_audit_creation_date ? _audit_creation_method 'PDB2CIF Convertor version 0.9cRH' _database_code_PDB 1CRN _chemical_name_common ; CRAMBIN ; _chemical_compound_source ; ABYSSINIAN CABBAGE (CRAMBE ABYSSINICA) SEED ; _audit_contact_author_name ' W.A.HENDRICKSON ' _audit_contact_author_address ? _audit_contact_author_phone ? _audit_contact_author_fax ? _audit_contact_author_email ? loop_ _audit_author_name _audit_author_address ' M.M.TEETER ' ? loop_ _database_rev_num_PDB _database_rev_author_name_PDB _database_rev_date_PDB _database_rev_date_original_PDB _database_rev_replaces_PDB _database_rev_status_PDB _database_rev_mod_type_PDB 1 ? 81-JUL-28 81-APR-30 ? ? 0 2 ? 81-DEC-03 81-APR-30 ? ? 1 3 ? 83-SEP-30 81-APR-30 ? ? 1 4 ? 85-MAR-04 81-APR-30 ? ? 1 5 ? 87-APR-16 81-APR-30 ? ? 1 loop_ _database_rev_rec_rev_num_PDB _database_rev_rec_type_PDB 2 SHEET 3 REVDAT 4 REMARK 5 HEADER loop_ _citation_id _citation_coordinate_linkage _citation_title _citation_country _citation_journal_abbrev _citation_journal_volume _citation_journal_issue _citation_page_first _citation_year _citation_journal_coden_ASTM _citation_journal_coden_ISSN _citation_journal_coden_PDB _citation_book_title _citation_book_publisher _citation_book_coden_ISBN _citation_special_details 1 no ; WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC RESOLUTION. PENTAGON RINGS OF WATER MOLECULES IN CRYSTALS OF CRAMBIN ; US 'PROC.NAT.ACAD.SCI.USA ' 81 ? 6014 1984 'PNASA6 ' '0027-8424 ' ? ? ? ? ? 2 no ; STRUCTURE OF THE HYDROPHOBIC PROTEIN CRAMBIN DETERMINED DIRECTLY FROM THE ANOMALOUS SCATTERING OF SULPHUR ; UK 'NATURE ' 29 ? 107 1981 'NATUAS ' '0028-0836 ' ? ? ? ? ? 3 no ; HIGHLY ORDERED CRYSTALS OF THE PLANT SEED PROTEIN CRAMBIN ; UK 'J.MOL.BIOL. ' 12 ? 219 1979 'JMOBAK ' '0022-2836 ' ? ? ? ? ? loop_ _citation_author_citation_id _citation_author_name 1 'M.M.TEETER ' 2 'W.A.HENDRICKSON ' 2 'M.M.TEETER ' 3 'M.M.TEETER ' 3 'W.A.HENDRICKSON ' _diffrn_overall_dspacing_min ' 1.5 ANGSTROMS. ' loop_ _database_remark_num_PDB _database_remark_text_PDB 3 ; REFINEMENT. RESTRAINED LEAST SQUARES (HENDRICKSON,W.A., KONNERT,J.H. COMPUTING IN CRYSTALLOGRAPHY, EDS.DIAMOND,R., RAMASESHAN,S.,VENKATESAN,K. (1980)). ; 4 ; CONFORMATIONAL HETEROGENEITY EXISTS AT ILE 7 AND ILE 25 WHERE CD1 ATOMS TAKE EITHER OF TWO STAGGERED POSSIBILITIES. COMPOSITIONAL HETEROGENEITY ALSO EXISTS AT POSITIONS 22 AND 25. REFINEMENT PARAMETERS SUGGEST THAT RESIDUE 22 IS ABOUT 60/40 PRO/SER AND THAT RESIDUE 25 IS ABOUT 60/40 ILE/LEU. THE HETEROGENEITY AT RESIDUE 22 APPARENTLY CAUSES A DISORDER IN TYR 29 - THE REFINED POSITION OF ITS OH ATOM MAKES AN IMPOSSIBLY SHORT CONTACT OF 2.6 ANGSTROMS WITH ATOM CD OF PRO 22 ON A SCREW-RELATED MOLECULE. THE DEPOSITED COORDINATES ARE ONLY FOR THE MAJOR CONTRIBUTOR AT EACH SITE (PRO 22 AND ILE 25). DEPOSITION OF THE MODEL OF DISORDER AND SOLVENT STRUCTURE IS DEFERRED UNTIL HIGHER RESOLUTION REFINEMENT. THE R-FACTOR FOR THE COMPLETE MODEL INCLUDING HETEROGENEITY AND SOLVENT IS 0.114 ISOTROPIC AND 0.104 ANISOTROPIC AGAINST ALL DATA IN THE 10.0 TO 1.5 ANGSTROM SHELL. ; 5 ; THE SECONDARY STRUCTURE SPECIFICATIONS ARE THOSE DEFINED IN REFERENCE 1 ABOVE AND DEPEND ON PARTICULAR DEFINITIONS THAT MAY AFFECT THE DETERMINATION OF END POINTS. PLEASE CONSULT THE PRIMARY REFERENCE AND EXAMINE STRUCTURAL DETAILS SUCH AS HYDROGEN BONDING AND CONFORMATION ANGLES WHEN MAKING USE OF THE SPECIFICATIONS. ; 6 ; CORRECTION. CORRECT RESIDUE NUMBER ON STRAND 1 OF SHEET S1. 03-DEC-81. ; 7 ; CORRECTION. INSERT REVDAT RECORDS. 30-SEP-83. ; 8 ; CORRECTION. INSERT NEW PUBLICATION AS REFERENCE 1 AND RENUMBER THE OTHERS. 04-MAR-85. ; 9 ; CORRECTION. CHANGE DEPOSITION DATE FROM 31-APR-81 TO 30-APR-81. 16-APR-87. ; loop_ _entity_poly_seq_entity_id _entity_poly_seq_num _entity_poly_seq_mon_id A 1 THR A 2 THR A 3 CYS A 4 CYS A 5 PRO A 6 SER A 7 ILE A 8 VAL A 9 ALA A 10 ARG A 11 SER A 12 ASN A 13 PHE A 14 ASN A 15 VAL A 16 CYS A 17 ARG A 18 LEU A 19 PRO A 20 GLY A 21 THR A 22 PRO A 23 GLU A 24 ALA A 25 ILE A 26 CYS A 27 ALA A 28 THR A 29 TYR A 30 THR A 31 GLY A 32 CYS A 33 ILE A 34 ILE A 35 ILE A 36 PRO A 37 GLY A 38 ALA A 39 THR A 40 CYS A 41 PRO A 42 GLY A 43 ASP A 44 TYR A 45 ALA A 46 ASN loop_ _struct_conf_type_id _struct_conf_type_criteria _struct_conf_type_reference HELX_RHAL 'From PDB' ? STRN 'From PDB' ? TURN 'From PDB' ? loop_ _struct_conf_id _struct_conf_conf_type_id _struct_conf_beg_label_res_id _struct_conf_beg_label_asym_id _struct_conf_beg_label_seq_id _struct_conf_end_label_res_id _struct_conf_end_label_asym_id _struct_conf_end_label_seq_id _struct_conf_special_details 'HELX H1' HELX_RHAL ILE A 7 PRO A 19 ' 3/10 CONFORMATION RES 17,19 ' 'HELX H2' HELX_RHAL GLU A 23 THR A 30 ' DISTORTED 3/10 AT RES 30 ' 'STRN S1' STRN THR A 1 CYS A 4 ? 'STRN S1' STRN CYS A 32 ILE A 35 ? 'TURN T1' TURN PRO A 41 TYR A 44 ' ' _cell_length_a 40.960 _cell_length_b 18.650 _cell_length_c 22.520 _cell_angle_alpha 90.000 _cell_angle_beta 90.770 _cell_angle_gamma 90.000 _cell_volume 57899.6 _cell_special_details ? _cell_formula_units_Z 2 _symmetry_space_group_name_H_M ' P 21 ' _atom_sites_Cartn_transform_axes ? _atom_sites_fract_tran_matrix_11 .024414 _atom_sites_fract_tran_matrix_12 0.000000 _atom_sites_fract_tran_matrix_13 -.000328 _atom_sites_fract_tran_vector_11 0.00000 _atom_sites_fract_tran_matrix_21 0.000000 _atom_sites_fract_tran_matrix_22 .053619 _atom_sites_fract_tran_matrix_23 0.000000 _atom_sites_fract_tran_vector_22 0.00000 _atom_sites_fract_tran_matrix_31 0.000000 _atom_sites_fract_tran_matrix_32 0.000000 _atom_sites_fract_tran_matrix_33 .044409 _atom_sites_fract_tran_vector_33 0.00000 loop_ _struct_conn_type_id _struct_conn_type_criteria _struct_conn_type_reference saltbr 'defined by user in PDB file' ? hydrog 'defined by user in PDB file' ? disulf 'defined by user in PDB file' ? loop_ _struct_conn_id _struct_conn_conn_type_id _struct_conn_par1_label_res_id _struct_conn_par1_label_asym_id _struct_conn_par1_label_seq_id _struct_conn_par1_label_atom_id _struct_conn_par1_label_alt_id _struct_conn_role_par1 _struct_conn_symmetry_par1 _struct_conn_par2_label_res_id _struct_conn_par2_label_asym_id _struct_conn_par2_label_seq_id _struct_conn_par2_label_atom_id _struct_conn_par2_label_alt_id _struct_conn_role_par2 _struct_conn_symmetry_par2 _struct_conn_special_details 1 covale CYS A 3 ' SG ' ? ? 1_555 CYS A 3 ' CB ' ? ? 1_555 ? 2 covale CYS A 3 ' SG ' ? ? 1_555 CYS A 40 ' SG ' ? ? 1_555 ? 3 covale CYS A 4 ' SG ' ? ? 1_555 CYS A 4 ' CB ' ? ? 1_555 ? 4 covale CYS A 4 ' SG ' ? ? 1_555 CYS A 32 ' SG ' ? ? 1_555 ? 5 covale CYS A 16 ' SG ' ? ? 1_555 CYS A 16 ' CB ' ? ? 1_555 ? 6 covale CYS A 16 ' SG ' ? ? 1_555 CYS A 26 ' SG ' ? ? 1_555 ? 7 covale CYS A 26 ' SG ' ? ? 1_555 CYS A 16 ' SG ' ? ? 1_555 ? 8 covale CYS A 26 ' SG ' ? ? 1_555 CYS A 26 ' CB ' ? ? 1_555 ? 9 covale CYS A 32 ' SG ' ? ? 1_555 CYS A 4 ' SG ' ? ? 1_555 ? 10 covale CYS A 32 ' SG ' ? ? 1_555 CYS A 32 ' CB ' ? ? 1_555 ? 11 covale CYS A 40 ' SG ' ? ? 1_555 CYS A 3 ' SG ' ? ? 1_555 ? 12 covale CYS A 40 ' SG ' ? ? 1_555 CYS A 40 ' CB ' ? ? 1_555 ? 13 disulf CYS A ' 3' ? ? ? 1_555 CYS A ' 40' ? ? ? 1_555 ? 14 disulf CYS A ' 4' ? ? ? 1_555 CYS A ' 32' ? ? ? 1_555 ? 15 disulf CYS A ' 16' ? ? ? 1_555 CYS A ' 26' ? ? ? 1_555 ? loop_ _struct_title _struct_keywords 'CRAMBIN ' ? loop_ _struct_biol_id _struct_biol_special_details 1CRN ' PLANT SEED PROTEIN ' loop_ _entity_id _entity_type _entity_name_common _entity_name_systematic _entity_name_systematic_system _entity_source _entity_special_details ? ? ? ? ? ? ? loop_ _entity_poly_entity_id _entity_poly_type _entity_poly_formula_weight _entity_poly_non_s_chirality _entity_poly_non_s_linkage _entity_poly_non_s_monomer _entity_poly_type_details ? ? ? ? ? ? ? loop_ _atom_site_group_PDB _atom_site_type_symbol _atom_site_label_atom_id _atom_site_label_res_id _atom_site_label_asym_id _atom_site_label_seq_id _atom_site_label_alt_id _atom_site_Cartn_x _atom_site_Cartn_y _atom_site_Cartn_z _atom_site_occupancy _atom_site_B_iso_or_equiv _atom_site_footnote_id _atom_site_entity_id _atom_site_entity_seq_num ATOM N ' N ' THR A 1 ? 17.047 14.099 3.625 1.00 13.79 ? A 1 ATOM C ' CA ' THR A 1 ? 16.967 12.784 4.338 1.00 10.80 ? A 1 ATOM C ' C ' THR A 1 ? 15.685 12.755 5.133 1.00 9.19 ? A 1 ATOM O ' O ' THR A 1 ? 15.268 13.825 5.594 1.00 9.85 ? A 1 ATOM C ' CB ' THR A 1 ? 18.170 12.703 5.337 1.00 13.02 ? A 1 ATOM O ' OG1' THR A 1 ? 19.334 12.829 4.463 1.00 15.06 ? A 1 ATOM C ' CG2' THR A 1 ? 18.150 11.546 6.304 1.00 14.23 ? A 1 ATOM N ' N ' THR A 2 ? 15.115 11.555 5.265 1.00 7.81 ? A 2 ATOM C ' CA ' THR A 2 ? 13.856 11.469 6.066 1.00 8.31 ? A 2 ATOM C ' C ' THR A 2 ? 14.164 10.785 7.379 1.00 5.80 ? A 2 ATOM O ' O ' THR A 2 ? 14.993 9.862 7.443 1.00 6.94 ? A 2 ATOM C ' CB ' THR A 2 ? 12.732 10.711 5.261 1.00 10.32 ? A 2 ATOM O ' OG1' THR A 2 ? 13.308 9.439 4.926 1.00 12.81 ? A 2 ATOM C ' CG2' THR A 2 ? 12.484 11.442 3.895 1.00 11.90 ? A 2 ATOM N ' N ' CYS A 3 ? 13.488 11.241 8.417 1.00 5.24 ? A 3 ATOM C ' CA ' CYS A 3 ? 13.660 10.707 9.787 1.00 5.39 ? A 3 ATOM C ' C ' CYS A 3 ? 12.269 10.431 10.323 1.00 4.45 ? A 3 ATOM O ' O ' CYS A 3 ? 11.393 11.308 10.185 1.00 6.54 ? A 3 ATOM C ' CB ' CYS A 3 ? 14.368 11.748 10.691 1.00 5.99 ? A 3 ATOM S ' SG ' CYS A 3 ? 15.885 12.426 10.016 1.00 7.01 ? A 3 ATOM N ' N ' CYS A 4 ? 12.019 9.272 10.928 1.00 3.90 ? A 4 ATOM C ' CA ' CYS A 4 ? 10.646 8.991 11.408 1.00 4.24 ? A 4 ATOM C ' C ' CYS A 4 ? 10.654 8.793 12.919 1.00 3.72 ? A 4 ATOM O ' O ' CYS A 4 ? 11.659 8.296 13.491 1.00 5.30 ? A 4 ATOM C ' CB ' CYS A 4 ? 10.057 7.752 10.682 1.00 4.41 ? A 4 ATOM S ' SG ' CYS A 4 ? 9.837 8.018 8.904 1.00 4.72 ? A 4 ATOM N ' N ' PRO A 5 ? 9.561 9.108 13.563 1.00 3.96 ? A 5 ATOM C ' CA ' PRO A 5 ? 9.448 9.034 15.012 1.00 4.25 ? A 5 ATOM C ' C ' PRO A 5 ? 9.288 7.670 15.606 1.00 4.96 ? A 5 ATOM O ' O ' PRO A 5 ? 9.490 7.519 16.819 1.00 7.44 ? A 5 ATOM C ' CB ' PRO A 5 ? 8.230 9.957 15.345 1.00 5.11 ? A 5 ATOM C ' CG ' PRO A 5 ? 7.338 9.786 14.114 1.00 5.24 ? A 5 ATOM C ' CD ' PRO A 5 ? 8.366 9.804 12.958 1.00 5.20 ? A 5 ATOM N ' N ' SER A 6 ? 8.875 6.686 14.796 1.00 4.83 ? A 6 ATOM C ' CA ' SER A 6 ? 8.673 5.314 15.279 1.00 4.45 ? A 6 ATOM C ' C ' SER A 6 ? 8.753 4.376 14.083 1.00 4.99 ? A 6 ATOM O ' O ' SER A 6 ? 8.726 4.858 12.923 1.00 4.61 ? A 6 ATOM C ' CB ' SER A 6 ? 7.340 5.121 15.996 1.00 5.05 ? A 6 ATOM O ' OG ' SER A 6 ? 6.274 5.220 15.031 1.00 6.39 ? A 6 ATOM N ' N ' ILE A 7 ? 8.881 3.075 14.358 1.00 4.94 ? A 7 ATOM C ' CA ' ILE A 7 ? 8.912 2.083 13.258 1.00 6.33 ? A 7 ATOM C ' C ' ILE A 7 ? 7.581 2.090 12.506 1.00 5.32 ? A 7 ATOM O ' O ' ILE A 7 ? 7.670 2.031 11.245 1.00 6.85 ? A 7 ATOM C ' CB ' ILE A 7 ? 9.207 .677 13.924 1.00 8.43 ? A 7 ATOM C ' CG1' ILE A 7 ? 10.714 .702 14.312 1.00 9.78 ? A 7 ATOM C ' CG2' ILE A 7 ? 8.811 -.477 12.969 1.00 11.70 ? A 7 ATOM C ' CD1' ILE A 7 ? 11.185 -.516 15.142 1.00 9.92 ? A 7 ATOM N ' N ' VAL A 8 ? 6.458 2.162 13.159 1.00 5.02 ? A 8 ATOM C ' CA ' VAL A 8 ? 5.145 2.209 12.453 1.00 6.93 ? A 8 ATOM C ' C ' VAL A 8 ? 5.115 3.379 11.461 1.00 5.39 ? A 8 ATOM O ' O ' VAL A 8 ? 4.664 3.268 10.343 1.00 6.30 ? A 8 ATOM C ' CB ' VAL A 8 ? 3.995 2.354 13.478 1.00 9.64 ? A 8 ATOM C ' CG1' VAL A 8 ? 2.716 2.891 12.869 1.00 13.85 ? A 8 ATOM C ' CG2' VAL A 8 ? 3.758 1.032 14.208 1.00 11.97 ? A 8 ATOM N ' N ' ALA A 9 ? 5.606 4.546 11.941 1.00 3.73 ? A 9 ATOM C ' CA ' ALA A 9 ? 5.598 5.767 11.082 1.00 3.56 ? A 9 ATOM C ' C ' ALA A 9 ? 6.441 5.527 9.850 1.00 4.13 ? A 9 ATOM O ' O ' ALA A 9 ? 6.052 5.933 8.744 1.00 4.36 ? A 9 ATOM C ' CB ' ALA A 9 ? 6.022 6.977 11.891 1.00 4.80 ? A 9 ATOM N ' N ' ARG A 10 ? 7.647 4.909 10.005 1.00 3.73 ? A 10 ATOM C ' CA ' ARG A 10 ? 8.496 4.609 8.837 1.00 3.38 ? A 10 ATOM C ' C ' ARG A 10 ? 7.798 3.609 7.876 1.00 3.47 ? A 10 ATOM O ' O ' ARG A 10 ? 7.878 3.778 6.651 1.00 4.67 ? A 10 ATOM C ' CB ' ARG A 10 ? 9.847 4.020 9.305 1.00 3.95 ? A 10 ATOM C ' CG ' ARG A 10 ? 10.752 3.607 8.149 1.00 4.55 ? A 10 ATOM C ' CD ' ARG A 10 ? 11.226 4.699 7.244 1.00 5.89 ? A 10 ATOM N ' NE ' ARG A 10 ? 12.143 5.571 8.035 1.00 6.20 ? A 10 ATOM C ' CZ ' ARG A 10 ? 12.758 6.609 7.443 1.00 7.52 ? A 10 ATOM N ' NH1' ARG A 10 ? 12.539 6.932 6.158 1.00 10.68 ? A 10 ATOM N ' NH2' ARG A 10 ? 13.601 7.322 8.202 1.00 9.48 ? A 10 ATOM N ' N ' SER A 11 ? 7.186 2.582 8.445 1.00 5.19 ? A 11 ATOM C ' CA ' SER A 11 ? 6.500 1.584 7.565 1.00 4.60 ? A 11 ATOM C ' C ' SER A 11 ? 5.382 2.313 6.773 1.00 4.84 ? A 11 ATOM O ' O ' SER A 11 ? 5.213 2.016 5.557 1.00 5.84 ? A 11 ATOM C ' CB ' SER A 11 ? 5.908 .462 8.400 1.00 5.91 ? A 11 ATOM O ' OG ' SER A 11 ? 6.990 -.272 9.012 1.00 8.38 ? A 11 ATOM N ' N ' ASN A 12 ? 4.648 3.182 7.446 1.00 3.54 ? A 12 ATOM C ' CA ' ASN A 12 ? 3.545 3.935 6.751 1.00 4.57 ? A 12 ATOM C ' C ' ASN A 12 ? 4.107 4.851 5.691 1.00 4.14 ? A 12 ATOM O ' O ' ASN A 12 ? 3.536 5.001 4.617 1.00 5.52 ? A 12 ATOM C ' CB ' ASN A 12 ? 2.663 4.677 7.748 1.00 6.42 ? A 12 ATOM C ' CG ' ASN A 12 ? 1.802 3.735 8.610 1.00 8.25 ? A 12 ATOM O ' OD1' ASN A 12 ? 1.567 2.613 8.165 1.00 12.72 ? A 12 ATOM N ' ND2' ASN A 12 ? 1.394 4.252 9.767 1.00 9.92 ? A 12 ATOM N ' N ' PHE A 13 ? 5.259 5.498 6.005 1.00 3.43 ? A 13 ATOM C ' CA ' PHE A 13 ? 5.929 6.358 5.055 1.00 3.49 ? A 13 ATOM C ' C ' PHE A 13 ? 6.304 5.578 3.799 1.00 3.40 ? A 13 ATOM O ' O ' PHE A 13 ? 6.136 6.072 2.653 1.00 4.07 ? A 13 ATOM C ' CB ' PHE A 13 ? 7.183 6.994 5.754 1.00 5.48 ? A 13 ATOM C ' CG ' PHE A 13 ? 7.884 8.006 4.883 1.00 5.57 ? A 13 ATOM C ' CD1' PHE A 13 ? 8.906 7.586 4.027 1.00 6.99 ? A 13 ATOM C ' CD2' PHE A 13 ? 7.532 9.373 4.983 1.00 6.52 ? A 13 ATOM C ' CE1' PHE A 13 ? 9.560 8.539 3.194 1.00 8.20 ? A 13 ATOM C ' CE2' PHE A 13 ? 8.176 10.281 4.145 1.00 6.34 ? A 13 ATOM C ' CZ ' PHE A 13 ? 9.141 9.845 3.292 1.00 6.84 ? A 13 ATOM N ' N ' ASN A 14 ? 6.900 4.390 3.989 1.00 3.64 ? A 14 ATOM C ' CA ' ASN A 14 ? 7.331 3.607 2.791 1.00 4.31 ? A 14 ATOM C ' C ' ASN A 14 ? 6.116 3.210 1.915 1.00 3.98 ? A 14 ATOM O ' O ' ASN A 14 ? 6.240 3.144 .684 1.00 6.22 ? A 14 ATOM C ' CB ' ASN A 14 ? 8.145 2.404 3.240 1.00 5.81 ? A 14 ATOM C ' CG ' ASN A 14 ? 9.555 2.856 3.730 1.00 6.82 ? A 14 ATOM O ' OD1' ASN A 14 ? 10.013 3.895 3.323 1.00 9.43 ? A 14 ATOM N ' ND2' ASN A 14 ? 10.120 1.956 4.539 1.00 8.21 ? A 14 ATOM N ' N ' VAL A 15 ? 4.993 2.927 2.571 1.00 3.76 ? A 15 ATOM C ' CA ' VAL A 15 ? 3.782 2.599 1.742 1.00 3.98 ? A 15 ATOM C ' C ' VAL A 15 ? 3.296 3.871 1.004 1.00 3.80 ? A 15 ATOM O ' O ' VAL A 15 ? 2.947 3.817 -.189 1.00 4.85 ? A 15 ATOM C ' CB ' VAL A 15 ? 2.698 1.953 2.608 1.00 4.71 ? A 15 ATOM C ' CG1' VAL A 15 ? 1.384 1.826 1.806 1.00 6.67 ? A 15 ATOM C ' CG2' VAL A 15 ? 3.174 .533 3.005 1.00 6.26 ? A 15 ATOM N ' N ' CYS A 16 ? 3.321 4.987 1.720 1.00 3.79 ? A 16 ATOM C ' CA ' CYS A 16 ? 2.890 6.285 1.126 1.00 3.54 ? A 16 ATOM C ' C ' CYS A 16 ? 3.687 6.597 -.111 1.00 3.48 ? A 16 ATOM O ' O ' CYS A 16 ? 3.200 7.147 -1.103 1.00 4.63 ? A 16 ATOM C ' CB ' CYS A 16 ? 3.039 7.369 2.240 1.00 4.58 ? A 16 ATOM S ' SG ' CYS A 16 ? 2.559 9.014 1.649 1.00 5.66 ? A 16 ATOM N ' N ' ARG A 17 ? 4.997 6.227 -.100 1.00 3.99 ? A 17 ATOM C ' CA ' ARG A 17 ? 5.895 6.489 -1.213 1.00 3.83 ? A 17 ATOM C ' C ' ARG A 17 ? 5.738 5.560 -2.409 1.00 3.79 ? A 17 ATOM O ' O ' ARG A 17 ? 6.228 5.901 -3.507 1.00 5.39 ? A 17 ATOM C ' CB ' ARG A 17 ? 7.370 6.507 -.731 1.00 4.11 ? A 17 ATOM C ' CG ' ARG A 17 ? 7.717 7.687 .206 1.00 4.69 ? A 17 ATOM C ' CD ' ARG A 17 ? 7.949 8.947 -.615 1.00 5.10 ? A 17 ATOM N ' NE ' ARG A 17 ? 9.212 8.856 -1.337 1.00 4.71 ? A 17 ATOM C ' CZ ' ARG A 17 ? 9.537 9.533 -2.431 1.00 5.28 ? A 17 ATOM N ' NH1' ARG A 17 ? 8.659 10.350 -3.032 1.00 6.67 ? A 17 ATOM N ' NH2' ARG A 17 ? 10.793 9.491 -2.899 1.00 6.41 ? A 17 ATOM N ' N ' LEU A 18 ? 5.051 4.411 -2.204 1.00 4.70 ? A 18 ATOM C ' CA ' LEU A 18 ? 4.933 3.431 -3.326 1.00 5.46 ? A 18 ATOM C ' C ' LEU A 18 ? 4.397 4.014 -4.620 1.00 5.13 ? A 18 ATOM O ' O ' LEU A 18 ? 4.988 3.755 -5.687 1.00 5.55 ? A 18 ATOM C ' CB ' LEU A 18 ? 4.196 2.184 -2.863 1.00 6.47 ? A 18 ATOM C ' CG ' LEU A 18 ? 4.960 1.178 -1.991 1.00 7.43 ? A 18 ATOM C ' CD1' LEU A 18 ? 3.907 .097 -1.634 1.00 8.70 ? A 18 ATOM C ' CD2' LEU A 18 ? 6.129 .606 -2.768 1.00 9.39 ? A 18 ATOM N ' N ' PRO A 19 ? 3.329 4.795 -4.543 1.00 4.28 ? A 19 ATOM C ' CA ' PRO A 19 ? 2.792 5.376 -5.797 1.00 5.38 ? A 19 ATOM C ' C ' PRO A 19 ? 3.573 6.540 -6.322 1.00 6.30 ? A 19 ATOM O ' O ' PRO A 19 ? 3.260 7.045 -7.422 1.00 9.62 ? A 19 ATOM C ' CB ' PRO A 19 ? 1.358 5.766 -5.472 1.00 5.87 ? A 19 ATOM C ' CG ' PRO A 19 ? 1.223 5.694 -3.993 1.00 6.47 ? A 19 ATOM C ' CD ' PRO A 19 ? 2.421 4.941 -3.408 1.00 6.45 ? A 19 ATOM N ' N ' GLY A 20 ? 4.565 7.047 -5.559 1.00 4.94 ? A 20 ATOM C ' CA ' GLY A 20 ? 5.366 8.191 -6.018 1.00 5.39 ? A 20 ATOM C ' C ' GLY A 20 ? 5.007 9.481 -5.280 1.00 5.03 ? A 20 ATOM O ' O ' GLY A 20 ? 5.535 10.510 -5.730 1.00 7.34 ? A 20 ATOM N ' N ' THR A 21 ? 4.181 9.438 -4.262 1.00 4.10 ? A 21 ATOM C ' CA ' THR A 21 ? 3.767 10.609 -3.513 1.00 3.94 ? A 21 ATOM C ' C ' THR A 21 ? 5.017 11.397 -3.042 1.00 3.96 ? A 21 ATOM O ' O ' THR A 21 ? 5.947 10.757 -2.523 1.00 5.82 ? A 21 ATOM C ' CB ' THR A 21 ? 2.992 10.188 -2.225 1.00 4.13 ? A 21 ATOM O ' OG1' THR A 21 ? 2.051 9.144 -2.623 1.00 5.45 ? A 21 ATOM C ' CG2' THR A 21 ? 2.260 11.349 -1.551 1.00 5.41 ? A 21 ATOM N ' N ' PRO A 22 ? 4.971 12.703 -3.176 1.00 5.04 ? A 22 ATOM C ' CA ' PRO A 22 ? 6.143 13.513 -2.696 1.00 4.69 ? A 22 ATOM C ' C ' PRO A 22 ? 6.400 13.233 -1.225 1.00 4.19 ? A 22 ATOM O ' O ' PRO A 22 ? 5.485 13.061 -.382 1.00 4.47 ? A 22 ATOM C ' CB ' PRO A 22 ? 5.703 14.969 -2.920 1.00 7.12 ? A 22 ATOM C ' CG ' PRO A 22 ? 4.676 14.893 -3.996 1.00 7.03 ? A 22 ATOM C ' CD ' PRO A 22 ? 3.964 13.567 -3.811 1.00 4.90 ? A 22 ATOM N ' N ' GLU A 23 ? 7.728 13.297 -.921 1.00 5.16 ? A 23 ATOM C ' CA ' GLU A 23 ? 8.114 13.103 .500 1.00 5.31 ? A 23 ATOM C ' C ' GLU A 23 ? 7.427 14.073 1.410 1.00 4.11 ? A 23 ATOM O ' O ' GLU A 23 ? 7.036 13.682 2.540 1.00 5.11 ? A 23 ATOM C ' CB ' GLU A 23 ? 9.648 13.285 .660 1.00 6.16 ? A 23 ATOM C ' CG ' GLU A 23 ? 10.440 12.093 .063 1.00 7.48 ? A 23 ATOM C ' CD ' GLU A 23 ? 11.941 12.170 .391 1.00 9.40 ? A 23 ATOM O ' OE1' GLU A 23 ? 12.416 13.225 .681 1.00 10.40 ? A 23 ATOM O ' OE2' GLU A 23 ? 12.539 11.070 .292 1.00 13.32 ? A 23 ATOM N ' N ' ALA A 24 ? 7.212 15.334 .966 1.00 4.56 ? A 24 ATOM C ' CA ' ALA A 24 ? 6.614 16.317 1.913 1.00 4.49 ? A 24 ATOM C ' C ' ALA A 24 ? 5.212 15.936 2.350 1.00 4.10 ? A 24 ATOM O ' O ' ALA A 24 ? 4.782 16.166 3.495 1.00 5.64 ? A 24 ATOM C ' CB ' ALA A 24 ? 6.605 17.695 1.246 1.00 5.80 ? A 24 ATOM N ' N ' ILE A 25 ? 4.445 15.318 1.405 1.00 4.37 ? A 25 ATOM C ' CA ' ILE A 25 ? 3.074 14.894 1.756 1.00 5.44 ? A 25 ATOM C ' C ' ILE A 25 ? 3.085 13.643 2.645 1.00 4.32 ? A 25 ATOM O ' O ' ILE A 25 ? 2.315 13.523 3.578 1.00 4.72 ? A 25 ATOM C ' CB ' ILE A 25 ? 2.204 14.637 .462 1.00 6.42 ? A 25 ATOM C ' CG1' ILE A 25 ? 1.815 16.048 -.129 1.00 7.50 ? A 25 ATOM C ' CG2' ILE A 25 ? .903 13.864 .811 1.00 7.65 ? A 25 ATOM C ' CD1' ILE A 25 ? .756 16.761 .757 1.00 7.80 ? A 25 ATOM N ' N ' CYS A 26 ? 4.032 12.764 2.313 1.00 3.92 ? A 26 ATOM C ' CA ' CYS A 26 ? 4.180 11.549 3.187 1.00 4.37 ? A 26 ATOM C ' C ' CYS A 26 ? 4.632 11.944 4.596 1.00 3.95 ? A 26 ATOM O ' O ' CYS A 26 ? 4.227 11.252 5.547 1.00 4.74 ? A 26 ATOM C ' CB ' CYS A 26 ? 5.038 10.518 2.539 1.00 4.63 ? A 26 ATOM S ' SG ' CYS A 26 ? 4.349 9.794 1.022 1.00 5.61 ? A 26 ATOM N ' N ' ALA A 27 ? 5.408 13.012 4.694 1.00 3.89 ? A 27 ATOM C ' CA ' ALA A 27 ? 5.879 13.502 6.026 1.00 4.43 ? A 27 ATOM C ' C ' ALA A 27 ? 4.696 13.908 6.882 1.00 4.26 ? A 27 ATOM O ' O ' ALA A 27 ? 4.528 13.422 8.025 1.00 5.44 ? A 27 ATOM C ' CB ' ALA A 27 ? 6.880 14.615 5.830 1.00 5.36 ? A 27 ATOM N ' N ' THR A 28 ? 3.827 14.802 6.358 1.00 4.53 ? A 28 ATOM C ' CA ' THR A 28 ? 2.691 15.221 7.194 1.00 5.08 ? A 28 ATOM C ' C ' THR A 28 ? 1.672 14.132 7.434 1.00 4.62 ? A 28 ATOM O ' O ' THR A 28 ? .947 14.112 8.468 1.00 7.80 ? A 28 ATOM C ' CB ' THR A 28 ? 1.986 16.520 6.614 1.00 6.03 ? A 28 ATOM O ' OG1' THR A 28 ? 1.664 16.221 5.230 1.00 7.19 ? A 28 ATOM C ' CG2' THR A 28 ? 2.914 17.739 6.700 1.00 7.34 ? A 28 ATOM N ' N ' TYR A 29 ? 1.621 13.190 6.511 1.00 5.01 ? A 29 ATOM C ' CA ' TYR A 29 ? .715 12.045 6.657 1.00 6.60 ? A 29 ATOM C ' C ' TYR A 29 ? 1.125 11.125 7.815 1.00 4.92 ? A 29 ATOM O ' O ' TYR A 29 ? .286 10.632 8.545 1.00 7.13 ? A 29 ATOM C ' CB ' TYR A 29 ? .755 11.229 5.322 1.00 9.66 ? A 29 ATOM C ' CG ' TYR A 29 ? -.203 10.044 5.354 1.00 11.56 ? A 29 ATOM C ' CD1' TYR A 29 ? -1.547 10.337 5.645 1.00 12.85 ? A 29 ATOM C ' CD2' TYR A 29 ? .193 8.750 5.100 1.00 14.44 ? A 29 ATOM C ' CE1' TYR A 29 ? -2.496 9.329 5.673 1.00 16.61 ? A 29 ATOM C ' CE2' TYR A 29 ? -.801 7.705 5.156 1.00 17.11 ? A 29 ATOM C ' CZ ' TYR A 29 ? -2.079 8.031 5.430 1.00 19.99 ? A 29 ATOM O ' OH ' TYR A 29 ? -3.097 7.057 5.458 1.00 28.98 ? A 29 ATOM N ' N ' THR A 30 ? 2.470 10.984 7.995 1.00 5.31 ? A 30 ATOM C ' CA ' THR A 30 ? 2.986 9.994 8.950 1.00 5.70 ? A 30 ATOM C ' C ' THR A 30 ? 3.609 10.505 10.230 1.00 6.28 ? A 30 ATOM O ' O ' THR A 30 ? 3.766 9.715 11.186 1.00 8.77 ? A 30 ATOM C ' CB ' THR A 30 ? 4.076 9.103 8.225 1.00 6.55 ? A 30 ATOM O ' OG1' THR A 30 ? 5.125 10.027 7.824 1.00 6.57 ? A 30 ATOM C ' CG2' THR A 30 ? 3.493 8.324 7.035 1.00 7.29 ? A 30 ATOM N ' N ' GLY A 31 ? 3.984 11.764 10.241 1.00 4.99 ? A 31 ATOM C ' CA ' GLY A 31 ? 4.769 12.336 11.360 1.00 5.50 ? A 31 ATOM C ' C ' GLY A 31 ? 6.255 12.243 11.106 1.00 4.19 ? A 31 ATOM O ' O ' GLY A 31 ? 7.037 12.750 11.954 1.00 6.12 ? A 31 ATOM N ' N ' CYS A 32 ? 6.710 11.631 9.992 1.00 4.30 ? A 32 ATOM C ' CA ' CYS A 32 ? 8.140 11.694 9.635 1.00 4.89 ? A 32 ATOM C ' C ' CYS A 32 ? 8.500 13.141 9.206 1.00 5.50 ? A 32 ATOM O ' O ' CYS A 32 ? 7.581 13.949 8.944 1.00 5.82 ? A 32 ATOM C ' CB ' CYS A 32 ? 8.504 10.686 8.530 1.00 4.66 ? A 32 ATOM S ' SG ' CYS A 32 ? 8.048 8.987 8.881 1.00 5.33 ? A 32 ATOM N ' N ' ILE A 33 ? 9.793 13.410 9.173 1.00 6.02 ? A 33 ATOM C ' CA ' ILE A 33 ? 10.280 14.760 8.823 1.00 5.24 ? A 33 ATOM C ' C ' ILE A 33 ? 11.346 14.658 7.743 1.00 5.16 ? A 33 ATOM O ' O ' ILE A 33 ? 11.971 13.583 7.552 1.00 7.19 ? A 33 ATOM C ' CB ' ILE A 33 ? 10.790 15.535 10.085 1.00 5.49 ? A 33 ATOM C ' CG1' ILE A 33 ? 12.059 14.803 10.671 1.00 6.85 ? A 33 ATOM C ' CG2' ILE A 33 ? 9.684 15.686 11.138 1.00 6.45 ? A 33 ATOM C ' CD1' ILE A 33 ? 12.733 15.676 11.781 1.00 8.94 ? A 33 ATOM N ' N ' ILE A 34 ? 11.490 15.773 7.038 1.00 5.52 ? A 34 ATOM C ' CA ' ILE A 34 ? 12.552 15.877 6.036 1.00 6.82 ? A 34 ATOM C ' C ' ILE A 34 ? 13.590 16.917 6.560 1.00 6.92 ? A 34 ATOM O ' O ' ILE A 34 ? 13.168 18.006 6.945 1.00 9.22 ? A 34 ATOM C ' CB ' ILE A 34 ? 11.987 16.360 4.681 1.00 8.11 ? A 34 ATOM C ' CG1' ILE A 34 ? 10.914 15.338 4.163 1.00 9.59 ? A 34 ATOM C ' CG2' ILE A 34 ? 13.131 16.517 3.629 1.00 9.73 ? A 34 ATOM C ' CD1' ILE A 34 ? 10.151 16.024 2.938 1.00 13.41 ? A 34 ATOM N ' N ' ILE A 35 ? 14.856 16.493 6.536 1.00 7.06 ? A 35 ATOM C ' CA ' ILE A 35 ? 15.930 17.454 6.941 1.00 7.52 ? A 35 ATOM C ' C ' ILE A 35 ? 16.913 17.550 5.819 1.00 6.63 ? A 35 ATOM O ' O ' ILE A 35 ? 17.097 16.660 4.970 1.00 7.90 ? A 35 ATOM C ' CB ' ILE A 35 ? 16.622 16.995 8.285 1.00 8.07 ? A 35 ATOM C ' CG1' ILE A 35 ? 17.360 15.651 8.067 1.00 9.41 ? A 35 ATOM C ' CG2' ILE A 35 ? 15.592 16.974 9.434 1.00 9.46 ? A 35 ATOM C ' CD1' ILE A 35 ? 18.298 15.206 9.219 1.00 9.85 ? A 35 ATOM N ' N ' PRO A 36 ? 17.664 18.669 5.806 1.00 8.07 ? A 36 ATOM C ' CA ' PRO A 36 ? 18.635 18.861 4.738 1.00 8.78 ? A 36 ATOM C ' C ' PRO A 36 ? 19.925 18.042 4.949 1.00 8.31 ? A 36 ATOM O ' O ' PRO A 36 ? 20.593 17.742 3.945 1.00 9.09 ? A 36 ATOM C ' CB ' PRO A 36 ? 18.945 20.364 4.783 1.00 9.67 ? A 36 ATOM C ' CG ' PRO A 36 ? 18.238 20.937 5.908 1.00 10.15 ? A 36 ATOM C ' CD ' PRO A 36 ? 17.371 19.900 6.596 1.00 9.53 ? A 36 ATOM N ' N ' GLY A 37 ? 20.172 17.730 6.217 1.00 8.48 ? A 37 ATOM C ' CA ' GLY A 37 ? 21.452 16.969 6.513 1.00 9.20 ? A 37 ATOM C ' C ' GLY A 37 ? 21.143 15.478 6.427 1.00 10.41 ? A 37 ATOM O ' O ' GLY A 37 ? 20.138 15.023 5.878 1.00 12.06 ? A 37 ATOM N ' N ' ALA A 38 ? 22.055 14.701 7.032 1.00 9.24 ? A 38 ATOM C ' CA ' ALA A 38 ? 22.019 13.242 7.020 1.00 9.24 ? A 38 ATOM C ' C ' ALA A 38 ? 21.944 12.628 8.396 1.00 9.60 ? A 38 ATOM O ' O ' ALA A 38 ? 21.869 11.387 8.435 1.00 13.65 ? A 38 ATOM C ' CB ' ALA A 38 ? 23.246 12.697 6.275 1.00 10.43 ? A 38 ATOM N ' N ' THR A 39 ? 21.894 13.435 9.436 1.00 8.70 ? A 39 ATOM C ' CA ' THR A 39 ? 21.936 12.911 10.809 1.00 9.46 ? A 39 ATOM C ' C ' THR A 39 ? 20.615 13.191 11.521 1.00 8.32 ? A 39 ATOM O ' O ' THR A 39 ? 20.357 14.317 11.948 1.00 9.89 ? A 39 ATOM C ' CB ' THR A 39 ? 23.131 13.601 11.593 1.00 10.72 ? A 39 ATOM O ' OG1' THR A 39 ? 24.284 13.401 10.709 1.00 11.66 ? A 39 ATOM C ' CG2' THR A 39 ? 23.340 12.935 12.962 1.00 11.81 ? A 39 ATOM N ' N ' CYS A 40 ? 19.827 12.110 11.642 1.00 7.64 ? A 40 ATOM C ' CA ' CYS A 40 ? 18.504 12.312 12.298 1.00 8.05 ? A 40 ATOM C ' C ' CYS A 40 ? 18.684 12.451 13.784 1.00 7.63 ? A 40 ATOM O ' O ' CYS A 40 ? 19.533 11.718 14.362 1.00 9.64 ? A 40 ATOM C ' CB ' CYS A 40 ? 17.582 11.117 11.996 1.00 7.80 ? A 40 ATOM S ' SG ' CYS A 40 ? 17.199 10.929 10.237 1.00 7.30 ? A 40 ATOM N ' N ' PRO A 41 ? 17.880 13.266 14.426 1.00 8.00 ? A 41 ATOM C ' CA ' PRO A 41 ? 17.924 13.421 15.877 1.00 8.96 ? A 41 ATOM C ' C ' PRO A 41 ? 17.392 12.206 16.594 1.00 9.06 ? A 41 ATOM O ' O ' PRO A 41 ? 16.652 11.368 16.033 1.00 8.82 ? A 41 ATOM C ' CB ' PRO A 41 ? 17.076 14.658 16.145 1.00 10.39 ? A 41 ATOM C ' CG ' PRO A 41 ? 16.098 14.689 14.997 1.00 10.99 ? A 41 ATOM C ' CD ' PRO A 41 ? 16.859 14.150 13.779 1.00 10.49 ? A 41 ATOM N ' N ' GLY A 42 ? 17.728 12.124 17.884 1.00 7.55 ? A 42 ATOM C ' CA ' GLY A 42 ? 17.334 10.956 18.691 1.00 8.00 ? A 42 ATOM C ' C ' GLY A 42 ? 15.875 10.688 18.871 1.00 7.22 ? A 42 ATOM O ' O ' GLY A 42 ? 15.434 9.550 19.166 1.00 8.41 ? A 42 ATOM N ' N ' ASP A 43 ? 15.036 11.747 18.715 1.00 5.54 ? A 43 ATOM C ' CA ' ASP A 43 ? 13.564 11.573 18.836 1.00 5.85 ? A 43 ATOM C ' C ' ASP A 43 ? 12.936 11.227 17.470 1.00 5.87 ? A 43 ATOM O ' O ' ASP A 43 ? 11.720 11.040 17.428 1.00 7.29 ? A 43 ATOM C ' CB ' ASP A 43 ? 12.933 12.737 19.580 1.00 6.72 ? A 43 ATOM C ' CG ' ASP A 43 ? 13.140 14.094 18.958 1.00 8.59 ? A 43 ATOM O ' OD1' ASP A 43 ? 14.109 14.303 18.212 1.00 9.59 ? A 43 ATOM O ' OD2' ASP A 43 ? 12.267 14.963 19.265 1.00 11.45 ? A 43 ATOM N ' N ' TYR A 44 ? 13.725 11.174 16.425 1.00 5.22 ? A 44 ATOM C ' CA ' TYR A 44 ? 13.257 10.745 15.081 1.00 5.56 ? A 44 ATOM C ' C ' TYR A 44 ? 14.275 9.687 14.612 1.00 4.61 ? A 44 ATOM O ' O ' TYR A 44 ? 14.930 9.862 13.568 1.00 6.04 ? A 44 ATOM C ' CB ' TYR A 44 ? 13.200 11.914 14.071 1.00 5.41 ? A 44 ATOM C ' CG ' TYR A 44 ? 12.000 12.819 14.399 1.00 5.34 ? A 44 ATOM C ' CD1' TYR A 44 ? 12.119 13.853 15.332 1.00 6.59 ? A 44 ATOM C ' CD2' TYR A 44 ? 10.775 12.617 13.762 1.00 5.94 ? A 44 ATOM C ' CE1' TYR A 44 ? 11.045 14.675 15.610 1.00 5.97 ? A 44 ATOM C ' CE2' TYR A 44 ? 9.676 13.433 14.048 1.00 5.17 ? A 44 ATOM C ' CZ ' TYR A 44 ? 9.802 14.456 14.996 1.00 5.96 ? A 44 ATOM O ' OH ' TYR A 44 ? 8.740 15.265 15.269 1.00 8.60 ? A 44 ATOM N ' N ' ALA A 45 ? 14.342 8.640 15.422 1.00 4.76 ? A 45 ATOM C ' CA ' ALA A 45 ? 15.445 7.667 15.246 1.00 5.89 ? A 45 ATOM C ' C ' ALA A 45 ? 15.171 6.533 14.280 1.00 6.67 ? A 45 ATOM O ' O ' ALA A 45 ? 16.093 5.705 14.039 1.00 7.56 ? A 45 ATOM C ' CB ' ALA A 45 ? 15.680 7.099 16.682 1.00 6.82 ? A 45 ATOM N ' N ' ASN A 46 ? 13.966 6.502 13.739 1.00 5.80 ? A 46 ATOM C ' CA ' ASN A 46 ? 13.512 5.395 12.878 1.00 6.15 ? A 46 ATOM C ' C ' ASN A 46 ? 13.311 5.853 11.455 1.00 6.61 ? A 46 ATOM O ' O ' ASN A 46 ? 13.733 6.929 11.026 1.00 7.18 ? A 46 ATOM C ' CB ' ASN A 46 ? 12.266 4.769 13.501 1.00 7.27 ? A 46 ATOM C ' CG ' ASN A 46 ? 12.538 4.304 14.922 1.00 7.98 ? A 46 ATOM O ' OD1' ASN A 46 ? 11.982 4.849 15.886 1.00 11.00 ? A 46 ATOM N ' ND2' ASN A 46 ? 13.407 3.298 15.015 1.00 10.32 ? A 46 ATOM O ' OXT' ASN A 46 ? 12.703 4.973 10.746 1.00 7.86 ? A 46