# Supplementary Material (ESI) for Faraday Discussions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 1355/1 # # mmCIF generated by CNS module exportmmcifstruct (V 1.0) # data_1 # _entry.id # _struct.entry_id _struct.title ; "OM Cytochrome b5 (V45I,V61I)" ; # _computing.entry_id _computing.structure_refinement 'CNS 1.0' # # _software.name 'Crystallography & NMR System' _software.version 1.0 _software.date 1998 _software.type package _software.contact_author 'Axel T. Brunger' _software.contact_author_email 'axel.brunger@yale.edu' _software.location . _software.classification refinement _software.language Fortran _software.citation_id 1 # # _citation.id 1 _citation.title 'Modulation of redox potential in electron transfer proteins: Effects of complex formatio no the active site microenvironment of cytochrome b5' _citation.year 2000 _citation.details 'to be published' # # loop_ _citation_author.citation_id _citation_author.ordinal _citation_author.name 1 1 'Marc Wirtz' 1 2 'Vaheh Oganesyan' 1 3 'Xuejun Zhang' 1 4 'Joe Studer' 1 5 'Mario Rivera' # # loop_ _entity.id _entity.type # # loop_ _struct_asym.id _struct_asym.entity_id # # loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.pntr1_label_comp_id _struct_conn.pntr1_label_seq_id _struct_conn.pntr1_label_asym_id _struct_conn.pntr1_label_atom_id _struct_conn.pntr1_label_alt_id _struct_conn.pntr2_label_comp_id _struct_conn.pntr2_label_seq_id _struct_conn.pntr2_label_asym_id _struct_conn.pntr2_label_atom_id _struct_conn.pntr2_label_alt_id ? ? ? ? ? ? ? ? ? ? # _cell.entry_id _cell.length_a 46.230 _cell.length_b 70.770 _cell.length_c 72.440 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 # # _symmetry.entry_id _symmetry.space_group_name_H-M 'P 21 21 21' # # _atom_sites.entry_id _atom_sites.cartn_transf_matrix[1][1] 1.000000 _atom_sites.cartn_transf_matrix[1][2] 0.000000 _atom_sites.cartn_transf_matrix[1][3] 0.000000 _atom_sites.cartn_transf_matrix[2][1] 0.000000 _atom_sites.cartn_transf_matrix[2][2] 1.000000 _atom_sites.cartn_transf_matrix[2][3] 0.000000 _atom_sites.cartn_transf_matrix[3][1] 0.000000 _atom_sites.cartn_transf_matrix[3][2] 0.000000 _atom_sites.cartn_transf_matrix[3][3] 1.000000 _atom_sites.cartn_transf_vector[1] 0.000000 _atom_sites.cartn_transf_vector[2] 0.000000 _atom_sites.cartn_transf_vector[3] 0.000000 _atom_sites.fract_transf_matrix[1][1] 0.021631 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.000000 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.014130 _atom_sites.fract_transf_matrix[2][3] 0.000000 _atom_sites.fract_transf_matrix[3][1] 0.000000 _atom_sites.fract_transf_matrix[3][2] 0.000000 _atom_sites.fract_transf_matrix[3][3] 0.013805 _atom_sites.fract_transf_vector[1] 0.000000 _atom_sites.fract_transf_vector[2] 0.000000 _atom_sites.fract_transf_vector[3] 0.000000 # # loop_ _atom_site.id _atom_site.cns_atom_id _atom_site.atom_type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_seq_id _atom_site.label_asym_id _atom_site.label_entity_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 1 1 C 'CB' ASP . 0 0 '1' . 1.361 24.412 23.057 1.00 77.61 2 2 C 'CG' ASP . 0 0 '1' . 1.020 25.778 23.645 1.00 78.74 3 3 O 'OD1' ASP . 0 0 '1' . 0.713 26.712 22.869 1.00 79.31 4 4 O 'OD2' ASP . 0 0 '1' . 1.052 25.911 24.891 1.00 79.68 5 5 C 'C' ASP . 0 0 '1' . 3.609 25.365 22.386 1.00 75.08 6 6 O 'O' ASP . 0 0 '1' . 3.873 26.406 21.768 1.00 75.61 7 7 N 'N' ASP . 0 0 '1' . 2.804 23.109 21.511 1.00 76.56 8 8 C 'CA' ASP . 0 0 '1' . 2.421 24.488 21.941 1.00 76.40 9 9 N 'N' PRO . 0 0 '2' . 4.347 24.954 23.445 1.00 72.85 10 10 C 'CD' PRO . 0 0 '2' . 4.182 23.725 24.241 1.00 72.24 11 11 C 'CA' PRO . 0 0 '2' . 5.493 25.731 23.941 1.00 70.11 12 12 C 'CB' PRO . 0 0 '2' . 6.077 24.830 25.030 1.00 71.11 13 13 C 'CG' PRO . 0 0 '2' . 4.879 24.090 25.527 1.00 72.15 14 14 C 'C' PRO . 0 0 '2' . 6.530 26.096 22.874 1.00 66.91 15 15 O 'O' PRO . 0 0 '2' . 6.317 27.006 22.069 1.00 67.48 16 16 N 'N' ALA . 0 0 '3' . 7.659 25.393 22.881 1.00 62.46 17 17 C 'CA' ALA . 0 0 '3' . 8.719 25.656 21.916 1.00 57.16 18 18 C 'CB' ALA . 0 0 '3' . 10.071 25.723 22.624 1.00 57.89 19 19 C 'C' ALA . 0 0 '3' . 8.751 24.589 20.830 1.00 53.12 20 20 O 'O' ALA . 0 0 '3' . 9.766 23.920 20.633 1.00 52.42 21 21 N 'N' VAL . 0 0 '4' . 7.636 24.430 20.124 1.00 47.20 22 22 C 'CA' VAL . 0 0 '4' . 7.576 23.451 19.049 1.00 41.31 23 23 C 'CB' VAL . 0 0 '4' . 6.134 22.943 18.821 1.00 42.27 24 24 C 'CG1' VAL . 0 0 '4' . 6.116 21.940 17.665 1.00 41.91 25 25 C 'CG2' VAL . 0 0 '4' . 5.600 22.301 20.097 1.00 42.94 26 26 C 'C' VAL . 0 0 '4' . 8.071 24.117 17.770 1.00 35.98 27 27 O 'O' VAL . 0 0 '4' . 7.653 25.216 17.437 1.00 33.62 28 28 N 'N' THR . 0 0 '5' . 8.988 23.460 17.073 1.00 33.50 29 29 C 'CA' THR . 0 0 '5' . 9.523 23.974 15.815 1.00 29.94 30 30 C 'CB' THR . 0 0 '5' . 10.983 23.507 15.637 1.00 33.24 31 31 O 'OG1' THR . 0 0 '5' . 11.758 23.976 16.741 1.00 35.18 32 32 C 'CG2' THR . 0 0 '5' . 11.588 24.035 14.347 1.00 34.01 33 33 C 'C' THR . 0 0 '5' . 8.662 23.413 14.659 1.00 27.99 34 34 O 'O' THR . 0 0 '5' . 8.410 22.216 14.611 1.00 26.41 35 35 N 'N' TYR . 0 0 '6' . 8.232 24.277 13.736 1.00 26.40 36 36 C 'CA' TYR . 0 0 '6' . 7.419 23.868 12.591 1.00 25.05 37 37 C 'CB' TYR . 0 0 '6' . 6.148 24.705 12.522 1.00 26.75 38 38 C 'CG' TYR . 0 0 '6' . 5.185 24.364 13.610 1.00 27.88 39 39 C 'CD1' TYR . 0 0 '6' . 4.371 23.236 13.504 1.00 25.53 40 40 C 'CE1' TYR . 0 0 '6' . 3.506 22.892 14.513 1.00 28.47 41 41 C 'CD2' TYR . 0 0 '6' . 5.108 25.146 14.767 1.00 28.79 42 42 C 'CE2' TYR . 0 0 '6' . 4.239 24.804 15.792 1.00 31.06 43 43 C 'CZ' TYR . 0 0 '6' . 3.444 23.673 15.653 1.00 31.44 44 44 O 'OH' TYR . 0 0 '6' . 2.601 23.308 16.667 1.00 34.57 45 45 C 'C' TYR . 0 0 '6' . 8.138 24.036 11.255 1.00 25.65 46 46 O 'O' TYR . 0 0 '6' . 8.797 25.054 11.014 1.00 27.07 47 47 N 'N' TYR . 0 0 '7' . 7.962 23.048 10.386 1.00 24.01 48 48 C 'CA' TYR . 0 0 '7' . 8.525 23.056 9.052 1.00 24.26 49 49 C 'CB' TYR . 0 0 '7' . 9.505 21.898 8.886 1.00 24.60 50 50 C 'CG' TYR . 0 0 '7' . 10.773 22.074 9.673 1.00 25.42 51 51 C 'CD1' TYR . 0 0 '7' . 11.785 22.940 9.233 1.00 28.11 52 52 C 'CE1' TYR . 0 0 '7' . 12.956 23.097 9.981 1.00 27.85 53 53 C 'CD2' TYR . 0 0 '7' . 10.959 21.379 10.862 1.00 28.06 54 54 C 'CE2' TYR . 0 0 '7' . 12.118 21.529 11.610 1.00 27.86 55 55 C 'CZ' TYR . 0 0 '7' . 13.105 22.380 11.167 1.00 30.04 56 56 O 'OH' TYR . 0 0 '7' . 14.254 22.481 11.934 1.00 33.27 57 57 C 'C' TYR . 0 0 '7' . 7.436 22.863 8.025 1.00 25.22 58 58 O 'O' TYR . 0 0 '7' . 6.509 22.094 8.257 1.00 26.34 59 59 N 'N' ARG . 0 0 '8' . 7.550 23.548 6.889 1.00 25.77 60 60 C 'CA' ARG . 0 0 '8' . 6.616 23.333 5.788 1.00 26.61 61 61 C 'CB' ARG . 0 0 '8' . 6.588 24.549 4.853 1.00 27.64 62 62 C 'CG' ARG . 0 0 '8' . 6.236 25.862 5.547 1.00 30.00 63 63 C 'CD' ARG . 0 0 '8' . 4.917 25.744 6.309 1.00 32.87 64 64 N 'NE' ARG . 0 0 '8' . 3.822 25.278 5.454 1.00 34.21 65 65 C 'CZ' ARG . 0 0 '8' . 2.768 26.017 5.104 1.00 38.32 66 66 N 'NH1' ARG . 0 0 '8' . 2.658 27.267 5.537 1.00 33.96 67 67 N 'NH2' ARG . 0 0 '8' . 1.816 25.504 4.322 1.00 36.90 68 68 C 'C' ARG . 0 0 '8' . 7.147 22.114 5.012 1.00 27.57 69 69 O 'O' ARG . 0 0 '8' . 8.355 21.850 5.022 1.00 26.67 70 70 N 'N' LEU . 0 0 '9' . 6.269 21.361 4.351 1.00 27.08 71 71 C 'CA' LEU . 0 0 '9' . 6.743 20.201 3.588 1.00 29.44 72 72 C 'CB' LEU . 0 0 '9' . 5.575 19.425 2.957 1.00 30.82 73 73 C 'CG' LEU . 0 0 '9' . 4.842 18.420 3.861 1.00 35.41 74 74 C 'CD1' LEU . 0 0 '9' . 3.780 17.657 3.049 1.00 35.67 75 75 C 'CD2' LEU . 0 0 '9' . 5.842 17.421 4.444 1.00 35.27 76 76 C 'C' LEU . 0 0 '9' . 7.721 20.628 2.503 1.00 28.92 77 77 O 'O' LEU . 0 0 '9' . 8.615 19.868 2.131 1.00 28.99 78 78 N 'N' GLU . 0 0 '10' . 7.552 21.854 2.007 1.00 29.66 79 79 C 'CA' GLU . 0 0 '10' . 8.415 22.410 0.972 1.00 31.80 80 80 C 'CB' GLU . 0 0 '10' . 7.896 23.798 0.607 1.00 36.12 81 81 C 'CG' GLU . 0 0 '10' . 8.527 24.446 -0.571 1.00 45.05 82 82 C 'CD' GLU . 0 0 '10' . 7.849 25.759 -0.892 1.00 47.78 83 83 O 'OE1' GLU . 0 0 '10' . 7.806 26.630 0.005 1.00 49.91 84 84 O 'OE2' GLU . 0 0 '10' . 7.355 25.911 -2.035 1.00 52.49 85 85 C 'C' GLU . 0 0 '10' . 9.869 22.485 1.467 1.00 30.86 86 86 O 'O' GLU . 0 0 '10' . 10.803 22.311 0.684 1.00 32.75 87 87 N 'N' GLU . 0 0 '11' . 10.053 22.744 2.759 1.00 29.34 88 88 C 'CA' GLU . 0 0 '11' . 11.388 22.816 3.373 1.00 29.17 89 89 C 'CB' GLU . 0 0 '11' . 11.320 23.484 4.750 1.00 28.85 90 90 C 'CG' GLU . 0 0 '11' . 10.770 24.881 4.749 1.00 31.72 91 91 C 'CD' GLU . 0 0 '11' . 10.703 25.454 6.154 1.00 34.18 92 92 O 'OE1' GLU . 0 0 '11' . 11.770 25.770 6.725 1.00 35.02 93 93 O 'OE2' GLU . 0 0 '11' . 9.585 25.572 6.700 1.00 31.85 94 94 C 'C' GLU . 0 0 '11' . 11.979 21.408 3.554 1.00 30.36 95 95 O 'O' GLU . 0 0 '11' . 13.184 21.183 3.365 1.00 30.64 96 96 N 'N' VAL . 0 0 '12' . 11.131 20.475 3.963 1.00 27.92 97 97 C 'CA' VAL . 0 0 '12' . 11.551 19.087 4.151 1.00 27.79 98 98 C 'CB' VAL . 0 0 '12' . 10.388 18.225 4.696 1.00 26.87 99 99 C 'CG1' VAL . 0 0 '12' . 10.813 16.770 4.831 1.00 28.05 100 100 C 'CG2' VAL . 0 0 '12' . 9.932 18.768 6.041 1.00 27.68 101 101 C 'C' VAL . 0 0 '12' . 12.001 18.492 2.808 1.00 29.29 102 102 O 'O' VAL . 0 0 '12' . 13.001 17.773 2.745 1.00 28.17 103 103 N 'N' ALA . 0 0 '13' . 11.273 18.819 1.740 1.00 28.69 104 104 C 'CA' ALA . 0 0 '13' . 11.567 18.285 0.405 1.00 30.78 105 105 C 'CB' ALA . 0 0 '13' . 10.536 18.779 -0.587 1.00 31.17 106 106 C 'C' ALA . 0 0 '13' . 12.974 18.620 -0.099 1.00 31.74 107 107 O 'O' ALA . 0 0 '13' . 13.523 17.894 -0.924 1.00 32.50 108 108 N 'N' LYS . 0 0 '14' . 13.556 19.705 0.402 1.00 31.79 109 109 C 'CA' LYS . 0 0 '14' . 14.903 20.112 -0.010 1.00 34.75 110 110 C 'CB' LYS . 0 0 '14' . 15.165 21.578 0.348 1.00 37.00 111 111 C 'CG' LYS . 0 0 '14' . 14.256 22.570 -0.366 1.00 42.38 112 112 C 'CD' LYS . 0 0 '14' . 14.611 23.982 0.064 1.00 44.73 113 113 C 'CE' LYS . 0 0 '14' . 13.651 25.015 -0.508 1.00 47.16 114 114 N 'NZ' LYS . 0 0 '14' . 14.070 26.387 -0.070 1.00 47.93 115 115 C 'C' LYS . 0 0 '14' . 16.007 19.269 0.607 1.00 34.15 116 116 O 'O' LYS . 0 0 '14' . 17.139 19.291 0.131 1.00 35.05 117 117 N 'N' ARG . 0 0 '15' . 15.692 18.543 1.678 1.00 32.34 118 118 C 'CA' ARG . 0 0 '15' . 16.684 17.702 2.340 1.00 29.65 119 119 C 'CB' ARG . 0 0 '15' . 16.500 17.741 3.864 1.00 28.51 120 120 C 'CG' ARG . 0 0 '15' . 17.106 18.963 4.548 1.00 30.86 121 121 C 'CD' ARG . 0 0 '15' . 16.355 20.241 4.258 1.00 31.46 122 122 N 'NE' ARG . 0 0 '15' . 16.958 21.342 5.000 1.00 32.39 123 123 C 'CZ' ARG . 0 0 '15' . 16.390 22.524 5.209 1.00 35.27 124 124 N 'NH1' ARG . 0 0 '15' . 15.176 22.784 4.730 1.00 35.52 125 125 N 'NH2' ARG . 0 0 '15' . 17.041 23.450 5.909 1.00 37.16 126 126 C 'C' ARG . 0 0 '15' . 16.488 16.287 1.817 1.00 29.86 127 127 O 'O' ARG . 0 0 '15' . 16.014 15.389 2.532 1.00 27.82 128 128 N 'N' ASN . 0 0 '16' . 16.887 16.078 0.568 1.00 27.84 129 129 C 'CA' ASN . 0 0 '16' . 16.669 14.786 -0.052 1.00 30.70 130 130 C 'CB' ASN . 0 0 '16' . 15.624 14.952 -1.160 1.00 32.98 131 131 C 'CG' ASN . 0 0 '16' . 16.153 15.737 -2.349 1.00 36.28 132 132 O 'OD1' ASN . 0 0 '16' . 17.064 16.562 -2.221 1.00 37.03 133 133 N 'ND2' ASN . 0 0 '16' . 15.578 15.483 -3.514 1.00 39.95 134 134 C 'C' ASN . 0 0 '16' . 17.909 14.062 -0.588 1.00 31.15 135 135 O 'O' ASN . 0 0 '16' . 17.795 13.164 -1.424 1.00 29.68 136 136 N 'N' THR . 0 0 '17' . 19.082 14.433 -0.088 1.00 30.31 137 137 C 'CA' THR . 0 0 '17' . 20.317 13.783 -0.507 1.00 30.99 138 138 C 'CB' THR . 0 0 '17' . 21.233 14.747 -1.294 1.00 29.34 139 139 O 'OG1' THR . 0 0 '17' . 21.710 15.770 -0.414 1.00 30.84 140 140 C 'CG2' THR . 0 0 '17' . 20.479 15.393 -2.436 1.00 30.10 141 141 C 'C' THR . 0 0 '17' . 21.058 13.324 0.750 1.00 31.57 142 142 O 'O' THR . 0 0 '17' . 20.714 13.708 1.873 1.00 30.84 143 143 N 'N' ALA . 0 0 '18' . 22.078 12.491 0.566 1.00 30.98 144 144 C 'CA' ALA . 0 0 '18' . 22.850 11.997 1.697 1.00 30.33 145 145 C 'CB' ALA . 0 0 '18' . 23.874 10.962 1.204 1.00 32.52 146 146 C 'C' ALA . 0 0 '18' . 23.553 13.092 2.513 1.00 30.79 147 147 O 'O' ALA . 0 0 '18' . 23.980 12.847 3.632 1.00 30.97 148 148 N 'N' GLU . 0 0 '19' . 23.677 14.294 1.964 1.00 32.11 149 149 C 'CA' GLU . 0 0 '19' . 24.350 15.386 2.674 1.00 34.62 150 150 C 'CB' GLU . 0 0 '19' . 24.583 16.552 1.706 1.00 37.18 151 151 C 'CG' GLU . 0 0 '19' . 25.273 17.746 2.301 1.00 44.38 152 152 C 'CD' GLU . 0 0 '19' . 25.511 18.854 1.281 1.00 47.89 153 153 O 'OE1' GLU . 0 0 '19' . 25.027 18.743 0.126 1.00 49.14 154 154 O 'OE2' GLU . 0 0 '19' . 26.185 19.844 1.639 1.00 51.14 155 155 C 'C' GLU . 0 0 '19' . 23.529 15.847 3.889 1.00 33.42 156 156 O 'O' GLU . 0 0 '19' . 24.079 16.192 4.943 1.00 31.47 157 157 N 'N' GLU . 0 0 '20' . 22.206 15.858 3.724 1.00 31.82 158 158 C 'CA' GLU . 0 0 '20' . 21.298 16.252 4.795 1.00 30.32 159 159 C 'CB' GLU . 0 0 '20' . 21.148 17.777 4.867 1.00 32.41 160 160 C 'CG' GLU . 0 0 '20' . 20.406 18.216 6.134 1.00 35.65 161 161 C 'CD' GLU . 0 0 '20' . 20.360 19.733 6.314 1.00 39.62 162 162 O 'OE1' GLU . 0 0 '20' . 20.358 20.478 5.303 1.00 42.07 163 163 O 'OE2' GLU . 0 0 '20' . 20.304 20.173 7.475 1.00 41.83 164 164 C 'C' GLU . 0 0 '20' . 19.980 15.594 4.430 1.00 27.64 165 165 O 'O' GLU . 0 0 '20' . 19.307 16.013 3.503 1.00 30.73 166 166 N 'N' THR . 0 0 '21' . 19.634 14.554 5.168 1.00 27.91 167 167 C 'CA' THR . 0 0 '21' . 18.462 13.759 4.866 1.00 27.37 168 168 C 'CB' THR . 0 0 '21' . 18.838 12.277 4.793 1.00 30.00 169 169 O 'OG1' THR . 0 0 '21' . 20.112 12.149 4.152 1.00 33.23 170 170 C 'CG2' THR . 0 0 '21' . 17.780 11.494 4.009 1.00 29.22 171 171 C 'C' THR . 0 0 '21' . 17.371 13.890 5.900 1.00 25.43 172 172 O 'O' THR . 0 0 '21' . 17.590 13.556 7.044 1.00 23.48 173 173 N 'N' TRP . 0 0 '22' . 16.196 14.350 5.482 1.00 23.59 174 174 C 'CA' TRP . 0 0 '22' . 15.074 14.489 6.418 1.00 25.17 175 175 C 'CB' TRP . 0 0 '22' . 14.547 15.924 6.465 1.00 24.56 176 176 C 'CG' TRP . 0 0 '22' . 15.457 16.926 7.128 1.00 26.59 177 177 C 'CD2' TRP . 0 0 '22' . 15.148 18.293 7.391 1.00 26.05 178 178 C 'CE2' TRP . 0 0 '22' . 16.274 18.865 8.019 1.00 26.95 179 179 C 'CE3' TRP . 0 0 '22' . 14.023 19.095 7.151 1.00 28.68 180 180 C 'CD1' TRP . 0 0 '22' . 16.721 16.720 7.595 1.00 24.87 181 181 N 'NE1' TRP . 0 0 '22' . 17.220 17.884 8.137 1.00 25.35 182 182 C 'CZ2' TRP . 0 0 '22' . 16.312 20.216 8.413 1.00 28.28 183 183 C 'CZ3' TRP . 0 0 '22' . 14.053 20.424 7.538 1.00 29.13 184 184 C 'CH2' TRP . 0 0 '22' . 15.197 20.976 8.166 1.00 28.82 185 185 C 'C' TRP . 0 0 '22' . 13.971 13.597 5.897 1.00 24.12 186 186 O 'O' TRP . 0 0 '22' . 13.921 13.286 4.702 1.00 25.03 187 187 N 'N' MET . 0 0 '23' . 13.083 13.201 6.797 1.00 23.88 188 188 C 'CA' MET . 0 0 '23' . 11.997 12.334 6.430 1.00 24.17 189 189 C 'CB' MET . 0 0 '23' . 12.446 10.892 6.630 1.00 26.18 190 190 C 'CG' MET . 0 0 '23' . 11.488 9.843 6.207 1.00 29.26 191 191 S 'SD' MET . 0 0 '23' . 12.309 8.241 6.410 1.00 28.26 192 192 C 'CE' MET . 0 0 '23' . 13.136 8.121 4.880 1.00 29.70 193 193 C 'C' MET . 0 0 '23' . 10.839 12.649 7.366 1.00 24.59 194 194 O 'O' MET . 0 0 '23' . 11.056 13.014 8.523 1.00 23.90 195 195 N 'N' VAL . 0 0 '24' . 9.621 12.530 6.847 1.00 22.30 196 196 C 'CA' VAL . 0 0 '24' . 8.427 12.765 7.644 1.00 22.97 197 197 C 'CB' VAL . 0 0 '24' . 7.431 13.666 6.866 1.00 23.70 198 198 C 'CG1' VAL . 0 0 '24' . 6.062 13.699 7.550 1.00 22.61 199 199 C 'CG2' VAL . 0 0 '24' . 8.018 15.071 6.794 1.00 27.01 200 200 C 'C' VAL . 0 0 '24' . 7.768 11.432 7.974 1.00 20.88 201 201 O 'O' VAL . 0 0 '24' . 7.615 10.578 7.103 1.00 23.76 202 202 N 'N' ILE . 0 0 '25' . 7.403 11.251 9.240 1.00 21.05 203 203 C 'CA' ILE . 0 0 '25' . 6.731 10.036 9.690 1.00 21.84 204 204 C 'CB' ILE . 0 0 '25' . 7.695 9.058 10.388 1.00 22.19 205 205 C 'CG2' ILE . 0 0 '25' . 6.912 7.866 10.935 1.00 21.70 206 206 C 'CG1' ILE . 0 0 '25' . 8.764 8.588 9.389 1.00 22.90 207 207 C 'CD1' ILE . 0 0 '25' . 9.801 7.687 9.996 1.00 29.19 208 208 C 'C' ILE . 0 0 '25' . 5.666 10.492 10.679 1.00 21.23 209 209 O 'O' ILE . 0 0 '25' . 5.985 11.124 11.688 1.00 21.83 210 210 N 'N' HIS . 0 0 '26' . 4.406 10.188 10.370 1.00 22.53 211 211 C 'CA' HIS . 0 0 '26' . 3.281 10.609 11.211 1.00 22.02 212 212 C 'CB' HIS . 0 0 '26' . 3.184 9.786 12.499 1.00 23.63 213 213 C 'CG' HIS . 0 0 '26' . 2.823 8.358 12.276 1.00 25.74 214 214 C 'CD2' HIS . 0 0 '26' . 3.531 7.221 12.468 1.00 25.75 215 215 N 'ND1' HIS . 0 0 '26' . 1.594 7.969 11.780 1.00 27.60 216 216 C 'CE1' HIS . 0 0 '26' . 1.566 6.652 11.676 1.00 28.32 217 217 N 'NE2' HIS . 0 0 '26' . 2.729 6.176 12.087 1.00 26.55 218 218 C 'C' HIS . 0 0 '26' . 3.319 12.083 11.583 1.00 23.54 219 219 O 'O' HIS . 0 0 '26' . 3.251 12.441 12.761 1.00 25.06 220 220 N 'N' GLY . 0 0 '27' . 3.459 12.949 10.589 1.00 24.02 221 221 C 'CA' GLY . 0 0 '27' . 3.433 14.374 10.853 1.00 23.38 222 222 C 'C' GLY . 0 0 '27' . 4.614 15.018 11.570 1.00 24.14 223 223 O 'O' GLY . 0 0 '27' . 4.528 16.189 11.951 1.00 22.66 224 224 N 'N' ARG . 0 0 '28' . 5.681 14.256 11.791 1.00 21.18 225 225 C 'CA' ARG . 0 0 '28' . 6.869 14.806 12.446 1.00 22.77 226 226 C 'CB' ARG . 0 0 '28' . 7.127 14.111 13.780 1.00 22.40 227 227 C 'CG' ARG . 0 0 '28' . 6.105 14.518 14.827 1.00 22.59 228 228 C 'CD' ARG . 0 0 '28' . 6.342 13.812 16.147 1.00 23.10 229 229 N 'NE' ARG . 0 0 '28' . 5.586 14.516 17.178 1.00 24.38 230 230 C 'CZ' ARG . 0 0 '28' . 5.906 14.563 18.463 1.00 26.39 231 231 N 'NH1' ARG . 0 0 '28' . 6.987 13.947 18.924 1.00 26.95 232 232 N 'NH2' ARG . 0 0 '28' . 5.151 15.263 19.283 1.00 27.72 233 233 C 'C' ARG . 0 0 '28' . 8.062 14.672 11.513 1.00 21.38 234 234 O 'O' ARG . 0 0 '28' . 8.103 13.777 10.687 1.00 22.04 235 235 N 'N' VAL . 0 0 '29' . 9.018 15.582 11.667 1.00 21.01 236 236 C 'CA' VAL . 0 0 '29' . 10.193 15.638 10.809 1.00 22.85 237 237 C 'CB' VAL . 0 0 '29' . 10.503 17.105 10.418 1.00 24.67 238 238 C 'CG1' VAL . 0 0 '29' . 11.672 17.147 9.392 1.00 26.78 239 239 C 'CG2' VAL . 0 0 '29' . 9.234 17.772 9.808 1.00 24.96 240 240 C 'C' VAL . 0 0 '29' . 11.385 15.060 11.554 1.00 21.64 241 241 O 'O' VAL . 0 0 '29' . 11.637 15.435 12.700 1.00 23.25 242 242 N 'N' TYR . 0 0 '30' . 12.114 14.171 10.885 1.00 23.01 243 243 C 'CA' TYR . 0 0 '30' . 13.282 13.524 11.470 1.00 23.82 244 244 C 'CB' TYR . 0 0 '30' . 13.048 12.019 11.615 1.00 22.68 245 245 C 'CG' TYR . 0 0 '30' . 11.900 11.697 12.531 1.00 23.13 246 246 C 'CD1' TYR . 0 0 '30' . 10.595 11.596 12.032 1.00 23.86 247 247 C 'CE1' TYR . 0 0 '30' . 9.502 11.394 12.906 1.00 24.73 248 248 C 'CD2' TYR . 0 0 '30' . 12.099 11.585 13.906 1.00 21.94 249 249 C 'CE2' TYR . 0 0 '30' . 11.021 11.384 14.784 1.00 22.96 250 250 C 'CZ' TYR . 0 0 '30' . 9.730 11.289 14.269 1.00 24.96 251 251 O 'OH' TYR . 0 0 '30' . 8.663 11.063 15.134 1.00 23.36 252 252 C 'C' TYR . 0 0 '30' . 14.496 13.742 10.576 1.00 24.82 253 253 O 'O' TYR . 0 0 '30' . 14.419 13.573 9.362 1.00 25.82 254 254 N 'N' ASP . 0 0 '31' . 15.614 14.107 11.183 1.00 26.33 255 255 C 'CA' ASP . 0 0 '31' . 16.847 14.307 10.415 1.00 26.96 256 256 C 'CB' ASP . 0 0 '31' . 17.640 15.497 10.970 1.00 28.83 257 257 C 'CG' ASP . 0 0 '31' . 18.967 15.680 10.260 1.00 31.21 258 258 O 'OD1' ASP . 0 0 '31' . 19.415 14.727 9.613 1.00 30.35 259 259 O 'OD2' ASP . 0 0 '31' . 19.554 16.771 10.349 1.00 35.15 260 260 C 'C' ASP . 0 0 '31' . 17.576 12.997 10.656 1.00 25.46 261 261 O 'O' ASP . 0 0 '31' . 18.097 12.747 11.749 1.00 25.57 262 262 N 'N' ILE . 0 0 '32' . 17.580 12.140 9.643 1.00 24.99 263 263 C 'CA' ILE . 0 0 '32' . 18.200 10.822 9.772 1.00 26.89 264 264 C 'CB' ILE . 0 0 '32' . 17.262 9.716 9.207 1.00 28.19 265 265 C 'CG2' ILE . 0 0 '32' . 15.988 9.599 10.116 1.00 31.40 266 266 C 'CG1' ILE . 0 0 '32' . 16.865 10.049 7.767 1.00 28.90 267 267 C 'CD1' ILE . 0 0 '32' . 16.344 8.876 6.965 1.00 29.84 268 268 C 'C' ILE . 0 0 '32' . 19.573 10.721 9.086 1.00 27.41 269 269 O 'O' ILE . 0 0 '32' . 20.068 9.625 8.855 1.00 26.40 270 270 N 'N' THR . 0 0 '33' . 20.167 11.871 8.799 1.00 26.81 271 271 C 'CA' THR . 0 0 '33' . 21.456 11.940 8.120 1.00 30.33 272 272 C 'CB' THR . 0 0 '33' . 22.018 13.368 8.169 1.00 30.79 273 273 O 'OG1' THR . 0 0 '33' . 21.072 14.267 7.579 1.00 30.56 274 274 C 'CG2' THR . 0 0 '33' . 23.356 13.462 7.372 1.00 32.44 275 275 C 'C' THR . 0 0 '33' . 22.484 10.984 8.717 1.00 32.69 276 276 O 'O' THR . 0 0 '33' . 23.099 10.192 7.996 1.00 33.15 277 277 N 'N' ARG . 0 0 '34' . 22.635 11.022 10.035 1.00 34.30 278 278 C 'CA' ARG . 0 0 '34' . 23.620 10.182 10.700 1.00 37.81 279 279 C 'CB' ARG . 0 0 '34' . 24.080 10.864 11.990 1.00 42.46 280 280 C 'CG' ARG . 0 0 '34' . 24.550 12.292 11.716 1.00 48.92 281 281 C 'CD' ARG . 0 0 '34' . 25.424 12.863 12.825 1.00 55.90 282 282 N 'NE' ARG . 0 0 '34' . 26.023 14.135 12.413 1.00 60.10 283 283 C 'CZ' ARG . 0 0 '34' . 27.008 14.749 13.064 1.00 63.61 284 284 N 'NH1' ARG . 0 0 '34' . 27.516 14.211 14.170 1.00 65.24 285 285 N 'NH2' ARG . 0 0 '34' . 27.492 15.900 12.608 1.00 64.97 286 286 C 'C' ARG . 0 0 '34' . 23.172 8.762 10.979 1.00 37.31 287 287 O 'O' ARG . 0 0 '34' . 23.952 7.951 11.467 1.00 39.17 288 288 N 'N' PHE . 0 0 '35' . 21.921 8.453 10.657 1.00 33.90 289 289 C 'CA' PHE . 0 0 '35' . 21.396 7.118 10.872 1.00 32.15 290 290 C 'CB' PHE . 0 0 '35' . 19.928 7.221 11.324 1.00 31.96 291 291 C 'CG' PHE . 0 0 '35' . 19.235 5.895 11.481 1.00 31.72 292 292 C 'CD1' PHE . 0 0 '35' . 19.601 5.015 12.488 1.00 32.61 293 293 C 'CD2' PHE . 0 0 '35' . 18.176 5.551 10.643 1.00 33.30 294 294 C 'CE1' PHE . 0 0 '35' . 18.922 3.810 12.670 1.00 33.49 295 295 C 'CE2' PHE . 0 0 '35' . 17.496 4.357 10.817 1.00 32.02 296 296 C 'CZ' PHE . 0 0 '35' . 17.868 3.480 11.836 1.00 31.88 297 297 C 'C' PHE . 0 0 '35' . 21.492 6.257 9.610 1.00 31.45 298 298 O 'O' PHE . 0 0 '35' . 21.375 5.035 9.676 1.00 30.07 299 299 N 'N' LEU . 0 0 '36' . 21.723 6.889 8.464 1.00 32.17 300 300 C 'CA' LEU . 0 0 '36' . 21.761 6.168 7.184 1.00 32.87 301 301 C 'CB' LEU . 0 0 '36' . 22.256 7.098 6.060 1.00 34.07 302 302 C 'CG' LEU . 0 0 '36' . 21.339 8.271 5.692 1.00 33.85 303 303 C 'CD1' LEU . 0 0 '36' . 21.890 9.003 4.464 1.00 34.59 304 304 C 'CD2' LEU . 0 0 '36' . 19.905 7.756 5.415 1.00 35.03 305 305 C 'C' LEU . 0 0 '36' . 22.591 4.888 7.194 1.00 33.40 306 306 O 'O' LEU . 0 0 '36' . 22.093 3.813 6.853 1.00 31.80 307 307 N 'N' SER . 0 0 '37' . 23.852 5.004 7.596 1.00 34.26 308 308 C 'CA' SER . 0 0 '37' . 24.752 3.853 7.632 1.00 37.94 309 309 C 'CB' SER . 0 0 '37' . 26.202 4.341 7.779 1.00 39.30 310 310 O 'OG' SER . 0 0 '37' . 26.392 5.023 9.009 1.00 43.31 311 311 C 'C' SER . 0 0 '37' . 24.426 2.842 8.740 1.00 38.30 312 312 O 'O' SER . 0 0 '37' . 24.912 1.707 8.720 1.00 39.87 313 313 N 'N' GLU . 0 0 '38' . 23.582 3.229 9.690 1.00 37.19 314 314 C 'CA' GLU . 0 0 '38' . 23.234 2.333 10.798 1.00 37.13 315 315 C 'CB' GLU . 0 0 '38' . 23.157 3.127 12.098 1.00 41.66 316 316 C 'CG' GLU . 0 0 '38' . 24.443 3.816 12.527 1.00 48.50 317 317 C 'CD' GLU . 0 0 '38' . 24.195 4.734 13.712 1.00 52.39 318 318 O 'OE1' GLU . 0 0 '38' . 23.398 4.338 14.600 1.00 54.66 319 319 O 'OE2' GLU . 0 0 '38' . 24.788 5.840 13.760 1.00 56.29 320 320 C 'C' GLU . 0 0 '38' . 21.922 1.558 10.649 1.00 34.95 321 321 O 'O' GLU . 0 0 '38' . 21.670 0.611 11.391 1.00 33.79 322 322 N 'N' HIS . 0 0 '39' . 21.086 1.978 9.708 1.00 30.60 323 323 C 'CA' HIS . 0 0 '39' . 19.798 1.350 9.480 1.00 29.33 324 324 C 'CB' HIS . 0 0 '39' . 19.067 2.126 8.389 1.00 27.55 325 325 C 'CG' HIS . 0 0 '39' . 17.689 1.617 8.115 1.00 26.37 326 326 C 'CD2' HIS . 0 0 '39' . 16.668 1.314 8.954 1.00 24.97 327 327 N 'ND1' HIS . 0 0 '39' . 17.220 1.402 6.838 1.00 25.44 328 328 C 'CE1' HIS . 0 0 '39' . 15.966 0.984 6.902 1.00 26.42 329 329 N 'NE2' HIS . 0 0 '39' . 15.611 0.923 8.175 1.00 25.21 330 330 C 'C' HIS . 0 0 '39' . 19.895 -0.124 9.078 1.00 29.59 331 331 O 'O' HIS . 0 0 '39' . 20.518 -0.453 8.069 1.00 30.11 332 332 N 'N' PRO . 0 0 '40' . 19.288 -1.032 9.860 1.00 28.99 333 333 C 'CD' PRO . 0 0 '40' . 18.780 -0.881 11.233 1.00 28.66 334 334 C 'CA' PRO . 0 0 '40' . 19.370 -2.452 9.483 1.00 30.08 335 335 C 'CB' PRO . 0 0 '40' . 18.614 -3.163 10.602 1.00 29.35 336 336 C 'CG' PRO . 0 0 '40' . 18.906 -2.307 11.787 1.00 30.21 337 337 C 'C' PRO . 0 0 '40' . 18.778 -2.762 8.105 1.00 30.63 338 338 O 'O' PRO . 0 0 '40' . 19.178 -3.735 7.472 1.00 32.05 339 339 N 'N' GLY . 0 0 '41' . 17.807 -1.969 7.651 1.00 28.86 340 340 C 'CA' GLY . 0 0 '41' . 17.233 -2.212 6.336 1.00 28.50 341 341 C 'C' GLY . 0 0 '41' . 18.065 -1.620 5.190 1.00 29.45 342 342 O 'O' GLY . 0 0 '41' . 17.682 -1.723 4.015 1.00 28.96 343 343 N 'N' GLY . 0 0 '42' . 19.192 -0.995 5.545 1.00 28.67 344 344 C 'CA' GLY . 0 0 '42' . 20.088 -0.391 4.573 1.00 29.21 345 345 C 'C' GLY . 0 0 '42' . 19.878 1.096 4.337 1.00 29.36 346 346 O 'O' GLY . 0 0 '42' . 18.837 1.659 4.681 1.00 28.06 347 347 N 'N' GLU . 0 0 '43' . 20.853 1.748 3.717 1.00 26.58 348 348 C 'CA' GLU . 0 0 '43' . 20.723 3.174 3.458 1.00 28.50 349 349 C 'CB' GLU . 0 0 '43' . 22.110 3.825 3.378 1.00 33.19 350 350 C 'CG' GLU . 0 0 '43' . 22.986 3.258 2.307 1.00 41.31 351 351 C 'CD' GLU . 0 0 '43' . 24.258 4.077 2.083 1.00 45.80 352 352 O 'OE1' GLU . 0 0 '43' . 25.026 3.708 1.169 1.00 50.02 353 353 O 'OE2' GLU . 0 0 '43' . 24.486 5.078 2.806 1.00 48.48 354 354 C 'C' GLU . 0 0 '43' . 19.954 3.517 2.187 1.00 26.75 355 355 O 'O' GLU . 0 0 '43' . 19.344 4.583 2.098 1.00 26.77 356 356 N 'N' GLU . 0 0 '44' . 19.992 2.634 1.188 1.00 25.22 357 357 C 'CA' GLU . 0 0 '44' . 19.341 2.928 -0.085 1.00 27.09 358 358 C 'CB' GLU . 0 0 '44' . 19.631 1.815 -1.111 1.00 29.23 359 359 C 'CG' GLU . 0 0 '44' . 21.098 1.693 -1.535 1.00 33.69 360 360 C 'CD' GLU . 0 0 '44' . 21.976 1.022 -0.485 1.00 39.14 361 361 O 'OE1' GLU . 0 0 '44' . 21.453 0.244 0.354 1.00 38.78 362 362 O 'OE2' GLU . 0 0 '44' . 23.205 1.279 -0.513 1.00 44.26 363 363 C 'C' GLU . 0 0 '44' . 17.839 3.111 0.012 1.00 25.87 364 364 O 'O' GLU . 0 0 '44' . 17.275 4.036 -0.580 1.00 25.00 365 365 N 'N' ILE . 0 0 '45' . 17.201 2.225 0.757 1.00 25.37 366 366 C 'CA' ILE . 0 0 '45' . 15.753 2.273 0.891 1.00 27.02 367 367 C 'CB' ILE . 0 0 '45' . 15.244 0.979 1.589 1.00 27.64 368 368 C 'CG2' ILE . 0 0 '45' . 15.422 1.068 3.110 1.00 28.43 369 369 C 'CG1' ILE . 0 0 '45' . 13.777 0.736 1.203 1.00 30.67 370 370 C 'CD1' ILE . 0 0 '45' . 13.282 -0.674 1.520 1.00 31.36 371 371 C 'C' ILE . 0 0 '45' . 15.302 3.569 1.586 1.00 27.48 372 372 O 'O' ILE . 0 0 '45' . 14.198 4.060 1.340 1.00 26.79 373 373 N 'N' LEU . 0 0 '46' . 16.165 4.136 2.427 1.00 25.61 374 374 C 'CA' LEU . 0 0 '46' . 15.840 5.404 3.104 1.00 24.61 375 375 C 'CB' LEU . 0 0 '46' . 16.734 5.591 4.348 1.00 25.22 376 376 C 'CG' LEU . 0 0 '46' . 16.607 4.558 5.472 1.00 25.69 377 377 C 'CD1' LEU . 0 0 '46' . 17.595 4.856 6.604 1.00 25.04 378 378 C 'CD2' LEU . 0 0 '46' . 15.193 4.581 6.013 1.00 27.35 379 379 C 'C' LEU . 0 0 '46' . 16.050 6.588 2.138 1.00 26.23 380 380 O 'O' LEU . 0 0 '46' . 15.245 7.526 2.075 1.00 26.11 381 381 N 'N' LEU . 0 0 '47' . 17.143 6.560 1.372 1.00 25.34 382 382 C 'CA' LEU . 0 0 '47' . 17.421 7.637 0.427 1.00 25.54 383 383 C 'CB' LEU . 0 0 '47' . 18.806 7.440 -0.210 1.00 26.73 384 384 C 'CG' LEU . 0 0 '47' . 19.928 7.845 0.768 1.00 29.58 385 385 C 'CD1' LEU . 0 0 '47' . 21.297 7.489 0.191 1.00 33.02 386 386 C 'CD2' LEU . 0 0 '47' . 19.828 9.357 1.068 1.00 30.20 387 387 C 'C' LEU . 0 0 '47' . 16.343 7.730 -0.651 1.00 26.38 388 388 O 'O' LEU . 0 0 '47' . 16.058 8.816 -1.175 1.00 26.98 389 389 N 'N' GLU . 0 0 '48' . 15.728 6.599 -0.961 1.00 26.71 390 390 C 'CA' GLU . 0 0 '48' . 14.676 6.569 -1.970 1.00 29.73 391 391 C 'CB' GLU . 0 0 '48' . 14.308 5.129 -2.312 1.00 30.30 392 392 C 'CG' GLU . 0 0 '48' . 15.424 4.419 -3.053 1.00 31.14 393 393 C 'CD' GLU . 0 0 '48' . 15.160 2.934 -3.250 1.00 33.81 394 394 O 'OE1' GLU . 0 0 '48' . 14.143 2.414 -2.722 1.00 34.41 395 395 O 'OE2' GLU . 0 0 '48' . 15.985 2.291 -3.934 1.00 33.36 396 396 C 'C' GLU . 0 0 '48' . 13.438 7.338 -1.522 1.00 30.89 397 397 O 'O' GLU . 0 0 '48' . 12.660 7.794 -2.356 1.00 31.46 398 398 N 'N' GLN . 0 0 '49' . 13.255 7.494 -0.216 1.00 30.57 399 399 C 'CA' GLN . 0 0 '49' . 12.116 8.249 0.287 1.00 32.21 400 400 C 'CB' GLN . 0 0 '49' . 11.264 7.372 1.193 1.00 35.16 401 401 C 'CG' GLN . 0 0 '49' . 11.056 5.997 0.619 1.00 41.14 402 402 C 'CD' GLN . 0 0 '49' . 9.698 5.425 0.919 1.00 43.00 403 403 O 'OE1' GLN . 0 0 '49' . 9.530 4.209 0.904 1.00 46.39 404 404 N 'NE2' GLN . 0 0 '49' . 8.712 6.290 1.169 1.00 42.92 405 405 C 'C' GLN . 0 0 '49' . 12.540 9.505 1.048 1.00 32.14 406 406 O 'O' GLN . 0 0 '49' . 11.746 10.090 1.775 1.00 34.18 407 407 N 'N' ALA . 0 0 '50' . 13.786 9.926 0.882 1.00 31.68 408 408 C 'CA' ALA . 0 0 '50' . 14.265 11.113 1.582 1.00 30.88 409 409 C 'CB' ALA . 0 0 '50' . 15.756 11.283 1.368 1.00 30.75 410 410 C 'C' ALA . 0 0 '50' . 13.533 12.367 1.117 1.00 30.98 411 411 O 'O' ALA . 0 0 '50' . 13.193 12.513 -0.067 1.00 30.11 412 412 N 'N' GLY . 0 0 '51' . 13.277 13.264 2.064 1.00 30.09 413 413 C 'CA' GLY . 0 0 '51' . 12.609 14.516 1.755 1.00 28.15 414 414 C 'C' GLY . 0 0 '51' . 11.108 14.390 1.607 1.00 29.18 415 415 O 'O' GLY . 0 0 '51' . 10.439 15.344 1.222 1.00 30.93 416 416 N 'N' ALA . 0 0 '52' . 10.564 13.224 1.932 1.00 29.25 417 417 C 'CA' ALA . 0 0 '52' . 9.130 13.009 1.784 1.00 28.83 418 418 C 'CB' ALA . 0 0 '52' . 8.875 12.115 0.555 1.00 31.19 419 419 C 'C' ALA . 0 0 '52' . 8.484 12.369 3.005 1.00 29.03 420 420 O 'O' ALA . 0 0 '52' . 9.152 12.046 3.977 1.00 26.27 421 421 N 'N' ASP . 0 0 '53' . 7.163 12.196 2.930 1.00 28.68 422 422 C 'CA' ASP . 0 0 '53' . 6.401 11.541 3.995 1.00 27.90 423 423 C 'CB' ASP . 0 0 '53' . 4.930 11.941 3.890 1.00 29.69 424 424 C 'CG' ASP . 0 0 '53' . 4.104 11.405 5.030 1.00 31.00 425 425 O 'OD1' ASP . 0 0 '53' . 4.398 10.302 5.513 1.00 31.69 426 426 O 'OD2' ASP . 0 0 '53' . 3.152 12.088 5.444 1.00 34.06 427 427 C 'C' ASP . 0 0 '53' . 6.545 10.023 3.759 1.00 28.05 428 428 O 'O' ASP . 0 0 '53' . 6.026 9.479 2.769 1.00 27.67 429 429 N 'N' ALA . 0 0 '54' . 7.258 9.337 4.647 1.00 26.90 430 430 C 'CA' ALA . 0 0 '54' . 7.469 7.900 4.507 1.00 26.47 431 431 C 'CB' ALA . 0 0 '54' . 8.955 7.575 4.693 1.00 28.88 432 432 C 'C' ALA . 0 0 '54' . 6.649 7.068 5.483 1.00 25.63 433 433 O 'O' ALA . 0 0 '54' . 6.941 5.915 5.706 1.00 26.31 434 434 N 'N' THR . 0 0 '55' . 5.628 7.653 6.076 1.00 26.66 435 435 C 'CA' THR . 0 0 '55' . 4.803 6.934 7.039 1.00 26.44 436 436 C 'CB' THR . 0 0 '55' . 3.599 7.803 7.429 1.00 26.40 437 437 O 'OG1' THR . 0 0 '55' . 4.069 9.085 7.857 1.00 25.58 438 438 C 'CG2' THR . 0 0 '55' . 2.809 7.155 8.550 1.00 26.98 439 439 C 'C' THR . 0 0 '55' . 4.297 5.560 6.575 1.00 26.86 440 440 O 'O' THR . 0 0 '55' . 4.452 4.562 7.287 1.00 26.98 441 441 N 'N' GLU . 0 0 '56' . 3.679 5.504 5.393 1.00 28.28 442 442 C 'CA' GLU . 0 0 '56' . 3.150 4.242 4.875 1.00 30.79 443 443 C 'CB' GLU . 0 0 '56' . 2.509 4.453 3.505 1.00 36.47 444 444 C 'CG' GLU . 0 0 '56' . 1.421 5.510 3.486 1.00 45.75 445 445 C 'CD' GLU . 0 0 '56' . 0.336 5.246 4.519 1.00 51.49 446 446 O 'OE1' GLU . 0 0 '56' . -0.254 4.137 4.486 1.00 54.59 447 447 O 'OE2' GLU . 0 0 '56' . 0.076 6.147 5.357 1.00 54.29 448 448 C 'C' GLU . 0 0 '56' . 4.218 3.168 4.764 1.00 29.33 449 449 O 'O' GLU . 0 0 '56' . 4.025 2.037 5.211 1.00 29.19 450 450 N 'N' SER . 0 0 '57' . 5.352 3.498 4.158 1.00 28.70 451 451 C 'CA' SER . 0 0 '57' . 6.420 2.505 4.048 1.00 29.91 452 452 C 'CB' SER . 0 0 '57' . 7.574 3.057 3.223 1.00 30.80 453 453 O 'OG' SER . 0 0 '57' . 7.148 3.382 1.919 1.00 37.47 454 454 C 'C' SER . 0 0 '57' . 6.955 2.070 5.414 1.00 28.39 455 455 O 'O' SER . 0 0 '57' . 7.243 0.888 5.641 1.00 27.82 456 456 N 'N' PHE . 0 0 '58' . 7.108 3.023 6.327 1.00 28.01 457 457 C 'CA' PHE . 0 0 '58' . 7.614 2.693 7.655 1.00 26.62 458 458 C 'CB' PHE . 0 0 '58' . 7.739 3.963 8.501 1.00 27.86 459 459 C 'CG' PHE . 0 0 '58' . 8.214 3.719 9.908 1.00 26.30 460 460 C 'CD1' PHE . 0 0 '58' . 9.579 3.619 10.195 1.00 24.99 461 461 C 'CD2' PHE . 0 0 '58' . 7.301 3.607 10.950 1.00 26.33 462 462 C 'CE1' PHE . 0 0 '58' . 10.029 3.413 11.492 1.00 24.25 463 463 C 'CE2' PHE . 0 0 '58' . 7.740 3.398 12.273 1.00 28.03 464 464 C 'CZ' PHE . 0 0 '58' . 9.113 3.300 12.546 1.00 26.35 465 465 C 'C' PHE . 0 0 '58' . 6.687 1.699 8.359 1.00 27.96 466 466 O 'O' PHE . 0 0 '58' . 7.154 0.765 9.011 1.00 27.01 467 467 N 'N' GLU . 0 0 '59' . 5.377 1.918 8.245 1.00 27.09 468 468 C 'CA' GLU . 0 0 '59' . 4.397 1.035 8.905 1.00 28.00 469 469 C 'CB' GLU . 0 0 '59' . 3.032 1.749 9.031 1.00 27.44 470 470 C 'CG' GLU . 0 0 '59' . 3.033 2.963 9.983 1.00 25.39 471 471 C 'CD' GLU . 0 0 '59' . 3.360 2.609 11.430 1.00 26.93 472 472 O 'OE1' GLU . 0 0 '59' . 3.418 1.409 11.772 1.00 28.99 473 473 O 'OE2' GLU . 0 0 '59' . 3.548 3.538 12.241 1.00 27.40 474 474 C 'C' GLU . 0 0 '59' . 4.218 -0.293 8.158 1.00 28.76 475 475 O 'O' GLU . 0 0 '59' . 4.073 -1.351 8.776 1.00 30.74 476 476 N 'N' ASP . 0 0 '60' . 4.230 -0.240 6.835 1.00 31.54 477 477 C 'CA' ASP . 0 0 '60' . 4.075 -1.451 6.022 1.00 35.22 478 478 C 'CB' ASP . 0 0 '60' . 4.107 -1.109 4.526 1.00 39.02 479 479 C 'CG' ASP . 0 0 '60' . 2.820 -0.465 4.051 1.00 45.40 480 480 O 'OD1' ASP . 0 0 '60' . 1.772 -0.700 4.697 1.00 49.22 481 481 O 'OD2' ASP . 0 0 '60' . 2.848 0.266 3.033 1.00 49.63 482 482 C 'C' ASP . 0 0 '60' . 5.144 -2.483 6.336 1.00 35.35 483 483 O 'O' ASP . 0 0 '60' . 4.881 -3.686 6.318 1.00 36.57 484 484 N 'N' ILE . 0 0 '61' . 6.347 -2.012 6.635 1.00 35.75 485 485 C 'CA' ILE . 0 0 '61' . 7.458 -2.892 6.956 1.00 35.83 486 486 C 'CB' ILE . 0 0 '61' . 8.777 -2.079 7.103 1.00 36.22 487 487 C 'CG2' ILE . 0 0 '61' . 9.815 -2.883 7.862 1.00 35.97 488 488 C 'CG1' ILE . 0 0 '61' . 9.259 -1.636 5.716 1.00 37.37 489 489 C 'CD1' ILE . 0 0 '61' . 9.421 -2.782 4.719 1.00 38.73 490 490 C 'C' ILE . 0 0 '61' . 7.202 -3.669 8.243 1.00 35.77 491 491 O 'O' ILE . 0 0 '61' . 7.604 -4.823 8.377 1.00 35.43 492 492 N 'N' GLY . 0 0 '62' . 6.511 -3.040 9.185 1.00 34.62 493 493 C 'CA' GLY . 0 0 '62' . 6.267 -3.708 10.447 1.00 34.37 494 494 C 'C' GLY . 0 0 '62' . 7.458 -3.515 11.370 1.00 34.64 495 495 O 'O' GLY . 0 0 '62' . 8.022 -4.488 11.888 1.00 36.05 496 496 N 'N' HIS . 0 0 '63' . 7.859 -2.261 11.568 1.00 31.08 497 497 C 'CA' HIS . 0 0 '63' . 8.973 -1.966 12.455 1.00 31.22 498 498 C 'CB' HIS . 0 0 '63' . 9.360 -0.478 12.370 1.00 29.32 499 499 C 'CG' HIS . 0 0 '63' . 10.124 -0.134 11.130 1.00 26.48 500 500 C 'CD2' HIS . 0 0 '63' . 11.456 -0.108 10.882 1.00 27.58 501 501 N 'ND1' HIS . 0 0 '63' . 9.507 0.181 9.943 1.00 24.14 502 502 C 'CE1' HIS . 0 0 '63' . 10.422 0.388 9.014 1.00 28.76 503 503 N 'NE2' HIS . 0 0 '63' . 11.613 0.221 9.558 1.00 24.29 504 504 C 'C' HIS . 0 0 '63' . 8.629 -2.324 13.896 1.00 31.96 505 505 O 'O' HIS . 0 0 '63' . 7.478 -2.185 14.327 1.00 34.28 506 506 N 'N' SER . 0 0 '64' . 9.632 -2.773 14.638 1.00 30.59 507 507 C 'CA' SER . 0 0 '64' . 9.462 -3.158 16.033 1.00 30.46 508 508 C 'CB' SER . 0 0 '64' . 10.678 -3.951 16.478 1.00 31.18 509 509 O 'OG' SER . 0 0 '64' . 11.769 -3.066 16.653 1.00 28.08 510 510 C 'C' SER . 0 0 '64' . 9.312 -1.958 16.982 1.00 29.41 511 511 O 'O' SER . 0 0 '64' . 9.549 -0.794 16.600 1.00 27.22 512 512 N 'N' PRO . 0 0 '65' . 8.896 -2.226 18.235 1.00 29.74 513 513 C 'CD' PRO . 0 0 '65' . 8.271 -3.481 18.713 1.00 30.40 514 514 C 'CA' PRO . 0 0 '65' . 8.738 -1.154 19.223 1.00 29.38 515 515 C 'CB' PRO . 0 0 '65' . 8.230 -1.902 20.463 1.00 29.96 516 516 C 'CG' PRO . 0 0 '65' . 7.432 -3.001 19.897 1.00 30.82 517 517 C 'C' PRO . 0 0 '65' . 10.102 -0.481 19.459 1.00 28.28 518 518 O 'O' PRO . 0 0 '65' . 10.188 0.713 19.736 1.00 27.45 519 519 N 'N' ASP . 0 0 '66' . 11.183 -1.250 19.344 1.00 30.45 520 520 C 'CA' ASP . 0 0 '66' . 12.514 -0.679 19.548 1.00 31.43 521 521 C 'CB' ASP . 0 0 '66' . 13.571 -1.782 19.653 1.00 36.10 522 522 C 'CG' ASP . 0 0 '66' . 13.387 -2.648 20.892 1.00 41.67 523 523 O 'OD1' ASP . 0 0 '66' . 13.166 -2.099 22.001 1.00 42.93 524 524 O 'OD2' ASP . 0 0 '66' . 13.468 -3.882 20.751 1.00 46.81 525 525 C 'C' ASP . 0 0 '66' . 12.877 0.273 18.416 1.00 29.00 526 526 O 'O' ASP . 0 0 '66' . 13.534 1.270 18.636 1.00 29.11 527 527 N 'N' ALA . 0 0 '67' . 12.443 -0.040 17.203 1.00 28.72 528 528 C 'CA' ALA . 0 0 '67' . 12.689 0.836 16.061 1.00 26.96 529 529 C 'CB' ALA . 0 0 '67' . 12.180 0.163 14.787 1.00 26.91 530 530 C 'C' ALA . 0 0 '67' . 11.951 2.175 16.289 1.00 27.25 531 531 O 'O' ALA . 0 0 '67' . 12.477 3.256 16.009 1.00 26.36 532 532 N 'N' ARG . 0 0 '68' . 10.713 2.104 16.773 1.00 27.02 533 533 C 'CA' ARG . 0 0 '68' . 9.960 3.329 17.039 1.00 26.44 534 534 C 'CB' ARG . 0 0 '68' . 8.556 3.014 17.556 1.00 26.64 535 535 C 'CG' ARG . 0 0 '68' . 7.724 2.267 16.586 1.00 26.91 536 536 C 'CD' ARG . 0 0 '68' . 6.276 2.250 17.049 1.00 26.72 537 537 N 'NE' ARG . 0 0 '68' . 5.507 1.345 16.209 1.00 28.01 538 538 C 'CZ' ARG . 0 0 '68' . 4.874 1.715 15.103 1.00 27.42 539 539 N 'NH1' ARG . 0 0 '68' . 4.911 2.981 14.695 1.00 27.14 540 540 N 'NH2' ARG . 0 0 '68' . 4.199 0.817 14.410 1.00 30.88 541 541 C 'C' ARG . 0 0 '68' . 10.645 4.196 18.074 1.00 27.05 542 542 O 'O' ARG . 0 0 '68' . 10.638 5.427 17.975 1.00 26.81 543 543 N 'N' GLU . 0 0 '69' . 11.214 3.561 19.096 1.00 28.63 544 544 C 'CA' GLU . 0 0 '69' . 11.901 4.318 20.141 1.00 30.69 545 545 C 'CB' GLU . 0 0 '69' . 12.300 3.396 21.304 1.00 35.23 546 546 C 'CG' GLU . 0 0 '69' . 11.093 2.951 22.112 1.00 44.42 547 547 C 'CD' GLU . 0 0 '69' . 11.430 2.571 23.542 1.00 48.57 548 548 O 'OE1' GLU . 0 0 '69' . 11.893 3.453 24.303 1.00 53.09 549 549 O 'OE2' GLU . 0 0 '69' . 11.224 1.393 23.900 1.00 51.77 550 550 C 'C' GLU . 0 0 '69' . 13.115 5.054 19.606 1.00 30.68 551 551 O 'O' GLU . 0 0 '69' . 13.439 6.151 20.068 1.00 29.77 552 552 N 'N' MET . 0 0 '70' . 13.778 4.462 18.620 1.00 31.22 553 553 C 'CA' MET . 0 0 '70' . 14.960 5.080 18.010 1.00 33.09 554 554 C 'CB' MET . 0 0 '70' . 15.548 4.170 16.944 1.00 35.02 555 555 C 'CG' MET . 0 0 '70' . 16.184 2.925 17.477 1.00 41.32 556 556 S 'SD' MET . 0 0 '70' . 16.957 2.074 16.091 1.00 45.96 557 557 C 'CE' MET . 0 0 '70' . 18.396 3.135 15.817 1.00 47.61 558 558 C 'C' MET . 0 0 '70' . 14.630 6.409 17.359 1.00 32.42 559 559 O 'O' MET . 0 0 '70' . 15.491 7.269 17.234 1.00 31.52 560 560 N 'N' LEU . 0 0 '71' . 13.378 6.576 16.931 1.00 31.46 561 561 C 'CA' LEU . 0 0 '71' . 12.962 7.820 16.290 1.00 31.41 562 562 C 'CB' LEU . 0 0 '71' . 11.472 7.764 15.948 1.00 31.54 563 563 C 'CG' LEU . 0 0 '71' . 11.090 7.016 14.688 1.00 30.74 564 564 C 'CD1' LEU . 0 0 '71' . 9.551 6.948 14.598 1.00 32.56 565 565 C 'CD2' LEU . 0 0 '71' . 11.698 7.733 13.485 1.00 31.42 566 566 C 'C' LEU . 0 0 '71' . 13.203 9.077 17.104 1.00 31.59 567 567 O 'O' LEU . 0 0 '71' . 13.541 10.123 16.550 1.00 31.51 568 568 N 'N' LYS . 0 0 '72' . 13.017 8.988 18.418 1.00 30.82 569 569 C 'CA' LYS . 0 0 '72' . 13.186 10.137 19.282 1.00 31.80 570 570 C 'CB' LYS . 0 0 '72' . 13.004 9.744 20.743 1.00 33.68 571 571 C 'CG' LYS . 0 0 '72' . 11.633 9.244 21.087 1.00 37.47 572 572 C 'CD' LYS . 0 0 '72' . 11.692 8.657 22.473 1.00 39.15 573 573 C 'CE' LYS . 0 0 '72' . 10.427 7.937 22.842 1.00 40.98 574 574 N 'NZ' LYS . 0 0 '72' . 10.640 7.310 24.158 1.00 42.06 575 575 C 'C' LYS . 0 0 '72' . 14.518 10.835 19.135 1.00 31.76 576 576 O 'O' LYS . 0 0 '72' . 14.603 12.054 19.257 1.00 31.63 577 577 N 'N' GLN . 0 0 '73' . 15.564 10.073 18.874 1.00 31.30 578 578 C 'CA' GLN . 0 0 '73' . 16.878 10.695 18.731 1.00 32.40 579 579 C 'CB' GLN . 0 0 '73' . 17.949 9.623 18.558 1.00 35.06 580 580 C 'CG' GLN . 0 0 '73' . 17.752 8.390 19.399 1.00 42.39 581 581 C 'CD' GLN . 0 0 '73' . 18.910 7.413 19.254 1.00 46.65 582 582 O 'OE1' GLN . 0 0 '73' . 18.807 6.252 19.658 1.00 50.51 583 583 N 'NE2' GLN . 0 0 '73' . 20.022 7.881 18.685 1.00 46.49 584 584 C 'C' GLN . 0 0 '73' . 16.958 11.636 17.530 1.00 30.36 585 585 O 'O' GLN . 0 0 '73' . 17.777 12.547 17.516 1.00 32.00 586 586 N 'N' TYR . 0 0 '74' . 16.102 11.436 16.527 1.00 27.88 587 587 C 'CA' TYR . 0 0 '74' . 16.201 12.225 15.302 1.00 26.86 588 588 C 'CB' TYR . 0 0 '74' . 16.266 11.255 14.106 1.00 26.07 589 589 C 'CG' TYR . 0 0 '74' . 17.316 10.161 14.298 1.00 27.83 590 590 C 'CD1' TYR . 0 0 '74' . 18.678 10.475 14.282 1.00 31.29 591 591 C 'CE1' TYR . 0 0 '74' . 19.645 9.505 14.514 1.00 31.41 592 592 C 'CD2' TYR . 0 0 '74' . 16.948 8.840 14.550 1.00 29.36 593 593 C 'CE2' TYR . 0 0 '74' . 17.922 7.844 14.785 1.00 31.89 594 594 C 'CZ' TYR . 0 0 '74' . 19.265 8.199 14.763 1.00 33.08 595 595 O 'OH' TYR . 0 0 '74' . 20.238 7.256 14.978 1.00 34.61 596 596 C 'C' TYR . 0 0 '74' . 15.116 13.269 15.070 1.00 27.17 597 597 O 'O' TYR . 0 0 '74' . 15.126 13.961 14.059 1.00 25.43 598 598 N 'N' TYR . 0 0 '75' . 14.202 13.373 16.020 1.00 25.54 599 599 C 'CA' TYR . 0 0 '75' . 13.113 14.320 15.946 1.00 25.72 600 600 C 'CB' TYR . 0 0 '75' . 12.181 14.085 17.132 1.00 26.25 601 601 C 'CG' TYR . 0 0 '75' . 11.108 15.138 17.257 1.00 26.37 602 602 C 'CD1' TYR . 0 0 '75' . 10.094 15.239 16.302 1.00 26.26 603 603 C 'CE1' TYR . 0 0 '75' . 9.060 16.173 16.440 1.00 24.89 604 604 C 'CD2' TYR . 0 0 '75' . 11.077 15.999 18.354 1.00 29.31 605 605 C 'CE2' TYR . 0 0 '75' . 10.041 16.942 18.511 1.00 30.32 606 606 C 'CZ' TYR . 0 0 '75' . 9.038 17.012 17.545 1.00 28.90 607 607 O 'OH' TYR . 0 0 '75' . 7.993 17.886 17.727 1.00 30.73 608 608 C 'C' TYR . 0 0 '75' . 13.623 15.770 15.956 1.00 25.10 609 609 O 'O' TYR . 0 0 '75' . 14.383 16.164 16.851 1.00 23.78 610 610 N 'N' ILE . 0 0 '76' . 13.233 16.553 14.952 1.00 22.27 611 611 C 'CA' ILE . 0 0 '76' . 13.636 17.958 14.897 1.00 23.95 612 612 C 'CB' ILE . 0 0 '76' . 14.620 18.268 13.745 1.00 25.11 613 613 C 'CG2' ILE . 0 0 '76' . 15.967 17.508 13.979 1.00 26.14 614 614 C 'CG1' ILE . 0 0 '76' . 13.986 17.923 12.385 1.00 25.81 615 615 C 'CD1' ILE . 0 0 '76' . 14.754 18.555 11.194 1.00 27.81 616 616 C 'C' ILE . 0 0 '76' . 12.469 18.951 14.806 1.00 24.49 617 617 O 'O' ILE . 0 0 '76' . 12.662 20.162 14.933 1.00 24.49 618 618 N 'N' GLY . 0 0 '77' . 11.254 18.457 14.595 1.00 24.28 619 619 C 'CA' GLY . 0 0 '77' . 10.145 19.384 14.509 1.00 24.30 620 620 C 'C' GLY . 0 0 '77' . 8.887 18.746 13.956 1.00 23.35 621 621 O 'O' GLY . 0 0 '77' . 8.863 17.570 13.601 1.00 23.20 622 622 N 'N' ASP . 0 0 '78' . 7.823 19.536 13.908 1.00 23.38 623 623 C 'CA' ASP . 0 0 '78' . 6.544 19.055 13.401 1.00 22.05 624 624 C 'CB' ASP . 0 0 '78' . 5.399 19.498 14.330 1.00 22.35 625 625 C 'CG' ASP . 0 0 '78' . 5.390 18.785 15.662 1.00 27.67 626 626 O 'OD1' ASP . 0 0 '78' . 6.313 17.989 15.966 1.00 26.16 627 627 O 'OD2' ASP . 0 0 '78' . 4.429 19.036 16.420 1.00 27.40 628 628 C 'C' ASP . 0 0 '78' . 6.252 19.657 12.028 1.00 22.20 629 629 O 'O' ASP . 0 0 '78' . 6.701 20.748 11.704 1.00 22.62 630 630 N 'N' VAL . 0 0 '79' . 5.464 18.950 11.233 1.00 22.20 631 631 C 'CA' VAL . 0 0 '79' . 5.054 19.482 9.948 1.00 22.87 632 632 C 'CB' VAL . 0 0 '79' . 4.475 18.371 9.046 1.00 23.85 633 633 C 'CG1' VAL . 0 0 '79' . 3.914 18.979 7.754 1.00 23.92 634 634 C 'CG2' VAL . 0 0 '79' . 5.573 17.322 8.723 1.00 26.86 635 635 C 'C' VAL . 0 0 '79' . 3.942 20.507 10.260 1.00 23.13 636 636 O 'O' VAL . 0 0 '79' . 3.084 20.260 11.093 1.00 23.21 637 637 N 'N' HIS . 0 0 '80' . 3.972 21.639 9.581 1.00 22.39 638 638 C 'CA' HIS . 0 0 '80' . 2.964 22.697 9.759 1.00 23.59 639 639 C 'CB' HIS . 0 0 '80' . 3.271 23.793 8.742 1.00 23.21 640 640 C 'CG' HIS . 0 0 '80' . 2.444 25.027 8.909 1.00 26.11 641 641 C 'CD2' HIS . 0 0 '80' . 2.786 26.277 9.304 1.00 25.19 642 642 N 'ND1' HIS . 0 0 '80' . 1.087 25.059 8.650 1.00 26.24 643 643 C 'CE1' HIS . 0 0 '80' . 0.633 26.282 8.879 1.00 26.86 644 644 N 'NE2' HIS . 0 0 '80' . 1.642 27.035 9.280 1.00 25.08 645 645 C 'C' HIS . 0 0 '80' . 1.576 22.065 9.489 1.00 23.95 646 646 O 'O' HIS . 0 0 '80' . 1.409 21.341 8.512 1.00 23.02 647 647 N 'N' PRO . 0 0 '81' . 0.569 22.338 10.342 1.00 24.93 648 648 C 'CD' PRO . 0 0 '81' . 0.558 23.294 11.459 1.00 26.85 649 649 C 'CA' PRO . 0 0 '81' . -0.771 21.756 10.149 1.00 27.99 650 650 C 'CB' PRO . 0 0 '81' . -1.616 22.421 11.245 1.00 29.95 651 651 C 'CG' PRO . 0 0 '81' . -0.622 22.839 12.263 1.00 31.77 652 652 C 'C' PRO . 0 0 '81' . -1.393 21.957 8.771 1.00 29.40 653 653 O 'O' PRO . 0 0 '81' . -2.151 21.098 8.297 1.00 30.81 654 654 N 'N' ASN . 0 0 '82' . -1.104 23.089 8.138 1.00 29.11 655 655 C 'CA' ASN . 0 0 '82' . -1.654 23.367 6.812 1.00 31.55 656 656 C 'CB' ASN . 0 0 '82' . -1.334 24.795 6.353 1.00 32.06 657 657 C 'CG' ASN . 0 0 '82' . -2.211 25.838 7.036 1.00 35.76 658 658 O 'OD1' ASN . 0 0 '82' . -3.155 25.498 7.747 1.00 36.91 659 659 N 'ND2' ASN . 0 0 '82' . -1.903 27.106 6.818 1.00 36.56 660 660 C 'C' ASN . 0 0 '82' . -1.148 22.397 5.755 1.00 32.09 661 661 O 'O' ASN . 0 0 '82' . -1.752 22.295 4.688 1.00 30.74 662 662 N 'N' ASP . 0 0 '83' . -0.038 21.706 6.030 1.00 31.01 663 663 C 'CA' ASP . 0 0 '83' . 0.506 20.749 5.061 1.00 32.23 664 664 C 'CB' ASP . 0 0 '83' . 2.037 20.839 4.972 1.00 30.62 665 665 C 'CG' ASP . 0 0 '83' . 2.512 22.119 4.338 1.00 33.16 666 666 O 'OD1' ASP . 0 0 '83' . 1.724 22.750 3.594 1.00 31.12 667 667 O 'OD2' ASP . 0 0 '83' . 3.685 22.492 4.570 1.00 31.03 668 668 C 'C' ASP . 0 0 '83' . 0.122 19.301 5.363 1.00 34.37 669 669 O 'O' ASP . 0 0 '83' . 0.504 18.402 4.625 1.00 32.71 670 670 N 'N' LEU . 0 0 '84' . -0.616 19.065 6.440 1.00 38.58 671 671 C 'CA' LEU . 0 0 '84' . -1.026 17.697 6.766 1.00 44.69 672 672 C 'CB' LEU . 0 0 '84' . -1.293 17.560 8.263 1.00 43.72 673 673 C 'CG' LEU . 0 0 '84' . -0.012 17.767 9.075 1.00 44.71 674 674 C 'CD1' LEU . 0 0 '84' . -0.316 17.656 10.550 1.00 47.39 675 675 C 'CD2' LEU . 0 0 '84' . 1.035 16.741 8.657 1.00 44.64 676 676 C 'C' LEU . 0 0 '84' . -2.267 17.341 5.950 1.00 49.17 677 677 O 'O' LEU . 0 0 '84' . -3.168 18.158 5.790 1.00 48.88 678 678 N 'N' LYS . 0 0 '85' . -2.303 16.120 5.427 1.00 56.24 679 679 C 'CA' LYS . 0 0 '85' . -3.422 15.686 4.594 1.00 62.83 680 680 C 'CB' LYS . 0 0 '85' . -2.901 14.882 3.402 1.00 63.92 681 681 C 'CG' LYS . 0 0 '85' . -2.449 15.729 2.230 1.00 66.05 682 682 C 'CD' LYS . 0 0 '85' . -1.904 14.851 1.122 1.00 67.05 683 683 C 'CE' LYS . 0 0 '85' . -1.397 15.682 -0.040 1.00 68.38 684 684 N 'NZ' LYS . 0 0 '85' . -0.766 14.830 -1.085 1.00 69.53 685 685 C 'C' LYS . 0 0 '85' . -4.543 14.891 5.259 1.00 66.58 686 686 O 'O' LYS . 0 0 '85' . -4.360 14.287 6.327 1.00 67.07 687 687 N 'N' PRO . 0 0 '86' . -5.732 14.898 4.620 1.00 69.79 688 688 C 'CD' PRO . 0 0 '86' . -6.058 15.935 3.627 1.00 70.13 689 689 C 'CA' PRO . 0 0 '86' . -6.960 14.210 5.042 1.00 71.85 690 690 C 'CB' PRO . 0 0 '86' . -8.077 15.108 4.485 1.00 71.48 691 691 C 'CG' PRO . 0 0 '86' . -7.378 16.413 4.135 1.00 71.33 692 692 C 'C' PRO . 0 0 '86' . -7.048 12.780 4.471 1.00 73.34 693 693 O 'O' PRO . 0 0 '86' . -6.113 12.351 3.749 1.00 73.70 694 694 O 'OXT' PRO . 0 0 '86' . -8.069 12.108 4.746 1.00 74.99 695 695 FE 'FE' HEM . 0 0 '87' . 13.701 0.524 8.987 1.00 27.01 696 696 CX2 'CHA' HEM . 0 0 '87' . 14.616 -2.740 9.619 1.00 28.12 697 697 CX3 'CHB' HEM . 0 0 '87' . 14.698 1.414 12.112 1.00 26.31 698 698 CX4 'CHC' HEM . 0 0 '87' . 12.721 3.772 8.388 1.00 23.18 699 699 CX5 'CHD' HEM . 0 0 '87' . 12.740 -0.341 5.844 1.00 24.62 700 700 NX6 'NA' HEM . 0 0 '87' . 14.492 -0.449 10.533 1.00 27.81 701 701 CX7 'C1A' HEM . 0 0 '87' . 14.776 -1.820 10.645 1.00 28.31 702 702 CX8 'C2A' HEM . 0 0 '87' . 15.211 -2.141 11.951 1.00 30.57 703 703 CX9 'C3A' HEM . 0 0 '87' . 15.259 -0.965 12.660 1.00 29.69 704 704 CX10 'C4A' HEM . 0 0 '87' . 14.823 0.080 11.777 1.00 27.05 705 705 CX11 'CMA' HEM . 0 0 '87' . 15.655 -0.821 14.013 1.00 28.92 706 706 CX13 'CAA' HEM . 0 0 '87' . 15.551 -3.560 12.480 1.00 35.37 707 707 CX14 'CBA' HEM . 0 0 '87' . 14.222 -4.281 12.872 1.00 44.98 708 708 CX15 'CGA' HEM . 0 0 '87' . 14.342 -5.685 13.407 1.00 53.93 709 709 OX16 'O1A' HEM . 0 0 '87' . 13.506 -6.551 12.980 1.00 57.27 710 710 OX17 'O2A' HEM . 0 0 '87' . 15.249 -5.929 14.277 1.00 58.48 711 711 NX18 'NB' HEM . 0 0 '87' . 13.739 2.189 10.004 1.00 23.82 712 712 CX19 'C1B' HEM . 0 0 '87' . 14.193 2.386 11.287 1.00 24.97 713 713 CX20 'C2B' HEM . 0 0 '87' . 14.066 3.762 11.681 1.00 26.30 714 714 CX21 'C3B' HEM . 0 0 '87' . 13.520 4.464 10.675 1.00 26.66 715 715 CX22 'C4B' HEM . 0 0 '87' . 13.306 3.472 9.618 1.00 25.79 716 716 CX23 'CMB' HEM . 0 0 '87' . 14.485 4.301 13.040 1.00 25.87 717 717 NX24 'NC' HEM . 0 0 '87' . 12.881 1.520 7.475 1.00 25.70 718 718 CX25 'C1C' HEM . 0 0 '87' . 12.505 2.868 7.394 1.00 25.43 719 719 CX26 'C2C' HEM . 0 0 '87' . 11.898 3.176 6.109 1.00 25.94 720 720 CX27 'C3C' HEM . 0 0 '87' . 11.916 2.040 5.365 1.00 27.11 721 721 CX28 'C4C' HEM . 0 0 '87' . 12.530 1.009 6.214 1.00 25.55 722 722 CX29 'CMC' HEM . 0 0 '87' . 11.337 4.522 5.636 1.00 28.84 723 723 CX30 'CAC' HEM . 0 0 '87' . 11.409 1.878 3.945 1.00 31.43 724 724 CX31 'CBC' HEM . 0 0 '87' . 10.409 1.065 3.546 1.00 39.99 725 725 NX32 'ND' HEM . 0 0 '87' . 13.700 -1.148 7.960 1.00 28.22 726 726 CX33 'C1D' HEM . 0 0 '87' . 13.274 -1.342 6.647 1.00 27.99 727 727 CX34 'C2D' HEM . 0 0 '87' . 13.455 -2.727 6.216 1.00 29.01 728 728 CX35 'C3D' HEM . 0 0 '87' . 13.977 -3.427 7.279 1.00 30.84 729 729 CX36 'C4D' HEM . 0 0 '87' . 14.122 -2.436 8.354 1.00 30.30 730 730 CX37 'CMD' HEM . 0 0 '87' . 13.122 -3.298 4.843 1.00 29.24 731 731 CX38 'CAD' HEM . 0 0 '87' . 14.333 -4.935 7.333 1.00 35.00 732 732 CX39 'CBD' HEM . 0 0 '87' . 13.223 -5.768 8.030 1.00 43.97 733 733 CX40 'CGD' HEM . 0 0 '87' . 13.416 -7.255 7.855 1.00 49.02 734 734 OX41 'O1D' HEM . 0 0 '87' . 14.420 -7.787 8.397 1.00 53.02 735 735 OX42 'O2D' HEM . 0 0 '87' . 12.565 -7.872 7.155 1.00 52.84 736 736 CX43 'CAB' HEM . 0 0 '87' . 13.214 5.909 10.703 1.00 29.47 737 737 CX45 'CBB' HEM . 0 0 '87' . 13.932 6.747 9.664 1.00 35.02 738 738 C 'CB' ASP . 0 0 '1' . -17.564 -9.673 25.518 1.00 58.05 739 739 C 'CG' ASP . 0 0 '1' . -17.510 -11.173 25.786 1.00 60.16 740 740 O 'OD1' ASP . 0 0 '1' . -16.426 -11.764 25.583 1.00 61.19 741 741 O 'OD2' ASP . 0 0 '1' . -18.543 -11.757 26.201 1.00 59.82 742 742 C 'C' ASP . 0 0 '1' . -15.209 -8.886 25.852 1.00 54.53 743 743 O 'O' ASP . 0 0 '1' . -15.494 -8.838 27.055 1.00 53.65 744 744 N 'N' ASP . 0 0 '1' . -15.911 -10.098 23.713 1.00 57.99 745 745 C 'CA' ASP . 0 0 '1' . -16.304 -9.153 24.807 1.00 56.58 746 746 N 'N' PRO . 0 0 '2' . -13.941 -8.729 25.414 1.00 52.08 747 747 C 'CD' PRO . 0 0 '2' . -13.371 -8.984 24.077 1.00 51.42 748 748 C 'CA' PRO . 0 0 '2' . -12.873 -8.462 26.391 1.00 50.31 749 749 C 'CB' PRO . 0 0 '2' . -11.629 -8.300 25.509 1.00 50.18 750 750 C 'CG' PRO . 0 0 '2' . -11.900 -9.252 24.390 1.00 51.43 751 751 C 'C' PRO . 0 0 '2' . -13.169 -7.202 27.218 1.00 48.41 752 752 O 'O' PRO . 0 0 '2' . -13.858 -6.282 26.755 1.00 47.73 753 753 N 'N' ALA . 0 0 '3' . -12.644 -7.163 28.438 1.00 46.18 754 754 C 'CA' ALA . 0 0 '3' . -12.853 -6.021 29.330 1.00 44.23 755 755 C 'CB' ALA . 0 0 '3' . -12.711 -6.474 30.775 1.00 43.50 756 756 C 'C' ALA . 0 0 '3' . -11.859 -4.898 29.050 1.00 43.20 757 757 O 'O' ALA . 0 0 '3' . -11.977 -3.802 29.590 1.00 43.69 758 758 N 'N' VAL . 0 0 '4' . -10.887 -5.177 28.190 1.00 40.64 759 759 C 'CA' VAL . 0 0 '4' . -9.832 -4.220 27.873 1.00 37.57 760 760 C 'CB' VAL . 0 0 '4' . -8.429 -4.850 28.168 1.00 37.91 761 761 C 'CG1' VAL . 0 0 '4' . -7.340 -3.830 27.982 1.00 38.54 762 762 C 'CG2' VAL . 0 0 '4' . -8.388 -5.414 29.570 1.00 39.80 763 763 C 'C' VAL . 0 0 '4' . -9.837 -3.810 26.413 1.00 34.97 764 764 O 'O' VAL . 0 0 '4' . -10.114 -4.625 25.537 1.00 34.48 765 765 N 'N' THR . 0 0 '5' . -9.529 -2.548 26.142 1.00 33.54 766 766 C 'CA' THR . 0 0 '5' . -9.436 -2.102 24.762 1.00 33.50 767 767 C 'CB' THR . 0 0 '5' . -9.955 -0.668 24.560 1.00 36.22 768 768 O 'OG1' THR . 0 0 '5' . -11.352 -0.611 24.869 1.00 39.83 769 769 C 'CG2' THR . 0 0 '5' . -9.730 -0.232 23.112 1.00 36.69 770 770 C 'C' THR . 0 0 '5' . -7.939 -2.093 24.455 1.00 31.42 771 771 O 'O' THR . 0 0 '5' . -7.144 -1.549 25.231 1.00 30.48 772 772 N 'N' TYR . 0 0 '6' . -7.556 -2.688 23.337 1.00 30.68 773 773 C 'CA' TYR . 0 0 '6' . -6.149 -2.724 22.952 1.00 28.89 774 774 C 'CB' TYR . 0 0 '6' . -5.764 -4.138 22.547 1.00 28.24 775 775 C 'CG' TYR . 0 0 '6' . -5.786 -5.104 23.696 1.00 27.05 776 776 C 'CD1' TYR . 0 0 '6' . -4.731 -5.164 24.623 1.00 25.98 777 777 C 'CE1' TYR . 0 0 '6' . -4.785 -6.032 25.717 1.00 24.37 778 778 C 'CD2' TYR . 0 0 '6' . -6.879 -5.935 23.894 1.00 28.28 779 779 C 'CE2' TYR . 0 0 '6' . -6.946 -6.802 24.985 1.00 25.01 780 780 C 'CZ' TYR . 0 0 '6' . -5.910 -6.843 25.889 1.00 26.50 781 781 O 'OH' TYR . 0 0 '6' . -6.028 -7.654 26.988 1.00 24.92 782 782 C 'C' TYR . 0 0 '6' . -5.877 -1.762 21.806 1.00 29.70 783 783 O 'O' TYR . 0 0 '6' . -6.704 -1.617 20.906 1.00 30.63 784 784 N 'N' TYR . 0 0 '7' . -4.716 -1.106 21.829 1.00 27.55 785 785 C 'CA' TYR . 0 0 '7' . -4.345 -0.173 20.766 1.00 26.92 786 786 C 'CB' TYR . 0 0 '7' . -4.229 1.249 21.308 1.00 28.25 787 787 C 'CG' TYR . 0 0 '7' . -5.550 1.872 21.695 1.00 31.85 788 788 C 'CD1' TYR . 0 0 '7' . -6.429 2.324 20.716 1.00 32.32 789 789 C 'CE1' TYR . 0 0 '7' . -7.646 2.897 21.049 1.00 34.90 790 790 C 'CD2' TYR . 0 0 '7' . -5.918 2.003 23.032 1.00 33.37 791 791 C 'CE2' TYR . 0 0 '7' . -7.155 2.582 23.384 1.00 37.00 792 792 C 'CZ' TYR . 0 0 '7' . -8.004 3.024 22.372 1.00 37.12 793 793 O 'OH' TYR . 0 0 '7' . -9.213 3.606 22.661 1.00 39.11 794 794 C 'C' TYR . 0 0 '7' . -2.996 -0.565 20.184 1.00 26.01 795 795 O 'O' TYR . 0 0 '7' . -2.080 -0.886 20.922 1.00 26.16 796 796 N 'N' ARG . 0 0 '8' . -2.880 -0.535 18.867 1.00 26.28 797 797 C 'CA' ARG . 0 0 '8' . -1.599 -0.836 18.210 1.00 28.88 798 798 C 'CB' ARG . 0 0 '8' . -1.864 -1.201 16.747 1.00 32.88 799 799 C 'CG' ARG . 0 0 '8' . -2.866 -2.348 16.605 1.00 39.43 800 800 C 'CD' ARG . 0 0 '8' . -2.274 -3.474 15.796 1.00 47.07 801 801 N 'NE' ARG . 0 0 '8' . -0.954 -3.832 16.304 1.00 51.36 802 802 C 'CZ' ARG . 0 0 '8' . -0.057 -4.548 15.629 1.00 54.47 803 803 N 'NH1' ARG . 0 0 '8' . -0.330 -4.993 14.410 1.00 56.44 804 804 N 'NH2' ARG . 0 0 '8' . 1.121 -4.815 16.174 1.00 57.44 805 805 C 'C' ARG . 0 0 '8' . -0.719 0.423 18.312 1.00 25.01 806 806 O 'O' ARG . 0 0 '8' . -1.238 1.524 18.401 1.00 23.48 807 807 N 'N' LEU . 0 0 '9' . 0.608 0.281 18.318 1.00 26.17 808 808 C 'CA' LEU . 0 0 '9' . 1.468 1.464 18.426 1.00 25.03 809 809 C 'CB' LEU . 0 0 '9' . 2.938 1.044 18.589 1.00 26.04 810 810 C 'CG' LEU . 0 0 '9' . 3.217 0.456 19.979 1.00 27.17 811 811 C 'CD1' LEU . 0 0 '9' . 4.700 0.021 20.062 1.00 28.24 812 812 C 'CD2' LEU . 0 0 '9' . 2.894 1.505 21.055 1.00 26.33 813 813 C 'C' LEU . 0 0 '9' . 1.297 2.398 17.237 1.00 25.97 814 814 O 'O' LEU . 0 0 '9' . 1.469 3.602 17.357 1.00 26.91 815 815 N 'N' GLU . 0 0 '10' . 0.959 1.842 16.084 1.00 25.42 816 816 C 'CA' GLU . 0 0 '10' . 0.718 2.655 14.907 1.00 27.78 817 817 C 'CB' GLU . 0 0 '10' . 0.379 1.753 13.712 1.00 30.44 818 818 C 'CG' GLU . 0 0 '10' . -0.304 2.499 12.586 1.00 35.69 819 819 C 'CD' GLU . 0 0 '10' . -0.452 1.672 11.328 1.00 38.49 820 820 O 'OE1' GLU . 0 0 '10' . -0.467 0.414 11.418 1.00 39.98 821 821 O 'OE2' GLU . 0 0 '10' . -0.559 2.294 10.252 1.00 40.82 822 822 C 'C' GLU . 0 0 '10' . -0.428 3.637 15.182 1.00 27.79 823 823 O 'O' GLU . 0 0 '10' . -0.426 4.774 14.697 1.00 26.59 824 824 N 'N' GLU . 0 0 '11' . -1.419 3.210 15.963 1.00 27.68 825 825 C 'CA' GLU . 0 0 '11' . -2.536 4.109 16.290 1.00 27.96 826 826 C 'CB' GLU . 0 0 '11' . -3.728 3.305 16.835 1.00 32.05 827 827 C 'CG' GLU . 0 0 '11' . -4.443 2.528 15.758 1.00 39.28 828 828 C 'CD' GLU . 0 0 '11' . -5.007 3.448 14.672 1.00 45.26 829 829 O 'OE1' GLU . 0 0 '11' . -5.824 4.343 15.011 1.00 48.23 830 830 O 'OE2' GLU . 0 0 '11' . -4.631 3.283 13.480 1.00 49.19 831 831 C 'C' GLU . 0 0 '11' . -2.142 5.183 17.293 1.00 25.87 832 832 O 'O' GLU . 0 0 '11' . -2.533 6.355 17.162 1.00 26.75 833 833 N 'N' VAL . 0 0 '12' . -1.353 4.791 18.290 1.00 23.55 834 834 C 'CA' VAL . 0 0 '12' . -0.892 5.713 19.315 1.00 22.59 835 835 C 'CB' VAL . 0 0 '12' . -0.058 4.957 20.400 1.00 24.50 836 836 C 'CG1' VAL . 0 0 '12' . 0.457 5.923 21.443 1.00 23.39 837 837 C 'CG2' VAL . 0 0 '12' . -0.923 3.853 21.057 1.00 23.53 838 838 C 'C' VAL . 0 0 '12' . -0.021 6.776 18.658 1.00 22.12 839 839 O 'O' VAL . 0 0 '12' . -0.120 7.955 18.996 1.00 23.88 840 840 N 'N' ALA . 0 0 '13' . 0.807 6.350 17.709 1.00 22.26 841 841 C 'CA' ALA . 0 0 '13' . 1.748 7.261 17.038 1.00 23.95 842 842 C 'CB' ALA . 0 0 '13' . 2.575 6.474 15.986 1.00 21.67 843 843 C 'C' ALA . 0 0 '13' . 1.073 8.471 16.392 1.00 26.10 844 844 O 'O' ALA . 0 0 '13' . 1.673 9.536 16.266 1.00 25.12 845 845 N 'N' LYS . 0 0 '14' . -0.194 8.316 16.015 1.00 25.55 846 846 C 'CA' LYS . 0 0 '14' . -0.958 9.402 15.394 1.00 29.01 847 847 C 'CB' LYS . 0 0 '14' . -2.166 8.825 14.649 1.00 28.89 848 848 C 'CG' LYS . 0 0 '14' . -1.818 7.863 13.532 1.00 32.88 849 849 C 'CD' LYS . 0 0 '14' . -3.100 7.262 12.957 1.00 37.48 850 850 C 'CE' LYS . 0 0 '14' . -2.803 6.099 12.022 1.00 41.72 851 851 N 'NZ' LYS . 0 0 '14' . -4.074 5.459 11.549 1.00 44.30 852 852 C 'C' LYS . 0 0 '14' . -1.458 10.495 16.349 1.00 29.17 853 853 O 'O' LYS . 0 0 '14' . -1.767 11.601 15.910 1.00 29.72 854 854 N 'N' ARG . 0 0 '15' . -1.545 10.201 17.646 1.00 27.19 855 855 C 'CA' ARG . 0 0 '15' . -2.028 11.189 18.608 1.00 26.28 856 856 C 'CB' ARG . 0 0 '15' . -2.874 10.509 19.688 1.00 27.57 857 857 C 'CG' ARG . 0 0 '15' . -4.330 10.214 19.244 1.00 27.37 858 858 C 'CD' ARG . 0 0 '15' . -4.443 8.981 18.384 1.00 30.29 859 859 N 'NE' ARG . 0 0 '15' . -5.838 8.712 18.017 1.00 31.95 860 860 C 'CZ' ARG . 0 0 '15' . -6.234 7.665 17.306 1.00 34.69 861 861 N 'NH1' ARG . 0 0 '15' . -5.343 6.774 16.887 1.00 33.27 862 862 N 'NH2' ARG . 0 0 '15' . -7.524 7.519 16.988 1.00 34.91 863 863 C 'C' ARG . 0 0 '15' . -0.817 11.838 19.224 1.00 26.01 864 864 O 'O' ARG . 0 0 '15' . -0.488 11.598 20.383 1.00 24.67 865 865 N 'N' ASN . 0 0 '16' . -0.160 12.666 18.418 1.00 25.07 866 866 C 'CA' ASN . 0 0 '16' . 1.084 13.290 18.812 1.00 26.16 867 867 C 'CB' ASN . 0 0 '16' . 2.219 12.732 17.911 1.00 25.83 868 868 C 'CG' ASN . 0 0 '16' . 2.027 13.070 16.424 1.00 26.98 869 869 O 'OD1' ASN . 0 0 '16' . 2.830 12.666 15.570 1.00 28.05 870 870 N 'ND2' ASN . 0 0 '16' . 0.978 13.808 16.112 1.00 23.40 871 871 C 'C' ASN . 0 0 '16' . 1.104 14.819 18.808 1.00 27.09 872 872 O 'O' ASN . 0 0 '16' . 2.163 15.420 18.638 1.00 27.35 873 873 N 'N' THR . 0 0 '17' . -0.052 15.452 19.011 1.00 28.60 874 874 C 'CA' THR . 0 0 '17' . -0.107 16.917 19.060 1.00 30.56 875 875 C 'CB' THR . 0 0 '17' . -0.810 17.530 17.821 1.00 30.45 876 876 O 'OG1' THR . 0 0 '17' . -2.200 17.177 17.833 1.00 32.53 877 877 C 'CG2' THR . 0 0 '17' . -0.176 17.019 16.528 1.00 30.34 878 878 C 'C' THR . 0 0 '17' . -0.886 17.341 20.301 1.00 32.17 879 879 O 'O' THR . 0 0 '17' . -1.530 16.507 20.953 1.00 31.38 880 880 N 'N' ALA . 0 0 '18' . -0.821 18.634 20.619 1.00 33.30 881 881 C 'CA' ALA . 0 0 '18' . -1.512 19.178 21.777 1.00 35.51 882 882 C 'CB' ALA . 0 0 '18' . -1.158 20.658 21.958 1.00 36.43 883 883 C 'C' ALA . 0 0 '18' . -3.021 19.007 21.682 1.00 35.66 884 884 O 'O' ALA . 0 0 '18' . -3.705 19.078 22.697 1.00 37.50 885 885 N 'N' GLU . 0 0 '19' . -3.543 18.780 20.479 1.00 37.21 886 886 C 'CA' GLU . 0 0 '19' . -4.983 18.598 20.295 1.00 39.00 887 887 C 'CB' GLU . 0 0 '19' . -5.356 18.818 18.837 1.00 44.07 888 888 C 'CG' GLU . 0 0 '19' . -5.254 20.280 18.426 1.00 51.24 889 889 C 'CD' GLU . 0 0 '19' . -5.719 20.495 17.012 1.00 55.89 890 890 O 'OE1' GLU . 0 0 '19' . -6.733 19.859 16.633 1.00 57.76 891 891 O 'OE2' GLU . 0 0 '19' . -5.080 21.297 16.290 1.00 58.07 892 892 C 'C' GLU . 0 0 '19' . -5.518 17.244 20.755 1.00 39.11 893 893 O 'O' GLU . 0 0 '19' . -6.696 17.117 21.097 1.00 37.01 894 894 N 'N' GLU . 0 0 '20' . -4.660 16.228 20.747 1.00 36.56 895 895 C 'CA' GLU . 0 0 '20' . -5.044 14.886 21.199 1.00 36.08 896 896 C 'CB' GLU . 0 0 '20' . -5.861 14.141 20.155 1.00 38.40 897 897 C 'CG' GLU . 0 0 '20' . -6.702 13.027 20.774 1.00 43.17 898 898 C 'CD' GLU . 0 0 '20' . -7.390 12.153 19.746 1.00 45.81 899 899 O 'OE1' GLU . 0 0 '20' . -7.534 12.592 18.589 1.00 49.68 900 900 O 'OE2' GLU . 0 0 '20' . -7.792 11.023 20.097 1.00 48.05 901 901 C 'C' GLU . 0 0 '20' . -3.719 14.168 21.412 1.00 34.83 902 902 O 'O' GLU . 0 0 '20' . -3.096 13.694 20.467 1.00 31.72 903 903 N 'N' THR . 0 0 '21' . -3.316 14.114 22.671 1.00 32.84 904 904 C 'CA' THR . 0 0 '21' . -2.048 13.554 23.077 1.00 32.18 905 905 C 'CB' THR . 0 0 '21' . -1.386 14.533 24.049 1.00 33.32 906 906 O 'OG1' THR . 0 0 '21' . -1.753 15.866 23.674 1.00 37.76 907 907 C 'CG2' THR . 0 0 '21' . 0.133 14.384 24.038 1.00 37.10 908 908 C 'C' THR . 0 0 '21' . -2.160 12.210 23.781 1.00 29.26 909 909 O 'O' THR . 0 0 '21' . -2.759 12.134 24.848 1.00 27.54 910 910 N 'N' TRP . 0 0 '22' . -1.576 11.173 23.187 1.00 25.63 911 911 C 'CA' TRP . 0 0 '22' . -1.549 9.840 23.790 1.00 25.06 912 912 C 'CB' TRP . 0 0 '22' . -2.088 8.780 22.853 1.00 26.14 913 913 C 'CG' TRP . 0 0 '22' . -3.562 8.809 22.657 1.00 28.01 914 914 C 'CD2' TRP . 0 0 '22' . -4.332 7.823 21.977 1.00 27.72 915 915 C 'CE2' TRP . 0 0 '22' . -5.667 8.274 21.959 1.00 27.95 916 916 C 'CE3' TRP . 0 0 '22' . -4.019 6.595 21.370 1.00 28.27 917 917 C 'CD1' TRP . 0 0 '22' . -4.429 9.796 23.025 1.00 28.54 918 918 N 'NE1' TRP . 0 0 '22' . -5.703 9.480 22.604 1.00 26.94 919 919 C 'CZ2' TRP . 0 0 '22' . -6.697 7.539 21.353 1.00 30.01 920 920 C 'CZ3' TRP . 0 0 '22' . -5.040 5.864 20.766 1.00 32.17 921 921 C 'CH2' TRP . 0 0 '22' . -6.369 6.345 20.764 1.00 29.49 922 922 C 'C' TRP . 0 0 '22' . -0.082 9.509 24.078 1.00 27.10 923 923 O 'O' TRP . 0 0 '22' . 0.820 10.018 23.408 1.00 24.76 924 924 N 'N' MET . 0 0 '23' . 0.129 8.640 25.051 1.00 25.56 925 925 C 'CA' MET . 0 0 '23' . 1.469 8.259 25.469 1.00 25.65 926 926 C 'CB' MET . 0 0 '23' . 1.949 9.250 26.534 1.00 25.74 927 927 C 'CG' MET . 0 0 '23' . 3.374 9.109 27.004 1.00 29.94 928 928 S 'SD' MET . 0 0 '23' . 3.721 10.494 28.091 1.00 29.78 929 929 C 'CE' MET . 0 0 '23' . 4.015 11.740 26.938 1.00 27.26 930 930 C 'C' MET . 0 0 '23' . 1.371 6.873 26.059 1.00 26.27 931 931 O 'O' MET . 0 0 '23' . 0.363 6.511 26.679 1.00 25.72 932 932 N 'N' VAL . 0 0 '24' . 2.411 6.078 25.862 1.00 24.27 933 933 C 'CA' VAL . 0 0 '24' . 2.433 4.730 26.428 1.00 22.83 934 934 C 'CB' VAL . 0 0 '24' . 2.935 3.696 25.374 1.00 23.30 935 935 C 'CG1' VAL . 0 0 '24' . 3.280 2.355 26.038 1.00 23.13 936 936 C 'CG2' VAL . 0 0 '24' . 1.852 3.500 24.300 1.00 23.79 937 937 C 'C' VAL . 0 0 '24' . 3.403 4.750 27.598 1.00 23.82 938 938 O 'O' VAL . 0 0 '24' . 4.497 5.297 27.485 1.00 23.08 939 939 N 'N' ILE . 0 0 '25' . 2.993 4.166 28.717 1.00 22.60 940 940 C 'CA' ILE . 0 0 '25' . 3.839 4.057 29.897 1.00 23.29 941 941 C 'CB' ILE . 0 0 '25' . 3.437 5.065 31.007 1.00 25.28 942 942 C 'CG2' ILE . 0 0 '25' . 4.285 4.829 32.252 1.00 24.32 943 943 C 'CG1' ILE . 0 0 '25' . 3.595 6.518 30.538 1.00 26.01 944 944 C 'CD1' ILE . 0 0 '25' . 5.022 6.987 30.383 1.00 36.00 945 945 C 'C' ILE . 0 0 '25' . 3.623 2.626 30.417 1.00 23.84 946 946 O 'O' ILE . 0 0 '25' . 2.489 2.232 30.739 1.00 22.65 947 947 N 'N' HIS . 0 0 '26' . 4.692 1.843 30.493 1.00 20.35 948 948 C 'CA' HIS . 0 0 '26' . 4.604 0.458 30.971 1.00 22.18 949 949 C 'CB' HIS . 0 0 '26' . 4.430 0.400 32.509 1.00 24.49 950 950 C 'CG' HIS . 0 0 '26' . 5.645 0.822 33.290 1.00 22.88 951 951 C 'CD2' HIS . 0 0 '26' . 5.844 1.863 34.133 1.00 24.70 952 952 N 'ND1' HIS . 0 0 '26' . 6.837 0.132 33.244 1.00 26.11 953 953 C 'CE1' HIS . 0 0 '26' . 7.725 0.731 34.026 1.00 25.22 954 954 N 'NE2' HIS . 0 0 '26' . 7.148 1.785 34.578 1.00 26.11 955 955 C 'C' HIS . 0 0 '26' . 3.479 -0.387 30.320 1.00 23.37 956 956 O 'O' HIS . 0 0 '26' . 2.678 -1.012 31.031 1.00 23.71 957 957 N 'N' GLY . 0 0 '27' . 3.409 -0.387 28.988 1.00 22.20 958 958 C 'CA' GLY . 0 0 '27' . 2.437 -1.215 28.283 1.00 22.11 959 959 C 'C' GLY . 0 0 '27' . 0.981 -0.775 28.313 1.00 24.20 960 960 O 'O' GLY . 0 0 '27' . 0.086 -1.523 27.869 1.00 23.70 961 961 N 'N' ARG . 0 0 '28' . 0.737 0.419 28.834 1.00 22.06 962 962 C 'CA' ARG . 0 0 '28' . -0.617 0.946 28.885 1.00 25.19 963 963 C 'CB' ARG . 0 0 '28' . -1.076 1.080 30.343 1.00 25.46 964 964 C 'CG' ARG . 0 0 '28' . -1.174 -0.258 31.075 1.00 30.21 965 965 C 'CD' ARG . 0 0 '28' . -1.647 -0.025 32.509 1.00 36.67 966 966 N 'NE' ARG . 0 0 '28' . -1.623 -1.232 33.338 1.00 43.36 967 967 C 'CZ' ARG . 0 0 '28' . -2.540 -2.194 33.302 1.00 46.54 968 968 N 'NH1' ARG . 0 0 '28' . -3.569 -2.105 32.468 1.00 49.00 969 969 N 'NH2' ARG . 0 0 '28' . -2.446 -3.234 34.122 1.00 47.49 970 970 C 'C' ARG . 0 0 '28' . -0.681 2.295 28.158 1.00 24.24 971 971 O 'O' ARG . 0 0 '28' . 0.289 3.060 28.134 1.00 23.20 972 972 N 'N' VAL . 0 0 '29' . -1.836 2.583 27.569 1.00 23.36 973 973 C 'CA' VAL . 0 0 '29' . -2.035 3.812 26.809 1.00 22.88 974 974 C 'CB' VAL . 0 0 '29' . -2.777 3.522 25.513 1.00 23.37 975 975 C 'CG1' VAL . 0 0 '29' . -2.827 4.807 24.627 1.00 25.59 976 976 C 'CG2' VAL . 0 0 '29' . -2.082 2.374 24.773 1.00 25.83 977 977 C 'C' VAL . 0 0 '29' . -2.811 4.851 27.595 1.00 24.19 978 978 O 'O' VAL . 0 0 '29' . -3.848 4.546 28.206 1.00 22.87 979 979 N 'N' TYR . 0 0 '30' . -2.303 6.078 27.579 1.00 24.38 980 980 C 'CA' TYR . 0 0 '30' . -2.930 7.182 28.306 1.00 25.00 981 981 C 'CB' TYR . 0 0 '30' . -2.006 7.661 29.441 1.00 22.85 982 982 C 'CG' TYR . 0 0 '30' . -1.697 6.566 30.441 1.00 25.54 983 983 C 'CD1' TYR . 0 0 '30' . -0.598 5.701 30.259 1.00 23.72 984 984 C 'CE1' TYR . 0 0 '30' . -0.362 4.644 31.156 1.00 25.36 985 985 C 'CD2' TYR . 0 0 '30' . -2.539 6.350 31.537 1.00 24.30 986 986 C 'CE2' TYR . 0 0 '30' . -2.313 5.309 32.433 1.00 24.73 987 987 C 'CZ' TYR . 0 0 '30' . -1.228 4.460 32.241 1.00 26.72 988 988 O 'OH' TYR . 0 0 '30' . -1.020 3.432 33.132 1.00 26.01 989 989 C 'C' TYR . 0 0 '30' . -3.243 8.353 27.393 1.00 26.82 990 990 O 'O' TYR . 0 0 '30' . -2.434 8.691 26.527 1.00 25.60 991 991 N 'N' ASP . 0 0 '31' . -4.428 8.951 27.563 1.00 26.10 992 992 C 'CA' ASP . 0 0 '31' . -4.799 10.136 26.790 1.00 26.29 993 993 C 'CB' ASP . 0 0 '31' . -6.294 10.123 26.425 1.00 30.52 994 994 C 'CG' ASP . 0 0 '31' . -6.716 11.386 25.671 1.00 33.40 995 995 O 'OD1' ASP . 0 0 '31' . -6.077 12.438 25.872 1.00 34.60 996 996 O 'OD2' ASP . 0 0 '31' . -7.681 11.324 24.884 1.00 36.92 997 997 C 'C' ASP . 0 0 '31' . -4.523 11.278 27.771 1.00 27.53 998 998 O 'O' ASP . 0 0 '31' . -5.317 11.522 28.689 1.00 27.86 999 999 N 'N' ILE . 0 0 '32' . -3.400 11.968 27.613 1.00 25.82 1000 1000 C 'CA' ILE . 0 0 '32' . -3.054 13.036 28.542 1.00 27.69 1001 1001 C 'CB' ILE . 0 0 '32' . -1.557 12.934 28.967 1.00 28.99 1002 1002 C 'CG2' ILE . 0 0 '32' . -1.303 11.610 29.722 1.00 29.66 1003 1003 C 'CG1' ILE . 0 0 '32' . -0.663 13.026 27.733 1.00 30.10 1004 1004 C 'CD1' ILE . 0 0 '32' . 0.803 13.219 28.070 1.00 32.60 1005 1005 C 'C' ILE . 0 0 '32' . -3.338 14.464 28.048 1.00 28.47 1006 1006 O 'O' ILE . 0 0 '32' . -2.826 15.434 28.608 1.00 30.93 1007 1007 N 'N' THR . 0 0 '33' . -4.175 14.581 27.025 1.00 31.07 1008 1008 C 'CA' THR . 0 0 '33' . -4.522 15.873 26.434 1.00 33.16 1009 1009 C 'CB' THR . 0 0 '33' . -5.719 15.745 25.468 1.00 31.55 1010 1010 O 'OG1' THR . 0 0 '33' . -5.469 14.697 24.524 1.00 30.14 1011 1011 C 'CG2' THR . 0 0 '33' . -5.931 17.068 24.692 1.00 32.52 1012 1012 C 'C' THR . 0 0 '33' . -4.852 16.950 27.460 1.00 35.71 1013 1013 O 'O' THR . 0 0 '33' . -4.306 18.050 27.397 1.00 36.72 1014 1014 N 'N' ARG . 0 0 '34' . -5.725 16.633 28.413 1.00 38.92 1015 1015 C 'CA' ARG . 0 0 '34' . -6.131 17.611 29.430 1.00 41.83 1016 1016 C 'CB' ARG . 0 0 '34' . -7.417 17.151 30.119 1.00 44.88 1017 1017 C 'CG' ARG . 0 0 '34' . -8.550 16.815 29.156 1.00 51.09 1018 1018 C 'CD' ARG . 0 0 '34' . -9.793 16.359 29.910 1.00 53.72 1019 1019 N 'NE' ARG . 0 0 '34' . -9.504 15.230 30.791 1.00 58.55 1020 1020 C 'CZ' ARG . 0 0 '34' . -9.333 13.976 30.377 1.00 59.24 1021 1021 N 'NH1' ARG . 0 0 '34' . -9.430 13.681 29.086 1.00 62.45 1022 1022 N 'NH2' ARG . 0 0 '34' . -9.060 13.017 31.251 1.00 59.21 1023 1023 C 'C' ARG . 0 0 '34' . -5.083 17.884 30.503 1.00 41.80 1024 1024 O 'O' ARG . 0 0 '34' . -5.096 18.946 31.132 1.00 43.52 1025 1025 N 'N' PHE . 0 0 '35' . -4.190 16.928 30.723 1.00 39.28 1026 1026 C 'CA' PHE . 0 0 '35' . -3.155 17.056 31.742 1.00 38.44 1027 1027 C 'CB' PHE . 0 0 '35' . -2.655 15.648 32.136 1.00 37.47 1028 1028 C 'CG' PHE . 0 0 '35' . -1.542 15.647 33.160 1.00 38.87 1029 1029 C 'CD1' PHE . 0 0 '35' . -1.789 16.009 34.484 1.00 39.13 1030 1030 C 'CD2' PHE . 0 0 '35' . -0.252 15.274 32.799 1.00 37.79 1031 1031 C 'CE1' PHE . 0 0 '35' . -0.771 15.999 35.429 1.00 39.72 1032 1032 C 'CE2' PHE . 0 0 '35' . 0.774 15.260 33.732 1.00 38.44 1033 1033 C 'CZ' PHE . 0 0 '35' . 0.517 15.623 35.055 1.00 40.58 1034 1034 C 'C' PHE . 0 0 '35' . -1.966 17.922 31.327 1.00 37.97 1035 1035 O 'O' PHE . 0 0 '35' . -1.199 18.369 32.177 1.00 37.38 1036 1036 N 'N' LEU . 0 0 '36' . -1.806 18.152 30.026 1.00 38.76 1037 1037 C 'CA' LEU . 0 0 '36' . -0.674 18.932 29.531 1.00 40.78 1038 1038 C 'CB' LEU . 0 0 '36' . -0.847 19.274 28.046 1.00 38.85 1039 1039 C 'CG' LEU . 0 0 '36' . -0.663 18.119 27.057 1.00 39.38 1040 1040 C 'CD1' LEU . 0 0 '36' . -0.859 18.634 25.638 1.00 38.08 1041 1041 C 'CD2' LEU . 0 0 '36' . 0.732 17.512 27.217 1.00 40.56 1042 1042 C 'C' LEU . 0 0 '36' . -0.387 20.213 30.293 1.00 42.38 1043 1043 O 'O' LEU . 0 0 '36' . 0.754 20.472 30.665 1.00 42.88 1044 1044 N 'N' SER . 0 0 '37' . -1.424 21.007 30.528 1.00 45.10 1045 1045 C 'CA' SER . 0 0 '37' . -1.262 22.278 31.229 1.00 47.80 1046 1046 C 'CB' SER . 0 0 '37' . -2.447 23.193 30.915 1.00 47.93 1047 1047 O 'OG' SER . 0 0 '37' . -3.655 22.624 31.392 1.00 50.62 1048 1048 C 'C' SER . 0 0 '37' . -1.110 22.147 32.739 1.00 47.73 1049 1049 O 'O' SER . 0 0 '37' . -0.830 23.134 33.420 1.00 48.72 1050 1050 N 'N' GLU . 0 0 '38' . -1.286 20.937 33.264 1.00 47.68 1051 1051 C 'CA' GLU . 0 0 '38' . -1.187 20.702 34.707 1.00 47.22 1052 1052 C 'CB' GLU . 0 0 '38' . -2.352 19.830 35.188 1.00 50.23 1053 1053 C 'CG' GLU . 0 0 '38' . -3.737 20.348 34.842 1.00 55.15 1054 1054 C 'CD' GLU . 0 0 '38' . -3.918 21.808 35.210 1.00 58.62 1055 1055 O 'OE1' GLU . 0 0 '38' . -3.414 22.223 36.278 1.00 59.33 1056 1056 O 'OE2' GLU . 0 0 '38' . -4.573 22.543 34.433 1.00 61.58 1057 1057 C 'C' GLU . 0 0 '38' . 0.113 20.035 35.132 1.00 44.94 1058 1058 O 'O' GLU . 0 0 '38' . 0.452 20.023 36.311 1.00 44.75 1059 1059 N 'N' HIS . 0 0 '39' . 0.836 19.473 34.173 1.00 42.17 1060 1060 C 'CA' HIS . 0 0 '39' . 2.087 18.786 34.462 1.00 40.99 1061 1061 C 'CB' HIS . 0 0 '39' . 2.657 18.167 33.179 1.00 37.02 1062 1062 C 'CG' HIS . 0 0 '39' . 3.892 17.354 33.404 1.00 33.57 1063 1063 C 'CD2' HIS . 0 0 '39' . 4.147 16.342 34.266 1.00 32.62 1064 1064 N 'ND1' HIS . 0 0 '39' . 5.052 17.552 32.689 1.00 32.48 1065 1065 C 'CE1' HIS . 0 0 '39' . 5.972 16.696 33.098 1.00 31.87 1066 1066 N 'NE2' HIS . 0 0 '39' . 5.449 15.951 34.055 1.00 33.47 1067 1067 C 'C' HIS . 0 0 '39' . 3.148 19.664 35.116 1.00 42.10 1068 1068 O 'O' HIS . 0 0 '39' . 3.640 20.620 34.513 1.00 41.51 1069 1069 N 'N' PRO . 0 0 '40' . 3.547 19.323 36.356 1.00 43.13 1070 1070 C 'CD' PRO . 0 0 '40' . 2.993 18.279 37.239 1.00 42.32 1071 1071 C 'CA' PRO . 0 0 '40' . 4.558 20.113 37.064 1.00 43.65 1072 1072 C 'CB' PRO . 0 0 '40' . 4.730 19.356 38.384 1.00 43.07 1073 1073 C 'CG' PRO . 0 0 '40' . 3.385 18.783 38.620 1.00 43.02 1074 1074 C 'C' PRO . 0 0 '40' . 5.865 20.236 36.301 1.00 44.57 1075 1075 O 'O' PRO . 0 0 '40' . 6.601 21.202 36.479 1.00 45.08 1076 1076 N 'N' GLY . 0 0 '41' . 6.160 19.248 35.463 1.00 43.42 1077 1077 C 'CA' GLY . 0 0 '41' . 7.389 19.283 34.696 1.00 41.94 1078 1078 C 'C' GLY . 0 0 '41' . 7.267 20.080 33.402 1.00 41.02 1079 1079 O 'O' GLY . 0 0 '41' . 8.215 20.139 32.620 1.00 41.75 1080 1080 N 'N' GLY . 0 0 '42' . 6.107 20.682 33.164 1.00 39.22 1081 1081 C 'CA' GLY . 0 0 '42' . 5.926 21.464 31.949 1.00 40.05 1082 1082 C 'C' GLY . 0 0 '42' . 5.260 20.719 30.797 1.00 40.42 1083 1083 O 'O' GLY . 0 0 '42' . 5.211 19.483 30.777 1.00 38.02 1084 1084 N 'N' GLU . 0 0 '43' . 4.766 21.474 29.821 1.00 39.65 1085 1085 C 'CA' GLU . 0 0 '43' . 4.071 20.896 28.672 1.00 41.15 1086 1086 C 'CB' GLU . 0 0 '43' . 3.089 21.937 28.117 1.00 43.56 1087 1087 C 'CG' GLU . 0 0 '43' . 2.142 21.430 27.057 1.00 48.72 1088 1088 C 'CD' GLU . 0 0 '43' . 1.223 22.525 26.524 1.00 51.55 1089 1089 O 'OE1' GLU . 0 0 '43' . 0.470 22.259 25.562 1.00 53.13 1090 1090 O 'OE2' GLU . 0 0 '43' . 1.254 23.650 27.070 1.00 54.17 1091 1091 C 'C' GLU . 0 0 '43' . 4.982 20.393 27.546 1.00 40.12 1092 1092 O 'O' GLU . 0 0 '43' . 4.730 19.353 26.945 1.00 39.09 1093 1093 N 'N' GLU . 0 0 '44' . 6.045 21.135 27.274 1.00 39.59 1094 1094 C 'CA' GLU . 0 0 '44' . 6.972 20.811 26.198 1.00 40.08 1095 1095 C 'CB' GLU . 0 0 '44' . 8.042 21.893 26.099 1.00 43.40 1096 1096 C 'CG' GLU . 0 0 '44' . 9.082 21.637 25.016 1.00 50.68 1097 1097 C 'CD' GLU . 0 0 '44' . 10.035 22.810 24.820 1.00 55.00 1098 1098 O 'OE1' GLU . 0 0 '44' . 10.985 22.682 24.007 1.00 58.72 1099 1099 O 'OE2' GLU . 0 0 '44' . 9.832 23.860 25.476 1.00 57.54 1100 1100 C 'C' GLU . 0 0 '44' . 7.648 19.457 26.283 1.00 37.72 1101 1101 O 'O' GLU . 0 0 '44' . 7.814 18.777 25.270 1.00 36.54 1102 1102 N 'N' ILE . 0 0 '45' . 8.050 19.072 27.489 1.00 36.02 1103 1103 C 'CA' ILE . 0 0 '45' . 8.737 17.808 27.691 1.00 34.56 1104 1104 C 'CB' ILE . 0 0 '45' . 9.350 17.776 29.121 1.00 36.21 1105 1105 C 'CG2' ILE . 0 0 '45' . 8.344 17.264 30.134 1.00 35.89 1106 1106 C 'CG1' ILE . 0 0 '45' . 10.633 16.956 29.110 1.00 38.74 1107 1107 C 'CD1' ILE . 0 0 '45' . 11.670 17.503 28.159 1.00 41.85 1108 1108 C 'C' ILE . 0 0 '45' . 7.796 16.628 27.427 1.00 33.07 1109 1109 O 'O' ILE . 0 0 '45' . 8.234 15.530 27.064 1.00 32.69 1110 1110 N 'N' LEU . 0 0 '46' . 6.499 16.869 27.596 1.00 31.24 1111 1111 C 'CA' LEU . 0 0 '46' . 5.486 15.844 27.359 1.00 30.69 1112 1112 C 'CB' LEU . 0 0 '46' . 4.198 16.185 28.111 1.00 31.79 1113 1113 C 'CG' LEU . 0 0 '46' . 4.216 16.054 29.637 1.00 33.90 1114 1114 C 'CD1' LEU . 0 0 '46' . 2.849 16.438 30.216 1.00 34.23 1115 1115 C 'CD2' LEU . 0 0 '46' . 4.542 14.622 30.005 1.00 35.54 1116 1116 C 'C' LEU . 0 0 '46' . 5.174 15.698 25.876 1.00 30.20 1117 1117 O 'O' LEU . 0 0 '46' . 5.080 14.582 25.351 1.00 30.06 1118 1118 N 'N' LEU . 0 0 '47' . 5.016 16.828 25.194 1.00 29.15 1119 1119 C 'CA' LEU . 0 0 '47' . 4.706 16.823 23.765 1.00 29.94 1120 1120 C 'CB' LEU . 0 0 '47' . 4.503 18.256 23.263 1.00 31.44 1121 1121 C 'CG' LEU . 0 0 '47' . 3.185 18.903 23.686 1.00 33.67 1122 1122 C 'CD1' LEU . 0 0 '47' . 3.193 20.373 23.280 1.00 34.91 1123 1123 C 'CD2' LEU . 0 0 '47' . 2.008 18.147 23.029 1.00 35.12 1124 1124 C 'C' LEU . 0 0 '47' . 5.821 16.165 22.966 1.00 30.02 1125 1125 O 'O' LEU . 0 0 '47' . 5.585 15.480 21.974 1.00 28.88 1126 1126 N 'N' GLU . 0 0 '48' . 7.046 16.363 23.414 1.00 28.04 1127 1127 C 'CA' GLU . 0 0 '48' . 8.170 15.786 22.718 1.00 28.40 1128 1128 C 'CB' GLU . 0 0 '48' . 9.438 16.062 23.514 1.00 31.56 1129 1129 C 'CG' GLU . 0 0 '48' . 10.692 15.584 22.849 1.00 39.19 1130 1130 C 'CD' GLU . 0 0 '48' . 11.919 16.195 23.497 1.00 44.98 1131 1131 O 'OE1' GLU . 0 0 '48' . 12.137 15.941 24.703 1.00 46.09 1132 1132 O 'OE2' GLU . 0 0 '48' . 12.648 16.938 22.799 1.00 49.41 1133 1133 C 'C' GLU . 0 0 '48' . 7.985 14.276 22.544 1.00 28.06 1134 1134 O 'O' GLU . 0 0 '48' . 8.358 13.698 21.518 1.00 26.89 1135 1135 N 'N' GLN . 0 0 '49' . 7.421 13.638 23.557 1.00 26.53 1136 1136 C 'CA' GLN . 0 0 '49' . 7.227 12.201 23.504 1.00 27.23 1137 1137 C 'CB' GLN . 0 0 '49' . 7.864 11.569 24.725 1.00 29.06 1138 1138 C 'CG' GLN . 0 0 '49' . 9.390 11.721 24.665 1.00 33.06 1139 1139 C 'CD' GLN . 0 0 '49' . 10.084 10.855 25.665 1.00 33.22 1140 1140 O 'OE1' GLN . 0 0 '49' . 10.031 9.629 25.582 1.00 34.91 1141 1141 N 'NE2' GLN . 0 0 '49' . 10.735 11.479 26.624 1.00 35.89 1142 1142 C 'C' GLN . 0 0 '49' . 5.793 11.722 23.325 1.00 25.63 1143 1143 O 'O' GLN . 0 0 '49' . 5.485 10.553 23.580 1.00 26.67 1144 1144 N 'N' ALA . 0 0 '50' . 4.941 12.632 22.860 1.00 26.49 1145 1145 C 'CA' ALA . 0 0 '50' . 3.540 12.319 22.581 1.00 26.33 1146 1146 C 'CB' ALA . 0 0 '50' . 2.789 13.594 22.198 1.00 27.18 1147 1147 C 'C' ALA . 0 0 '50' . 3.546 11.336 21.414 1.00 27.16 1148 1148 O 'O' ALA . 0 0 '50' . 4.386 11.444 20.505 1.00 27.20 1149 1149 N 'N' GLY . 0 0 '51' . 2.619 10.376 21.435 1.00 25.38 1150 1150 C 'CA' GLY . 0 0 '51' . 2.555 9.386 20.375 1.00 24.92 1151 1151 C 'C' GLY . 0 0 '51' . 3.598 8.286 20.514 1.00 25.01 1152 1152 O 'O' GLY . 0 0 '51' . 3.734 7.447 19.626 1.00 26.62 1153 1153 N 'N' ALA . 0 0 '52' . 4.321 8.275 21.633 1.00 24.07 1154 1154 C 'CA' ALA . 0 0 '52' . 5.370 7.282 21.854 1.00 25.25 1155 1155 C 'CB' ALA . 0 0 '52' . 6.760 7.936 21.602 1.00 25.55 1156 1156 C 'C' ALA . 0 0 '52' . 5.361 6.631 23.240 1.00 25.15 1157 1157 O 'O' ALA . 0 0 '52' . 4.567 6.980 24.119 1.00 25.35 1158 1158 N 'N' ASP . 0 0 '53' . 6.265 5.671 23.416 1.00 24.07 1159 1159 C 'CA' ASP . 0 0 '53' . 6.442 4.988 24.689 1.00 24.29 1160 1160 C 'CB' ASP . 0 0 '53' . 7.074 3.607 24.461 1.00 24.73 1161 1161 C 'CG' ASP . 0 0 '53' . 7.164 2.792 25.739 1.00 23.07 1162 1162 O 'OD1' ASP . 0 0 '53' . 7.335 3.397 26.804 1.00 25.69 1163 1163 O 'OD2' ASP . 0 0 '53' . 7.086 1.553 25.686 1.00 24.15 1164 1164 C 'C' ASP . 0 0 '53' . 7.413 5.872 25.459 1.00 25.15 1165 1165 O 'O' ASP . 0 0 '53' . 8.575 6.002 25.064 1.00 24.90 1166 1166 N 'N' ALA . 0 0 '54' . 6.945 6.492 26.538 1.00 23.65 1167 1167 C 'CA' ALA . 0 0 '54' . 7.783 7.384 27.350 1.00 25.73 1168 1168 C 'CB' ALA . 0 0 '54' . 7.033 8.699 27.600 1.00 26.78 1169 1169 C 'C' ALA . 0 0 '54' . 8.183 6.744 28.689 1.00 24.29 1170 1170 O 'O' ALA . 0 0 '54' . 8.557 7.439 29.640 1.00 26.59 1171 1171 N 'N' THR . 0 0 '55' . 8.110 5.422 28.758 1.00 23.95 1172 1172 C 'CA' THR . 0 0 '55' . 8.423 4.711 29.991 1.00 25.73 1173 1173 C 'CB' THR . 0 0 '55' . 8.309 3.183 29.796 1.00 25.70 1174 1174 O 'OG1' THR . 0 0 '55' . 6.974 2.859 29.383 1.00 24.98 1175 1175 C 'CG2' THR . 0 0 '55' . 8.600 2.443 31.118 1.00 24.25 1176 1176 C 'C' THR . 0 0 '55' . 9.817 5.008 30.550 1.00 28.12 1177 1177 O 'O' THR . 0 0 '55' . 9.963 5.238 31.742 1.00 27.97 1178 1178 N 'N' GLU . 0 0 '56' . 10.830 4.996 29.689 1.00 29.27 1179 1179 C 'CA' GLU . 0 0 '56' . 12.213 5.223 30.139 1.00 33.51 1180 1180 C 'CB' GLU . 0 0 '56' . 13.163 5.062 28.951 1.00 38.59 1181 1181 C 'CG' GLU . 0 0 '56' . 14.621 5.018 29.341 1.00 46.97 1182 1182 C 'CD' GLU . 0 0 '56' . 15.514 4.745 28.153 1.00 51.18 1183 1183 O 'OE1' GLU . 0 0 '56' . 15.680 5.649 27.301 1.00 54.71 1184 1184 O 'OE2' GLU . 0 0 '56' . 16.043 3.616 28.067 1.00 55.85 1185 1185 C 'C' GLU . 0 0 '56' . 12.391 6.592 30.791 1.00 32.90 1186 1186 O 'O' GLU . 0 0 '56' . 12.928 6.703 31.907 1.00 31.97 1187 1187 N 'N' SER . 0 0 '57' . 11.927 7.635 30.109 1.00 31.52 1188 1188 C 'CA' SER . 0 0 '57' . 12.001 8.983 30.644 1.00 32.43 1189 1189 C 'CB' SER . 0 0 '57' . 11.506 9.999 29.603 1.00 32.72 1190 1190 O 'OG' SER . 0 0 '57' . 12.482 10.195 28.586 1.00 35.80 1191 1191 C 'C' SER . 0 0 '57' . 11.168 9.128 31.923 1.00 33.32 1192 1192 O 'O' SER . 0 0 '57' . 11.586 9.792 32.877 1.00 32.94 1193 1193 N 'N' PHE . 0 0 '58' . 9.978 8.528 31.935 1.00 30.54 1194 1194 C 'CA' PHE . 0 0 '58' . 9.105 8.607 33.105 1.00 32.32 1195 1195 C 'CB' PHE . 0 0 '58' . 7.824 7.803 32.839 1.00 30.39 1196 1196 C 'CG' PHE . 0 0 '58' . 6.819 7.858 33.953 1.00 29.14 1197 1197 C 'CD1' PHE . 0 0 '58' . 5.994 8.951 34.098 1.00 28.66 1198 1198 C 'CD2' PHE . 0 0 '58' . 6.700 6.799 34.856 1.00 29.43 1199 1199 C 'CE1' PHE . 0 0 '58' . 5.051 9.005 35.131 1.00 30.68 1200 1200 C 'CE2' PHE . 0 0 '58' . 5.768 6.839 35.885 1.00 29.54 1201 1201 C 'CZ' PHE . 0 0 '58' . 4.940 7.945 36.022 1.00 30.06 1202 1202 C 'C' PHE . 0 0 '58' . 9.834 8.046 34.341 1.00 32.80 1203 1203 O 'O' PHE . 0 0 '58' . 9.810 8.641 35.421 1.00 33.08 1204 1204 N 'N' GLU . 0 0 '59' . 10.493 6.910 34.165 1.00 32.94 1205 1205 C 'CA' GLU . 0 0 '59' . 11.206 6.286 35.262 1.00 36.35 1206 1206 C 'CB' GLU . 0 0 '59' . 11.430 4.798 34.965 1.00 35.02 1207 1207 C 'CG' GLU . 0 0 '59' . 10.155 3.943 34.957 1.00 31.59 1208 1208 C 'CD' GLU . 0 0 '59' . 9.379 4.001 36.255 1.00 32.43 1209 1209 O 'OE1' GLU . 0 0 '59' . 9.959 4.368 37.307 1.00 30.95 1210 1210 O 'OE2' GLU . 0 0 '59' . 8.183 3.657 36.236 1.00 28.52 1211 1211 C 'C' GLU . 0 0 '59' . 12.552 6.969 35.576 1.00 38.81 1212 1212 O 'O' GLU . 0 0 '59' . 12.938 7.061 36.734 1.00 38.79 1213 1213 N 'N' ASP . 0 0 '60' . 13.252 7.441 34.551 1.00 41.70 1214 1214 C 'CA' ASP . 0 0 '60' . 14.553 8.097 34.730 1.00 44.86 1215 1215 C 'CB' ASP . 0 0 '60' . 15.185 8.399 33.368 1.00 47.89 1216 1216 C 'CG' ASP . 0 0 '60' . 15.835 7.184 32.752 1.00 52.16 1217 1217 O 'OD1' ASP . 0 0 '60' . 15.337 6.057 32.975 1.00 55.80 1218 1218 O 'OD2' ASP . 0 0 '60' . 16.845 7.346 32.033 1.00 56.07 1219 1219 C 'C' ASP . 0 0 '60' . 14.506 9.375 35.554 1.00 45.83 1220 1220 O 'O' ASP . 0 0 '60' . 15.337 9.580 36.440 1.00 44.51 1221 1221 N 'N' ILE . 0 0 '61' . 13.541 10.240 35.279 1.00 45.98 1222 1222 C 'CA' ILE . 0 0 '61' . 13.475 11.474 36.032 1.00 47.83 1223 1223 C 'CB' ILE . 0 0 '61' . 12.634 12.567 35.285 1.00 48.79 1224 1224 C 'CG2' ILE . 0 0 '61' . 12.915 12.520 33.790 1.00 49.05 1225 1225 C 'CG1' ILE . 0 0 '61' . 11.149 12.386 35.551 1.00 48.41 1226 1226 C 'CD1' ILE . 0 0 '61' . 10.696 13.138 36.760 1.00 48.05 1227 1227 C 'C' ILE . 0 0 '61' . 12.879 11.138 37.390 1.00 48.04 1228 1228 O 'O' ILE . 0 0 '61' . 12.908 11.941 38.324 1.00 48.63 1229 1229 N 'N' GLY . 0 0 '62' . 12.370 9.918 37.501 1.00 47.59 1230 1230 C 'CA' GLY . 0 0 '62' . 11.774 9.490 38.745 1.00 45.48 1231 1231 C 'C' GLY . 0 0 '62' . 10.457 10.207 38.933 1.00 44.49 1232 1232 O 'O' GLY . 0 0 '62' . 10.373 11.429 38.794 1.00 47.04 1233 1233 N 'N' HIS . 0 0 '63' . 9.414 9.443 39.206 1.00 39.95 1234 1234 C 'CA' HIS . 0 0 '63' . 8.099 10.008 39.446 1.00 37.55 1235 1235 C 'CB' HIS . 0 0 '63' . 7.145 9.725 38.289 1.00 35.05 1236 1236 C 'CG' HIS . 0 0 '63' . 7.211 10.748 37.208 1.00 32.38 1237 1237 C 'CD2' HIS . 0 0 '63' . 6.486 11.869 37.004 1.00 31.44 1238 1238 N 'ND1' HIS . 0 0 '63' . 8.153 10.711 36.204 1.00 32.15 1239 1239 C 'CE1' HIS . 0 0 '63' . 8.005 11.766 35.427 1.00 30.31 1240 1240 N 'NE2' HIS . 0 0 '63' . 7.001 12.485 35.892 1.00 31.28 1241 1241 C 'C' HIS . 0 0 '63' . 7.580 9.338 40.689 1.00 36.65 1242 1242 O 'O' HIS . 0 0 '63' . 7.686 8.126 40.828 1.00 36.23 1243 1243 N 'N' SER . 0 0 '64' . 7.007 10.137 41.573 1.00 36.07 1244 1244 C 'CA' SER . 0 0 '64' . 6.487 9.666 42.847 1.00 37.59 1245 1245 C 'CB' SER . 0 0 '64' . 6.147 10.872 43.719 1.00 37.65 1246 1246 O 'OG' SER . 0 0 '64' . 4.936 11.442 43.273 1.00 36.07 1247 1247 C 'C' SER . 0 0 '64' . 5.240 8.795 42.788 1.00 37.58 1248 1248 O 'O' SER . 0 0 '64' . 4.554 8.723 41.756 1.00 36.95 1249 1249 N 'N' PRO . 0 0 '65' . 4.935 8.108 43.908 1.00 35.96 1250 1250 C 'CD' PRO . 0 0 '65' . 5.833 7.858 45.057 1.00 35.80 1251 1251 C 'CA' PRO . 0 0 '65' . 3.751 7.260 43.983 1.00 35.24 1252 1252 C 'CB' PRO . 0 0 '65' . 3.792 6.752 45.426 1.00 34.91 1253 1253 C 'CG' PRO . 0 0 '65' . 5.272 6.590 45.666 1.00 35.65 1254 1254 C 'C' PRO . 0 0 '65' . 2.502 8.109 43.686 1.00 35.29 1255 1255 O 'O' PRO . 0 0 '65' . 1.527 7.608 43.141 1.00 34.75 1256 1256 N 'N' ASP . 0 0 '66' . 2.542 9.398 44.038 1.00 36.16 1257 1257 C 'CA' ASP . 0 0 '66' . 1.405 10.296 43.793 1.00 37.62 1258 1258 C 'CB' ASP . 0 0 '66' . 1.609 11.644 44.512 1.00 41.66 1259 1259 C 'CG' ASP . 0 0 '66' . 1.804 11.481 46.019 1.00 46.68 1260 1260 O 'OD1' ASP . 0 0 '66' . 0.910 10.901 46.675 1.00 47.97 1261 1261 O 'OD2' ASP . 0 0 '66' . 2.855 11.925 46.541 1.00 50.16 1262 1262 C 'C' ASP . 0 0 '66' . 1.230 10.533 42.291 1.00 35.56 1263 1263 O 'O' ASP . 0 0 '66' . 0.106 10.563 41.774 1.00 34.33 1264 1264 N 'N' ALA . 0 0 '67' . 2.351 10.700 41.598 1.00 34.10 1265 1265 C 'CA' ALA . 0 0 '67' . 2.336 10.904 40.151 1.00 33.52 1266 1266 C 'CB' ALA . 0 0 '67' . 3.764 11.137 39.650 1.00 32.34 1267 1267 C 'C' ALA . 0 0 '67' . 1.734 9.656 39.485 1.00 33.48 1268 1268 O 'O' ALA . 0 0 '67' . 0.921 9.761 38.556 1.00 31.52 1269 1269 N 'N' ARG . 0 0 '68' . 2.146 8.477 39.963 1.00 32.93 1270 1270 C 'CA' ARG . 0 0 '68' . 1.640 7.202 39.438 1.00 32.83 1271 1271 C 'CB' ARG . 0 0 '68' . 2.445 6.039 40.045 1.00 30.92 1272 1272 C 'CG' ARG . 0 0 '68' . 3.918 6.139 39.664 1.00 28.45 1273 1273 C 'CD' ARG . 0 0 '68' . 4.848 5.294 40.551 1.00 26.46 1274 1274 N 'NE' ARG . 0 0 '68' . 6.228 5.667 40.249 1.00 27.00 1275 1275 C 'CZ' ARG . 0 0 '68' . 6.986 5.140 39.293 1.00 29.17 1276 1276 N 'NH1' ARG . 0 0 '68' . 6.533 4.163 38.510 1.00 31.28 1277 1277 N 'NH2' ARG . 0 0 '68' . 8.195 5.638 39.075 1.00 30.08 1278 1278 C 'C' ARG . 0 0 '68' . 0.138 7.019 39.679 1.00 34.91 1279 1279 O 'O' ARG . 0 0 '68' . -0.553 6.421 38.858 1.00 34.92 1280 1280 N 'N' GLU . 0 0 '69' . -0.376 7.522 40.802 1.00 36.25 1281 1281 C 'CA' GLU . 0 0 '69' . -1.809 7.423 41.087 1.00 38.44 1282 1282 C 'CB' GLU . 0 0 '69' . -2.096 7.808 42.542 1.00 42.79 1283 1283 C 'CG' GLU . 0 0 '69' . -1.742 6.713 43.510 1.00 48.22 1284 1284 C 'CD' GLU . 0 0 '69' . -2.582 5.479 43.272 1.00 51.58 1285 1285 O 'OE1' GLU . 0 0 '69' . -2.093 4.363 43.553 1.00 55.53 1286 1286 O 'OE2' GLU . 0 0 '69' . -3.738 5.627 42.813 1.00 53.39 1287 1287 C 'C' GLU . 0 0 '69' . -2.590 8.341 40.151 1.00 38.35 1288 1288 O 'O' GLU . 0 0 '69' . -3.681 7.996 39.695 1.00 36.72 1289 1289 N 'N' MET . 0 0 '70' . -2.015 9.512 39.877 1.00 39.72 1290 1290 C 'CA' MET . 0 0 '70' . -2.601 10.510 38.974 1.00 41.89 1291 1291 C 'CB' MET . 0 0 '70' . -1.678 11.719 38.857 1.00 43.92 1292 1292 C 'CG' MET . 0 0 '70' . -2.018 12.899 39.726 1.00 50.19 1293 1293 S 'SD' MET . 0 0 '70' . -0.818 14.214 39.423 1.00 55.11 1294 1294 C 'CE' MET . 0 0 '70' . -0.018 14.283 41.065 1.00 53.94 1295 1295 C 'C' MET . 0 0 '70' . -2.757 9.919 37.581 1.00 40.42 1296 1296 O 'O' MET . 0 0 '70' . -3.714 10.194 36.860 1.00 38.77 1297 1297 N 'N' LEU . 0 0 '71' . -1.772 9.114 37.208 1.00 40.22 1298 1298 C 'CA' LEU . 0 0 '71' . -1.745 8.462 35.912 1.00 39.74 1299 1299 C 'CB' LEU . 0 0 '71' . -0.593 7.466 35.875 1.00 40.97 1300 1300 C 'CG' LEU . 0 0 '71' . 0.441 7.613 34.783 1.00 39.96 1301 1301 C 'CD1' LEU . 0 0 '71' . 1.134 6.276 34.655 1.00 40.24 1302 1302 C 'CD2' LEU . 0 0 '71' . -0.207 8.022 33.481 1.00 38.65 1303 1303 C 'C' LEU . 0 0 '71' . -3.017 7.712 35.582 1.00 39.49 1304 1304 O 'O' LEU . 0 0 '71' . -3.539 7.817 34.479 1.00 37.65 1305 1305 N 'N' LYS . 0 0 '72' . -3.507 6.945 36.551 1.00 41.11 1306 1306 C 'CA' LYS . 0 0 '72' . -4.695 6.124 36.378 1.00 41.29 1307 1307 C 'CB' LYS . 0 0 '72' . -5.037 5.429 37.707 1.00 43.89 1308 1308 C 'CG' LYS . 0 0 '72' . -3.885 4.604 38.267 1.00 47.16 1309 1309 C 'CD' LYS . 0 0 '72' . -4.198 3.960 39.621 1.00 49.77 1310 1310 C 'CE' LYS . 0 0 '72' . -3.005 3.115 40.098 1.00 51.02 1311 1311 N 'NZ' LYS . 0 0 '72' . -3.241 2.431 41.412 1.00 51.78 1312 1312 C 'C' LYS . 0 0 '72' . -5.938 6.811 35.819 1.00 40.96 1313 1313 O 'O' LYS . 0 0 '72' . -6.748 6.166 35.158 1.00 41.45 1314 1314 N 'N' GLN . 0 0 '73' . -6.109 8.106 36.059 1.00 40.18 1315 1315 C 'CA' GLN . 0 0 '73' . -7.305 8.766 35.540 1.00 40.18 1316 1316 C 'CB' GLN . 0 0 '73' . -7.561 10.073 36.290 1.00 44.30 1317 1317 C 'CG' GLN . 0 0 '73' . -6.427 11.056 36.253 1.00 48.34 1318 1318 C 'CD' GLN . 0 0 '73' . -6.653 12.216 37.216 1.00 52.37 1319 1319 O 'OE1' GLN . 0 0 '73' . -7.661 12.924 37.124 1.00 53.58 1320 1320 N 'NE2' GLN . 0 0 '73' . -5.715 12.415 38.143 1.00 52.61 1321 1321 C 'C' GLN . 0 0 '73' . -7.270 9.028 34.039 1.00 38.21 1322 1322 O 'O' GLN . 0 0 '73' . -8.296 9.311 33.421 1.00 36.63 1323 1323 N 'N' TYR . 0 0 '74' . -6.091 8.905 33.441 1.00 35.08 1324 1324 C 'CA' TYR . 0 0 '74' . -5.957 9.140 32.010 1.00 32.32 1325 1325 C 'CB' TYR . 0 0 '74' . -4.728 10.004 31.767 1.00 32.59 1326 1326 C 'CG' TYR . 0 0 '74' . -4.816 11.321 32.491 1.00 33.02 1327 1327 C 'CD1' TYR . 0 0 '74' . -5.706 12.312 32.064 1.00 34.01 1328 1328 C 'CE1' TYR . 0 0 '74' . -5.849 13.508 32.769 1.00 34.22 1329 1329 C 'CD2' TYR . 0 0 '74' . -4.066 11.552 33.634 1.00 33.25 1330 1330 C 'CE2' TYR . 0 0 '74' . -4.197 12.741 34.342 1.00 35.87 1331 1331 C 'CZ' TYR . 0 0 '74' . -5.090 13.712 33.903 1.00 34.05 1332 1332 O 'OH' TYR . 0 0 '74' . -5.186 14.900 34.597 1.00 37.63 1333 1333 C 'C' TYR . 0 0 '74' . -5.867 7.858 31.198 1.00 30.04 1334 1334 O 'O' TYR . 0 0 '74' . -5.698 7.889 29.981 1.00 29.97 1335 1335 N 'N' TYR . 0 0 '75' . -5.992 6.725 31.875 1.00 29.85 1336 1336 C 'CA' TYR . 0 0 '75' . -5.921 5.422 31.218 1.00 28.53 1337 1337 C 'CB' TYR . 0 0 '75' . -6.005 4.325 32.282 1.00 30.02 1338 1338 C 'CG' TYR . 0 0 '75' . -6.087 2.927 31.714 1.00 30.33 1339 1339 C 'CD1' TYR . 0 0 '75' . -4.946 2.273 31.239 1.00 28.22 1340 1340 C 'CE1' TYR . 0 0 '75' . -5.024 0.994 30.708 1.00 28.57 1341 1341 C 'CD2' TYR . 0 0 '75' . -7.308 2.259 31.634 1.00 32.00 1342 1342 C 'CE2' TYR . 0 0 '75' . -7.391 0.978 31.097 1.00 31.96 1343 1343 C 'CZ' TYR . 0 0 '75' . -6.243 0.349 30.644 1.00 29.70 1344 1344 O 'OH' TYR . 0 0 '75' . -6.306 -0.953 30.185 1.00 31.33 1345 1345 C 'C' TYR . 0 0 '75' . -7.023 5.184 30.181 1.00 31.02 1346 1346 O 'O' TYR . 0 0 '75' . -8.213 5.390 30.471 1.00 28.94 1347 1347 N 'N' ILE . 0 0 '76' . -6.651 4.704 28.989 1.00 27.39 1348 1348 C 'CA' ILE . 0 0 '76' . -7.662 4.404 27.980 1.00 28.26 1349 1349 C 'CB' ILE . 0 0 '76' . -7.668 5.434 26.807 1.00 28.35 1350 1350 C 'CG2' ILE . 0 0 '76' . -8.037 6.825 27.336 1.00 28.70 1351 1351 C 'CG1' ILE . 0 0 '76' . -6.310 5.464 26.082 1.00 28.09 1352 1352 C 'CD1' ILE . 0 0 '76' . -6.352 6.238 24.754 1.00 30.76 1353 1353 C 'C' ILE . 0 0 '76' . -7.568 2.992 27.404 1.00 28.92 1354 1354 O 'O' ILE . 0 0 '76' . -8.495 2.524 26.740 1.00 29.91 1355 1355 N 'N' GLY . 0 0 '77' . -6.465 2.287 27.656 1.00 26.44 1356 1356 C 'CA' GLY . 0 0 '77' . -6.353 0.955 27.090 1.00 25.89 1357 1357 C 'C' GLY . 0 0 '77' . -4.959 0.377 27.207 1.00 24.61 1358 1358 O 'O' GLY . 0 0 '77' . -4.064 1.036 27.746 1.00 24.44 1359 1359 N 'N' ASP . 0 0 '78' . -4.768 -0.841 26.709 1.00 23.49 1360 1360 C 'CA' ASP . 0 0 '78' . -3.452 -1.465 26.793 1.00 25.43 1361 1361 C 'CB' ASP . 0 0 '78' . -3.550 -2.883 27.385 1.00 25.59 1362 1362 C 'CG' ASP . 0 0 '78' . -3.835 -2.891 28.880 1.00 26.45 1363 1363 O 'OD1' ASP . 0 0 '78' . -3.831 -3.997 29.458 1.00 30.56 1364 1364 O 'OD2' ASP . 0 0 '78' . -4.047 -1.827 29.485 1.00 26.93 1365 1365 C 'C' ASP . 0 0 '78' . -2.847 -1.559 25.410 1.00 24.35 1366 1366 O 'O' ASP . 0 0 '78' . -3.561 -1.538 24.405 1.00 24.56 1367 1367 N 'N' VAL . 0 0 '79' . -1.530 -1.705 25.359 1.00 23.39 1368 1368 C 'CA' VAL . 0 0 '79' . -0.852 -1.846 24.082 1.00 22.32 1369 1369 C 'CB' VAL . 0 0 '79' . 0.688 -1.736 24.256 1.00 22.70 1370 1370 C 'CG1' VAL . 0 0 '79' . 1.389 -2.115 22.950 1.00 24.05 1371 1371 C 'CG2' VAL . 0 0 '79' . 1.047 -0.300 24.691 1.00 21.95 1372 1372 C 'C' VAL . 0 0 '79' . -1.188 -3.235 23.553 1.00 24.55 1373 1373 O 'O' VAL . 0 0 '79' . -1.177 -4.205 24.309 1.00 24.93 1374 1374 N 'N' HIS . 0 0 '80' . -1.491 -3.321 22.261 1.00 24.36 1375 1375 C 'CA' HIS . 0 0 '80' . -1.817 -4.604 21.632 1.00 26.84 1376 1376 C 'CB' HIS . 0 0 '80' . -2.082 -4.381 20.140 1.00 28.48 1377 1377 C 'CG' HIS . 0 0 '80' . -2.699 -5.562 19.458 1.00 29.41 1378 1378 C 'CD2' HIS . 0 0 '80' . -3.976 -5.798 19.071 1.00 31.64 1379 1379 N 'ND1' HIS . 0 0 '80' . -1.983 -6.690 19.124 1.00 29.35 1380 1380 C 'CE1' HIS . 0 0 '80' . -2.792 -7.570 18.558 1.00 31.83 1381 1381 N 'NE2' HIS . 0 0 '80' . -4.006 -7.053 18.516 1.00 30.25 1382 1382 C 'C' HIS . 0 0 '80' . -0.680 -5.605 21.806 1.00 27.72 1383 1383 O 'O' HIS . 0 0 '80' . 0.499 -5.247 21.660 1.00 27.79 1384 1384 N 'N' PRO . 0 0 '81' . -1.010 -6.878 22.120 1.00 29.22 1385 1385 C 'CD' PRO . 0 0 '81' . -2.376 -7.362 22.419 1.00 29.62 1386 1386 C 'CA' PRO . 0 0 '81' . -0.033 -7.960 22.320 1.00 30.23 1387 1387 C 'CB' PRO . 0 0 '81' . -0.920 -9.212 22.369 1.00 32.04 1388 1388 C 'CG' PRO . 0 0 '81' . -2.116 -8.703 23.099 1.00 30.25 1389 1389 C 'C' PRO . 0 0 '81' . 1.040 -8.046 21.241 1.00 31.00 1390 1390 O 'O' PRO . 0 0 '81' . 2.207 -8.319 21.554 1.00 32.13 1391 1391 N 'N' ASN . 0 0 '82' . 0.656 -7.801 19.988 1.00 31.89 1392 1392 C 'CA' ASN . 0 0 '82' . 1.608 -7.851 18.878 1.00 35.20 1393 1393 C 'CB' ASN . 0 0 '82' . 0.918 -7.615 17.531 1.00 38.70 1394 1394 C 'CG' ASN . 0 0 '82' . -0.005 -8.748 17.129 1.00 42.35 1395 1395 O 'OD1' ASN . 0 0 '82' . 0.124 -9.875 17.604 1.00 45.64 1396 1396 N 'ND2' ASN . 0 0 '82' . -0.936 -8.453 16.230 1.00 44.81 1397 1397 C 'C' ASN . 0 0 '82' . 2.712 -6.811 19.017 1.00 35.24 1398 1398 O 'O' ASN . 0 0 '82' . 3.806 -6.997 18.475 1.00 35.30 1399 1399 N 'N' ASP . 0 0 '83' . 2.429 -5.714 19.726 1.00 33.61 1400 1400 C 'CA' ASP . 0 0 '83' . 3.419 -4.646 19.889 1.00 34.46 1401 1401 C 'CB' ASP . 0 0 '83' . 2.798 -3.271 19.615 1.00 34.80 1402 1402 C 'CG' ASP . 0 0 '83' . 2.394 -3.089 18.158 1.00 37.53 1403 1403 O 'OD1' ASP . 0 0 '83' . 3.133 -3.558 17.268 1.00 40.57 1404 1404 O 'OD2' ASP . 0 0 '83' . 1.347 -2.472 17.892 1.00 35.64 1405 1405 C 'C' ASP . 0 0 '83' . 4.121 -4.585 21.231 1.00 36.05 1406 1406 O 'O' ASP . 0 0 '83' . 4.680 -3.550 21.581 1.00 32.74 1407 1407 N 'N' LEU . 0 0 '84' . 4.088 -5.671 21.994 1.00 37.97 1408 1408 C 'CA' LEU . 0 0 '84' . 4.754 -5.671 23.291 1.00 43.65 1409 1409 C 'CB' LEU . 0 0 '84' . 4.041 -6.614 24.260 1.00 41.02 1410 1410 C 'CG' LEU . 0 0 '84' . 2.621 -6.234 24.681 1.00 39.86 1411 1411 C 'CD1' LEU . 0 0 '84' . 2.047 -7.320 25.585 1.00 39.17 1412 1412 C 'CD2' LEU . 0 0 '84' . 2.638 -4.898 25.387 1.00 37.34 1413 1413 C 'C' LEU . 0 0 '84' . 6.204 -6.121 23.139 1.00 48.62 1414 1414 O 'O' LEU . 0 0 '84' . 6.532 -6.865 22.223 1.00 48.73 1415 1415 N 'N' LYS . 0 0 '85' . 7.069 -5.652 24.031 1.00 55.67 1416 1416 C 'CA' LYS . 0 0 '85' . 8.469 -6.062 24.014 1.00 61.42 1417 1417 C 'CB' LYS . 0 0 '85' . 9.244 -5.367 25.132 1.00 63.33 1418 1418 C 'CG' LYS . 0 0 '85' . 10.602 -5.999 25.448 1.00 65.28 1419 1419 C 'CD' LYS . 0 0 '85' . 11.264 -5.281 26.615 1.00 66.72 1420 1420 C 'CE' LYS . 0 0 '85' . 12.663 -5.806 26.890 1.00 67.90 1421 1421 N 'NZ' LYS . 0 0 '85' . 13.322 -5.002 27.964 1.00 68.10 1422 1422 C 'C' LYS . 0 0 '85' . 8.496 -7.573 24.248 1.00 64.40 1423 1423 O 'O' LYS . 0 0 '85' . 7.852 -8.075 25.173 1.00 64.52 1424 1424 N 'N' PRO . 0 0 '86' . 9.256 -8.309 23.419 1.00 67.69 1425 1425 C 'CD' PRO . 0 0 '86' . 10.288 -7.691 22.561 1.00 68.90 1426 1426 C 'CA' PRO . 0 0 '86' . 9.426 -9.768 23.457 1.00 69.19 1427 1427 C 'CB' PRO . 0 0 '86' . 10.865 -9.949 22.995 1.00 70.05 1428 1428 C 'CG' PRO . 0 0 '86' . 10.974 -8.897 21.929 1.00 69.77 1429 1429 C 'C' PRO . 0 0 '86' . 9.163 -10.412 24.818 1.00 70.58 1430 1430 O 'O' PRO . 0 0 '86' . 10.078 -10.380 25.678 1.00 70.36 1431 1431 O 'OXT' PRO . 0 0 '86' . 8.035 -10.928 25.006 1.00 71.45 1432 1432 FE 'FE' HEM . 0 0 '87' . 6.181 14.195 35.050 1.00 36.40 1433 1433 CX2 'CHA' HEM . 0 0 '87' . 7.325 16.101 37.707 1.00 39.88 1434 1434 CX3 'CHB' HEM . 0 0 '87' . 3.268 13.642 36.637 1.00 35.38 1435 1435 CX4 'CHC' HEM . 0 0 '87' . 5.120 12.230 32.406 1.00 30.84 1436 1436 CX5 'CHD' HEM . 0 0 '87' . 9.113 14.734 33.388 1.00 36.37 1437 1437 NX6 'NA' HEM . 0 0 '87' . 5.443 14.746 36.793 1.00 37.01 1438 1438 CX7 'C1A' HEM . 0 0 '87' . 6.051 15.513 37.810 1.00 39.50 1439 1439 CX8 'C2A' HEM . 0 0 '87' . 5.207 15.576 38.943 1.00 41.39 1440 1440 CX9 'C3A' HEM . 0 0 '87' . 4.055 14.896 38.625 1.00 39.09 1441 1441 CX10 'C4A' HEM . 0 0 '87' . 4.203 14.396 37.304 1.00 36.84 1442 1442 CX11 'CMA' HEM . 0 0 '87' . 2.937 14.714 39.453 1.00 37.84 1443 1443 CX13 'CAA' HEM . 0 0 '87' . 5.508 16.259 40.295 1.00 46.84 1444 1444 CX14 'CBA' HEM . 0 0 '87' . 6.236 15.237 41.230 1.00 55.86 1445 1445 CX15 'CGA' HEM . 0 0 '87' . 6.587 15.748 42.603 1.00 62.84 1446 1446 OX16 'O1A' HEM . 0 0 '87' . 7.779 16.149 42.814 1.00 66.00 1447 1447 OX17 'O2A' HEM . 0 0 '87' . 5.669 15.716 43.493 1.00 64.83 1448 1448 NX18 'NB' HEM . 0 0 '87' . 4.566 13.206 34.620 1.00 33.56 1449 1449 CX19 'C1B' HEM . 0 0 '87' . 3.439 13.087 35.397 1.00 34.82 1450 1450 CX20 'C2B' HEM . 0 0 '87' . 2.433 12.287 34.742 1.00 34.83 1451 1451 CX21 'C3B' HEM . 0 0 '87' . 2.900 11.871 33.541 1.00 34.28 1452 1452 CX22 'C4B' HEM . 0 0 '87' . 4.256 12.439 33.469 1.00 32.93 1453 1453 CX23 'CMB' HEM . 0 0 '87' . 1.071 11.975 35.342 1.00 34.88 1454 1454 NX24 'NC' HEM . 0 0 '87' . 6.932 13.579 33.285 1.00 33.85 1455 1455 CX25 'C1C' HEM . 0 0 '87' . 6.365 12.740 32.316 1.00 32.19 1456 1456 CX26 'C2C' HEM . 0 0 '87' . 7.283 12.523 31.193 1.00 33.80 1457 1457 CX27 'C3C' HEM . 0 0 '87' . 8.427 13.247 31.456 1.00 35.16 1458 1458 CX28 'C4C' HEM . 0 0 '87' . 8.194 13.902 32.739 1.00 34.17 1459 1459 CX29 'CMC' HEM . 0 0 '87' . 7.038 11.648 29.960 1.00 35.63 1460 1460 CX30 'CAC' HEM . 0 0 '87' . 9.698 13.353 30.628 1.00 35.73 1461 1461 CX31 'CBC' HEM . 0 0 '87' . 9.808 13.743 29.350 1.00 41.00 1462 1462 NX32 'ND' HEM . 0 0 '87' . 7.829 15.206 35.433 1.00 38.35 1463 1463 CX33 'C1D' HEM . 0 0 '87' . 8.952 15.340 34.634 1.00 39.13 1464 1464 CX34 'C2D' HEM . 0 0 '87' . 9.974 16.193 35.256 1.00 40.40 1465 1465 CX35 'C3D' HEM . 0 0 '87' . 9.518 16.595 36.468 1.00 41.73 1466 1466 CX36 'C4D' HEM . 0 0 '87' . 8.167 15.970 36.593 1.00 39.90 1467 1467 CX37 'CMD' HEM . 0 0 '87' . 11.331 16.569 34.665 1.00 42.26 1468 1468 CX38 'CAD' HEM . 0 0 '87' . 10.306 17.513 37.467 1.00 47.65 1469 1469 CX39 'CBD' HEM . 0 0 '87' . 10.520 16.949 38.897 1.00 54.49 1470 1470 CX40 'CGD' HEM . 0 0 '87' . 11.725 16.007 39.110 1.00 58.83 1471 1471 OX41 'O1D' HEM . 0 0 '87' . 11.923 15.550 40.286 1.00 59.71 1472 1472 OX42 'O2D' HEM . 0 0 '87' . 12.461 15.728 38.105 1.00 61.97 1473 1473 CX43 'CAB' HEM . 0 0 '87' . 2.165 11.031 32.576 1.00 36.94 1474 1474 CX45 'CBB' HEM . 0 0 '87' . 2.666 9.600 32.495 1.00 43.52 1475 1475 O 'OH2' TIP . 0 0 '1' . 5.701 -1.576 16.545 1.00 36.14 1476 1476 O 'OH2' TIP . 0 0 '2' . 1.455 19.370 13.222 1.00 31.10 1477 1477 O 'OH2' TIP . 0 0 '3' . 3.477 16.319 16.323 1.00 28.22 1478 1478 O 'OH2' TIP . 0 0 '4' . 2.753 12.145 7.976 1.00 32.21 1479 1479 O 'OH2' TIP . 0 0 '5' . 1.164 2.095 33.265 1.00 29.26 1480 1480 O 'OH2' TIP . 0 0 '6' . 5.864 0.138 27.694 1.00 26.08 1481 1481 O 'OH2' TIP . 0 0 '7' . 2.096 20.205 16.321 1.00 38.03 1482 1482 O 'OH2' TIP . 0 0 '8' . 6.359 10.376 14.330 1.00 28.34 1483 1483 O 'OH2' TIP . 0 0 '9' . 5.758 -2.075 23.425 1.00 41.29 1484 1484 O 'OH2' TIP . 0 0 '10' . 0.316 14.768 13.607 1.00 31.87 1485 1485 O 'OH2' TIP . 0 0 '11' . 10.533 4.338 26.650 1.00 33.80 1486 1486 O 'OH2' TIP . 0 0 '12' . 2.369 16.689 13.744 1.00 28.89 1487 1487 O 'OH2' TIP . 0 0 '13' . -1.384 -5.582 26.701 1.00 25.60 1488 1488 O 'OH2' TIP . 0 0 '14' . 8.103 4.777 21.150 1.00 38.65 1489 1489 O 'OH2' TIP . 0 0 '15' . 11.306 7.626 27.146 1.00 33.62 1490 1490 O 'OH2' TIP . 0 0 '16' . 9.057 27.090 14.273 1.00 32.93 1491 1491 O 'OH2' TIP . 0 0 '17' . 5.896 10.453 18.429 1.00 31.22 1492 1492 O 'OH2' TIP . 0 0 '18' . 4.300 10.108 16.196 1.00 31.23 1493 1493 O 'OH2' TIP . 0 0 '19' . -8.487 -8.641 27.396 1.00 28.50 1494 1494 O 'OH2' TIP . 0 0 '20' . 4.784 23.259 1.906 1.00 31.95 1495 1495 O 'OH2' TIP . 0 0 '21' . 20.153 17.295 1.106 1.00 32.03 1496 1496 O 'OH2' TIP . 0 0 '22' . 4.860 -1.907 25.954 1.00 35.85 1497 1497 O 'OH2' TIP . 0 0 '23' . -3.135 14.651 17.835 1.00 35.55 1498 1498 O 'OH2' TIP . 0 0 '24' . 6.191 5.466 15.644 1.00 39.59 1499 1499 O 'OH2' TIP . 0 0 '25' . 1.807 -0.920 15.488 1.00 35.07 1500 1500 O 'OH2' TIP . 0 0 '26' . 7.956 1.887 20.995 1.00 31.75 1501 1501 O 'OH2' TIP . 0 0 '27' . 7.207 0.335 23.179 1.00 31.05 1502 1502 O 'OH2' TIP . 0 0 '28' . 0.225 -4.348 28.466 1.00 34.04 1503 1503 O 'OH2' TIP . 0 0 '29' . 21.629 -4.711 7.139 1.00 46.95 1504 1504 O 'OH2' TIP . 0 0 '30' . 10.547 12.488 19.979 1.00 43.82 1505 1505 O 'OH2' TIP . 0 0 '31' . 6.742 18.436 20.372 1.00 33.40 1506 1506 O 'OH2' TIP . 0 0 '32' . 8.778 11.594 17.762 1.00 40.49 1507 1507 O 'OH2' TIP . 0 0 '34' . -2.729 3.117 35.062 1.00 45.81 1508 1508 O 'OH2' TIP . 0 0 '35' . -0.197 -1.799 12.921 1.00 50.03 1509 1509 O 'OH2' TIP . 0 0 '37' . 22.044 17.082 9.746 1.00 44.88 1510 1510 O 'OH2' TIP . 0 0 '38' . 1.723 20.093 19.502 1.00 42.45 1511 1511 O 'OH2' TIP . 0 0 '40' . -0.579 23.936 2.085 1.00 35.61 1512 1512 O 'OH2' TIP . 0 0 '41' . -2.652 22.159 25.773 1.00 56.01 1513 1513 O 'OH2' TIP . 0 0 '42' . 4.201 18.641 19.142 1.00 38.85 1514 1514 O 'OH2' TIP . 0 0 '44' . -2.688 30.211 6.921 1.00 46.35 1515 1515 O 'OH2' TIP . 0 0 '45' . -0.276 9.641 10.638 1.00 42.22 1516 1516 O 'OH2' TIP . 0 0 '47' . 3.741 4.616 19.080 1.00 34.68 1517 1517 O 'OH2' TIP . 0 0 '48' . 10.872 14.521 26.551 1.00 38.88 1518 1518 O 'OH2' TIP . 0 0 '49' . 18.304 -0.383 1.520 1.00 29.33 1519 1519 O 'OH2' TIP . 0 0 '50' . 3.309 7.856 3.462 1.00 38.91 1520 1520 O 'OH2' TIP . 0 0 '51' . 8.251 21.044 29.773 1.00 38.58 1521 1521 O 'OH2' TIP . 0 0 '52' . -4.660 -6.516 29.253 1.00 35.93 1522 1522 O 'OH2' TIP . 0 0 '57' . -10.530 -5.799 22.862 1.00 39.15 1523 1523 O 'OH2' TIP . 0 0 '58' . 2.606 -1.288 11.450 1.00 51.01 1524 1524 O 'OH2' TIP . 0 0 '61' . -7.900 10.561 29.473 1.00 45.83 1525 1525 O 'OH2' TIP . 0 0 '63' . 8.095 16.844 1.661 1.00 45.71 1526 1526 O 'OH2' TIP . 0 0 '65' . 0.595 18.595 1.759 1.00 40.20 1527 1527 O 'OH2' TIP . 0 0 '66' . 21.049 12.623 11.901 1.00 39.20 1528 1528 O 'OH2' TIP . 0 0 '67' . -0.450 5.040 9.747 1.00 57.66 1529 1529 O 'OH2' TIP . 0 0 '69' . 15.413 -4.255 16.311 1.00 42.21 1530 1530 O 'OH2' TIP . 0 0 '71' . 6.318 7.197 17.935 1.00 42.43 1531 1531 O 'OH2' TIP . 0 0 '73' . 9.593 20.699 17.982 1.00 36.73 1532 1532 O 'OH2' TIP . 0 0 '75' . 0.726 2.672 39.266 1.00 49.83 1533 1533 O 'OH2' TIP . 0 0 '77' . 23.735 17.077 7.688 1.00 48.78 1534 1534 O 'OH2' TIP . 0 0 '78' . -9.347 -4.001 21.459 1.00 42.30 1535 1535 O 'OH2' TIP . 0 0 '79' . -1.502 -4.484 30.731 1.00 44.78 1536 1536 O 'OH2' TIP . 0 0 '84' . 19.893 19.487 9.797 1.00 61.35 1537 1537 O 'OH2' TIP . 0 0 '87' . 12.062 3.154 -0.362 1.00 47.04 1538 1538 O 'OH2' TIP . 0 0 '88' . 14.277 25.261 6.191 1.00 43.85 1539 1539 O 'OH2' TIP . 0 0 '89' . 23.009 -0.144 2.818 1.00 39.64 1540 1540 O 'OH2' TIP . 0 0 '94' . 12.276 3.932 38.457 1.00 46.62 1541 1541 O 'OH2' TIP . 0 0 '95' . 12.153 -0.596 -2.336 1.00 48.02 1542 1542 O 'OH2' TIP . 0 0 '97' . 5.545 5.913 2.269 1.00 35.39 1543 1543 O 'OH2' TIP . 0 0 '98' . 22.586 1.092 6.516 1.00 40.00 1544 1544 O 'OH2' TIP . 0 0 '99' . 3.947 21.865 -0.130 1.00 40.30 1545 1545 O 'OH2' TIP . 0 0 '100' . 6.070 26.927 18.830 1.00 46.71 1546 1546 O 'OH2' TIP . 0 0 '101' . 19.012 5.020 -3.130 1.00 47.88 1547 1547 O 'OH2' TIP . 0 0 '102' . 12.855 13.400 20.978 1.00 42.04 1548 1548 O 'OH2' TIP . 0 0 '103' . 1.630 21.076 1.126 1.00 43.00 1549 1549 O 'OH2' TIP . 0 0 '104' . 7.679 -0.935 29.466 1.00 44.38 1550 1550 O 'OH2' TIP . 0 0 '105' . 5.699 -0.563 11.814 1.00 49.38 1551 1551 O 'OH2' TIP . 0 0 '106' . 7.978 19.795 22.714 1.00 44.20 1552 1552 O 'OH2' TIP . 0 0 '107' . 17.899 3.330 -5.065 1.00 50.94 1553 1553 O 'OH2' TIP . 0 0 '108' . -6.950 13.940 28.656 1.00 37.43 1554 1554 O 'OH2' TIP . 0 0 '109' . 8.685 6.865 19.139 1.00 46.46 1555 1555 O 'OH2' TIP . 0 0 '110' . 10.921 22.258 -2.187 1.00 44.57 1556 1556 O 'OH2' TIP . 0 0 '111' . -3.903 20.694 28.858 1.00 50.08 1557 1557 O 'OH2' TIP . 0 0 '112' . 2.453 21.779 32.300 1.00 51.95 1558 1558 O 'OH2' TIP . 0 0 '113' . -8.946 -1.063 28.657 1.00 49.13 1559 1559 O 'OH2' TIP . 0 0 '114' . 25.152 7.485 8.520 1.00 53.55 1560 1560 O 'OH2' TIP . 0 0 '115' . 1.262 -3.437 31.535 1.00 46.37 1561 1561 O 'OH2' TIP . 0 0 '116' . -9.666 9.238 24.648 1.00 56.73 1562 1562 O 'OH2' TIP . 0 0 '117' . 22.965 -5.629 9.825 1.00 70.82 # # mmCIF Generated by CNS module exportmmcifrefine (V 1.0) # _reflns.entry_id _reflns.d_resolution_high 1.80 _reflns.d_resolution_low 11.93 _reflns.limit_h_max 25 _reflns.limit_h_min 0 _reflns.limit_k_max 38 _reflns.limit_k_min 0 _reflns.limit_l_max 40 _reflns.limit_l_min 0 _reflns.number_all 22120 _reflns.observed_criterion_sigma_F 0.0 _reflns.observed_criterion_F_max 1108732.07 _reflns.observed_criterion_F_min 0.700000 _reflns.B_iso_Wilson_estimate 26.6 # # _refine.entry_id _refine.ls_number_reflns_all 22591 _refine.ls_number_reflns_obs 21091 _refine.ls_percent_reflns_obs 93.4 _refine.ls_d_res_high 1.80 _refine.ls_d_res_low 11.93 _refine.B_iso_min 20.35 _refine.B_iso_max 79.68 _refine.B_iso_mean 34.97 _refine.occupancy_min 1.00 _refine.occupancy_max 1.00 _refine.aniso_B[1][1] 13.48 _refine.aniso_B[2][2] -7.24 _refine.aniso_B[3][3] -6.24 _refine.aniso_B[1][2] 0.00 _refine.aniso_B[1][3] 0.00 _refine.aniso_B[2][3] 0.00 _refine.solvent_model_param_bsol 45.1619 _refine.solvent_model_param_ksol 0.379718 _refine.solvent_model_details 'CNS bulk solvent model used' _refine.ls_R_factor_R_work 0.197 _refine.ls_R_factor_R_free 0.232 _refine.ls_R_factor_R_free_error 0.007 _refine.ls_number_reflns_R_free 1040 _refine.ls_percent_reflns_R_free 4.9 _refine.details ; Cross-validation method: -> "throughout" Free R value test set selection criteria: -> "random" Number of non-hydrogen atoms used in refinement. Polymer 0 Nonpolymer 0 Solvent 0 CNS Parameter files: CNS_TOPPAR/protein_rep.param CNS_TOPPAR/water_rep.param CNS_TOPPAR/ion.param heam.par CNS Topology files: CNS_TOPPAR/protein.top CNS_TOPPAR/water.top CNS_TOPPAR/ion.top heam.top ; # # loop_ _refine_ls_shell.d_res_high _refine_ls_shell.d_res_low _refine_ls_shell.number_reflns_all _refine_ls_shell.number_reflns_obs _refine_ls_shell.number_reflns_R_work _refine_ls_shell.percent_reflns_obs _refine_ls_shell.R_factor_R_work _refine_ls_shell.R_factor_R_free _refine_ls_shell.R_factor_R_free_error _refine_ls_shell.number_reflns_R_free _refine_ls_shell.percent_reflns_R_free 1.80 1.91 3723 3014 2866 81.0 0.327 0.325 0.027 148 4.0 1.91 2.06 3694 3341 3175 90.4 0.230 0.230 0.018 166 4.5 2.06 2.27 3731 3546 3381 95.0 0.196 0.197 0.015 165 4.4 2.27 2.59 3750 3631 3453 96.8 0.202 0.203 0.015 178 4.7 2.59 3.25 3782 3723 3518 98.4 0.199 0.200 0.014 205 5.4 3.25 11.93 3924 3836 3658 97.7 0.180 0.180 0.014 178 4.5 #%ESDERR-WRN: below 5A resolution are not appropriate for estimating #%ESDERR-WRN: coord. error, unless solvent refinement has been done properly. # # _refine_analyze.entry_id _refine_analyze.Luzzati_d_res_low_obs 5.00 _refine_analyze.Luzzati_d_res_high_obs 1.80 _refine_analyze.Luzzati_coordinate_error_obs 0.19 _refine_analyze.Luzzati_sigma_a_obs 0.25 _refine_analyze.Luzzati_coordinate_error_free 0.22 _refine_analyze.Luzzati_sigma_a_free 0.20 # # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target 'x_bond_d' 0.010 . 'x_angle_deg' 1.4 . 'x_torsion_deg' 21.4 . 'x_torsion_impr_deg' 0.98 .