data_UNNAMED # loop_ _atom_site.group_PDB _atom_site.id _atom_site.auth_atom_id _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.auth_comp_id _atom_site.label_comp_id _atom_site.pdbx_auth_comp_id _atom_site.auth_asym_id _atom_site.label_asym_id _atom_site.auth_seq_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_PDB_model_num _atom_site.label_entity_id _atom_site.type_symbol _atom_site.pdbx_formal_charge ATOM 1 N N . ASP ASP ASP A A 1 1 . -10.757 8.721 -6.522 1.00 35.25 1 . N ? ATOM 2 CA CA . ASP ASP ASP A A 1 1 . -12.073 8.182 -6.184 1.00 34.97 1 . C ? ATOM 3 C C . ASP ASP ASP A A 1 1 . -13.113 9.292 -6.010 1.00 27.58 1 . C ? ATOM 4 O O . ASP ASP ASP A A 1 1 . -12.766 10.472 -5.980 1.00 28.70 1 . O ? ATOM 5 CB CB . ASP ASP ASP A A 1 1 . -11.976 7.333 -4.917 1.00 37.50 1 . C ? ATOM 6 CG CG . ASP ASP ASP A A 1 1 . -10.832 6.343 -4.975 1.00 43.27 1 . C ? ATOM 7 OD1 OD1 . ASP ASP ASP A A 1 1 . -10.502 5.723 -3.939 1.00 47.57 1 . O ? ATOM 8 OD2 OD2 . ASP ASP ASP A A 1 1 . -10.245 6.205 -6.071 1.00 49.73 1 . O ? ATOM 9 N N . THR THR THR A A 2 2 . -14.387 8.909 -5.906 1.00 23.45 1 . N ? ATOM 10 CA CA . THR THR THR A A 2 2 . -15.480 9.868 -5.751 1.00 29.49 1 . C ? ATOM 11 C C . THR THR THR A A 2 2 . -15.783 10.089 -4.269 1.00 24.31 1 . C ? ATOM 12 O O . THR THR THR A A 2 2 . -16.063 9.135 -3.541 1.00 25.44 1 . O ? ATOM 13 CB CB . THR THR THR A A 2 2 . -16.742 9.389 -6.470 1.00 30.31 1 . C ? ATOM 14 OG1 OG1 . THR THR THR A A 2 2 . -16.488 9.303 -7.871 1.00 28.73 1 . O ? ATOM 15 CG2 CG2 . THR THR THR A A 2 2 . -17.897 10.372 -6.239 1.00 26.38 1 . C ? ATOM 16 N N . TYR TYR TYR A A 3 3 . -15.722 11.346 -3.834 1.00 27.98 1 . N ? ATOM 17 CA CA . TYR TYR TYR A A 3 3 . -16.026 11.755 -2.468 1.00 22.27 1 . C ? ATOM 18 C C . TYR TYR TYR A A 3 3 . -17.315 12.568 -2.475 1.00 22.39 1 . C ? ATOM 19 O O . TYR TYR TYR A A 3 3 . -17.672 13.190 -3.482 1.00 22.60 1 . O ? ATOM 20 CB CB . TYR TYR TYR A A 3 3 . -14.885 12.581 -1.865 1.00 26.13 1 . C ? ATOM 21 CG CG . TYR TYR TYR A A 3 3 . -13.612 11.787 -1.662 1.00 28.73 1 . C ? ATOM 22 CD2 CD2 . TYR TYR TYR A A 3 3 . -13.262 11.305 -0.394 1.00 22.53 1 . C ? ATOM 23 CD1 CD1 . TYR TYR TYR A A 3 3 . -12.769 11.511 -2.725 1.00 24.97 1 . C ? ATOM 24 CE2 CE2 . TYR TYR TYR A A 3 3 . -12.104 10.577 -0.204 1.00 23.24 1 . C ? ATOM 25 CE1 CE1 . TYR TYR TYR A A 3 3 . -11.609 10.771 -2.550 1.00 26.98 1 . C ? ATOM 26 CZ CZ . TYR TYR TYR A A 3 3 . -11.285 10.303 -1.289 1.00 34.34 1 . C ? ATOM 27 OH OH . TYR TYR TYR A A 3 3 . -10.133 9.569 -1.103 1.00 35.32 1 . O ? ATOM 28 N N . LYS LYS LYS A A 4 4 . -18.031 12.528 -1.362 1.00 20.68 1 . N ? ATOM 29 CA CA . LYS LYS LYS A A 4 4 . -19.350 13.129 -1.261 1.00 19.82 1 . C ? ATOM 30 C C . LYS LYS LYS A A 4 4 . -19.386 14.073 -0.078 1.00 22.12 1 . C ? ATOM 31 O O . LYS LYS LYS A A 4 4 . -18.806 13.787 0.981 1.00 24.35 1 . O ? ATOM 32 CB CB . LYS LYS LYS A A 4 4 . -20.466 12.058 -1.107 1.00 20.67 1 . C ? ATOM 33 CG CG . LYS LYS LYS A A 4 4 . -21.884 12.645 -1.270 1.00 28.47 1 . C ? ATOM 34 CD CD . LYS LYS LYS A A 4 4 . -22.963 11.573 -1.323 1.00 31.45 1 . C ? ATOM 35 CE CE . LYS LYS LYS A A 4 4 . -22.986 10.766 -0.034 1.00 27.21 1 . C ? ATOM 36 NZ NZ . LYS LYS LYS A A 4 4 . -23.932 9.620 -0.128 1.00 39.03 1 . N ? ATOM 37 N N . LEU LEU LEU A A 5 5 . -20.102 15.180 -0.247 1.00 19.19 1 . N ? ATOM 38 CA CA . LEU LEU LEU A A 5 5 . -20.330 16.134 0.826 1.00 18.82 1 . C ? ATOM 39 C C . LEU LEU LEU A A 5 5 . -21.829 16.351 1.012 1.00 21.00 1 . C ? ATOM 40 O O . LEU LEU LEU A A 5 5 . -22.534 16.650 0.053 1.00 19.25 1 . O ? ATOM 41 CB CB . LEU LEU LEU A A 5 5 . -19.656 17.463 0.518 1.00 19.27 1 . C ? ATOM 42 CG CG . LEU LEU LEU A A 5 5 . -20.083 18.578 1.447 1.00 18.38 1 . C ? ATOM 43 CD1 CD1 . LEU LEU LEU A A 5 5 . -19.460 18.312 2.841 1.00 21.32 1 . C ? ATOM 44 CD2 CD2 . LEU LEU LEU A A 5 5 . -19.655 19.918 0.893 1.00 22.82 1 . C ? ATOM 45 N N . ILE ILE ILE A A 6 6 . -22.314 16.193 2.234 1.00 19.68 1 . N ? ATOM 46 CA CA . ILE ILE ILE A A 6 6 . -23.713 16.466 2.558 1.00 22.95 1 . C ? ATOM 47 C C . ILE ILE ILE A A 6 6 . -23.743 17.745 3.383 1.00 26.33 1 . C ? ATOM 48 O O . ILE ILE ILE A A 6 6 . -23.258 17.767 4.526 1.00 18.44 1 . O ? ATOM 49 CB CB . ILE ILE ILE A A 6 6 . -24.367 15.308 3.326 1.00 22.20 1 . C ? ATOM 50 CG1 CG1 . ILE ILE ILE A A 6 6 . -24.309 14.017 2.527 1.00 26.75 1 . C ? ATOM 51 CG2 CG2 . ILE ILE ILE A A 6 6 . -25.819 15.627 3.674 1.00 24.51 1 . C ? ATOM 52 CD1 CD1 . ILE ILE ILE A A 6 6 . -24.895 12.854 3.297 1.00 24.57 1 . C ? ATOM 53 N N . LEU LEU LEU A A 7 7 . -24.329 18.796 2.813 1.00 23.96 1 . N ? ATOM 54 CA CA . LEU LEU LEU A A 7 7 . -24.440 20.098 3.451 1.00 22.63 1 . C ? ATOM 55 C C . LEU LEU LEU A A 7 7 . -25.806 20.257 4.111 1.00 28.30 1 . C ? ATOM 56 O O . LEU LEU LEU A A 7 7 . -26.835 19.876 3.541 1.00 24.90 1 . O ? ATOM 57 CB CB . LEU LEU LEU A A 7 7 . -24.238 21.228 2.442 1.00 28.23 1 . C ? ATOM 58 CG CG . LEU LEU LEU A A 7 7 . -22.947 21.286 1.635 1.00 28.52 1 . C ? ATOM 59 CD1 CD1 . LEU LEU LEU A A 7 7 . -23.167 20.680 0.266 1.00 26.77 1 . C ? ATOM 60 CD2 CD2 . LEU LEU LEU A A 7 7 . -22.494 22.744 1.533 1.00 26.45 1 . C ? ATOM 61 N N . ASN ASN ASN A A 8 8 . -25.811 20.808 5.323 1.00 24.51 1 . N ? ATOM 62 CA CA . ASN ASN ASN A A 8 8 . -27.047 21.183 6.011 1.00 26.88 1 . C ? ATOM 63 C C . ASN ASN ASN A A 8 8 . -26.879 22.613 6.512 1.00 25.40 1 . C ? ATOM 64 O O . ASN ASN ASN A A 8 8 . -26.319 22.837 7.588 1.00 24.86 1 . O ? ATOM 65 CB CB . ASN ASN ASN A A 8 8 . -27.374 20.242 7.164 1.00 29.38 1 . C ? ATOM 66 CG CG . ASN ASN ASN A A 8 8 . -28.775 20.476 7.738 1.00 30.68 1 . C ? ATOM 67 OD1 OD1 . ASN ASN ASN A A 8 8 . -29.472 21.447 7.397 1.00 25.24 1 . O ? ATOM 68 ND2 ND2 . ASN ASN ASN A A 8 8 . -29.192 19.575 8.605 1.00 28.06 1 . N ? ATOM 69 N N . GLY GLY GLY A A 9 9 . -27.380 23.575 5.753 1.00 26.02 1 . N ? ATOM 70 CA CA . GLY GLY GLY A A 9 9 . -27.400 24.949 6.223 1.00 27.78 1 . C ? ATOM 71 C C . GLY GLY GLY A A 9 9 . -28.582 25.253 7.131 1.00 28.01 1 . C ? ATOM 72 O O . GLY GLY GLY A A 9 9 . -28.658 26.330 7.717 1.00 30.16 1 . O ? HETATM 73 N N . DVA DVA DVA A A 10 10 . -29.508 24.308 7.250 1.00 27.32 1 . N ? HETATM 74 CA CA . DVA DVA DVA A A 10 10 . -30.775 24.562 7.937 1.00 28.05 1 . C ? HETATM 75 CB CB . DVA DVA DVA A A 10 10 . -30.929 23.721 9.198 1.00 24.68 1 . C ? HETATM 76 CG2 CG2 . DVA DVA DVA A A 10 10 . -32.173 24.158 9.957 1.00 27.42 1 . C ? HETATM 77 CG1 CG1 . DVA DVA DVA A A 10 10 . -29.697 23.833 10.067 1.00 26.77 1 . C ? HETATM 78 C C . DVA DVA DVA A A 10 10 . -31.927 24.287 6.980 1.00 29.48 1 . C ? HETATM 79 O O . DVA DVA DVA A A 10 10 . -32.232 23.133 6.675 1.00 29.05 1 . O ? ATOM 80 N N . ALA ALA ALA A A 11 11 . -32.573 25.350 6.514 1.00 26.21 1 . N ? ATOM 81 CA CA . ALA ALA ALA A A 11 11 . -33.569 25.231 5.460 1.00 29.83 1 . C ? ATOM 82 C C . ALA ALA ALA A A 11 11 . -32.971 24.634 4.177 1.00 26.96 1 . C ? ATOM 83 O O . ALA ALA ALA A A 11 11 . -33.590 23.790 3.541 1.00 26.81 1 . O ? ATOM 84 CB CB . ALA ALA ALA A A 11 11 . -34.194 26.592 5.162 1.00 30.47 1 . C ? ATOM 85 N N . LEU LEU LEU A A 12 12 . -31.771 25.060 3.793 1.00 26.31 1 . N ? ATOM 86 CA CA . LEU LEU LEU A A 12 12 . -31.180 24.600 2.540 1.00 28.13 1 . C ? ATOM 87 C C . LEU LEU LEU A A 12 12 . -30.275 23.407 2.819 1.00 27.75 1 . C ? ATOM 88 O O . LEU LEU LEU A A 12 12 . -29.387 23.485 3.679 1.00 28.33 1 . O ? ATOM 89 CB CB . LEU LEU LEU A A 12 12 . -30.407 25.728 1.852 1.00 27.62 1 . C ? ATOM 90 CG CG . LEU LEU LEU A A 12 12 . -31.239 26.970 1.517 1.00 29.64 1 . C ? ATOM 91 CD1 CD1 . LEU LEU LEU A A 12 12 . -30.381 28.014 0.832 1.00 40.81 1 . C ? ATOM 92 CD2 CD2 . LEU LEU LEU A A 12 12 . -32.455 26.610 0.647 1.00 34.47 1 . C ? ATOM 93 N N . LYS LYS LYS A A 13 13 . -30.522 22.304 2.108 1.00 25.84 1 . N ? ATOM 94 CA CA . LYS LYS LYS A A 13 13 . -29.718 21.092 2.185 1.00 25.20 1 . C ? ATOM 95 C C . LYS LYS LYS A A 13 13 . -29.348 20.666 0.776 1.00 26.93 1 . C ? ATOM 96 O O . LYS LYS LYS A A 13 13 . -30.107 20.881 -0.172 1.00 28.27 1 . O ? ATOM 97 CB CB . LYS LYS LYS A A 13 13 . -30.462 19.925 2.870 1.00 29.38 1 . C ? ATOM 98 CG CG . LYS LYS LYS A A 13 13 . -31.063 20.241 4.243 1.00 26.68 1 . C ? ATOM 99 CD CD . LYS LYS LYS A A 13 13 . -31.754 18.999 4.810 1.00 34.38 1 . C ? ATOM 100 CE CE . LYS LYS LYS A A 13 13 . -32.541 19.301 6.086 1.00 36.58 1 . C ? ATOM 101 NZ NZ . LYS LYS LYS A A 13 13 . -31.808 20.218 6.981 1.00 21.85 1 . N ? ATOM 102 N N . GLY GLY GLY A A 14 14 . -28.179 20.051 0.646 1.00 23.76 1 . N ? ATOM 103 CA CA . GLY GLY GLY A A 14 14 . -27.766 19.559 -0.652 1.00 24.91 1 . C ? ATOM 104 C C . GLY GLY GLY A A 14 14 . -26.644 18.560 -0.525 1.00 27.18 1 . C ? ATOM 105 O O . GLY GLY GLY A A 14 14 . -26.115 18.306 0.564 1.00 22.63 1 . O ? ATOM 106 N N . GLU GLU GLU A A 15 15 . -26.285 17.987 -1.673 1.00 23.62 1 . N ? ATOM 107 CA CA . GLU GLU GLU A A 15 15 . -25.184 17.049 -1.780 1.00 19.79 1 . C ? ATOM 108 C C . GLU GLU GLU A A 15 15 . -24.372 17.379 -3.020 1.00 26.68 1 . C ? ATOM 109 O O . GLU GLU GLU A A 15 15 . -24.937 17.580 -4.102 1.00 24.76 1 . O ? ATOM 110 CB CB . GLU GLU GLU A A 15 15 . -25.688 15.612 -1.857 1.00 22.96 1 . C ? ATOM 111 CG CG . GLU GLU GLU A A 15 15 . -26.740 15.268 -0.839 1.00 26.68 1 . C ? ATOM 112 CD CD . GLU GLU GLU A A 15 15 . -26.767 13.793 -0.534 1.00 31.02 1 . C ? ATOM 113 OE1 OE1 . GLU GLU GLU A A 15 15 . -26.016 13.028 -1.189 1.00 31.23 1 . O ? ATOM 114 OE2 OE2 . GLU GLU GLU A A 15 15 . -27.515 13.405 0.385 1.00 41.75 1 . O ? ATOM 115 N N . THR THR THR A A 16 16 . -23.055 17.446 -2.861 1.00 23.05 1 . N ? ATOM 116 CA CA . THR THR THR A A 16 16 . -22.165 17.594 -3.998 1.00 23.98 1 . C ? ATOM 117 C C . THR THR THR A A 16 16 . -21.165 16.450 -3.963 1.00 23.14 1 . C ? ATOM 118 O O . THR THR THR A A 16 16 . -21.078 15.695 -2.986 1.00 19.51 1 . O ? ATOM 119 CB CB . THR THR THR A A 16 16 . -21.462 18.963 -3.990 1.00 29.87 1 . C ? ATOM 120 OG1 OG1 . THR THR THR A A 16 16 . -20.762 19.157 -5.233 1.00 28.60 1 . O ? ATOM 121 CG2 CG2 . THR THR THR A A 16 16 . -20.491 19.074 -2.822 1.00 25.42 1 . C ? ATOM 122 N N . THR THR THR A A 17 17 . -20.446 16.285 -5.062 1.00 23.49 1 . N ? ATOM 123 CA CA . THR THR THR A A 17 17 . -19.375 15.305 -5.133 1.00 21.85 1 . C ? ATOM 124 C C . THR THR THR A A 17 17 . -18.107 15.987 -5.622 1.00 24.69 1 . C ? ATOM 125 O O . THR THR THR A A 17 17 . -18.126 17.129 -6.095 1.00 24.26 1 . O ? ATOM 126 CB CB . THR THR THR A A 17 17 . -19.724 14.137 -6.055 1.00 22.04 1 . C ? ATOM 127 OG1 OG1 . THR THR THR A A 17 17 . -20.115 14.640 -7.350 1.00 18.67 1 . O ? ATOM 128 CG2 CG2 . THR THR THR A A 17 17 . -20.854 13.336 -5.439 1.00 21.51 1 . C ? ATOM 129 N N . THR THR THR A A 18 18 . -16.992 15.279 -5.485 1.00 19.21 1 . N ? ATOM 130 CA CA . THR THR THR A A 18 18 . -15.754 15.736 -6.082 1.00 22.58 1 . C ? ATOM 131 C C . THR THR THR A A 18 18 . -14.894 14.512 -6.323 1.00 31.02 1 . C ? ATOM 132 O O . THR THR THR A A 18 18 . -14.950 13.541 -5.561 1.00 26.36 1 . O ? ATOM 133 CB CB . THR THR THR A A 18 18 . -15.023 16.785 -5.223 1.00 30.46 1 . C ? ATOM 134 OG1 OG1 . THR THR THR A A 18 18 . -14.164 17.568 -6.063 1.00 30.40 1 . O ? ATOM 135 CG2 CG2 . THR THR THR A A 18 18 . -14.173 16.129 -4.166 1.00 22.46 1 . C ? ATOM 136 N N . GLU GLU GLU A A 19 19 . -14.169 14.545 -7.437 1.00 23.13 1 . N ? ATOM 137 CA CA . GLU GLU GLU A A 19 19 . -13.207 13.522 -7.791 1.00 24.77 1 . C ? ATOM 138 C C . GLU GLU GLU A A 19 19 . -11.868 13.981 -7.252 1.00 30.86 1 . C ? ATOM 139 O O . GLU GLU GLU A A 19 19 . -11.388 15.049 -7.641 1.00 27.24 1 . O ? ATOM 140 CB CB . GLU GLU GLU A A 19 19 . -13.151 13.393 -9.312 1.00 41.62 1 . C ? ATOM 141 CG CG . GLU GLU GLU A A 19 19 . -12.537 12.144 -9.823 1.00 36.46 1 . C ? ATOM 142 CD CD . GLU GLU GLU A A 19 19 . -13.595 11.146 -10.163 1.00 45.50 1 . C ? ATOM 143 OE1 OE1 . GLU GLU GLU A A 19 19 . -14.343 10.773 -9.230 1.00 39.44 1 . O ? ATOM 144 OE2 OE2 . GLU GLU GLU A A 19 19 . -13.690 10.764 -11.356 1.00 41.12 1 . O ? ATOM 145 N N . ALA ALA ALA A A 20 20 . -11.292 13.228 -6.322 1.00 34.66 1 . N ? ATOM 146 CA CA . ALA ALA ALA A A 20 20 . -10.058 13.677 -5.698 1.00 32.02 1 . C ? ATOM 147 C C . ALA ALA ALA A A 20 20 . -9.127 12.499 -5.494 1.00 31.20 1 . C ? ATOM 148 O O . ALA ALA ALA A A 20 20 . -9.545 11.337 -5.471 1.00 29.83 1 . O ? ATOM 149 CB CB . ALA ALA ALA A A 20 20 . -10.302 14.381 -4.362 1.00 25.12 1 . C ? ATOM 150 N N . VAL VAL VAL A A 21 21 . -7.848 12.836 -5.329 1.00 34.66 1 . N ? ATOM 151 CA CA . VAL VAL VAL A A 21 21 . -6.795 11.836 -5.224 1.00 35.67 1 . C ? ATOM 152 C C . VAL VAL VAL A A 21 21 . -6.740 11.227 -3.819 1.00 40.19 1 . C ? ATOM 153 O O . VAL VAL VAL A A 21 21 . -6.368 10.055 -3.657 1.00 36.28 1 . O ? ATOM 154 CB CB . VAL VAL VAL A A 21 21 . -5.459 12.482 -5.627 1.00 37.62 1 . C ? ATOM 155 CG1 CG1 . VAL VAL VAL A A 21 21 . -5.477 12.845 -7.107 1.00 34.82 1 . C ? ATOM 156 CG2 CG2 . VAL VAL VAL A A 21 21 . -5.217 13.738 -4.799 1.00 34.07 1 . C ? ATOM 157 N N . ASP ASP ASP A A 22 22 . -7.112 11.987 -2.791 1.00 33.58 1 . N ? ATOM 158 CA CA . ASP ASP ASP A A 22 22 . -7.184 11.452 -1.438 1.00 33.79 1 . C ? ATOM 159 C C . ASP ASP ASP A A 22 22 . -8.223 12.241 -0.655 1.00 30.86 1 . C ? ATOM 160 O O . ASP ASP ASP A A 22 22 . -8.792 13.224 -1.145 1.00 30.56 1 . O ? ATOM 161 CB CB . ASP ASP ASP A A 22 22 . -5.816 11.474 -0.747 1.00 30.46 1 . C ? ATOM 162 CG CG . ASP ASP ASP A A 22 22 . -5.157 12.833 -0.788 1.00 34.27 1 . C ? ATOM 163 OD1 OD1 . ASP ASP ASP A A 22 22 . -5.882 13.847 -0.754 1.00 34.15 1 . O ? ATOM 164 OD2 OD2 . ASP ASP ASP A A 22 22 . -3.905 12.893 -0.849 1.00 38.57 1 . O ? ATOM 165 N N . ALA ALA ALA A A 23 23 . -8.466 11.800 0.586 1.00 32.99 1 . N ? ATOM 166 CA CA . ALA ALA ALA A A 23 23 . -9.503 12.429 1.398 1.00 27.53 1 . C ? ATOM 167 C C . ALA ALA ALA A A 23 23 . -9.138 13.860 1.757 1.00 25.80 1 . C ? ATOM 168 O O . ALA ALA ALA A A 23 23 . -10.016 14.731 1.812 1.00 22.86 1 . O ? ATOM 169 CB CB . ALA ALA ALA A A 23 23 . -9.763 11.609 2.661 1.00 22.94 1 . C ? ATOM 170 N N . ALA ALA ALA A A 24 24 . -7.852 14.125 2.022 1.00 20.35 1 . N ? ATOM 171 CA CA . ALA ALA ALA A A 24 24 . -7.442 15.487 2.346 1.00 20.00 1 . C ? ATOM 172 C C . ALA ALA ALA A A 24 24 . -7.692 16.446 1.179 1.00 23.34 1 . C ? ATOM 173 O O . ALA ALA ALA A A 24 24 . -8.074 17.603 1.384 1.00 29.79 1 . O ? ATOM 174 CB CB . ALA ALA ALA A A 24 24 . -5.969 15.508 2.752 1.00 25.45 1 . C ? ATOM 175 N N . THR THR THR A A 25 25 . -7.483 15.990 -0.052 1.00 25.95 1 . N ? ATOM 176 CA CA . THR THR THR A A 25 25 . -7.682 16.893 -1.185 1.00 26.55 1 . C ? ATOM 177 C C . THR THR THR A A 25 25 . -9.168 17.145 -1.433 1.00 28.10 1 . C ? ATOM 178 O O . THR THR THR A A 25 25 . -9.578 18.289 -1.668 1.00 23.22 1 . O ? ATOM 179 CB CB . THR THR THR A A 25 25 . -6.978 16.326 -2.407 1.00 35.68 1 . C ? ATOM 180 OG1 OG1 . THR THR THR A A 25 25 . -5.587 16.179 -2.088 1.00 36.43 1 . O ? ATOM 181 CG2 CG2 . THR THR THR A A 25 25 . -7.123 17.258 -3.609 1.00 40.28 1 . C ? ATOM 182 N N . ALA ALA ALA A A 26 26 . -10.004 16.112 -1.310 1.00 27.20 1 . N ? ATOM 183 CA CA . ALA ALA ALA A A 26 26 . -11.444 16.354 -1.364 1.00 23.50 1 . C ? ATOM 184 C C . ALA ALA ALA A A 26 26 . -11.882 17.299 -0.256 1.00 24.93 1 . C ? ATOM 185 O O . ALA ALA ALA A A 26 26 . -12.687 18.209 -0.489 1.00 25.88 1 . O ? ATOM 186 CB CB . ALA ALA ALA A A 26 26 . -12.208 15.028 -1.284 1.00 25.77 1 . C ? ATOM 187 N N . GLU GLU GLU A A 27 27 . -11.353 17.112 0.963 1.00 27.92 1 . N ? ATOM 188 CA CA . GLU GLU GLU A A 27 27 . -11.748 17.948 2.089 1.00 23.57 1 . C ? ATOM 189 C C . GLU GLU GLU A A 27 27 . -11.514 19.423 1.798 1.00 28.04 1 . C ? ATOM 190 O O . GLU GLU GLU A A 27 27 . -12.368 20.268 2.101 1.00 25.09 1 . O ? ATOM 191 CB CB . GLU GLU GLU A A 27 27 . -10.980 17.550 3.361 1.00 22.66 1 . C ? ATOM 192 CG CG . GLU GLU GLU A A 27 27 . -11.434 18.319 4.570 1.00 27.61 1 . C ? ATOM 193 CD CD . GLU GLU GLU A A 27 27 . -10.670 17.982 5.860 1.00 28.68 1 . C ? ATOM 194 OE1 OE1 . GLU GLU GLU A A 27 27 . -9.445 17.738 5.825 1.00 26.85 1 . O ? ATOM 195 OE2 OE2 . GLU GLU GLU A A 27 27 . -11.318 17.953 6.920 1.00 30.36 1 . O ? ATOM 196 N N . LYS LYS LYS A A 28 28 . -10.340 19.755 1.259 1.00 22.66 1 . N ? ATOM 197 CA CA . LYS LYS LYS A A 28 28 . -10.057 21.151 0.940 1.00 27.77 1 . C ? ATOM 198 C C . LYS LYS LYS A A 28 28 . -11.072 21.703 -0.045 1.00 24.26 1 . C ? ATOM 199 O O . LYS LYS LYS A A 28 28 . -11.609 22.798 0.155 1.00 24.34 1 . O ? ATOM 200 CB CB . LYS LYS LYS A A 28 28 . -8.633 21.297 0.399 1.00 28.92 1 . C ? ATOM 201 CG CG . LYS LYS LYS A A 28 28 . -7.556 20.863 1.410 1.00 37.75 1 . C ? ATOM 202 CD CD . LYS LYS LYS A A 28 28 . -7.988 21.128 2.872 1.00 41.40 1 . C ? ATOM 203 CE CE . LYS LYS LYS A A 28 28 . -7.218 20.248 3.842 1.00 39.67 1 . C ? ATOM 204 NZ NZ . LYS LYS LYS A A 28 28 . -7.844 18.912 3.945 1.00 28.97 1 . N ? ATOM 205 N N . VAL VAL VAL A A 29 29 . -11.346 20.964 -1.131 1.00 28.35 1 . N ? ATOM 206 CA CA . VAL VAL VAL A A 29 29 . -12.341 21.402 -2.110 1.00 27.67 1 . C ? ATOM 207 C C . VAL VAL VAL A A 29 29 . -13.685 21.626 -1.435 1.00 28.89 1 . C ? ATOM 208 O O . VAL VAL VAL A A 29 29 . -14.345 22.656 -1.634 1.00 24.35 1 . O ? ATOM 209 CB CB . VAL VAL VAL A A 29 29 . -12.466 20.376 -3.252 1.00 24.45 1 . C ? ATOM 210 CG1 CG1 . VAL VAL VAL A A 29 29 . -13.539 20.810 -4.251 1.00 32.05 1 . C ? ATOM 211 CG2 CG2 . VAL VAL VAL A A 29 29 . -11.119 20.157 -3.952 1.00 29.58 1 . C ? ATOM 212 N N . PHE PHE PHE A A 30 30 . -14.104 20.663 -0.597 1.00 25.42 1 . N ? ATOM 213 CA CA . PHE PHE PHE A A 30 30 . -15.403 20.762 0.060 1.00 27.81 1 . C ? ATOM 214 C C . PHE PHE PHE A A 30 30 . -15.452 21.910 1.058 1.00 26.15 1 . C ? ATOM 215 O O . PHE PHE PHE A A 30 30 . -16.509 22.526 1.249 1.00 25.60 1 . O ? ATOM 216 CB CB . PHE PHE PHE A A 30 30 . -15.737 19.441 0.755 1.00 22.56 1 . C ? ATOM 217 CG CG . PHE PHE PHE A A 30 30 . -16.147 18.341 -0.192 1.00 22.61 1 . C ? ATOM 218 CD2 CD2 . PHE PHE PHE A A 30 30 . -16.023 17.010 0.180 1.00 23.01 1 . C ? ATOM 219 CD1 CD1 . PHE PHE PHE A A 30 30 . -16.638 18.638 -1.459 1.00 23.47 1 . C ? ATOM 220 CE2 CE2 . PHE PHE PHE A A 30 30 . -16.397 15.995 -0.675 1.00 19.24 1 . C ? ATOM 221 CE1 CE1 . PHE PHE PHE A A 30 30 . -17.017 17.635 -2.326 1.00 19.52 1 . C ? ATOM 222 CZ CZ . PHE PHE PHE A A 30 30 . -16.892 16.309 -1.942 1.00 19.99 1 . C ? ATOM 223 N N . LYS LYS LYS A A 31 31 . -14.338 22.200 1.728 1.00 27.62 1 . N ? ATOM 224 CA CA . LYS LYS LYS A A 31 31 . -14.373 23.272 2.716 1.00 29.23 1 . C ? ATOM 225 C C . LYS LYS LYS A A 31 31 . -14.611 24.608 2.037 1.00 32.13 1 . C ? ATOM 226 O O . LYS LYS LYS A A 31 31 . -15.402 25.426 2.522 1.00 30.40 1 . O ? ATOM 227 CB CB . LYS LYS LYS A A 31 31 . -13.085 23.292 3.541 1.00 28.40 1 . C ? ATOM 228 CG CG . LYS LYS LYS A A 31 31 . -13.036 22.270 4.671 1.00 35.19 1 . C ? ATOM 229 CD CD . LYS LYS LYS A A 31 31 . -12.646 22.912 6.013 1.00 40.11 1 . C ? ATOM 230 CE CE . LYS LYS LYS A A 31 31 . -12.359 21.865 7.099 1.00 43.88 1 . C ? ATOM 231 NZ NZ . LYS LYS LYS A A 31 31 . -13.514 20.941 7.371 1.00 39.58 1 . N ? ATOM 232 N N . GLN GLN GLN A A 32 32 . -13.983 24.823 0.877 1.00 33.39 1 . N ? ATOM 233 CA CA . GLN GLN GLN A A 32 32 . -14.216 26.064 0.156 1.00 30.40 1 . C ? ATOM 234 C C . GLN GLN GLN A A 32 32 . -15.573 26.069 -0.538 1.00 37.91 1 . C ? ATOM 235 O O . GLN GLN GLN A A 32 32 . -16.196 27.131 -0.653 1.00 35.34 1 . O ? ATOM 236 CB CB . GLN GLN GLN A A 32 32 . -13.096 26.309 -0.851 1.00 41.47 1 . C ? ATOM 237 CG CG . GLN GLN GLN A A 32 32 . -13.075 27.745 -1.346 1.00 43.41 1 . C ? ATOM 238 CD CD . GLN GLN GLN A A 32 32 . -12.990 28.719 -0.183 1.00 48.42 1 . C ? ATOM 239 OE1 OE1 . GLN GLN GLN A A 32 32 . -12.270 28.477 0.794 1.00 50.07 1 . O ? ATOM 240 NE2 NE2 . GLN GLN GLN A A 32 32 . -13.744 29.808 -0.266 1.00 42.59 1 . N ? ATOM 241 N N . TYR TYR TYR A A 33 33 . -16.053 24.909 -0.994 1.00 30.21 1 . N ? ATOM 242 CA CA . TYR TYR TYR A A 33 33 . -17.424 24.836 -1.494 1.00 34.51 1 . C ? ATOM 243 C C . TYR TYR TYR A A 33 33 . -18.413 25.274 -0.428 1.00 33.90 1 . C ? ATOM 244 O O . TYR TYR TYR A A 33 33 . -19.264 26.144 -0.666 1.00 35.13 1 . O ? ATOM 245 CB CB . TYR TYR TYR A A 33 33 . -17.756 23.419 -1.959 1.00 32.44 1 . C ? ATOM 246 CG CG . TYR TYR TYR A A 33 33 . -19.120 23.331 -2.602 1.00 40.32 1 . C ? ATOM 247 CD2 CD2 . TYR TYR TYR A A 33 33 . -19.269 23.521 -3.968 1.00 41.12 1 . C ? ATOM 248 CD1 CD1 . TYR TYR TYR A A 33 33 . -20.263 23.096 -1.843 1.00 36.86 1 . C ? ATOM 249 CE2 CE2 . TYR TYR TYR A A 33 33 . -20.510 23.460 -4.569 1.00 41.99 1 . C ? ATOM 250 CE1 CE1 . TYR TYR TYR A A 33 33 . -21.514 23.039 -2.434 1.00 40.75 1 . C ? ATOM 251 CZ CZ . TYR TYR TYR A A 33 33 . -21.627 23.221 -3.803 1.00 43.40 1 . C ? ATOM 252 OH OH . TYR TYR TYR A A 33 33 . -22.857 23.161 -4.422 1.00 48.17 1 . O ? ATOM 253 N N . ALA ALA ALA A A 34 34 . -18.333 24.672 0.762 1.00 33.18 1 . N ? ATOM 254 CA CA . ALA ALA ALA A A 34 34 . -19.251 25.008 1.839 1.00 30.94 1 . C ? ATOM 255 C C . ALA ALA ALA A A 34 34 . -19.215 26.505 2.147 1.00 35.95 1 . C ? ATOM 256 O O . ALA ALA ALA A A 34 34 . -20.257 27.160 2.223 1.00 34.50 1 . O ? ATOM 257 CB CB . ALA ALA ALA A A 34 34 . -18.917 24.182 3.079 1.00 30.31 1 . C ? ATOM 258 N N . ASN ASN ASN A A 35 35 . -18.011 27.062 2.295 1.00 35.30 1 . N ? ATOM 259 CA CA . ASN ASN ASN A A 35 35 . -17.915 28.482 2.635 1.00 44.74 1 . C ? ATOM 260 C C . ASN ASN ASN A A 35 35 . -18.511 29.359 1.538 1.00 41.03 1 . C ? ATOM 261 O O . ASN ASN ASN A A 35 35 . -19.217 30.333 1.831 1.00 46.32 1 . O ? ATOM 262 CB CB . ASN ASN ASN A A 35 35 . -16.457 28.857 2.911 1.00 47.99 1 . C ? ATOM 263 CG CG . ASN ASN ASN A A 35 35 . -16.324 30.188 3.628 1.00 54.61 1 . C ? ATOM 264 OD1 OD1 . ASN ASN ASN A A 35 35 . -17.280 30.684 4.227 1.00 61.86 1 . O ? ATOM 265 ND2 ND2 . ASN ASN ASN A A 35 35 . -15.133 30.771 3.574 1.00 54.59 1 . N ? ATOM 266 N N . ASP ASP ASP A A 36 36 . -18.273 29.018 0.268 1.00 40.47 1 . N ? ATOM 267 CA CA . ASP ASP ASP A A 36 36 . -18.822 29.816 -0.826 1.00 41.23 1 . C ? ATOM 268 C C . ASP ASP ASP A A 36 36 . -20.343 29.777 -0.871 1.00 44.49 1 . C ? ATOM 269 O O . ASP ASP ASP A A 36 36 . -20.955 30.643 -1.501 1.00 39.25 1 . O ? ATOM 270 CB CB . ASP ASP ASP A A 36 36 . -18.268 29.343 -2.171 1.00 43.13 1 . C ? ATOM 271 CG CG . ASP ASP ASP A A 36 36 . -16.800 29.663 -2.339 1.00 46.87 1 . C ? ATOM 272 OD2 OD2 . ASP ASP ASP A A 36 36 . -16.125 28.977 -3.136 1.00 46.58 1 . O ? ATOM 273 OD1 OD1 . ASP ASP ASP A A 36 36 . -16.320 30.596 -1.661 1.00 55.00 1 . O ? ATOM 274 N N . ASN ASN ASN A A 37 37 . -20.968 28.798 -0.217 1.00 43.94 1 . N ? ATOM 275 CA CA . ASN ASN ASN A A 37 37 . -22.418 28.664 -0.224 1.00 40.79 1 . C ? ATOM 276 C C . ASN ASN ASN A A 37 37 . -23.028 28.861 1.158 1.00 43.89 1 . C ? ATOM 277 O O . ASN ASN ASN A A 37 37 . -24.099 28.321 1.449 1.00 49.39 1 . O ? ATOM 278 CB CB . ASN ASN ASN A A 37 37 . -22.823 27.313 -0.797 1.00 40.46 1 . C ? ATOM 279 CG CG . ASN ASN ASN A A 37 37 . -22.591 27.239 -2.270 1.00 44.59 1 . C ? ATOM 280 OD1 OD1 . ASN ASN ASN A A 37 37 . -23.435 27.660 -3.063 1.00 39.09 1 . O ? ATOM 281 ND2 ND2 . ASN ASN ASN A A 37 37 . -21.437 26.710 -2.658 1.00 42.24 1 . N ? ATOM 282 N N . GLY GLY GLY A A 38 38 . -22.360 29.628 2.017 1.00 39.79 1 . N ? ATOM 283 CA CA . GLY GLY GLY A A 38 38 . -22.986 30.083 3.230 1.00 43.68 1 . C ? ATOM 284 C C . GLY GLY GLY A A 38 38 . -23.192 29.041 4.301 1.00 47.57 1 . C ? ATOM 285 O O . GLY GLY GLY A A 38 38 . -23.822 29.349 5.320 1.00 50.00 1 . O ? ATOM 286 N N . VAL VAL VAL A A 39 39 . -22.685 27.826 4.125 1.00 45.27 1 . N ? ATOM 287 CA CA . VAL VAL VAL A A 39 39 . -22.746 26.806 5.166 1.00 39.28 1 . C ? ATOM 288 C C . VAL VAL VAL A A 39 39 . -21.405 26.780 5.883 1.00 40.86 1 . C ? ATOM 289 O O . VAL VAL VAL A A 39 39 . -20.381 26.436 5.284 1.00 40.65 1 . O ? ATOM 290 CB CB . VAL VAL VAL A A 39 39 . -23.080 25.423 4.590 1.00 38.92 1 . C ? ATOM 291 CG1 CG1 . VAL VAL VAL A A 39 39 . -23.319 24.432 5.723 1.00 33.19 1 . C ? ATOM 292 CG2 CG2 . VAL VAL VAL A A 39 39 . -24.281 25.499 3.654 1.00 39.76 1 . C ? ATOM 293 N N . ASP ASP ASP A A 40 40 . -21.409 27.129 7.167 1.00 44.06 1 . N ? ATOM 294 CA CA . ASP ASP ASP A A 40 40 . -20.207 27.072 7.985 1.00 45.84 1 . C ? ATOM 295 C C . ASP ASP ASP A A 40 40 . -20.547 26.412 9.308 1.00 40.51 1 . C ? ATOM 296 O O . ASP ASP ASP A A 40 40 . -21.578 26.725 9.910 1.00 38.22 1 . O ? ATOM 297 CB CB . ASP ASP ASP A A 40 40 . -19.624 28.471 8.235 1.00 48.95 1 . C ? ATOM 298 CG CG . ASP ASP ASP A A 40 40 . -19.366 29.230 6.942 1.00 55.67 1 . C ? ATOM 299 OD2 OD2 . ASP ASP ASP A A 40 40 . -18.276 29.053 6.342 1.00 53.13 1 . O ? ATOM 300 OD1 OD1 . ASP ASP ASP A A 40 40 . -20.264 29.987 6.517 1.00 59.33 1 . O ? ATOM 301 N N . GLY GLY GLY A A 41 41 . -19.688 25.494 9.750 1.00 37.28 1 . N ? ATOM 302 CA CA . GLY GLY GLY A A 41 41 . -19.902 24.908 11.062 1.00 35.62 1 . C ? ATOM 303 C C . GLY GLY GLY A A 41 41 . -19.232 23.577 11.297 1.00 32.42 1 . C ? ATOM 304 O O . GLY GLY GLY A A 41 41 . -18.015 23.452 11.164 1.00 28.59 1 . O ? ATOM 305 N N . GLU GLU GLU A A 42 42 . -20.040 22.567 11.600 1.00 32.73 1 . N ? ATOM 306 CA CA . GLU GLU GLU A A 42 42 . -19.592 21.314 12.200 1.00 35.34 1 . C ? ATOM 307 C C . GLU GLU GLU A A 42 42 . -19.368 20.240 11.133 1.00 26.31 1 . C ? ATOM 308 O O . GLU GLU GLU A A 42 42 . -20.300 19.907 10.394 1.00 23.17 1 . O ? ATOM 309 CB CB . GLU GLU GLU A A 42 42 . -20.648 20.860 13.204 1.00 34.08 1 . C ? ATOM 310 CG CG . GLU GLU GLU A A 42 42 . -20.615 19.417 13.609 1.00 37.60 1 . C ? ATOM 311 CD CD . GLU GLU GLU A A 42 42 . -21.070 19.222 15.051 1.00 42.04 1 . C ? ATOM 312 OE1 OE1 . GLU GLU GLU A A 42 42 . -21.944 19.978 15.528 1.00 47.54 1 . O ? ATOM 313 OE2 OE2 . GLU GLU GLU A A 42 42 . -20.597 18.274 15.688 1.00 46.66 1 . O ? ATOM 314 N N . TRP TRP TRP A A 43 43 . -18.152 19.676 11.085 1.00 24.72 1 . N ? ATOM 315 CA CA . TRP TRP TRP A A 43 43 . -17.738 18.723 10.057 1.00 26.06 1 . C ? ATOM 316 C C . TRP TRP TRP A A 43 43 . -17.652 17.298 10.599 1.00 22.56 1 . C ? ATOM 317 O O . TRP TRP TRP A A 43 43 . -17.324 17.070 11.767 1.00 26.81 1 . O ? ATOM 318 CB CB . TRP TRP TRP A A 43 43 . -16.374 19.103 9.450 1.00 23.43 1 . C ? ATOM 319 CG CG . TRP TRP TRP A A 43 43 . -16.438 20.298 8.552 1.00 27.45 1 . C ? ATOM 320 CD1 CD1 . TRP TRP TRP A A 43 43 . -16.459 21.603 8.934 1.00 26.38 1 . C ? ATOM 321 CD2 CD2 . TRP TRP TRP A A 43 43 . -16.521 20.299 7.111 1.00 25.20 1 . C ? ATOM 322 NE1 NE1 . TRP TRP TRP A A 43 43 . -16.533 22.421 7.830 1.00 26.63 1 . N ? ATOM 323 CE2 CE2 . TRP TRP TRP A A 43 43 . -16.582 21.647 6.700 1.00 26.26 1 . C ? ATOM 324 CE3 CE3 . TRP TRP TRP A A 43 43 . -16.537 19.298 6.141 1.00 22.61 1 . C ? ATOM 325 CZ2 CZ2 . TRP TRP TRP A A 43 43 . -16.650 22.023 5.350 1.00 28.75 1 . C ? ATOM 326 CZ3 CZ3 . TRP TRP TRP A A 43 43 . -16.608 19.673 4.790 1.00 29.28 1 . C ? ATOM 327 CH2 CH2 . TRP TRP TRP A A 43 43 . -16.672 21.026 4.413 1.00 22.05 1 . C ? ATOM 328 N N . THR THR THR A A 44 44 . -17.946 16.338 9.719 1.00 24.17 1 . N ? ATOM 329 CA CA . THR THR THR A A 44 44 . -17.782 14.918 9.983 1.00 22.33 1 . C ? ATOM 330 C C . THR THR THR A A 44 44 . -17.237 14.253 8.727 1.00 23.88 1 . C ? ATOM 331 O O . THR THR THR A A 44 44 . -17.383 14.773 7.617 1.00 25.26 1 . O ? ATOM 332 CB CB . THR THR THR A A 44 44 . -19.098 14.215 10.367 1.00 25.93 1 . C ? ATOM 333 OG1 OG1 . THR THR THR A A 44 44 . -19.939 14.112 9.211 1.00 19.47 1 . O ? ATOM 334 CG2 CG2 . THR THR THR A A 44 44 . -19.845 14.928 11.512 1.00 20.81 1 . C ? ATOM 335 N N . TYR TYR TYR A A 45 45 . -16.628 13.079 8.903 1.00 22.07 1 . N ? ATOM 336 CA CA . TYR TYR TYR A A 45 45 . -16.169 12.283 7.771 1.00 22.90 1 . C ? ATOM 337 C C . TYR TYR TYR A A 45 45 . -16.372 10.804 8.058 1.00 22.59 1 . C ? ATOM 338 O O . TYR TYR TYR A A 45 45 . -15.944 10.309 9.102 1.00 27.54 1 . O ? ATOM 339 CB CB . TYR TYR TYR A A 45 45 . -14.696 12.549 7.458 1.00 23.46 1 . C ? ATOM 340 CG CG . TYR TYR TYR A A 45 45 . -14.171 11.756 6.282 1.00 20.41 1 . C ? ATOM 341 CD1 CD1 . TYR TYR TYR A A 45 45 . -14.764 11.870 5.027 1.00 24.46 1 . C ? ATOM 342 CD2 CD2 . TYR TYR TYR A A 45 45 . -13.061 10.925 6.412 1.00 26.12 1 . C ? ATOM 343 CE1 CE1 . TYR TYR TYR A A 45 45 . -14.285 11.157 3.942 1.00 23.33 1 . C ? ATOM 344 CE2 CE2 . TYR TYR TYR A A 45 45 . -12.558 10.216 5.332 1.00 23.12 1 . C ? ATOM 345 CZ CZ . TYR TYR TYR A A 45 45 . -13.182 10.328 4.100 1.00 24.89 1 . C ? ATOM 346 OH OH . TYR TYR TYR A A 45 45 . -12.709 9.637 3.006 1.00 24.62 1 . O ? ATOM 347 N N . ASP ASP ASP A A 46 46 . -16.999 10.106 7.114 1.00 26.79 1 . N ? ATOM 348 CA CA . ASP ASP ASP A A 46 46 . -17.222 8.662 7.185 1.00 24.82 1 . C ? ATOM 349 C C . ASP ASP ASP A A 46 46 . -16.271 8.013 6.180 1.00 27.32 1 . C ? ATOM 350 O O . ASP ASP ASP A A 46 46 . -16.527 7.988 4.968 1.00 23.49 1 . O ? ATOM 351 CB CB . ASP ASP ASP A A 46 46 . -18.686 8.349 6.901 1.00 22.13 1 . C ? ATOM 352 CG CG . ASP ASP ASP A A 46 46 . -19.022 6.887 7.056 1.00 21.43 1 . C ? ATOM 353 OD1 OD1 . ASP ASP ASP A A 46 46 . -18.093 6.072 7.191 1.00 27.43 1 . O ? ATOM 354 OD2 OD2 . ASP ASP ASP A A 46 46 . -20.229 6.551 6.990 1.00 28.68 1 . O ? ATOM 355 N N . ASP ASP ASP A A 47 47 . -15.169 7.483 6.699 1.00 28.36 1 . N ? ATOM 356 CA CA . ASP ASP ASP A A 47 47 . -14.110 6.957 5.847 1.00 31.04 1 . C ? ATOM 357 C C . ASP ASP ASP A A 47 47 . -14.607 5.789 4.999 1.00 28.46 1 . C ? ATOM 358 O O . ASP ASP ASP A A 47 47 . -14.256 5.665 3.817 1.00 27.31 1 . O ? ATOM 359 CB CB . ASP ASP ASP A A 47 47 . -12.939 6.546 6.740 1.00 37.48 1 . C ? ATOM 360 CG CG . ASP ASP ASP A A 47 47 . -12.639 7.585 7.823 1.00 42.17 1 . C ? ATOM 361 OD1 OD1 . ASP ASP ASP A A 47 47 . -13.483 7.781 8.734 1.00 41.04 1 . O ? ATOM 362 OD2 OD2 . ASP ASP ASP A A 47 47 . -11.543 8.188 7.786 1.00 43.65 1 . O ? ATOM 363 N N . ALA ALA ALA A A 48 48 . -15.458 4.942 5.582 1.00 28.06 1 . N ? ATOM 364 CA CA . ALA ALA ALA A A 48 48 . -15.941 3.742 4.915 1.00 26.52 1 . C ? ATOM 365 C C . ALA ALA ALA A A 48 48 . -16.810 4.036 3.696 1.00 30.84 1 . C ? ATOM 366 O O . ALA ALA ALA A A 48 48 . -16.949 3.166 2.831 1.00 28.51 1 . O ? ATOM 367 CB CB . ALA ALA ALA A A 48 48 . -16.710 2.878 5.906 1.00 25.41 1 . C ? ATOM 368 N N . THR THR THR A A 49 49 . -17.401 5.227 3.607 1.00 25.18 1 . N ? ATOM 369 CA CA . THR THR THR A A 49 49 . -18.234 5.603 2.474 1.00 27.69 1 . C ? ATOM 370 C C . THR THR THR A A 49 49 . -17.753 6.882 1.804 1.00 24.72 1 . C ? ATOM 371 O O . THR THR THR A A 49 49 . -18.497 7.468 1.009 1.00 25.38 1 . O ? ATOM 372 CB CB . THR THR THR A A 49 49 . -19.690 5.765 2.922 1.00 28.87 1 . C ? ATOM 373 OG1 OG1 . THR THR THR A A 49 49 . -19.798 6.915 3.771 1.00 30.20 1 . O ? ATOM 374 CG2 CG2 . THR THR THR A A 49 49 . -20.132 4.537 3.703 1.00 28.70 1 . C ? ATOM 375 N N . LYS LYS LYS A A 50 50 . -16.537 7.339 2.122 1.00 22.21 1 . N ? ATOM 376 CA CA . LYS LYS LYS A A 50 50 . -15.961 8.559 1.546 1.00 19.69 1 . C ? ATOM 377 C C . LYS LYS LYS A A 50 50 . -16.936 9.734 1.605 1.00 19.69 1 . C ? ATOM 378 O O . LYS LYS LYS A A 50 50 . -17.053 10.504 0.657 1.00 21.94 1 . O ? ATOM 379 CB CB . LYS LYS LYS A A 50 50 . -15.494 8.311 0.102 1.00 26.09 1 . C ? ATOM 380 CG CG . LYS LYS LYS A A 50 50 . -14.166 7.538 0.007 1.00 30.49 1 . C ? ATOM 381 CD CD . LYS LYS LYS A A 50 50 . -13.569 7.602 -1.395 1.00 31.00 1 . C ? ATOM 382 CE CE . LYS LYS LYS A A 50 50 . -12.496 6.540 -1.577 1.00 42.95 1 . C ? ATOM 383 NZ NZ . LYS LYS LYS A A 50 50 . -11.795 6.180 -0.316 1.00 42.08 1 . N ? ATOM 384 N N . THR THR THR A A 51 51 . -17.630 9.901 2.743 1.00 25.11 1 . N ? ATOM 385 CA CA . THR THR THR A A 51 51 . -18.696 10.901 2.858 1.00 20.46 1 . C ? ATOM 386 C C . THR THR THR A A 51 51 . -18.416 11.893 3.985 1.00 22.40 1 . C ? ATOM 387 O O . THR THR THR A A 51 51 . -18.349 11.503 5.160 1.00 23.62 1 . O ? ATOM 388 CB CB . THR THR THR A A 51 51 . -20.056 10.237 3.092 1.00 21.67 1 . C ? ATOM 389 OG1 OG1 . THR THR THR A A 51 51 . -20.353 9.359 2.010 1.00 20.34 1 . O ? ATOM 390 CG2 CG2 . THR THR THR A A 51 51 . -21.164 11.286 3.163 1.00 24.93 1 . C ? ATOM 391 N N . PHE PHE PHE A A 52 52 . -18.288 13.172 3.622 1.00 22.57 1 . N ? ATOM 392 CA CA . PHE PHE PHE A A 52 52 . -18.255 14.293 4.556 1.00 16.21 1 . C ? ATOM 393 C C . PHE PHE PHE A A 52 52 . -19.654 14.845 4.803 1.00 20.73 1 . C ? ATOM 394 O O . PHE PHE PHE A A 52 52 . -20.505 14.812 3.916 1.00 18.12 1 . O ? ATOM 395 CB CB . PHE PHE PHE A A 52 52 . -17.396 15.441 4.017 1.00 20.84 1 . C ? ATOM 396 CG CG . PHE PHE PHE A A 52 52 . -15.938 15.107 3.824 1.00 23.41 1 . C ? ATOM 397 CD1 CD1 . PHE PHE PHE A A 52 52 . -15.494 14.552 2.634 1.00 22.47 1 . C ? ATOM 398 CD2 CD2 . PHE PHE PHE A A 52 52 . -15.006 15.396 4.823 1.00 24.17 1 . C ? ATOM 399 CE1 CE1 . PHE PHE PHE A A 52 52 . -14.133 14.263 2.432 1.00 26.31 1 . C ? ATOM 400 CE2 CE2 . PHE PHE PHE A A 52 52 . -13.657 15.115 4.646 1.00 23.82 1 . C ? ATOM 401 CZ CZ . PHE PHE PHE A A 52 52 . -13.215 14.545 3.453 1.00 24.31 1 . C ? ATOM 402 N N . THR THR THR A A 53 53 . -19.885 15.383 6.026 1.00 18.37 1 . N ? ATOM 403 CA CA . THR THR THR A A 53 53 . -21.013 16.287 6.264 1.00 20.31 1 . C ? ATOM 404 C C . THR THR THR A A 53 53 . -20.534 17.578 6.919 1.00 22.13 1 . C ? ATOM 405 O O . THR THR THR A A 53 53 . -19.580 17.586 7.698 1.00 26.23 1 . O ? ATOM 406 CB CB . THR THR THR A A 53 53 . -22.153 15.698 7.159 1.00 15.68 1 . C ? ATOM 407 OG1 OG1 . THR THR THR A A 53 53 . -21.758 15.697 8.538 1.00 22.35 1 . O ? ATOM 408 CG2 CG2 . THR THR THR A A 53 53 . -22.531 14.281 6.713 1.00 17.07 1 . C ? ATOM 409 N N . VAL VAL VAL A A 54 54 . -21.201 18.678 6.575 1.00 23.66 1 . N ? ATOM 410 CA CA . VAL VAL VAL A A 54 54 . -21.023 19.953 7.253 1.00 18.74 1 . C ? ATOM 411 C C . VAL VAL VAL A A 54 54 . -22.417 20.444 7.609 1.00 24.18 1 . C ? ATOM 412 O O . VAL VAL VAL A A 54 54 . -23.339 20.348 6.798 1.00 24.64 1 . O ? ATOM 413 CB CB . VAL VAL VAL A A 54 54 . -20.261 20.994 6.406 1.00 26.59 1 . C ? ATOM 414 CG1 CG1 . VAL VAL VAL A A 54 54 . -20.887 21.189 5.010 1.00 24.42 1 . C ? ATOM 415 CG2 CG2 . VAL VAL VAL A A 54 54 . -20.189 22.329 7.143 1.00 28.43 1 . C ? ATOM 416 N N . THR THR THR A A 55 55 . -22.574 20.899 8.845 1.00 23.05 1 . N ? ATOM 417 CA CA . THR THR THR A A 55 55 . -23.861 21.338 9.361 1.00 24.55 1 . C ? ATOM 418 C C . THR THR THR A A 55 55 . -23.671 22.707 9.992 1.00 27.14 1 . C ? ATOM 419 O O . THR THR THR A A 55 55 . -22.777 22.884 10.825 1.00 29.51 1 . O ? ATOM 420 CB CB . THR THR THR A A 55 55 . -24.408 20.351 10.401 1.00 31.98 1 . C ? ATOM 421 OG1 OG1 . THR THR THR A A 55 55 . -24.536 19.049 9.809 1.00 20.67 1 . O ? ATOM 422 CG2 CG2 . THR THR THR A A 55 55 . -25.777 20.816 10.916 1.00 26.04 1 . C ? ATOM 423 N N . GLU GLU GLU A A 56 56 . -24.508 23.661 9.591 1.00 24.94 1 . N ? ATOM 424 CA CA . GLU GLU GLU A A 56 56 . -24.504 25.018 10.137 1.00 29.70 1 . C ? ATOM 425 C C . GLU GLU GLU A A 56 56 . -24.523 25.018 11.668 1.00 35.13 1 . C ? ATOM 426 O O . GLU GLU GLU A A 56 56 . -25.352 24.352 12.282 1.00 27.20 1 . O ? ATOM 427 CB CB . GLU GLU GLU A A 56 56 . -25.716 25.788 9.603 1.00 30.62 1 . C ? ATOM 428 CG CG . GLU GLU GLU A A 56 56 . -25.748 27.275 9.927 1.00 31.19 1 . C ? ATOM 429 CD CD . GLU GLU GLU A A 56 56 . -24.654 28.059 9.216 1.00 38.05 1 . C ? ATOM 430 OE1 OE1 . GLU GLU GLU A A 56 56 . -23.997 28.893 9.877 1.00 41.72 1 . O ? ATOM 431 OE2 OE2 . GLU GLU GLU A A 56 56 . -24.438 27.828 8.001 1.00 38.63 1 . O ? ATOM 432 OXT OXT . GLU GLU GLU A A 56 56 . -23.714 25.676 12.333 1.00 33.08 1 . O ? HETATM 433 O O . HOH HOH HOH S . 1 1 . -22.117 17.918 10.143 1.00 22.29 1 . O ? HETATM 434 O O . HOH HOH HOH S . 2 2 . -19.501 11.792 7.836 1.00 23.73 1 . O ? HETATM 435 O O . HOH HOH HOH S . 5 5 . -18.231 19.669 -5.521 1.00 31.09 1 . O ? HETATM 436 O O . HOH HOH HOH S . 10 10 . -27.371 16.311 7.298 1.00 34.50 1 . O ? HETATM 437 O O . HOH HOH HOH S . 16 16 . -13.994 16.610 9.533 1.00 40.86 1 . O ? HETATM 438 O O . HOH HOH HOH S . 18 18 . -26.862 18.021 9.652 1.00 34.85 1 . O ? HETATM 439 O O . HOH HOH HOH S . 20 20 . -14.426 0.000 8.016 1.00 42.23 1 . O ? HETATM 440 O O . HOH HOH HOH S . 21 21 . -5.104 9.366 -5.991 1.00 45.44 1 . O ? HETATM 441 O O . HOH HOH HOH S . 22 22 . -24.553 22.916 14.433 1.00 38.91 1 . O ? HETATM 442 O O . HOH HOH HOH S . 23 23 . -5.939 12.304 2.781 1.00 35.74 1 . O ? HETATM 443 O O . HOH HOH HOH S . 24 24 . -32.155 27.886 7.618 1.00 30.47 1 . O ? HETATM 444 O O . HOH HOH HOH S . 25 25 . -28.457 17.682 4.303 1.00 36.00 1 . O ? HETATM 445 O O . HOH HOH HOH S . 26 26 . -25.646 18.870 14.786 1.00 51.75 1 . O ? HETATM 446 O O . HOH HOH HOH S . 27 27 . -17.315 25.906 8.882 1.00 44.88 1 . O ? HETATM 447 O O . HOH HOH HOH S . 28 28 . -15.815 20.958 12.781 1.00 35.61 1 . O ? HETATM 448 O O . HOH HOH HOH S . 29 29 . -25.153 29.544 -2.764 1.00 31.53 1 . O ? # _atom_sites.entry_id UNNAMED _atom_sites.fract_transf_matrix[1][1] 0.022846 _atom_sites.fract_transf_matrix[1][2] 0.013190 _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] 0.026380 _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] 0.020790 _atom_sites.fract_transf_vector[1] 0.000000 _atom_sites.fract_transf_vector[2] 0.000000 _atom_sites.fract_transf_vector[3] 0.000000 # _cell.length_a 43.771 _cell.length_b 43.771 _cell.length_c 48.099 _cell.angle_alpha 90.000 _cell.angle_beta 90.000 _cell.angle_gamma 120.000 _cell.entry_id UNNAMED # _data_extraction.extraction_date 'Thu Nov 14 02:21:04 2019' # loop_ _database_2.database_id _database_2.database_code PDB UNNAMED WWPDB UNNAMED # _database_PDB_remark.id 1 _database_PDB_remark.text ; REMARK Date 2019-11-19 Time 15:06:07 IST +0530 (1574156167.81 s) REMARK PHENIX refinement REMARK REMARK ****************** INPUT FILES AND LABELS ****************************** REMARK Reflections: REMARK file name : /home/puja/data/GB1/19_09_17/process/VAXDS_ASCII_scale REMARK labels : ['IMEAN_GBVA,SIGIMEAN_GBVA'] REMARK R-free flags: REMARK file name : /home/puja/data/GB1/19_09_17/process/VAXDS_ASCII_scale REMARK label : FreeR_flag REMARK test_flag_value: 0 REMARK Model file name(s): REMARK /backup/Puja/JC/JC2/GB1_vA/GB1VA_refine_22-coot-1.pdb REMARK REMARK ******************** REFINEMENT SUMMARY: QUICK FACTS ******************* REMARK Start: r_work = 0.2075 r_free = 0.2503 bonds = 0.008 angles = 0.943 REMARK Final: r_work = 0.2063 r_free = 0.2498 bonds = 0.007 angles = 0.831 REMARK ************************************************************************ REMARK REMARK ****************** REFINEMENT STATISTICS STEP BY STEP ****************** REMARK leading digit, like 1_, means number of macro-cycle REMARK 0 : statistics at the very beginning when nothing is done yet REMARK 1 s: bulk solvent correction and/or (anisotropic) scaling REMARK 1 z: refinement of coordinates REMARK 1 p: refinement of ADPs (Atomic Displacement Parameters) REMARK 1 c: refinement of occupancies REMARK ------------------------------------------------------------------------ REMARK stage r-work r-free bonds angles b_min b_max b_ave n_water shift REMARK 0 : 0.3975 0.3138 0.008 0.94 15.9 60.5 30.8 16 0.000 REMARK 1_bss: 0.2075 0.2503 0.008 0.94 15.9 60.5 30.8 16 0.000 REMARK 1 ttarget: 0.2075 0.2503 0.008 0.94 15.9 60.5 30.8 16 0.000 REMARK 1_nqh: 0.2076 0.2512 0.008 0.94 15.9 60.5 30.8 16 0.010 REMARK 1_weight: 0.2076 0.2512 0.008 0.94 15.9 60.5 30.8 16 0.010 REMARK 1_xyzrec: 0.2065 0.2670 0.007 0.79 15.9 60.5 30.8 16 0.086 REMARK 1_adp: 0.2095 0.2705 0.007 0.79 20.1 60.0 31.5 16 0.086 REMARK 2_bss: 0.2099 0.2707 0.007 0.79 18.0 57.9 29.4 16 0.086 REMARK 2 ttarget: 0.2099 0.2707 0.007 0.79 18.0 57.9 29.4 16 0.086 REMARK 2 datecdl: 0.2099 0.2707 0.007 0.80 18.0 57.9 29.4 16 0.086 REMARK 2_nqh: 0.2099 0.2707 0.007 0.80 18.0 57.9 29.4 16 0.086 REMARK 2 realsrl: 0.2127 0.2757 0.014 0.96 18.0 57.9 29.4 16 0.115 REMARK 2_weight: 0.2127 0.2757 0.014 0.96 18.0 57.9 29.4 16 0.115 REMARK 2_xyzrec: 0.2091 0.2630 0.007 0.86 18.0 57.9 29.4 16 0.081 REMARK 2 ealsrl2: 0.2091 0.2630 0.007 0.86 18.0 57.9 29.4 16 0.081 REMARK 2_adp: 0.2043 0.2568 0.007 0.86 15.9 61.4 30.0 16 0.081 REMARK 3_bss: 0.2041 0.2575 0.007 0.86 15.9 61.4 30.0 16 0.081 REMARK 3 ttarget: 0.2041 0.2575 0.007 0.86 15.9 61.4 30.0 16 0.081 REMARK 3 datecdl: 0.2041 0.2575 0.007 0.87 15.9 61.4 30.0 16 0.081 REMARK 3_nqh: 0.2044 0.2567 0.007 0.87 15.9 61.4 30.0 16 0.072 REMARK 3 realsrl: 0.2058 0.2548 0.012 0.92 15.9 61.4 30.0 16 0.074 REMARK 3_weight: 0.2058 0.2548 0.012 0.92 15.9 61.4 30.0 16 0.074 REMARK 3_xyzrec: 0.2055 0.2489 0.007 0.83 15.9 61.4 30.0 16 0.069 REMARK 3 ealsrl2: 0.2055 0.2489 0.007 0.83 15.9 61.4 30.0 16 0.069 REMARK 3_adp: 0.2056 0.2495 0.007 0.83 15.7 61.9 30.2 16 0.069 REMARK end: 0.2063 0.2498 0.007 0.83 15.7 61.9 30.2 16 0.069 REMARK ------------------------------------------------------------------------ REMARK MODEL CONTENT. REMARK ELEMENT ATOM RECORD COUNT OCCUPANCY SUM REMARK C 270 270.00 REMARK O 112 112.00 REMARK N 66 66.00 REMARK TOTAL 448 448.00 REMARK ----------------------------------------------------------------------- REMARK r_free_flags.md5.hexdigest 4098044be80534a8d18766d7a9827f45 REMARK REMARK IF THIS FILE IS FOR PDB DEPOSITION: REMOVE ALL FROM THIS LINE UP. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (1.10.1_2155: ???) REMARK 3 AUTHORS : Adams,Afonine,Bunkoczi,Burnley,Chen,Dar,Davis, REMARK 3 : Draizen,Echols,Gildea,Gros,Grosse-Kunstleve,Headd, REMARK 3 : Hintze,Hung,Ioerger,McCoy,McKee,Moriarty,Oeffner, REMARK 3 : Read,Richardson,Richardson,Sacchettini,Sauter, REMARK 3 : Sobolev,Storoni,Terwilliger,Williams,Zwart REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.948 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 37.907 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.38 REMARK 3 COMPLETENESS FOR RANGE (%) : 93.98 REMARK 3 NUMBER OF REFLECTIONS : 3901 REMARK 3 NUMBER OF REFLECTIONS (NON-ANOMALOUS) : 3901 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.2090 REMARK 3 R VALUE (WORKING SET) : 0.2063 REMARK 3 FREE R VALUE : 0.2498 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.61 REMARK 3 FREE R VALUE TEST SET COUNT : 219 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE CCWOR REMARK 3 1 37.9144 - 2.4547 0.97 1940 127 0.1980 0.2294 0.94 REMARK 3 2 2.4547 - 1.9484 0.90 1742 92 0.2318 0.3391 0.90 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 GRID STEP FACTOR : 4.00 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.19 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.03 REMARK 3 REMARK 3 STRUCTURE FACTORS CALCULATION ALGORITHM : FFT REMARK 3 REMARK 3 RESTRAINTS LIBRARY REMARK 3 GEOSTD + MON.LIB. + CDL v1.2 REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD MAX COUNT REMARK 3 BOND : 0.007 0.037 438 REMARK 3 ANGLE : 0.831 3.556 597 REMARK 3 CHIRALITY : 0.047 0.139 71 REMARK 3 PLANARITY : 0.005 0.013 77 REMARK 3 DIHEDRAL : 13.943 134.488 252 REMARK 3 MIN NONBONDED DISTANCE : 2.319 REMARK 3 REMARK 3 MOLPROBITY STATISTICS. REMARK 3 ALL-ATOM CLASHSCORE : 0.00 REMARK 3 RAMACHANDRAN PLOT: REMARK 3 OUTLIERS : 1.85 % REMARK 3 ALLOWED : 1.85 % REMARK 3 FAVORED : 96.30 % REMARK 3 ROTAMER OUTLIERS : 0.00 % REMARK 3 CBETA DEVIATIONS : 1 REMARK 3 REMARK 3 ATOMIC DISPLACEMENT PARAMETERS. REMARK 3 WILSON B : 26.53 REMARK 3 RMS(B_ISO_OR_EQUIVALENT_BONDED) : 4.10 REMARK 3 ATOMS NUMBER OF ATOMS REMARK 3 ISO. ANISO. REMARK 3 ALL : 448 0 REMARK 3 ALL (NO H) : 448 0 REMARK 3 SOLVENT : 16 0 REMARK 3 NON-SOLVENT : 432 0 REMARK 3 HYDROGENS : 0 0 REMARK 3 ; # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id ? _diffrn_radiation.pdbx_monochromatic_or_laue_m_l ? _diffrn_radiation.monochromator ? _diffrn_radiation.pdbx_diffrn_protocol ? _diffrn_radiation.pdbx_scattering_type ? # _entity_poly.entity_id 1 _entity_poly.pdbx_seq_one_letter_code 'DTYKLILNG(DVA)ALKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE' _entity_poly.pdbx_strand_id A _entity_poly.type 'polypeptide(L)' _entity_poly.pdbx_target_identifier ? # _entry.id UNNAMED # _exptl.crystals_number 1 _exptl.entry_id UNNAMED _exptl.method 'X-RAY DIFFRACTION' # _exptl_crystal.id 1 _exptl_crystal.pdbx_mosaicity 0.470 _exptl_crystal.pdbx_mosaicity_esd ? _exptl_crystal.density_Matthews ? _exptl_crystal.density_diffrn ? _exptl_crystal.density_meas ? _exptl_crystal.density_meas_temp ? _exptl_crystal.density_percent_sol ? _exptl_crystal.size_max ? _exptl_crystal.size_mid ? _exptl_crystal.size_min ? _exptl_crystal.size_rad ? # _refine.entry_id UNNAMED _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.ls_d_res_high 1.9480 _refine.ls_d_res_low 37.9070 _refine.pdbx_ls_sigma_F 1.380 _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.ls_percent_reflns_obs 93.9800 _refine.ls_number_reflns_obs 3901 _refine.ls_number_reflns_all ? _refine.pdbx_ls_cross_valid_method THROUGHOUT _refine.ls_matrix_type ? _refine.pdbx_R_Free_selection_details ? _refine.details ? _refine.ls_R_factor_all ? _refine.ls_R_factor_obs 0.2090 _refine.ls_R_factor_R_work 0.2063 _refine.ls_wR_factor_R_work ? _refine.ls_R_factor_R_free 0.2498 _refine.ls_wR_factor_R_free ? _refine.ls_percent_reflns_R_free 5.6100 _refine.ls_number_reflns_R_free 219 _refine.ls_number_reflns_R_work 3682 _refine.ls_R_factor_R_free_error ? _refine.B_iso_mean 30.1944 _refine.solvent_model_param_bsol ? _refine.solvent_model_param_ksol ? _refine.pdbx_isotropic_thermal_model ? _refine.aniso_B[1][1] ? _refine.aniso_B[2][2] ? _refine.aniso_B[3][3] ? _refine.aniso_B[1][2] ? _refine.aniso_B[1][3] ? _refine.aniso_B[2][3] ? _refine.correlation_coeff_Fo_to_Fc ? _refine.correlation_coeff_Fo_to_Fc_free ? _refine.overall_SU_R_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_Blow_DPI ? _refine.pdbx_overall_SU_R_free_Blow_DPI ? _refine.overall_SU_R_free ? _refine.pdbx_overall_ESU_R ? _refine.pdbx_overall_ESU_R_Free ? _refine.overall_SU_ML 0.1900 _refine.overall_SU_B ? _refine.solvent_model_details 'FLAT BULK SOLVENT MODEL' _refine.pdbx_solvent_vdw_probe_radii 1.1100 _refine.pdbx_solvent_ion_probe_radii ? _refine.pdbx_solvent_shrinkage_radii 0.9000 _refine.ls_number_parameters ? _refine.ls_number_restraints ? _refine.pdbx_starting_model ? _refine.pdbx_method_to_determine_struct ? _refine.pdbx_stereochemistry_target_values ML _refine.pdbx_stereochem_target_val_spec_case ? _refine.overall_FOM_work_R_set ? _refine.B_iso_max 61.860 _refine.B_iso_min 15.680 _refine.pdbx_overall_phase_error 19.0300 _refine.occupancy_max ? _refine.occupancy_min ? # _refine_hist.cycle_id final _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.d_res_high 1.95 _refine_hist.d_res_low 37.91 _refine_hist.pdbx_number_atoms_ligand 0 _refine_hist.number_atoms_solvent 16 _refine_hist.number_atoms_total 448 _refine_hist.pdbx_number_residues_total 56 _refine_hist.pdbx_B_iso_mean_solvent 36.24 # loop_ _refine_ls_restr.pdbx_refine_id _refine_ls_restr.type _refine_ls_restr.number _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.pdbx_restraint_function 'X-RAY DIFFRACTION' f_bond_d 438 0.007 ? ? ? 'X-RAY DIFFRACTION' f_angle_d 597 0.831 ? ? ? 'X-RAY DIFFRACTION' f_chiral_restr 71 0.047 ? ? ? 'X-RAY DIFFRACTION' f_plane_restr 77 0.005 ? ? ? 'X-RAY DIFFRACTION' f_dihedral_angle_d 252 13.943 ? ? ? # loop_ _refine_ls_shell.d_res_high _refine_ls_shell.d_res_low _refine_ls_shell.pdbx_total_number_of_bins_used _refine_ls_shell.percent_reflns_obs _refine_ls_shell.number_reflns_R_work _refine_ls_shell.R_factor_all _refine_ls_shell.R_factor_R_work _refine_ls_shell.R_factor_R_free _refine_ls_shell.percent_reflns_R_free _refine_ls_shell.number_reflns_R_free _refine_ls_shell.R_factor_R_free_error _refine_ls_shell.number_reflns_all _refine_ls_shell.number_reflns_obs _refine_ls_shell.pdbx_refine_id 1.9484 2.4547 2 90.0000 1742 ? 0.2318 0.3391 ? 92 0.0000 1834 ? 'X-RAY DIFFRACTION' 2.4547 37.9144 2 97.0000 1940 ? 0.1980 0.2294 ? 127 0.0000 2067 ? 'X-RAY DIFFRACTION' # _reflns.entry_id UNNAMED _reflns.pdbx_diffrn_id 1 _reflns.pdbx_ordinal 1 _reflns.observed_criterion_sigma_I ? _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low 37.910 _reflns.d_resolution_high 1.950 _reflns.number_obs 3909 _reflns.number_all ? _reflns.percent_possible_obs 94.900 _reflns.pdbx_Rmerge_I_obs 0.094 _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_sigmaI 14.600 _reflns.B_iso_Wilson_estimate 26.530 _reflns.pdbx_redundancy 9.900 _reflns.pdbx_Rrim_I_all 0.099 _reflns.pdbx_Rpim_I_all 0.032 _reflns.pdbx_CC_half 0.998 _reflns.pdbx_netI_over_av_sigmaI ? _reflns.pdbx_number_measured_all 38866 _reflns.pdbx_scaling_rejects 8 _reflns.pdbx_chi_squared ? _reflns.Rmerge_F_all ? _reflns.Rmerge_F_obs ? _reflns.observed_criterion_F_max ? _reflns.observed_criterion_F_min ? _reflns.observed_criterion_I_max ? _reflns.observed_criterion_I_min ? _reflns.pdbx_d_res_high_opt ? _reflns.pdbx_d_res_low_opt ? _reflns.details ? # loop_ _reflns_shell.pdbx_diffrn_id _reflns_shell.pdbx_ordinal _reflns_shell.d_res_high _reflns_shell.d_res_low _reflns_shell.number_measured_obs _reflns_shell.number_measured_all _reflns_shell.number_unique_obs _reflns_shell.pdbx_rejects _reflns_shell.Rmerge_I_obs _reflns_shell.meanI_over_sigI_obs _reflns_shell.pdbx_Rsym_value _reflns_shell.pdbx_chi_squared _reflns_shell.pdbx_redundancy _reflns_shell.percent_possible_obs _reflns_shell.pdbx_netI_over_sigmaI_obs _reflns_shell.number_possible _reflns_shell.number_unique_all _reflns_shell.Rmerge_F_all _reflns_shell.Rmerge_F_obs _reflns_shell.Rmerge_I_all _reflns_shell.meanI_over_sigI_all _reflns_shell.percent_possible_all _reflns_shell.pdbx_Rrim_I_all _reflns_shell.pdbx_Rpim_I_all _reflns_shell.pdbx_CC_half _reflns_shell.pdbx_number_anomalous 1 1 1.950 2.000 ? 1480 208 ? 0.361 ? ? ? 7.100 ? 3.800 ? ? ? ? ? ? 65.400 0.386 0.131 0.963 ? 1 2 8.490 37.910 ? 498 67 ? 0.040 ? ? ? 7.400 ? 26.600 ? ? ? ? ? ? 98.600 0.043 0.015 0.999 ? # loop_ _software.pdbx_ordinal _software.name _software.version _software.date _software.type _software.contact_author _software.contact_author_email _software.classification _software.location _software.language 1 Aimless 0.5.21 10/12/15 program 'Phil Evans' ? 'data scaling' http://www.mrc-lmb.cam.ac.uk/harry/pre/aimless.html ? 2 PHENIX 1.10.1_2155 ? package 'Paul D. Adams' PDAdams@lbl.gov refinement http://www.phenix-online.org/ C++ 3 PDB_EXTRACT 3.25 'Apr. 1, 2019' package PDB deposit@deposit.rcsb.org 'data extraction' http://sw-tools.pdb.org/apps/PDB_EXTRACT/ C++ # _symmetry.space_group_name_H-M 'P 32 2 1' _symmetry.entry_id UNNAMED #