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 . -10.813 8.816 -6.377 1.00 37.59 1 . N ? ATOM 2 CA CA . ASP ASP ASP A A 1 1 . -12.137 8.353 -5.993 1.00 37.32 1 . C ? ATOM 3 C C . ASP ASP ASP A A 1 1 . -13.148 9.505 -6.025 1.00 32.63 1 . C ? ATOM 4 O O . ASP ASP ASP A A 1 1 . -12.778 10.663 -6.225 1.00 31.25 1 . O ? ATOM 5 CB CB . ASP ASP ASP A A 1 1 . -12.093 7.714 -4.604 1.00 39.22 1 . C ? ATOM 6 CG CG . ASP ASP ASP A A 1 1 . -11.127 6.540 -4.530 1.00 41.18 1 . C ? ATOM 7 OD1 OD1 . ASP ASP ASP A A 1 1 . -10.909 5.880 -5.567 1.00 46.31 1 . O ? ATOM 8 OD2 OD2 . ASP ASP ASP A A 1 1 . -10.588 6.273 -3.435 1.00 45.91 1 . O ? ATOM 9 N N . THR THR THR A A 2 2 . -14.427 9.179 -5.852 1.00 29.71 1 . N ? ATOM 10 CA CA . THR THR THR A A 2 2 . -15.471 10.187 -5.715 1.00 25.18 1 . C ? ATOM 11 C C . THR THR THR A A 2 2 . -15.810 10.362 -4.240 1.00 16.90 1 . C ? ATOM 12 O O . THR THR THR A A 2 2 . -16.143 9.389 -3.553 1.00 23.89 1 . O ? ATOM 13 CB CB . THR THR THR A A 2 2 . -16.741 9.818 -6.482 1.00 27.36 1 . C ? ATOM 14 OG1 OG1 . THR THR THR A A 2 2 . -16.420 9.573 -7.859 1.00 29.73 1 . O ? ATOM 15 CG2 CG2 . THR THR THR A A 2 2 . -17.748 10.985 -6.409 1.00 22.69 1 . C ? ATOM 16 N N . TYR TYR TYR A A 3 3 . -15.755 11.605 -3.778 1.00 17.75 1 . N ? ATOM 17 CA CA . TYR TYR TYR A A 3 3 . -16.134 11.987 -2.423 1.00 16.91 1 . C ? ATOM 18 CB CB . TYR TYR TYR A A 3 3 . -15.060 12.872 -1.787 1.00 13.64 1 . C ? ATOM 19 CG CG . TYR TYR TYR A A 3 3 . -13.757 12.139 -1.629 1.00 17.81 1 . C ? ATOM 20 CD2 CD2 . TYR TYR TYR A A 3 3 . -13.412 11.537 -0.425 1.00 13.01 1 . C ? ATOM 21 CE2 CE2 . TYR TYR TYR A A 3 3 . -12.214 10.843 -0.302 1.00 16.73 1 . C ? ATOM 22 CZ CZ . TYR TYR TYR A A 3 3 . -11.372 10.758 -1.405 1.00 21.15 1 . C ? ATOM 23 OH OH . TYR TYR TYR A A 3 3 . -10.173 10.082 -1.346 1.00 23.46 1 . O ? ATOM 24 CE1 CE1 . TYR TYR TYR A A 3 3 . -11.712 11.348 -2.604 1.00 21.56 1 . C ? ATOM 25 CD1 CD1 . TYR TYR TYR A A 3 3 . -12.890 12.020 -2.712 1.00 19.75 1 . C ? ATOM 26 C C . TYR TYR TYR A A 3 3 . -17.452 12.742 -2.478 1.00 16.19 1 . C ? ATOM 27 O O . TYR TYR TYR A A 3 3 . -17.748 13.408 -3.466 1.00 16.17 1 . O ? ATOM 28 N N . LYS LYS LYS A A 4 4 . -18.251 12.630 -1.421 1.00 15.98 1 . N ? ATOM 29 CA CA . LYS LYS LYS A A 4 4 . -19.556 13.275 -1.349 1.00 15.65 1 . C ? ATOM 30 CB CB . LYS LYS LYS A A 4 4 . -20.684 12.227 -1.185 1.00 17.79 1 . C ? ATOM 31 CG CG . LYS LYS LYS A A 4 4 . -22.091 12.804 -1.161 1.00 19.01 1 . C ? ATOM 32 CD CD . LYS LYS LYS A A 4 4 . -23.154 11.692 -1.160 1.00 20.17 1 . C ? ATOM 33 CE CE . LYS LYS LYS A A 4 4 . -23.032 10.777 0.046 1.00 30.00 1 . C ? ATOM 34 NZ NZ . LYS LYS LYS A A 4 4 . -24.162 9.793 0.126 1.00 33.67 1 . N ? ATOM 35 C C . LYS LYS LYS A A 4 4 . -19.563 14.240 -0.173 1.00 14.68 1 . C ? ATOM 36 O O . LYS LYS LYS A A 4 4 . -18.919 13.982 0.847 1.00 12.88 1 . O ? ATOM 37 N N . LEU LEU LEU A A 5 5 . -20.269 15.359 -0.321 1.00 13.24 1 . N ? ATOM 38 CA CA . LEU LEU LEU A A 5 5 . -20.522 16.288 0.775 1.00 12.59 1 . C ? ATOM 39 CB CB . LEU LEU LEU A A 5 5 . -19.920 17.674 0.520 1.00 13.38 1 . C ? ATOM 40 CG CG . LEU LEU LEU A A 5 5 . -20.216 18.716 1.611 1.00 13.54 1 . C ? ATOM 41 CD1 CD1 . LEU LEU LEU A A 5 5 . -19.519 18.410 2.958 1.00 12.37 1 . C ? ATOM 42 CD2 CD2 . LEU LEU LEU A A 5 5 . -19.863 20.120 1.129 1.00 17.83 1 . C ? ATOM 43 C C . LEU LEU LEU A A 5 5 . -22.020 16.444 0.968 1.00 12.30 1 . C ? ATOM 44 O O . LEU LEU LEU A A 5 5 . -22.742 16.714 0.008 1.00 14.33 1 . O ? ATOM 45 N N . ILE ILE ILE A A 6 6 . -22.473 16.264 2.202 1.00 12.07 1 . N ? ATOM 46 CA CA . ILE ILE ILE A A 6 6 . -23.831 16.603 2.605 1.00 13.84 1 . C ? ATOM 47 CB CB . ILE ILE ILE A A 6 6 . -24.482 15.485 3.423 1.00 16.75 1 . C ? ATOM 48 CG1 CG1 . ILE ILE ILE A A 6 6 . -24.512 14.204 2.598 1.00 19.09 1 . C ? ATOM 49 CD1 CD1 . ILE ILE ILE A A 6 6 . -24.964 13.001 3.346 1.00 23.22 1 . C ? ATOM 50 CG2 CG2 . ILE ILE ILE A A 6 6 . -25.904 15.899 3.835 1.00 17.53 1 . C ? ATOM 51 C C . ILE ILE ILE A A 6 6 . -23.742 17.893 3.398 1.00 14.17 1 . C ? ATOM 52 O O . ILE ILE ILE A A 6 6 . -23.139 17.932 4.478 1.00 15.54 1 . O ? ATOM 53 N N . LEU LEU LEU A A 7 7 . -24.331 18.953 2.857 1.00 14.44 1 . N ? ATOM 54 CA CA . LEU LEU LEU A A 7 7 . -24.321 20.257 3.503 1.00 15.87 1 . C ? ATOM 55 CB CB . LEU LEU LEU A A 7 7 . -24.009 21.357 2.480 1.00 14.74 1 . C ? ATOM 56 CG CG . LEU LEU LEU A A 7 7 . -23.851 22.787 3.000 1.00 22.62 1 . C ? ATOM 57 CD2 CD2 . LEU LEU LEU A A 7 7 . -25.208 23.482 3.042 1.00 24.01 1 . C ? ATOM 58 CD1 CD1 . LEU LEU LEU A A 7 7 . -22.872 23.565 2.126 1.00 25.39 1 . C ? ATOM 59 C C . LEU LEU LEU A A 7 7 . -25.675 20.480 4.161 1.00 14.91 1 . C ? ATOM 60 O O . LEU LEU LEU A A 7 7 . -26.714 20.304 3.521 1.00 16.32 1 . O ? ATOM 61 N N . ASN ASN ASN A A 8 8 . -25.667 20.862 5.440 1.00 16.10 1 . N ? ATOM 62 CA CA . ASN ASN ASN A A 8 8 . -26.907 21.166 6.152 1.00 16.42 1 . C ? ATOM 63 CB CB . ASN ASN ASN A A 8 8 . -27.163 20.184 7.280 1.00 16.67 1 . C ? ATOM 64 CG CG . ASN ASN ASN A A 8 8 . -28.509 20.411 7.939 1.00 21.54 1 . C ? ATOM 65 OD1 OD1 . ASN ASN ASN A A 8 8 . -29.295 21.260 7.493 1.00 16.23 1 . O ? ATOM 66 ND2 ND2 . ASN ASN ASN A A 8 8 . -28.779 19.670 9.008 1.00 16.88 1 . N ? ATOM 67 C C . ASN ASN ASN A A 8 8 . -26.827 22.595 6.676 1.00 15.29 1 . C ? ATOM 68 O O . ASN ASN ASN A A 8 8 . -26.178 22.858 7.692 1.00 15.41 1 . O ? ATOM 69 N N . GLY GLY GLY A A 9 9 . -27.492 23.511 5.988 1.00 15.11 1 . N ? ATOM 70 CA CA . GLY GLY GLY A A 9 9 . -27.485 24.901 6.403 1.00 17.00 1 . C ? ATOM 71 C C . GLY GLY GLY A A 9 9 . -28.731 25.289 7.179 1.00 17.97 1 . C ? ATOM 72 O O . GLY GLY GLY A A 9 9 . -28.921 26.453 7.532 1.00 21.39 1 . O ? HETATM 73 N N . DVA DVA DVA A A 10 10 . -29.570 24.299 7.461 1.00 14.28 1 . N ? HETATM 74 CA CA . DVA DVA DVA A A 10 10 . -30.838 24.511 8.151 1.00 13.20 1 . C ? HETATM 75 CB CB . DVA DVA DVA A A 10 10 . -30.980 23.552 9.368 1.00 16.68 1 . C ? HETATM 76 CG2 CG2 . DVA DVA DVA A A 10 10 . -32.348 23.710 10.060 1.00 15.01 1 . C ? HETATM 77 CG1 CG1 . DVA DVA DVA A A 10 10 . -29.852 23.784 10.369 1.00 20.74 1 . C ? HETATM 78 C C . DVA DVA DVA A A 10 10 . -31.948 24.301 7.111 1.00 14.85 1 . C ? HETATM 79 O O . DVA DVA DVA A A 10 10 . -32.208 23.175 6.706 1.00 17.11 1 . O ? ATOM 80 N N . SER SER SER A A 11 11 . -32.580 25.385 6.666 1.00 14.11 1 . N ? ATOM 81 CA CA . SER SER SER A A 11 11 . -33.578 25.299 5.598 1.00 16.21 1 . C ? ATOM 82 CB CB . SER SER SER A A 11 11 . -34.330 26.632 5.427 1.00 13.62 1 . C ? ATOM 83 OG OG . SER SER SER A A 11 11 . -33.483 27.660 4.943 1.00 19.30 1 . O ? ATOM 84 C C . SER SER SER A A 11 11 . -32.928 24.880 4.273 1.00 17.38 1 . C ? ATOM 85 O O . SER SER SER A A 11 11 . -33.573 24.246 3.433 1.00 17.20 1 . O ? ATOM 86 N N . LEU LEU LEU A A 12 12 . -31.654 25.223 4.088 1.00 14.29 1 . N ? ATOM 87 CA CA . LEU LEU LEU A A 12 12 . -30.934 24.918 2.854 1.00 19.69 1 . C ? ATOM 88 CB CB . LEU LEU LEU A A 12 12 . -30.024 26.077 2.444 1.00 20.91 1 . C ? ATOM 89 CG CG . LEU LEU LEU A A 12 12 . -30.526 27.256 1.614 1.00 27.68 1 . C ? ATOM 90 CD1 CD1 . LEU LEU LEU A A 12 12 . -29.319 28.058 1.171 1.00 36.23 1 . C ? ATOM 91 CD2 CD2 . LEU LEU LEU A A 12 12 . -31.295 26.787 0.401 1.00 30.27 1 . C ? ATOM 92 C C . LEU LEU LEU A A 12 12 . -30.091 23.665 3.047 1.00 19.31 1 . C ? ATOM 93 O O . LEU LEU LEU A A 12 12 . -29.319 23.585 4.002 1.00 18.08 1 . O ? ATOM 94 N N . LYS LYS LYS A A 13 13 . -30.214 22.708 2.132 1.00 14.53 1 . N ? ATOM 95 CA CA . LYS LYS LYS A A 13 13 . -29.417 21.489 2.205 1.00 16.31 1 . C ? ATOM 96 CB CB . LYS LYS LYS A A 13 13 . -30.264 20.304 2.682 1.00 16.04 1 . C ? ATOM 97 CG CG . LYS LYS LYS A A 13 13 . -30.568 20.381 4.209 1.00 20.45 1 . C ? ATOM 98 CD CD . LYS LYS LYS A A 13 13 . -31.412 19.207 4.695 1.00 25.59 1 . C ? ATOM 99 CE CE . LYS LYS LYS A A 13 13 . -31.524 19.172 6.226 1.00 22.66 1 . C ? ATOM 100 NZ NZ . LYS LYS LYS A A 13 13 . -31.985 20.461 6.834 1.00 22.16 1 . N ? ATOM 101 C C . LYS LYS LYS A A 13 13 . -28.807 21.208 0.840 1.00 18.77 1 . C ? ATOM 102 O O . LYS LYS LYS A A 13 13 . -29.473 21.363 -0.185 1.00 18.80 1 . O ? ATOM 103 N N . GLY GLY GLY A A 14 14 . -27.542 20.809 0.820 1.00 17.52 1 . N ? ATOM 104 CA CA . GLY GLY GLY A A 14 14 . -26.862 20.537 -0.431 1.00 20.19 1 . C ? ATOM 105 C C . GLY GLY GLY A A 14 14 . -26.260 19.142 -0.441 1.00 18.06 1 . C ? ATOM 106 O O . GLY GLY GLY A A 14 14 . -25.882 18.609 0.594 1.00 14.67 1 . O ? ATOM 107 N N . GLU GLU GLU A A 15 15 . -26.187 18.562 -1.634 1.00 16.32 1 . N ? ATOM 108 CA CA . GLU GLU GLU A A 15 15 . -25.413 17.345 -1.833 1.00 14.48 1 . C ? ATOM 109 CB CB . GLU GLU GLU A A 15 15 . -26.293 16.106 -1.983 1.00 18.06 1 . C ? ATOM 110 CG CG . GLU GLU GLU A A 15 15 . -26.984 15.614 -0.729 1.00 25.14 1 . C ? ATOM 111 CD CD . GLU GLU GLU A A 15 15 . -27.272 14.135 -0.823 1.00 26.78 1 . C ? ATOM 112 OE1 OE1 . GLU GLU GLU A A 15 15 . -26.335 13.381 -1.159 1.00 26.73 1 . O ? ATOM 113 OE2 OE2 . GLU GLU GLU A A 15 15 . -28.426 13.730 -0.580 1.00 35.94 1 . O ? ATOM 114 C C . GLU GLU GLU A A 15 15 . -24.575 17.545 -3.078 1.00 14.37 1 . C ? ATOM 115 O O . GLU GLU GLU A A 15 15 . -25.116 17.774 -4.168 1.00 14.06 1 . O ? ATOM 116 N N . THR THR THR A A 16 16 . -23.263 17.474 -2.919 1.00 14.88 1 . N ? ATOM 117 CA CA . THR THR THR A A 16 16 . -22.371 17.647 -4.050 1.00 13.73 1 . C ? ATOM 118 CB CB . THR THR THR A A 16 16 . -21.756 19.053 -4.062 1.00 14.41 1 . C ? ATOM 119 OG1 OG1 . THR THR THR A A 16 16 . -21.077 19.266 -5.307 1.00 16.81 1 . O ? ATOM 120 CG2 CG2 . THR THR THR A A 16 16 . -20.774 19.217 -2.876 1.00 19.48 1 . C ? ATOM 121 C C . THR THR THR A A 16 16 . -21.304 16.565 -3.983 1.00 13.32 1 . C ? ATOM 122 O O . THR THR THR A A 16 16 . -21.209 15.801 -3.015 1.00 14.85 1 . O ? ATOM 123 N N . THR THR THR A A 17 17 . -20.508 16.478 -5.041 1.00 15.26 1 . N ? ATOM 124 CA CA . THR THR THR A A 17 17 . -19.393 15.547 -5.074 1.00 15.27 1 . C ? ATOM 125 CB CB . THR THR THR A A 17 17 . -19.686 14.293 -5.912 1.00 13.28 1 . C ? ATOM 126 OG1 OG1 . THR THR THR A A 17 17 . -19.992 14.681 -7.257 1.00 13.40 1 . O ? ATOM 127 CG2 CG2 . THR THR THR A A 17 17 . -20.868 13.499 -5.349 1.00 14.31 1 . C ? ATOM 128 C C . THR THR THR A A 17 17 . -18.184 16.249 -5.668 1.00 16.34 1 . C ? ATOM 129 O O . THR THR THR A A 17 17 . -18.286 17.315 -6.272 1.00 19.65 1 . O ? ATOM 130 N N . THR THR THR A A 18 18 . -17.029 15.620 -5.493 1.00 20.22 1 . N ? ATOM 131 CA CA . THR THR THR A A 18 18 . -15.816 16.076 -6.148 1.00 24.33 1 . C ? ATOM 132 CB CB . THR THR THR A A 18 18 . -15.122 17.180 -5.327 1.00 21.97 1 . C ? ATOM 133 OG1 OG1 . THR THR THR A A 18 18 . -14.096 17.803 -6.114 1.00 29.39 1 . O ? ATOM 134 CG2 CG2 . THR THR THR A A 18 18 . -14.495 16.619 -4.031 1.00 19.18 1 . C ? ATOM 135 C C . THR THR THR A A 18 18 . -14.930 14.860 -6.361 1.00 21.75 1 . C ? ATOM 136 O O . THR THR THR A A 18 18 . -14.971 13.910 -5.582 1.00 20.73 1 . O ? ATOM 137 N N . GLU GLU GLU A A 19 19 . -14.192 14.851 -7.476 1.00 23.35 1 . N ? ATOM 138 CA CA . GLU GLU GLU A A 19 19 . -13.145 13.863 -7.669 1.00 25.69 1 . C ? ATOM 139 C C . GLU GLU GLU A A 19 19 . -11.870 14.453 -7.095 1.00 23.47 1 . C ? ATOM 140 O O . GLU GLU GLU A A 19 19 . -11.571 15.633 -7.316 1.00 28.38 1 . O ? ATOM 141 CB CB . GLU GLU GLU A A 19 19 . -12.953 13.485 -9.142 1.00 34.73 1 . C ? ATOM 142 CG CG . GLU GLU GLU A A 19 19 . -13.816 12.307 -9.585 1.00 24.29 1 . C ? ATOM 143 CD CD . GLU GLU GLU A A 19 19 . -15.269 12.582 -9.333 1.00 31.28 1 . C ? ATOM 144 OE1 OE1 . GLU GLU GLU A A 19 19 . -15.702 13.707 -9.628 1.00 38.46 1 . O ? ATOM 145 OE2 OE2 . GLU GLU GLU A A 19 19 . -15.971 11.695 -8.810 1.00 37.88 1 . O ? ATOM 146 N N . ALA ALA ALA A A 20 20 . -11.176 13.656 -6.297 1.00 29.66 1 . N ? ATOM 147 CA CA . ALA ALA ALA A A 20 20 . -9.956 14.084 -5.641 1.00 25.32 1 . C ? ATOM 148 CB CB . ALA ALA ALA A A 20 20 . -10.241 14.697 -4.258 1.00 23.32 1 . C ? ATOM 149 C C . ALA ALA ALA A A 20 20 . -9.047 12.875 -5.516 1.00 22.05 1 . C ? ATOM 150 O O . ALA ALA ALA A A 20 20 . -9.511 11.734 -5.470 1.00 26.23 1 . O ? ATOM 151 N N . VAL VAL VAL A A 21 21 . -7.739 13.134 -5.448 1.00 25.14 1 . N ? ATOM 152 CA CA . VAL VAL VAL A A 21 21 . -6.796 12.038 -5.288 1.00 25.07 1 . C ? ATOM 153 CB CB . VAL VAL VAL A A 21 21 . -5.395 12.497 -5.734 1.00 32.19 1 . C ? ATOM 154 CG1 CG1 . VAL VAL VAL A A 21 21 . -4.800 13.488 -4.738 1.00 30.82 1 . C ? ATOM 155 CG2 CG2 . VAL VAL VAL A A 21 21 . -4.478 11.306 -5.953 1.00 41.17 1 . C ? ATOM 156 C C . VAL VAL VAL A A 21 21 . -6.792 11.510 -3.856 1.00 26.29 1 . C ? ATOM 157 O O . VAL VAL VAL A A 21 21 . -6.360 10.375 -3.612 1.00 28.28 1 . O ? ATOM 158 N N . ASP ASP ASP A A 22 22 . -7.292 12.286 -2.904 1.00 23.56 1 . N ? ATOM 159 CA CA . ASP ASP ASP A A 22 22 . -7.325 11.820 -1.525 1.00 19.20 1 . C ? ATOM 160 CB CB . ASP ASP ASP A A 22 22 . -5.941 11.906 -0.858 1.00 19.90 1 . C ? ATOM 161 CG CG . ASP ASP ASP A A 22 22 . -5.318 13.293 -0.947 1.00 20.25 1 . C ? ATOM 162 OD1 OD1 . ASP ASP ASP A A 22 22 . -6.031 14.312 -0.883 1.00 20.25 1 . O ? ATOM 163 OD2 OD2 . ASP ASP ASP A A 22 22 . -4.075 13.364 -1.042 1.00 29.95 1 . O ? ATOM 164 C C . ASP ASP ASP A A 22 22 . -8.352 12.632 -0.757 1.00 17.76 1 . C ? ATOM 165 O O . ASP ASP ASP A A 22 22 . -8.865 13.648 -1.241 1.00 16.41 1 . O ? ATOM 166 N N . ALA ALA ALA A A 23 23 . -8.609 12.192 0.482 1.00 19.26 1 . N ? ATOM 167 CA CA . ALA ALA ALA A A 23 23 . -9.662 12.815 1.273 1.00 16.16 1 . C ? ATOM 168 CB CB . ALA ALA ALA A A 23 23 . -9.957 11.966 2.514 1.00 14.99 1 . C ? ATOM 169 C C . ALA ALA ALA A A 23 23 . -9.295 14.234 1.669 1.00 14.55 1 . C ? ATOM 170 O O . ALA ALA ALA A A 23 23 . -10.170 15.102 1.742 1.00 13.91 1 . O ? ATOM 171 N N . ALA ALA ALA A A 24 24 . -8.008 14.487 1.927 1.00 16.39 1 . N ? ATOM 172 CA CA . ALA ALA ALA A A 24 24 . -7.590 15.821 2.335 1.00 14.88 1 . C ? ATOM 173 CB CB . ALA ALA ALA A A 24 24 . -6.107 15.810 2.697 1.00 19.15 1 . C ? ATOM 174 C C . ALA ALA ALA A A 24 24 . -7.860 16.847 1.248 1.00 16.58 1 . C ? ATOM 175 O O . ALA ALA ALA A A 24 24 . -8.239 17.988 1.540 1.00 15.42 1 . O ? ATOM 176 N N . THR THR THR A A 25 25 . -7.632 16.471 -0.008 1.00 15.43 1 . N ? ATOM 177 CA CA . THR THR THR A A 25 25 . -7.900 17.390 -1.109 1.00 15.40 1 . C ? ATOM 178 CB CB . THR THR THR A A 25 25 . -7.276 16.856 -2.387 1.00 21.64 1 . C ? ATOM 179 OG1 OG1 . THR THR THR A A 25 25 . -5.871 16.657 -2.164 1.00 21.20 1 . O ? ATOM 180 CG2 CG2 . THR THR THR A A 25 25 . -7.479 17.845 -3.533 1.00 24.78 1 . C ? ATOM 181 C C . THR THR THR A A 25 25 . -9.396 17.618 -1.281 1.00 18.66 1 . C ? ATOM 182 O O . THR THR THR A A 25 25 . -9.833 18.762 -1.442 1.00 16.96 1 . O ? ATOM 183 N N . ALA ALA ALA A A 26 26 . -10.193 16.544 -1.222 1.00 16.43 1 . N ? ATOM 184 CA CA . ALA ALA ALA A A 26 26 . -11.650 16.691 -1.262 1.00 15.92 1 . C ? ATOM 185 CB CB . ALA ALA ALA A A 26 26 . -12.324 15.322 -1.126 1.00 13.53 1 . C ? ATOM 186 C C . ALA ALA ALA A A 26 26 . -12.140 17.608 -0.159 1.00 16.36 1 . C ? ATOM 187 O O . ALA ALA ALA A A 26 26 . -13.013 18.456 -0.378 1.00 17.83 1 . O ? ATOM 188 N N . GLU GLU GLU A A 27 27 . -11.597 17.434 1.047 1.00 14.60 1 . N ? ATOM 189 CA CA . GLU GLU GLU A A 27 27 . -12.005 18.246 2.182 1.00 14.27 1 . C ? ATOM 190 CB CB . GLU GLU GLU A A 27 27 . -11.225 17.813 3.429 1.00 17.01 1 . C ? ATOM 191 CG CG . GLU GLU GLU A A 27 27 . -11.559 18.610 4.667 1.00 15.28 1 . C ? ATOM 192 CD CD . GLU GLU GLU A A 27 27 . -10.739 18.178 5.904 1.00 18.91 1 . C ? ATOM 193 OE1 OE1 . GLU GLU GLU A A 27 27 . -9.496 18.099 5.825 1.00 20.33 1 . O ? ATOM 194 OE2 OE2 . GLU GLU GLU A A 27 27 . -11.341 17.897 6.952 1.00 23.78 1 . O ? ATOM 195 C C . GLU GLU GLU A A 27 27 . -11.798 19.730 1.907 1.00 13.76 1 . C ? ATOM 196 O O . GLU GLU GLU A A 27 27 . -12.672 20.552 2.199 1.00 17.42 1 . O ? ATOM 197 N N . LYS LYS LYS A A 28 28 . -10.639 20.096 1.359 1.00 14.94 1 . N ? ATOM 198 CA CA . LYS LYS LYS A A 28 28 . -10.380 21.510 1.125 1.00 20.06 1 . C ? ATOM 199 C C . LYS LYS LYS A A 28 28 . -11.357 22.077 0.102 1.00 19.89 1 . C ? ATOM 200 O O . LYS LYS LYS A A 28 28 . -11.909 23.169 0.294 1.00 22.24 1 . O ? ATOM 201 CB CB . LYS LYS LYS A A 28 28 . -8.938 21.713 0.665 1.00 21.63 1 . C ? ATOM 202 CG CG . LYS LYS LYS A A 28 28 . -8.505 23.175 0.657 1.00 25.81 1 . C ? ATOM 203 CD CD . LYS LYS LYS A A 28 28 . -8.220 23.716 2.043 1.00 31.38 1 . C ? ATOM 204 CE CE . LYS LYS LYS A A 28 28 . -7.872 25.205 2.008 1.00 29.49 1 . C ? ATOM 205 NZ NZ . LYS LYS LYS A A 28 28 . -7.715 25.784 3.376 1.00 36.26 1 . N ? ATOM 206 N N . VAL VAL VAL A A 29 29 . -11.592 21.339 -0.982 1.00 17.99 1 . N ? ATOM 207 CA CA . VAL VAL VAL A A 29 29 . -12.555 21.784 -1.989 1.00 21.84 1 . C ? ATOM 208 CB CB . VAL VAL VAL A A 29 29 . -12.567 20.817 -3.188 1.00 22.08 1 . C ? ATOM 209 CG1 CG1 . VAL VAL VAL A A 29 29 . -13.688 21.178 -4.129 1.00 23.97 1 . C ? ATOM 210 CG2 CG2 . VAL VAL VAL A A 29 29 . -11.230 20.848 -3.923 1.00 21.87 1 . C ? ATOM 211 C C . VAL VAL VAL A A 29 29 . -13.937 21.928 -1.367 1.00 20.29 1 . C ? ATOM 212 O O . VAL VAL VAL A A 29 29 . -14.634 22.930 -1.589 1.00 19.87 1 . O ? ATOM 213 N N . PHE PHE PHE A A 30 30 . -14.332 20.952 -0.531 1.00 19.65 1 . N ? ATOM 214 CA CA . PHE PHE PHE A A 30 30 . -15.638 21.007 0.121 1.00 20.13 1 . C ? ATOM 215 CB CB . PHE PHE PHE A A 30 30 . -15.943 19.671 0.809 1.00 17.88 1 . C ? ATOM 216 CG CG . PHE PHE PHE A A 30 30 . -16.339 18.561 -0.130 1.00 18.15 1 . C ? ATOM 217 CD2 CD2 . PHE PHE PHE A A 30 30 . -16.123 17.235 0.229 1.00 13.05 1 . C ? ATOM 218 CE2 CE2 . PHE PHE PHE A A 30 30 . -16.480 16.199 -0.599 1.00 12.95 1 . C ? ATOM 219 CZ CZ . PHE PHE PHE A A 30 30 . -17.068 16.466 -1.827 1.00 16.01 1 . C ? ATOM 220 CE1 CE1 . PHE PHE PHE A A 30 30 . -17.294 17.779 -2.206 1.00 19.68 1 . C ? ATOM 221 CD1 CD1 . PHE PHE PHE A A 30 30 . -16.939 18.825 -1.363 1.00 16.01 1 . C ? ATOM 222 C C . PHE PHE PHE A A 30 30 . -15.729 22.151 1.130 1.00 20.70 1 . C ? ATOM 223 O O . PHE PHE PHE A A 30 30 . -16.805 22.743 1.298 1.00 19.64 1 . O ? ATOM 224 N N . LYS LYS LYS A A 31 31 . -14.626 22.477 1.812 1.00 18.41 1 . N ? ATOM 225 CA CA . LYS LYS LYS A A 31 31 . -14.635 23.606 2.736 1.00 20.55 1 . C ? ATOM 226 C C . LYS LYS LYS A A 31 31 . -14.967 24.903 2.013 1.00 21.88 1 . C ? ATOM 227 O O . LYS LYS LYS A A 31 31 . -15.728 25.734 2.519 1.00 26.21 1 . O ? ATOM 228 CB CB . LYS LYS LYS A A 31 31 . -13.280 23.720 3.439 1.00 22.37 1 . C ? ATOM 229 CG CG . LYS LYS LYS A A 31 31 . -13.130 24.973 4.297 1.00 29.08 1 . C ? ATOM 230 CD CD . LYS LYS LYS A A 31 31 . -14.108 24.974 5.459 1.00 37.24 1 . C ? ATOM 231 CE CE . LYS LYS LYS A A 31 31 . -13.712 25.995 6.525 1.00 36.89 1 . C ? ATOM 232 NZ NZ . LYS LYS LYS A A 31 31 . -14.758 26.133 7.581 1.00 40.55 1 . N ? ATOM 233 N N . GLN GLN GLN A A 32 32 . -14.424 25.076 0.813 1.00 22.34 1 . N ? ATOM 234 CA CA . GLN GLN GLN A A 32 32 . -14.648 26.314 0.083 1.00 24.98 1 . C ? ATOM 235 C C . GLN GLN GLN A A 32 32 . -16.057 26.342 -0.505 1.00 27.55 1 . C ? ATOM 236 O O . GLN GLN GLN A A 32 32 . -16.708 27.393 -0.518 1.00 30.62 1 . O ? ATOM 237 CB CB . GLN GLN GLN A A 32 32 . -13.549 26.455 -0.971 1.00 25.93 1 . C ? ATOM 238 CG CG . GLN GLN GLN A A 32 32 . -13.510 27.769 -1.717 1.00 40.46 1 . C ? ATOM 239 CD CD . GLN GLN GLN A A 32 32 . -14.254 27.696 -3.020 1.00 40.75 1 . C ? ATOM 240 OE1 OE1 . GLN GLN GLN A A 32 32 . -14.094 26.745 -3.777 1.00 47.39 1 . O ? ATOM 241 NE2 NE2 . GLN GLN GLN A A 32 32 . -15.042 28.714 -3.311 1.00 44.09 1 . N ? ATOM 242 N N . TYR TYR TYR A A 33 33 . -16.569 25.183 -0.938 1.00 27.27 1 . N ? ATOM 243 CA CA . TYR TYR TYR A A 33 33 . -17.981 25.079 -1.315 1.00 25.71 1 . C ? ATOM 244 CB CB . TYR TYR TYR A A 33 33 . -18.302 23.647 -1.766 1.00 20.12 1 . C ? ATOM 245 CG CG . TYR TYR TYR A A 33 33 . -19.784 23.361 -2.002 1.00 23.27 1 . C ? ATOM 246 CD1 CD1 . TYR TYR TYR A A 33 33 . -20.369 23.591 -3.242 1.00 26.79 1 . C ? ATOM 247 CE1 CE1 . TYR TYR TYR A A 33 33 . -21.714 23.331 -3.463 1.00 22.91 1 . C ? ATOM 248 CZ CZ . TYR TYR TYR A A 33 33 . -22.494 22.834 -2.442 1.00 22.60 1 . C ? ATOM 249 OH OH . TYR TYR TYR A A 33 33 . -23.829 22.569 -2.655 1.00 25.95 1 . O ? ATOM 250 CE2 CE2 . TYR TYR TYR A A 33 33 . -21.942 22.598 -1.197 1.00 26.08 1 . C ? ATOM 251 CD2 CD2 . TYR TYR TYR A A 33 33 . -20.590 22.858 -0.985 1.00 25.96 1 . C ? ATOM 252 C C . TYR TYR TYR A A 33 33 . -18.895 25.503 -0.168 1.00 26.97 1 . C ? ATOM 253 O O . TYR TYR TYR A A 33 33 . -19.852 26.260 -0.369 1.00 27.87 1 . O ? ATOM 254 N N . ALA ALA ALA A A 34 34 . -18.614 25.025 1.052 1.00 23.97 1 . N ? ATOM 255 CA CA . ALA ALA ALA A A 34 34 . -19.473 25.337 2.190 1.00 28.03 1 . C ? ATOM 256 CB CB . ALA ALA ALA A A 34 34 . -19.028 24.539 3.414 1.00 21.89 1 . C ? ATOM 257 C C . ALA ALA ALA A A 34 34 . -19.473 26.830 2.497 1.00 31.05 1 . C ? ATOM 258 O O . ALA ALA ALA A A 34 34 . -20.532 27.441 2.667 1.00 29.26 1 . O ? ATOM 259 N N . ASN ASN ASN A A 35 35 . -18.293 27.441 2.574 1.00 30.28 1 . N ? ATOM 260 CA CA . ASN ASN ASN A A 35 35 . -18.271 28.845 2.969 1.00 33.83 1 . C ? ATOM 261 C C . ASN ASN ASN A A 35 35 . -18.732 29.769 1.846 1.00 33.79 1 . C ? ATOM 262 O O . ASN ASN ASN A A 35 35 . -19.228 30.866 2.127 1.00 37.24 1 . O ? ATOM 263 CB CB . ASN ASN ASN A A 35 35 . -16.879 29.235 3.465 1.00 39.01 1 . C ? ATOM 264 CG CG . ASN ASN ASN A A 35 35 . -16.327 28.246 4.475 1.00 37.20 1 . C ? ATOM 265 OD1 OD1 . ASN ASN ASN A A 35 35 . -15.145 27.909 4.441 1.00 44.23 1 . O ? ATOM 266 ND2 ND2 . ASN ASN ASN A A 35 35 . -17.186 27.761 5.370 1.00 44.90 1 . N ? ATOM 267 N N . ASP ASP ASP A A 36 36 . -18.600 29.348 0.584 1.00 29.71 1 . N ? ATOM 268 CA CA . ASP ASP ASP A A 36 36 . -19.190 30.110 -0.515 1.00 35.47 1 . C ? ATOM 269 C C . ASP ASP ASP A A 36 36 . -20.699 30.216 -0.394 1.00 40.24 1 . C ? ATOM 270 O O . ASP ASP ASP A A 36 36 . -21.290 31.151 -0.943 1.00 37.81 1 . O ? ATOM 271 CB CB . ASP ASP ASP A A 36 36 . -18.858 29.480 -1.863 1.00 36.15 1 . C ? ATOM 272 CG CG . ASP ASP ASP A A 36 36 . -17.548 29.970 -2.424 1.00 40.95 1 . C ? ATOM 273 OD1 OD1 . ASP ASP ASP A A 36 36 . -16.821 30.684 -1.705 1.00 43.29 1 . O ? ATOM 274 OD2 OD2 . ASP ASP ASP A A 36 36 . -17.247 29.642 -3.591 1.00 48.28 1 . O ? ATOM 275 N N . ASN ASN ASN A A 37 37 . -21.332 29.273 0.300 1.00 33.69 1 . N ? ATOM 276 CA CA . ASN ASN ASN A A 37 37 . -22.772 29.275 0.499 1.00 31.42 1 . C ? ATOM 277 CB CB . ASN ASN ASN A A 37 37 . -23.338 27.911 0.116 1.00 31.18 1 . C ? ATOM 278 CG CG . ASN ASN ASN A A 37 37 . -23.222 27.639 -1.379 1.00 37.29 1 . C ? ATOM 279 OD1 OD1 . ASN ASN ASN A A 37 37 . -23.897 28.278 -2.185 1.00 39.79 1 . O ? ATOM 280 ND2 ND2 . ASN ASN ASN A A 37 37 . -22.366 26.696 -1.754 1.00 36.44 1 . N ? ATOM 281 C C . ASN ASN ASN A A 37 37 . -23.146 29.666 1.923 1.00 35.75 1 . C ? ATOM 282 O O . ASN ASN ASN A A 37 37 . -24.263 29.391 2.373 1.00 38.41 1 . O ? ATOM 283 N N . GLY GLY GLY A A 38 38 . -22.228 30.312 2.635 1.00 32.63 1 . N ? ATOM 284 CA CA . GLY GLY GLY A A 38 38 . -22.521 30.845 3.950 1.00 35.11 1 . C ? ATOM 285 C C . GLY GLY GLY A A 38 38 . -22.756 29.797 5.007 1.00 33.26 1 . C ? ATOM 286 O O . GLY GLY GLY A A 38 38 . -23.453 30.064 5.991 1.00 39.80 1 . O ? ATOM 287 N N . VAL VAL VAL A A 39 39 . -22.199 28.603 4.828 1.00 36.28 1 . N ? ATOM 288 CA CA . VAL VAL VAL A A 39 39 . -22.328 27.519 5.794 1.00 36.58 1 . C ? ATOM 289 CB CB . VAL VAL VAL A A 39 39 . -22.851 26.230 5.152 1.00 34.69 1 . C ? ATOM 290 CG1 CG1 . VAL VAL VAL A A 39 39 . -23.011 25.156 6.226 1.00 29.54 1 . C ? ATOM 291 CG2 CG2 . VAL VAL VAL A A 39 39 . -24.170 26.493 4.437 1.00 32.25 1 . C ? ATOM 292 C C . VAL VAL VAL A A 39 39 . -20.965 27.297 6.433 1.00 40.25 1 . C ? ATOM 293 O O . VAL VAL VAL A A 39 39 . -20.040 26.782 5.792 1.00 40.57 1 . O ? ATOM 294 N N . ASP ASP ASP A A 40 40 . -20.841 27.712 7.686 1.00 39.64 1 . N ? ATOM 295 CA CA . ASP ASP ASP A A 40 40 . -19.691 27.438 8.533 1.00 43.60 1 . C ? ATOM 296 C C . ASP ASP ASP A A 40 40 . -20.196 26.653 9.734 1.00 37.81 1 . C ? ATOM 297 O O . ASP ASP ASP A A 40 40 . -21.192 27.039 10.358 1.00 38.60 1 . O ? ATOM 298 CB CB . ASP ASP ASP A A 40 40 . -19.012 28.745 8.972 1.00 43.74 1 . C ? ATOM 299 CG CG . ASP ASP ASP A A 40 40 . -17.935 28.535 10.039 1.00 53.96 1 . C ? ATOM 300 OD1 OD1 . ASP ASP ASP A A 40 40 . -17.396 27.406 10.138 1.00 49.89 1 . O ? ATOM 301 OD2 OD2 . ASP ASP ASP A A 40 40 . -17.639 29.510 10.774 1.00 56.18 1 . O ? ATOM 302 N N . GLY GLY GLY A A 41 41 . -19.529 25.552 10.054 1.00 31.44 1 . N ? ATOM 303 CA CA . GLY GLY GLY A A 41 41 . -19.982 24.786 11.193 1.00 28.92 1 . C ? ATOM 304 C C . GLY GLY GLY A A 41 41 . -19.244 23.499 11.483 1.00 28.92 1 . C ? ATOM 305 O O . GLY GLY GLY A A 41 41 . -18.018 23.434 11.377 1.00 27.89 1 . O ? ATOM 306 N N . GLU GLU GLU A A 42 42 . -20.002 22.467 11.847 1.00 18.25 1 . N ? ATOM 307 CA CA . GLU GLU GLU A A 42 42 . -19.462 21.210 12.355 1.00 20.89 1 . C ? ATOM 308 CB CB . GLU GLU GLU A A 42 42 . -20.425 20.621 13.390 1.00 26.19 1 . C ? ATOM 309 CG CG . GLU GLU GLU A A 42 42 . -20.012 19.282 13.987 1.00 23.91 1 . C ? ATOM 310 CD CD . GLU GLU GLU A A 42 42 . -21.065 18.709 14.952 1.00 32.12 1 . C ? ATOM 311 OE1 OE1 . GLU GLU GLU A A 42 42 . -21.019 17.497 15.256 1.00 28.10 1 . O ? ATOM 312 OE2 OE2 . GLU GLU GLU A A 42 42 . -21.944 19.468 15.404 1.00 33.83 1 . O ? ATOM 313 C C . GLU GLU GLU A A 42 42 . -19.247 20.224 11.212 1.00 17.65 1 . C ? ATOM 314 O O . GLU GLU GLU A A 42 42 . -20.163 19.981 10.424 1.00 17.72 1 . O ? ATOM 315 N N . TRP TRP TRP A A 43 43 . -18.046 19.654 11.129 1.00 16.35 1 . N ? ATOM 316 CA CA . TRP TRP TRP A A 43 43 . -17.668 18.756 10.044 1.00 15.26 1 . C ? ATOM 317 CB CB . TRP TRP TRP A A 43 43 . -16.346 19.202 9.410 1.00 14.20 1 . C ? ATOM 318 CG CG . TRP TRP TRP A A 43 43 . -16.477 20.417 8.569 1.00 16.68 1 . C ? ATOM 319 CD1 CD1 . TRP TRP TRP A A 43 43 . -16.492 21.714 8.994 1.00 17.05 1 . C ? ATOM 320 NE1 NE1 . TRP TRP TRP A A 43 43 . -16.633 22.561 7.913 1.00 18.75 1 . N ? ATOM 321 CE2 CE2 . TRP TRP TRP A A 43 43 . -16.700 21.807 6.768 1.00 16.77 1 . C ? ATOM 322 CD2 CD2 . TRP TRP TRP A A 43 43 . -16.608 20.452 7.147 1.00 16.21 1 . C ? ATOM 323 CE3 CE3 . TRP TRP TRP A A 43 43 . -16.653 19.468 6.152 1.00 17.45 1 . C ? ATOM 324 CZ3 CZ3 . TRP TRP TRP A A 43 43 . -16.795 19.869 4.819 1.00 16.23 1 . C ? ATOM 325 CH2 CH2 . TRP TRP TRP A A 43 43 . -16.885 21.227 4.482 1.00 19.71 1 . C ? ATOM 326 CZ2 CZ2 . TRP TRP TRP A A 43 43 . -16.848 22.202 5.438 1.00 16.30 1 . C ? ATOM 327 C C . TRP TRP TRP A A 43 43 . -17.520 17.323 10.542 1.00 14.89 1 . C ? ATOM 328 O O . TRP TRP TRP A A 43 43 . -17.060 17.088 11.662 1.00 15.74 1 . O ? ATOM 329 N N . THR THR THR A A 44 44 . -17.904 16.365 9.702 1.00 12.68 1 . N ? ATOM 330 CA CA . THR THR THR A A 44 44 . -17.635 14.954 9.953 1.00 11.21 1 . C ? ATOM 331 CB CB . THR THR THR A A 44 44 . -18.904 14.171 10.353 1.00 12.68 1 . C ? ATOM 332 OG1 OG1 . THR THR THR A A 44 44 . -19.811 14.139 9.240 1.00 13.37 1 . O ? ATOM 333 CG2 CG2 . THR THR THR A A 44 44 . -19.599 14.795 11.557 1.00 13.13 1 . C ? ATOM 334 C C . THR THR THR A A 44 44 . -17.074 14.337 8.673 1.00 10.34 1 . C ? ATOM 335 O O . THR THR THR A A 44 44 . -17.262 14.864 7.567 1.00 12.77 1 . O ? ATOM 336 N N . TYR TYR TYR A A 45 45 . -16.394 13.199 8.825 1.00 8.85 1 . N ? ATOM 337 CA CA . TYR TYR TYR A A 45 45 . -15.937 12.435 7.660 1.00 10.25 1 . C ? ATOM 338 CB CB . TYR TYR TYR A A 45 45 . -14.491 12.765 7.283 1.00 10.84 1 . C ? ATOM 339 CG CG . TYR TYR TYR A A 45 45 . -14.002 11.932 6.120 1.00 11.77 1 . C ? ATOM 340 CD1 CD1 . TYR TYR TYR A A 45 45 . -14.640 11.997 4.894 1.00 11.81 1 . C ? ATOM 341 CE1 CE1 . TYR TYR TYR A A 45 45 . -14.221 11.226 3.821 1.00 16.68 1 . C ? ATOM 342 CZ CZ . TYR TYR TYR A A 45 45 . -13.147 10.365 3.979 1.00 19.17 1 . C ? ATOM 343 OH OH . TYR TYR TYR A A 45 45 . -12.739 9.619 2.900 1.00 18.60 1 . O ? ATOM 344 CE2 CE2 . TYR TYR TYR A A 45 45 . -12.486 10.282 5.189 1.00 15.27 1 . C ? ATOM 345 CD2 CD2 . TYR TYR TYR A A 45 45 . -12.924 11.064 6.261 1.00 12.45 1 . C ? ATOM 346 C C . TYR TYR TYR A A 45 45 . -16.054 10.945 7.944 1.00 12.40 1 . C ? ATOM 347 O O . TYR TYR TYR A A 45 45 . -15.672 10.481 9.022 1.00 12.55 1 . O ? ATOM 348 N N . ASP ASP ASP A A 46 46 . -16.589 10.206 6.976 1.00 10.61 1 . N ? ATOM 349 CA CA . ASP ASP ASP A A 46 46 . -16.740 8.749 7.039 1.00 14.20 1 . C ? ATOM 350 CB CB . ASP ASP ASP A A 46 46 . -18.212 8.355 6.878 1.00 13.50 1 . C ? ATOM 351 CG CG . ASP ASP ASP A A 46 46 . -18.411 6.859 6.787 1.00 15.72 1 . C ? ATOM 352 OD1 OD1 . ASP ASP ASP A A 46 46 . -17.470 6.112 7.110 1.00 18.19 1 . O ? ATOM 353 OD2 OD2 . ASP ASP ASP A A 46 46 . -19.526 6.433 6.435 1.00 17.90 1 . O ? ATOM 354 C C . ASP ASP ASP A A 46 46 . -15.898 8.141 5.927 1.00 17.41 1 . C ? ATOM 355 O O . ASP ASP ASP A A 46 46 . -16.309 8.160 4.764 1.00 15.60 1 . O ? ATOM 356 N N . ASP ASP ASP A A 47 47 . -14.738 7.562 6.264 1.00 16.81 1 . N ? ATOM 357 CA CA . ASP ASP ASP A A 47 47 . -13.893 7.048 5.186 1.00 19.83 1 . C ? ATOM 358 CB CB . ASP ASP ASP A A 47 47 . -12.487 6.734 5.701 1.00 23.02 1 . C ? ATOM 359 CG CG . ASP ASP ASP A A 47 47 . -11.468 6.576 4.579 1.00 25.06 1 . C ? ATOM 360 OD1 OD1 . ASP ASP ASP A A 47 47 . -11.463 7.392 3.632 1.00 29.11 1 . O ? ATOM 361 OD2 OD2 . ASP ASP ASP A A 47 47 . -10.667 5.621 4.641 1.00 39.66 1 . O ? ATOM 362 C C . ASP ASP ASP A A 47 47 . -14.483 5.807 4.527 1.00 20.90 1 . C ? ATOM 363 O O . ASP ASP ASP A A 47 47 . -14.121 5.503 3.382 1.00 20.24 1 . O ? ATOM 364 N N . ALA ALA ALA A A 48 48 . -15.376 5.093 5.219 1.00 18.32 1 . N ? ATOM 365 CA CA . ALA ALA ALA A A 48 48 . -15.982 3.891 4.653 1.00 19.24 1 . C ? ATOM 366 CB CB . ALA ALA ALA A A 48 48 . -16.786 3.147 5.710 1.00 18.56 1 . C ? ATOM 367 C C . ALA ALA ALA A A 48 48 . -16.887 4.210 3.471 1.00 20.32 1 . C ? ATOM 368 O O . ALA ALA ALA A A 48 48 . -17.052 3.367 2.582 1.00 21.92 1 . O ? ATOM 369 N N . THR THR THR A A 49 49 . -17.499 5.400 3.452 1.00 19.14 1 . N ? ATOM 370 CA CA . THR THR THR A A 49 49 . -18.345 5.821 2.341 1.00 18.11 1 . C ? ATOM 371 CB CB . THR THR THR A A 49 49 . -19.792 6.050 2.807 1.00 19.13 1 . C ? ATOM 372 OG1 OG1 . THR THR THR A A 49 49 . -19.836 7.103 3.782 1.00 17.11 1 . O ? ATOM 373 CG2 CG2 . THR THR THR A A 49 49 . -20.367 4.769 3.415 1.00 20.46 1 . C ? ATOM 374 C C . THR THR THR A A 49 49 . -17.832 7.073 1.637 1.00 17.32 1 . C ? ATOM 375 O O . THR THR THR A A 49 49 . -18.536 7.610 0.779 1.00 18.64 1 . O ? ATOM 376 N N . LYS LYS LYS A A 50 50 . -16.628 7.544 1.968 1.00 17.13 1 . N ? ATOM 377 CA CA . LYS LYS LYS A A 50 50 . -16.053 8.759 1.381 1.00 15.42 1 . C ? ATOM 378 CB CB . LYS LYS LYS A A 50 50 . -15.597 8.511 -0.064 1.00 16.96 1 . C ? ATOM 379 CG CG . LYS LYS LYS A A 50 50 . -14.675 7.323 -0.190 1.00 18.36 1 . C ? ATOM 380 CD CD . LYS LYS LYS A A 50 50 . -13.387 7.522 0.548 1.00 21.57 1 . C ? ATOM 381 CE CE . LYS LYS LYS A A 50 50 . -12.465 6.313 0.344 1.00 33.99 1 . C ? ATOM 382 NZ NZ . LYS LYS LYS A A 50 50 . -12.253 6.048 -1.108 1.00 40.03 1 . N ? ATOM 383 C C . LYS LYS LYS A A 50 50 . -17.040 9.924 1.445 1.00 15.05 1 . C ? ATOM 384 O O . LYS LYS LYS A A 50 50 . -17.245 10.654 0.473 1.00 15.44 1 . O ? ATOM 385 N N . THR THR THR A A 51 51 . -17.666 10.090 2.605 1.00 14.12 1 . N ? ATOM 386 CA CA . THR THR THR A A 51 51 . -18.727 11.076 2.772 1.00 15.24 1 . C ? ATOM 387 CB CB . THR THR THR A A 51 51 . -20.057 10.386 3.070 1.00 16.10 1 . C ? ATOM 388 OG1 OG1 . THR THR THR A A 51 51 . -20.451 9.616 1.925 1.00 16.20 1 . O ? ATOM 389 CG2 CG2 . THR THR THR A A 51 51 . -21.135 11.431 3.378 1.00 15.06 1 . C ? ATOM 390 C C . THR THR THR A A 51 51 . -18.391 12.056 3.887 1.00 11.30 1 . C ? ATOM 391 O O . THR THR THR A A 51 51 . -18.219 11.652 5.043 1.00 11.62 1 . O ? ATOM 392 N N . PHE PHE PHE A A 52 52 . -18.309 13.338 3.533 1.00 12.89 1 . N ? ATOM 393 CA CA . PHE PHE PHE A A 52 52 . -18.248 14.430 4.491 1.00 11.87 1 . C ? ATOM 394 CB CB . PHE PHE PHE A A 52 52 . -17.414 15.594 3.956 1.00 14.04 1 . C ? ATOM 395 CG CG . PHE PHE PHE A A 52 52 . -15.971 15.270 3.728 1.00 12.66 1 . C ? ATOM 396 CD1 CD1 . PHE PHE PHE A A 52 52 . -15.547 14.679 2.541 1.00 15.15 1 . C ? ATOM 397 CE1 CE1 . PHE PHE PHE A A 52 52 . -14.206 14.396 2.327 1.00 11.60 1 . C ? ATOM 398 CZ CZ . PHE PHE PHE A A 52 52 . -13.276 14.721 3.306 1.00 17.49 1 . C ? ATOM 399 CE2 CE2 . PHE PHE PHE A A 52 52 . -13.692 15.315 4.487 1.00 12.29 1 . C ? ATOM 400 CD2 CD2 . PHE PHE PHE A A 52 52 . -15.027 15.597 4.692 1.00 13.29 1 . C ? ATOM 401 C C . PHE PHE PHE A A 52 52 . -19.648 14.950 4.777 1.00 12.22 1 . C ? ATOM 402 O O . PHE PHE PHE A A 52 52 . -20.530 14.900 3.916 1.00 11.09 1 . O ? ATOM 403 N N . THR THR THR A A 53 53 . -19.846 15.468 5.990 1.00 12.97 1 . N ? ATOM 404 CA CA . THR THR THR A A 53 53 . -20.989 16.341 6.247 1.00 12.05 1 . C ? ATOM 405 CB CB . THR THR THR A A 53 53 . -22.061 15.692 7.133 1.00 12.27 1 . C ? ATOM 406 OG1 OG1 . THR THR THR A A 53 53 . -21.652 15.715 8.515 1.00 15.03 1 . O ? ATOM 407 CG2 CG2 . THR THR THR A A 53 53 . -22.333 14.270 6.696 1.00 12.84 1 . C ? ATOM 408 C C . THR THR THR A A 53 53 . -20.506 17.636 6.886 1.00 12.33 1 . C ? ATOM 409 O O . THR THR THR A A 53 53 . -19.502 17.655 7.604 1.00 12.57 1 . O ? ATOM 410 N N . VAL VAL VAL A A 54 54 . -21.205 18.727 6.589 1.00 14.81 1 . N ? ATOM 411 CA CA . VAL VAL VAL A A 54 54 . -20.989 19.999 7.273 1.00 11.67 1 . C ? ATOM 412 CB CB . VAL VAL VAL A A 54 54 . -20.232 21.024 6.406 1.00 15.09 1 . C ? ATOM 413 CG1 CG1 . VAL VAL VAL A A 54 54 . -20.938 21.268 5.054 1.00 17.08 1 . C ? ATOM 414 CG2 CG2 . VAL VAL VAL A A 54 54 . -20.040 22.322 7.152 1.00 16.91 1 . C ? ATOM 415 C C . VAL VAL VAL A A 54 54 . -22.345 20.533 7.700 1.00 14.80 1 . C ? ATOM 416 O O . VAL VAL VAL A A 54 54 . -23.292 20.555 6.907 1.00 14.44 1 . O ? ATOM 417 N N . THR THR THR A A 55 55 . -22.446 20.951 8.957 1.00 14.70 1 . N ? ATOM 418 CA CA . THR THR THR A A 55 55 . -23.731 21.351 9.509 1.00 14.31 1 . C ? ATOM 419 CB CB . THR THR THR A A 55 55 . -24.234 20.305 10.504 1.00 17.31 1 . C ? ATOM 420 OG1 OG1 . THR THR THR A A 55 55 . -24.438 19.065 9.812 1.00 18.25 1 . O ? ATOM 421 CG2 CG2 . THR THR THR A A 55 55 . -25.552 20.737 11.129 1.00 19.67 1 . C ? ATOM 422 C C . THR THR THR A A 55 55 . -23.582 22.707 10.174 1.00 19.20 1 . C ? ATOM 423 O O . THR THR THR A A 55 55 . -22.689 22.897 10.999 1.00 18.55 1 . O ? ATOM 424 N N . GLU GLU GLU A A 56 56 . -24.446 23.641 9.802 1.00 18.97 1 . N ? ATOM 425 CA CA . GLU GLU GLU A A 56 56 . -24.419 24.978 10.376 1.00 23.82 1 . C ? ATOM 426 CB CB . GLU GLU GLU A A 56 56 . -25.561 25.814 9.797 1.00 27.26 1 . C ? ATOM 427 CG CG . GLU GLU GLU A A 56 56 . -25.559 27.255 10.251 1.00 33.57 1 . C ? ATOM 428 CD CD . GLU GLU GLU A A 56 56 . -24.495 28.070 9.554 1.00 35.91 1 . C ? ATOM 429 OE1 OE1 . GLU GLU GLU A A 56 56 . -24.371 27.951 8.314 1.00 42.58 1 . O ? ATOM 430 OE2 OE2 . GLU GLU GLU A A 56 56 . -23.786 28.831 10.243 1.00 43.34 1 . O ? ATOM 431 C C . GLU GLU GLU A A 56 56 . -24.518 24.910 11.902 1.00 23.34 1 . C ? ATOM 432 O O . GLU GLU GLU A A 56 56 . -25.279 24.109 12.446 1.00 20.11 1 . O ? ATOM 433 OXT OXT . GLU GLU GLU A A 56 56 . -23.825 25.630 12.635 1.00 28.25 1 . O ? HETATM 434 O O . HOH HOH HOH W . 1 1 . -21.843 17.848 10.199 1.00 16.86 1 . O ? HETATM 435 O O . HOH HOH HOH W . 2 2 . -19.379 12.026 7.667 1.00 14.25 1 . O ? HETATM 436 O O . HOH HOH HOH W . 3 3 . -17.771 14.839 -8.930 1.00 20.38 1 . O ? HETATM 437 O O . HOH HOH HOH W . 5 5 . -7.625 9.778 1.237 1.00 27.44 1 . O ? HETATM 438 O O . HOH HOH HOH W . 6 6 . -27.699 25.233 13.494 1.00 20.37 1 . O ? HETATM 439 O O . HOH HOH HOH W . 7 7 . -20.324 3.929 7.092 1.00 22.63 1 . O ? HETATM 440 O O . HOH HOH HOH W . 8 8 . -16.799 25.589 8.375 1.00 32.98 1 . O ? HETATM 441 O O . HOH HOH HOH W . 9 9 . -16.781 5.979 9.926 1.00 33.01 1 . O ? HETATM 442 O O . HOH HOH HOH W . 10 10 . -26.606 17.830 9.461 1.00 25.94 1 . O ? HETATM 443 O O . HOH HOH HOH W . 11 11 . -15.854 20.298 12.889 1.00 26.57 1 . O ? HETATM 444 O O . HOH HOH HOH W . 12 12 . -32.118 28.081 7.864 1.00 20.53 1 . O ? HETATM 445 O O . HOH HOH HOH W . 13 13 . -14.511 17.010 18.502 1.00 38.78 1 . O ? HETATM 446 O O . HOH HOH HOH W . 14 14 . -17.629 11.836 -12.932 1.00 37.26 1 . O ? HETATM 447 O O . HOH HOH HOH W . 15 15 . -26.895 31.725 2.989 1.00 43.29 1 . O ? HETATM 448 O O . HOH HOH HOH W . 16 16 . -18.807 8.977 -2.077 1.00 29.29 1 . O ? HETATM 449 O O . HOH HOH HOH W . 17 17 . -7.231 14.916 -6.810 1.00 25.08 1 . O ? HETATM 450 O O . HOH HOH HOH W . 18 18 . -2.151 14.536 -6.548 1.00 42.99 1 . O ? HETATM 451 O O . HOH HOH HOH W . 19 19 . -26.365 29.798 0.000 1.00 32.85 1 . O ? # _atom_sites.entry_id UNNAMED _atom_sites.fract_transf_matrix[1][1] 0.022952 _atom_sites.fract_transf_matrix[1][2] 0.013251 _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] 0.026503 _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] 0.020765 _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 43.569 _cell.length_b 43.569 _cell.length_c 48.158 _cell.angle_alpha 90.000 _cell.angle_beta 90.000 _cell.angle_gamma 120.000 _cell.entry_id UNNAMED # _data_extraction.extraction_date 'Fri Nov 8 08:26:49 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 18:45:30 IST +0530 (1574169330.26 s) REMARK PHENIX refinement REMARK REMARK ****************** INPUT FILES AND LABELS ****************************** REMARK Reflections: REMARK file name : /backup/Puja/JC/JC2/GB1_VSrepeat/PDB submit/VSXDS_ASCI REMARK labels : ['IMEAN_XDSdataset,SIGIMEAN_XDSdataset'] REMARK R-free flags: REMARK file name : /backup/Puja/JC/JC2/GB1_VSrepeat/PDB submit/VSXDS_ASCI REMARK label : FreeR_flag REMARK test_flag_value: 0 REMARK Model file name(s): REMARK /backup/Puja/JC/JC2/GB1_VSrepeat/Final/phenix_refinement_refine_14-coot REMARK REMARK ******************** REFINEMENT SUMMARY: QUICK FACTS ******************* REMARK Start: r_work = 0.2220 r_free = 0.2378 bonds = 0.010 angles = 1.525 REMARK Final: r_work = 0.2190 r_free = 0.2427 bonds = 0.007 angles = 0.856 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 : 0.3337 0.3443 0.010 1.53 9.0 59.0 22.3 18 0.000 REMARK 1_bss: 0.2220 0.2378 0.010 1.53 9.0 58.9 22.3 18 0.000 REMARK 1 ttarget: 0.2220 0.2378 0.010 1.53 9.0 58.9 22.3 18 0.000 REMARK 1_nqh: 0.2220 0.2378 0.010 1.53 9.0 58.9 22.3 18 0.000 REMARK 1_weight: 0.2220 0.2378 0.010 1.53 9.0 58.9 22.3 18 0.000 REMARK 1_xyzrec: 0.2233 0.2371 0.006 0.77 9.0 58.9 22.3 18 0.065 REMARK 1_adp: 0.2257 0.2426 0.006 0.77 10.7 55.6 22.8 18 0.065 REMARK 2_bss: 0.2253 0.2454 0.006 0.77 9.5 54.4 21.6 18 0.065 REMARK 2 ttarget: 0.2253 0.2454 0.006 0.77 9.5 54.4 21.6 18 0.065 REMARK 2 datecdl: 0.2253 0.2454 0.006 0.77 9.5 54.4 21.6 18 0.065 REMARK 2_nqh: 0.2253 0.2454 0.006 0.77 9.5 54.4 21.6 18 0.065 REMARK 2 realsrl: 0.2267 0.2490 0.008 0.84 9.5 54.4 21.6 18 0.074 REMARK 2_weight: 0.2267 0.2490 0.008 0.84 9.5 54.4 21.6 18 0.074 REMARK 2_xyzrec: 0.2255 0.2479 0.007 0.83 9.5 54.4 21.6 18 0.092 REMARK 2 ealsrl2: 0.2255 0.2479 0.007 0.83 9.5 54.4 21.6 18 0.092 REMARK 2_adp: 0.2249 0.2466 0.007 0.83 10.0 54.8 22.5 18 0.092 REMARK 3_bss: 0.2247 0.2450 0.007 0.83 9.8 54.6 22.3 18 0.092 REMARK 3 ttarget: 0.2247 0.2450 0.007 0.83 9.8 54.6 22.3 18 0.092 REMARK 3 datecdl: 0.2247 0.2450 0.007 0.84 9.8 54.6 22.3 18 0.092 REMARK 3_nqh: 0.2247 0.2465 0.007 0.84 9.8 54.6 22.3 18 0.094 REMARK 3 realsrl: 0.2247 0.2446 0.012 0.96 9.8 54.6 22.3 18 0.092 REMARK 3_weight: 0.2247 0.2446 0.012 0.96 9.8 54.6 22.3 18 0.092 REMARK 3_xyzrec: 0.2230 0.2451 0.006 0.85 9.8 54.6 22.3 18 0.049 REMARK 3 ealsrl2: 0.2230 0.2451 0.006 0.85 9.8 54.6 22.3 18 0.049 REMARK 3_adp: 0.2195 0.2389 0.006 0.85 9.1 56.3 22.5 18 0.049 REMARK 4_bss: 0.2199 0.2409 0.006 0.85 8.9 56.1 22.3 18 0.049 REMARK 4 ttarget: 0.2199 0.2409 0.006 0.85 8.9 56.1 22.3 18 0.049 REMARK 4 datecdl: 0.2199 0.2409 0.006 0.85 8.9 56.1 22.3 18 0.049 REMARK 4_nqh: 0.2199 0.2409 0.006 0.85 8.9 56.1 22.3 18 0.049 REMARK 4 realsrl: 0.2211 0.2458 0.010 0.89 8.9 56.1 22.3 18 0.055 REMARK 4_weight: 0.2211 0.2458 0.010 0.89 8.9 56.1 22.3 18 0.055 REMARK 4_xyzrec: 0.2204 0.2430 0.007 0.86 8.9 56.1 22.3 18 0.043 REMARK 4 ealsrl2: 0.2204 0.2430 0.007 0.86 8.9 56.1 22.3 18 0.043 REMARK 4_adp: 0.2203 0.2425 0.007 0.86 8.8 56.2 22.4 18 0.043 REMARK end: 0.2190 0.2427 0.007 0.86 8.8 56.2 22.4 18 0.043 REMARK ------------------------------------------------------------------------ REMARK MODEL CONTENT. REMARK ELEMENT ATOM RECORD COUNT OCCUPANCY SUM REMARK C 270 270.00 REMARK O 115 115.00 REMARK N 66 66.00 REMARK TOTAL 451 451.00 REMARK ----------------------------------------------------------------------- REMARK r_free_flags.md5.hexdigest d55414339cb3a67429a2dc5812488752 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) : 1.730 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.298 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.34 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.40 REMARK 3 NUMBER OF REFLECTIONS : 5773 REMARK 3 NUMBER OF REFLECTIONS (NON-ANOMALOUS) : 5773 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.2202 REMARK 3 R VALUE (WORKING SET) : 0.2190 REMARK 3 FREE R VALUE : 0.2427 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.09 REMARK 3 FREE R VALUE TEST SET COUNT : 236 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 20.2994 - 2.1796 1.00 2821 128 0.2153 0.2261 0.92 REMARK 3 2 2.1796 - 1.7303 0.99 2716 108 0.2300 0.2999 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) : 0.12 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.84 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 0.039 439 REMARK 3 ANGLE : 0.856 6.056 598 REMARK 3 CHIRALITY : 0.050 0.179 71 REMARK 3 PLANARITY : 0.004 0.014 77 REMARK 3 DIHEDRAL : 14.442 162.705 253 REMARK 3 MIN NONBONDED DISTANCE : 2.243 REMARK 3 REMARK 3 MOLPROBITY STATISTICS. REMARK 3 ALL-ATOM CLASHSCORE : 5.95 REMARK 3 RAMACHANDRAN PLOT: REMARK 3 OUTLIERS : 1.85 % REMARK 3 ALLOWED : 0.00 % REMARK 3 FAVORED : 98.15 % REMARK 3 ROTAMER OUTLIERS : 0.00 % REMARK 3 CBETA DEVIATIONS : 1 REMARK 3 REMARK 3 ATOMIC DISPLACEMENT PARAMETERS. REMARK 3 WILSON B : 19.23 REMARK 3 RMS(B_ISO_OR_EQUIVALENT_BONDED) : 3.48 REMARK 3 ATOMS NUMBER OF ATOMS REMARK 3 ISO. ANISO. REMARK 3 ALL : 451 0 REMARK 3 ALL (NO H) : 451 0 REMARK 3 SOLVENT : 18 0 REMARK 3 NON-SOLVENT : 433 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)SLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE' _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 0.230 _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 1.7300 _refine.ls_d_res_low 20.2980 _refine.pdbx_ls_sigma_F 1.340 _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.ls_percent_reflns_obs 99.4000 _refine.ls_number_reflns_obs 5773 _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 0.2202 _refine.ls_R_factor_R_work 0.2190 _refine.ls_wR_factor_R_work ? _refine.ls_R_factor_R_free 0.2427 _refine.ls_wR_factor_R_free ? _refine.ls_percent_reflns_R_free 4.0900 _refine.ls_number_reflns_R_free 236 _refine.ls_number_reflns_R_work 5537 _refine.ls_R_factor_R_free_error ? _refine.B_iso_mean 22.4269 _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 0.1200 _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 56.180 _refine.B_iso_min 8.850 _refine.pdbx_overall_phase_error 19.8400 _refine.occupancy_max ? _refine.occupancy_min ? # _refine_hist.cycle_id final _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.d_res_high 1.73 _refine_hist.d_res_low 20.30 _refine_hist.pdbx_number_atoms_ligand 0 _refine_hist.number_atoms_solvent 18 _refine_hist.number_atoms_total 451 _refine_hist.pdbx_number_residues_total 56 _refine_hist.pdbx_B_iso_mean_solvent 28.36 # 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 439 0.007 ? ? ? 'X-RAY DIFFRACTION' f_angle_d 598 0.856 ? ? ? 'X-RAY DIFFRACTION' f_chiral_restr 71 0.050 ? ? ? 'X-RAY DIFFRACTION' f_plane_restr 77 0.004 ? ? ? 'X-RAY DIFFRACTION' f_dihedral_angle_d 253 14.442 ? ? ? # 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 1.7303 2.1796 2 99.0000 2716 ? 0.2300 0.2999 ? 108 0.0000 2824 ? 'X-RAY DIFFRACTION' 2.1796 20.2994 2 100.0000 2821 ? 0.2153 0.2261 ? 128 0.0000 2949 ? '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 37.730 _reflns.d_resolution_high 1.730 _reflns.number_obs 5814 _reflns.number_all ? _reflns.percent_possible_obs 99.700 _reflns.pdbx_Rmerge_I_obs 0.045 _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_sigmaI 39.500 _reflns.B_iso_Wilson_estimate 19.230 _reflns.pdbx_redundancy 16.100 _reflns.pdbx_Rrim_I_all 0.046 _reflns.pdbx_Rpim_I_all 0.011 _reflns.pdbx_CC_half 1.000 _reflns.pdbx_netI_over_av_sigmaI ? _reflns.pdbx_number_measured_all 93326 _reflns.pdbx_scaling_rejects 3 _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 1.730 1.760 ? 3221 296 ? 0.333 ? ? ? 10.900 ? 5.500 ? ? ? ? ? ? 95.100 0.350 0.103 0.976 ? 1 2 8.990 37.730 ? 648 57 ? 0.028 ? ? ? 11.400 ? 67.100 ? ? ? ? ? ? 99.600 0.030 0.008 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 _symmetry.Int_Tables_number 154 #