################################################### # # # Converted from PDB format to CIF format by # # pdb2cif version 2.3.7 07 Mar 1999 # # by # # P.E. Bourne, H.J. Bernstein and F.C. Bernstein # # # # http://www.bernstein-plus-sons.com/software # # /pdb2cif # # *** See the remarks at the end of this *** # # *** file for information on conversion *** # # *** of this entry and on the program *** # # *** pdb2cif *** # # Please report problems to: # # pdb2cif@bernstein-plus-sons.com # ################################################### data_1CTJ _entry.id 1CTJ ################## # # # STRUCT # # # ################## loop_ _struct.entry_id _struct.title 1CTJ ; CRYSTAL STRUCTURE OF CYTOCHROME C6 Compound:: MOL_ID: 1; MOLECULE: CYTOCHROME C6; CHAIN: NULL Source:: MOL_ID: 1; ORGANISM_SCIENTIFIC: MONORAPHIDIUM BRAUNII ; _exptl.entry_id 1CTJ _exptl.method 'single-crystal x-ray diffraction' #################### # # # AUDIT_AUTHOR # # # #################### loop_ _audit_author.name 'Sheldrick, G.M.' 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_id_ASTM _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_title _citation.book_publisher _citation.book_id_ISBN _citation.details primary yes ; AB INITIO DETERMINATION OF THE CRYSTAL STRUCTURE O CYTOCHROME C6; COMPARISON WITH PLASTOCYANIN ; ? 'TO BE PUBLISHED ' ? ? ? ? ' ' ' ' 0353 ? ? ? ? loop_ _citation_author.citation_id _citation_author.name primary 'Frazao, C.' primary 'Soares, C.M.' primary 'Carrondo, M.A.' primary 'Pohl, E.' primary 'Dauter, Z.' primary 'Wilson, K.S.' primary 'Hervas, M.' primary 'Navarro, J.A.' primary 'De La Rosa, M.A.' primary 'Sheldrick, G.M.' _reflns.entry_id 1CTJ _reflns.d_resolution_high 1.1 loop_ _database_PDB_remark.id _database_PDB_remark.text 3 ; REFINEMENT. PROGRAM : SHELXL-96 AUTHORS : G.M.SHELDRICK DATA USED IN REFINEMENT. RESOLUTION RANGE HIGH (ANGSTROMS) : 1.10 RESOLUTION RANGE LOW (ANGSTROMS) : 25.0 DATA CUTOFF (SIGMA(F)) : 0.0 COMPLETENESS FOR RANGE (%) : 97.9 CROSS-VALIDATION METHOD : FREE R FREE R VALUE TEST SET SELECTION : EVERY 10TH REFLECTION FIT TO DATA USED IN REFINEMENT (NO CUTOFF). R VALUE (WORKING + TEST SET, NO CUTOFF) : 0.1397 R VALUE (WORKING SET, NO CUTOFF) : 0.1377 FREE R VALUE (NO CUTOFF) : 0.1883 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 10.0 FREE R VALUE TEST SET COUNT (NO CUTOFF) : 3265 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 32653 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). R VALUE (WORKING + TEST SET, F>4SIG(F)) : 0.1198 R VALUE (WORKING SET, F>4SIG(F)) : 0.1179 FREE R VALUE (F>4SIG(F)) : 0.1669 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : 9.9 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : 2428 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : 24566 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. PROTEIN ATOMS : 724 NUCLEIC ACID ATOMS : 0 HETEROGEN ATOMS : 43 SOLVENT ATOMS : 151 MODEL REFINEMENT. OCCUPANCY SUM OF NON-HYDROGEN ATOMS : 822.83 OCCUPANCY SUM OF HYDROGEN ATOMS : 642.00 NUMBER OF DISCRETELY DISORDERED RESIDUES : 12 NUMBER OF LEAST-SQUARES PARAMETERS : 8268 NUMBER OF RESTRAINTS : 10326 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. BOND LENGTHS (A) : 0.013 ANGLE DISTANCES (A) : 0.033 SIMILAR DISTANCES (NO TARGET VALUES) (A) : 0.014 DISTANCES FROM RESTRAINT PLANES (A) : 0.016 ZERO CHIRAL VOLUMES (A**3) : 0.148 NON-ZERO CHIRAL VOLUMES (A**3) : 0.130 ANTI-BUMPING DISTANCE RESTRAINTS (A) : 0.010 RIGID-BOND ADP COMPONENTS (A**2) : 0.005 SIMILAR ADP COMPONENTS (A**2) : 0.043 APPROXIMATELY ISOTROPIC ADPS (A**2) : 0.108 BULK SOLVENT MODELING. METHOD USED: MOEWS & KRETSINGER, J.MOL.BIOL. V. 91 (1973) 201-228. STEREOCHEMISTRY TARGET VALUES : ENGH AND HUBER SPECIAL CASE: NULL OTHER REFINEMENT REMARKS: ANISOTROPIC REFINEMENT REDUCED FREE R (NO CUTOFF) BY 0.077. CHEMICALLY EQUIVALENT BONDS AND ANGLE DISTANCES IN HEME RESTRAINED TO BE EQUAL WITHOUT TARGET VALUES. NO GEOMETRIC OR ADP RESTRAINTS APPLIED TO IRON ATOM. ; 4 ; 1CTJ COMPLIES WITH FORMAT V. 2.0, 16-FEB-1996 ; 6 ; THE HEME CAB IS COVALENTLY BONDED TO SG CYS 15 AND THE HEME CAC IS COVALENTLY BONDED TO SG CYS 18. THE IRON ATOM IS COORDINATED BY NE2 HIS 19 AND SD MET 61. ; 200 ; EXPERIMENTAL DETAILS EXPERIMENT TYPE : X-RAY DIFFRACTION DATE OF DATA COLLECTION : MAY-1993, JUL-1994 TEMPERATURE (KELVIN) : 293 PH : 7.5 NUMBER OF CRYSTALS USED : 3 SYNCHROTRON (Y/N) : Y RADIATION SOURCE : EMBL/DESY BEAMLINE : X11 AND BW7B X-RAY GENERATOR MODEL : NULL MONOCHROMATIC OR LAUE (M/L) : M WAVELENGTH OR RANGE (A) : 0.80, 0.87 MONOCHROMATOR : GE SINGLE CRYSTAL OPTICS : NULL DETECTOR TYPE : IMAGE PLATE DETECTOR MANUFACTURER : MARRESEARCH INTENSITY-INTEGRATION SOFTWARE : DENZO DATA SCALING SOFTWARE : SCALEPACK NUMBER OF UNIQUE REFLECTIONS : 32653 RESOLUTION RANGE HIGH (A) : 1.10 RESOLUTION RANGE LOW (A) : 25.0 REJECTION CRITERIA (SIGMA(I)) : 0.0 OVERALL. COMPLETENESS FOR RANGE (%) : 97.9 DATA REDUNDANCY : 8.4 R MERGE (I) : 0.058 R SYM (I) : NULL FOR THE DATA SET : 12.1 IN THE HIGHEST RESOLUTION SHELL. HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.10 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.20 COMPLETENESS FOR SHELL (%) : 93.5 DATA REDUNDANCY IN SHELL : 3.6 R MERGE FOR SHELL (I) : 0.520 R SYM FOR SHELL (I) : NULL FOR SHELL : 2.4 METHOD USED TO DETERMINE THE STRUCTURE: AB INITIO SOFTWARE USED: SHELX STARTING MODEL FOR MOLECULAR REPLACEMENT: NONE REMARK: NULL ; 290 ; CRYSTALLOGRAPHIC SYMMETRY SYMMETRY OPERATORS FOR SPACE GROUP: R 3 SYMOP SYMMETRY NNNMMM OPERATOR 1555 X,Y,Z 2555 Z,X,Y 3555 Y,Z,X WHERE NNN -> OPERATOR NUMBER MMM -> TRANSLATION VECTOR CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY RELATED MOLECULES. SMTRY1 1 1.000000 0.000000 0.000000 0.00000 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 SMTRY1 2 0.169343 0.142722 0.975177 0.00000 SMTRY2 2 0.985536 -0.024531 -0.167546 0.00000 SMTRY3 2 0.000000 0.989473 -0.144812 0.00000 SMTRY1 3 0.169334 0.985580 0.000010 0.00000 SMTRY2 3 0.142717 -0.024523 0.989445 0.00000 SMTRY3 3 0.975162 -0.167560 -0.144812 0.00000 REMARK: NULL ; 375 ; SPECIAL POSITION HOH 301 LIES ON A SPECIAL POSITION. ; 850 ; CORRECTION BEFORE RELEASE ORIGINAL DEPOSITION REVISED PRIOR TO RELEASE DATE REVISED: 05-MAR-1996 TRACKING NUMBER: T6869 ; _cell.entry_id 1CTJ _cell.length_a 40.430 _cell.length_b 40.430 _cell.length_c 40.430 _cell.angle_alpha 80.25 _cell.angle_beta 80.25 _cell.angle_gamma 80.25 _cell.volume 67343.1 _cell.details ? _cell.Z_PDB 3 _symmetry.entry_id 1CTJ _symmetry.space_group_name_H-M 'R 3 ' #################### # # # AUDIT # # # #################### _audit.revision_id 1CTJ _audit.creation_date 1995-08-08 _audit.update_record ; 1999-03-07 Converted to mmCIF format by pdb2cif.pl 2.3.7 ; ############################# # # # STRUCT_KEYWORDS # # # ############################# loop_ _struct_keywords.entry_id _struct_keywords.text 1CTJ 'CYTOCHROME' 1CTJ 'ELECTRON TRANSPORT' 1CTJ 'HEME' ########################## # # # ENTITY_POLY_SEQ # # # ########################## loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 GLU 1 2 ALA 1 3 ASP 1 4 LEU 1 5 ALA 1 6 LEU 1 7 GLY 1 8 LYS 1 9 ALA 1 10 VAL 1 11 PHE 1 12 ASP 1 13 GLY 1 14 ASN 1 15 CYS 1 16 ALA 1 17 ALA 1 18 CYS 1 19 HIS 1 20 ALA 1 21 GLY 1 22 GLY 1 23 GLY 1 24 ASN 1 25 ASN 1 26 VAL 1 27 ILE 1 28 PRO 1 29 ASP 1 30 HIS 1 31 THR 1 32 LEU 1 33 GLN 1 34 LYS 1 35 ALA 1 36 ALA 1 37 ILE 1 38 GLU 1 39 GLN 1 40 PHE 1 41 LEU 1 42 ASP 1 43 GLY 1 44 GLY 1 45 PHE 1 46 ASN 1 47 ILE 1 48 GLU 1 49 ALA 1 50 ILE 1 51 VAL 1 52 TYR 1 53 GLN 1 54 ILE 1 55 GLU 1 56 ASN 1 57 GLY 1 58 LYS 1 59 GLY 1 60 ALA 1 61 MET 1 62 PRO 1 63 ALA 1 64 TRP 1 65 ASP 1 66 GLY 1 67 ARG 1 68 LEU 1 69 ASP 1 70 GLU 1 71 ASP 1 72 GLU 1 73 ILE 1 74 ALA 1 75 GLY 1 76 VAL 1 77 ALA 1 78 ALA 1 79 TYR 1 80 VAL 1 81 TYR 1 82 ASP 1 83 GLN 1 84 ALA 1 85 ALA 1 86 GLY 1 87 ASN 1 88 LYS 1 89 TRP loop_ _entity.id _entity.type _entity.details 1 polymer ; Protein chain: * ; 2 non-polymer 'het group HEM' 3 water 'HOH' loop_ _entity_name_com.entity_id _entity_name_com.name 2 ; PROTOPORPHYRIN IX CONTAINING FE ; 2 ; HEME ; loop_ _struct_asym.entity_id _struct_asym.id 1 * 2 HEM 3 HOH loop_ _struct_ref.id _struct_ref.entity_id _struct_ref.biol_id _struct_ref.db_name _struct_ref.db_code _struct_ref.seq_align _struct_ref.seq_dif _struct_ref.details 1 1 * SWS 'Q09099 CYC6_MONBR' partial no . loop_ _struct_ref_seq.align_id _struct_ref_seq.ref_id _struct_ref_seq.seq_align_beg _struct_ref_seq.seq_align_end _struct_ref_seq.db_align_beg _struct_ref_seq.db_align_end _struct_ref_seq.details 1 1 1 89 1 89 . #################### # # # CHEM_COMP # # # #################### loop_ _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.formula _chem_comp.name _chem_comp.mon_nstd_details HEM no ; C34 H32 N4 O4 FE1 ; ; PROTOPORPHYRIN IX CONTAINING FE ; ; PROTOPORPHYRIN IX CONTAINS FE(II) ; HOH no ; 151(H2 O1) ; ; ; ; ; ALA yes 'C3 H7 N1 O2' "Alanine" . ARG yes 'C6 H14 N4 O2' "Arginine" . ASN yes 'C4 H8 N2 O3' "Asparagine" . ASP yes 'C4 H7 N1 O4' "Aspartic acid" . CYS yes 'C3 H7 N1 O2 S1' "Cysteine" . GLN yes 'C5 H10 N2 O3' "Glutamine" . GLU yes 'C5 H9 N1 O4' "Glutamic acid" . GLY yes 'C2 H5 N1 O2' "Glycine" . HIS yes 'C6 H9 N3 O2' "Histidine" . ILE yes 'C6 H13 N1 O2' "Isoleucine" . LEU yes 'C6 H13 N1 O2' "Leucine" . LYS yes 'C6 H14 N2 O2' "Lysine" . MET yes 'C5 H11 N1 O2 S1' "Methionine" . PHE yes 'C9 H11 N1 O2' "Phenylalanine" . PRO yes 'C5 H9 N1 O2' "Proline" . THR yes 'C4 H9 N1 O3' "Threonine" . TRP yes 'C11 H12 N2 O2' "Tryptophan" . TYR yes 'C9 H11 N1 O3' "Tyrosine" . VAL yes 'C5 H11 N1 O2' "Valine" . ###################### # # # ATOM_SITES # # # ###################### loop_ _database_pdb_matrix.entry_id _database_pdb_matrix.origx[1][1] _database_pdb_matrix.origx[1][2] _database_pdb_matrix.origx[1][3] _database_pdb_matrix.origx_vector[1] _database_pdb_matrix.origx[2][1] _database_pdb_matrix.origx[2][2] _database_pdb_matrix.origx[2][3] _database_pdb_matrix.origx_vector[2] _database_pdb_matrix.origx[3][1] _database_pdb_matrix.origx[3][2] _database_pdb_matrix.origx[3][3] _database_pdb_matrix.origx_vector[3] 1CTJ 1.000000 0.000000 0.000000 0.00000 0.000000 1.000000 0.000000 0.00000 0.000000 0.000000 1.000000 0.00000 loop_ _atom_sites.entry_id _atom_sites.cartn_transform_axes _atom_sites.fract_transf_matrix[1][1] _atom_sites.fract_transf_matrix[1][2] _atom_sites.fract_transf_matrix[1][3] _atom_sites.fract_transf_vector[1] _atom_sites.fract_transf_matrix[2][1] _atom_sites.fract_transf_matrix[2][2] _atom_sites.fract_transf_matrix[2][3] _atom_sites.fract_transf_vector[2] _atom_sites.fract_transf_matrix[3][1] _atom_sites.fract_transf_matrix[3][2] _atom_sites.fract_transf_matrix[3][3] _atom_sites.fract_transf_vector[3] 1CTJ 'See _atom_sites.fract_transf_matrix[i][j]' 0.024734 -0.004250 -0.003673 0.00000 0.000000 0.025097 -0.003673 0.00000 0.000000 0.000000 0.025364 0.00000 #################### # # # ATOM_SITES_ALT # # # #################### loop_ _atom_sites_alt.id _atom_sites_alt.details A ? B ? #################### # # # ATOM_SITE # # # #################### loop_ _atom_site.label_seq_id _atom_site.auth_asym_id _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.auth_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.label_entity_id _atom_site.id _atom_site.aniso_U[1][1] _atom_site.aniso_U[1][2] _atom_site.aniso_U[1][3] _atom_site.aniso_U[2][2] _atom_site.aniso_U[2][3] _atom_site.aniso_U[3][3] 1 . ATOM N N GLU * 1 A 4.127 26.179 -7.903 0.49 57.53 . 1 1 0.9336 0.0004 0.2737 0.7394 0.2771 0.4591 1 . ATOM N N GLU * 1 B 3.535 25.488 -12.889 0.51 54.52 . 1 2 0.8406 -0.0887 0.3093 0.5015 0.0161 0.6783 1 . ATOM C CA GLU * 1 A 5.490 26.607 -8.207 0.49 52.50 . 1 3 0.9283 -0.0256 0.2331 0.5563 0.1241 0.4611 1 . ATOM C CA GLU * 1 B 2.754 26.395 -12.051 0.51 51.27 . 1 4 0.7663 -0.0653 0.2258 0.5124 0.0184 0.6212 1 . ATOM C C GLU * 1 A 5.550 27.734 -9.233 0.49 47.55 . 1 5 0.8593 -0.088 0.182 0.4752 0.0625 0.4275 1 . ATOM C C GLU * 1 B 3.471 27.729 -11.891 0.51 49.70 . 1 6 0.7569 -0.0508 0.194 0.5007 0.0356 0.5842 1 . ATOM O O GLU * 1 A 4.982 28.809 -8.942 0.49 50.34 . 1 7 0.9167 -0.0653 0.2505 0.4991 0.0654 0.4495 1 . ATOM O O GLU * 1 B 2.870 28.781 -12.098 0.51 49.78 . 1 8 0.748 -0.0675 0.1263 0.5159 0.0786 0.5807 1 . ATOM C CB GLU * 1 A 6.372 25.388 -8.512 0.49 54.41 . 1 9 0.9844 0.0202 0.2655 0.5815 0.1662 0.4504 1 . ATOM C CB GLU * 1 B 2.416 25.770 -10.696 0.51 52.50 . 1 10 0.7993 -0.0498 0.2625 0.5029 0.0275 0.6431 1 . ATOM C CG GLU * 1 A 7.853 25.736 -8.366 0.49 54.45 . 1 11 0.9709 0.027 0.3137 0.5838 0.1883 0.463 1 . ATOM C CG GLU * 1 B 1.268 26.491 -10.006 0.51 54.28 . 1 12 0.8362 -0.0274 0.2826 0.506 0.0316 0.6692 1 . ATOM C CD GLU * 1 A 8.764 24.531 -8.316 0.49 56.31 . 1 13 0.9833 0.039 0.3584 0.5902 0.1746 0.5134 1 . ATOM C CD GLU * 1 B 1.720 27.296 -8.799 0.51 55.22 . 1 14 0.8453 -0.0189 0.2771 0.4839 0.0027 0.717 1 . ATOM O OE1 GLU * 1 A 8.298 23.411 -8.022 0.49 60.72 . 1 15 1.0531 0.0538 0.4387 0.5801 0.1847 0.6168 1 . ATOM O OE1 GLU * 1 B 2.727 28.028 -8.909 0.51 55.30 . 1 16 0.8215 -0.0039 0.2589 0.483 0.0221 0.7449 1 . ATOM O OE2 GLU * 1 A 9.986 24.743 -8.482 0.49 59.28 . 1 17 0.9923 0.0543 0.4193 0.6552 0.1705 0.5493 1 . ATOM O OE2 GLU * 1 B 1.068 27.166 -7.733 0.51 55.05 . 1 18 0.8644 0.0068 0.3745 0.3813 -0.1319 0.7943 2 . ATOM N N ALA * 2 A 6.254 27.610 -10.341 0.49 39.82 . 1 19 0.7654 -0.1807 0.108 0.3389 -0.0042 0.3714 2 . ATOM N N ALA * 2 B 4.759 27.656 -11.589 0.51 47.24 . 1 20 0.7631 -0.0409 0.1906 0.459 0.0542 0.5285 2 . ATOM C CA ALA * 2 A 6.531 28.549 -11.391 0.49 40.63 . 1 21 0.7361 -0.1222 0.1225 0.3602 0.0351 0.4095 2 . ATOM C CA ALA * 2 B 5.670 28.786 -11.571 0.51 44.89 . 1 22 0.7675 -0.0347 0.1605 0.4427 0.0344 0.4532 2 . ATOM C C ALA * 2 A 6.980 27.926 -12.710 0.49 38.03 . 1 23 0.6825 -0.1419 0.0913 0.3486 0.0486 0.378 2 . ATOM C C ALA * 2 B 5.766 29.304 -13.027 0.51 42.80 . 1 24 0.7076 -0.0656 0.1067 0.4319 0.0288 0.4465 2 . ATOM O O ALA * 2 A 7.831 27.034 -12.721 0.49 32.72 . 1 25 0.6176 -0.1904 0.0955 0.3181 0.0767 0.2768 2 . ATOM O O ALA * 2 B 5.165 30.351 -13.297 0.51 41.12 . 1 26 0.646 -0.0808 0.0844 0.4299 0.0085 0.4478 2 . ATOM C CB ALA * 2 A 7.686 29.468 -10.955 0.49 40.12 . 1 27 0.7798 -0.1414 0.1633 0.3061 0.012 0.4009 2 . ATOM C CB ALA * 2 B 7.039 28.354 -11.070 0.51 43.42 . 1 28 0.8061 -0.0344 0.1209 0.3737 0.0342 0.429 3 . ATOM N N ASP * 3 . 6.482 28.531 -13.792 1.00 36.71 . 1 29 0.5896 -0.1331 0.0966 0.3597 0.0632 0.4111 3 . ATOM C CA ASP * 3 . 6.844 28.172 -15.120 1.00 32.51 . 1 30 0.4585 -0.1164 0.0821 0.3556 0.1133 0.3905 3 . ATOM C C ASP * 3 . 8.056 28.945 -15.623 1.00 30.43 . 1 31 0.4412 -0.1173 0.0125 0.2909 0.1268 0.3955 3 . ATOM O O ASP * 3 . 7.982 29.944 -16.316 1.00 26.86 . 1 32 0.4464 -0.0534 0.0924 0.2724 0.0734 0.2767 3 . ATOM C CB ASP * 3 . 5.712 28.262 -16.130 1.00 31.89 . 1 33 0.3993 -0.1237 0.1046 0.3698 0.126 0.4128 3 . ATOM C CG ASP * 3 . 5.940 27.498 -17.420 1.00 34.79 . 1 34 0.4742 -0.1367 0.0616 0.4113 0.1086 0.4037 3 . ATOM O OD1 ASP * 3 . 7.066 27.105 -17.813 1.00 31.55 . 1 35 0.5104 -0.0597 -0.0175 0.3035 0.0403 0.355 3 . ATOM O OD2 ASP * 3 . 4.871 27.304 -18.059 1.00 41.40 . 1 36 0.4765 -0.1726 0.0456 0.5332 0.0324 0.5244 4 . ATOM N N LEU * 4 . 9.232 28.418 -15.235 1.00 29.63 . 1 37 0.4479 -0.1017 0.0207 0.296 0.1165 0.3541 4 . ATOM C CA LEU * 4 . 10.475 29.110 -15.536 1.00 27.52 . 1 38 0.4296 -0.0703 0.027 0.2448 0.0873 0.3452 4 . ATOM C C LEU * 4 . 10.887 29.007 -16.996 1.00 25.31 . 1 39 0.3783 -0.0542 0.0207 0.2092 0.0698 0.3505 4 . ATOM O O LEU * 4 . 11.545 29.902 -17.487 1.00 25.04 . 1 40 0.3736 -0.033 0.0231 0.195 0.0975 0.3591 4 . ATOM C CB LEU * 4 . 11.613 28.571 -14.648 1.00 28.52 . 1 41 0.4427 -0.0541 0.0231 0.262 0.0916 0.3521 4 . ATOM C CG LEU * 4 . 11.456 28.737 -13.141 1.00 30.06 . 1 42 0.462 -0.06 0.0083 0.2978 0.0903 0.3541 4 . ATOM C CD1 LEU * 4 . 12.684 28.114 -12.481 1.00 34.36 . 1 43 0.5087 0.0171 0.0309 0.4058 0.1353 0.3588 4 . ATOM C CD2 LEU * 4 . 11.245 30.212 -12.805 1.00 36.41 . 1 44 0.6307 0.0279 0.019 0.3354 0.0517 0.383 5 . ATOM N N ALA * 5 . 10.452 27.940 -17.673 1.00 25.52 . 1 45 0.3717 -0.0373 0.0183 0.2003 0.0681 0.3736 5 . ATOM C CA ALA * 5 . 10.822 27.868 -19.105 1.00 24.02 . 1 46 0.3151 -0.0179 0.0147 0.1934 0.0403 0.3815 5 . ATOM C C ALA * 5 . 10.081 28.943 -19.872 1.00 19.56 . 1 47 0.2687 -0.0319 0.033 0.1468 -0.0048 0.3094 5 . ATOM O O ALA * 5 . 10.654 29.635 -20.711 1.00 20.74 . 1 48 0.2734 -0.0219 0.062 0.1631 0.0081 0.3322 5 . ATOM C CB ALA * 5 . 10.527 26.477 -19.667 1.00 29.14 . 1 49 0.4541 0.0097 0.0993 0.1532 0.0289 0.4726 6 . ATOM N N LEU * 6 . 8.812 29.076 -19.527 1.00 19.79 . 1 50 0.2916 -0.0245 0.0738 0.1473 0.0218 0.2946 6 . ATOM C CA LEU * 6 . 8.007 30.156 -20.133 1.00 19.22 . 1 51 0.2503 -0.0447 0.0436 0.1596 0.0093 0.3024 6 . ATOM C C LEU * 6 . 8.600 31.515 -19.791 1.00 17.06 . 1 52 0.2325 -0.024 0.0745 0.1406 0.0006 0.259 6 . ATOM O O LEU * 6 . 8.741 32.377 -20.664 1.00 17.55 . 1 53 0.2356 -0.0137 0.0571 0.1541 0.0167 0.2607 6 . ATOM C CB LEU * 6 . 6.525 30.073 -19.719 1.00 20.86 . 1 54 0.2446 -0.0512 0.048 0.2007 -0.0022 0.3278 6 . ATOM C CG LEU * 6 . 5.587 31.190 -20.187 1.00 23.72 . 1 55 0.2618 -0.0241 0.06 0.2255 0.0141 0.3917 6 . ATOM C CD1 LEU * 6 . 5.527 31.116 -21.700 1.00 25.58 . 1 56 0.3476 0.0261 0.0124 0.2036 0.008 0.3965 6 . ATOM C CD2 LEU * 6 . 4.185 31.110 -19.583 1.00 31.74 . 1 57 0.2559 0.0251 0.0687 0.419 0.1412 0.5013 7 . ATOM N N GLY * 7 . 8.931 31.681 -18.498 1.00 18.07 . 1 58 0.2471 -0.0277 0.0669 0.1635 0.0068 0.2591 7 . ATOM C CA GLY * 7 . 9.479 32.968 -18.135 1.00 16.99 . 1 59 0.2351 -0.0254 0.0643 0.1612 0.0092 0.2334 7 . ATOM C C GLY * 7 . 10.761 33.312 -18.862 1.00 15.95 . 1 60 0.226 -0.0095 0.0524 0.1492 0.0164 0.2158 7 . ATOM O O GLY * 7 . 10.985 34.474 -19.189 1.00 16.58 . 1 61 0.2497 -0.0202 0.0681 0.1419 0.0046 0.2227 8 . ATOM N N LYS * 8 . 11.650 32.326 -19.080 1.00 16.64 . 1 62 0.2248 -0.0102 0.0476 0.1531 0.0169 0.2388 8 . ATOM C CA LYS * 8 . 12.885 32.617 -19.813 1.00 16.76 . 1 63 0.2151 -0.0014 0.0462 0.1708 0.0183 0.235 8 . ATOM C C LYS * 8 . 12.566 32.997 -21.259 1.00 15.57 . 1 64 0.2173 0.0029 0.0495 0.1372 -0.0076 0.2223 8 . ATOM O O LYS * 8 . 13.218 33.892 -21.810 1.00 15.82 . 1 65 0.2274 0.0037 0.0381 0.1464 -0.0007 0.2126 8 . ATOM C CB LYS * 8 A 13.723 31.323 -19.829 0.55 19.80 . 1 66 0.2247 0.0346 0.0176 0.2136 0.0158 0.2955 8 . ATOM C CB LYS * 8 B 13.887 31.468 -19.713 0.45 19.88 . 1 67 0.2252 0.0324 0.0144 0.2239 0.0087 0.2877 8 . ATOM C CG LYS * 8 A 14.938 31.471 -20.772 0.55 21.53 . 1 68 0.2299 0.0479 0.0255 0.268 -0.0166 0.2999 8 . ATOM C CG LYS * 8 B 15.287 31.806 -20.269 0.45 19.35 . 1 69 0.192 0.0085 -0.0238 0.2092 -0.0569 0.3159 8 . ATOM C CD LYS * 8 A 15.673 30.146 -20.835 0.55 24.31 . 1 70 0.2866 0.0862 0.0263 0.2962 -0.0217 0.3179 8 . ATOM C CD LYS * 8 B 16.261 30.680 -20.023 0.45 21.77 . 1 71 0.221 0.0437 -0.0456 0.2532 -0.065 0.3326 8 . ATOM C CE LYS * 8 A 17.118 30.365 -21.275 0.55 25.41 . 1 72 0.2599 0.0923 -0.002 0.3074 -0.055 0.3745 8 . ATOM C CE LYS * 8 B 17.688 30.890 -20.511 0.45 23.91 . 1 73 0.2129 0.0632 -0.0478 0.3132 -0.0588 0.3599 8 . ATOM N NZ LYS * 8 A 17.216 31.254 -22.466 0.55 28.30 . 1 74 0.2886 0.0713 0.093 0.2496 0.0017 0.5105 8 . ATOM N NZ LYS * 8 B 18.400 29.574 -20.644 0.45 33.84 . 1 75 0.3413 0.1668 0.039 0.4001 -0.0534 0.5126 9 . ATOM N N ALA * 9 . 11.618 32.312 -21.895 1.00 16.25 . 1 76 0.2362 -0.0075 0.0609 0.1468 -0.0127 0.2193 9 . ATOM C CA ALA * 9 . 11.279 32.689 -23.275 1.00 16.04 . 1 77 0.2236 0.0082 0.0506 0.1509 -0.0282 0.2196 9 . ATOM C C ALA * 9 . 10.775 34.122 -23.374 1.00 15.54 . 1 78 0.2211 -0.0022 0.0666 0.1475 -0.0192 0.2074 9 . ATOM O O ALA * 9 . 11.110 34.909 -24.256 1.00 15.41 . 1 79 0.2177 0.0043 0.0526 0.162 -0.015 0.1914 9 . ATOM C CB ALA * 9 . 10.261 31.696 -23.840 1.00 18.69 . 1 80 0.3031 -0.0269 0.0293 0.156 -0.0243 0.2338 10 . ATOM N N VAL * 10 . 9.900 34.494 -22.382 1.00 14.67 . 1 81 0.1912 -0.0035 0.0513 0.142 -0.0122 0.2104 10 . ATOM C CA VAL * 10 . 9.374 35.863 -22.333 1.00 14.03 . 1 82 0.1687 -0.0041 0.0335 0.1503 -0.0286 0.2008 10 . ATOM C C VAL * 10 . 10.525 36.838 -22.076 1.00 12.58 . 1 83 0.1679 -0.0018 0.0393 0.141 -0.0223 0.1574 10 . ATOM O O VAL * 10 . 10.605 37.893 -22.682 1.00 14.00 . 1 84 0.1906 0.0113 0.0401 0.1476 -0.0062 0.1807 10 . ATOM C CB VAL * 10 . 8.263 35.953 -21.275 1.00 14.54 . 1 85 0.1851 0.0014 0.0518 0.1506 0.0101 0.2031 10 . ATOM C CG1 VAL * 10 . 7.805 37.404 -21.067 1.00 16.97 . 1 86 0.191 0.0205 0.074 0.1721 -0.0169 0.2658 10 . ATOM C CG2 VAL * 10 . 7.059 35.108 -21.654 1.00 19.50 . 1 87 0.1988 -0.0444 0.0697 0.211 -0.0036 0.3129 11 . ATOM N N PHE * 11 . 11.431 36.505 -21.177 1.00 12.93 . 1 88 0.1689 -0.0038 0.0379 0.1462 -0.018 0.164 11 . ATOM C CA PHE * 11 . 12.547 37.360 -20.851 1.00 12.11 . 1 89 0.179 -0.0113 0.0421 0.1343 -0.0027 0.1354 11 . ATOM C C PHE * 11 . 13.384 37.618 -22.101 1.00 12.76 . 1 90 0.1848 -0.0008 0.0476 0.1459 -0.0113 0.142 11 . ATOM O O PHE * 11 . 13.745 38.748 -22.429 1.00 13.26 . 1 91 0.1809 -0.013 0.0541 0.1553 -0.0026 0.155 11 . ATOM C CB PHE * 11 . 13.390 36.740 -19.721 1.00 13.00 . 1 92 0.1852 0.0043 0.0327 0.141 -0.0008 0.1557 11 . ATOM C CG PHE * 11 . 14.499 37.664 -19.247 1.00 12.81 . 1 93 0.1892 -0.0015 0.0213 0.1338 0.0168 0.1517 11 . ATOM C CD1 PHE * 11 . 15.764 37.669 -19.833 1.00 14.74 . 1 94 0.1902 0.0068 0.0335 0.1773 0.0167 0.1787 11 . ATOM C CD2 PHE * 11 . 14.248 38.518 -18.196 1.00 13.63 . 1 95 0.1889 -0.0017 0.0196 0.1588 0.005 0.1574 11 . ATOM C CE1 PHE * 11 . 16.738 38.539 -19.377 1.00 15.40 . 1 96 0.1871 -0.0012 0.0191 0.1804 0.0426 0.2034 11 . ATOM C CE2 PHE * 11 . 15.237 39.374 -17.734 1.00 14.71 . 1 97 0.2361 -0.0058 -0.0045 0.1532 0.002 0.1559 11 . ATOM C CZ PHE * 11 . 16.476 39.352 -18.295 1.00 15.91 . 1 98 0.2144 -0.0415 -0.0115 0.1903 0.0356 0.1849 12 . ATOM N N ASP * 12 . 13.793 36.527 -22.787 1.00 13.88 . 1 99 0.1904 0.003 0.0628 0.1624 -0.0155 0.1615 12 . ATOM C CA ASP * 12 . 14.673 36.680 -23.952 1.00 15.28 . 1 100 0.2121 0.029 0.0762 0.1866 -0.0201 0.1674 12 . ATOM C C ASP * 12 . 13.994 37.450 -25.062 1.00 15.53 . 1 101 0.226 0.0194 0.0784 0.1923 -0.0154 0.1572 12 . ATOM O O ASP * 12 . 14.667 38.220 -25.752 1.00 19.71 . 1 102 0.2728 -0.0121 0.0872 0.297 0.021 0.1606 12 . ATOM C CB ASP * 12 . 15.182 35.307 -24.355 1.00 19.23 . 1 103 0.275 0.0597 0.0965 0.2121 -0.0263 0.2255 12 . ATOM C CG ASP * 12 . 16.187 34.671 -23.394 1.00 20.36 . 1 104 0.2245 0.0474 0.0801 0.2087 -0.0035 0.3211 12 . ATOM O OD1 ASP * 12 . 16.755 35.349 -22.507 1.00 23.88 . 1 105 0.2851 0.076 0.0321 0.2735 -0.0216 0.3261 12 . ATOM O OD2 ASP * 12 . 16.400 33.435 -23.537 1.00 29.91 . 1 106 0.4021 0.1391 0.0217 0.2476 -0.0533 0.4586 13 . ATOM N N GLY * 13 . 12.679 37.294 -25.213 1.00 15.89 . 1 107 0.2393 0.0192 0.0505 0.1908 -0.032 0.1586 13 . ATOM C CA GLY * 13 . 11.980 37.998 -26.241 1.00 17.18 . 1 108 0.2712 -0.0054 0.0131 0.1984 -0.0429 0.1671 13 . ATOM C C GLY * 13 . 11.676 39.449 -26.007 1.00 15.97 . 1 109 0.2505 0.0068 0.0347 0.1949 -0.0101 0.1466 13 . ATOM O O GLY * 13 . 11.441 40.200 -26.969 1.00 21.33 . 1 110 0.3824 0.0196 -0.0092 0.25 0.0184 0.1579 14 . ATOM N N ASN * 14 . 11.606 39.862 -24.752 1.00 13.90 . 1 111 0.2052 0.0041 0.0219 0.1658 -0.0091 0.1442 14 . ATOM C CA ASN * 14 . 11.131 41.181 -24.429 1.00 14.03 . 1 112 0.2043 0.016 0.0067 0.1666 -0.0002 0.1489 14 . ATOM C C ASN * 14 . 12.007 41.979 -23.482 1.00 14.18 . 1 113 0.2227 -0.0164 0.003 0.1519 0.0202 0.151 14 . ATOM O O ASN * 14 . 11.957 43.214 -23.540 1.00 20.59 . 1 114 0.3673 -0.0099 -0.0723 0.1511 0.0292 0.2445 14 . ATOM C CB ASN * 14 . 9.759 41.042 -23.735 1.00 15.06 . 1 115 0.202 0.0078 0.0227 0.1873 -0.0082 0.1688 14 . ATOM C CG ASN * 14 . 8.736 40.424 -24.648 1.00 16.53 . 1 116 0.2062 0.0126 0.0016 0.2081 0.0047 0.1982 14 . ATOM O OD1 ASN * 14 . 8.158 41.015 -25.547 1.00 20.29 . 1 117 0.2564 0.0226 -0.0399 0.2575 0.0272 0.2381 14 . ATOM N ND2 ASN * 14 . 8.535 39.109 -24.471 1.00 16.92 . 1 118 0.1938 -0.0089 0.0101 0.2103 -0.0031 0.2228 15 . ATOM N N CYS * 15 . 12.749 41.389 -22.612 1.00 12.20 . 1 119 0.1698 0.0114 0.0285 0.149 -0.0077 0.1335 15 . ATOM C CA CYS * 15 . 13.466 42.024 -21.546 1.00 11.82 . 1 120 0.1679 0.0066 0.0398 0.1486 -0.0186 0.1217 15 . ATOM C C CYS * 15 . 14.973 42.084 -21.765 1.00 12.19 . 1 121 0.1666 0.0047 0.0375 0.1516 -0.0087 0.1335 15 . ATOM O O CYS * 15 . 15.606 42.977 -21.258 1.00 12.74 . 1 122 0.179 -0.0118 0.0553 0.162 0.0002 0.1311 15 . ATOM C CB CYS * 15 . 13.204 41.333 -20.194 1.00 12.23 . 1 123 0.1651 0.0143 0.0446 0.1618 -0.0041 0.1264 15 . ATOM S SG CYS * 15 . 11.507 40.860 -19.873 1.00 13.03 . 1 124 0.191 0.0006 0.06 0.1464 -0.0077 0.1454 16 . ATOM N N ALA * 16 . 15.504 41.147 -22.538 1.00 13.33 . 1 125 0.1528 0.0214 0.0192 0.1765 -0.0293 0.1649 16 . ATOM C CA ALA * 16 . 16.947 41.058 -22.779 1.00 13.94 . 1 126 0.1606 0.0175 0.0399 0.1801 -0.0088 0.1759 16 . ATOM C C ALA * 16 . 17.482 42.245 -23.545 1.00 15.17 . 1 127 0.2043 0.0173 0.0536 0.2043 0.0007 0.1535 16 . ATOM O O ALA * 16 . 18.688 42.503 -23.517 1.00 16.69 . 1 128 0.199 0.0099 0.0631 0.1905 0.0187 0.2289 16 . ATOM C CB ALA * 16 . 17.246 39.782 -23.543 1.00 17.22 . 1 129 0.1784 0.0126 0.066 0.2083 -0.056 0.2513 17 . ATOM N N ALA * 17 . 16.618 43.036 -24.196 1.00 14.81 . 1 130 0.2198 0.006 0.0449 0.2142 0.001 0.1147 17 . ATOM C CA ALA * 17 . 17.036 44.269 -24.876 1.00 16.50 . 1 131 0.2769 0.0109 0.0445 0.2203 0.0061 0.1143 17 . ATOM C C ALA * 17 . 17.685 45.228 -23.897 1.00 14.58 . 1 132 0.2173 0.0155 0.0553 0.1986 0.0191 0.1246 17 . ATOM O O ALA * 17 . 18.468 46.083 -24.325 1.00 16.53 . 1 133 0.2578 0.0006 0.0724 0.2114 0.0294 0.1434 17 . ATOM C CB ALA * 17 . 15.804 44.929 -25.465 1.00 23.94 . 1 134 0.3894 0.0248 -0.0901 0.2695 0.0299 0.2281 18 . ATOM N N CYS * 18 . 17.279 45.186 -22.618 1.00 12.61 . 1 135 0.1977 0.0156 0.0286 0.163 0.0233 0.1064 18 . ATOM C CA CYS * 18 . 17.810 46.086 -21.627 1.00 11.93 . 1 136 0.1653 0.0036 0.0333 0.1602 0.0313 0.1167 18 . ATOM C C CYS * 18 . 18.467 45.400 -20.445 1.00 11.31 . 1 137 0.1607 0.0015 0.0344 0.1517 0.0167 0.1069 18 . ATOM O O CYS * 18 . 19.165 46.052 -19.684 1.00 13.34 . 1 138 0.1918 -0.0146 0.0024 0.1599 0.0262 0.1426 18 . ATOM C CB CYS * 18 . 16.691 46.988 -21.097 1.00 12.28 . 1 139 0.1961 0.0149 0.0325 0.1352 0.0233 0.1237 18 . ATOM S SG CYS * 18 . 16.018 48.028 -22.425 1.00 14.00 . 1 140 0.2167 0.0258 0.0447 0.1759 0.047 0.1262 19 . ATOM N N HIS * 19 . 18.241 44.119 -20.249 1.00 11.81 . 1 141 0.186 0.0098 0.0355 0.143 0.0207 0.1085 19 . ATOM C CA HIS * 19 . 18.626 43.402 -19.037 1.00 11.21 . 1 142 0.1753 0.0045 0.0263 0.1419 0.0122 0.0983 19 . ATOM C C HIS * 19 . 19.331 42.091 -19.280 1.00 11.46 . 1 143 0.1689 0.0122 0.0275 0.1474 0.015 0.1083 19 . ATOM O O HIS * 19 . 19.430 41.268 -18.363 1.00 12.87 . 1 144 0.1865 0.0261 0.044 0.1635 0.0281 0.1269 19 . ATOM C CB HIS * 19 . 17.385 43.116 -18.171 1.00 11.83 . 1 145 0.1959 0.0187 0.0504 0.1308 0.0141 0.1117 19 . ATOM C CG HIS * 19 . 16.646 44.283 -17.629 1.00 11.48 . 1 146 0.2079 0.0303 0.0327 0.1165 0.0182 0.1012 19 . ATOM N ND1 HIS * 19 . 17.192 45.153 -16.726 1.00 12.11 . 1 147 0.2039 0.0288 0.027 0.141 0.0037 0.1038 19 . ATOM C CD2 HIS * 19 . 15.354 44.655 -17.762 1.00 11.28 . 1 148 0.1914 0.0133 0.0353 0.122 0.0074 0.1046 19 . ATOM C CE1 HIS * 19 . 16.223 46.009 -16.352 1.00 12.49 . 1 149 0.2019 0.034 0.0074 0.1418 -0.006 0.119 19 . ATOM N NE2 HIS * 19 . 15.074 45.737 -16.966 1.00 11.37 . 1 150 0.1964 0.0236 0.0227 0.1248 0.0063 0.1001 20 . ATOM N N ALA * 20 . 19.896 41.838 -20.483 1.00 12.23 . 1 151 0.1664 0.0206 0.048 0.1583 0.0258 0.1285 20 . ATOM C CA ALA * 20 . 20.590 40.564 -20.699 1.00 13.89 . 1 152 0.1994 0.0397 0.0484 0.1761 0.0088 0.1393 20 . ATOM C C ALA * 20 . 21.715 40.399 -19.681 1.00 13.70 . 1 153 0.1983 0.034 0.0382 0.1581 0.0146 0.1512 20 . ATOM O O ALA * 20 . 22.408 41.371 -19.355 1.00 15.35 . 1 154 0.1894 0.0174 0.0369 0.1821 0.0245 0.1973 20 . ATOM C CB ALA * 20 . 21.131 40.466 -22.123 1.00 16.23 . 1 155 0.2486 0.0495 0.063 0.2053 0.0112 0.1477 21 . ATOM N N GLY * 21 . 21.859 39.177 -19.146 1.00 14.58 . 1 156 0.2039 0.0357 0.0305 0.1584 0.0041 0.1779 21 . ATOM C CA GLY * 21 . 22.878 38.914 -18.160 1.00 16.60 . 1 157 0.2531 0.0844 0.0233 0.1698 0.0221 0.1923 21 . ATOM C C GLY * 21 . 22.533 39.438 -16.774 1.00 15.55 . 1 158 0.2335 0.0529 0.0086 0.1557 0.0143 0.1869 21 . ATOM O O GLY * 21 . 23.389 39.418 -15.878 1.00 19.71 . 1 159 0.2597 0.0634 -0.0154 0.2664 0.0393 0.2043 22 . ATOM N N GLY * 22 . 21.339 39.974 -16.592 1.00 14.21 . 1 160 0.2139 0.0284 0.0165 0.1529 0.0087 0.1596 22 . ATOM C CA GLY * 22 . 20.891 40.484 -15.305 1.00 14.60 . 1 161 0.2556 0.0279 0.0193 0.1439 0.0239 0.1416 22 . ATOM C C GLY * 22 . 21.279 41.905 -15.006 1.00 13.46 . 1 162 0.2231 0.0343 0.0205 0.1361 0.0235 0.1397 22 . ATOM O O GLY * 22 . 21.107 42.343 -13.851 1.00 16.59 . 1 163 0.2883 0.0104 0.0351 0.1906 0.003 0.1359 23 . ATOM N N GLY * 23 . 21.789 42.639 -15.986 1.00 13.65 . 1 164 0.225 0.0237 0.0093 0.142 0.0222 0.1387 23 . ATOM C CA GLY * 23 . 22.174 44.005 -15.812 1.00 14.21 . 1 165 0.2048 0.0022 0.0063 0.1448 0.0182 0.1771 23 . ATOM C C GLY * 23 . 21.054 45.000 -16.116 1.00 13.37 . 1 166 0.2079 0.0019 0.0064 0.1438 0.0156 0.1436 23 . ATOM O O GLY * 23 . 19.893 44.629 -16.119 1.00 14.19 . 1 167 0.2036 -0.004 0.008 0.1468 0.0189 0.1755 24 . ATOM N N ASN * 24 . 21.467 46.234 -16.375 1.00 13.58 . 1 168 0.1902 0.002 0.0138 0.1459 0.0272 0.167 24 . ATOM C CA ASN * 24 . 20.513 47.284 -16.795 1.00 13.79 . 1 169 0.2013 0.0077 0.0194 0.1479 0.0231 0.1619 24 . ATOM C C ASN * 24 . 21.307 48.244 -17.703 1.00 14.11 . 1 170 0.2115 -0.0065 -0.0012 0.1529 0.0379 0.1585 24 . ATOM O O ASN * 24 . 22.195 48.961 -17.214 1.00 17.44 . 1 171 0.2543 -0.0523 -0.0154 0.1985 0.0359 0.1934 24 . ATOM C CB ASN * 24 . 19.960 47.997 -15.594 1.00 13.72 . 1 172 0.2203 -0.0101 0.0107 0.1358 0.013 0.1524 24 . ATOM C CG ASN * 24 . 18.865 48.943 -15.965 1.00 14.81 . 1 173 0.2712 0.03 0.0131 0.1517 -0.0028 0.1258 24 . ATOM O OD1 ASN * 24 . 18.874 49.632 -17.022 1.00 15.79 . 1 174 0.2628 0.0032 0.0253 0.1631 0.0397 0.1592 24 . ATOM N ND2 ASN * 24 . 17.843 49.015 -15.134 1.00 14.49 . 1 175 0.2485 0.0161 0.0167 0.1473 0.0396 0.1411 25 . ATOM N N ASN * 25 . 20.988 48.235 -19.000 1.00 14.08 . 1 176 0.192 -0.0218 0.0313 0.1754 0.0181 0.1544 25 . ATOM C CA ASN * 25 . 21.797 49.056 -19.915 1.00 16.64 . 1 177 0.2368 -0.0193 0.0424 0.1853 0.0612 0.1947 25 . ATOM C C ASN * 25 . 21.492 50.548 -19.805 1.00 17.26 . 1 178 0.2413 -0.0221 0.028 0.1896 0.0647 0.2086 25 . ATOM O O ASN * 25 . 22.197 51.362 -20.383 1.00 23.87 . 1 179 0.3321 -0.0397 0.1234 0.1999 0.0789 0.3527 25 . ATOM C CB ASN * 25 . 21.529 48.620 -21.323 1.00 16.41 . 1 180 0.2221 -0.0009 0.0673 0.2017 0.071 0.1844 25 . ATOM C CG ASN * 25 . 21.802 47.178 -21.598 1.00 16.18 . 1 181 0.2128 0.004 0.0789 0.2102 0.0547 0.1765 25 . ATOM O OD1 ASN * 25 . 22.549 46.503 -20.854 1.00 17.87 . 1 182 0.2404 0.0176 0.0502 0.2007 0.0418 0.2212 25 . ATOM N ND2 ASN * 25 . 21.250 46.651 -22.676 1.00 17.98 . 1 183 0.244 0.0332 0.0766 0.2404 0.033 0.1819 26 . ATOM N N VAL * 26 . 20.345 50.879 -19.215 1.00 15.94 . 1 184 0.2522 -0.0234 0.0262 0.1622 0.0365 0.1763 26 . ATOM C CA VAL * 26 . 19.861 52.270 -19.156 1.00 17.76 . 1 185 0.3046 -0.0129 0.0194 0.1583 0.0452 0.1951 26 . ATOM C C VAL * 26 . 20.304 52.939 -17.885 1.00 18.10 . 1 186 0.3261 -0.0128 0.0008 0.1373 0.0543 0.2072 26 . ATOM O O VAL * 26 . 20.876 54.043 -17.978 1.00 23.25 . 1 187 0.4457 -0.0724 -0.0543 0.17 0.0729 0.2457 26 . ATOM C CB VAL * 26 . 18.338 52.323 -19.352 1.00 18.22 . 1 188 0.3142 0.0284 -0.0009 0.178 0.0454 0.1828 26 . ATOM C CG1 VAL * 26 . 17.845 53.755 -19.341 1.00 21.81 . 1 189 0.366 0.0342 -0.0229 0.1818 0.0394 0.2603 26 . ATOM C CG2 VAL * 26 . 17.957 51.618 -20.644 1.00 20.35 . 1 190 0.3342 0.0146 -0.011 0.2233 0.0275 0.1967 27 . ATOM N N ILE * 27 . 20.099 52.336 -16.736 1.00 18.78 . 1 191 0.3432 -0.0001 -0.016 0.1608 0.0531 0.1918 27 . ATOM C CA ILE * 27 . 20.505 52.839 -15.425 1.00 20.98 . 1 192 0.3815 -0.0352 -0.0347 0.1866 0.0312 0.2093 27 . ATOM C C ILE * 27 . 21.332 51.743 -14.754 1.00 19.34 . 1 193 0.3453 -0.0506 -0.0419 0.1847 0.0251 0.1868 27 . ATOM O O ILE * 27 . 20.796 50.758 -14.250 1.00 18.20 . 1 194 0.3111 -0.0326 -0.03 0.1691 0.0053 0.1941 27 . ATOM C CB ILE * 27 . 19.319 53.198 -14.538 1.00 22.58 . 1 195 0.4419 0.0114 -0.0147 0.1818 0.0236 0.2129 27 . ATOM C CG1 ILE * 27 . 18.335 54.164 -15.179 1.00 24.97 . 1 196 0.4866 0.041 -0.0104 0.1738 0.0252 0.2648 27 . ATOM C CG2 ILE * 27 . 19.840 53.671 -13.175 1.00 28.67 . 1 197 0.5492 0.0409 -0.0453 0.2665 -0.037 0.2466 27 . ATOM C CD1 ILE * 27 . 17.161 54.495 -14.305 1.00 37.60 . 1 198 0.5798 0.1588 0.0648 0.3608 -0.0541 0.4526 28 . ATOM N N PRO * 28 . 22.645 51.761 -14.978 1.00 23.21 . 1 199 0.3447 -0.0732 -0.0446 0.226 0.0628 0.2894 28 . ATOM C CA PRO * 28 . 23.470 50.586 -14.688 1.00 22.54 . 1 200 0.335 -0.0479 -0.0158 0.2468 0.0389 0.2533 28 . ATOM C C PRO * 28 . 23.445 50.045 -13.273 1.00 21.59 . 1 201 0.3363 -0.0705 -0.0526 0.2119 0.0336 0.2519 28 . ATOM O O PRO * 28 . 23.631 48.822 -13.137 1.00 25.17 . 1 202 0.4011 -0.0186 -0.0227 0.2269 0.0379 0.3046 28 . ATOM C CB PRO * 28 . 24.897 51.035 -15.090 1.00 28.30 . 1 203 0.3451 -0.0584 0.0053 0.3599 0.0859 0.3437 28 . ATOM C CG PRO * 28 . 24.605 52.054 -16.119 1.00 32.21 . 1 204 0.4099 -0.0696 0.0458 0.3789 0.1418 0.4047 28 . ATOM C CD PRO * 28 . 23.398 52.841 -15.682 1.00 28.26 . 1 205 0.3979 -0.0904 -0.0039 0.2952 0.1132 0.3541 29 . ATOM N N ASP * 29 . 23.113 50.832 -12.246 1.00 22.84 . 1 206 0.3955 -0.0396 -0.075 0.2152 0.0381 0.2357 29 . ATOM C CA ASP * 29 . 23.111 50.207 -10.928 1.00 22.30 . 1 207 0.4025 -0.0427 -0.0822 0.1801 0.0278 0.2439 29 . ATOM C C ASP * 29 . 21.777 49.565 -10.599 1.00 20.11 . 1 208 0.3856 -0.0139 -0.0626 0.1577 0.0076 0.2019 29 . ATOM O O ASP * 29 . 21.699 48.822 -9.609 1.00 21.05 . 1 209 0.384 -0.0013 -0.0488 0.2092 0.01 0.1867 29 . ATOM C CB ASP * 29 A 23.287 51.321 -9.870 0.35 25.48 . 1 210 0.4532 -0.0689 -0.1207 0.2344 0.0038 0.2566 29 . ATOM C CB ASP * 29 B 23.577 51.167 -9.853 0.65 25.70 . 1 211 0.4566 -0.0757 -0.1111 0.2352 0.0144 0.2605 29 . ATOM C CG ASP * 29 A 24.657 51.958 -9.850 0.35 27.52 . 1 212 0.4589 -0.0849 -0.1163 0.2699 -0.0012 0.2908 29 . ATOM C CG ASP * 29 B 22.649 52.344 -9.710 0.65 26.54 . 1 213 0.507 -0.0609 -0.1428 0.2325 -0.0416 0.244 29 . ATOM O OD1 ASP * 29 A 25.663 51.230 -9.749 0.35 32.39 . 1 214 0.4466 -0.0716 -0.0537 0.3317 0.0804 0.4219 29 . ATOM O OD1 ASP * 29 B 21.772 52.591 -10.548 0.65 31.14 . 1 215 0.5768 -0.0125 -0.1819 0.2761 0.0052 0.301 29 . ATOM O OD2 ASP * 29 A 24.712 53.195 -9.983 0.35 34.82 . 1 216 0.4759 -0.0963 -0.0134 0.2766 0.0116 0.5379 29 . ATOM O OD2 ASP * 29 B 22.903 53.117 -8.752 0.65 38.07 . 1 217 0.7651 -0.0319 -0.16 0.3647 -0.1308 0.2811 30 . ATOM N N HIS * 30 . 20.759 49.759 -11.454 1.00 20.10 . 1 218 0.3598 0.0139 -0.0406 0.1832 0.0027 0.2018 30 . ATOM C CA HIS * 30 . 19.443 49.198 -11.120 1.00 18.22 . 1 219 0.3612 0.0207 -0.0144 0.1689 -0.0112 0.145 30 . ATOM C C HIS * 30 . 19.269 47.830 -11.762 1.00 17.20 . 1 220 0.3556 0.022 0.0015 0.1649 -0.0054 0.117 30 . ATOM O O HIS * 30 . 18.461 47.578 -12.647 1.00 16.40 . 1 221 0.3089 0.0043 0.0146 0.1588 0.0055 0.1399 30 . ATOM C CB HIS * 30 A 18.297 50.130 -11.517 0.35 19.99 . 1 222 0.3672 0.039 0.0087 0.1757 -0.0079 0.1979 30 . ATOM C CB HIS * 30 B 18.331 50.149 -11.568 0.65 20.69 . 1 223 0.3694 0.0461 0.013 0.1805 0.0001 0.2167 30 . ATOM C CG HIS * 30 A 17.948 51.228 -10.563 0.35 20.83 . 1 224 0.3854 0.0382 0.0101 0.1862 -0.0153 0.2003 30 . ATOM C CG HIS * 30 B 18.246 51.407 -10.762 0.65 20.75 . 1 225 0.3814 0.0453 0.0063 0.1929 -0.0009 0.1948 30 . ATOM N ND1 HIS * 30 A 16.653 51.587 -10.259 0.35 20.51 . 1 226 0.3879 0.0457 0.0011 0.1866 -0.0241 0.1856 30 . ATOM N ND1 HIS * 30 B 19.273 52.041 -10.104 0.65 23.23 . 1 227 0.3779 0.0304 0.0138 0.2023 -0.0305 0.2807 30 . ATOM C CD2 HIS * 30 A 18.711 52.087 -9.847 0.35 21.71 . 1 228 0.3832 0.0328 0.0263 0.186 -0.034 0.2356 30 . ATOM C CD2 HIS * 30 B 17.178 52.226 -10.610 0.65 20.33 . 1 229 0.3716 0.0331 0.0358 0.1852 -0.005 0.1967 30 . ATOM C CE1 HIS * 30 A 16.651 52.590 -9.389 0.35 19.95 . 1 230 0.372 0.0304 -0.0014 0.1647 -0.0194 0.2025 30 . ATOM C CE1 HIS * 30 B 18.846 53.136 -9.488 0.65 21.73 . 1 231 0.3622 0.0251 0.0306 0.1895 -0.0129 0.2534 30 . ATOM N NE2 HIS * 30 A 17.897 52.909 -9.121 0.35 20.65 . 1 232 0.3645 0.0296 0.0222 0.1696 -0.0206 0.2311 30 . ATOM N NE2 HIS * 30 B 17.569 53.256 -9.819 0.65 21.31 . 1 233 0.3706 0.034 0.0193 0.2073 -0.0197 0.2119 31 . ATOM N N THR * 31 . 20.130 46.886 -11.381 1.00 17.35 . 1 234 0.3538 -0.0001 -0.0097 0.1519 0.0116 0.1372 31 . ATOM C CA THR * 31 . 20.243 45.583 -11.943 1.00 15.49 . 1 235 0.2979 -0.0037 0.0033 0.1621 0.0024 0.1141 31 . ATOM C C THR * 31 . 19.203 44.604 -11.427 1.00 14.64 . 1 236 0.2643 0.0131 0.0062 0.1541 0.0042 0.124 31 . ATOM O O THR * 31 . 18.343 44.911 -10.586 1.00 16.49 . 1 237 0.3132 0.0288 0.0353 0.17 0.0028 0.1279 31 . ATOM C CB THR * 31 . 21.632 44.940 -11.734 1.00 16.64 . 1 238 0.2817 -0.0118 0.0033 0.1809 0.0168 0.1538 31 . ATOM O OG1 THR * 31 . 21.633 44.585 -10.328 1.00 18.94 . 1 239 0.2971 0.0109 -0.0076 0.2479 0.0283 0.1569 31 . ATOM C CG2 THR * 31 . 22.770 45.863 -12.059 1.00 19.41 . 1 240 0.3172 -0.0449 0.0275 0.1957 -0.0234 0.2062 32 . ATOM N N LEU * 32 . 19.218 43.392 -11.989 1.00 14.70 . 1 241 0.269 0.0155 0.0462 0.1482 0.014 0.1276 32 . ATOM C CA LEU * 32 . 18.297 42.352 -11.566 1.00 13.24 . 1 242 0.2264 0.0279 0.0317 0.1389 0.0129 0.1253 32 . ATOM C C LEU * 32 . 18.870 41.404 -10.507 1.00 15.67 . 1 243 0.2786 0.0283 0.0136 0.1664 0.0299 0.1358 32 . ATOM O O LEU * 32 . 18.347 40.333 -10.270 1.00 18.07 . 1 244 0.3052 -0.0011 0.0021 0.1913 0.0683 0.1729 32 . ATOM C CB LEU * 32 . 17.782 41.558 -12.760 1.00 14.74 . 1 245 0.2771 0.0075 0.0329 0.1559 0.0181 0.1132 32 . ATOM C CG LEU * 32 . 17.143 42.345 -13.886 1.00 16.27 . 1 246 0.3139 0.0215 0.0031 0.1544 0.0145 0.1347 32 . ATOM C CD1 LEU * 32 . 16.520 41.412 -14.914 1.00 16.87 . 1 247 0.281 -0.0362 0.016 0.206 0.0194 0.1383 32 . ATOM C CD2 LEU * 32 . 16.151 43.377 -13.423 1.00 20.21 . 1 248 0.3502 0.0933 0.0207 0.2665 0.0136 0.1322 33 . ATOM N N GLN * 33 . 19.933 41.853 -9.852 1.00 15.92 . 1 249 0.3039 0.0228 -0.0025 0.1583 0.0214 0.1279 33 . ATOM C CA GLN * 33 . 20.487 41.143 -8.674 1.00 16.04 . 1 250 0.2955 0.0286 0.0039 0.1589 0.0235 0.1399 33 . ATOM C C GLN * 33 . 19.641 41.472 -7.431 1.00 16.11 . 1 251 0.296 0.0374 0.0023 0.165 0.0299 0.1358 33 . ATOM O O GLN * 33 . 19.069 42.547 -7.305 1.00 17.51 . 1 252 0.3183 0.0719 -0.0078 0.1919 0.0098 0.1387 33 . ATOM C CB GLN * 33 A 21.967 41.394 -8.495 0.56 19.11 . 1 253 0.2869 0.0279 -0.0046 0.2255 0.0327 0.1957 33 . ATOM C CB GLN * 33 B 21.852 41.778 -8.385 0.44 18.14 . 1 254 0.2889 0.0208 -0.0074 0.2125 0.0339 0.1707 33 . ATOM C CG GLN * 33 A 22.770 41.007 -9.714 0.56 22.51 . 1 255 0.3033 0.0436 0.0263 0.2963 0.0318 0.2346 33 . ATOM C CG GLN * 33 B 22.983 41.428 -9.300 0.44 20.59 . 1 256 0.2963 0.0264 0.0133 0.2509 0.045 0.2159 33 . ATOM C CD GLN * 33 A 24.162 41.581 -9.781 0.56 23.78 . 1 257 0.2772 0.0627 0.0098 0.3373 0.0493 0.2668 33 . ATOM C CD GLN * 33 B 23.366 39.978 -9.407 0.44 22.90 . 1 258 0.3038 0.0943 -0.0008 0.2887 0.0378 0.2562 33 . ATOM O OE1 GLN * 33 A 24.365 42.751 -10.143 0.56 29.70 . 1 259 0.3391 -0.0145 -0.0757 0.3063 -0.0027 0.4551 33 . ATOM O OE1 GLN * 33 B 23.978 39.572 -10.389 0.44 30.63 . 1 260 0.396 0.043 0.1148 0.3482 -0.0365 0.3908 33 . ATOM N NE2 GLN * 33 A 25.122 40.712 -9.503 0.56 28.14 . 1 261 0.3357 0.1325 -0.0307 0.4343 0.0177 0.2727 33 . ATOM N NE2 GLN * 33 B 23.066 39.194 -8.372 0.44 25.17 . 1 262 0.2927 0.0779 0.0458 0.2472 0.0823 0.3927 34 . ATOM N N LYS * 34 . 19.545 40.494 -6.521 1.00 17.34 . 1 263 0.2963 0.0443 0.0088 0.2011 0.0478 0.145 34 . ATOM C CA LYS * 34 . 18.741 40.606 -5.329 1.00 18.75 . 1 264 0.3189 0.0322 0.0246 0.2232 0.0487 0.1526 34 . ATOM C C LYS * 34 . 18.989 41.872 -4.538 1.00 17.40 . 1 265 0.2856 0.0688 0.0037 0.2295 0.0504 0.1295 34 . ATOM O O LYS * 34 . 18.051 42.597 -4.236 1.00 19.92 . 1 266 0.3209 0.0902 0.0218 0.2563 0.0487 0.1609 34 . ATOM C CB LYS * 34 A 18.998 39.378 -4.423 0.63 19.52 . 1 267 0.3255 0.0612 0.0307 0.2413 0.0607 0.1567 34 . ATOM C CB LYS * 34 B 18.688 39.300 -4.562 0.37 19.70 . 1 268 0.3188 0.0561 0.0345 0.2393 0.0698 0.172 34 . ATOM C CG LYS * 34 A 18.123 39.410 -3.175 0.63 19.98 . 1 269 0.2702 0.025 0.031 0.2898 0.0824 0.1804 34 . ATOM C CG LYS * 34 B 19.281 39.180 -3.183 0.37 22.82 . 1 270 0.3284 0.0755 0.0119 0.3169 0.0996 0.2003 34 . ATOM C CD LYS * 34 A 18.357 38.196 -2.288 0.63 25.20 . 1 271 0.3362 0.0689 0.0497 0.3713 0.15 0.2264 34 . ATOM C CD LYS * 34 B 19.131 37.748 -2.666 0.37 27.58 . 1 272 0.3983 0.0651 0.037 0.3719 0.1738 0.252 34 . ATOM C CE LYS * 34 A 19.669 38.282 -1.528 0.63 29.71 . 1 273 0.3877 0.0546 -0.0048 0.4453 0.2023 0.268 34 . ATOM C CE LYS * 34 B 20.493 37.069 -2.651 0.37 31.92 . 1 274 0.4684 0.1406 0.0589 0.404 0.2591 0.3103 34 . ATOM N NZ LYS * 34 A 20.264 36.960 -1.149 0.63 36.41 . 1 275 0.4534 0.1273 -0.0459 0.4922 0.1964 0.4035 34 . ATOM N NZ LYS * 34 B 20.890 36.566 -3.994 0.37 41.50 . 1 276 0.6865 0.2523 0.1849 0.4523 0.2389 0.399 35 . ATOM N N ALA * 35 . 20.233 42.197 -4.227 1.00 18.72 . 1 277 0.3124 0.0707 -0.0153 0.232 0.0144 0.1493 35 . ATOM C CA ALA * 35 . 20.532 43.345 -3.368 1.00 19.49 . 1 278 0.3615 0.0746 -0.0084 0.2432 0.0047 0.1177 35 . ATOM C C ALA * 35 . 20.148 44.659 -4.068 1.00 20.07 . 1 279 0.3755 0.0909 0.0059 0.2408 0.0037 0.1276 35 . ATOM O O ALA * 35 . 19.810 45.623 -3.379 1.00 22.90 . 1 280 0.4266 0.1127 -0.0096 0.2678 -0.0226 0.1542 35 . ATOM C CB ALA * 35 . 21.972 43.336 -2.933 1.00 23.92 . 1 281 0.4137 0.0703 -0.096 0.2661 -0.0134 0.2067 36 . ATOM N N ALA * 36 . 20.245 44.713 -5.416 1.00 18.41 . 1 282 0.3208 0.0584 -0.0217 0.238 0.0029 0.1235 36 . ATOM C CA ALA * 36 . 19.881 45.898 -6.172 1.00 18.89 . 1 283 0.341 0.0367 0.0008 0.2136 0.0126 0.1453 36 . ATOM C C ALA * 36 . 18.366 46.077 -6.121 1.00 17.62 . 1 284 0.3512 0.0677 0.0105 0.1767 0.0177 0.1252 36 . ATOM O O ALA * 36 . 17.801 47.113 -5.866 1.00 21.20 . 1 285 0.4008 0.0866 -0.0059 0.1883 0.0038 0.1965 36 . ATOM C CB ALA * 36 . 20.417 45.818 -7.582 1.00 19.37 . 1 286 0.3342 0.0272 0.0159 0.2271 0.0294 0.1567 37 . ATOM N N ILE * 37 . 17.648 44.938 -6.369 1.00 17.80 . 1 287 0.3272 0.0624 0.0064 0.192 0.0256 0.1403 37 . ATOM C CA ILE * 37 . 16.196 45.010 -6.301 1.00 18.49 . 1 288 0.3326 0.0765 0.0015 0.236 0.011 0.1168 37 . ATOM C C ILE * 37 . 15.693 45.477 -4.928 1.00 18.91 . 1 289 0.3351 0.0827 0.0087 0.2401 0.0163 0.1256 37 . ATOM O O ILE * 37 . 14.769 46.299 -4.798 1.00 23.86 . 1 290 0.4327 0.1682 -0.0159 0.306 -0.0247 0.1456 37 . ATOM C CB ILE * 37 . 15.585 43.683 -6.758 1.00 18.48 . 1 291 0.3111 0.0673 0.0149 0.2407 0.0204 0.1328 37 . ATOM C CG1 ILE * 37 . 15.852 43.386 -8.235 1.00 18.25 . 1 292 0.3015 -0.0012 0.0066 0.2535 0.0123 0.1215 37 . ATOM C CG2 ILE * 37 . 14.102 43.581 -6.434 1.00 21.20 . 1 293 0.3317 0.0636 0.0609 0.255 0.0832 0.1989 37 . ATOM C CD1 ILE * 37 . 15.647 41.945 -8.658 1.00 22.91 . 1 294 0.4006 -0.0884 0.0337 0.2873 -0.0164 0.1609 38 . ATOM N N GLU * 38 . 16.298 44.918 -3.872 1.00 20.63 . 1 295 0.3567 0.1066 0.0118 0.2898 0.0063 0.1182 38 . ATOM C CA GLU * 38 . 15.901 45.242 -2.513 1.00 25.91 . 1 296 0.4799 0.1703 0.0161 0.3576 -0.0004 0.1227 38 . ATOM C C GLU * 38 . 16.059 46.748 -2.259 1.00 27.90 . 1 297 0.5301 0.1901 0.0047 0.3556 -0.0373 0.1482 38 . ATOM O O GLU * 38 . 15.231 47.292 -1.535 1.00 31.96 . 1 298 0.555 0.2393 -0.0065 0.4499 -0.0709 0.1795 38 . ATOM C CB GLU * 38 . 16.766 44.481 -1.504 1.00 27.72 . 1 299 0.5066 0.1826 0.0131 0.3941 0.0239 0.1263 38 . ATOM C CG GLU * 38 . 16.561 42.987 -1.369 1.00 31.29 . 1 300 0.5643 0.1607 0.0357 0.4123 0.0808 0.1828 38 . ATOM C CD GLU * 38 . 17.433 42.238 -0.386 1.00 34.70 . 1 301 0.5972 0.1527 0.0138 0.4441 0.1348 0.2447 38 . ATOM O OE1 GLU * 38 . 18.506 42.737 0.014 1.00 39.09 . 1 302 0.5593 0.1847 -0.0236 0.4836 0.1553 0.4057 38 . ATOM O OE2 GLU * 38 . 17.077 41.096 0.055 1.00 43.54 . 1 303 0.7244 0.1354 -0.0172 0.4527 0.1949 0.4362 39 . ATOM N N GLN * 39 . 17.084 47.372 -2.875 1.00 27.54 . 1 304 0.5401 0.163 -0.0371 0.3354 -0.0137 0.1452 39 . ATOM C CA GLN * 39 . 17.316 48.805 -2.691 1.00 30.19 . 1 305 0.545 0.1558 -0.1166 0.3528 -0.0447 0.221 39 . ATOM C C GLN * 39 . 16.495 49.735 -3.603 1.00 27.80 . 1 306 0.5334 0.1719 -0.0995 0.2895 -0.0856 0.2072 39 . ATOM O O GLN * 39 . 16.014 50.800 -3.185 1.00 28.04 . 1 307 0.5046 0.1447 -0.041 0.3018 -0.101 0.2326 39 . ATOM C CB GLN * 39 . 18.801 49.146 -2.865 1.00 33.72 . 1 308 0.5416 0.1214 -0.1877 0.4159 -0.1024 0.2919 39 . ATOM C CG GLN * 39 . 19.798 48.539 -1.868 1.00 38.88 . 1 309 0.5901 0.1256 -0.2243 0.5201 -0.0586 0.3306 39 . ATOM C CD GLN * 39 . 19.543 49.050 -0.457 1.00 38.02 . 1 310 0.5431 0.1434 -0.2634 0.5272 -0.083 0.3386 39 . ATOM O OE1 GLN * 39 . 19.493 50.257 -0.273 1.00 43.96 . 1 311 0.644 0.0541 -0.2502 0.5356 -0.1375 0.4494 39 . ATOM N NE2 GLN * 39 . 19.286 48.206 0.538 1.00 40.25 . 1 312 0.5445 0.0817 -0.1355 0.5845 -0.1007 0.3624 40 . ATOM N N PHE * 40 . 16.339 49.357 -4.888 1.00 26.47 . 1 313 0.4969 0.1417 -0.1237 0.268 -0.0887 0.216 40 . ATOM C CA PHE * 40 . 15.827 50.278 -5.889 1.00 26.50 . 1 314 0.51 0.1287 -0.111 0.2536 -0.0728 0.2186 40 . ATOM C C PHE * 40 . 14.442 49.989 -6.444 1.00 27.04 . 1 315 0.5224 0.1298 -0.1306 0.2435 -0.0699 0.2362 40 . ATOM O O PHE * 40 . 13.886 50.878 -7.107 1.00 31.52 . 1 316 0.5482 0.0927 -0.2159 0.2118 -0.05 0.408 40 . ATOM C CB PHE * 40 . 16.833 50.264 -7.056 1.00 27.87 . 1 317 0.5552 0.1017 -0.0762 0.2363 -0.0996 0.2412 40 . ATOM C CG PHE * 40 . 18.223 50.749 -6.708 1.00 30.27 . 1 318 0.5607 0.0771 -0.054 0.313 -0.1129 0.248 40 . ATOM C CD1 PHE * 40 . 18.431 51.975 -6.080 1.00 32.59 . 1 319 0.5375 0.0457 -0.0473 0.3215 -0.1379 0.3488 40 . ATOM C CD2 PHE * 40 . 19.287 49.921 -7.068 1.00 28.99 . 1 320 0.5417 0.0629 -0.0517 0.2793 -0.0661 0.2533 40 . ATOM C CE1 PHE * 40 . 19.745 52.329 -5.825 1.00 36.15 . 1 321 0.5358 0.0333 -0.0531 0.4052 -0.1309 0.3988 40 . ATOM C CE2 PHE * 40 . 20.595 50.224 -6.759 1.00 33.67 . 1 322 0.5387 0.023 -0.0266 0.3492 -0.0666 0.3599 40 . ATOM C CZ PHE * 40 . 20.765 51.436 -6.118 1.00 35.47 . 1 323 0.5174 0.0125 -0.0327 0.398 -0.1265 0.399 41 . ATOM N N LEU * 41 . 13.953 48.755 -6.237 1.00 24.88 . 1 324 0.4929 0.1295 -0.0769 0.2532 -0.0505 0.1758 41 . ATOM C CA LEU * 41 . 12.616 48.446 -6.754 1.00 23.83 . 1 325 0.4463 0.156 -0.0321 0.245 -0.0443 0.1917 41 . ATOM C C LEU * 41 . 11.612 48.873 -5.709 1.00 26.84 . 1 326 0.5189 0.1795 -0.0042 0.2802 -0.0389 0.1956 41 . ATOM O O LEU * 41 . 11.694 48.474 -4.540 1.00 26.32 . 1 327 0.46 0.16 -0.0208 0.3208 -0.0536 0.1947 41 . ATOM C CB LEU * 41 . 12.463 46.955 -7.062 1.00 22.14 . 1 328 0.4313 0.131 -0.0258 0.2512 -0.0242 0.1381 41 . ATOM C CG LEU * 41 . 11.087 46.539 -7.551 1.00 21.93 . 1 329 0.4076 0.1255 0.0023 0.2768 -0.0126 0.1283 41 . ATOM C CD1 LEU * 41 . 10.732 47.206 -8.912 1.00 23.72 . 1 330 0.3694 0.0808 -0.0075 0.3475 0.0443 0.1621 41 . ATOM C CD2 LEU * 41 . 10.891 45.053 -7.729 1.00 23.14 . 1 331 0.4118 0.0873 0.0752 0.2797 -0.0151 0.1661 42 . ATOM N N ASP * 42 . 10.832 49.896 -6.092 1.00 27.27 . 1 332 0.4739 0.1974 0.0179 0.3327 -0.0483 0.2039 42 . ATOM C CA ASP * 42 . 9.794 50.401 -5.215 1.00 29.11 . 1 333 0.3913 0.1674 0.0198 0.432 -0.0447 0.2555 42 . ATOM C C ASP * 42 . 8.960 49.177 -4.783 1.00 28.76 . 1 334 0.3398 0.1666 -0.0545 0.4247 -0.0279 0.3014 42 . ATOM O O ASP * 42 . 8.538 48.479 -5.710 1.00 39.70 . 1 335 0.5279 0.1424 -0.0116 0.4886 -0.1959 0.4546 42 . ATOM C CB ASP * 42 A 8.949 51.480 -5.894 0.63 30.75 . 1 336 0.3244 0.1502 0.0338 0.4389 0.0018 0.3762 42 . ATOM C CB ASP * 42 B 8.842 51.167 -6.207 0.37 32.01 . 1 337 0.3648 0.1478 0.0108 0.4634 0.0245 0.3579 42 . ATOM C CG ASP * 42 A 9.709 52.743 -6.252 0.63 35.46 . 1 338 0.4024 0.1543 0.1195 0.4505 0.0317 0.4609 42 . ATOM C CG ASP * 42 B 8.017 52.039 -5.266 0.37 32.08 . 1 339 0.3498 0.1553 0.0149 0.4536 0.0283 0.3855 42 . ATOM O OD1 ASP * 42 A 10.830 52.945 -5.723 0.63 38.65 . 1 340 0.5013 0.0339 0.0566 0.4206 0.0122 0.5102 42 . ATOM O OD1 ASP * 42 B 8.555 52.166 -4.145 0.37 26.79 . 1 341 0.3386 0.0408 0.0098 0.2404 0.0083 0.4136 42 . ATOM O OD2 ASP * 42 A 9.252 53.519 -7.113 0.63 42.52 . 1 342 0.4062 0.2236 0.1853 0.5524 0.1646 0.6169 42 . ATOM O OD2 ASP * 42 B 6.928 52.454 -5.636 0.37 40.79 . 1 343 0.5163 0.3417 -0.0121 0.5742 0.1482 0.4211 43 . ATOM N N GLY * 43 . 8.828 48.790 -3.538 1.00 35.12 . 1 344 0.3456 0.1832 0.0669 0.5925 0.0563 0.3635 43 . ATOM C CA GLY * 43 . 8.110 47.547 -3.143 1.00 31.54 . 1 345 0.3107 0.1984 0.0701 0.5487 -0.0131 0.3093 43 . ATOM C C GLY * 43 . 9.059 46.429 -2.712 1.00 32.30 . 1 346 0.3615 0.2056 0.0261 0.5836 0.0077 0.2519 43 . ATOM O O GLY * 43 . 8.759 45.427 -2.032 1.00 38.51 . 1 347 0.5515 0.234 0.1134 0.572 0.0149 0.3034 44 . ATOM N N GLY * 44 . 10.347 46.420 -3.111 1.00 31.33 . 1 348 0.3714 0.2761 0.0272 0.5954 -0.0467 0.1942 44 . ATOM C CA GLY * 44 . 11.280 45.416 -2.606 1.00 32.21 . 1 349 0.4191 0.2712 0.0396 0.5873 0.0043 0.1871 44 . ATOM C C GLY * 44 . 11.372 44.117 -3.374 1.00 30.46 . 1 350 0.4445 0.2437 0.0679 0.5327 0.0581 0.1516 44 . ATOM O O GLY * 44 . 10.803 43.969 -4.438 1.00 27.30 . 1 351 0.3825 0.2151 0.0737 0.4656 0.0746 0.1637 45 . ATOM N N PHE * 45 . 12.106 43.149 -2.834 1.00 31.19 . 1 352 0.4566 0.2674 0.0663 0.5732 0.0584 0.1261 45 . ATOM C CA PHE * 45 . 12.334 41.872 -3.507 1.00 28.54 . 1 353 0.3604 0.2016 0.1463 0.504 0.1046 0.1934 45 . ATOM C C PHE * 45 . 11.222 40.860 -3.205 1.00 30.24 . 1 354 0.2954 0.2236 0.1241 0.5783 0.2049 0.247 45 . ATOM O O PHE * 45 . 11.257 40.083 -2.223 1.00 35.42 . 1 355 0.3037 0.1625 0.1001 0.7348 0.2776 0.2741 45 . ATOM C CB PHE * 45 . 13.675 41.282 -3.137 1.00 24.63 . 1 356 0.3479 0.1098 0.0496 0.388 0.0437 0.1769 45 . ATOM C CG PHE * 45 . 14.106 39.986 -3.775 1.00 23.63 . 1 357 0.3254 0.1431 0.0497 0.3826 0.0839 0.1676 45 . ATOM C CD1 PHE * 45 . 14.262 39.933 -5.137 1.00 23.32 . 1 358 0.3621 0.0668 0.0431 0.3362 0.0574 0.1658 45 . ATOM C CD2 PHE * 45 . 14.331 38.824 -3.065 1.00 24.41 . 1 359 0.3129 0.0866 0.0411 0.3778 0.1081 0.2138 45 . ATOM C CE1 PHE * 45 . 14.665 38.822 -5.830 1.00 22.86 . 1 360 0.3086 0.0609 0.0819 0.3414 0.0631 0.197 45 . ATOM C CE2 PHE * 45 . 14.702 37.688 -3.756 1.00 26.18 . 1 361 0.3522 0.0924 0.0667 0.3565 0.1228 0.2616 45 . ATOM C CZ PHE * 45 . 14.877 37.649 -5.123 1.00 24.42 . 1 362 0.3348 0.0174 0.0524 0.3109 0.0634 0.2591 46 . ATOM N N ASN * 46 . 10.128 40.977 -3.915 1.00 32.78 . 1 363 0.3271 0.1986 0.105 0.6919 0.1734 0.1955 46 . ATOM C CA ASN * 46 . 8.889 40.257 -3.786 1.00 36.75 . 1 364 0.3367 0.1548 0.1126 0.7895 0.2194 0.2354 46 . ATOM C C ASN * 46 . 8.242 40.111 -5.169 1.00 33.28 . 1 365 0.3201 0.1406 0.1266 0.6787 0.1896 0.2345 46 . ATOM O O ASN * 46 . 8.417 41.005 -6.008 1.00 31.52 . 1 366 0.2601 0.0932 0.0874 0.6789 0.1916 0.2291 46 . ATOM C CB ASN * 46 . 7.858 40.986 -2.855 1.00 45.23 . 1 367 0.481 0.0386 0.2869 0.9095 0.1244 0.2857 46 . ATOM C CG ASN * 46 . 8.444 41.285 -1.515 1.00 53.11 . 1 368 0.6158 0.1558 0.1563 0.9518 0.0149 0.4005 46 . ATOM O OD1 ASN * 46 . 8.525 42.384 -0.977 1.00 66.40 . 1 369 0.7883 0.2957 0.2984 1.1499 -0.2465 0.5224 46 . ATOM N ND2 ASN * 46 . 8.973 40.217 -0.900 1.00 68.36 . 1 370 0.8107 0.2211 0.0044 1.1434 0.1515 0.579 47 . ATOM N N ILE * 47 . 7.608 39.003 -5.445 1.00 31.59 . 1 371 0.2291 0.1913 0.1244 0.6209 0.2311 0.3206 47 . ATOM C CA ILE * 47 . 6.964 38.832 -6.727 1.00 28.94 . 1 372 0.2125 0.1558 0.1531 0.5437 0.1948 0.3162 47 . ATOM C C ILE * 47 . 5.962 39.925 -7.069 1.00 28.73 . 1 373 0.2874 0.2058 0.1193 0.5627 0.1446 0.2144 47 . ATOM O O ILE * 47 . 5.993 40.337 -8.223 1.00 28.12 . 1 374 0.2791 0.1525 0.1431 0.527 0.1589 0.2361 47 . ATOM C CB ILE * 47 . 6.301 37.443 -6.830 1.00 33.78 . 1 375 0.2732 0.1024 0.1307 0.5648 0.2842 0.4138 47 . ATOM C CG1 ILE * 47 . 7.234 36.256 -6.825 1.00 35.75 . 1 376 0.3364 0.0902 0.1707 0.5225 0.253 0.466 47 . ATOM C CG2 ILE * 47 . 5.340 37.439 -8.013 1.00 38.39 . 1 377 0.3154 -0.0008 0.0794 0.6356 0.2786 0.4714 47 . ATOM C CD1 ILE * 47 . 7.942 35.979 -8.116 1.00 37.03 . 1 378 0.3649 0.055 0.0935 0.5701 0.095 0.4371 48 . ATOM N N GLU * 48 . 5.119 40.333 -6.109 1.00 29.64 . 1 379 0.2485 0.2017 0.1567 0.5973 0.2005 0.2526 48 . ATOM C CA GLU * 48 . 4.132 41.350 -6.502 1.00 31.74 . 1 380 0.3055 0.2397 0.1707 0.5922 0.1836 0.2785 48 . ATOM C C GLU * 48 . 4.863 42.622 -6.890 1.00 27.61 . 1 381 0.2826 0.2299 0.1375 0.5595 0.1158 0.181 48 . ATOM O O GLU * 48 . 4.280 43.389 -7.705 1.00 27.92 . 1 382 0.2692 0.195 0.1221 0.523 0.1199 0.2425 48 . ATOM C CB GLU * 48 A 3.134 41.513 -5.342 0.60 35.24 . 1 383 0.385 0.2582 0.2417 0.5887 0.1887 0.3324 48 . ATOM C CB GLU * 48 B 3.054 41.666 -5.484 0.40 35.56 . 1 384 0.3817 0.2581 0.2461 0.5916 0.1912 0.3443 48 . ATOM C CG GLU * 48 A 2.733 40.136 -4.819 0.60 40.28 . 1 385 0.4634 0.2219 0.2742 0.6113 0.2094 0.4179 48 . ATOM C CG GLU * 48 B 3.011 41.087 -4.110 0.40 35.94 . 1 386 0.444 0.214 0.2301 0.5727 0.1542 0.3152 48 . ATOM C CD GLU * 48 A 3.420 39.927 -3.465 0.60 39.47 . 1 387 0.4828 0.2465 0.2998 0.5876 0.2373 0.3923 48 . ATOM C CD GLU * 48 B 3.668 41.833 -2.980 0.40 37.18 . 1 388 0.4686 0.1485 0.2113 0.541 0.1663 0.3682 48 . ATOM O OE1 GLU * 48 A 4.664 39.738 -3.496 0.60 37.58 . 1 389 0.4398 0.1416 0.2837 0.6201 0.1504 0.3327 48 . ATOM O OE1 GLU * 48 B 4.223 42.919 -3.223 0.40 37.99 . 1 390 0.5524 0.2025 0.1198 0.4869 0.2721 0.3686 48 . ATOM O OE2 GLU * 48 B 3.739 41.355 -1.834 0.40 29.72 . 1 391 0.3278 0.0282 0.2215 0.4237 0.1265 0.3499 48 . ATOM O OE2 GLU * 48 A 2.819 39.905 -2.380 0.60 33.01 . 1 392 0.4577 0.1247 0.311 0.3632 0.0557 0.4021 49 . ATOM N N ALA * 49 . 5.982 42.976 -6.276 1.00 30.69 . 1 393 0.312 0.2397 0.1222 0.6334 0.0503 0.1918 49 . ATOM C CA ALA * 49 . 6.648 44.227 -6.659 1.00 27.88 . 1 394 0.2839 0.237 0.055 0.5948 -0.0035 0.1543 49 . ATOM C C ALA * 49 . 7.233 44.112 -8.072 1.00 24.13 . 1 395 0.2662 0.1947 0.0383 0.4858 0.0008 0.1423 49 . ATOM O O ALA * 49 . 7.116 45.083 -8.811 1.00 25.59 . 1 396 0.3515 0.2141 0.0305 0.4486 -0.0332 0.1482 49 . ATOM C CB ALA * 49 . 7.763 44.563 -5.696 1.00 31.79 . 1 397 0.2982 0.2364 0.0326 0.7503 0.039 0.1294 50 . ATOM N N ILE * 50 . 7.664 42.919 -8.420 1.00 22.34 . 1 398 0.231 0.1362 0.0897 0.435 0.0349 0.162 50 . ATOM C CA ILE * 50 . 8.175 42.658 -9.797 1.00 20.61 . 1 399 0.244 0.136 0.1102 0.3558 0.063 0.1641 50 . ATOM C C ILE * 50 . 7.084 42.732 -10.845 1.00 20.16 . 1 400 0.277 0.1187 0.0781 0.3065 0.0455 0.1635 50 . ATOM O O ILE * 50 . 7.158 43.449 -11.829 1.00 19.74 . 1 401 0.2928 0.0975 0.0895 0.2981 0.0176 0.1405 50 . ATOM C CB ILE * 50 . 8.959 41.365 -9.787 1.00 20.81 . 1 402 0.2323 0.1229 0.1106 0.3463 0.085 0.1925 50 . ATOM C CG1 ILE * 50 . 10.217 41.381 -8.936 1.00 20.94 . 1 403 0.2496 0.1328 0.1051 0.3393 0.0816 0.187 50 . ATOM C CG2 ILE * 50 . 9.425 41.027 -11.226 1.00 20.83 . 1 404 0.2472 0.0501 0.1078 0.3059 -0.0069 0.2188 50 . ATOM C CD1 ILE * 50 . 10.876 40.084 -8.649 1.00 28.69 . 1 405 0.2949 0.2388 0.153 0.4704 0.1779 0.298 51 . ATOM N N VAL * 51 . 5.967 42.021 -10.518 1.00 21.04 . 1 406 0.2348 0.1554 0.1139 0.3611 0.0793 0.1838 51 . ATOM C CA VAL * 51 . 4.785 42.161 -11.350 1.00 21.92 . 1 407 0.2228 0.1464 0.1184 0.3792 0.0969 0.2101 51 . ATOM C C VAL * 51 . 4.358 43.582 -11.621 1.00 19.30 . 1 408 0.1873 0.1168 0.072 0.3575 0.0618 0.1706 51 . ATOM O O VAL * 51 . 3.993 43.984 -12.703 1.00 20.62 . 1 409 0.2581 0.1239 0.08 0.3373 0.0568 0.1685 51 . ATOM C CB VAL * 51 . 3.638 41.258 -10.847 1.00 22.90 . 1 410 0.2486 0.1251 0.1167 0.3798 0.0847 0.2201 51 . ATOM C CG1 VAL * 51 . 2.366 41.526 -11.631 1.00 26.59 . 1 411 0.2423 0.1202 0.0897 0.4237 0.0941 0.3192 51 . ATOM C CG2 VAL * 51 . 4.117 39.824 -10.843 1.00 28.29 . 1 412 0.3038 0.1456 0.1658 0.4014 0.1796 0.3433 52 . ATOM N N TYR * 52 . 4.194 44.350 -10.487 1.00 22.35 . 1 413 0.2435 0.1865 0.0773 0.4207 0.0676 0.1641 52 . ATOM C CA TYR * 52 . 3.694 45.703 -10.563 1.00 22.94 . 1 414 0.2659 0.1698 0.0945 0.4125 0.0219 0.1718 52 . ATOM C C TYR * 52 . 4.513 46.521 -11.531 1.00 18.89 . 1 415 0.2396 0.1543 0.0624 0.3347 -0.0332 0.1257 52 . ATOM O O TYR * 52 . 3.958 47.287 -12.368 1.00 20.88 . 1 416 0.2772 0.1407 0.0499 0.3242 -0.0085 0.1722 52 . ATOM C CB TYR * 52 . 3.641 46.227 -9.110 1.00 26.07 . 1 417 0.2781 0.1534 0.1091 0.5081 -0.0001 0.1801 52 . ATOM C CG TYR * 52 . 2.900 47.537 -9.085 1.00 28.55 . 1 418 0.3262 0.1843 0.1059 0.5293 -0.0654 0.2024 52 . ATOM C CD1 TYR * 52 . 3.555 48.728 -9.281 1.00 28.15 . 1 419 0.3137 0.1855 0.0137 0.5002 -0.1097 0.2293 52 . ATOM C CD2 TYR * 52 . 1.523 47.569 -8.843 1.00 30.75 . 1 420 0.3265 0.1957 0.1067 0.5619 -0.0789 0.2509 52 . ATOM C CE1 TYR * 52 . 2.860 49.918 -9.247 1.00 30.93 . 1 421 0.3403 0.207 -0.0142 0.5183 -0.1632 0.2877 52 . ATOM C CE2 TYR * 52 . 0.808 48.753 -8.848 1.00 31.49 . 1 422 0.3365 0.2131 0.0435 0.5887 -0.1642 0.2419 52 . ATOM C CZ TYR * 52 . 1.489 49.932 -9.060 1.00 31.37 . 1 423 0.3305 0.2243 -0.0673 0.534 -0.208 0.2981 52 . ATOM O OH TYR * 52 . 0.834 51.120 -9.042 1.00 40.84 . 1 424 0.4043 0.2703 -0.0585 0.5641 -0.3192 0.5449 53 . ATOM N N GLN * 53 . 5.837 46.390 -11.432 1.00 21.18 . 1 425 0.2454 0.1416 0.0642 0.3567 -0.0556 0.1828 53 . ATOM C CA GLN * 53 . 6.711 47.180 -12.332 1.00 20.74 . 1 426 0.2613 0.1114 0.0476 0.3461 -0.0697 0.1609 53 . ATOM C C GLN * 53 . 6.718 46.680 -13.757 1.00 17.57 . 1 427 0.248 0.1131 0.0307 0.2486 -0.0407 0.1544 53 . ATOM O O GLN * 53 . 6.663 47.504 -14.669 1.00 18.01 . 1 428 0.2491 0.0828 0.0296 0.2378 -0.0338 0.1805 53 . ATOM C CB GLN * 53 . 8.163 47.265 -11.810 1.00 22.73 . 1 429 0.2727 0.0774 0.0364 0.4058 -0.0738 0.1636 53 . ATOM C CG GLN * 53 . 9.007 48.242 -12.658 1.00 22.72 . 1 430 0.2709 0.0954 0.02 0.3852 -0.0373 0.186 53 . ATOM C CD GLN * 53 . 10.100 48.910 -11.861 1.00 20.54 . 1 431 0.2737 0.1013 0.0248 0.3443 -0.0149 0.1431 53 . ATOM O OE1 GLN * 53 . 11.282 48.887 -12.232 1.00 24.86 . 1 432 0.2969 0.0294 0.0747 0.3649 -0.0641 0.2593 53 . ATOM N NE2 GLN * 53 . 9.724 49.650 -10.856 1.00 24.06 . 1 433 0.3504 0.094 0.0526 0.3076 -0.054 0.2337 54 . ATOM N N ILE * 54 . 6.496 45.390 -13.970 1.00 16.88 . 1 434 0.2243 0.0727 0.0706 0.2569 -0.0148 0.1445 54 . ATOM C CA ILE * 54 . 6.258 44.901 -15.319 1.00 16.62 . 1 435 0.2321 0.0675 0.0675 0.2306 -0.0221 0.1531 54 . ATOM C C ILE * 54 . 4.991 45.455 -15.951 1.00 16.29 . 1 436 0.2245 0.0473 0.058 0.2308 -0.0121 0.1483 54 . ATOM O O ILE * 54 . 4.954 45.927 -17.086 1.00 17.16 . 1 437 0.2275 0.0491 0.0504 0.2495 -0.0164 0.1588 54 . ATOM C CB ILE * 54 . 6.321 43.379 -15.356 1.00 17.30 . 1 438 0.2388 0.057 0.1011 0.2326 0.001 0.1698 54 . ATOM C CG1 ILE * 54 . 7.662 42.795 -14.984 1.00 17.22 . 1 439 0.2748 0.064 0.0759 0.2057 -0.009 0.1575 54 . ATOM C CG2 ILE * 54 . 5.924 42.832 -16.715 1.00 18.80 . 1 440 0.2566 0.0334 0.0547 0.2193 -0.026 0.2207 54 . ATOM C CD1 ILE * 54 . 7.724 41.368 -14.614 1.00 22.91 . 1 441 0.3615 0.1125 0.1496 0.2225 0.023 0.2649 55 . ATOM N N GLU * 55 . 3.880 45.394 -15.181 1.00 18.85 . 1 442 0.252 0.1248 0.0795 0.272 0.0015 0.1745 55 . ATOM C CA GLU * 55 . 2.590 45.885 -15.659 1.00 18.79 . 1 443 0.234 0.1029 0.0748 0.2649 -0.016 0.1973 55 . ATOM C C GLU * 55 . 2.551 47.338 -16.046 1.00 17.33 . 1 444 0.2155 0.0955 0.0286 0.2672 -0.0105 0.1595 55 . ATOM O O GLU * 55 . 2.005 47.749 -17.053 1.00 21.02 . 1 445 0.2578 0.0921 -0.0072 0.3123 0 0.2087 55 . ATOM C CB GLU * 55 . 1.456 45.479 -14.741 1.00 21.65 . 1 446 0.267 0.1176 0.1083 0.3087 0.0216 0.2265 55 . ATOM C CG GLU * 55 . 1.161 44.001 -14.650 1.00 25.50 . 1 447 0.3056 0.1305 0.1528 0.3129 0.0772 0.3263 55 . ATOM C CD GLU * 55 . 0.149 43.591 -13.601 1.00 27.57 . 1 448 0.246 0.0981 0.1363 0.3842 0.0876 0.3915 55 . ATOM O OE1 GLU * 55 . -0.158 44.425 -12.737 1.00 35.04 . 1 449 0.3855 0.0858 0.2387 0.5258 0.045 0.3872 55 . ATOM O OE2 GLU * 55 . -0.287 42.410 -13.643 1.00 40.59 . 1 450 0.3402 -0.036 0.2041 0.4723 0.0572 0.6917 56 . ATOM N N ASN * 56 . 3.104 48.133 -15.073 1.00 18.66 . 1 451 0.2145 0.0985 0.0394 0.2841 -0.0409 0.193 56 . ATOM C CA ASN * 56 . 2.927 49.566 -15.101 1.00 20.29 . 1 452 0.2484 0.1051 0.0165 0.2857 -0.0606 0.2179 56 . ATOM C C ASN * 56 . 4.111 50.360 -15.632 1.00 19.25 . 1 453 0.2545 0.1103 0.0029 0.2564 -0.0431 0.2024 56 . ATOM O O ASN * 56 . 3.969 51.509 -16.034 1.00 22.94 . 1 454 0.3385 0.1251 0.0116 0.2682 -0.0212 0.2432 56 . ATOM C CB ASN * 56 . 2.634 50.085 -13.673 1.00 21.56 . 1 455 0.2723 0.123 0.0255 0.305 -0.0625 0.2218 56 . ATOM C CG ASN * 56 . 1.273 49.592 -13.210 1.00 23.64 . 1 456 0.252 0.1491 0.029 0.3754 -0.0432 0.2485 56 . ATOM O OD1 ASN * 56 . 0.253 50.003 -13.747 1.00 32.37 . 1 457 0.2667 0.1822 -0.0079 0.5466 0.0018 0.3864 56 . ATOM N ND2 ASN * 56 . 1.239 48.625 -12.307 1.00 24.12 . 1 458 0.2937 0.0813 0.0325 0.3903 -0.0593 0.2099 57 . ATOM N N GLY * 57 . 5.237 49.698 -15.820 1.00 18.66 . 1 459 0.2417 0.0808 0.011 0.2405 -0.0443 0.2095 57 . ATOM C CA GLY * 57 . 6.460 50.367 -16.223 1.00 18.85 . 1 460 0.2539 0.0626 0.0044 0.2584 -0.042 0.1862 57 . ATOM C C GLY * 57 . 6.973 51.303 -15.146 1.00 18.69 . 1 461 0.3019 0.0563 0.034 0.2097 -0.0402 0.1808 57 . ATOM O O GLY * 57 . 6.395 51.479 -14.054 1.00 22.69 . 1 462 0.3185 0.0619 0.0733 0.3001 -0.0797 0.2222 58 . ATOM N N LYS * 58 . 8.128 51.915 -15.419 1.00 18.10 . 1 463 0.2804 0.0608 0.008 0.2168 -0.0253 0.1733 58 . ATOM C CA LYS * 58 . 8.685 52.925 -14.535 1.00 21.31 . 1 464 0.3117 0.0536 -0.0288 0.2596 -0.0486 0.2185 58 . ATOM C C LYS * 58 . 9.747 53.694 -15.308 1.00 19.74 . 1 465 0.3078 0.0613 -0.0447 0.2041 -0.0507 0.2196 58 . ATOM O O LYS * 58 . 10.732 53.112 -15.756 1.00 19.94 . 1 466 0.3658 0.0789 0.0033 0.1957 -0.0256 0.1774 58 . ATOM C CB LYS * 58 A 9.210 52.395 -13.201 0.43 22.82 . 1 467 0.32 0.002 -0.0544 0.2894 -0.0269 0.2363 58 . ATOM C CB LYS * 58 B 9.395 52.287 -13.311 0.57 21.94 . 1 468 0.2988 0.0176 -0.0373 0.283 -0.0259 0.2313 58 . ATOM C CG LYS * 58 A 9.124 53.453 -12.093 0.43 25.31 . 1 469 0.3417 -0.0355 -0.0906 0.3408 -0.0708 0.2556 58 . ATOM C CG LYS * 58 B 10.094 53.362 -12.486 0.57 25.00 . 1 470 0.3228 -0.0073 -0.0564 0.3367 -0.0482 0.2668 58 . ATOM C CD LYS * 58 A 8.979 52.882 -10.715 0.43 29.59 . 1 471 0.4457 0.0302 -0.0226 0.3888 -0.0663 0.2619 58 . ATOM C CD LYS * 58 B 10.181 53.129 -11.012 0.57 27.15 . 1 472 0.3932 -0.0417 -0.0459 0.3478 -0.0628 0.265 58 . ATOM C CE LYS * 58 A 7.590 52.507 -10.269 0.43 31.62 . 1 473 0.4785 0.0684 0.073 0.3781 -0.0919 0.3151 58 . ATOM C CE LYS * 58 B 10.657 54.333 -10.215 0.57 31.04 . 1 474 0.505 -0.026 -0.0656 0.3455 -0.0903 0.2997 58 . ATOM N NZ LYS * 58 A 7.308 52.918 -8.847 0.43 33.27 . 1 475 0.5206 0.1058 0.0472 0.371 -0.1554 0.3412 58 . ATOM N NZ LYS * 58 B 11.682 54.047 -9.169 0.57 30.25 . 1 476 0.5379 -0.0934 -0.0832 0.2925 -0.0559 0.2904 59 . ATOM N N GLY * 59 . 9.570 55.002 -15.474 1.00 23.45 . 1 477 0.3778 0.1002 -0.0039 0.2166 -0.0387 0.2746 59 . ATOM C CA GLY * 59 . 10.600 55.780 -16.122 1.00 24.09 . 1 478 0.4397 0.0723 0.0012 0.1695 -0.0552 0.2836 59 . ATOM C C GLY * 59 . 10.833 55.337 -17.564 1.00 20.75 . 1 479 0.3472 0.0606 -0.0278 0.1577 -0.0381 0.2641 59 . ATOM O O GLY * 59 . 9.916 55.295 -18.383 1.00 24.06 . 1 480 0.3375 0.0796 -0.0347 0.27 0.0065 0.2841 60 . ATOM N N ALA * 60 . 12.074 54.951 -17.839 1.00 19.12 . 1 481 0.3223 0.0235 -0.0275 0.1382 -0.01 0.2479 60 . ATOM C CA ALA * 60 . 12.487 54.467 -19.134 1.00 17.12 . 1 482 0.2844 0.0285 -0.0324 0.1431 0.0388 0.2068 60 . ATOM C C ALA * 60 . 12.143 53.007 -19.400 1.00 15.30 . 1 483 0.2533 0.0368 -0.0105 0.1406 0.0229 0.173 60 . ATOM O O ALA * 60 . 12.356 52.492 -20.484 1.00 17.07 . 1 484 0.2997 0.0405 0.0154 0.1629 0.0306 0.1699 60 . ATOM C CB ALA * 60 . 13.955 54.664 -19.402 1.00 20.12 . 1 485 0.2925 -0.0159 -0.0322 0.2023 0.0547 0.2508 61 . ATOM N N MET * 61 . 11.616 52.310 -18.367 1.00 15.48 . 1 486 0.287 0.0356 0.0014 0.1365 -0.0003 0.1501 61 . ATOM C CA MET * 61 . 11.150 50.952 -18.582 1.00 13.70 . 1 487 0.2375 0.0355 0.0081 0.1394 0.0031 0.1309 61 . ATOM C C MET * 61 . 9.702 50.982 -19.072 1.00 14.38 . 1 488 0.2425 0.0487 0.0088 0.1489 -0.0026 0.1414 61 . ATOM O O MET * 61 . 8.816 51.495 -18.350 1.00 15.90 . 1 489 0.2482 0.0724 -0.0069 0.1757 -0.0195 0.1652 61 . ATOM C CB MET * 61 . 11.228 50.126 -17.291 1.00 13.98 . 1 490 0.2277 0.035 0.0209 0.15 0.0109 0.1403 61 . ATOM C CG MET * 61 . 10.692 48.716 -17.503 1.00 13.60 . 1 491 0.2435 0.0443 0.0085 0.1425 0.0102 0.1178 61 . ATOM S SD MET * 61 . 11.192 47.599 -16.165 1.00 13.21 . 1 492 0.2323 0.0416 0.042 0.1391 0.0046 0.1183 61 . ATOM C CE MET * 61 . 9.859 46.393 -16.206 1.00 15.78 . 1 493 0.2107 0.0344 0.0972 0.1723 0.0167 0.2018 62 . ATOM N N PRO * 62 . 9.423 50.420 -20.229 1.00 14.34 . 1 494 0.2303 0.0306 0.0085 0.1615 -0.0038 0.1396 62 . ATOM C CA PRO * 62 . 8.020 50.421 -20.732 1.00 16.18 . 1 495 0.2401 0.028 -0.0017 0.1886 0.0032 0.171 62 . ATOM C C PRO * 62 . 7.130 49.537 -19.871 1.00 15.34 . 1 496 0.2166 0.0389 -0.0123 0.189 -0.0023 0.1629 62 . ATOM O O PRO * 62 . 7.525 48.629 -19.124 1.00 16.51 . 1 497 0.233 0.0503 0.008 0.1989 0.0165 0.18 62 . ATOM C CB PRO * 62 . 8.133 49.810 -22.093 1.00 19.56 . 1 498 0.2924 -0.028 -0.0192 0.2783 -0.0008 0.1541 62 . ATOM C CG PRO * 62 . 9.533 49.645 -22.408 1.00 19.95 . 1 499 0.3319 0.0478 0.0064 0.2682 -0.0181 0.139 62 . ATOM C CD PRO * 62 . 10.359 49.809 -21.181 1.00 14.90 . 1 500 0.2482 0.0128 0.0309 0.1657 -0.0007 0.1382 63 . ATOM N N ALA * 63 . 5.840 49.835 -19.942 1.00 16.41 . 1 501 0.2152 0.0556 -0.0002 0.205 0.0103 0.1877 63 . ATOM C CA ALA * 63 . 4.781 49.042 -19.360 1.00 17.07 . 1 502 0.2311 0.0539 0.0355 0.1935 -0.0158 0.2079 63 . ATOM C C ALA * 63 . 4.395 47.881 -20.284 1.00 16.26 . 1 503 0.2135 0.03 0.045 0.2185 -0.0059 0.1707 63 . ATOM O O ALA * 63 . 4.388 48.025 -21.517 1.00 21.34 . 1 504 0.338 0.0375 0.0344 0.2699 0.0035 0.1827 63 . ATOM C CB ALA * 63 . 3.558 49.936 -19.111 1.00 18.92 . 1 505 0.2421 0.0793 0.0363 0.2453 -0.0105 0.2138 64 . ATOM N N TRP * 64 . 4.051 46.771 -19.645 1.00 16.10 . 1 506 0.1896 0.0361 0.0524 0.206 -0.0148 0.201 64 . ATOM C CA TRP * 64 . 3.740 45.574 -20.460 1.00 17.37 . 1 507 0.2304 0.0281 0.0582 0.2177 -0.0236 0.1955 64 . ATOM C C TRP * 64 . 2.287 45.128 -20.359 1.00 18.49 . 1 508 0.216 0.0235 0.0341 0.2603 -0.0558 0.2089 64 . ATOM O O TRP * 64 . 1.853 44.151 -20.978 1.00 19.86 . 1 509 0.2577 0.0031 0.0447 0.2484 -0.0458 0.2298 64 . ATOM C CB TRP * 64 . 4.714 44.431 -20.079 1.00 17.69 . 1 510 0.2144 0.0322 0.0646 0.2118 -0.0287 0.2295 64 . ATOM C CG TRP * 64 . 6.138 44.825 -20.408 1.00 16.80 . 1 511 0.2308 0.0203 0.0731 0.1874 -0.0091 0.2044 64 . ATOM C CD1 TRP * 64 . 7.017 45.506 -19.618 1.00 16.69 . 1 512 0.2181 0.032 0.0706 0.1799 -0.0212 0.2204 64 . ATOM C CD2 TRP * 64 . 6.726 44.687 -21.689 1.00 17.29 . 1 513 0.2594 0.0143 0.0707 0.1818 -0.0111 0.1995 64 . ATOM N NE1 TRP * 64 . 8.164 45.759 -20.333 1.00 17.77 . 1 514 0.2306 0.0093 0.0546 0.2225 0.0187 0.2053 64 . ATOM C CE2 TRP * 64 . 8.011 45.244 -21.598 1.00 17.48 . 1 515 0.2447 0.0291 0.0828 0.1897 0.0135 0.2135 64 . ATOM C CE3 TRP * 64 . 6.340 44.095 -22.919 1.00 19.53 . 1 516 0.295 0.072 0.0475 0.2159 -0.0412 0.2129 64 . ATOM C CZ2 TRP * 64 . 8.948 45.315 -22.627 1.00 18.91 . 1 517 0.2674 0.0242 0.0988 0.1988 0.0114 0.2347 64 . ATOM C CZ3 TRP * 64 . 7.260 44.175 -23.909 1.00 22.22 . 1 518 0.367 0.0277 0.0692 0.2465 -0.0503 0.21 64 . ATOM C CH2 TRP * 64 . 8.534 44.742 -23.790 1.00 22.13 . 1 519 0.3577 0.0342 0.1041 0.2425 0.0054 0.2197 65 . ATOM N N ASP * 65 . 1.437 45.777 -19.550 1.00 21.18 . 1 520 0.2197 0.0254 0.0433 0.3142 -0.0926 0.2511 65 . ATOM C CA ASP * 65 . 0.034 45.381 -19.394 1.00 23.88 . 1 521 0.222 0.004 0.0524 0.3962 -0.0922 0.2668 65 . ATOM C C ASP * 65 . -0.632 45.380 -20.765 1.00 25.01 . 1 522 0.2234 0.0204 0.0271 0.4128 -0.0501 0.2905 65 . ATOM O O ASP * 65 . -0.473 46.333 -21.549 1.00 29.27 . 1 523 0.3198 0.0323 0.0508 0.4406 -0.0193 0.3241 65 . ATOM C CB ASP * 65 . -0.627 46.344 -18.407 1.00 31.30 . 1 524 0.2875 -0.0003 0.1415 0.5193 -0.1498 0.353 65 . ATOM C CG ASP * 65 . -2.093 46.070 -18.132 1.00 38.84 . 1 525 0.3109 -0.0236 0.2021 0.628 -0.1865 0.5002 65 . ATOM O OD1 ASP * 65 . -2.503 44.894 -18.095 1.00 46.71 . 1 526 0.408 -0.125 0.2338 0.6966 -0.0883 0.6263 65 . ATOM O OD2 ASP * 65 . -2.765 47.090 -17.865 1.00 56.24 . 1 527 0.3772 0.1052 0.2756 0.7682 -0.1745 0.9388 66 . ATOM N N GLY * 66 . -1.340 44.288 -21.075 1.00 25.46 . 1 528 0.2197 0.0245 -0.0184 0.4319 -0.0559 0.292 66 . ATOM C CA GLY * 66 . -1.989 44.167 -22.357 1.00 25.87 . 1 529 0.2815 0.0618 -0.0362 0.386 -0.0274 0.2911 66 . ATOM C C GLY * 66 . -1.168 43.699 -23.526 1.00 23.36 . 1 530 0.2845 0.0623 -0.0457 0.3042 -0.0181 0.277 66 . ATOM O O GLY * 66 . -1.791 43.255 -24.491 1.00 30.05 . 1 531 0.2952 -0.0766 0.0015 0.5422 -0.0468 0.2763 67 . ATOM N N ARG * 67 . 0.159 43.769 -23.414 1.00 21.35 . 1 532 0.2877 0.0512 -0.0387 0.236 -0.0514 0.2672 67 . ATOM C CA ARG * 67 . 1.093 43.339 -24.432 1.00 21.87 . 1 533 0.3031 0.0376 -0.0208 0.2601 -0.0181 0.2474 67 . ATOM C C ARG * 67 . 1.626 41.949 -24.091 1.00 21.80 . 1 534 0.2858 0.0414 0.039 0.2478 -0.0288 0.2744 67 . ATOM O O ARG * 67 . 2.038 41.252 -25.035 1.00 25.77 . 1 535 0.3793 0.0506 0.0238 0.3025 -0.0696 0.273 67 . ATOM C CB ARG * 67 A 2.322 44.223 -24.597 0.56 23.88 . 1 536 0.3309 0.0249 -0.0175 0.2684 0.0278 0.2856 67 . ATOM C CB ARG * 67 B 2.202 44.374 -24.625 0.44 25.47 . 1 537 0.3533 0.0168 -0.0081 0.2763 0.0381 0.3144 67 . ATOM C CG ARG * 67 A 2.237 45.381 -25.588 0.56 29.56 . 1 538 0.4401 0.0525 0.0097 0.2944 0.0763 0.3608 67 . ATOM C CG ARG * 67 B 1.671 45.788 -24.873 0.44 29.56 . 1 539 0.4186 0.0338 0.0241 0.2863 0.0745 0.3904 67 . ATOM C CD ARG * 67 A 3.215 46.484 -25.259 0.56 31.78 . 1 540 0.4457 0.0252 0.0206 0.3026 0.1156 0.4295 67 . ATOM C CD ARG * 67 B 2.700 46.910 -24.984 0.44 33.17 . 1 541 0.4786 0.011 0.0377 0.285 0.0782 0.4654 67 . ATOM N NE ARG * 67 A 4.510 46.556 -25.889 0.56 34.02 . 1 542 0.4441 0.0497 0.0211 0.3642 0.1422 0.4522 67 . ATOM N NE ARG * 67 B 2.146 48.142 -24.425 0.44 37.03 . 1 543 0.5428 0.028 0.0503 0.2769 0.0789 0.5523 67 . ATOM C CZ ARG * 67 A 5.640 47.008 -25.361 0.56 34.01 . 1 544 0.4328 0.0497 0.0625 0.3606 0.0676 0.4668 67 . ATOM C CZ ARG * 67 B 2.667 49.222 -23.886 0.44 37.44 . 1 545 0.5663 0.0404 0.0468 0.2699 0.0734 0.5511 67 . ATOM N NH1 ARG * 67 A 5.739 47.460 -24.105 0.56 34.03 . 1 546 0.4745 0.0786 0.0868 0.2314 -0.0461 0.5551 67 . ATOM N NH1 ARG * 67 B 3.982 49.421 -23.764 0.44 37.35 . 1 547 0.5849 0.0575 -0.103 0.299 0.1263 0.5 67 . ATOM N NH2 ARG * 67 A 6.764 47.035 -26.081 0.56 36.97 . 1 548 0.3972 0.1733 0.0544 0.4731 0.0842 0.4997 67 . ATOM N NH2 ARG * 67 B 1.850 50.187 -23.439 0.44 39.70 . 1 549 0.6706 0.0606 0.1579 0.2868 0.1072 0.5137 68 . ATOM N N LEU * 68 . 1.633 41.548 -22.854 1.00 19.18 . 1 550 0.2348 0.0516 0.0448 0.1988 -0.0329 0.277 68 . ATOM C CA LEU * 68 . 1.974 40.254 -22.315 1.00 20.35 . 1 551 0.2185 0.03 0.0671 0.2012 -0.0112 0.3343 68 . ATOM C C LEU * 68 . 0.732 39.784 -21.561 1.00 23.35 . 1 552 0.2368 0.0662 0.1175 0.2205 0.0071 0.4079 68 . ATOM O O LEU * 68 . 0.084 40.612 -20.915 1.00 27.39 . 1 553 0.3087 0.07 0.1651 0.2525 -0.0131 0.4538 68 . ATOM C CB LEU * 68 . 3.178 40.217 -21.385 1.00 20.56 . 1 554 0.2458 0.07 0.0773 0.2449 0.0204 0.2711 68 . ATOM C CG LEU * 68 . 4.515 40.553 -22.035 1.00 20.45 . 1 555 0.2288 0.0116 0.0432 0.2197 -0.0135 0.3094 68 . ATOM C CD1 LEU * 68 . 5.658 40.651 -21.040 1.00 24.57 . 1 556 0.2751 0.0514 -0.0085 0.2773 -0.0051 0.358 68 . ATOM C CD2 LEU * 68 . 4.908 39.481 -23.044 1.00 23.43 . 1 557 0.1938 0.0473 0.0777 0.3201 -0.0566 0.3545 69 . ATOM N N ASP * 69 . 0.395 38.501 -21.604 1.00 23.98 . 1 558 0.2095 0.0394 0.1117 0.2292 0.009 0.4498 69 . ATOM C CA ASP * 69 . -0.779 38.062 -20.853 1.00 27.42 . 1 559 0.1857 0.0306 0.0945 0.3307 0.0535 0.4997 69 . ATOM C C ASP * 69 . -0.407 37.706 -19.428 1.00 26.33 . 1 560 0.1907 0.0138 0.122 0.312 0.0309 0.4728 69 . ATOM O O ASP * 69 . 0.756 37.784 -18.988 1.00 26.14 . 1 561 0.1953 0.0255 0.1205 0.3417 -0.0239 0.4318 69 . ATOM C CB ASP * 69 . -1.518 36.955 -21.588 1.00 27.25 . 1 562 0.2137 -0.0009 0.0948 0.3299 0.0829 0.4663 69 . ATOM C CG ASP * 69 . -0.837 35.595 -21.566 1.00 29.50 . 1 563 0.2519 0.0113 0.0335 0.3354 0.0529 0.506 69 . ATOM O OD1 ASP * 69 . -0.031 35.216 -20.675 1.00 28.23 . 1 564 0.2049 0.0418 0.0722 0.3837 0.0301 0.4575 69 . ATOM O OD2 ASP * 69 . -1.193 34.823 -22.512 1.00 33.49 . 1 565 0.3384 -0.007 -0.0787 0.3015 0.0563 0.6012 70 . ATOM N N GLU * 70 . -1.393 37.378 -18.615 1.00 29.12 . 1 566 0.2059 0.0001 0.1412 0.3811 -0.0077 0.492 70 . ATOM C CA GLU * 70 . -1.227 37.089 -17.231 1.00 31.38 . 1 567 0.2646 0.0126 0.1941 0.4114 0.0027 0.4868 70 . ATOM C C GLU * 70 . -0.252 35.993 -16.910 1.00 28.38 . 1 568 0.2441 -0.0419 0.1586 0.3572 0.0114 0.4503 70 . ATOM O O GLU * 70 . 0.584 36.119 -15.997 1.00 28.51 . 1 569 0.2555 -0.0219 0.1742 0.3787 -0.0602 0.4225 70 . ATOM C CB GLU * 70 A -2.632 36.741 -16.691 0.49 35.62 . 1 570 0.2595 -0.0077 0.1955 0.4999 0.0312 0.5605 70 . ATOM C CB GLU * 70 B -2.479 37.096 -16.396 0.51 35.59 . 1 571 0.2616 0.0058 0.2046 0.5129 0.0236 0.5444 70 . ATOM C CG GLU * 70 A -3.464 35.822 -17.535 0.49 38.89 . 1 572 0.2832 -0.0334 0.1483 0.5409 0.0405 0.617 70 . ATOM C CG GLU * 70 B -3.242 35.786 -16.380 0.51 38.38 . 1 573 0.2734 -0.0239 0.1978 0.5459 0.0524 0.6027 70 . ATOM C CD GLU * 70 A -4.323 36.278 -18.677 0.49 40.48 . 1 574 0.2679 -0.0091 0.1191 0.5511 0.045 0.6809 70 . ATOM C CD GLU * 70 B -4.520 35.926 -15.573 0.51 41.87 . 1 575 0.248 -0.0085 0.2006 0.6365 0.0882 0.6669 70 . ATOM O OE1 GLU * 70 B -4.378 36.180 -14.356 0.51 46.19 . 1 576 0.3142 0.0355 0.255 0.7388 0.0598 0.6588 70 . ATOM O OE1 GLU * 70 A -4.221 37.412 -19.213 0.49 40.37 . 1 577 0.1556 0.0653 0.1679 0.5539 0.0837 0.7864 70 . ATOM O OE2 GLU * 70 A -5.159 35.424 -19.094 0.49 44.32 . 1 578 0.3939 0.0322 0.0341 0.5073 -0.0427 0.7412 70 . ATOM O OE2 GLU * 70 B -5.632 35.772 -16.130 0.51 48.51 . 1 579 0.2536 0.0442 0.1314 0.7476 0.1977 0.7967 71 . ATOM N N ASP * 71 . -0.281 34.943 -17.744 1.00 25.80 . 1 580 0.2072 -0.01 0.0974 0.3679 0.0349 0.3809 71 . ATOM C CA ASP * 71 . 0.653 33.841 -17.516 1.00 25.02 . 1 581 0.2011 -0.0394 0.0792 0.324 0.0549 0.4021 71 . ATOM C C ASP * 71 . 2.087 34.199 -17.890 1.00 21.68 . 1 582 0.2066 -0.0204 0.0831 0.2438 0.0347 0.3529 71 . ATOM O O ASP * 71 . 3.029 33.741 -17.241 1.00 21.91 . 1 583 0.2046 -0.0227 0.0775 0.2509 0.0439 0.3565 71 . ATOM C CB ASP * 71 . 0.241 32.568 -18.247 1.00 27.77 . 1 584 0.2214 -0.0698 0.091 0.3517 0.0194 0.456 71 . ATOM C CG ASP * 71 . -1.080 32.048 -17.701 1.00 36.77 . 1 585 0.286 -0.1628 0.1125 0.4908 0.0592 0.5859 71 . ATOM O OD1 ASP * 71 . -1.047 31.594 -16.554 1.00 50.91 . 1 586 0.4388 -0.217 0.1375 0.6939 0.3143 0.7538 71 . ATOM O OD2 ASP * 71 . -2.105 32.163 -18.375 1.00 48.35 . 1 587 0.2582 -0.1935 0.0806 0.7872 0.1026 0.7461 72 . ATOM N N GLU * 72 . 2.235 34.982 -18.943 1.00 20.04 . 1 588 0.1779 -0.0004 0.0716 0.2139 0.0223 0.3508 72 . ATOM C CA GLU * 72 . 3.529 35.459 -19.405 1.00 18.05 . 1 589 0.176 0.0023 0.0667 0.1925 0.0157 0.3006 72 . ATOM C C GLU * 72 . 4.161 36.369 -18.356 1.00 18.93 . 1 590 0.1728 -0.0085 0.1075 0.2445 -0.0059 0.2841 72 . ATOM O O GLU * 72 . 5.348 36.218 -18.044 1.00 17.78 . 1 591 0.1857 -0.0026 0.0772 0.2119 -0.0021 0.2612 72 . ATOM C CB GLU * 72 . 3.424 36.161 -20.765 1.00 18.96 . 1 592 0.2094 0.0214 0.0618 0.1947 0.0111 0.2985 72 . ATOM C CG GLU * 72 . 3.086 35.153 -21.866 1.00 19.63 . 1 593 0.232 0.0403 0.071 0.1896 -0.0081 0.3058 72 . ATOM C CD GLU * 72 . 2.685 35.810 -23.181 1.00 21.70 . 1 594 0.2381 0.0702 0.0412 0.2568 -0.0147 0.3091 72 . ATOM O OE1 GLU * 72 . 2.135 36.935 -23.202 1.00 22.67 . 1 595 0.2523 0.1076 0.0588 0.2945 -0.0022 0.2933 72 . ATOM O OE2 GLU * 72 . 2.887 35.078 -24.174 1.00 28.40 . 1 596 0.41 0.1589 0.0177 0.3227 -0.0365 0.3196 73 . ATOM N N ILE * 73 . 3.390 37.290 -17.756 1.00 19.43 . 1 597 0.2119 0.0174 0.0973 0.2272 0.004 0.2808 73 . ATOM C CA ILE * 73 . 3.908 38.209 -16.740 1.00 19.01 . 1 598 0.2126 0.0208 0.0892 0.2133 0.0191 0.2784 73 . ATOM C C ILE * 73 . 4.275 37.417 -15.505 1.00 19.20 . 1 599 0.2031 0.0088 0.0964 0.2304 0.0308 0.278 73 . ATOM O O ILE * 73 . 5.341 37.643 -14.897 1.00 20.27 . 1 600 0.2228 -0.0043 0.0952 0.2817 0.012 0.2466 73 . ATOM C CB ILE * 73 . 2.938 39.375 -16.501 1.00 20.79 . 1 601 0.2783 0.0624 0.0968 0.2511 0.0039 0.241 73 . ATOM C CG1 ILE * 73 . 2.841 40.258 -17.733 1.00 21.41 . 1 602 0.2767 0.0397 0.0664 0.2383 0.0306 0.2783 73 . ATOM C CG2 ILE * 73 . 3.276 40.157 -15.234 1.00 24.60 . 1 603 0.3062 0.0679 0.106 0.3473 -0.041 0.2581 73 . ATOM C CD1 ILE * 73 . 1.739 41.283 -17.690 1.00 30.72 . 1 604 0.4549 0.1771 0.086 0.327 0.0254 0.3565 74 . ATOM N N ALA * 74 . 3.386 36.513 -15.087 1.00 21.10 . 1 605 0.2316 -0.0143 0.107 0.2754 0.0409 0.2751 74 . ATOM C CA ALA * 74 . 3.724 35.707 -13.910 1.00 21.50 . 1 606 0.2645 -0.0213 0.1089 0.2821 0.028 0.2502 74 . ATOM C C ALA * 74 . 4.980 34.881 -14.121 1.00 20.94 . 1 607 0.2466 -0.0353 0.084 0.2358 0.0284 0.2936 74 . ATOM O O ALA * 74 . 5.794 34.706 -13.208 1.00 22.21 . 1 608 0.2714 -0.0292 0.1116 0.3026 0.0738 0.2491 74 . ATOM C CB ALA * 74 . 2.562 34.770 -13.629 1.00 26.70 . 1 609 0.2673 -0.037 0.1544 0.3571 0.0914 0.3649 75 . ATOM N N GLY * 75 . 5.098 34.305 -15.324 1.00 19.41 . 1 610 0.2397 -0.019 0.0825 0.1905 0.0425 0.2891 75 . ATOM C CA GLY * 75 . 6.293 33.479 -15.516 1.00 19.43 . 1 611 0.253 -0.0152 0.0666 0.1669 0.0619 0.3001 75 . ATOM C C GLY * 75 . 7.566 34.297 -15.615 1.00 17.82 . 1 612 0.2448 -0.0046 0.089 0.1661 0.0401 0.2493 75 . ATOM O O GLY * 75 . 8.558 33.796 -15.040 1.00 17.56 . 1 613 0.2444 -0.0065 0.0937 0.1702 0.0502 0.2361 76 . ATOM N N VAL * 76 . 7.584 35.427 -16.254 1.00 16.05 . 1 614 0.2174 -0.0149 0.0813 0.1579 0.0246 0.2195 76 . ATOM C CA VAL * 76 . 8.847 36.194 -16.306 1.00 15.23 . 1 615 0.2117 -0.0051 0.0673 0.1476 0.0265 0.205 76 . ATOM C C VAL * 76 . 9.158 36.728 -14.941 1.00 15.30 . 1 616 0.2161 -0.0036 0.0879 0.1568 0.0214 0.1938 76 . ATOM O O VAL * 76 . 10.371 36.780 -14.568 1.00 15.97 . 1 617 0.216 0.0058 0.0797 0.2057 0.0346 0.17 76 . ATOM C CB VAL * 76 . 8.832 37.247 -17.405 1.00 14.64 . 1 618 0.1981 -0.0026 0.0785 0.1505 0.0241 0.1939 76 . ATOM C CG1 VAL * 76 . 7.922 38.435 -17.108 1.00 17.31 . 1 619 0.2475 0.0244 0.093 0.1648 0.0296 0.2293 76 . ATOM C CG2 VAL * 76 . 10.289 37.678 -17.691 1.00 16.13 . 1 620 0.2156 -0.0251 0.0938 0.1707 0.0109 0.2112 77 . ATOM N N ALA * 77 . 8.175 37.110 -14.153 1.00 16.46 . 1 621 0.2086 0.0075 0.0882 0.2119 0.0437 0.1895 77 . ATOM C CA ALA * 77 . 8.437 37.589 -12.816 1.00 17.36 . 1 622 0.2382 0.0175 0.0961 0.2081 0.023 0.1971 77 . ATOM C C ALA * 77 . 9.074 36.465 -11.997 1.00 17.57 . 1 623 0.2839 0.0432 0.0837 0.2069 -0.0101 0.1604 77 . ATOM O O ALA * 77 . 10.045 36.649 -11.246 1.00 20.85 . 1 624 0.2823 -0.0309 0.073 0.2946 0.0891 0.1958 77 . ATOM C CB ALA * 77 . 7.142 38.025 -12.126 1.00 19.94 . 1 625 0.239 0.0448 0.0981 0.294 0.0324 0.2061 78 . ATOM N N ALA * 78 . 8.574 35.204 -12.173 1.00 19.10 . 1 626 0.2861 0.0004 0.1021 0.2201 0.0621 0.2014 78 . ATOM C CA ALA * 78 . 9.139 34.091 -11.436 1.00 19.79 . 1 627 0.3025 -0.0025 0.0794 0.2344 0.0602 0.1963 78 . ATOM C C ALA * 78 . 10.562 33.745 -11.885 1.00 19.55 . 1 628 0.2924 -0.0031 0.07 0.2333 0.0822 0.1986 78 . ATOM O O ALA * 78 . 11.431 33.374 -11.101 1.00 19.95 . 1 629 0.3131 -0.0082 0.0541 0.2197 0.0851 0.2066 78 . ATOM C CB ALA * 78 . 8.289 32.853 -11.563 1.00 24.95 . 1 630 0.3393 -0.0602 0.0824 0.2721 0.1422 0.3132 79 . ATOM N N TYR * 79 . 10.841 33.893 -13.172 1.00 18.21 . 1 631 0.2898 -0.0059 0.0713 0.1996 0.0632 0.1856 79 . ATOM C CA TYR * 79 . 12.200 33.728 -13.676 1.00 18.31 . 1 632 0.2822 -0.0087 0.0602 0.1994 0.0637 0.1968 79 . ATOM C C TYR * 79 . 13.158 34.796 -13.137 1.00 16.50 . 1 633 0.2733 0.021 0.0376 0.1834 0.0834 0.1546 79 . ATOM O O TYR * 79 . 14.222 34.392 -12.690 1.00 17.35 . 1 634 0.2632 0.0315 0.045 0.1978 0.0722 0.1819 79 . ATOM C CB TYR * 79 . 12.182 33.773 -15.210 1.00 17.29 . 1 635 0.2857 0.0159 0.0606 0.172 0.0413 0.183 79 . ATOM C CG TYR * 79 . 13.533 33.697 -15.884 1.00 17.43 . 1 636 0.259 0.0374 0.038 0.1996 0.0687 0.1873 79 . ATOM C CD1 TYR * 79 . 14.270 32.524 -15.967 1.00 18.53 . 1 637 0.2685 0.044 0.0333 0.2056 0.0652 0.2126 79 . ATOM C CD2 TYR * 79 . 14.118 34.821 -16.479 1.00 17.59 . 1 638 0.264 0.0367 0.0499 0.1969 0.0646 0.1908 79 . ATOM C CE1 TYR * 79 . 15.513 32.455 -16.602 1.00 19.41 . 1 639 0.2618 0.0458 0.0317 0.2154 0.0397 0.2422 79 . ATOM C CE2 TYR * 79 . 15.342 34.769 -17.107 1.00 18.02 . 1 640 0.2386 0.0155 0.0239 0.2181 0.0545 0.2112 79 . ATOM C CZ TYR * 79 . 16.044 33.585 -17.169 1.00 19.11 . 1 641 0.267 0.0323 0.0535 0.2316 0.022 0.2096 79 . ATOM O OH TYR * 79 . 17.296 33.588 -17.785 1.00 22.65 . 1 642 0.2682 0.0524 0.061 0.3468 0.0551 0.2242 80 . ATOM N N VAL * 80 . 12.770 36.058 -13.124 1.00 16.16 . 1 643 0.2595 0.0248 0.0715 0.1817 0.0721 0.1578 80 . ATOM C CA VAL * 80 . 13.636 37.061 -12.504 1.00 17.09 . 1 644 0.2851 0.0261 0.0674 0.1896 0.0547 0.1585 80 . ATOM C C VAL * 80 . 13.866 36.727 -11.050 1.00 16.40 . 1 645 0.2534 0.0299 0.0699 0.1886 0.0571 0.1658 80 . ATOM O O VAL * 80 . 15.009 36.754 -10.605 1.00 17.45 . 1 646 0.2488 0.0165 0.0608 0.199 0.0958 0.1988 80 . ATOM C CB VAL * 80 . 13.024 38.459 -12.645 1.00 17.52 . 1 647 0.2808 0.0182 0.039 0.1838 0.0622 0.1847 80 . ATOM C CG1 VAL * 80 . 13.790 39.463 -11.775 1.00 20.92 . 1 648 0.3558 -0.0102 0.0671 0.2065 0.0146 0.213 80 . ATOM C CG2 VAL * 80 . 13.089 38.851 -14.109 1.00 19.43 . 1 649 0.3149 -0.0013 0.0318 0.206 0.0807 0.1991 81 . ATOM N N TYR * 81 . 12.826 36.343 -10.302 1.00 16.34 . 1 650 0.2488 -0.0057 0.0491 0.1987 0.0572 0.1582 81 . ATOM C CA TYR * 81 . 12.941 36.010 -8.885 1.00 18.23 . 1 651 0.2527 0.0338 0.0675 0.258 0.0688 0.1649 81 . ATOM C C TYR * 81 . 13.990 34.892 -8.730 1.00 17.61 . 1 652 0.2498 0.0209 0.0701 0.2497 0.0831 0.1531 81 . ATOM O O TYR * 81 . 14.844 34.940 -7.845 1.00 20.34 . 1 653 0.2853 -0.0063 0.0114 0.2416 0.1122 0.227 81 . ATOM C CB TYR * 81 . 11.574 35.632 -8.308 1.00 18.87 . 1 654 0.262 0.0175 0.0754 0.2635 0.0684 0.1737 81 . ATOM C CG TYR * 81 . 11.603 35.460 -6.811 1.00 19.25 . 1 655 0.2633 -0.0303 0.0595 0.2764 0.0813 0.1734 81 . ATOM C CD1 TYR * 81 . 11.979 34.229 -6.236 1.00 21.73 . 1 656 0.3351 -0.0699 0.0384 0.2598 0.0995 0.2104 81 . ATOM C CD2 TYR * 81 . 11.419 36.542 -5.972 1.00 19.70 . 1 657 0.2818 0.0007 0.0182 0.2968 0.0814 0.1516 81 . ATOM C CE1 TYR * 81 . 12.085 34.099 -4.866 1.00 24.85 . 1 658 0.3673 -0.0313 0.049 0.3312 0.1339 0.2224 81 . ATOM C CE2 TYR * 81 . 11.514 36.416 -4.604 1.00 21.35 . 1 659 0.2963 -0.0267 0.0412 0.3468 0.0891 0.1481 81 . ATOM C CZ TYR * 81 . 11.856 35.201 -4.065 1.00 22.35 . 1 660 0.3106 -0.0564 0.0121 0.3512 0.1183 0.1664 81 . ATOM O OH TYR * 81 . 11.945 35.066 -2.686 1.00 29.91 . 1 661 0.4896 -0.0729 -0.0017 0.4375 0.1593 0.1814 82 . ATOM N N ASP * 82 . 13.778 33.798 -9.488 1.00 19.73 . 1 662 0.3155 0.012 0.0296 0.2094 0.1028 0.2064 82 . ATOM C CA ASP * 82 . 14.606 32.608 -9.372 1.00 19.95 . 1 663 0.3236 0.026 0.0316 0.2271 0.0898 0.1886 82 . ATOM C C ASP * 82 . 16.054 32.900 -9.727 1.00 18.97 . 1 664 0.3151 0.0012 0.0083 0.1946 0.0822 0.1933 82 . ATOM O O ASP * 82 . 17.030 32.463 -9.076 1.00 21.22 . 1 665 0.3441 0.0529 0.0184 0.207 0.1076 0.2353 82 . ATOM C CB ASP * 82 . 14.118 31.457 -10.287 1.00 20.87 . 1 666 0.31 -0.0152 0.0196 0.2119 0.0972 0.2514 82 . ATOM C CG ASP * 82 . 14.964 30.212 -10.094 1.00 22.65 . 1 667 0.4141 0.0147 -0.0098 0.2079 0.1045 0.2175 82 . ATOM O OD1 ASP * 82 . 14.829 29.519 -9.097 1.00 36.99 . 1 668 0.8386 0.0683 0.0827 0.2523 0.1629 0.2798 82 . ATOM O OD2 ASP * 82 . 15.630 29.769 -11.032 1.00 25.31 . 1 669 0.4192 0.0122 0.0271 0.2177 0.0669 0.3009 83 . ATOM N N GLN * 83 . 16.308 33.688 -10.760 1.00 18.54 . 1 670 0.2926 0.0589 0.0369 0.2005 0.0921 0.1941 83 . ATOM C CA GLN * 83 . 17.656 34.048 -11.128 1.00 18.05 . 1 671 0.2663 0.0929 0.0535 0.2193 0.0666 0.1832 83 . ATOM C C GLN * 83 . 18.343 34.906 -10.047 1.00 17.99 . 1 672 0.2613 0.0737 0.0568 0.2097 0.0855 0.1956 83 . ATOM O O GLN * 83 . 19.527 34.623 -9.864 1.00 20.66 . 1 673 0.2835 0.1026 0.0241 0.2328 0.0407 0.2494 83 . ATOM C CB GLN * 83 . 17.664 34.871 -12.451 1.00 17.17 . 1 674 0.2766 0.0669 0.0399 0.1669 0.0613 0.1926 83 . ATOM C CG GLN * 83 . 17.270 34.100 -13.697 1.00 18.98 . 1 675 0.3394 0.0533 0.0535 0.1831 0.0547 0.1807 83 . ATOM C CD GLN * 83 . 18.374 33.198 -14.177 1.00 17.57 . 1 676 0.2826 0.0366 0.0217 0.1831 0.0438 0.1855 83 . ATOM O OE1 GLN * 83 . 19.401 33.591 -14.790 1.00 23.51 . 1 677 0.3013 0.0161 0.0493 0.3081 0.07 0.2618 83 . ATOM N NE2 GLN * 83 . 18.254 31.911 -14.008 1.00 20.43 . 1 678 0.3078 0.0607 0.0078 0.185 0.0483 0.2641 84 . ATOM N N ALA * 84 . 17.595 35.803 -9.440 1.00 17.42 . 1 679 0.2503 0.0606 0.044 0.186 0.0693 0.2091 84 . ATOM C CA ALA * 84 . 18.140 36.649 -8.395 1.00 18.00 . 1 680 0.2493 0.0483 0.0311 0.2166 0.0769 0.201 84 . ATOM C C ALA * 84 . 18.367 35.840 -7.133 1.00 19.11 . 1 681 0.2763 0.0452 0.0363 0.227 0.077 0.2049 84 . ATOM O O ALA * 84 . 19.432 35.841 -6.526 1.00 20.81 . 1 682 0.2959 0.0506 -0.0052 0.2316 0.0848 0.2435 84 . ATOM C CB ALA * 84 . 17.211 37.817 -8.166 1.00 18.73 . 1 683 0.301 0.042 0.0382 0.1883 0.0626 0.2049 85 . ATOM N N ALA * 85 . 17.394 35.051 -6.670 1.00 20.46 . 1 684 0.2851 0.0504 0.0404 0.234 0.1176 0.239 85 . ATOM C CA ALA * 85 . 17.425 34.313 -5.431 1.00 21.46 . 1 685 0.2973 0.0485 0.0322 0.2812 0.1146 0.2169 85 . ATOM C C ALA * 85 . 18.537 33.269 -5.488 1.00 20.73 . 1 686 0.2935 0.0483 -0.0111 0.2749 0.1072 0.1996 85 . ATOM O O ALA * 85 . 19.160 32.942 -4.473 1.00 25.47 . 1 687 0.3848 0.0526 -0.0627 0.3022 0.1132 0.2567 85 . ATOM C CB ALA * 85 . 16.104 33.601 -5.134 1.00 23.85 . 1 688 0.3073 0.0504 0.0476 0.302 0.1733 0.2746 86 . ATOM N N GLY * 86 . 18.793 32.638 -6.631 1.00 21.84 . 1 689 0.3511 0.0396 0.025 0.2194 0.1036 0.2388 86 . ATOM C CA GLY * 86 . 19.775 31.579 -6.793 1.00 23.31 . 1 690 0.3504 0.0467 0.0142 0.2354 0.0993 0.2778 86 . ATOM C C GLY * 86 . 21.115 32.094 -7.223 1.00 22.98 . 1 691 0.324 0.0454 -0.0343 0.2539 0.0872 0.2739 86 . ATOM O O GLY * 86 . 22.032 31.313 -7.467 1.00 26.54 . 1 692 0.3166 0.0805 -0.0514 0.2954 0.1101 0.3715 87 . ATOM N N ASN * 87 . 21.273 33.405 -7.412 1.00 21.96 . 1 693 0.2997 0.0259 -0.0273 0.2505 0.0709 0.2637 87 . ATOM C CA ASN * 87 . 22.571 33.950 -7.842 1.00 23.90 . 1 694 0.2825 0.0239 -0.0146 0.2901 0.0278 0.3132 87 . ATOM C C ASN * 87 . 22.941 33.334 -9.175 1.00 24.62 . 1 695 0.2916 0.0887 -0.0025 0.2956 0.0345 0.3253 87 . ATOM O O ASN * 87 . 24.066 32.901 -9.424 1.00 28.91 . 1 696 0.293 0.1176 -0.0058 0.4173 0.0444 0.361 87 . ATOM C CB ASN * 87 . 23.617 33.836 -6.738 1.00 28.86 . 1 697 0.3022 0.0628 -0.0562 0.3871 -0.0364 0.3802 87 . ATOM C CG ASN * 87 . 23.395 34.823 -5.598 1.00 30.78 . 1 698 0.3557 0.1531 -0.107 0.4238 -0.0385 0.3611 87 . ATOM O OD1 ASN * 87 . 22.750 35.872 -5.674 1.00 40.43 . 1 699 0.5662 0.2167 -0.1885 0.4207 -0.0825 0.5113 87 . ATOM N ND2 ASN * 87 . 23.934 34.475 -4.442 1.00 41.60 . 1 700 0.6652 0.2464 -0.0247 0.5949 0.062 0.2816 88 . ATOM N N LYS * 88 . 22.008 33.292 -10.122 1.00 20.48 . 1 701 0.264 0.0683 0.0351 0.2158 0.054 0.279 88 . ATOM C CA LYS * 88 . 22.236 32.568 -11.373 1.00 21.88 . 1 702 0.2909 0.0784 0.0519 0.2282 0.0473