LEADER 1 FULL DUPLEX DNA COMPLEXED WITH DRUG ??-???-???? DDF040 TITLE 5'-D(*TP*GP*GP*CP*CP*A)-3', ADRIAMYCIN KEYWDS DEOXYRIBONUCLEIC ACID JRNL AUTH G. A.Leonard,T. W.Hambley,K.Mcauley-Hecht,T.Brown,W. N.Hunter JRNL TITL Anthracycline-DNA Interactions at Unfavourable Base-Pair Base-Pair Triplet-Binding Sites: Structures JRNL 2 TITL of d(CGGCCG)/Daunomycin and d(TGGCCA)/Adriamycin Complexes JRNL REF Acta Crystallogr.,Sect.D V. 49 458 1993 JRNL REFN ASTM ABCRE6 DK ISSN 0907-4449 REMARK 2 REMARK 2 2 RESOLUTION. NOT APPLICABLE. REMARK 9600 REMARK 9600 EMBEDDED CIF REMARK 9600 # --------------------------------------- REMARK 9600 #----------------------------------- REMARK 9600 REMARK 9600 # Example CIF for a DNA-Drug complex str REMARK 9600 #ucture with a single strand REMARK 9600 # in the asymmetric unit. This example REMARK 9600 #is compliant with REMARK 9600 # the Macromolecular CIF Dictionary (cif REMARK 9600 #_mm.dic) version 0.9.01. REMARK 9600 REMARK 9600 # Prepared by: Anke Gelbin, REMARK 9600 # John Westbrook and Helen Berman REMARK 9600 # Nucleic Acid REMARK 9600 # Database Project REMARK 9600 # Rutgers University REMARK 9600 # e-mail: ndba REMARK 9600 #dmin@ndbserver.rutgers.edu REMARK 9600 # www: http REMARK 9600 #://ndbserver.rutgers.edu REMARK 9600 REMARK 9600 #---------------------------------------- REMARK 9600 #----------------------------------- REMARK 9600 REMARK 9600 data_DDF040 REMARK 9600 REMARK 9600 ############### REMARK 9600 ## ENTRY ## REMARK 9600 ############### REMARK 9600 REMARK 9600 _entry.id DDF040 REMARK 9600 REMARK 9600 ############### REMARK 9600 ## ATOM_SITE ## REMARK 9600 ############### REMARK 9600 _atom_sites.entry_id DDF040 REMARK 9600 _cell.entry_id DDF040 REMARK 9600 loop_ REMARK 9600 _chem_comp.id REMARK 9600 _chem_comp.name REMARK 9600 T THYMINE REMARK 9600 C CYTOSINE REMARK 9600 G GUANINE REMARK 9600 DM2 ADRIAMYCIN REMARK 9600 HOH WATER REMARK 9600 REMARK 9600 ############## REMARK 9600 ## CITATION ## REMARK 9600 ############## REMARK 9600 REMARK 9600 loop_ REMARK 9600 _citation.id REMARK 9600 _citation.page_last REMARK 9600 primary REMARK 9600 467 REMARK 9600 _computing.entry_id DDF040 REMARK 9600 _computing.structure_refinement NUCLSQ REMARK 9600 REMARK 9600 REMARK 9600 ############ REMARK 9600 ## DIFFRN ## REMARK 9600 ############ REMARK 9600 REMARK 9600 _diffrn.id ds1 REMARK 9600 _diffrn.crystal_id 1 REMARK 9600 _diffrn.ambient_temp 295.00 REMARK 9600 REMARK 9600 ######################## REMARK 9600 ## DIFFRN_MEASUREMENT ## REMARK 9600 ######################## REMARK 9600 REMARK 9600 _diffrn_measurement.diffrn_id ds1 REMARK 9600 _diffrn_measurement.device DIFFRACTOMETER REMARK 9600 _diffrn_measurement.device_type 'RIGAKU AFC-5' REMARK 9600 REMARK 9600 ################### REMARK 9600 ## DIFFRN_SOURCE ## REMARK 9600 ################### REMARK 9600 REMARK 9600 _diffrn_source.diffrn_id ds1 REMARK 9600 _diffrn_source.type 'ROTATING ANODE' REMARK 9600 REMARK 9600 ###################### REMARK 9600 ## DIFFRN_RADIATION ## REMARK 9600 ###################### REMARK 9600 REMARK 9600 _diffrn_radiation.diffrn_id ds1 REMARK 9600 _diffrn_radiation.wavelength_id 1 REMARK 9600 REMARK 9600 ################################# REMARK 9600 ## DIFFRN_RADIATION_WAVELENGTH ## REMARK 9600 ################################# REMARK 9600 REMARK 9600 _diffrn_radiation_wavelength.id 1 REMARK 9600 _diffrn_radiation_wavelength.wavelength 1.54 REMARK 9600 _diffrn_radiation_wavelength.wt 1.0 REMARK 9600 REMARK 9600 ############ REMARK 9600 ## ENTITY ## REMARK 9600 ############ REMARK 9600 REMARK 9600 loop_ REMARK 9600 _entity.id REMARK 9600 _entity.src_method REMARK 9600 2 man REMARK 9600 3 . REMARK 9600 REMARK 9600 ##################### REMARK 9600 ## ENTITY_KEYWORDS ## REMARK 9600 ##################### REMARK 9600 REMARK 9600 loop_ REMARK 9600 _entity_keywords.entity_id REMARK 9600 _entity_keywords.text REMARK 9600 2 DRUG REMARK 9600 REMARK 9600 ##################### REMARK 9600 ## ENTITY_NAME_COM ## REMARK 9600 ##################### REMARK 9600 REMARK 9600 loop_ REMARK 9600 _entity_name_com.entity_id REMARK 9600 _entity_name_com.name REMARK 9600 3 WATER REMARK 9600 REMARK 9600 REMARK 9600 ################# REMARK 9600 ## ENTITY_POLY ## REMARK 9600 ################# REMARK 9600 REMARK 9600 loop_ REMARK 9600 _entity_poly.entity_id REMARK 9600 _entity_poly.number_of_monomers REMARK 9600 _entity_poly.type REMARK 9600 1 8 polydeoxyribonucleotide REMARK 9600 REMARK 9600 ##################### REMARK 9600 ## ENTITY_POLY_SEQ ## REMARK 9600 ##################### REMARK 9600 REMARK 9600 _exptl_crystal_grow.crystal_id 1 REMARK 9600 _exptl_crystal_grow.method REMARK 9600 'VAPOR DIFFUSION, SITTING DROP' REMARK 9600 _exptl_crystal_grow.pH 6.6 REMARK 9600 _exptl_crystal_grow.temp 277.0 REMARK 9600 REMARK 9600 ############################# REMARK 9600 ## EXPTL_CRYSTAL_GROW_COMP ## REMARK 9600 ############################# REMARK 9600 REMARK 9600 loop_ REMARK 9600 _exptl_crystal_grow_comp.crystal_id REMARK 9600 _exptl_crystal_grow_comp.id REMARK 9600 _exptl_crystal_grow_comp.sol_id REMARK 9600 _exptl_crystal_grow_comp.name REMARK 9600 1 2 1 MgCl2 REMARK 9600 1 3 1 'Spermine HCl' REMARK 9600 1 4 2 MPD REMARK 9600 REMARK 9600 ############ REMARK 9600 ## STRUCT ## REMARK 9600 ############ REMARK 9600 REMARK 9600 _struct.entry_id DDF040 REMARK 9600 loop_ REMARK 9600 _struct_asym.id REMARK 9600 _struct_asym.details REMARK 9600 D ADRIAMYCIN REMARK 9600 S H2O REMARK 9600 REMARK 9600 REMARK 9600 ################# REMARK 9600 ## STRUCT_BIOL ## REMARK 9600 ################# REMARK 9600 REMARK 9600 _struct_biol.id 1 REMARK 9600 loop_ REMARK 9600 _struct_biol_gen.biol_id REMARK 9600 _struct_biol_gen.asym_id REMARK 9600 _struct_biol_gen.symmetry REMARK 9600 1 A 8_555 REMARK 9600 1 D 1_555 REMARK 9600 1 S 1_555 REMARK 9600 1 D 8_555 REMARK 9600 1 S 8_555 REMARK 9600 REMARK 9600 ########################## REMARK 9600 ## STRUCT_BIOL_KEYWORDS ## REMARK 9600 ########################## REMARK 9600 REMARK 9600 loop_ REMARK 9600 _struct_biol_keywords.biol_id REMARK 9600 _struct_biol_keywords.text REMARK 9600 1 'DNA DUPLEX' REMARK 9600 1 'DNA DRUG COMPLEX' REMARK 9600 REMARK 9600 ################# REMARK 9600 ## STRUCT_CONF ## REMARK 9600 ################# REMARK 9600 REMARK 9600 loop_ REMARK 9600 _struct_conf.id REMARK 9600 _struct_conf.conf_type_id REMARK 9600 _struct_conf.beg_label_comp_id REMARK 9600 _struct_conf.beg_label_asym_id REMARK 9600 _struct_conf.beg_label_seq_id REMARK 9600 _struct_conf.end_label_comp_id REMARK 9600 _struct_conf.end_label_asym_id REMARK 9600 _struct_conf.end_label_seq_id REMARK 9600 CHAIN-A HELX_RH_OT_N T A 1 A A 6 REMARK 9600 REMARK 9600 REMARK 9600 ###################### REMARK 9600 ## STRUCT_CONN_TYPE ## REMARK 9600 ###################### REMARK 9600 REMARK 9600 loop_ REMARK 9600 _struct_conn_type.id REMARK 9600 _struct_conn_type.criteria REMARK 9600 hydrog REMARK 9600 ;\ REMARK 9600 REMARK 9600 N - O distance > 2.5 Angstroms and < 3.5 Angstroms REMARK 9600 N - O - C angle < 120 degrees REMARK 9600 ; REMARK 9600 REMARK 9600 ###################### REMARK 9600 ## STRUCT_CONF_TYPE ## REMARK 9600 ###################### REMARK 9600 REMARK 9600 loop_ REMARK 9600 _struct_conf_type.id REMARK 9600 _struct_conf_type.criteria REMARK 9600 HELX_RH_OT_N 'AUTHOR JUDGEMENT' REMARK 9600 REMARK 9600 ################# REMARK 9600 ## STRUCT_CONN ## REMARK 9600 ################# REMARK 9600 REMARK 9600 loop_ REMARK 9600 _struct_conn.id REMARK 9600 _struct_conn.conn_type_id REMARK 9600 _struct_conn.ptnr1_label_comp_id REMARK 9600 _struct_conn.ptnr1_label_asym_id REMARK 9600 _struct_conn.ptnr1_label_seq_id REMARK 9600 _struct_conn.ptnr1_label_atom_id REMARK 9600 _struct_conn.ptnr1_symmetry REMARK 9600 _struct_conn.ptnr2_label_comp_id REMARK 9600 _struct_conn.ptnr2_label_asym_id REMARK 9600 _struct_conn.ptnr2_label_seq_id REMARK 9600 _struct_conn.ptnr2_label_atom_id REMARK 9600 _struct_conn.ptnr2_symmetry REMARK 9600 _struct_conn.details REMARK 9600 2 hydrog T A 1 O4 1_555 A A 6 N6 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 3 hydrog G A 2 N2 1_555 C A 5 O2 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 4 hydrog G A 2 N1 1_555 C A 5 N3 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 5 hydrog G A 2 O6 1_555 C A 5 N4 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 6 hydrog G A 3 N2 1_555 C A 4 O2 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 7 hydrog G A 3 N1 1_555 C A 4 N3 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 8 hydrog G A 3 O6 1_555 C A 4 N4 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 9 hydrog C A 4 O2 1_555 G A 3 N2 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 10 hydrog C A 4 N3 1_555 G A 3 N1 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 11 hydrog C A 4 N4 1_555 G A 3 O6 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 12 hydrog C A 5 O2 1_555 G A 2 N2 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 13 hydrog C A 5 N3 1_555 G A 2 N1 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 14 hydrog C A 5 N4 1_555 G A 2 O6 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 15 hydrog A A 6 N1 1_555 T A 1 N3 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 16 hydrog A A 6 N6 1_555 T A 1 O4 8_555 REMARK 9600 WATSON-CRICK REMARK 9600 REMARK 9600 ############## REMARK 9600 ## SYMMETRY ## REMARK 9600 ############## REMARK 9600 REMARK 9600 _symmetry.entry_id DDF040 SEQRES 1 A 6 T G G C C A CRYST1 28.01 28.01 52.99 90.0 90.0 90.0 P 41 21 2 1 SCALE1 0.035702 0.000000 0.000000 0.00000 SCALE2 0.000000 0.035702 0.000000 0.00000 SCALE3 0.000000 0.000000 0.018871 0.00000 ATOM 1 O5* T A 1 -18.744 20.195 22.722 1.00 36.68 ATOM 2 C5* T A 1 -18.262 20.915 23.867 1.00 4.63 ATOM 3 C4* T A 1 -16.837 20.481 24.110 1.00 5.29 ATOM 4 O4* T A 1 -16.624 19.321 24.810 1.00 18.73 ATOM 5 C3* T A 1 -15.996 20.366 22.849 1.00 17.42 ATOM 6 O3* T A 1 -14.873 21.260 23.067 1.00 28.51 ATOM 7 C2* T A 1 -15.557 18.910 22.855 1.00 11.81 ATOM 8 C1* T A 1 -15.478 18.540 24.365 1.00 10.48 ATOM 9 N1 T A 1 -15.982 17.123 24.450 1.00 11.01 ATOM 10 C2 T A 1 -15.097 16.125 24.720 1.00 2.00 ATOM 11 O2 T A 1 -13.921 16.352 24.884 1.00 12.06 ATOM 12 N3 T A 1 -15.610 14.893 24.810 1.00 2.92 ATOM 13 C4 T A 1 -16.896 14.604 24.630 1.00 2.00 ATOM 14 O4 T A 1 -17.324 13.422 24.693 1.00 9.78 ATOM 15 C5 T A 1 -17.820 15.669 24.360 1.00 8.71 ATOM 16 C5M T A 1 -19.265 15.403 24.132 1.00 12.27 ATOM 17 C6 T A 1 -17.330 16.904 24.275 1.00 10.82 ATOM 18 P G A 2 -14.347 22.307 21.991 1.00 40.20 ATOM 19 O1P G A 2 -13.338 23.125 22.722 1.00 63.29 ATOM 20 O2P G A 2 -15.450 23.108 21.392 1.00 40.57 ATOM 21 O5* G A 2 -13.658 21.310 20.905 1.00 34.26 ATOM 22 C5* G A 2 -12.291 20.909 21.085 1.00 20.80 ATOM 23 C4* G A 2 -11.980 19.910 19.972 1.00 16.93 ATOM 24 O4* G A 2 -12.977 18.898 19.945 1.00 17.70 ATOM 25 C3* G A 2 -12.022 20.573 18.605 1.00 20.26 ATOM 26 O3* G A 2 -10.775 20.422 17.932 1.00 37.10 ATOM 27 C2* G A 2 -13.204 19.910 17.911 1.00 21.57 ATOM 28 C1* G A 2 -13.064 18.557 18.541 1.00 12.82 ATOM 29 N9 G A 2 -14.212 17.697 18.409 1.00 4.96 ATOM 30 C8 G A 2 -15.517 18.055 18.398 1.00 2.00 ATOM 31 N7 G A 2 -16.327 17.024 18.308 1.00 8.72 ATOM 32 C5 G A 2 -15.506 15.910 18.266 1.00 3.32 ATOM 33 C6 G A 2 -15.812 14.532 18.223 1.00 2.00 ATOM 34 O6 G A 2 -16.840 13.910 18.091 1.00 4.77 ATOM 35 N1 G A 2 -14.694 13.728 18.266 1.00 2.51 ATOM 36 C2 G A 2 -13.445 14.221 18.329 1.00 2.00 ATOM 37 N2 G A 2 -12.532 13.288 18.366 1.00 2.00 ATOM 38 N3 G A 2 -13.103 15.495 18.393 1.00 8.79 ATOM 39 C4 G A 2 -14.181 16.310 18.345 1.00 2.00 ATOM 40 P G A 3 -10.084 21.571 17.026 1.00 26.26 ATOM 41 O1P G A 3 -10.988 21.881 15.923 1.00 29.51 ATOM 42 O2P G A 3 -9.568 22.786 17.757 1.00 40.14 ATOM 43 O5* G A 3 -8.804 20.680 16.570 1.00 13.32 ATOM 44 C5* G A 3 -7.963 20.069 17.598 1.00 12.91 ATOM 45 C4* G A 3 -7.619 18.719 16.989 1.00 20.72 ATOM 46 O4* G A 3 -8.663 17.764 16.962 1.00 17.26 ATOM 47 C3* G A 3 -7.131 18.884 15.547 1.00 15.34 ATOM 48 O3* G A 3 -6.036 17.999 15.341 1.00 22.87 ATOM 49 C2* G A 3 -8.350 18.391 14.768 1.00 29.11 ATOM 50 C1* G A 3 -8.815 17.229 15.627 1.00 12.65 ATOM 51 N9 G A 3 -10.263 17.022 15.420 1.00 10.91 ATOM 52 C8 G A 3 -11.221 17.968 15.436 1.00 10.59 ATOM 53 N7 G A 3 -12.417 17.445 15.282 1.00 5.42 ATOM 54 C5 G A 3 -12.226 16.097 15.219 1.00 6.12 ATOM 55 C6 G A 3 -13.176 15.030 15.054 1.00 2.00 ATOM 56 O6 G A 3 -14.394 15.139 14.933 1.00 10.43 ATOM 57 N1 G A 3 -12.596 13.803 14.996 1.00 2.00 ATOM 58 C2 G A 3 -11.268 13.672 15.102 1.00 2.52 ATOM 59 N2 G A 3 -10.823 12.428 15.039 1.00 4.36 ATOM 60 N3 G A 3 -10.288 14.593 15.256 1.00 15.60 ATOM 61 C4 G A 3 -10.896 15.809 15.304 1.00 7.16 ATOM 62 P C A 4 -5.129 17.968 14.032 1.00 15.15 ATOM 63 O1P C A 4 -5.582 19.167 13.306 1.00 21.63 ATOM 64 O2P C A 4 -3.697 17.809 14.445 1.00 21.21 ATOM 65 O5* C A 4 -5.479 16.560 13.353 1.00 10.31 ATOM 66 C5* C A 4 -4.910 15.279 13.703 1.00 12.76 ATOM 67 C4* C A 4 -5.798 14.282 12.940 1.00 11.59 ATOM 68 O4* C A 4 -7.171 14.560 13.083 1.00 18.67 ATOM 69 C3* C A 4 -5.540 14.537 11.446 1.00 18.68 ATOM 70 O3* C A 4 -4.504 13.683 11.033 1.00 30.79 ATOM 71 C2* C A 4 -6.874 14.352 10.805 1.00 16.89 ATOM 72 C1* C A 4 -7.815 13.960 11.928 1.00 6.37 ATOM 73 N1 C A 4 -9.126 14.652 11.780 1.00 4.49 ATOM 74 C2 C A 4 -10.238 13.857 11.690 1.00 5.23 ATOM 75 O2 C A 4 -10.033 12.649 11.631 1.00 15.49 ATOM 76 N3 C A 4 -11.532 14.397 11.642 1.00 6.64 ATOM 77 C4 C A 4 -11.616 15.739 11.684 1.00 2.00 ATOM 78 N4 C A 4 -12.739 16.439 11.621 1.00 3.16 ATOM 79 C5 C A 4 -10.408 16.548 11.743 1.00 4.67 ATOM 80 C6 C A 4 -9.201 15.957 11.811 1.00 4.94 ATOM 81 P C A 5 -3.756 13.529 9.644 1.00 31.11 ATOM 82 O1P C A 5 -3.462 14.873 9.141 1.00 18.56 ATOM 83 O2P C A 5 -2.526 12.655 9.793 1.00 40.44 ATOM 84 O5* C A 5 -4.798 12.834 8.643 1.00 20.11 ATOM 85 C5* C A 5 -5.350 11.537 8.489 1.00 8.04 ATOM 86 C4* C A 5 -6.414 11.543 7.429 1.00 6.23 ATOM 87 O4* C A 5 -7.650 12.025 7.890 1.00 14.69 ATOM 88 C3* C A 5 -6.213 12.249 6.115 1.00 15.17 ATOM 89 O3* C A 5 -6.854 11.610 4.981 1.00 24.32 ATOM 90 C2* C A 5 -6.868 13.624 6.348 1.00 13.77 ATOM 91 C1* C A 5 -8.061 13.156 7.175 1.00 8.59 ATOM 92 N1 C A 5 -8.773 14.308 7.662 1.00 5.36 ATOM 93 C2 C A 5 -10.109 14.095 7.964 1.00 2.00 ATOM 94 O2 C A 5 -10.689 13.019 7.991 1.00 8.86 ATOM 95 N3 C A 5 -10.871 15.167 8.304 1.00 7.67 ATOM 96 C4 C A 5 -10.352 16.391 8.372 1.00 2.00 ATOM 97 N4 C A 5 -11.215 17.377 8.701 1.00 9.14 ATOM 98 C5 C A 5 -8.966 16.613 8.102 1.00 6.99 ATOM 99 C6 C A 5 -8.210 15.562 7.742 1.00 2.59 ATOM 100 P A A 6 -6.047 10.375 4.319 1.00 23.71 ATOM 101 O1P A A 6 -4.949 10.958 3.619 1.00 22.81 ATOM 102 O2P A A 6 -5.694 9.442 5.474 1.00 43.55 ATOM 103 O5* A A 6 -7.053 9.616 3.386 1.00 25.29 ATOM 104 C5* A A 6 -8.098 8.826 3.995 1.00 24.11 ATOM 105 C4* A A 6 -9.047 8.400 2.957 1.00 23.56 ATOM 106 O4* A A 6 -10.114 9.255 2.687 1.00 27.42 ATOM 107 C3* A A 6 -8.599 7.916 1.590 1.00 29.75 ATOM 108 O3* A A 6 -9.582 6.893 1.245 1.00 37.84 ATOM 109 C2* A A 6 -8.795 9.193 0.747 1.00 17.75 ATOM 110 C1* A A 6 -10.173 9.627 1.266 1.00 4.81 ATOM 111 N9 A A 6 -10.285 11.058 1.314 1.00 5.20 ATOM 112 C8 A A 6 -9.196 11.893 1.473 1.00 2.00 ATOM 113 N7 A A 6 -9.481 13.137 1.537 1.00 3.04 ATOM 114 C5 A A 6 -10.871 13.153 1.457 1.00 7.06 ATOM 115 C6 A A 6 -11.770 14.268 1.457 1.00 2.00 ATOM 116 N6 A A 6 -11.336 15.495 1.526 1.00 2.00 ATOM 117 N1 A A 6 -13.053 13.957 1.341 1.00 8.50 ATOM 118 C2 A A 6 -13.434 12.621 1.282 1.00 2.00 ATOM 119 N3 A A 6 -12.683 11.526 1.298 1.00 4.39 ATOM 120 C4 A A 6 -11.392 11.885 1.357 1.00 4.92 HETATM 122 C1 DM2 D 7 -12.358 18.750 5.310 1.00 2.93 HETATM 123 C2 DM2 D 7 -11.204 19.523 5.325 1.00 8.87 HETATM 124 C3 DM2 D 7 -9.986 19.005 5.167 1.00 15.30 HETATM 125 C4 DM2 D 7 -9.809 17.621 4.992 1.00 9.22 HETATM 126 C5 DM2 D 7 -10.885 15.305 4.827 1.00 6.82 HETATM 127 C6 DM2 D 7 -12.095 13.182 4.690 1.00 7.52 HETATM 128 C7 DM2 D 7 -13.305 10.952 4.695 1.00 15.10 HETATM 129 C8 DM2 D 7 -14.714 10.353 4.557 1.00 10.53 HETATM 130 C9 DM2 D 7 -15.697 10.966 5.537 1.00 11.48 HETATM 131 C10 DM2 D 7 -15.884 12.386 5.045 1.00 19.29 HETATM 132 C11 DM2 D 7 -14.557 14.495 4.986 1.00 2.00 HETATM 133 C12 DM2 D 7 -13.436 16.632 5.135 1.00 2.00 HETATM 134 C13 DM2 D 7 -16.840 9.983 5.310 1.00 25.57 HETATM 135 C14 DM2 D 7 -17.425 9.173 6.433 1.00 32.75 HETATM 136 C15 DM2 D 7 -12.207 17.377 5.140 1.00 5.78 HETATM 137 C16 DM2 D 7 -10.980 16.770 4.981 1.00 3.20 HETATM 138 C17 DM2 D 7 -12.134 14.557 4.838 1.00 5.93 HETATM 139 C18 DM2 D 7 -13.350 15.195 4.986 1.00 6.46 HETATM 140 C19 DM2 D 7 -14.560 13.109 4.827 1.00 6.56 HETATM 141 C20 DM2 D 7 -13.350 12.459 4.695 1.00 13.12 HETATM 142 C21 DM2 D 7 -7.400 17.772 4.854 1.00 8.54 HETATM 143 O4 DM2 D 7 -8.613 16.960 4.880 1.00 9.20 HETATM 144 O5 DM2 D 7 -9.789 14.750 4.631 1.00 13.73 HETATM 145 O6 DM2 D 7 -10.921 12.476 4.668 1.00 15.03 HETATM 146 O7 DM2 D 7 -12.585 10.481 5.834 1.00 18.99 HETATM 147 O9 DM2 D 7 -15.372 10.907 6.926 1.00 28.08 HETATM 148 O11 DM2 D 7 -15.711 15.184 5.151 1.00 7.98 HETATM 149 O12 DM2 D 7 -14.523 17.195 5.278 1.00 16.31 HETATM 150 O13 DM2 D 7 -17.383 10.008 4.250 1.00 27.28 HETATM 151 O14 DM2 D 7 -17.842 7.969 5.850 1.00 50.33 HETATM 152 C1* DM2 D 7 -11.834 9.350 5.813 1.00 17.51 HETATM 153 C2* DM2 D 7 -11.358 9.330 7.223 1.00 39.12 HETATM 154 C3* DM2 D 7 -12.212 8.540 8.224 1.00 30.41 HETATM 155 C4* DM2 D 7 -12.899 7.347 7.657 1.00 34.76 HETATM 156 C5* DM2 D 7 -13.431 7.518 6.279 1.00 24.17 HETATM 157 C6* DM2 D 7 -13.632 6.123 5.585 1.00 20.93 HETATM 158 O5* DM2 D 7 -12.476 8.154 5.421 1.00 13.01 HETATM 159 O4* DM2 D 7 -11.882 6.431 7.366 1.00 43.52 HETATM 160 N3* DM2 D 7 -11.280 8.061 9.289 1.00 46.08 HETATM 161 O1 HOH S 8 -7.061 7.257 7.307 1.00 32.08 HETATM 162 O2 HOH S 9 -5.067 15.279 -0.858 1.00 80.00 HETATM 163 O3 HOH S 10 -8.633 17.260 1.261 1.00 28.48 HETATM 164 O4 HOH S 11 -9.445 19.940 9.135 1.00 26.48 HETATM 165 O5 HOH S 12 -4.731 16.291 7.419 1.00 22.33 HETATM 166 O6 HOH S 13 -13.971 8.930 1.065 1.00 20.71 HETATM 167 O7 HOH S 14 -15.097 21.047 14.705 1.00 45.35 HETATM 168 O8 HOH S 15 -19.515 11.624 24.799 1.00 27.14 HETATM 169 O9 HOH S 16 -10.938 20.775 12.278 1.00 52.41 HETATM 170 O10 HOH S 17 -11.943 18.394 25.509 1.00 72.88 HETATM 171 O11 HOH S 18 -2.753 9.086 6.131 1.00 38.97 HETATM 172 O12 HOH S 19 -12.467 20.848 25.478 1.00 52.69 HETATM 173 O13 HOH S 20 -9.501 10.086 9.506 1.00 36.06 HETATM 174 O14 HOH S 21 -19.461 15.092 17.423 1.00 52.28 HETATM 175 O15 HOH S 22 -8.425 24.878 14.959 1.00 45.10 HETATM 176 O16 HOH S 23 -18.551 5.235 6.698 1.00 26.02 HETATM 177 O17 HOH S 24 -15.218 24.520 16.846 1.00 55.30 HETATM 178 O18 HOH S 25 -16.229 17.078 14.170 1.00 27.41 HETATM 179 O19 HOH S 26 -17.097 21.503 18.933 1.00 50.92 HETATM 180 O20 HOH S 27 -14.504 24.803 19.177 1.00 68.80 HETATM 181 O21 HOH S 28 -10.666 4.529 8.977 1.00 58.23 HETATM 182 O22 HOH S 29 -2.625 11.809 0.090 1.00 67.02 HETATM 183 O23 HOH S 30 -11.030 7.899 12.325 1.00 54.50 HETATM 184 O24 HOH S 31 -16.887 18.753 5.622 1.00 38.60 HETATM 185 O25 HOH S 32 -21.856 13.165 23.437 1.00 43.56 HETATM 186 O26 HOH S 33 -5.470 13.929 2.406 1.00 34.57 HETATM 187 O27 HOH S 34 -2.490 13.781 4.965 1.00 56.90 HETATM 188 O28 HOH S 35 -7.350 18.778 11.154 1.00 22.10 HETATM 189 O29 HOH S 36 -9.207 22.747 13.226 1.00 42.84 HETATM 190 O30 HOH S 37 -19.797 5.778 0.148 1.00 62.47 HETATM 191 O31 HOH S 38 -12.613 21.545 7.466 1.00 61.66 HETATM 192 O32 HOH S 39 -13.106 1.767 11.382 1.00 38.63 HETATM 193 O33 HOH S 40 -22.108 14.761 21.487 1.00 31.67 HETATM 194 O34 HOH S 41 -19.747 16.520 14.927 1.00 33.45 HETATM 195 O35 HOH S 42 -12.862 3.815 10.667 1.00 65.41 HETATM 196 O36 HOH S 43 -15.100 3.552 8.272 1.00 46.31 HETATM 197 O37 HOH S 44 -16.870 3.874 -0.758 1.00 69.10 HETATM 198 O38 HOH S 45 -24.934 15.109 19.951 1.00 84.02 HETATM 199 O39 HOH S 46 -19.411 17.313 18.626 1.00 59.26 HETATM 200 O40 HOH S 47 -19.688 20.271 17.513 1.00 82.79 HETATM 201 O41 HOH S 48 -7.585 24.254 17.216 1.00 69.24 HETATM 202 O42 HOH S 49 -14.977 18.806 14.885 1.00 44.61 HETATM 203 O43 HOH S 50 -18.330 17.982 14.842 1.00 50.95 MASTER 291 0 0 0 0 0 0 3 202 0 0 1 END