LEADER 1 FULL DUPLEX B DNA ??-???-???? BDLB13 TITLE 5'-D(*CP*GP*CP*GP*AP*(M)AP*TP*TP*CP*GP*CP*G)-3' KEYWDS DEOXYRIBONUCLEIC ACID JRNL AUTH C. A.Frederick,G. J.Quigley,G. A.Van Der Marel,J. H.Van Boom,A. H. J.Wang,A.Rich JRNL TITL Methylation of the Ecori Recognition Site Does not Alter DNA Conformation. The Crystal Structure of JRNL 2 TITL d(CGCGAm6ATTCGCG) at 2.0 Angstroms Resolution JRNL REF J.Biol.Chem. V. 263 17872 1988 JRNL REFN ASTM JBCHA3 US ISSN 0021-9258 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 B type DNA structure REMARK 9600 # with two chemically identical REMARK 9600 # strands in the asymmetric unit. In t REMARK 9600 #his example, one of the standard REMARK 9600 # nucleotides has been modified. This e REMARK 9600 #xample is compliant with the REMARK 9600 # Macromolecular CIF Dictionary (cif_mm REMARK 9600 #.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_BDLB13 REMARK 9600 REMARK 9600 ############### REMARK 9600 ## ENTRY ## REMARK 9600 ############### REMARK 9600 REMARK 9600 _entry.id BDLB13 REMARK 9600 REMARK 9600 ############### REMARK 9600 ## ATOM_SITE ## REMARK 9600 ############### REMARK 9600 _atom_sites.entry_id BDLB13 REMARK 9600 _cell.entry_id BDLB13 REMARK 9600 loop_ REMARK 9600 _chem_comp.id REMARK 9600 _chem_comp.name REMARK 9600 _chem_comp.mon_nstd_class REMARK 9600 _chem_comp.mon_nstd_parent REMARK 9600 T THYMINE . REMARK 9600 C CYTOSINE . REMARK 9600 G GUANINE . REMARK 9600 +A METHYLADENINE 'METHYLATED ADENINE' REMARK 9600 ADENINE 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 17879 REMARK 9600 _computing.entry_id BDLB13 REMARK 9600 _computing.structure_refinement NUCLSQ 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 288.00 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 NICOLET REMARK 9600 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 REMARK 9600 ############ REMARK 9600 ## ENTITY ## REMARK 9600 ############ REMARK 9600 REMARK 9600 loop_ REMARK 9600 _entity.id REMARK 9600 _entity.src_method REMARK 9600 2 . 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 1 'NUCLEIC ACID' 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.nstd_monomer REMARK 9600 _entity_poly.number_of_monomers REMARK 9600 _entity_poly.type REMARK 9600 1 yes 12 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' 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 'Na Cacodylate' REMARK 9600 1 3 1 MgCl2 REMARK 9600 1 4 1 SPERMINE REMARK 9600 1 5 2 MPD REMARK 9600 REMARK 9600 REMARK 9600 ############ REMARK 9600 ## STRUCT ## REMARK 9600 ############ REMARK 9600 REMARK 9600 _struct.entry_id BDLB13 REMARK 9600 loop_ REMARK 9600 _struct_asym.id REMARK 9600 _struct_asym.details REMARK 9600 B 'NUCLEIC ACID' REMARK 9600 S H2O 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 B 1_555 REMARK 9600 1 S 1_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 'B DNA' REMARK 9600 1 'DNA DUPLEX' REMARK 9600 1 'METHYLATED ADENINE' REMARK 9600 1 'MODIFIED ADENINE' REMARK 9600 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-B HELX_RH_B_N C B 1 G B 12 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_B_N 'AUTHOR JUDGEMENT' 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 covale '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 C A 1 N3 1_555 G B 12 N1 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 3 hydrog C A 1 N4 1_555 G B 12 O6 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 4 hydrog G A 2 N2 1_555 C B 11 O2 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 5 hydrog G A 2 N1 1_555 C B 11 N3 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 6 hydrog G A 2 O6 1_555 C B 11 N4 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 7 hydrog C A 3 O2 1_555 G B 10 N2 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 8 hydrog C A 3 N3 1_555 G B 10 N1 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 9 hydrog C A 3 N4 1_555 G B 10 O6 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 10 hydrog G A 4 N2 1_555 C B 9 O2 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 11 hydrog G A 4 N1 1_555 C B 9 N3 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 12 hydrog G A 4 O6 1_555 C B 9 N4 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 13 hydrog A A 5 N1 1_555 T B 8 N3 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 14 hydrog A A 5 N6 1_555 T B 8 O4 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 15 hydrog +A A 6 N1 1_555 T B 7 N3 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 16 hydrog +A A 6 N6 1_555 T B 7 O4 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 17 hydrog T A 7 N3 1_555 +A B 6 N1 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 18 hydrog T A 7 O4 1_555 +A B 6 N6 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 19 hydrog T A 8 N3 1_555 A B 5 N1 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 20 hydrog T A 8 O4 1_555 A B 5 N6 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 21 hydrog C A 9 O2 1_555 G B 4 N2 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 22 hydrog C A 9 N3 1_555 G B 4 N1 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 23 hydrog C A 9 N4 1_555 G B 4 O6 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 24 hydrog G A 10 N2 1_555 C B 3 O2 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 25 hydrog G A 10 N1 1_555 C B 3 N3 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 26 hydrog G A 10 O6 1_555 C B 3 N4 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 27 hydrog C A 11 O2 1_555 G B 2 N2 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 28 hydrog C A 11 N3 1_555 G B 2 N1 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 29 hydrog C A 11 N4 1_555 G B 2 O6 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 30 hydrog G A 12 N2 1_555 C B 1 O2 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 31 hydrog G A 12 N1 1_555 C B 1 N3 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 32 hydrog G A 12 O6 1_555 C B 1 N4 1_555 REMARK 9600 WATSON-CRICK REMARK 9600 33 covale +A A 6 N6 1_555 +A A 6 C6M 1_555 REMARK 9600 'MODIFIER COVALENT LINK' REMARK 9600 34 covale +A B 6 N6 1_555 +A B 6 C6M 1_555 REMARK 9600 'MODIFIER COVALENT LINK' REMARK 9600 REMARK 9600 ############## REMARK 9600 ## SYMMETRY ## REMARK 9600 ############## REMARK 9600 REMARK 9600 _symmetry.entry_id BDLB13 SEQRES 1 A 12 C G C G A +A T T C SEQRES 2 A 12 G C G SEQRES 1 B 12 C G C G A +A T T C SEQRES 2 B 12 G C G CRYST1 25.62 40.39 67.32 90.0 90.0 90.0 P 21 21 21 1 SCALE1 0.039032 0.000000 0.000000 0.00000 SCALE2 0.000000 0.024759 0.000000 0.00000 SCALE3 0.000000 0.000000 0.014854 0.00000 ATOM 1 O5* C A 1 19.172 33.767 25.153 1.00 8.82 ATOM 2 C5* C A 1 20.547 33.724 24.631 1.00 8.64 ATOM 3 C4* C A 1 20.798 32.272 24.362 1.00 8.98 ATOM 4 O4* C A 1 19.761 31.476 25.121 1.00 8.98 ATOM 5 C3* C A 1 20.738 31.734 22.953 1.00 9.18 ATOM 6 O3* C A 1 21.677 30.658 22.836 1.00 10.15 ATOM 7 C2* C A 1 19.363 31.069 22.881 1.00 8.71 ATOM 8 C1* C A 1 19.411 30.371 24.287 1.00 7.36 ATOM 9 N1 C A 1 18.155 29.739 24.687 1.00 7.35 ATOM 10 C2 C A 1 18.279 28.556 25.358 1.00 7.09 ATOM 11 O2 C A 1 19.361 28.029 25.638 1.00 7.84 ATOM 12 N3 C A 1 17.145 27.907 25.724 1.00 6.96 ATOM 13 C4 C A 1 15.859 28.356 25.424 1.00 7.09 ATOM 14 N4 C A 1 14.795 27.592 25.863 1.00 7.07 ATOM 15 C5 C A 1 15.732 29.575 24.735 1.00 6.94 ATOM 16 C6 C A 1 16.864 30.190 24.423 1.00 7.26 ATOM 17 P G A 2 22.817 30.767 21.732 1.00 11.94 ATOM 18 O1P G A 2 22.130 30.856 20.395 1.00 11.61 ATOM 19 O2P G A 2 23.706 31.808 22.118 1.00 11.96 ATOM 20 O5* G A 2 23.869 29.560 22.015 1.00 10.03 ATOM 21 C5* G A 2 23.438 28.742 23.089 1.00 8.38 ATOM 22 C4* G A 2 23.693 27.335 22.749 1.00 7.36 ATOM 23 O4* G A 2 22.567 26.443 23.022 1.00 6.03 ATOM 24 C3* G A 2 23.820 27.141 21.149 1.00 7.10 ATOM 25 O3* G A 2 24.421 25.960 20.974 1.00 8.34 ATOM 26 C2* G A 2 22.303 27.320 20.864 1.00 5.83 ATOM 27 C1* G A 2 21.764 26.302 21.927 1.00 4.05 ATOM 28 N9 G A 2 20.378 26.388 22.121 1.00 2.83 ATOM 29 C8 G A 2 19.540 27.297 21.660 1.00 2.37 ATOM 30 N7 G A 2 18.243 27.017 21.931 1.00 2.32 ATOM 31 C5 G A 2 18.299 25.821 22.551 1.00 2.00 ATOM 32 C6 G A 2 17.275 25.013 23.093 1.00 2.00 ATOM 33 O6 G A 2 16.024 25.318 23.062 1.00 2.00 ATOM 34 N1 G A 2 17.634 23.850 23.662 1.00 2.00 ATOM 35 C2 G A 2 18.954 23.554 23.712 1.00 2.34 ATOM 36 N2 G A 2 19.387 22.483 24.189 1.00 2.26 ATOM 37 N3 G A 2 20.013 24.235 23.229 1.00 2.21 ATOM 38 C4 G A 2 19.566 25.377 22.654 1.00 2.00 ATOM 39 P C A 3 25.207 25.381 19.739 1.00 8.76 ATOM 40 O1P C A 3 24.384 25.813 18.567 1.00 9.71 ATOM 41 O2P C A 3 26.558 25.740 19.857 1.00 8.49 ATOM 42 O5* C A 3 25.329 23.780 19.733 1.00 7.73 ATOM 43 C5* C A 3 25.226 22.991 20.745 1.00 6.27 ATOM 44 C4* C A 3 23.995 22.113 20.797 1.00 5.47 ATOM 45 O4* C A 3 22.808 22.907 20.755 1.00 4.54 ATOM 46 C3* C A 3 23.705 21.155 19.643 1.00 5.80 ATOM 47 O3* C A 3 24.510 20.093 19.632 1.00 6.82 ATOM 48 C2* C A 3 22.202 20.852 19.774 1.00 4.92 ATOM 49 C1* C A 3 21.671 21.957 20.558 1.00 4.25 ATOM 50 N1 C A 3 20.596 22.847 20.051 1.00 3.60 ATOM 51 C2 C A 3 19.321 22.456 20.291 1.00 3.88 ATOM 52 O2 C A 3 19.000 21.431 20.864 1.00 4.27 ATOM 53 N3 C A 3 18.320 23.308 19.893 1.00 4.17 ATOM 54 C4 C A 3 18.551 24.524 19.271 1.00 4.20 ATOM 55 N4 C A 3 17.536 25.326 18.874 1.00 4.94 ATOM 56 C5 C A 3 19.887 24.883 19.068 1.00 4.08 ATOM 57 C6 C A 3 20.848 24.030 19.455 1.00 3.70 ATOM 58 P G A 4 24.616 19.256 18.294 1.00 8.67 ATOM 59 O1P G A 4 24.283 20.038 17.124 1.00 8.27 ATOM 60 O2P G A 4 25.929 18.658 18.284 1.00 9.19 ATOM 61 O5* G A 4 23.836 17.842 18.568 1.00 8.30 ATOM 62 C5* G A 4 22.854 17.910 19.484 1.00 8.61 ATOM 63 C4* G A 4 21.774 16.870 19.301 1.00 8.74 ATOM 64 O4* G A 4 20.535 17.546 19.131 1.00 8.37 ATOM 65 C3* G A 4 21.892 16.047 17.972 1.00 9.65 ATOM 66 O3* G A 4 21.012 14.959 18.067 1.00 11.34 ATOM 67 C2* G A 4 21.447 17.128 16.997 1.00 8.79 ATOM 68 C1* G A 4 20.200 17.629 17.758 1.00 7.80 ATOM 69 N9 G A 4 19.812 18.932 17.422 1.00 7.68 ATOM 70 C8 G A 4 20.506 19.912 16.895 1.00 6.93 ATOM 71 N7 G A 4 19.806 21.021 16.707 1.00 7.05 ATOM 72 C5 G A 4 18.547 20.694 17.160 1.00 6.89 ATOM 73 C6 G A 4 17.357 21.433 17.227 1.00 6.99 ATOM 74 O6 G A 4 17.268 22.639 16.897 1.00 7.16 ATOM 75 N1 G A 4 16.266 20.848 17.716 1.00 7.55 ATOM 76 C2 G A 4 16.357 19.577 18.126 1.00 7.59 ATOM 77 N2 G A 4 15.384 18.969 18.585 1.00 7.41 ATOM 78 N3 G A 4 17.429 18.774 18.102 1.00 7.50 ATOM 79 C4 G A 4 18.491 19.430 17.590 1.00 7.25 ATOM 80 P A A 5 20.916 13.782 17.053 1.00 11.29 ATOM 81 O1P A A 5 21.501 14.378 15.813 1.00 12.53 ATOM 82 O2P A A 5 21.493 12.707 17.764 1.00 12.18 ATOM 83 O5* A A 5 19.470 13.111 16.726 1.00 11.08 ATOM 84 C5* A A 5 18.497 13.521 17.633 1.00 9.70 ATOM 85 C4* A A 5 17.183 13.954 17.180 1.00 8.12 ATOM 86 O4* A A 5 17.060 15.315 16.911 1.00 7.31 ATOM 87 C3* A A 5 16.554 13.250 15.916 1.00 7.95 ATOM 88 O3* A A 5 15.355 12.727 16.446 1.00 9.02 ATOM 89 C2* A A 5 16.430 14.319 14.904 1.00 6.90 ATOM 90 C1* A A 5 16.198 15.593 15.735 1.00 5.00 ATOM 91 N9 A A 5 16.799 16.715 15.212 1.00 3.87 ATOM 92 C8 A A 5 18.126 16.816 14.959 1.00 3.89 ATOM 93 N7 A A 5 18.501 18.029 14.532 1.00 3.67 ATOM 94 C5 A A 5 17.330 18.700 14.496 1.00 3.50 ATOM 95 C6 A A 5 17.043 20.025 14.110 1.00 3.69 ATOM 96 N6 A A 5 17.953 20.901 13.643 1.00 4.35 ATOM 97 N1 A A 5 15.778 20.441 14.186 1.00 3.58 ATOM 98 C2 A A 5 14.879 19.548 14.656 1.00 4.14 ATOM 99 N3 A A 5 15.012 18.306 15.053 1.00 3.61 ATOM 100 C4 A A 5 16.288 17.958 14.933 1.00 3.22 HETATM 101 P +A A 6 14.350 11.964 15.430 1.00 9.39 HETATM 102 O1P +A A 6 15.430 11.208 14.769 1.00 9.25 HETATM 103 O2P +A A 6 13.391 11.426 16.301 1.00 9.14 HETATM 104 O5* +A A 6 13.614 13.190 14.686 1.00 8.26 HETATM 105 C5* +A A 6 12.307 13.368 15.156 1.00 8.62 HETATM 106 C4* +A A 6 11.634 14.478 14.377 1.00 8.22 HETATM 107 O4* +A A 6 12.664 15.378 14.003 1.00 7.78 HETATM 108 C3* +A A 6 10.914 14.077 13.063 1.00 8.50 HETATM 109 O3* +A A 6 9.553 14.413 13.291 1.00 8.81 HETATM 110 C2* +A A 6 11.615 14.848 11.970 1.00 7.58 HETATM 111 C1* +A A 6 12.305 15.958 12.713 1.00 6.43 HETATM 112 N9 +A A 6 13.555 16.470 12.268 1.00 5.70 HETATM 113 C8 +A A 6 14.733 15.880 12.151 1.00 5.15 HETATM 114 N7 +A A 6 15.689 16.697 11.722 1.00 5.35 HETATM 115 C5 +A A 6 15.050 17.891 11.597 1.00 4.62 HETATM 116 C6 +A A 6 15.528 19.132 11.177 1.00 4.52 HETATM 117 N6 +A A 6 16.792 19.426 10.824 1.00 4.04 HETATM 118 N1 +A A 6 14.643 20.133 11.142 1.00 5.26 HETATM 119 C2 +A A 6 13.344 19.911 11.464 1.00 5.17 HETATM 120 N3 +A A 6 12.786 18.769 11.858 1.00 5.47 HETATM 121 C4 +A A 6 13.747 17.795 11.909 1.00 5.17 ATOM 122 P T A 7 8.454 14.058 12.246 1.00 9.10 ATOM 123 O1P T A 7 9.155 13.097 11.372 1.00 9.81 ATOM 124 O2P T A 7 7.212 13.810 12.876 1.00 9.09 ATOM 125 O5* T A 7 7.984 15.463 11.562 1.00 8.52 ATOM 126 C5* T A 7 8.901 16.437 11.671 1.00 7.01 ATOM 127 C4* T A 7 8.774 17.481 10.603 1.00 6.71 ATOM 128 O4* T A 7 10.117 17.919 10.266 1.00 6.28 ATOM 129 C3* T A 7 8.122 17.001 9.245 1.00 6.79 ATOM 130 O3* T A 7 6.981 17.661 9.058 1.00 8.35 ATOM 131 C2* T A 7 9.255 17.011 8.264 1.00 5.14 ATOM 132 C1* T A 7 10.259 17.923 8.814 1.00 3.63 ATOM 133 N1 T A 7 11.740 17.741 8.612 1.00 2.11 ATOM 134 C2 T A 7 12.385 18.908 8.431 1.00 2.00 ATOM 135 O2 T A 7 11.854 19.996 8.411 1.00 2.00 ATOM 136 N3 T A 7 13.747 18.848 8.243 1.00 2.00 ATOM 137 C4 T A 7 14.474 17.683 8.309 1.00 2.00 ATOM 138 O4 T A 7 15.730 17.777 8.157 1.00 2.19 ATOM 139 C5 T A 7 13.769 16.508 8.556 1.00 2.00 ATOM 140 C5M T A 7 14.470 15.192 8.626 1.00 2.00 ATOM 141 C6 T A 7 12.443 16.587 8.681 1.00 2.00 ATOM 142 P T A 8 6.054 17.990 7.864 1.00 9.73 ATOM 143 O1P T A 8 6.317 16.893 6.936 1.00 9.47 ATOM 144 O2P T A 8 4.715 18.315 8.340 1.00 8.61 ATOM 145 O5* T A 8 6.259 19.478 7.205 1.00 9.06 ATOM 146 C5* T A 8 7.638 19.885 7.440 1.00 8.21 ATOM 147 C4* T A 8 8.055 20.929 6.498 1.00 7.18 ATOM 148 O4* T A 8 9.446 20.969 6.121 1.00 6.82 ATOM 149 C3* T A 8 7.299 20.786 5.085 1.00 7.50 ATOM 150 O3* T A 8 6.937 22.020 4.789 1.00 8.43 ATOM 151 C2* T A 8 8.262 20.022 4.294 1.00 6.46 ATOM 152 C1* T A 8 9.683 20.479 4.803 1.00 5.51 ATOM 153 N1 T A 8 10.726 19.399 4.823 1.00 4.06 ATOM 154 C2 T A 8 11.992 19.855 4.683 1.00 4.00 ATOM 155 O2 T A 8 12.359 21.001 4.555 1.00 5.00 ATOM 156 N3 T A 8 13.008 18.930 4.717 1.00 4.15 ATOM 157 C4 T A 8 12.809 17.572 4.833 1.00 3.50 ATOM 158 O4 T A 8 13.863 16.904 4.861 1.00 3.63 ATOM 159 C5 T A 8 11.494 17.158 4.951 1.00 3.46 ATOM 160 C5M T A 8 11.128 15.709 5.118 1.00 3.53 ATOM 161 C6 T A 8 10.524 18.061 4.918 1.00 3.87 ATOM 162 P C A 9 6.514 22.806 3.533 1.00 9.39 ATOM 163 O1P C A 9 5.646 21.853 2.822 1.00 8.30 ATOM 164 O2P C A 9 5.934 24.005 4.111 1.00 8.91 ATOM 165 O5* C A 9 7.684 23.633 2.725 1.00 8.74 ATOM 166 C5* C A 9 8.918 23.745 3.384 1.00 9.65 ATOM 167 C4* C A 9 9.874 24.678 2.626 1.00 10.06 ATOM 168 O4* C A 9 11.145 24.031 2.286 1.00 8.90 ATOM 169 C3* C A 9 9.286 25.054 1.237 1.00 10.93 ATOM 170 O3* C A 9 9.854 26.199 0.695 1.00 13.46 ATOM 171 C2* C A 9 9.561 23.771 0.523 1.00 9.56 ATOM 172 C1* C A 9 10.988 23.415 1.052 1.00 7.82 ATOM 173 N1 C A 9 11.208 21.937 1.186 1.00 7.09 ATOM 174 C2 C A 9 12.517 21.579 1.070 1.00 6.46 ATOM 175 O2 C A 9 13.411 22.372 0.901 1.00 6.77 ATOM 176 N3 C A 9 12.797 20.249 1.126 1.00 6.19 ATOM 177 C4 C A 9 11.863 19.264 1.293 1.00 6.10 ATOM 178 N4 C A 9 12.261 17.974 1.328 1.00 5.89 ATOM 179 C5 C A 9 10.500 19.689 1.363 1.00 6.29 ATOM 180 C6 C A 9 10.228 20.962 1.307 1.00 6.27 ATOM 181 P G A 10 9.191 26.808 -0.658 1.00 15.95 ATOM 182 O1P G A 10 7.963 26.076 -1.080 1.00 15.64 ATOM 183 O2P G A 10 9.086 28.180 -0.285 1.00 16.11 ATOM 184 O5* G A 10 10.303 26.834 -1.859 1.00 14.76 ATOM 185 C5* G A 10 11.485 26.202 -1.343 1.00 13.95 ATOM 186 C4* G A 10 12.516 26.035 -2.424 1.00 13.03 ATOM 187 O4* G A 10 12.901 24.636 -2.456 1.00 12.19 ATOM 188 C3* G A 10 11.942 26.229 -3.895 1.00 12.89 ATOM 189 O3* G A 10 13.057 26.197 -4.780 1.00 13.52 ATOM 190 C2* G A 10 11.012 25.051 -3.915 1.00 11.82 ATOM 191 C1* G A 10 12.040 24.040 -3.434 1.00 11.06 ATOM 192 N9 G A 10 11.585 22.811 -3.005 1.00 10.48 ATOM 193 C8 G A 10 10.369 22.358 -2.757 1.00 10.44 ATOM 194 N7 G A 10 10.309 21.061 -2.494 1.00 10.36 ATOM 195 C5 G A 10 11.624 20.666 -2.599 1.00 10.04 ATOM 196 C6 G A 10 12.265 19.432 -2.396 1.00 9.94 ATOM 197 O6 G A 10 11.576 18.430 -2.022 1.00 10.08 ATOM 198 N1 G A 10 13.568 19.379 -2.580 1.00 9.60 ATOM 199 C2 G A 10 14.248 20.448 -2.931 1.00 9.75 ATOM 200 N2 G A 10 15.473 20.539 -3.167 1.00 9.42 ATOM 201 N3 G A 10 13.781 21.667 -3.115 1.00 10.27 ATOM 202 C4 G A 10 12.428 21.696 -2.929 1.00 10.18 ATOM 203 P C A 11 13.398 27.359 -5.732 1.00 13.93 ATOM 204 O1P C A 11 12.205 27.321 -6.610 1.00 14.50 ATOM 205 O2P C A 11 13.576 28.686 -5.293 1.00 14.14 ATOM 206 O5* C A 11 14.919 27.300 -6.343 1.00 13.45 ATOM 207 C5* C A 11 15.845 27.221 -5.246 1.00 12.59 ATOM 208 C4* C A 11 16.704 25.951 -5.535 1.00 11.97 ATOM 209 O4* C A 11 15.793 24.818 -5.513 1.00 10.83 ATOM 210 C3* C A 11 17.410 25.940 -6.880 1.00 11.96 ATOM 211 O3* C A 11 18.813 25.908 -6.700 1.00 13.91 ATOM 212 C2* C A 11 16.908 24.674 -7.573 1.00 10.70 ATOM 213 C1* C A 11 16.313 23.844 -6.545 1.00 8.47 ATOM 214 N1 C A 11 15.067 23.061 -6.675 1.00 6.80 ATOM 215 C2 C A 11 15.189 21.740 -6.463 1.00 6.18 ATOM 216 O2 C A 11 16.259 21.182 -6.298 1.00 6.33 ATOM 217 N3 C A 11 14.034 21.008 -6.480 1.00 5.73 ATOM 218 C4 C A 11 12.787 21.516 -6.660 1.00 5.79 ATOM 219 N4 C A 11 11.724 20.675 -6.601 1.00 6.28 ATOM 220 C5 C A 11 12.680 22.900 -6.860 1.00 6.27 ATOM 221 C6 C A 11 13.817 23.612 -6.847 1.00 6.52 ATOM 222 P G A 12 19.820 26.020 -7.909 1.00 15.54 ATOM 223 O1P G A 12 19.211 27.047 -8.788 1.00 14.80 ATOM 224 O2P G A 12 21.097 26.205 -7.275 1.00 15.39 ATOM 225 O5* G A 12 20.193 24.742 -8.841 1.00 14.36 ATOM 226 C5* G A 12 20.197 23.469 -8.363 1.00 12.25 ATOM 227 C4* G A 12 20.303 22.358 -9.384 1.00 10.26 ATOM 228 O4* G A 12 19.109 21.499 -9.353 1.00 8.67 ATOM 229 C3* G A 12 20.484 22.584 -10.889 1.00 9.43 ATOM 230 O3* G A 12 20.996 21.358 -11.418 1.00 9.60 ATOM 231 C2* G A 12 19.011 22.702 -11.382 1.00 8.67 ATOM 232 C1* G A 12 18.505 21.399 -10.630 1.00 7.26 ATOM 233 N9 G A 12 17.123 21.414 -10.476 1.00 6.25 ATOM 234 C8 G A 12 16.299 22.434 -10.537 1.00 5.80 ATOM 235 N7 G A 12 15.013 22.128 -10.346 1.00 5.43 ATOM 236 C5 G A 12 15.038 20.826 -10.136 1.00 5.96 ATOM 237 C6 G A 12 14.002 19.897 -9.813 1.00 6.26 ATOM 238 O6 G A 12 12.791 20.216 -9.763 1.00 6.48 ATOM 239 N1 G A 12 14.338 18.628 -9.620 1.00 6.28 ATOM 240 C2 G A 12 15.645 18.286 -9.716 1.00 6.51 ATOM 241 N2 G A 12 15.983 17.106 -9.543 1.00 6.80 ATOM 242 N3 G A 12 16.715 19.042 -10.002 1.00 6.36 ATOM 243 C4 G A 12 16.314 20.314 -10.196 1.00 6.22 ATOM 245 O5* C B 13 8.222 11.326 -8.855 1.00 15.65 ATOM 246 C5* C B 13 9.373 10.642 -9.352 1.00 15.54 ATOM 247 C4* C B 13 10.676 11.337 -9.066 1.00 14.87 ATOM 248 O4* C B 13 10.581 12.738 -9.458 1.00 13.87 ATOM 249 C3* C B 13 11.186 11.414 -7.645 1.00 14.83 ATOM 250 O3* C B 13 12.544 10.961 -7.654 1.00 16.08 ATOM 251 C2* C B 13 11.187 12.859 -7.271 1.00 14.49 ATOM 252 C1* C B 13 11.626 13.389 -8.738 1.00 13.41 ATOM 253 N1 C B 13 11.307 14.823 -8.826 1.00 12.83 ATOM 254 C2 C B 13 12.332 15.675 -8.917 1.00 12.68 ATOM 255 O2 C B 13 13.512 15.340 -8.933 1.00 12.70 ATOM 256 N3 C B 13 12.006 16.999 -8.977 1.00 12.58 ATOM 257 C4 C B 13 10.709 17.483 -8.989 1.00 12.75 ATOM 258 N4 C B 13 10.458 18.810 -9.079 1.00 12.36 ATOM 259 C5 C B 13 9.661 16.550 -8.894 1.00 12.78 ATOM 260 C6 C B 13 9.990 15.262 -8.820 1.00 12.70 ATOM 261 P G B 14 12.690 9.605 -6.798 1.00 16.85 ATOM 262 O1P G B 14 11.537 9.701 -5.862 1.00 17.00 ATOM 263 O2P G B 14 12.668 8.632 -7.817 1.00 17.38 ATOM 264 O5* G B 14 14.145 9.500 -6.158 1.00 16.11 ATOM 265 C5* G B 14 15.163 9.859 -7.164 1.00 14.50 ATOM 266 C4* G B 14 15.790 11.120 -6.604 1.00 12.77 ATOM 267 O4* G B 14 14.898 12.194 -6.556 1.00 11.42 ATOM 268 C3* G B 14 16.260 11.054 -5.123 1.00 12.04 ATOM 269 O3* G B 14 17.591 10.598 -5.146 1.00 12.39 ATOM 270 C2* G B 14 16.262 12.480 -4.626 1.00 11.26 ATOM 271 C1* G B 14 15.801 13.270 -5.803 1.00 10.28 ATOM 272 N9 G B 14 14.856 14.270 -5.610 1.00 9.63 ATOM 273 C8 G B 14 13.542 14.057 -5.373 1.00 9.04 ATOM 274 N7 G B 14 12.829 15.161 -5.352 1.00 8.81 ATOM 275 C5 G B 14 13.732 16.143 -5.592 1.00 8.20 ATOM 276 C6 G B 14 13.594 17.526 -5.667 1.00 8.07 ATOM 277 O6 G B 14 12.477 18.102 -5.536 1.00 7.92 ATOM 278 N1 G B 14 14.687 18.217 -5.915 1.00 8.17 ATOM 279 C2 G B 14 15.858 17.601 -6.077 1.00 8.34 ATOM 280 N2 G B 14 16.931 18.157 -6.293 1.00 8.65 ATOM 281 N3 G B 14 16.122 16.301 -6.038 1.00 9.07 ATOM 282 C4 G B 14 14.971 15.625 -5.778 1.00 8.90 ATOM 283 P C B 15 18.203 10.230 -3.704 1.00 12.55 ATOM 284 O1P C B 15 16.980 9.918 -2.939 1.00 12.11 ATOM 285 O2P C B 15 19.254 9.482 -4.234 1.00 12.03 ATOM 286 O5* C B 15 18.866 11.580 -3.087 1.00 11.11 ATOM 287 C5* C B 15 19.695 12.305 -3.994 1.00 8.34 ATOM 288 C4* C B 15 19.655 13.791 -3.719 1.00 6.55 ATOM 289 O4* C B 15 18.251 14.196 -3.748 1.00 5.66 ATOM 290 C3* C B 15 20.094 14.402 -2.402 1.00 6.33 ATOM 291 O3* C B 15 21.490 14.509 -2.279 1.00 7.08 ATOM 292 C2* C B 15 19.411 15.781 -2.438 1.00 5.30 ATOM 293 C1* C B 15 18.182 15.609 -3.249 1.00 3.89 ATOM 294 N1 C B 15 16.811 15.659 -2.661 1.00 3.01 ATOM 295 C2 C B 15 16.171 16.843 -2.728 1.00 2.57 ATOM 296 O2 C B 15 16.550 17.899 -3.135 1.00 2.71 ATOM 297 N3 C B 15 14.881 16.857 -2.232 1.00 2.33 ATOM 298 C4 C B 15 14.217 15.790 -1.701 1.00 2.00 ATOM 299 N4 C B 15 12.952 16.096 -1.357 1.00 2.84 ATOM 300 C5 C B 15 14.888 14.600 -1.676 1.00 2.35 ATOM 301 C6 C B 15 16.143 14.563 -2.159 1.00 2.63 ATOM 302 P G B 16 22.164 14.812 -0.850 1.00 7.50 ATOM 303 O1P G B 16 21.181 14.043 0.003 1.00 7.57 ATOM 304 O2P G B 16 23.516 14.463 -0.806 1.00 6.37 ATOM 305 O5* G B 16 22.057 16.414 -0.601 1.00 6.78 ATOM 306 C5* G B 16 23.124 17.205 -1.032 1.00 6.04 ATOM 307 C4* G B 16 22.528 18.626 -0.934 1.00 6.27 ATOM 308 O4* G B 16 21.116 18.466 -1.102 1.00 5.59 ATOM 309 C3* G B 16 22.707 19.218 0.522 1.00 7.65 ATOM 310 O3* G B 16 23.160 20.477 0.396 1.00 9.71 ATOM 311 C2* G B 16 21.397 18.967 1.169 1.00 6.63 ATOM 312 C1* G B 16 20.368 19.077 -0.113 1.00 4.55 ATOM 313 N9 G B 16 19.198 18.459 0.296 1.00 3.26 ATOM 314 C8 G B 16 19.106 17.269 0.869 1.00 3.23 ATOM 315 N7 G B 16 17.858 16.921 1.211 1.00 2.92 ATOM 316 C5 G B 16 17.123 17.971 0.862 1.00 2.42 ATOM 317 C6 G B 16 15.721 18.215 0.977 1.00 2.96 ATOM 318 O6 G B 16 14.879 17.412 1.485 1.00 2.37 ATOM 319 N1 G B 16 15.262 19.406 0.506 1.00 2.86 ATOM 320 C2 G B 16 16.165 20.273 0.016 1.00 2.37 ATOM 321 N2 G B 16 15.803 21.356 -0.364 1.00 2.61 ATOM 322 N3 G B 16 17.509 20.184 -0.141 1.00 2.90 ATOM 323 C4 G B 16 17.897 18.948 0.319 1.00 2.92 ATOM 324 P A B 17 23.756 21.456 1.484 1.00 11.13 ATOM 325 O1P A B 17 24.025 20.764 2.733 1.00 10.11 ATOM 326 O2P A B 17 24.828 22.085 0.770 1.00 10.93 ATOM 327 O5* A B 17 22.714 22.723 1.575 1.00 10.68 ATOM 328 C5* A B 17 21.544 22.396 0.688 1.00 10.61 ATOM 329 C4* A B 17 20.691 23.669 0.734 1.00 10.36 ATOM 330 O4* A B 17 19.310 23.303 0.938 1.00 10.14 ATOM 331 C3* A B 17 20.977 24.590 1.939 1.00 10.66 ATOM 332 O3* A B 17 20.595 25.890 1.728 1.00 12.26 ATOM 333 C2* A B 17 20.201 23.886 3.013 1.00 10.00 ATOM 334 C1* A B 17 18.873 23.486 2.273 1.00 8.13 ATOM 335 N9 A B 17 18.484 22.225 2.811 1.00 7.20 ATOM 336 C8 A B 17 19.297 21.221 3.116 1.00 6.52 ATOM 337 N7 A B 17 18.608 20.197 3.577 1.00 6.69 ATOM 338 C5 A B 17 17.327 20.559 3.571 1.00 6.07 ATOM 339 C6 A B 17 16.149 19.893 3.964 1.00 6.40 ATOM 340 N6 A B 17 16.043 18.647 4.449 1.00 6.13 ATOM 341 N1 A B 17 14.997 20.598 3.880 1.00 6.69 ATOM 342 C2 A B 17 15.020 21.814 3.342 1.00 6.40 ATOM 343 N3 A B 17 16.076 22.530 2.943 1.00 6.88 ATOM 344 C4 A B 17 17.211 21.810 3.109 1.00 6.46 HETATM 345 P +A B 18 20.730 27.100 2.720 1.00 13.16 HETATM 346 O1P +A B 18 21.563 26.531 3.831 1.00 12.52 HETATM 347 O2P +A B 18 21.145 28.318 2.111 1.00 13.03 HETATM 348 O5* +A B 18 19.209 27.689 3.004 1.00 11.63 HETATM 349 C5* +A B 18 18.235 26.835 2.839 1.00 10.90 HETATM 350 C4* +A B 18 16.954 27.090 3.542 1.00 10.75 HETATM 351 O4* +A B 18 16.434 25.843 4.006 1.00 10.83 HETATM 352 C3* +A B 18 17.011 27.941 4.859 1.00 11.56 HETATM 353 O3* +A B 18 15.746 28.459 5.071 1.00 11.39 HETATM 354 C2* +A B 18 17.397 26.859 5.932 1.00 10.93 HETATM 355 C1* +A B 18 16.398 25.767 5.454 1.00 9.47 HETATM 356 N9 +A B 18 16.818 24.509 5.841 1.00 8.41 HETATM 357 C8 +A B 18 18.078 24.063 5.951 1.00 8.17 HETATM 358 N7 +A B 18 18.164 22.806 6.355 1.00 7.83 HETATM 359 C5 +A B 18 16.855 22.460 6.510 1.00 7.91 HETATM 360 C6 +A B 18 16.282 21.229 6.936 1.00 7.63 HETATM 361 N6 +A B 18 17.010 20.118 7.217 1.00 7.05 HETATM 362 N1 +A B 18 14.947 21.182 6.978 1.00 7.70 HETATM 363 C2 +A B 18 14.223 22.240 6.621 1.00 7.91 HETATM 364 N3 +A B 18 14.647 23.464 6.221 1.00 8.32 HETATM 365 C4 +A B 18 16.007 23.464 6.191 1.00 7.94 ATOM 366 P T B 19 15.373 29.364 6.288 1.00 12.23 ATOM 367 O1P T B 19 16.640 29.683 7.038 1.00 12.06 ATOM 368 O2P T B 19 14.387 30.221 5.773 1.00 10.80 ATOM 369 O5* T B 19 14.500 28.405 7.334 1.00 10.68 ATOM 370 C5* T B 19 13.305 27.973 6.513 1.00 9.17 ATOM 371 C4* T B 19 12.577 27.063 7.483 1.00 8.09 ATOM 372 O4* T B 19 13.636 26.118 7.842 1.00 7.77 ATOM 373 C3* T B 19 12.130 27.625 8.824 1.00 8.25 ATOM 374 O3* T B 19 10.705 27.684 8.937 1.00 8.60 ATOM 375 C2* T B 19 12.761 26.701 9.914 1.00 7.45 ATOM 376 C1* T B 19 13.222 25.520 9.119 1.00 6.05 ATOM 377 N1 T B 19 14.428 24.724 9.449 1.00 4.93 ATOM 378 C2 T B 19 14.169 23.442 9.789 1.00 4.93 ATOM 379 O2 T B 19 13.018 22.988 9.881 1.00 5.19 ATOM 380 N3 T B 19 15.255 22.633 10.079 1.00 4.66 ATOM 381 C4 T B 19 16.560 23.055 9.984 1.00 4.87 ATOM 382 O4 T B 19 17.464 22.180 10.231 1.00 5.11 ATOM 383 C5 T B 19 16.785 24.389 9.592 1.00 4.54 ATOM 384 C5M T B 19 18.158 24.990 9.424 1.00 4.45 ATOM 385 C6 T B 19 15.726 25.145 9.343 1.00 4.70 ATOM 386 P T B 20 10.144 28.370 10.267 1.00 8.92 ATOM 387 O1P T B 20 11.024 29.510 10.470 1.00 8.85 ATOM 388 O2P T B 20 8.755 28.660 10.216 1.00 8.39 ATOM 389 O5* T B 20 10.220 27.117 11.279 1.00 8.39 ATOM 390 C5* T B 20 9.119 26.211 10.768 1.00 7.96 ATOM 391 C4* T B 20 9.171 25.148 11.802 1.00 8.04 ATOM 392 O4* T B 20 10.612 24.781 11.821 1.00 7.44 ATOM 393 C3* T B 20 8.810 25.447 13.270 1.00 8.46 ATOM 394 O3* T B 20 7.991 24.346 13.715 1.00 10.52 ATOM 395 C2* T B 20 10.104 25.428 14.058 1.00 7.23 ATOM 396 C1* T B 20 10.865 24.438 13.237 1.00 6.21 ATOM 397 N1 T B 20 12.342 24.338 13.292 1.00 5.70 ATOM 398 C2 T B 20 12.767 23.084 13.578 1.00 5.14 ATOM 399 O2 T B 20 12.007 22.172 13.821 1.00 5.20 ATOM 400 N3 T B 20 14.123 22.917 13.652 1.00 5.10 ATOM 401 C4 T B 20 15.076 23.870 13.369 1.00 5.12 ATOM 402 O4 T B 20 16.303 23.509 13.459 1.00 5.61 ATOM 403 C5 T B 20 14.595 25.134 13.048 1.00 5.25 ATOM 404 C5M T B 20 15.523 26.257 12.738 1.00 5.41 ATOM 405 C6 T B 20 13.268 25.333 13.028 1.00 5.77 ATOM 406 P C B 21 6.902 24.685 14.816 1.00 12.05 ATOM 407 O1P C B 21 7.215 26.046 15.257 1.00 11.64 ATOM 408 O2P C B 21 5.649 24.258 14.320 1.00 11.75 ATOM 409 O5* C B 21 7.126 23.541 15.995 1.00 12.43 ATOM 410 C5* C B 21 8.403 22.916 15.967 1.00 12.02 ATOM 411 C4* C B 21 8.299 21.679 16.835 1.00 12.50 ATOM 412 O4* C B 21 9.585 20.961 16.864 1.00 12.28 ATOM 413 C3* C B 21 8.022 21.918 18.370 1.00 12.85 ATOM 414 O3* C B 21 7.266 20.840 18.883 1.00 13.77 ATOM 415 C2* C B 21 9.384 22.233 18.858 1.00 11.48 ATOM 416 C1* C B 21 10.386 21.463 17.869 1.00 9.83 ATOM 417 N1 C B 21 11.542 22.280 17.426 1.00 8.61 ATOM 418 C2 C B 21 12.768 21.641 17.496 1.00 8.24 ATOM 419 O2 C B 21 12.983 20.485 17.819 1.00 8.10 ATOM 420 N3 C B 21 13.893 22.378 17.179 1.00 7.94 ATOM 421 C4 C B 21 13.839 23.710 16.808 1.00 7.66 ATOM 422 N4 C B 21 15.015 24.318 16.518 1.00 7.59 ATOM 423 C5 C B 21 12.570 24.341 16.790 1.00 7.97 ATOM 424 C6 C B 21 11.520 23.606 17.102 1.00 8.13 ATOM 425 P G B 22 6.657 20.904 20.407 1.00 15.22 ATOM 426 O1P G B 22 7.112 22.262 20.804 1.00 14.86 ATOM 427 O2P G B 22 5.273 20.542 20.551 1.00 13.91 ATOM 428 O5* G B 22 7.309 19.533 21.038 1.00 12.92 ATOM 429 C5* G B 22 8.645 19.436 20.506 1.00 11.74 ATOM 430 C4* G B 22 9.713 19.409 21.529 1.00 10.17 ATOM 431 O4* G B 22 10.917 20.116 21.322 1.00 8.50 ATOM 432 C3* G B 22 9.379 19.867 22.984 1.00 10.46 ATOM 433 O3* G B 22 10.265 18.921 23.660 1.00 11.51 ATOM 434 C2* G B 22 9.850 21.311 23.046 1.00 8.27 ATOM 435 C1* G B 22 11.247 21.008 22.440 1.00 6.89 ATOM 436 N9 G B 22 11.937 22.028 21.826 1.00 6.06 ATOM 437 C8 G B 22 11.430 23.151 21.278 1.00 5.36 ATOM 438 N7 G B 22 12.336 23.918 20.689 1.00 4.82 ATOM 439 C5 G B 22 13.494 23.213 20.852 1.00 4.51 ATOM 440 C6 G B 22 14.823 23.503 20.488 1.00 4.38 ATOM 441 O6 G B 22 15.102 24.562 19.864 1.00 4.79 ATOM 442 N1 G B 22 15.756 22.619 20.795 1.00 4.26 ATOM 443 C2 G B 22 15.410 21.516 21.487 1.00 4.19 ATOM 444 N2 G B 22 16.259 20.689 21.826 1.00 3.83 ATOM 445 N3 G B 22 14.211 21.107 21.901 1.00 4.58 ATOM 446 C4 G B 22 13.294 22.028 21.513 1.00 4.91 ATOM 447 P C B 23 9.610 18.410 25.037 1.00 13.78 ATOM 448 O1P C B 23 8.982 19.590 25.695 1.00 13.38 ATOM 449 O2P C B 23 8.968 17.347 24.386 1.00 13.40 ATOM 450 O5* C B 23 10.753 17.711 25.994 1.00 12.94 ATOM 451 C5* C B 23 11.899 18.568 25.872 1.00 12.48 ATOM 452 C4* C B 23 13.189 17.837 26.190 1.00 11.87 ATOM 453 O4* C B 23 14.176 18.291 25.223 1.00 11.87 ATOM 454 C3* C B 23 13.766 18.156 27.570 1.00 11.55 ATOM 455 O3* C B 23 14.164 16.987 28.291 1.00 11.52 ATOM 456 C2* C B 23 14.918 19.068 27.323 1.00 11.12 ATOM 457 C1* C B 23 14.932 19.345 25.782 1.00 10.68 ATOM 458 N1 C B 23 14.485 20.741 25.456 1.00 9.72 ATOM 459 C2 C B 23 15.488 21.521 24.970 1.00 9.67 ATOM 460 O2 C B 23 16.653 21.214 24.751 1.00 9.49 ATOM 461 N3 C B 23 15.154 22.819 24.664 1.00 10.06 ATOM 462 C4 C B 23 13.896 23.372 24.884 1.00 9.97 ATOM 463 N4 C B 23 13.747 24.667 24.518 1.00 10.09 ATOM 464 C5 C B 23 12.909 22.521 25.413 1.00 9.47 ATOM 465 C6 C B 23 13.260 21.284 25.670 1.00 9.31 ATOM 466 P G B 24 14.865 17.189 29.735 1.00 11.72 ATOM 467 O1P G B 24 13.856 18.051 30.404 1.00 11.71 ATOM 468 O2P G B 24 15.277 15.862 30.004 1.00 12.21 ATOM 469 O5* G B 24 16.279 17.907 29.912 1.00 9.18 ATOM 470 C5* G B 24 17.405 17.206 29.560 1.00 7.08 ATOM 471 C4* G B 24 18.401 18.304 29.268 1.00 6.36 ATOM 472 O4* G B 24 17.825 19.315 28.476 1.00 5.50 ATOM 473 C3* G B 24 18.884 19.060 30.557 1.00 5.67 ATOM 474 O3* G B 24 19.893 18.195 31.071 1.00 6.82 ATOM 475 C2* G B 24 19.302 20.344 30.013 1.00 4.38 ATOM 476 C1* G B 24 18.468 20.595 28.816 1.00 3.45 ATOM 477 N9 G B 24 17.431 21.525 28.760 1.00 2.12 ATOM 478 C8 G B 24 16.159 21.379 29.166 1.00 2.00 ATOM 479 N7 G B 24 15.380 22.436 28.901 1.00 2.00 ATOM 480 C5 G B 24 16.244 23.286 28.272 1.00 2.00 ATOM 481 C6 G B 24 16.018 24.557 27.704 1.00 2.04 ATOM 482 O6 G B 24 14.894 25.157 27.738 1.00 2.60 ATOM 483 N1 G B 24 17.047 25.154 27.092 1.00 2.00 ATOM 484 C2 G B 24 18.209 24.495 27.017 1.00 2.00 ATOM 485 N2 G B 24 19.173 25.089 26.511 1.00 2.22 ATOM 486 N3 G B 24 18.556 23.306 27.500 1.00 2.00 ATOM 487 C4 G B 24 17.489 22.773 28.126 1.00 2.00 HETATM 489 C6M +A A 6 17.647 18.346 10.892 1.00 4.39 HETATM 490 C6M +A B 18 18.434 20.332 7.141 1.00 6.68 HETATM 491 O1 HOH S 25 17.687 25.672 -10.801 1.00 10.02 HETATM 492 O2 HOH S 26 9.687 22.307 27.195 1.00 28.04 HETATM 493 O3 HOH S 27 5.605 18.820 13.966 1.00 30.80 HETATM 494 O4 HOH S 28 14.575 12.525 11.203 1.00 29.25 HETATM 495 O5 HOH S 29 1.095 3.844 28.581 1.00 14.94 HETATM 496 O6 HOH S 30 20.980 22.311 9.539 1.00 10.63 HETATM 497 O7 HOH S 31 8.071 20.245 -5.987 1.00 24.65 HETATM 498 O8 HOH S 32 11.460 9.961 4.510 1.00 13.37 HETATM 499 O9 HOH S 33 13.457 12.402 2.135 1.00 17.94 HETATM 500 O10 HOH S 34 15.195 11.332 0.125 1.00 20.06 HETATM 501 O11 HOH S 35 12.993 11.684 6.564 1.00 4.25 HETATM 502 O12 HOH S 36 11.164 9.946 1.441 1.00 14.18 HETATM 503 O13 HOH S 37 5.771 16.230 20.281 1.00 26.82 HETATM 504 O14 HOH S 38 21.086 24.691 12.381 1.00 24.39 HETATM 505 O15 HOH S 39 2.323 28.474 15.137 1.00 20.91 HETATM 506 O16 HOH S 40 10.136 31.266 0.271 1.00 23.35 HETATM 507 O17 HOH S 41 5.609 14.323 -6.121 1.00 19.40 HETATM 508 O18 HOH S 42 17.527 13.134 9.300 1.00 19.22 HETATM 509 O19 HOH S 43 1.350 6.519 24.787 1.00 25.46 HETATM 510 O20 HOH S 44 8.671 21.365 -10.116 1.00 15.94 HETATM 511 O21 HOH S 45 18.851 29.144 12.521 1.00 31.30 HETATM 512 O22 HOH S 46 4.805 28.166 4.531 1.00 20.92 HETATM 513 O23 HOH S 47 4.175 28.146 9.065 1.00 34.02 HETATM 514 O24 HOH S 48 18.341 14.752 11.603 1.00 23.93 HETATM 515 O25 HOH S 49 20.982 15.689 10.459 1.00 19.17 HETATM 516 O26 HOH S 50 21.183 17.103 4.734 1.00 20.21 HETATM 517 O27 HOH S 51 12.023 19.453 31.398 1.00 19.54 HETATM 518 O28 HOH S 52 0.338 22.160 11.388 1.00 31.76 HETATM 519 O29 HOH S 53 10.889 12.460 19.913 1.00 32.00 HETATM 520 O30 HOH S 54 15.774 5.050 -1.218 1.00 16.30 HETATM 521 O31 HOH S 55 1.019 19.534 11.110 1.00 25.32 HETATM 522 O32 HOH S 56 15.513 28.719 20.442 1.00 8.61 HETATM 523 O33 HOH S 57 11.942 28.368 26.423 1.00 27.48 HETATM 524 O34 HOH S 58 8.170 19.890 -1.823 1.00 22.98 HETATM 525 O35 HOH S 59 11.072 28.064 23.782 1.00 21.37 HETATM 526 O36 HOH S 60 4.357 26.146 18.038 1.00 22.75 HETATM 527 O37 HOH S 61 14.887 6.824 -4.391 1.00 14.78 HETATM 528 O38 HOH S 62 8.004 31.656 4.652 1.00 13.39 HETATM 529 O39 HOH S 63 6.807 23.514 24.214 1.00 27.88 HETATM 530 O40 HOH S 64 11.658 30.601 -6.350 1.00 25.69 HETATM 531 O41 HOH S 65 2.058 18.861 7.351 1.00 29.42 HETATM 532 O42 HOH S 66 19.465 29.789 -7.468 1.00 2.89 HETATM 533 O43 HOH S 67 8.199 20.776 11.476 1.00 24.79 HETATM 534 O44 HOH S 68 3.778 22.584 14.153 1.00 20.08 HETATM 535 O45 HOH S 69 14.748 27.623 16.162 1.00 3.09 HETATM 536 O46 HOH S 70 4.235 16.994 17.880 1.00 21.83 HETATM 537 O47 HOH S 71 10.462 13.691 -12.059 1.00 19.36 HETATM 538 O48 HOH S 72 11.387 28.824 1.065 1.00 22.19 HETATM 539 O49 HOH S 73 12.633 3.183 -2.298 1.00 20.48 HETATM 540 O50 HOH S 74 19.440 27.468 -1.012 1.00 30.26 HETATM 541 O51 HOH S 75 17.849 31.594 17.978 1.00 34.30 HETATM 542 O52 HOH S 76 9.585 30.141 2.878 1.00 37.89 HETATM 543 O53 HOH S 77 16.139 11.790 2.811 1.00 26.89 HETATM 544 O54 HOH S 78 9.668 15.177 -4.026 1.00 20.02 HETATM 545 O55 HOH S 79 22.605 14.994 3.278 1.00 29.39 HETATM 546 O56 HOH S 80 19.506 24.526 15.684 1.00 29.94 HETATM 547 O57 HOH S 81 10.504 20.133 12.938 1.00 29.88 HETATM 548 O58 HOH S 82 5.202 24.361 11.241 1.00 37.18 HETATM 549 O59 HOH S 83 5.373 21.418 11.274 1.00 25.74 HETATM 550 O60 HOH S 84 17.145 15.637 7.822 1.00 26.23 HETATM 551 O61 HOH S 85 18.884 28.624 7.814 1.00 17.71 HETATM 552 O62 HOH S 86 16.173 13.044 5.494 1.00 30.40 HETATM 553 O63 HOH S 87 18.842 15.348 5.376 1.00 22.48 HETATM 554 O64 HOH S 88 17.619 29.739 -9.732 1.00 27.68 HETATM 555 O65 HOH S 89 18.267 25.101 13.064 1.00 22.32 HETATM 556 O66 HOH S 90 20.931 18.777 13.434 1.00 27.30 HETATM 557 O67 HOH S 91 9.475 18.134 -12.268 1.00 21.60 HETATM 558 O68 HOH S 92 18.460 17.977 4.696 1.00 17.82 HETATM 559 O69 HOH S 93 13.120 29.232 20.849 1.00 17.74 HETATM 560 O70 HOH S 94 19.996 22.299 12.841 1.00 22.01 HETATM 561 O71 HOH S 95 22.394 20.381 15.379 1.00 39.16 HETATM 562 O72 HOH S 96 5.792 19.176 -3.105 1.00 28.08 HETATM 563 O73 HOH S 97 7.625 17.001 -3.699 1.00 32.97 HETATM 564 O74 HOH S 98 13.916 6.607 -7.205 1.00 34.66 HETATM 565 O75 HOH S 99 23.949 27.371 -8.016 1.00 33.93 HETATM 566 O76 HOH S 100 9.729 14.991 23.492 1.00 29.59 HETATM 567 O77 HOH S 101 6.406 29.185 11.263 1.00 33.76 HETATM 568 O78 HOH S 102 12.267 17.820 21.022 1.00 24.60 HETATM 569 O79 HOH S 103 18.338 28.725 20.012 1.00 29.74 HETATM 570 O80 HOH S 104 18.777 15.761 19.379 1.00 36.32 HETATM 571 O81 HOH S 105 18.997 13.503 1.977 1.00 29.01 HETATM 572 O82 HOH S 106 11.565 24.097 5.411 1.00 18.33 HETATM 573 O83 HOH S 107 20.667 22.342 6.682 1.00 25.85 HETATM 574 O84 HOH S 108 3.169 16.031 10.269 1.00 27.74 HETATM 575 O85 HOH S 109 16.113 29.912 16.291 1.00 21.45 HETATM 576 O86 HOH S 110 17.551 27.315 16.384 1.00 20.07 HETATM 577 O87 HOH S 111 28.177 18.376 16.755 1.00 25.82 MASTER 311 0 0 0 0 0 0 3 575 0 0 2 END