.0
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K C 145   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DT C  31   O2
REMARK 620 2  DT C  29   O2   80.3
REMARK 620 3  DG D  37   O6   78.3  93.8
REMARK 620 4 HOH C 211   O    67.2 103.3 137.7
REMARK 620 5  DG C  28   O6  132.6  71.0  67.2 155.0
REMARK 620 6  DG C  33   O6   94.8 159.6  65.8  92.9  99.3
REMARK 620 7  DG D  48   O6  157.7 121.1 104.1  99.5  66.0  67.1
REMARK 620 8   K C 146   K   123.8 120.3  50.9 135.9  52.3  47.0  53.2
REMARK 620 N                    1     2     3     4     5     6     7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K C 146   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG D  37   O6
REMARK 620 2  DG C  27   O6  101.5
REMARK 620 3  DG C  34   O6  112.4 109.2
REMARK 620 4  DG D  38   O6   66.7  74.1  66.3
REMARK 620 5   K C 147   K   117.6  57.0  52.3  51.5
REMARK 620 6  DG C  28   O6   73.6  68.3 174.0 117.0 125.2
REMARK 620 7  DG C  33   O6   71.6 173.1  74.1 102.3 125.5 109.1
REMARK 620 8  DG D  47   O6  173.4  71.9  70.4 110.2  58.8 103.6 115.0
REMARK 620 9  DG D  48   O6  108.2 115.9 109.6 169.9 134.2  67.9  67.6  75.7
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K C 147   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG C  27   O6
REMARK 620 2  DG C  34   O6  102.8
REMARK 620 3  DG C  35   O6  135.1  98.0
REMARK 620 4  DG D  38   O6   74.8  70.7  75.3
REMARK 620 5  DG D  46   O6  155.2  76.2  68.6 126.1
REMARK 620 6  DG D  47   O6   64.1  66.0 159.3 109.1  93.9
REMARK 620 7  DG C  26   O6   93.6 124.8 106.5 163.1  68.5  75.4
REMARK 620 8  DG D  39   O6   85.9 155.2  61.3  89.8 105.4 137.2  77.0
REMARK 620 9   K C 148   K   131.2 125.9  47.5 119.9  54.4 130.8  59.0  51.1
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K C 148   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG C  36   O6
REMARK 620 2  DG C  35   O6   74.7
REMARK 620 3  DG D  46   O6  113.7  71.3
REMARK 620 4  DG D  40   O6   69.8 104.1 172.6
REMARK 620 5   K D 149   K    53.5 127.8 130.9  56.5
REMARK 620 6  DG C  25   O6  114.4 168.4 109.4  73.8  61.0
REMARK 620 7  DG C  26   O6  174.2 105.6  61.5 115.4 126.5  66.2
REMARK 620 8  DG D  39   O6  112.7  66.9 103.5  69.1 125.5 102.0  72.3
REMARK 620 9  DG D  45   O6   75.5 121.9  77.0 110.5  54.3  68.8  99.8 170.1
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K D 149   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG C  36   O6
REMARK 620 2  DG D  40   O6   64.0
REMARK 620 3  DT D  41   O2  126.9  70.3
REMARK 620 4 HOH D 197   O    82.2 100.8  81.1
REMARK 620 5  DG C  25   O6   94.6  64.9  89.4 165.0
REMARK 620 6  DT D  43   O2  147.9 129.5  83.3 117.1  72.7
REMARK 620 7  DG D  45   O6   67.8  99.5 147.9 131.1  59.4  80.5
REMARK 620 N                    1     2     3     4     5     6
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K E 151   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG E  59   O6
REMARK 620 2  DG F  70   O6   68.7
REMARK 620 3  DG E  49   O6  173.7 117.3
REMARK 620 4  DG E  50   O6  113.0  68.4  69.2
REMARK 620 5  DG F  64   O6   99.8 168.4  74.3 119.1
REMARK 620 6  DG F  69   O6  113.1  78.2  71.1 105.5 106.6
REMARK 620 7   K F 152   K    60.6  52.5 120.8  52.5 123.5 130.0
REMARK 620 8  DG E  60   O6   72.9 106.1 106.1 168.2  68.2  62.8 133.1
REMARK 620 9   K F 150   K   121.9 130.0  56.4 125.1  54.7  52.1 176.6  49.8
REMARK 620 10  DG F  63   O6   70.3 105.0 105.3  74.1  70.6 176.1  53.0
REMARK 620  117.6 124.8
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620     9
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K E 153   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG F  72   O6
REMARK 620 2  DG E  58   O6   99.7
REMARK 620 3  DG F  71   O6   68.9  71.6
REMARK 620 4   K F 152   K   126.8  54.5  59.3
REMARK 620 5  DG E  57   O6   65.4  70.4 112.6 124.3
REMARK 620 6  DG F  61   O6  118.1 107.0 173.0 114.1  72.8
REMARK 620 7   K E 154   K    54.3 124.0 122.2 177.8  53.9  64.5
REMARK 620 8  DG F  62   O6  158.6  60.1 107.4  49.0  98.8  66.6 129.1
REMARK 620 9  DG E  51   O6  115.9 103.6  63.8  49.8 173.9 110.4 132.0  78.3
REMARK 620 10  DG E  52   O6   77.9 173.8 102.2 122.5 113.1  79.0  59.3
REMARK 620  122.9  72.8
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620     9
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K E 154   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG F  72   O6
REMARK 620 2 HOH E 176   O    78.7
REMARK 620 3 HOH E 269   O   100.9  66.7
REMARK 620 4  DT E  53   O2  132.1  79.9 109.0
REMARK 620 5  DT E  55   O2  148.5 127.0  78.0  75.7
REMARK 620 6  DG E  57   O6   60.8 132.1  95.4 146.5  87.8
REMARK 620 7  DG F  61   O6   93.8 155.2 138.1  88.3  69.6  58.5
REMARK 620 8  DG E  52   O6   70.0  92.9 159.3  68.8 119.7  96.0  62.4
REMARK 620 N                    1     2     3     4     5     6     7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K F 150   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG E  49   O6
REMARK 620 2  DG F  64   O6   66.9
REMARK 620 3  DG F  69   O6   64.8 101.1
REMARK 620 4  DG E  60   O6  104.2  70.6  66.1
REMARK 620 5  DT F  67   O2   76.6 134.9  85.6 146.9
REMARK 620 6 HOH F 206   O   152.8  85.9 124.5  65.0 126.6
REMARK 620 7 HOH F 208   O   136.3 154.0  84.6  89.3  70.4  70.4
REMARK 620 8  DT F  65   O2   97.0  80.1 158.5 132.7  78.9  76.9 103.8
REMARK 620 N                    1     2     3     4     5     6     7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K F 152   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG E  58   O6
REMARK 620 2  DG E  59   O6   94.4
REMARK 620 3  DG F  70   O6   72.0  63.4
REMARK 620 4  DG F  71   O6   66.8 154.5  93.5
REMARK 620 5  DG E  50   O6  124.8 105.2  72.0  75.2
REMARK 620 6  DG F  62   O6   65.6  73.8 115.6 110.4 169.5
REMARK 620 7  DG E  51   O6  105.4 145.1 150.1  59.9  87.0  88.4
REMARK 620 8  DG F  62   N1  100.7  87.1 148.3 112.3 130.8  39.2  61.4
REMARK 620 9  DG F  63   O6  154.0  63.8 106.7 138.3  77.0  93.4  88.3  66.2
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K G 166   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG G  84   O6
REMARK 620 2  DG H  93   O6   71.5
REMARK 620 3   K H 165   K    50.5  49.1
REMARK 620 4  DG G  74   O6  176.5 112.0 132.2
REMARK 620 5  DG H  94   O6  115.3  81.0 129.8  65.2
REMARK 620 6  DG G  83   O6   77.9 120.6 128.4  99.4  68.0
REMARK 620 7  DG H  87   O6  108.2 172.0 124.3  68.5 105.9  66.5
REMARK 620 8  DG H  88   O6   59.5 105.4  56.4 119.3 168.5 100.6  68.5
REMARK 620 9   K G 167   K   133.0 130.4 176.5  44.3  50.4  55.1  55.8 124.1
REMARK 620 10  DG G  73   O6  112.3  69.7  62.1  70.2 110.5 168.2 103.7
REMARK 620  80.8 114.4
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620     9
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K G 167   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG G  74   O6
REMARK 620 2  DG G  82   O6  131.6
REMARK 620 3  DG H  94   O6   72.8  83.2
REMARK 620 4  DG H  95   O6   78.1  63.4  96.6
REMARK 620 5  DG G  83   O6  106.5  98.4  63.0 155.2
REMARK 620 6  DG H  87   O6   73.4 153.3  99.0 141.6  60.4
REMARK 620 7  DG G  75   O6   91.7 102.0 162.4  71.4 131.5  84.0
REMARK 620 8  DG H  86   O6  153.1  73.4 126.9 113.0  74.0  84.5  70.6
REMARK 620 9   K G 168   K   120.8  53.3 132.9  51.1 132.5 127.8  48.7  62.2
REMARK 620 10  DG G  82   N1  160.3  37.4  88.2  99.5  67.7 115.9 106.2
REMARK 620  45.7  68.7
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620     9
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K G 168   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG H  95   O6
REMARK 620 2  DG G  75   O6   79.6
REMARK 620 3  DG G  76   O6  113.3  70.1
REMARK 620 4  DG H  86   O6  106.6  69.1 114.8
REMARK 620 5  DG H  96   O6   77.0 121.9  71.9 169.0
REMARK 620 6  DG G  81   O6  114.6 165.2 105.5 101.6  67.7
REMARK 620 7  DG H  85   O6  170.1  98.7  74.8  63.9 111.7  66.6
REMARK 620 8   K G 169   K   131.4 125.6  57.1 120.7  54.5  48.4  57.3
REMARK 620 9  DG G  82   O6   64.1 107.6 177.0  65.5 108.3  77.1 107.7 125.5
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K G 169   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DT G  77   O2
REMARK 620 2  DG H  96   O6  123.6
REMARK 620 3 HOH G 187   O    69.2  67.1
REMARK 620 4  DG G  81   O6  165.4  70.7 123.5
REMARK 620 5  DG H  85   O6  103.9 101.7 155.9  67.4
REMARK 620 6  DT G  79   O2   74.3 160.7 119.1  92.2  78.8
REMARK 620 7 HOH G 235   O    84.4 102.3  59.8  96.1 144.1  69.9
REMARK 620 8  DG G  76   O6   75.7  68.1  86.9 110.1  69.0 128.3 145.7
REMARK 620 N                    1     2     3     4     5     6     7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K H 165   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DT H  89   O2
REMARK 620 2  DT H  91   O2   77.0
REMARK 620 3 HOH H 180   O    82.9 121.6
REMARK 620 4 HOH H 193   O    99.5  78.8  51.3
REMARK 620 5  DG G  84   O6  123.7 158.5  71.2 101.2
REMARK 620 6  DG H  93   O6  153.0  82.6 123.3  93.6  75.9
REMARK 620 7  DG H  88   O6   74.4 132.3  91.7 142.9  58.0 108.1
REMARK 620 8  DG G  73   O6   94.3  76.6 160.0 148.2  94.6  63.6  68.5
REMARK 620 N                    1     2     3     4     5     6     7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K I 156   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG J 118   O6
REMARK 620 2   K J 157   K    54.8
REMARK 620 3  DG I 108   O6  105.1 134.2
REMARK 620 4  DG J 111   O6  109.1  54.5 120.2
REMARK 620 5  DG I  97   O6  114.9 115.1 110.7  97.2
REMARK 620 6  DG I  98   O6   72.7  49.3 174.0  65.7  66.2
REMARK 620 7  DG J 112   O6  170.5 124.1  68.7  69.9  74.4 114.2
REMARK 620 8  DG J 117   O6   73.6 126.9  66.4 170.7  73.8 107.6 108.9
REMARK 620 9   K J 155   K   125.5 173.9  51.8 125.3  58.9 124.7  56.9  52.2
REMARK 620 10  DG I 107   O6   68.2  58.9  75.7  73.8 170.9 108.1 102.9
REMARK 620  115.2 127.2
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620     9
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K I 159   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DT I 101   O2
REMARK 620 2  DT I 103   O2   77.9
REMARK 620 3  DT I 103   N3   50.8  37.6
REMARK 620 4  DG I 105   O6  161.1  91.9 112.2
REMARK 620 5  DG J 109   O6   90.9  81.5  61.9  71.8
REMARK 620 6   K J 158   K   121.0 122.1 109.6  51.9  47.8
REMARK 620 7 HOH J 198   O    72.0 116.2 117.3 126.8 150.8 121.6
REMARK 620 8  DG I 105   N1  160.2 109.1 143.4  38.6 108.3  71.9  88.4
REMARK 620 9  DG J 120   O6  122.3 154.4 167.9  72.6 111.3  63.9  63.1  46.6
REMARK 620 10  DG I 100   O6   73.5 136.4  99.3 105.1  67.0  53.8  85.2
REMARK 620  108.9  68.6
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620     9
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K J 155   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG I  97   O6
REMARK 620 2  DG J 112   O6   63.1
REMARK 620 3  DT J 113   O2   89.6  69.3
REMARK 620 4  DT J 115   O2   73.9 125.2  78.3
REMARK 620 5  DG J 117   O6   61.9  93.4 151.4  95.1
REMARK 620 6 HOH J 175   O   146.6  83.4  77.4 131.2 124.6
REMARK 620 7  DG I 108   O6   90.8  61.0 123.5 153.9  58.8  72.1
REMARK 620 N                    1     2     3     4     5     6
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K J 157   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG J 110   O6
REMARK 620 2  DG J 119   O6  104.0
REMARK 620 3  DG I 106   O6   70.8  59.7
REMARK 620 4  DG I 106   N1   45.2  95.6  37.7
REMARK 620 5  DG I 107   O6   80.9 155.8 101.2  70.8
REMARK 620 6  DG J 118   O6  125.3  95.8  76.9  83.0  63.4
REMARK 620 7  DG J 118   N1  152.1  64.8  81.8 108.3  99.6  38.9
REMARK 620 8  DG I  99   O6   69.4  68.5 101.4 106.9 133.9 161.8 123.1
REMARK 620 9  DG J 111   O6   91.2 133.1 161.2 124.5  69.5 111.0 115.3  76.4
REMARK 620 10  DG I  98   O6  153.3  73.1 124.7 159.4 112.9  81.2  51.5
REMARK 620  85.3  73.9
REMARK 620 11   K J 158   K    53.9  50.2  50.3  64.0 130.9 125.7 111.6
REMARK 620  51.2 123.1 116.2
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620     9     10
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K J 158   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG I 105   O6
REMARK 620 2  DG J 109   O6   74.3
REMARK 620 3  DG J 110   O6  109.7  71.8
REMARK 620 4  DG J 119   O6  112.3 173.0 106.8
REMARK 620 5  DG J 120   O6   59.3 105.0 168.8  77.6
REMARK 620 6  DG I 106   O6   78.4 121.1  70.1  63.6 103.9
REMARK 620 7  DG I  99   O6  169.9  97.3  72.1  75.9 119.1 111.2
REMARK 620 8  DG I 100   O6  103.4  75.2 123.7 100.7  64.2 162.9  68.4
REMARK 620 N                    1     2     3     4     5     6     7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K K 170   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1   K K 171   K
REMARK 620 2  DG L 144   O6   60.3
REMARK 620 3 HOH K 182   O   119.8  65.8
REMARK 620 4  DT K 125   O2  120.4 129.9  76.9
REMARK 620 5  DG K 129   O6   53.9  74.2 131.0 151.9
REMARK 620 6  DG L 133   O6   47.8 108.1 153.3  90.4  65.6
REMARK 620 7  DT K 127   O2  117.9 152.3 122.3  76.4  83.4  75.9
REMARK 620 8 HOH K 190   O   148.3  97.4  59.7  91.0 100.6 145.2  70.7
REMARK 620 9  DG K 124   O6   49.8  71.7  89.9  76.2 103.7  64.1 130.6 149.2
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K K 171   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG K 124   O6
REMARK 620 2  DG L 134   O6  118.6
REMARK 620 3  DG L 143   O6  104.7 106.4
REMARK 620 4   K K 172   K   130.9  47.8  58.6
REMARK 620 5  DG L 144   O6   65.8 171.2  78.7 136.2
REMARK 620 6  DG K 129   O6  102.5 107.1 118.2 126.4  64.1
REMARK 620 7  DG K 130   O6  172.5  67.4  68.5  48.9 108.9  78.8
REMARK 620 8  DG L 133   O6   72.7  68.9 171.5 116.6 106.9  70.3 114.5
REMARK 620 9  DG K 123   O6   74.9  66.1  72.6  56.3 122.6 169.0 105.1  98.8
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K K 172   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG L 135   O6
REMARK 620 2   K L 173   K    46.1
REMARK 620 3  DG K 123   O6   82.9 124.8
REMARK 620 4  DG L 134   O6   89.6 119.1  70.3
REMARK 620 5  DG L 143   O6  133.6 129.8  67.1 110.7
REMARK 620 6  DG L 142   O6  101.5  55.5 159.0 129.7  96.4
REMARK 620 7  DG K 122   O6   72.9  58.3  92.3 157.0  73.9  69.8
REMARK 620 8  DG K 130   O6  157.6 124.4 110.8  79.0  68.9  72.4 122.3
REMARK 620 9  DG K 131   O6   63.0  47.9 133.1  77.9 159.2  65.0 105.8  95.5
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K L 173   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG L 135   O6
REMARK 620 2  DG L 136   O6   70.2
REMARK 620 3  DG K 121   O6   99.3  74.5
REMARK 620 4  DG K 132   O6  122.8  72.2 110.2
REMARK 620 5  DG L 141   O6  170.3 109.8  71.7  65.1
REMARK 620 6  DG L 142   O6  105.5 174.3 110.2 108.3  75.2
REMARK 620 7   K L 174   K   129.9  60.9  59.2  51.0  48.9 124.1
REMARK 620 8  DG K 122   O6   73.6 118.9  64.8 163.5  98.7  62.0 121.4
REMARK 620 9  DG K 131   O6   73.2 109.0 169.3  80.4 115.2  65.7 131.5 105.2
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                               K L 174   K
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DT L 139   O2
REMARK 620 2  DG L 136   O6  122.2
REMARK 620 3 HOH K 178   O   121.5  89.3
REMARK 620 4  DG K 121   O6   81.2  62.2 151.0
REMARK 620 5  DG K 132   O6  168.3  64.7  65.6  95.5
REMARK 620 6  DG L 141   O6  102.5 101.3 119.3  66.2  66.1
REMARK 620 7  DT L 137   O2   68.9  67.5  83.7  89.2 122.4 155.1
REMARK 620 N                    1     2     3     4     5     6
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K C 145
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K C 146
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K C 147
REMARK 800 SITE_IDENTIFIER: AC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K C 148
REMARK 800 SITE_IDENTIFIER: AC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K D 149
REMARK 800 SITE_IDENTIFIER: AC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K F 150
REMARK 800 SITE_IDENTIFIER: AC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K E 151
REMARK 800 SITE_IDENTIFIER: AC8
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K F 152
REMARK 800 SITE_IDENTIFIER: AC9
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K E 153
REMARK 800 SITE_IDENTIFIER: BC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K E 154
REMARK 800 SITE_IDENTIFIER: BC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K J 155
REMARK 800 SITE_IDENTIFIER: BC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K I 156
REMARK 800 SITE_IDENTIFIER: BC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K J 157
REMARK 800 SITE_IDENTIFIER: BC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K J 158
REMARK 800 SITE_IDENTIFIER: BC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K I 159
REMARK 800 SITE_IDENTIFIER: BC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K B 160
REMARK 800 SITE_IDENTIFIER: BC8
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 161
REMARK 800 SITE_IDENTIFIER: BC9
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 162
REMARK 800 SITE_IDENTIFIER: CC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 163
REMARK 800 SITE_IDENTIFIER: CC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 164
REMARK 800 SITE_IDENTIFIER: CC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K H 165
REMARK 800 SITE_IDENTIFIER: CC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K G 166
REMARK 800 SITE_IDENTIFIER: CC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K G 167
REMARK 800 SITE_IDENTIFIER: CC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K G 168
REMARK 800 SITE_IDENTIFIER: CC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K G 169
REMARK 800 SITE_IDENTIFIER: CC8
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K K 170
REMARK 800 SITE_IDENTIFIER: CC9
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K K 171
REMARK 800 SITE_IDENTIFIER: DC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K K 172
REMARK 800 SITE_IDENTIFIER: DC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K L 173
REMARK 800 SITE_IDENTIFIER: DC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K L 174
DBREF  2GWE A    1    12  PDB    2GWE     2GWE             1     12
DBREF  2GWE B   13    24  PDB    2GWE     2GWE            13     24
DBREF  2GWE C   25    36  PDB    2GWE     2GWE            25     36
DBREF  2GWE D   37    48  PDB    2GWE     2GWE            37     48
DBREF  2GWE E   49    60  PDB    2GWE     2GWE            49     60
DBREF  2GWE F   61    72  PDB    2GWE     2GWE            61     72
DBREF  2GWE G   73    84  PDB    2GWE     2GWE            73     84
DBREF  2GWE H   85    96  PDB    2GWE     2GWE            85     96
DBREF  2GWE I   97   108  PDB    2GWE     2GWE            97    108
DBREF  2GWE J  109   120  PDB    2GWE     2GWE           109    120
DBREF  2GWE K  121   132  PDB    2GWE     2GWE           121    132
DBREF  2GWE L  133   144  PDB    2GWE     2GWE           133    144
SEQRES   1 A   12   DG  DG  DG  DG  DT  DT  DT  DT  DG  DG  DG  DG
SEQRES   1 B   12   DG  DG  DG  DG  DT  DT  DT  DT  DG  DG  DG  DG
SEQRES   1 C   12   DG  DG  DG  DG  DT  DT  DT  DT  DG  DG  DG  DG
SEQRES   1 D   12   DG  DG  DG  DG  DT  DT  DT  DT  DG  DG  DG  DG
SEQRES   1 E   12   DG  DG  DG  DG  DT  DT  DT  DT  DG  DG  DG  DG
SEQRES   1 F   12   DG  DG  DG  DG  DT  DT  DT  DT  DG  DG  DG  DG
SEQRES   1 G   12   DG  DG  DG  DG  DT  DT  DT  DT  DG  DG  DG  DG
SEQRES   1 H   12   DG  DG  DG  DG  DT  DT  DT  DT  DG  DG  DG  DG
SEQRES   1 I   12   DG  DG  DG  DG  DT  DT  DT  DT  DG  DG  DG  DG
SEQRES   1 J   12   DG  DG  DG  DG  DT  DT  DT  DT  DG  DG  DG  DG
SEQRES   1 K   12   DG  DG  DG  DG  DT  DT  DT  DT  DG  DG  DG  DG
SEQRES   1 L   12   DG  DG  DG  DG  DT  DT  DT  DT  DG  DG  DG  DG
HET      K  C 145       1
HET      K  C 146       1
HET      K  C 147       1
HET      K  C 148       1
HET      K  D 149       1
HET      K  F 150       1
HET      K  E 151       1
HET      K  F 152       1
HET      K  E 153       1
HET      K  E 154       1
HET      K  J 155       1
HET      K  I 156       1
HET      K  J 157       1
HET      K  J 158       1
HET      K  I 159       1
HET      K  B 160       1
HET      K  A 161       1
HET      K  A 162       1
HET      K  A 163       1
HET      K  A 164       1
HET      K  H 165       1
HET      K  G 166       1
HET      K  G 167       1
HET      K  G 168       1
HET      K  G 169       1
HET      K  K 170       1
HET      K  K 171       1
HET      K  K 172       1
HET      K  L 173       1
HET      K  L 174       1
HETNAM       K POTASSIUM ION
FORMUL  13    K    30(K 1+)
FORMUL  43  HOH   *163(H2 O)
LINK         K     K A 161                 O6   DG B  16     1555   1555  2.62
LINK         K     K A 161                 O6   DG A   2     1555   1555  2.92
LINK         K     K A 161                 K     K A 162     1555   1555  3.44
LINK         K     K A 161                 O6   DG A  11     1555   1555  2.60
LINK         K     K A 161                 O6   DG A  12     1555   1555  2.89
LINK         K     K A 161                 O6   DG B  15     1555   1555  2.66
LINK         K     K A 161                 O6   DG A   1     1555   1555  2.45
LINK         K     K A 161                 K     K B 160     1555   1555  3.32
LINK         K     K A 161                 O6   DG B  22     1555   1555  2.84
LINK         K     K A 161                 O6   DG B  21     1555   1555  2.61
LINK         K     K A 162                 O6   DG A   2     1555   1555  2.60
LINK         K     K A 162                 O6   DG A   3     1555   1555  2.84
LINK         K     K A 162                 O6   DG A  10     1555   1555  2.72
LINK         K     K A 162                 O6   DG B  14     1555   1555  2.77
LINK         K     K A 162                 O6   DG B  23     1555   1555  3.03
LINK         K     K A 162                 K     K A 163     1555   1555  3.18
LINK         K     K A 162                 O6   DG A  11     1555   1555  3.08
LINK         K     K A 162                 O6   DG B  15     1555   1555  2.91
LINK         K     K A 162                 O6   DG B  22     1555   1555  2.80
LINK         K     K A 163                 O6   DG A   4     1555   1555  2.83
LINK         K     K A 163                 O6   DG B  24     1555   1555  3.05
LINK         K     K A 163                 K     K A 164     1555   1555  3.42
LINK         K     K A 163                 O6   DG A   3     1555   1555  2.56
LINK         K     K A 163                 O6   DG A  10     1555   1555  2.74
LINK         K     K A 163                 O6   DG B  13     1555   1555  2.72
LINK         K     K A 163                 O6   DG B  14     1555   1555  3.01
LINK         K     K A 163                 O6   DG B  23     1555   1555  2.76
LINK         K     K A 163                 O6   DG A   9     1555   1555  2.71
LINK         K     K A 164                 O2   DT A   5     1555   1555  3.08
LINK         K     K A 164                 O2   DT A   7     1555   1555  2.69
LINK         K     K A 164                 O6   DG A   4     1555   1555  2.85
LINK         K     K A 164                 O6   DG B  24     1555   1555  2.61
LINK         K     K A 164                 O   HOH A 227     1555   1555  3.00
LINK         K     K A 164                 O6   DG B  13     1555   1555  3.01
LINK         K     K A 164                 N1   DG A   9     1555   1555  3.71
LINK         K     K A 164                 O   HOH A 195     1555   1555  2.75
LINK         K     K A 164                 O6   DG A   9     1555   1555  2.72
LINK         K     K B 160                 O6   DG B  16     1555   1555  2.70
LINK         K     K B 160                 O2   DT B  17     1555   1555  3.09
LINK         K     K B 160                 O6   DG A  12     1555   1555  2.67
LINK         K     K B 160                 N1   DG A  12     1555   1555  3.72
LINK         K     K B 160                 O   HOH B 177     1555   1555  2.86
LINK         K     K B 160                 O6   DG A   1     1555   1555  2.92
LINK         K     K B 160                 O2   DT B  19     1555   1555  2.56
LINK         K     K B 160                 O6   DG B  21     1555   1555  2.73
LINK         K     K B 160                 O   HOH B 192     1555   1555  3.12
LINK         K     K C 145                 O2   DT C  31     1555   1555  2.82
LINK         K     K C 145                 O2   DT C  29     1555   1555  3.13
LINK         K     K C 145                 O6   DG D  37     1555   1555  2.95
LINK         K     K C 145                 O   HOH C 211     1555   1555  2.74
LINK         K     K C 145                 O6   DG C  28     1555   1555  3.00
LINK         K     K C 145                 O6   DG C  33     1555   1555  2.59
LINK         K     K C 145                 O6   DG D  48     1555   1555  2.63
LINK         K     K C 145                 K     K C 146     1555   1555  3.31
LINK         K     K C 146                 O6   DG D  37     1555   1555  2.71
LINK         K     K C 146                 O6   DG C  27     1555   1555  2.68
LINK         K     K C 146                 O6   DG C  34     1555   1555  2.76
LINK         K     K C 146                 O6   DG D  38     1555   1555  3.08
LINK         K     K C 146                 K     K C 147     1555   1555  3.35
LINK         K     K C 146                 O6   DG C  28     1555   1555  2.79
LINK         K     K C 146                 O6   DG C  33     1555   1555  2.44
LINK         K     K C 146                 O6   DG D  47     1555   1555  2.70
LINK         K     K C 146                 O6   DG D  48     1555   1555  2.73
LINK         K     K C 147                 O6   DG C  27     1555   1555  2.94
LINK         K     K C 147                 O6   DG C  34     1555   1555  2.74
LINK         K     K C 147                 O6   DG C  35     1555   1555  3.00
LINK         K     K C 147                 O6   DG D  38     1555   1555  2.80
LINK         K     K C 147                 O6   DG D  46     1555   1555  2.76
LINK         K     K C 147                 O6   DG D  47     1555   1555  3.02
LINK         K     K C 147                 O6   DG C  26     1555   1555  2.74
LINK         K     K C 147                 O6   DG D  39     1555   1555  2.87
LINK         K     K C 147                 K     K C 148     1555   1555  3.47
LINK         K     K C 148                 O6   DG C  36     1555   1555  2.46
LINK         K     K C 148                 O6   DG C  35     1555   1555  2.64
LINK         K     K C 148                 O6   DG D  46     1555   1555  2.92
LINK         K     K C 148                 O6   DG D  40     1555   1555  2.75
LINK         K     K C 148                 K     K D 149     1555   1555  3.33
LINK         K     K C 148                 O6   DG C  25     1555   1555  2.61
LINK         K     K C 148                 O6   DG C  26     1555   1555  3.13
LINK         K     K C 148                 O6   DG D  39     1555   1555  2.79
LINK         K     K C 148                 O6   DG D  45     1555   1555  2.53
LINK         K     K D 149                 O6   DG C  36     1555   1555  2.71
LINK         K     K D 149                 O6   DG D  40     1555   1555  2.92
LINK         K     K D 149                 O2   DT D  41     1555   1555  2.92
LINK         K     K D 149                 O   HOH D 197     1555   1555  2.60
LINK         K     K D 149                 O6   DG C  25     1555   1555  3.07
LINK         K     K D 149                 O2   DT D  43     1555   1555  2.92
LINK         K     K D 149                 O6   DG D  45     1555   1555  2.76
LINK         K     K E 151                 O6   DG E  59     1555   1555  2.59
LINK         K     K E 151                 O6   DG F  70     1555   1555  2.83
LINK         K     K E 151                 O6   DG E  49     1555   1555  2.53
LINK         K     K E 151                 O6   DG E  50     1555   1555  3.00
LINK         K     K E 151                 O6   DG F  64     1555   1555  2.74
LINK         K     K E 151                 O6   DG F  69     1555   1555  2.68
LINK         K     K E 151                 K     K F 152     1555   1555  3.33
LINK         K     K E 151                 O6   DG E  60     1555   1555  3.03
LINK         K     K E 151                 K     K F 150     1555   1555  3.40
LINK         K     K E 151                 O6   DG F  63     1555   1555  2.76
LINK         K     K E 153                 O6   DG F  72     1555   1555  2.81
LINK         K     K E 153                 O6   DG E  58     1555   1555  2.93
LINK         K     K E 153                 O6   DG F  71     1555   1555  2.76
LINK         K     K E 153                 K     K F 152     1555   1555  3.42
LINK         K     K E 153                 O6   DG E  57     1555   1555  2.61
LINK         K     K E 153                 O6   DG F  61     1555   1555  2.49
LINK         K     K E 153                 K     K E 154     1555   1555  3.48
LINK         K     K E 153                 O6   DG F  62     1555   1555  3.22
LINK         K     K E 153                 O6   DG E  51     1555   1555  2.75
LINK         K     K E 153                 O6   DG E  52     1555   1555  2.74
LINK         K     K E 154                 O6   DG F  72     1555   1555  2.93
LINK         K     K E 154                 O   HOH E 176     1555   1555  2.64
LINK         K     K E 154                 O   HOH E 269     1555   1555  2.72
LINK         K     K E 154                 O2   DT E  53     1555   1555  2.92
LINK         K     K E 154                 O2   DT E  55     1555   1555  2.69
LINK         K     K E 154                 O6   DG E  57     1555   1555  2.87
LINK         K     K E 154                 O6   DG F  61     1555   1555  3.29
LINK         K     K E 154                 O6   DG E  52     1555   1555  3.14
LINK         K     K F 150                 O6   DG E  49     1555   1555  2.90
LINK         K     K F 150                 O6   DG F  64     1555   1555  2.88
LINK         K     K F 150                 O6   DG F  69     1555   1555  2.75
LINK         K     K F 150                 O6   DG E  60     1555   1555  2.73
LINK         K     K F 150                 O2   DT F  67     1555   1555  2.58
LINK         K     K F 150                 O   HOH F 206     1555   1555  2.97
LINK         K     K F 150                 O   HOH F 208     1555   1555  2.96
LINK         K     K F 150                 O2   DT F  65     1555   1555  3.00
LINK         K     K F 152                 O6   DG E  58     1555   1555  2.94
LINK         K     K F 152                 O6   DG E  59     1555   1555  3.06
LINK         K     K F 152                 O6   DG F  70     1555   1555  2.76
LINK         K     K F 152                 O6   DG F  71     1555   1555  3.11
LINK         K     K F 152                 O6   DG E  50     1555   1555  2.82
LINK         K     K F 152                 O6   DG F  62     1555   1555  2.76
LINK         K     K F 152                 O6   DG E  51     1555   1555  2.67
LINK         K     K F 152                 N1   DG F  62     1555   1555  3.60
LINK         K     K F 152                 O6   DG F  63     1555   1555  2.77
LINK         K     K G 166                 O6   DG G  84     1555   1555  2.70
LINK         K     K G 166                 O6   DG H  93     1555   1555  2.88
LINK         K     K G 166                 K     K H 165     1555   1555  3.38
LINK         K     K G 166                 O6   DG G  74     1555   1555  3.12
LINK         K     K G 166                 O6   DG H  94     1555   1555  2.69
LINK         K     K G 166                 O6   DG G  83     1555   1555  2.67
LINK         K     K G 166                 O6   DG H  87     1555   1555  2.84
LINK         K     K G 166                 O6   DG H  88     1555   1555  2.84
LINK         K     K G 166                 K     K G 167     1555   1555  3.54
LINK         K     K G 166                 O6   DG G  73     1555   1555  2.41
LINK         K     K G 167                 O6   DG G  74     1555   1555  2.54
LINK         K     K G 167                 O6   DG G  82     1555   1555  2.58
LINK         K     K G 167                 O6   DG H  94     1555   1555  2.76
LINK         K     K G 167                 O6   DG H  95     1555   1555  2.86
LINK         K     K G 167                 O6   DG G  83     1555   1555  2.97
LINK         K     K G 167                 O6   DG H  87     1555   1555  3.05
LINK         K     K G 167                 O6   DG G  75     1555   1555  2.94
LINK         K     K G 167                 O6   DG H  86     1555   1555  2.80
LINK         K     K G 167                 K     K G 168     1555   1555  3.31
LINK         K     K G 167                 N1   DG G  82     1555   1555  3.70
LINK         K     K G 168                 O6   DG H  95     1555   1555  2.69
LINK         K     K G 168                 O6   DG G  75     1555   1555  2.60
LINK         K     K G 168                 O6   DG G  76     1555   1555  2.69
LINK         K     K G 168                 O6   DG H  86     1555   1555  3.19
LINK         K     K G 168                 O6   DG H  96     1555   1555  2.57
LINK         K     K G 168                 O6   DG G  81     1555   1555  2.77
LINK         K     K G 168                 O6   DG H  85     1555   1555  2.57
LINK         K     K G 168                 K     K G 169     1555   1555  3.17
LINK         K     K G 168                 O6   DG G  82     1555   1555  2.72
LINK         K     K G 169                 O2   DT G  77     1555   1555  3.27
LINK         K     K G 169                 O6   DG H  96     1555   1555  2.68
LINK         K     K G 169                 O   HOH G 187     1555   1555  3.19
LINK         K     K G 169                 O6   DG G  81     1555   1555  2.46
LINK         K     K G 169                 O6   DG H  85     1555   1555  2.80
LINK         K     K G 169                 O2   DT G  79     1555   1555  2.72
LINK         K     K G 169                 O   HOH G 235     1555   1555  2.88
LINK         K     K G 169                 O6   DG G  76     1555   1555  2.84
LINK         K     K H 165                 O2   DT H  89     1555   1555  3.00
LINK         K     K H 165                 O2   DT H  91     1555   1555  2.62
LINK         K     K H 165                 O   HOH H 180     1555   1555  3.05
LINK         K     K H 165                 O   HOH H 193     1555   1555  2.70
LINK         K     K H 165                 O6   DG G  84     1555   1555  2.67
LINK         K     K H 165                 O6   DG H  93     1555   1555  2.64
LINK         K     K H 165                 O6   DG H  88     1555   1555  2.98
LINK         K     K H 165                 O6   DG G  73     1555   1555  3.10
LINK         K     K I 156                 O6   DG J 118     1555   1555  2.72
LINK         K     K I 156                 K     K J 157     1555   1555  3.14
LINK         K     K I 156                 O6   DG I 108     1555   1555  2.62
LINK         K     K I 156                 O6   DG J 111     1555   1555  2.80
LINK         K     K I 156                 O6   DG I  97     1555   1555  2.70
LINK         K     K I 156                 O6   DG I  98     1555   1555  3.10
LINK         K     K I 156                 O6   DG J 112     1555   1555  2.86
LINK         K     K I 156                 O6   DG J 117     1555   1555  2.60
LINK         K     K I 156                 K     K J 155     1555   1555  3.66
LINK         K     K I 156                 O6   DG I 107     1555   1555  2.45
LINK         K     K I 159                 O2   DT I 101     1555   1555  3.25
LINK         K     K I 159                 O2   DT I 103     1555   1555  2.61
LINK         K     K I 159                 N3   DT I 103     1555   1555  3.69
LINK         K     K I 159                 O6   DG I 105     1555   1555  2.33
LINK         K     K I 159                 O6   DG J 109     1555   1555  2.95
LINK         K     K I 159                 K     K J 158     1555   1555  3.32
LINK         K     K I 159                 O   HOH J 198     1555   1555  2.89
LINK         K     K I 159                 N1   DG I 105     1555   1555  3.57
LINK         K     K I 159                 O6   DG J 120     1555   1555  2.59
LINK         K     K I 159                 O6   DG I 100     1555   1555  3.13
LINK         K     K J 155                 O6   DG I  97     1555   1555  3.24
LINK         K     K J 155                 O6   DG J 112     1555   1555  3.18
LINK         K     K J 155                 O2   DT J 113     1555   1555  2.76
LINK         K     K J 155                 O2   DT J 115     1555   1555  2.64
LINK         K     K J 155                 O6   DG J 117     1555   1555  2.91
LINK         K     K J 155                 O   HOH J 175     1555   1555  2.77
LINK         K     K J 155                 O6   DG I 108     1555   1555  2.90
LINK         K     K J 157                 O6   DG J 110     1555   1555  2.79
LINK         K     K J 157                 O6   DG J 119     1555   1555  3.04
LINK         K     K J 157                 O6   DG I 106     1555   1555  2.84
LINK         K     K J 157                 N1   DG I 106     1555   1555  3.71
LINK         K     K J 157                 O6   DG I 107     1555   1555  2.81
LINK         K     K J 157                 O6   DG J 118     1555   1555  2.72
LINK         K     K J 157                 N1   DG J 118     1555   1555  3.62
LINK         K     K J 157                 O6   DG I  99     1555   1555  3.20
LINK         K     K J 157                 O6   DG J 111     1555   1555  2.73
LINK         K     K J 157                 O6   DG I  98     1555   1555  2.60
LINK         K     K J 157                 K     K J 158     1555   1555  3.50
LINK         K     K J 158                 O6   DG I 105     1555   1555  2.63
LINK         K     K J 158                 O6   DG J 109     1555   1555  2.56
LINK         K     K J 158                 O6   DG J 110     1555   1555  2.92
LINK         K     K J 158                 O6   DG J 119     1555   1555  2.81
LINK         K     K J 158                 O6   DG J 120     1555   1555  3.19
LINK         K     K J 158                 O6   DG I 106     1555   1555  2.76
LINK         K     K J 158                 O6   DG I  99     1555   1555  2.91
LINK         K     K J 158                 O6   DG I 100     1555   1555  2.93
LINK         K     K K 170                 K     K K 171     1555   1555  3.40
LINK         K     K K 170                 O6   DG L 144     1555   1555  2.56
LINK         K     K K 170                 O   HOH K 182     1555   1555  2.84
LINK         K     K K 170                 O2   DT K 125     1555   1555  3.02
LINK         K     K K 170                 O6   DG K 129     1555   1555  2.65
LINK         K     K K 170                 O6   DG L 133     1555   1555  3.13
LINK         K     K K 170                 O2   DT K 127     1555   1555  2.65
LINK         K     K K 170                 O   HOH K 190     1555   1555  2.83
LINK         K     K K 170                 O6   DG K 124     1555   1555  2.80
LINK         K     K K 171                 O6   DG K 124     1555   1555  2.67
LINK         K     K K 171                 O6   DG L 134     1555   1555  3.06
LINK         K     K K 171                 O6   DG L 143     1555   1555  2.76
LINK         K     K K 171                 K     K K 172     1555   1555  3.36
LINK         K     K K 171                 O6   DG L 144     1555   1555  3.09
LINK         K     K K 171                 O6   DG K 129     1555   1555  2.82
LINK         K     K K 171                 O6   DG K 130     1555   1555  2.98
LINK         K     K K 171                 O6   DG L 133     1555   1555  2.66
LINK         K     K K 171                 O6   DG K 123     1555   1555  2.84
LINK         K     K K 172                 O6   DG L 135     1555   1555  3.00
LINK         K     K K 172                 K     K L 173     1555   1555  3.49
LINK         K     K K 172                 O6   DG K 123     1555   1555  2.96
LINK         K     K K 172                 O6   DG L 134     1555   1555  2.62
LINK         K     K K 172                 O6   DG L 143     1555   1555  3.04
LINK         K     K K 172                 O6   DG L 142     1555   1555  2.70
LINK         K     K K 172                 O6   DG K 122     1555   1555  2.78
LINK         K     K K 172                 O6   DG K 130     1555   1555  2.65
LINK         K     K K 172                 O6   DG K 131     1555   1555  2.99
LINK         K     K L 173                 O6   DG L 135     1555   1555  2.58
LINK         K     K L 173                 O6   DG L 136     1555   1555  2.73
LINK         K     K L 173                 O6   DG K 121     1555   1555  2.55
LINK         K     K L 173                 O6   DG K 132     1555   1555  2.63
LINK         K     K L 173                 O6   DG L 141     1555   1555  2.75
LINK         K     K L 173                 O6   DG L 142     1555   1555  2.96
LINK         K     K L 173                 K     K L 174     1555   1555  3.40
LINK         K     K L 173                 O6   DG K 122     1555   1555  3.11
LINK         K     K L 173                 O6   DG K 131     1555   1555  2.67
LINK         K     K L 174                 O2   DT L 139     1555   1555  2.60
LINK         K     K L 174                 O6   DG L 136     1555   1555  3.16
LINK         K     K L 174                 O   HOH K 178     1555   1555  2.82
LINK         K     K L 174                 O6   DG K 121     1555   1555  3.03
LINK         K     K L 174                 O6   DG K 132     1555   1555  2.69
LINK         K     K L 174                 O6   DG L 141     1555   1555  2.62
LINK         K     K L 174                 O2   DT L 137     1555   1555  3.00
SITE     1 AC1  8  DG C  28   DT C  29   DT C  31   DG C  33
SITE     2 AC1  8   K C 146  HOH C 211   DG D  37   DG D  48
SITE     1 AC2 10  DG C  27   DG C  28   DG C  33   DG C  34
SITE     2 AC2 10   K C 145    K C 147   DG D  37   DG D  38
SITE     3 AC2 10  DG D  47   DG D  48
SITE     1 AC3 10  DG C  26   DG C  27   DG C  34   DG C  35
SITE     2 AC3 10   K C 146    K C 148   DG D  38   DG D  39
SITE     3 AC3 10  DG D  46   DG D  47
SITE     1 AC4 10  DG C  25   DG C  26   DG C  35   DG C  36
SITE     2 AC4 10   K C 147   DG D  39   DG D  40   DG D  45
SITE     3 AC4 10  DG D  46    K D 149
SITE     1 AC5  8  DG C  25   DG C  36    K C 148   DG D  40
SITE     2 AC5  8  DT D  41   DT D  43   DG D  45  HOH D 197
SITE     1 AC6  9  DG E  49   DG E  60    K E 151   DG F  64
SITE     2 AC6  9  DT F  65   DT F  67   DG F  69  HOH F 206
SITE     3 AC6  9 HOH F 208
SITE     1 AC7 10  DG E  49   DG E  50   DG E  59   DG E  60
SITE     2 AC7 10  DG F  63   DG F  64   DG F  69   DG F  70
SITE     3 AC7 10   K F 150    K F 152
SITE     1 AC8 10  DG E  50   DG E  51   DG E  58   DG E  59
SITE     2 AC8 10   K E 151    K E 153   DG F  62   DG F  63
SITE     3 AC8 10  DG F  70   DG F  71
SITE     1 AC9 10  DG E  51   DG E  52   DG E  57   DG E  58
SITE     2 AC9 10   K E 154   DG F  61   DG F  62   DG F  71
SITE     3 AC9 10  DG F  72    K F 152
SITE     1 BC1  9  DG E  52   DT E  53   DT E  55   DG E  57
SITE     2 BC1  9   K E 153  HOH E 176  HOH E 269   DG F  61
SITE     3 BC1  9  DG F  72
SITE     1 BC2  8  DG I  97   DG I 108    K I 156   DG J 112
SITE     2 BC2  8  DT J 113   DT J 115   DG J 117  HOH J 175
SITE     1 BC3 10  DG I  97   DG I  98   DG I 107   DG I 108
SITE     2 BC3 10  DG J 111   DG J 112   DG J 117   DG J 118
SITE     3 BC3 10   K J 155    K J 157
SITE     1 BC4 10  DG I  98   DG I  99   DG I 106   DG I 107
SITE     2 BC4 10   K I 156   DG J 110   DG J 111   DG J 118
SITE     3 BC4 10  DG J 119    K J 158
SITE     1 BC5 10  DG I  99   DG I 100   DG I 105   DG I 106
SITE     2 BC5 10   K I 159   DG J 109   DG J 110   DG J 119
SITE     3 BC5 10  DG J 120    K J 157
SITE     1 BC6  8  DG I 100   DT I 101   DT I 103   DG I 105
SITE     2 BC6  8  DG J 109   DG J 120    K J 158  HOH J 198
SITE     1 BC7  8  DG A   1   DG A  12    K A 161   DG B  16
SITE     2 BC7  8  DT B  17   DT B  19   DG B  21  HOH B 177
SITE     1 BC8 10  DG A   1   DG A   2   DG A  11   DG A  12
SITE     2 BC8 10   K A 162   DG B  15   DG B  16   DG B  21
SITE     3 BC8 10  DG B  22    K B 160
SITE     1 BC9 10  DG A   2   DG A   3   DG A  10   DG A  11
SITE     2 BC9 10   K A 161    K A 163   DG B  14   DG B  15
SITE     3 BC9 10  DG B  22   DG B  23
SITE     1 CC1 10  DG A   3   DG A   4   DG A   9   DG A  10
SITE     2 CC1 10   K A 162    K A 164   DG B  13   DG B  14
SITE     3 CC1 10  DG B  23   DG B  24
SITE     1 CC2  9  DG A   4   DT A   5   DT A   7   DG A   9
SITE     2 CC2  9   K A 163  HOH A 195  HOH A 227   DG B  13
SITE     3 CC2  9  DG B  24
SITE     1 CC3  9  DG G  73   DG G  84    K G 166   DG H  88
SITE     2 CC3  9  DT H  89   DT H  91   DG H  93  HOH H 180
SITE     3 CC3  9 HOH H 193
SITE     1 CC4 10  DG G  73   DG G  74   DG G  83   DG G  84
SITE     2 CC4 10   K G 167   DG H  87   DG H  88   DG H  93
SITE     3 CC4 10  DG H  94    K H 165
SITE     1 CC5 10  DG G  74   DG G  75   DG G  82   DG G  83
SITE     2 CC5 10   K G 166    K G 168   DG H  86   DG H  87
SITE     3 CC5 10  DG H  94   DG H  95
SITE     1 CC6 10  DG G  75   DG G  76   DG G  81   DG G  82
SITE     2 CC6 10   K G 167    K G 169   DG H  85   DG H  86
SITE     3 CC6 10  DG H  95   DG H  96
SITE     1 CC7  8  DG G  76   DT G  77   DT G  79   DG G  81
SITE     2 CC7  8   K G 168  HOH G 235   DG H  85   DG H  96
SITE     1 CC8  9  DG K 124   DT K 125   DT K 127   DG K 129
SITE     2 CC8  9   K K 171  HOH K 182  HOH K 190   DG L 133
SITE     3 CC8  9  DG L 144
SITE     1 CC9 10  DG K 123   DG K 124   DG K 129   DG K 130
SITE     2 CC9 10   K K 170    K K 172   DG L 133   DG L 134
SITE     3 CC9 10  DG L 143   DG L 144
SITE     1 DC1 10  DG K 122   DG K 123   DG K 130   DG K 131
SITE     2 DC1 10   K K 171   DG L 134   DG L 135   DG L 142
SITE     3 DC1 10  DG L 143    K L 173
SITE     1 DC2 10  DG K 121   DG K 122   DG K 131   DG K 132
SITE     2 DC2 10   K K 172   DG L 135   DG L 136   DG L 141
SITE     3 DC2 10  DG L 142    K L 174
SITE     1 DC3  8  DG K 121   DG K 132  HOH K 178   DG L 136
SITE     2 DC3  8  DT L 137   DT L 139   DG L 141    K L 173
CRYST1   47.645   78.881   97.011  90.00  90.00  90.00 P 21 21 21   48
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      0.020989  0.000000  0.000000        0.00000
SCALE2      0.000000  0.012677  0.000000        0.00000
SCALE3      0.000000  0.000000  0.010308        0.00000
      
 References