HEADER DEOXYRIBONUCLEIC ACID 19-JUN-91 UDB012 TITLE MOLECULAR STRUCTURE OF CYCLIC DEOXYDIADENYLIC ACID AT TITLE 2 ATOMIC RESOLUTION COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*AP*A)-3'); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1 KEYWDS U-DNA, SINGLE STRAND, CYCLIC EXPDTA X-RAY DIFFRACTION AUTHOR C.A.FREDERICK,M.COLL,G.A.VAN DER MAREL,J.H.VAN BOOM,A.H.- AUTHOR 2 J.WANG REVDAT 2 21-SEP-01 5 REVDAT 1 19-JUN-91 0 JRNL AUTH C.A.FREDERICK,M.COLL,G.A.VAN DER MAREL, JRNL AUTH 2 J.H.VAN BOOM,A.H.-J.WANG JRNL TITL MOLECULAR STRUCTURE OF CYCLIC DEOXYDIADENYLIC ACID JRNL TITL 2 AT ATOMIC RESOLUTION JRNL REF BIOCHEMISTRY V. 27 8350 1988 JRNL REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.00 ANGSTROM. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : SHELX-86 REMARK 3 AUTHORS : G.M.SHELDRICK REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.00 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL REMARK 3 DATA CUTOFF (SIGMA(F)) : 5.000 REMARK 3 COMPLETENESS FOR RANGE (%) : NULL REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF). REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.079 REMARK 3 FREE R VALUE (NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL REMARK 3 REMARK 3 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : NULL REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : NULL REMARK 3 FREE R VALUE (F>4SIG(F)) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 0 REMARK 3 NUCLEIC ACID ATOMS : 84 REMARK 3 HETEROGEN ATOMS : 2 REMARK 3 SOLVENT ATOMS : 26 REMARK 3 REMARK 3 MODEL REFINEMENT. REMARK 3 OCCUPANCY SUM OF NON-HYDROGEN ATOMS : NULL REMARK 3 OCCUPANCY SUM OF HYDROGEN ATOMS : NULL REMARK 3 NUMBER OF DISCRETELY DISORDERED RESIDUES : NULL REMARK 3 NUMBER OF LEAST-SQUARES PARAMETERS : NULL REMARK 3 NUMBER OF RESTRAINTS : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. REMARK 3 BOND LENGTHS (A) : NULL REMARK 3 ANGLE DISTANCES (A) : NULL REMARK 3 SIMILAR DISTANCES (NO TARGET VALUES) (A) : NULL REMARK 3 DISTANCES FROM RESTRAINT PLANES (A) : NULL REMARK 3 ZERO CHIRAL VOLUMES (A**3) : NULL REMARK 3 NON-ZERO CHIRAL VOLUMES (A**3) : NULL REMARK 3 ANTI-BUMPING DISTANCE RESTRAINTS (A) : NULL REMARK 3 RIGID-BOND ADP COMPONENTS (A**2) : NULL REMARK 3 SIMILAR ADP COMPONENTS (A**2) : NULL REMARK 3 APPROXIMATELY ISOTROPIC ADPS (A**2) : NULL REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED: NULL REMARK 3 REMARK 3 STEREOCHEMISTRY TARGET VALUES : NULL REMARK 3 SPECIAL CASE: NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 NULL COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 102 REMARK 102 BASES A A 1 AND A B 3 ARE MISPAIRED. REMARK 103 REMARK 103 THERE ARE NON-WATSON-CRICK HYDROGEN BONDS BETWEEN THE REMARK 103 FOLLOWING ATOMS: REMARK 103 N6 A A 1 AND N7 A B 3 REMARK 103 N1 A A 1 AND N6 A B 3 REMARK 105 REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING REMARK 105 OXYGEN ATOM IS LABELLED O4* INSTEAD OF O1*. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : NULL REMARK 200 PH : 6.00 REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5400 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : DIFFRACTOMETER REMARK 200 DETECTOR MANUFACTURER : NICOLET P3 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 5360 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.000 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : NULL REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): NULL REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: MPD, NA CACODYLATE, MGCL2 REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,Y,-Z REMARK 290 3555 1/2+X,1/2+Y,Z REMARK 290 4555 1/2-X,1/2+Y,-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 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 3 1.000000 0.000000 0.000000 12.25550 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 12.39250 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 12.25550 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 12.39250 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 REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT REMARK 300 WHICH CONSISTS OF 2 CHAIN(S). SEE REMARK 350 FOR REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S). REMARK 350 REMARK 350 GENERATING THE BIOMOLECULE REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMOLECULE: 2 REMARK 350 APPLY THE FOLLOWING TO CHAINS: B REMARK 350 BIOMT1 2 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 2 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 0.00000 REMARK 375 REMARK 375 SPECIAL POSITION REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL REMARK 375 POSITIONS. REMARK 375 REMARK 375 ATOM RES CSSEQI REMARK 375 HOH 27 LIES ON A SPECIAL POSITION. REMARK 375 HOH 28 LIES ON A SPECIAL POSITION. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI REMARK 500 P A A 1 O3* A A 2 1.60 REMARK 500 P A B 3 O3* A B 4 1.61 REMARK 525 REMARK 525 SOLVENT REMARK 525 THE FOLLOWING SOLVENT MOLECULES LIE FARTHER THAN EXPECTED REMARK 525 FROM THE PROTEIN OR NUCLEIC ACID MOLECULE AND MAY BE REMARK 525 ASSOCIATED WITH A SYMMETRY RELATED MOLECULE (M=MODEL REMARK 525 NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 0 HOH 30 DISTANCE = 20.63 ANGSTROMS REMARK 525 0 HOH 31 DISTANCE = 16.28 ANGSTROMS REMARK 525 0 HOH 32 DISTANCE = 16.37 ANGSTROMS SEQRES 1 A 2 A A SEQRES 1 B 2 A A HET MG 5 1 HET MG 6 1 HETNAM MG MAGNESIUM ION FORMUL 3 MG 2(MG1 2+) FORMUL 5 HOH *26(H2 O1) CRYST1 24.511 24.785 13.743 90.00 94.02 90.00 C 1 2 1 8 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 0.040798 0.000000 0.002867 0.00000 SCALE2 0.000000 0.040347 0.000000 0.00000 SCALE3 0.000000 0.000000 0.072944 0.00000 ATOM 1 P A A 1 7.239 3.009 8.666 1.00 10.00 P ANISOU 1 P A A 1 3243 2260 4232 329 22 -328 P ATOM 2 O1P A A 1 6.284 1.916 8.970 1.00 10.00 O ANISOU 2 O1P A A 1 4818 2508 5053 413 217 -1144 O ATOM 3 O2P A A 1 8.709 2.734 8.719 1.00 10.00 O ANISOU 3 O2P A A 1 3474 2356 5509 479 -68 101 O ATOM 4 O5* A A 1 7.016 4.248 9.654 1.00 10.00 O ANISOU 4 O5* A A 1 3392 2247 4309 -337 128 -147 O ATOM 5 C5* A A 1 5.662 4.729 9.905 1.00 10.00 C ANISOU 5 C5* A A 1 3862 3180 6123 306 763 -445 C ATOM 6 C4* A A 1 5.713 6.107 10.500 1.00 10.00 C ANISOU 6 C4* A A 1 3090 4296 4593 127 565 73 C ATOM 7 O4* A A 1 6.291 6.097 11.797 1.00 10.00 O ANISOU 7 O4* A A 1 4759 3924 3942 474 847 -266 O ATOM 8 C3* A A 1 6.560 7.150 9.680 1.00 10.00 C ANISOU 8 C3* A A 1 3510 2372 4865 35 156 760 C ATOM 9 O3* A A 1 5.606 7.877 8.856 1.00 10.00 O ANISOU 9 O3* A A 1 2982 4171 3957 959 668 682 O ATOM 10 C2* A A 1 7.172 8.018 10.737 1.00 10.00 C ANISOU 10 C2* A A 1 4658 2722 3765 -4 -483 153 C ATOM 11 C1* A A 1 7.311 7.076 11.935 1.00 10.00 C ANISOU 11 C1* A A 1 3716 4499 4349 -1078 928 57 C ATOM 12 N9 A A 1 8.604 6.370 11.926 1.00 10.00 N ANISOU 12 N9 A A 1 4910 3017 3914 -101 -973 -325 N ATOM 13 C8 A A 1 8.813 4.987 11.985 1.00 10.00 C ANISOU 13 C8 A A 1 6458 3758 3833 11 -1004 -1011 C ATOM 14 N7 A A 1 10.071 4.667 11.964 1.00 10.00 N ANISOU 14 N7 A A 1 5227 3179 4640 290 -252 -441 N ATOM 15 C5 A A 1 10.726 5.879 11.993 1.00 10.00 C ANISOU 15 C5 A A 1 5038 3885 2855 256 -181 7 C ATOM 16 C6 A A 1 12.142 6.216 12.078 1.00 10.00 C ANISOU 16 C6 A A 1 4920 4806 2714 -321 35 408 C ATOM 17 N6 A A 1 13.106 5.282 12.141 1.00 10.00 N ANISOU 17 N6 A A 1 4698 3859 4841 236 570 877 N ATOM 18 N1 A A 1 12.498 7.515 12.063 1.00 10.00 N ANISOU 18 N1 A A 1 5089 3560 5245 -337 -496 -112 N ATOM 19 C2 A A 1 11.494 8.464 12.017 1.00 10.00 C ANISOU 19 C2 A A 1 7307 2901 5750 -22 -754 -120 C ATOM 20 N3 A A 1 10.166 8.261 11.979 1.00 10.00 N ANISOU 20 N3 A A 1 4369 3154 4543 -22 -208 -132 N ATOM 21 C4 A A 1 9.847 6.932 11.956 1.00 10.00 C ANISOU 21 C4 A A 1 5101 4492 2434 -477 -331 793 C ATOM 22 P A A 2 6.121 8.630 7.521 1.00 10.00 P ANISOU 22 P A A 2 3267 2902 4552 57 79 486 P ATOM 23 O1P A A 2 7.291 9.530 7.821 1.00 10.00 O ANISOU 23 O1P A A 2 5065 2732 5164 388 -195 285 O ATOM 24 O2P A A 2 4.888 9.242 6.898 1.00 10.00 O ANISOU 24 O2P A A 2 4171 3373 6581 825 230 859 O ATOM 25 O5* A A 2 6.710 7.470 6.607 1.00 10.00 O ANISOU 25 O5* A A 2 2945 3088 4758 -384 27 341 O ATOM 26 C5* A A 2 5.800 6.476 6.090 1.00 10.00 C ANISOU 26 C5* A A 2 3047 2631 5900 -262 0 -7 C ATOM 27 C4* A A 2 6.601 5.284 5.580 1.00 10.00 C ANISOU 27 C4* A A 2 2703 2554 5080 -273 -77 -203 C ATOM 28 O4* A A 2 7.482 5.730 4.486 1.00 10.00 O ANISOU 28 O4* A A 2 3735 4351 3681 821 -207 -233 O ATOM 29 C3* A A 2 7.573 4.657 6.612 1.00 10.00 C ANISOU 29 C3* A A 2 3144 2519 3809 166 -246 -395 C ATOM 30 O3* A A 2 6.821 3.579 7.229 1.00 10.00 O ANISOU 30 O3* A A 2 3273 3308 3382 745 -825 -797 O ATOM 31 C2* A A 2 8.756 4.186 5.784 1.00 10.00 C ANISOU 31 C2* A A 2 3167 2666 3819 697 272 19 C ATOM 32 C1* A A 2 8.798 5.182 4.626 1.00 10.00 C ANISOU 32 C1* A A 2 3291 3930 4247 21 151 393 C ATOM 33 N9 A A 2 9.707 6.338 4.912 1.00 10.00 N ANISOU 33 N9 A A 2 2911 3037 5339 202 479 10 N ATOM 34 C8 A A 2 9.361 7.698 4.945 1.00 10.00 C ANISOU 34 C8 A A 2 3793 3368 5163 633 672 1528 C ATOM 35 N7 A A 2 10.412 8.459 5.057 1.00 10.00 N ANISOU 35 N7 A A 2 3092 2638 6181 741 740 -65 N ATOM 36 C5 A A 2 11.476 7.609 5.089 1.00 10.00 C ANISOU 36 C5 A A 2 3573 3649 3510 236 376 216 C ATOM 37 C6 A A 2 12.900 7.842 5.196 1.00 10.00 C ANISOU 37 C6 A A 2 3293 4045 3909 1 -150 -1102 C ATOM 38 N6 A A 2 13.398 9.069 5.332 1.00 10.00 N ANISOU 38 N6 A A 2 3166 5042 6578 -537 210 -210 N ATOM 39 N1 A A 2 13.689 6.774 5.133 1.00 10.00 N ANISOU 39 N1 A A 2 3050 3714 5750 -49 -136 -84 N ATOM 40 C2 A A 2 13.140 5.564 4.997 1.00 10.00 C ANISOU 40 C2 A A 2 4298 4308 5074 546 -719 1230 C ATOM 41 N3 A A 2 11.847 5.197 4.945 1.00 10.00 N ANISOU 41 N3 A A 2 4033 2076 5192 148 -260 675 N ATOM 42 C4 A A 2 11.064 6.268 4.997 1.00 10.00 C ANISOU 42 C4 A A 2 2981 4515 3548 928 426 -293 C TER 43 A A 2 ATOM 44 P A B 3 15.212 0.682 9.686 1.00 10.00 P ANISOU 44 P A B 3 3939 4486 3986 40 20 1333 P ATOM 45 O1P A B 3 15.378 0.595 8.205 1.00 10.00 O ANISOU 45 O1P A B 3 5019 5688 4844 -195 -104 2187 O ATOM 46 O2P A B 3 13.901 1.160 10.237 1.00 10.00 O ANISOU 46 O2P A B 3 4254 6228 4429 -120 550 1600 O ATOM 47 O5* A B 3 16.337 1.604 10.323 1.00 10.00 O ANISOU 47 O5* A B 3 4455 4580 4506 -174 395 847 O ATOM 48 C5* A B 3 17.724 1.371 9.901 1.00 10.00 C ANISOU 48 C5* A B 3 2917 5106 6439 -494 428 911 C ATOM 49 C4* A B 3 18.676 2.144 10.799 1.00 10.00 C ANISOU 49 C4* A B 3 4261 3402 6172 -66 -281 1488 C ATOM 50 O4* A B 3 18.587 3.554 10.494 1.00 10.00 O ANISOU 50 O4* A B 3 6073 3696 5395 100 8 687 O ATOM 51 C3* A B 3 18.478 2.040 12.292 1.00 10.00 C ANISOU 51 C3* A B 3 5252 2939 4791 1159 -559 1178 C ATOM 52 O3* A B 3 19.138 0.895 12.763 1.00 10.00 O ANISOU 52 O3* A B 3 6385 4104 5234 732 1272 2221 O ATOM 53 C2* A B 3 19.132 3.336 12.821 1.00 10.00 C ANISOU 53 C2* A B 3 7420 2770 9160 145 -3691 1279 C ATOM 54 C1* A B 3 18.956 4.315 11.618 1.00 10.00 C ANISOU 54 C1* A B 3 5037 3290 7645 743 -875 129 C ATOM 55 N9 A B 3 17.909 5.272 11.873 1.00 10.00 N ANISOU 55 N9 A B 3 4608 2479 7607 854 -1545 -300 N ATOM 56 C8 A B 3 16.638 5.044 12.353 1.00 10.00 C ANISOU 56 C8 A B 3 5681 2696 6719 383 -540 -433 C ATOM 57 N7 A B 3 15.868 6.100 12.359 1.00 10.00 N ANISOU 57 N7 A B 3 5046 3613 5256 141 38 -503 N ATOM 58 C5 A B 3 16.644 7.096 11.884 1.00 10.00 C ANISOU 58 C5 A B 3 5303 3182 4382 -350 -1126 185 C ATOM 59 C6 A B 3 16.383 8.464 11.609 1.00 10.00 C ANISOU 59 C6 A B 3 6340 3438 4537 -537 -1078 -839 C ATOM 60 N6 A B 3 15.184 8.999 11.804 1.00 10.00 N ANISOU 60 N6 A B 3 6659 2988 9602 -20 1054 1038 N ATOM 61 N1 A B 3 17.418 9.203 11.117 1.00 10.00 N ANISOU 61 N1 A B 3 6734 2642 6038 222 -505 -131 N ATOM 62 C2 A B 3 18.635 8.603 10.896 1.00 10.00 C ANISOU 62 C2 A B 3 7776 4883 7700 180 1656 -1303 C ATOM 63 N3 A B 3 18.973 7.354 11.040 1.00 10.00 N ANISOU 63 N3 A B 3 4693 3397 8218 1310 -535 -357 N ATOM 64 C4 A B 3 17.943 6.628 11.572 1.00 10.00 C ANISOU 64 C4 A B 3 6028 3751 5647 -422 -2013 596 C ATOM 65 P A B 4 18.630 0.166 14.108 1.00 10.00 P ANISOU 65 P A B 4 5290 3996 4645 387 74 1554 P ATOM 66 O1P A B 4 18.109 1.167 15.095 1.00 10.00 O ANISOU 66 O1P A B 4 7386 6754 4553 -5 -57 2402 O ATOM 67 O2P A B 4 19.749 -0.748 14.498 1.00 10.00 O ANISOU 67 O2P A B 4 6158 4429 5722 1563 306 1393 O ATOM 68 O5* A B 4 17.369 -0.642 13.634 1.00 10.00 O ANISOU 68 O5* A B 4 6641 5249 6260 -251 -112 1513 O ATOM 69 C5* A B 4 17.545 -1.690 12.665 1.00 10.00 C ANISOU 69 C5* A B 4 5577 5745 8050 1055 -1212 788 C ATOM 70 C4* A B 4 16.297 -2.146 12.104 1.00 10.00 C ANISOU 70 C4* A B 4 5561 6960 5835 863 -299 1543 C ATOM 71 O4* A B 4 15.528 -2.798 13.177 1.00 10.00 O ANISOU 71 O4* A B 4 7245 13147 13774 7818 -1370 -2297 O ATOM 72 C3* A B 4 15.266 -1.115 11.638 1.00 10.00 C ANISOU 72 C3* A B 4 4543 5867 6955 2421 480 1537 C ATOM 73 O3* A B 4 15.532 -0.783 10.260 1.00 10.00 O ANISOU 73 O3* A B 4 5465 3790 5327 327 129 1421 O ATOM 74 C2* A B 4 13.915 -1.725 11.819 1.00 10.00 C ANISOU 74 C2* A B 4 5561 17430 11018 9215 -366 -1874 C ATOM 75 C1* A B 4 14.116 -3.049 12.660 1.00 10.00 C ANISOU 75 C1* A B 4 4007 30538 11990 5156 -1082 -3338 C ATOM 76 N9 A B 4 13.351 -2.890 13.990 1.00 7.77 N ATOM 77 C8 A B 4 12.888 -1.683 14.824 1.00 8.79 C ATOM 78 N7 A B 4 12.172 -2.194 15.803 1.00 10.25 N ATOM 79 C5 A B 4 12.127 -3.619 15.705 1.00 6.97 C ATOM 80 C6 A B 4 11.415 -4.615 16.640 1.00 17.03 C ATOM 81 N6 A B 4 11.028 -4.226 17.951 1.00 25.15 N ATOM 82 N1 A B 4 11.592 -5.886 16.132 1.00 13.54 N ATOM 83 C2 A B 4 12.351 -6.194 14.966 1.00 11.06 C ATOM 84 N3 A B 4 13.068 -5.274 14.115 1.00 8.81 N ATOM 85 C4 A B 4 12.826 -4.018 14.587 1.00 7.01 C TER 86 A B 4 HETATM 87 MG MG 5 10.051 1.321 9.218 1.00 10.00 MG ANISOU 87 MG MG 5 4134 2998 4840 321 -578 406 MG HETATM 88 MG MG 6 4.911 0.530 8.423 1.00 10.00 MG ANISOU 88 MG MG 6 3832 3005 4753 -253 567 -902 MG HETATM 89 O HOH 7 11.782 2.488 8.973 1.00 10.00 O ANISOU 89 O HOH 7 3573 4335 6932 678 -390 25 O HETATM 90 O HOH 8 8.578 -0.124 9.561 1.00 10.00 O ANISOU 90 O HOH 8 4919 4190 10794 1972 -1701 -806 O HETATM 91 O HOH 9 11.418 -0.203 9.784 1.00 10.00 O ANISOU 91 O HOH 9 4774 4637 8193 1259 -555 1020 O HETATM 92 O HOH 10 9.933 1.948 11.220 1.00 10.00 O ANISOU 92 O HOH 10 6752 4354 4775 242 -271 816 O HETATM 93 O HOH 11 10.252 0.701 7.237 1.00 10.00 O ANISOU 93 O HOH 11 7240 8311 4322 -1495 -1151 1967 O HETATM 94 O HOH 12 5.534 -0.533 10.157 1.00 10.00 O ANISOU 94 O HOH 12 6409 3015 5390 892 824 -775 O HETATM 95 O HOH 13 4.173 1.789 6.894 1.00 10.00 O ANISOU 95 O HOH 13 6108 5538 6556 412 -1567 648 O HETATM 96 O HOH 14 6.306 -0.439 7.229 1.00 10.00 O ANISOU 96 O HOH 14 6026 3638 5936 -847 2291 -500 O HETATM 97 O HOH 15 3.474 1.410 9.713 1.00 10.00 O ANISOU 97 O HOH 15 5639 7166 5851 -1285 1571 333 O HETATM 98 O HOH 16 3.544 -0.919 7.848 1.00 10.00 O ANISOU 98 O HOH 16 5774 4713 7535 -2668 1163 -2180 O HETATM 99 O HOH 17 2.079 1.066 5.229 1.00 10.00 O ANISOU 99 O HOH 17 11172 11358 13495 -725 -3588 253 O HETATM 100 O HOH 18 13.547 2.367 12.665 1.00 10.00 O ANISOU 100 O HOH 18 9632 5606 6913 -1164 809 1860 O HETATM 101 O HOH 19 10.334 11.195 4.991 1.00 10.00 O ANISOU 101 O HOH 19 5584 3711 9104 239 1299 769 O HETATM 102 O HOH 20 2.638 9.753 5.218 1.00 10.00 O ANISOU 102 O HOH 20 10664 12457 14302 -177 -1709 -180 O HETATM 103 O HOH 21 11.920 12.801 15.028 1.00 10.00 O ANISOU 103 O HOH 21 11591 20081 18532 3805 4597 4979 O HETATM 104 O HOH 22 10.492 12.293 2.528 1.00 10.00 O ANISOU 104 O HOH 22 9534 17567 10422 2991 -572 -2411 O HETATM 105 O HOH 23 21.004 6.228 9.101 1.00 10.00 O ANISOU 105 O HOH 23 11747 30191 20615 -2124 907 2403 O HETATM 106 O HOH 24 15.375 2.092 14.764 1.00 10.00 O ANISOU 106 O HOH 24 11901 16178 7920 1085 -117 -7790 O HETATM 107 O HOH 25 13.700 10.749 15.198 1.00 10.00 O ANISOU 107 O HOH 25 7281 5730 8284 -553 523 1949 O HETATM 108 O HOH 26 14.688 11.476 17.694 1.00 10.00 O ANISOU 108 O HOH 26 10308 4460 9738 2463 -1059 -1609 O HETATM 109 O HOH 27 11.292 10.739 13.709 0.50 7.51 O HETATM 110 O HOH 28 11.774 12.566 6.855 0.50 12.70 O HETATM 111 O HOH 29 1.350 3.140 3.423 1.00 21.32 O HETATM 112 O HOH 30 20.532 29.130 6.783 1.00 19.92 O HETATM 113 O HOH 31 13.760 21.278 22.403 1.00 22.06 O HETATM 114 O HOH 32 9.869 22.636 19.802 1.00 22.17 O MASTER 217 0 2 0 0 0 0 6 112 2 0 2 END