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 . 31.266 -4.982 -14.421 1.00 15.17 1 . N ? ATOM 2 CA CA . ASP ASP ASP A A 1 1 . 31.209 -6.365 -13.942 1.00 12.36 1 . C ? ATOM 3 C C . ASP ASP ASP A A 1 1 . 29.767 -6.851 -13.759 1.00 10.70 1 . C ? ATOM 4 O O . ASP ASP ASP A A 1 1 . 28.842 -6.050 -13.667 1.00 7.97 1 . O ? ATOM 5 CB CB . ASP ASP ASP A A 1 1 . 31.975 -6.483 -12.626 1.00 14.85 1 . C ? ATOM 6 CG CG . ASP ASP ASP A A 1 1 . 33.466 -6.264 -12.806 1.00 27.95 1 . C ? ATOM 7 OD1 OD1 . ASP ASP ASP A A 1 1 . 33.966 -6.532 -13.916 1.00 24.91 1 . O ? ATOM 8 OD2 OD2 . ASP ASP ASP A A 1 1 . 34.130 -5.828 -11.847 1.00 28.53 1 . O ? ATOM 9 N N . THR THR THR A A 2 2 . 29.582 -8.172 -13.713 1.00 11.05 1 . N ? ATOM 10 CA CA . THR THR THR A A 2 2 . 28.251 -8.744 -13.529 1.00 11.91 1 . C ? ATOM 11 C C . THR THR THR A A 2 2 . 27.888 -8.805 -12.047 1.00 7.24 1 . C ? ATOM 12 O O . THR THR THR A A 2 2 . 28.644 -9.365 -11.242 1.00 9.57 1 . O ? ATOM 13 CB CB . THR THR THR A A 2 2 . 28.184 -10.155 -14.108 1.00 18.14 1 . C ? ATOM 14 OG1 OG1 . THR THR THR A A 2 2 . 28.646 -10.149 -15.465 1.00 20.05 1 . O ? ATOM 15 CG2 CG2 . THR THR THR A A 2 2 . 26.753 -10.662 -14.050 1.00 17.29 1 . C ? ATOM 16 N N . TYR TYR TYR A A 3 3 . 26.731 -8.238 -11.692 1.00 9.23 1 . N ? ATOM 17 CA CA . TYR TYR TYR A A 3 3 . 26.191 -8.312 -10.332 1.00 7.38 1 . C ? ATOM 18 C C . TYR TYR TYR A A 3 3 . 24.894 -9.107 -10.340 1.00 7.31 1 . C ? ATOM 19 O O . TYR TYR TYR A A 3 3 . 24.168 -9.128 -11.333 1.00 4.64 1 . O ? ATOM 20 CB CB . TYR TYR TYR A A 3 3 . 25.917 -6.917 -9.738 1.00 3.92 1 . C ? ATOM 21 CG CG . TYR TYR TYR A A 3 3 . 27.179 -6.116 -9.516 1.00 8.21 1 . C ? ATOM 22 CD1 CD1 . TYR TYR TYR A A 3 3 . 27.821 -5.504 -10.584 1.00 5.67 1 . C ? ATOM 23 CD2 CD2 . TYR TYR TYR A A 3 3 . 27.736 -5.976 -8.242 1.00 7.32 1 . C ? ATOM 24 CE1 CE1 . TYR TYR TYR A A 3 3 . 28.992 -4.783 -10.405 1.00 11.41 1 . C ? ATOM 25 CE2 CE2 . TYR TYR TYR A A 3 3 . 28.919 -5.253 -8.058 1.00 7.32 1 . C ? ATOM 26 CZ CZ . TYR TYR TYR A A 3 3 . 29.532 -4.662 -9.147 1.00 8.02 1 . C ? ATOM 27 OH OH . TYR TYR TYR A A 3 3 . 30.697 -3.944 -8.992 1.00 7.70 1 . O ? ATOM 28 N N . LYS LYS LYS A A 4 4 . 24.598 -9.760 -9.223 1.00 6.44 1 . N ? ATOM 29 CA CA . LYS LYS LYS A A 4 4 . 23.441 -10.642 -9.152 1.00 5.92 1 . C ? ATOM 30 C C . LYS LYS LYS A A 4 4 . 22.566 -10.241 -7.974 1.00 5.90 1 . C ? ATOM 31 O O . LYS LYS LYS A A 4 4 . 23.062 -9.796 -6.932 1.00 4.77 1 . O ? ATOM 32 CB CB . LYS LYS LYS A A 4 4 . 23.864 -12.115 -9.020 1.00 5.78 1 . C ? ATOM 33 CG CG . LYS LYS LYS A A 4 4 . 22.682 -13.096 -8.953 1.00 9.57 1 . C ? ATOM 34 CD CD . LYS LYS LYS A A 4 4 . 23.176 -14.545 -9.095 1.00 14.64 1 . C ? ATOM 35 CE CE . LYS LYS LYS A A 4 4 . 23.935 -14.988 -7.868 1.00 15.50 1 . C ? ATOM 36 NZ NZ . LYS LYS LYS A A 4 4 . 24.529 -16.359 -8.025 1.00 22.07 1 . N ? ATOM 37 N N . LEU LEU LEU A A 5 5 . 21.257 -10.408 -8.154 1.00 7.41 1 . N ? ATOM 38 CA CA . LEU LEU LEU A A 5 5 . 20.276 -10.195 -7.104 1.00 4.74 1 . C ? ATOM 39 C C . LEU LEU LEU A A 5 5 . 19.441 -11.455 -6.940 1.00 6.58 1 . C ? ATOM 40 O O . LEU LEU LEU A A 5 5 . 18.873 -11.964 -7.914 1.00 4.81 1 . O ? ATOM 41 CB CB . LEU LEU LEU A A 5 5 . 19.371 -9.001 -7.431 1.00 5.46 1 . C ? ATOM 42 CG CG . LEU LEU LEU A A 5 5 . 18.191 -8.801 -6.489 1.00 6.30 1 . C ? ATOM 43 CD1 CD1 . LEU LEU LEU A A 5 5 . 18.677 -8.405 -5.084 1.00 5.24 1 . C ? ATOM 44 CD2 CD2 . LEU LEU LEU A A 5 5 . 17.229 -7.769 -7.070 1.00 6.32 1 . C ? ATOM 45 N N . ILE ILE ILE A A 6 6 . 19.392 -11.973 -5.721 1.00 4.80 1 . N ? ATOM 46 CA CA . ILE ILE ILE A A 6 6 . 18.543 -13.109 -5.387 1.00 5.32 1 . C ? ATOM 47 C C . ILE ILE ILE A A 6 6 . 17.343 -12.570 -4.624 1.00 8.01 1 . C ? ATOM 48 O O . ILE ILE ILE A A 6 6 . 17.507 -11.932 -3.580 1.00 7.91 1 . O ? ATOM 49 CB CB . ILE ILE ILE A A 6 6 . 19.311 -14.149 -4.558 1.00 6.51 1 . C ? ATOM 50 CG1 CG1 . ILE ILE ILE A A 6 6 . 20.508 -14.679 -5.365 1.00 9.68 1 . C ? ATOM 51 CG2 CG2 . ILE ILE ILE A A 6 6 . 18.379 -15.283 -4.128 1.00 7.53 1 . C ? ATOM 52 CD1 CD1 . ILE ILE ILE A A 6 6 . 21.444 -15.556 -4.576 1.00 9.89 1 . C ? ATOM 53 N N . LEU LEU LEU A A 7 7 . 16.140 -12.812 -5.137 1.00 6.65 1 . N ? ATOM 54 CA CA . LEU LEU LEU A A 7 7 . 14.920 -12.319 -4.513 1.00 5.81 1 . C ? ATOM 55 C C . LEU LEU LEU A A 7 7 . 14.145 -13.460 -3.882 1.00 7.26 1 . C ? ATOM 56 O O . LEU LEU LEU A A 7 7 . 13.971 -14.518 -4.492 1.00 6.67 1 . O ? ATOM 57 CB CB . LEU LEU LEU A A 7 7 . 14.012 -11.619 -5.529 1.00 7.60 1 . C ? ATOM 58 CG CG . LEU LEU LEU A A 7 7 . 14.602 -10.419 -6.263 1.00 5.63 1 . C ? ATOM 59 CD1 CD1 . LEU LEU LEU A A 7 7 . 15.153 -10.854 -7.625 1.00 6.00 1 . C ? ATOM 60 CD2 CD2 . LEU LEU LEU A A 7 7 . 13.517 -9.374 -6.417 1.00 7.29 1 . C ? ATOM 61 N N . ASN ASN ASN A A 8 8 . 13.657 -13.242 -2.668 1.00 4.89 1 . N ? ATOM 62 CA CA . ASN ASN ASN A A 8 8 . 12.734 -14.194 -2.060 1.00 4.71 1 . C ? ATOM 63 C C . ASN ASN ASN A A 8 8 . 11.545 -13.407 -1.532 1.00 6.04 1 . C ? ATOM 64 O O . ASN ASN ASN A A 8 8 . 11.619 -12.835 -0.445 1.00 7.15 1 . O ? ATOM 65 CB CB . ASN ASN ASN A A 8 8 . 13.415 -14.993 -0.965 1.00 6.46 1 . C ? ATOM 66 CG CG . ASN ASN ASN A A 8 8 . 12.485 -15.969 -0.333 1.00 7.47 1 . C ? ATOM 67 OD1 OD1 . ASN ASN ASN A A 8 8 . 11.358 -16.146 -0.806 1.00 5.68 1 . O ? ATOM 68 ND2 ND2 . ASN ASN ASN A A 8 8 . 12.920 -16.587 0.764 1.00 8.58 1 . N ? ATOM 69 N N . GLY GLY GLY A A 9 9 . 10.455 -13.383 -2.297 1.00 7.07 1 . N ? ATOM 70 CA CA . GLY GLY GLY A A 9 9 . 9.243 -12.701 -1.859 1.00 7.68 1 . C ? ATOM 71 C C . GLY GLY GLY A A 9 9 . 8.326 -13.502 -0.949 1.00 9.82 1 . C ? ATOM 72 O O . GLY GLY GLY A A 9 9 . 7.305 -12.981 -0.469 1.00 6.61 1 . O ? HETATM 73 N N . DVA DVA DVA A A 10 10 . 8.703 -14.753 -0.695 1.00 8.01 1 . N ? HETATM 74 CA CA . DVA DVA DVA A A 10 10 . 7.872 -15.721 0.027 1.00 8.26 1 . C ? HETATM 75 CB CB . DVA DVA DVA A A 10 10 . 8.664 -16.378 1.188 1.00 9.78 1 . C ? HETATM 76 CG2 CG2 . DVA DVA DVA A A 10 10 . 7.815 -17.417 1.935 1.00 7.43 1 . C ? HETATM 77 CG1 CG1 . DVA DVA DVA A A 10 10 . 9.172 -15.319 2.156 1.00 10.85 1 . C ? HETATM 78 C C . DVA DVA DVA A A 10 10 . 7.455 -16.758 -1.009 1.00 6.49 1 . C ? HETATM 79 O O . DVA DVA DVA A A 10 10 . 8.235 -17.650 -1.372 1.00 7.12 1 . O ? ATOM 80 N N . THR THR THR A A 11 11 . 6.233 -16.646 -1.512 1.00 4.46 1 . N ? ATOM 81 CA CA . THR THR THR A A 11 11 . 5.819 -17.539 -2.594 1.00 4.87 1 . C ? ATOM 82 C C . THR THR THR A A 11 11 . 6.724 -17.418 -3.829 1.00 7.47 1 . C ? ATOM 83 O O . THR THR THR A A 11 11 . 7.155 -18.435 -4.383 1.00 9.36 1 . O ? ATOM 84 CB CB . THR THR THR A A 11 11 . 4.365 -17.272 -3.004 1.00 6.61 1 . C ? ATOM 85 OG1 OG1 . THR THR THR A A 11 11 . 3.513 -17.553 -1.892 1.00 6.70 1 . O ? ATOM 86 CG2 CG2 . THR THR THR A A 11 11 . 3.937 -18.148 -4.198 1.00 8.63 1 . C ? ATOM 87 N N . LEU LEU LEU A A 12 12 . 7.015 -16.185 -4.248 1.00 5.88 1 . N ? ATOM 88 CA CA . LEU LEU LEU A A 12 12 . 7.735 -15.922 -5.494 1.00 5.82 1 . C ? ATOM 89 C C . LEU LEU LEU A A 12 12 . 9.226 -15.715 -5.233 1.00 9.47 1 . C ? ATOM 90 O O . LEU LEU LEU A A 12 12 . 9.604 -14.917 -4.375 1.00 7.27 1 . O ? ATOM 91 CB CB . LEU LEU LEU A A 12 12 . 7.156 -14.697 -6.201 1.00 5.04 1 . C ? ATOM 92 CG CG . LEU LEU LEU A A 12 12 . 5.689 -14.814 -6.623 1.00 8.24 1 . C ? ATOM 93 CD1 CD1 . LEU LEU LEU A A 12 12 . 5.161 -13.500 -7.177 1.00 10.08 1 . C ? ATOM 94 CD2 CD2 . LEU LEU LEU A A 12 12 . 5.549 -15.946 -7.657 1.00 7.77 1 . C ? ATOM 95 N N . LYS LYS LYS A A 13 13 . 10.062 -16.412 -6.007 1.00 6.99 1 . N ? ATOM 96 CA CA . LYS LYS LYS A A 13 13 . 11.518 -16.370 -5.891 1.00 4.78 1 . C ? ATOM 97 C C . LYS LYS LYS A A 13 13 . 12.131 -16.250 -7.276 1.00 6.58 1 . C ? ATOM 98 O O . LYS LYS LYS A A 13 13 . 11.599 -16.789 -8.252 1.00 4.55 1 . O ? ATOM 99 CB CB . LYS LYS LYS A A 13 13 . 12.086 -17.642 -5.248 1.00 4.75 1 . C ? ATOM 100 CG CG . LYS LYS LYS A A 13 13 . 11.752 -17.834 -3.772 1.00 6.59 1 . C ? ATOM 101 CD CD . LYS LYS LYS A A 13 13 . 12.297 -19.169 -3.280 1.00 6.97 1 . C ? ATOM 102 CE CE . LYS LYS LYS A A 13 13 . 12.261 -19.273 -1.730 1.00 6.74 1 . C ? ATOM 103 NZ NZ . LYS LYS LYS A A 13 13 . 10.893 -19.027 -1.193 1.00 5.49 1 . N ? ATOM 104 N N . GLY GLY GLY A A 14 14 . 13.286 -15.601 -7.352 1.00 4.63 1 . N ? ATOM 105 CA CA . GLY GLY GLY A A 14 14 . 14.009 -15.604 -8.610 1.00 4.51 1 . C ? ATOM 106 C C . GLY GLY GLY A A 14 14 . 15.352 -14.923 -8.474 1.00 6.00 1 . C ? ATOM 107 O O . GLY GLY GLY A A 14 14 . 15.743 -14.464 -7.394 1.00 4.83 1 . O ? ATOM 108 N N . GLU GLU GLU A A 15 15 . 16.058 -14.848 -9.602 1.00 5.11 1 . N ? ATOM 109 CA CA . GLU GLU GLU A A 15 15 . 17.363 -14.203 -9.625 1.00 4.71 1 . C ? ATOM 110 C C . GLU GLU GLU A A 15 15 . 17.496 -13.390 -10.892 1.00 3.69 1 . C ? ATOM 111 O O . GLU GLU GLU A A 15 15 . 17.122 -13.852 -11.972 1.00 3.89 1 . O ? ATOM 112 CB CB . GLU GLU GLU A A 15 15 . 18.498 -15.212 -9.576 1.00 6.71 1 . C ? ATOM 113 CG CG . GLU GLU GLU A A 15 15 . 18.279 -16.295 -8.518 1.00 7.28 1 . C ? ATOM 114 CD CD . GLU GLU GLU A A 15 15 . 19.509 -17.148 -8.300 1.00 12.51 1 . C ? ATOM 115 OE1 OE1 . GLU GLU GLU A A 15 15 . 20.546 -16.879 -8.942 1.00 6.88 1 . O ? ATOM 116 OE2 OE2 . GLU GLU GLU A A 15 15 . 19.439 -18.082 -7.477 1.00 12.71 1 . O ? ATOM 117 N N . THR THR THR A A 16 16 . 18.066 -12.198 -10.759 1.00 5.61 1 . N ? ATOM 118 CA CA . THR THR THR A A 16 16 . 18.329 -11.345 -11.904 1.00 7.76 1 . C ? ATOM 119 C C . THR THR THR A A 16 16 . 19.782 -10.879 -11.843 1.00 8.86 1 . C ? ATOM 120 O O . THR THR THR A A 16 16 . 20.474 -11.062 -10.839 1.00 8.00 1 . O ? ATOM 121 CB CB . THR THR THR A A 16 16 . 17.338 -10.172 -11.915 1.00 11.77 1 . C ? ATOM 122 OG1 OG1 . THR THR THR A A 16 16 . 17.463 -9.442 -13.131 1.00 11.38 1 . O ? ATOM 123 CG2 CG2 . THR THR THR A A 16 16 . 17.579 -9.255 -10.721 1.00 9.40 1 . C ? ATOM 124 N N . THR THR THR A A 17 17 . 20.271 -10.316 -12.946 1.00 9.28 1 . N ? ATOM 125 CA CA . THR THR THR A A 17 17 . 21.629 -9.802 -13.003 1.00 9.87 1 . C ? ATOM 126 C C . THR THR THR A A 17 17 . 21.619 -8.422 -13.647 1.00 10.95 1 . C ? ATOM 127 O O . THR THR THR A A 17 17 . 20.610 -7.969 -14.200 1.00 9.55 1 . O ? ATOM 128 CB CB . THR THR THR A A 17 17 . 22.559 -10.731 -13.795 1.00 9.70 1 . C ? ATOM 129 OG1 OG1 . THR THR THR A A 17 17 . 22.078 -10.832 -15.140 1.00 12.56 1 . O ? ATOM 130 CG2 CG2 . THR THR THR A A 17 17 . 22.629 -12.144 -13.162 1.00 9.50 1 . C ? ATOM 131 N N . THR THR THR A A 18 18 . 22.760 -7.748 -13.555 1.00 9.62 1 . N ? ATOM 132 CA CA . THR THR THR A A 18 18 . 22.945 -6.479 -14.252 1.00 9.66 1 . C ? ATOM 133 C C . THR THR THR A A 18 18 . 24.442 -6.223 -14.374 1.00 12.52 1 . C ? ATOM 134 O O . THR THR THR A A 18 18 . 25.229 -6.648 -13.522 1.00 9.67 1 . O ? ATOM 135 CB CB . THR THR THR A A 18 18 . 22.232 -5.327 -13.518 1.00 11.75 1 . C ? ATOM 136 OG1 OG1 . THR THR THR A A 18 18 . 22.072 -4.196 -14.403 1.00 11.82 1 . O ? ATOM 137 CG2 CG2 . THR THR THR A A 18 18 . 23.036 -4.897 -12.306 1.00 12.66 1 . C ? ATOM 138 N N . GLU GLU GLU A A 19 19 . 24.836 -5.567 -15.463 1.00 11.14 1 . N ? ATOM 139 CA CA . GLU GLU GLU A A 19 19 . 26.222 -5.167 -15.682 1.00 12.95 1 . C ? ATOM 140 C C . GLU GLU GLU A A 19 19 . 26.355 -3.730 -15.204 1.00 16.03 1 . C ? ATOM 141 O O . GLU GLU GLU A A 19 19 . 25.644 -2.846 -15.691 1.00 12.27 1 . O ? ATOM 142 CB CB . GLU GLU GLU A A 19 19 . 26.608 -5.290 -17.160 1.00 10.35 1 . C ? ATOM 143 CG CG . GLU GLU GLU A A 19 19 . 26.499 -6.709 -17.701 1.00 16.81 1 . C ? ATOM 144 CD CD . GLU GLU GLU A A 19 19 . 27.516 -7.679 -17.096 1.00 26.21 1 . C ? ATOM 145 OE1 OE1 . GLU GLU GLU A A 19 19 . 28.731 -7.373 -17.107 1.00 26.27 1 . O ? ATOM 146 OE2 OE2 . GLU GLU GLU A A 19 19 . 27.098 -8.759 -16.609 1.00 24.23 1 . O ? ATOM 147 N N . ALA ALA ALA A A 20 20 . 27.217 -3.500 -14.219 1.00 11.52 1 . N ? ATOM 148 CA CA . ALA ALA ALA A A 20 20 . 27.287 -2.180 -13.625 1.00 12.29 1 . C ? ATOM 149 C C . ALA ALA ALA A A 20 20 . 28.740 -1.810 -13.401 1.00 7.32 1 . C ? ATOM 150 O O . ALA ALA ALA A A 20 20 . 29.612 -2.673 -13.285 1.00 10.14 1 . O ? ATOM 151 CB CB . ALA ALA ALA A A 20 20 . 26.507 -2.104 -12.303 1.00 10.08 1 . C ? ATOM 152 N N . VAL VAL VAL A A 21 21 . 28.981 -0.496 -13.317 1.00 9.78 1 . N ? ATOM 153 CA CA . VAL VAL VAL A A 21 21 . 30.342 0.004 -13.151 1.00 10.43 1 . C ? ATOM 154 C C . VAL VAL VAL A A 21 21 . 30.867 -0.255 -11.743 1.00 13.08 1 . C ? ATOM 155 O O . VAL VAL VAL A A 21 21 . 32.075 -0.438 -11.551 1.00 12.98 1 . O ? ATOM 156 CB CB . VAL VAL VAL A A 21 21 . 30.399 1.504 -13.497 1.00 11.91 1 . C ? ATOM 157 CG1 CG1 . VAL VAL VAL A A 21 21 . 30.085 1.717 -14.977 1.00 16.00 1 . C ? ATOM 158 CG2 CG2 . VAL VAL VAL A A 21 21 . 29.406 2.275 -12.648 1.00 10.26 1 . C ? ATOM 159 N N . ASP ASP ASP A A 22 22 . 30.001 -0.248 -10.736 1.00 10.93 1 . N ? ATOM 160 CA CA . ASP ASP ASP A A 22 22 . 30.452 -0.524 -9.374 1.00 7.47 1 . C ? ATOM 161 C C . ASP ASP ASP A A 22 22 . 29.263 -1.034 -8.567 1.00 5.80 1 . C ? ATOM 162 O O . ASP ASP ASP A A 22 22 . 28.140 -1.122 -9.069 1.00 7.56 1 . O ? ATOM 163 CB CB . ASP ASP ASP A A 22 22 . 31.090 0.717 -8.733 1.00 6.18 1 . C ? ATOM 164 CG CG . ASP ASP ASP A A 22 22 . 30.155 1.919 -8.707 1.00 12.95 1 . C ? ATOM 165 OD1 OD1 . ASP ASP ASP A A 22 22 . 28.931 1.730 -8.770 1.00 11.09 1 . O ? ATOM 166 OD2 OD2 . ASP ASP ASP A A 22 22 . 30.641 3.070 -8.603 1.00 14.75 1 . O ? ATOM 167 N N . ALA ALA ALA A A 23 23 . 29.513 -1.358 -7.294 1.00 6.91 1 . N ? ATOM 168 CA CA . ALA ALA ALA A A 23 23 . 28.469 -1.990 -6.491 1.00 6.35 1 . C ? ATOM 169 C C . ALA ALA ALA A A 23 23 . 27.346 -1.018 -6.151 1.00 7.96 1 . C ? ATOM 170 O O . ALA ALA ALA A A 23 23 . 26.170 -1.403 -6.136 1.00 5.66 1 . O ? ATOM 171 CB CB . ALA ALA ALA A A 23 23 . 29.071 -2.592 -5.214 1.00 7.46 1 . C ? ATOM 172 N N . ALA ALA ALA A A 24 24 . 27.677 0.243 -5.858 1.00 6.60 1 . N ? ATOM 173 CA CA . ALA ALA ALA A A 24 24 . 26.625 1.211 -5.570 1.00 7.84 1 . C ? ATOM 174 C C . ALA ALA ALA A A 24 24 . 25.666 1.356 -6.745 1.00 9.41 1 . C ? ATOM 175 O O . ALA ALA ALA A A 24 24 . 24.453 1.521 -6.547 1.00 7.71 1 . O ? ATOM 176 CB CB . ALA ALA ALA A A 24 24 . 27.233 2.567 -5.212 1.00 9.65 1 . C ? ATOM 177 N N . THR THR THR A A 25 25 . 26.189 1.321 -7.974 1.00 7.51 1 . N ? ATOM 178 CA CA . THR THR THR A A 25 25 . 25.316 1.506 -9.132 1.00 12.36 1 . C ? ATOM 179 C C . THR THR THR A A 25 25 . 24.420 0.289 -9.346 1.00 13.69 1 . C ? ATOM 180 O O . THR THR THR A A 25 25 . 23.213 0.433 -9.594 1.00 7.74 1 . O ? ATOM 181 CB CB . THR THR THR A A 25 25 . 26.152 1.822 -10.374 1.00 15.75 1 . C ? ATOM 182 OG1 OG1 . THR THR THR A A 25 25 . 26.911 3.017 -10.138 1.00 16.03 1 . O ? ATOM 183 CG2 CG2 . THR THR THR A A 25 25 . 25.258 2.062 -11.560 1.00 11.89 1 . C ? ATOM 184 N N . ALA ALA ALA A A 26 26 . 24.979 -0.916 -9.206 1.00 6.77 1 . N ? ATOM 185 CA CA . ALA ALA ALA A A 26 26 . 24.157 -2.123 -9.248 1.00 5.48 1 . C ? ATOM 186 C C . ALA ALA ALA A A 26 26 . 23.090 -2.086 -8.158 1.00 6.28 1 . C ? ATOM 187 O O . ALA ALA ALA A A 26 26 . 21.925 -2.417 -8.407 1.00 8.17 1 . O ? ATOM 188 CB CB . ALA ALA ALA A A 26 26 . 25.044 -3.369 -9.103 1.00 7.12 1 . C ? ATOM 189 N N . GLU GLU GLU A A 27 27 . 23.462 -1.626 -6.957 1.00 5.51 1 . N ? ATOM 190 CA CA . GLU GLU GLU A A 27 27 . 22.507 -1.558 -5.854 1.00 5.06 1 . C ? ATOM 191 C C . GLU GLU GLU A A 27 27 . 21.303 -0.695 -6.214 1.00 7.86 1 . C ? ATOM 192 O O . GLU GLU GLU A A 27 27 . 20.156 -1.050 -5.911 1.00 7.04 1 . O ? ATOM 193 CB CB . GLU GLU GLU A A 27 27 . 23.195 -1.019 -4.597 1.00 7.24 1 . C ? ATOM 194 CG CG . GLU GLU GLU A A 27 27 . 22.290 -1.015 -3.385 1.00 5.83 1 . C ? ATOM 195 CD CD . GLU GLU GLU A A 27 27 . 22.962 -0.456 -2.158 1.00 8.58 1 . C ? ATOM 196 OE1 OE1 . GLU GLU GLU A A 27 27 . 23.591 0.616 -2.249 1.00 9.27 1 . O ? ATOM 197 OE2 OE2 . GLU GLU GLU A A 27 27 . 22.871 -1.095 -1.100 1.00 9.21 1 . O ? ATOM 198 N N . LYS LYS LYS A A 28 28 . 21.535 0.438 -6.878 1.00 9.26 1 . N ? ATOM 199 CA CA . LYS LYS LYS A A 28 28 . 20.409 1.288 -7.256 1.00 9.56 1 . C ? ATOM 200 C C . LYS LYS LYS A A 28 28 . 19.472 0.572 -8.227 1.00 8.33 1 . C ? ATOM 201 O O . LYS LYS LYS A A 28 28 . 18.246 0.673 -8.098 1.00 7.34 1 . O ? ATOM 202 CB CB . LYS LYS LYS A A 28 28 . 20.922 2.603 -7.853 1.00 12.41 1 . C ? ATOM 203 CG CG . LYS LYS LYS A A 28 28 . 21.090 3.709 -6.817 1.00 23.18 1 . C ? ATOM 204 CD CD . LYS LYS LYS A A 28 28 . 22.338 4.552 -7.072 1.00 33.13 1 . C ? ATOM 205 CE CE . LYS LYS LYS A A 28 28 . 22.443 5.002 -8.524 1.00 25.87 1 . C ? ATOM 206 NZ NZ . LYS LYS LYS A A 28 28 . 23.681 5.820 -8.780 1.00 31.67 1 . N ? ATOM 207 N N . VAL VAL VAL A A 29 29 . 20.033 -0.142 -9.212 1.00 7.94 1 . N ? ATOM 208 CA CA . VAL VAL VAL A A 29 29 . 19.221 -0.886 -10.178 1.00 9.69 1 . C ? ATOM 209 C C . VAL VAL VAL A A 29 29 . 18.384 -1.933 -9.458 1.00 10.87 1 . C ? ATOM 210 O O . VAL VAL VAL A A 29 29 . 17.173 -2.061 -9.690 1.00 5.76 1 . O ? ATOM 211 CB CB . VAL VAL VAL A A 29 29 . 20.116 -1.532 -11.252 1.00 10.33 1 . C ? ATOM 212 CG1 CG1 . VAL VAL VAL A A 29 29 . 19.322 -2.544 -12.094 1.00 6.91 1 . C ? ATOM 213 CG2 CG2 . VAL VAL VAL A A 29 29 . 20.717 -0.458 -12.161 1.00 13.47 1 . C ? ATOM 214 N N . PHE PHE PHE A A 30 30 . 19.026 -2.687 -8.561 1.00 6.55 1 . N ? ATOM 215 CA CA . PHE PHE PHE A A 30 30 . 18.369 -3.787 -7.859 1.00 7.27 1 . C ? ATOM 216 C C . PHE PHE PHE A A 30 30 . 17.317 -3.289 -6.863 1.00 8.67 1 . C ? ATOM 217 O O . PHE PHE PHE A A 30 30 . 16.263 -3.918 -6.704 1.00 8.01 1 . O ? ATOM 218 CB CB . PHE PHE PHE A A 30 30 . 19.426 -4.636 -7.145 1.00 4.73 1 . C ? ATOM 219 CG CG . PHE PHE PHE A A 30 30 . 20.243 -5.516 -8.065 1.00 7.33 1 . C ? ATOM 220 CD1 CD1 . PHE PHE PHE A A 30 30 . 19.758 -5.903 -9.316 1.00 9.74 1 . C ? ATOM 221 CD2 CD2 . PHE PHE PHE A A 30 30 . 21.496 -5.953 -7.678 1.00 6.76 1 . C ? ATOM 222 CE1 CE1 . PHE PHE PHE A A 30 30 . 20.518 -6.722 -10.148 1.00 9.84 1 . C ? ATOM 223 CE2 CE2 . PHE PHE PHE A A 30 30 . 22.270 -6.783 -8.506 1.00 6.42 1 . C ? ATOM 224 CZ CZ . PHE PHE PHE A A 30 30 . 21.777 -7.166 -9.735 1.00 5.39 1 . C ? ATOM 225 N N . LYS LYS LYS A A 31 31 . 17.590 -2.186 -6.155 1.00 6.94 1 . N ? ATOM 226 CA CA . LYS LYS LYS A A 31 31 . 16.586 -1.642 -5.242 1.00 7.77 1 . C ? ATOM 227 C C . LYS LYS LYS A A 31 31 . 15.342 -1.203 -6.001 1.00 8.98 1 . C ? ATOM 228 O O . LYS LYS LYS A A 31 31 . 14.216 -1.454 -5.559 1.00 9.56 1 . O ? ATOM 229 CB CB . LYS LYS LYS A A 31 31 . 17.152 -0.468 -4.447 1.00 9.66 1 . C ? ATOM 230 CG CG . LYS LYS LYS A A 31 31 . 18.263 -0.842 -3.467 1.00 14.59 1 . C ? ATOM 231 CD CD . LYS LYS LYS A A 31 31 . 17.718 -1.420 -2.198 1.00 20.16 1 . C ? ATOM 232 CE CE . LYS LYS LYS A A 31 31 . 18.708 -1.236 -1.048 1.00 11.31 1 . C ? ATOM 233 NZ NZ . LYS LYS LYS A A 31 31 . 18.138 -1.716 0.229 1.00 23.44 1 . N ? ATOM 234 N N . GLN GLN GLN A A 32 32 . 15.522 -0.543 -7.149 1.00 10.39 1 . N ? ATOM 235 CA CA . GLN GLN GLN A A 32 32 . 14.361 -0.165 -7.952 1.00 11.11 1 . C ? ATOM 236 C C . GLN GLN GLN A A 32 32 . 13.635 -1.407 -8.461 1.00 9.56 1 . C ? ATOM 237 O O . GLN GLN GLN A A 32 32 . 12.398 -1.482 -8.416 1.00 11.74 1 . O ? ATOM 238 CB CB . GLN GLN GLN A A 32 32 . 14.795 0.729 -9.117 1.00 10.58 1 . C ? ATOM 239 CG CG . GLN GLN GLN A A 32 32 . 13.634 1.415 -9.821 1.00 20.89 1 . C ? ATOM 240 CD CD . GLN GLN GLN A A 32 32 . 12.844 2.295 -8.868 1.00 21.19 1 . C ? ATOM 241 OE1 OE1 . GLN GLN GLN A A 32 32 . 13.396 3.199 -8.245 1.00 24.46 1 . O ? ATOM 242 NE2 NE2 . GLN GLN GLN A A 32 32 . 11.551 2.011 -8.726 1.00 22.39 1 . N ? ATOM 243 N N . TYR TYR TYR A A 33 33 . 14.393 -2.413 -8.896 1.00 7.43 1 . N ? ATOM 244 CA CA . TYR TYR TYR A A 33 33 . 13.780 -3.653 -9.367 1.00 10.09 1 . C ? ATOM 245 C C . TYR TYR TYR A A 33 33 . 12.932 -4.303 -8.274 1.00 9.00 1 . C ? ATOM 246 O O . TYR TYR TYR A A 33 33 . 11.789 -4.721 -8.517 1.00 10.84 1 . O ? ATOM 247 CB CB . TYR TYR TYR A A 33 33 . 14.861 -4.620 -9.852 1.00 10.69 1 . C ? ATOM 248 CG CG . TYR TYR TYR A A 33 33 . 14.253 -5.876 -10.397 1.00 8.86 1 . C ? ATOM 249 CD1 CD1 . TYR TYR TYR A A 33 33 . 13.731 -5.913 -11.684 1.00 12.25 1 . C ? ATOM 250 CD2 CD2 . TYR TYR TYR A A 33 33 . 14.133 -7.003 -9.608 1.00 8.95 1 . C ? ATOM 251 CE1 CE1 . TYR TYR TYR A A 33 33 . 13.150 -7.055 -12.182 1.00 13.04 1 . C ? ATOM 252 CE2 CE2 . TYR TYR TYR A A 33 33 . 13.547 -8.153 -10.098 1.00 7.79 1 . C ? ATOM 253 CZ CZ . TYR TYR TYR A A 33 33 . 13.057 -8.169 -11.390 1.00 14.04 1 . C ? ATOM 254 OH OH . TYR TYR TYR A A 33 33 . 12.469 -9.305 -11.905 1.00 15.07 1 . O ? ATOM 255 N N . ALA ALA ALA A A 34 34 . 13.493 -4.446 -7.071 1.00 6.19 1 . N ? ATOM 256 CA CA . ALA ALA ALA A A 34 34 . 12.733 -5.052 -5.976 1.00 6.22 1 . C ? ATOM 257 C C . ALA ALA ALA A A 34 34 . 11.492 -4.235 -5.656 1.00 12.05 1 . C ? ATOM 258 O O . ALA ALA ALA A A 34 34 . 10.414 -4.790 -5.408 1.00 11.85 1 . O ? ATOM 259 CB CB . ALA ALA ALA A A 34 34 . 13.605 -5.185 -4.729 1.00 7.74 1 . C ? ATOM 260 N N . ASN ASN ASN A A 35 35 . 11.625 -2.911 -5.654 1.00 8.77 1 . N ? ATOM 261 CA CA . ASN ASN ASN A A 35 35 . 10.477 -2.059 -5.381 1.00 12.72 1 . C ? ATOM 262 C C . ASN ASN ASN A A 35 35 . 9.400 -2.234 -6.442 1.00 14.50 1 . C ? ATOM 263 O O . ASN ASN ASN A A 35 35 . 8.218 -2.402 -6.119 1.00 13.85 1 . O ? ATOM 264 CB CB . ASN ASN ASN A A 35 35 . 10.918 -0.599 -5.300 1.00 14.99 1 . C ? ATOM 265 CG CG . ASN ASN ASN A A 35 35 . 9.762 0.335 -4.990 1.00 27.23 1 . C ? ATOM 266 OD1 OD1 . ASN ASN ASN A A 35 35 . 9.236 1.004 -5.881 1.00 40.57 1 . O ? ATOM 267 ND2 ND2 . ASN ASN ASN A A 35 35 . 9.353 0.373 -3.724 1.00 29.75 1 . N ? ATOM 268 N N . ASP ASP ASP A A 36 36 . 9.797 -2.215 -7.720 1.00 12.81 1 . N ? ATOM 269 CA CA . ASP ASP ASP A A 36 36 . 8.845 -2.350 -8.821 1.00 12.11 1 . C ? ATOM 270 C C . ASP ASP ASP A A 36 36 . 8.180 -3.718 -8.859 1.00 20.06 1 . C ? ATOM 271 O O . ASP ASP ASP A A 36 36 . 7.152 -3.875 -9.528 1.00 18.23 1 . O ? ATOM 272 CB CB . ASP ASP ASP A A 36 36 . 9.535 -2.102 -10.165 1.00 13.90 1 . C ? ATOM 273 CG CG . ASP ASP ASP A A 36 36 . 9.995 -0.659 -10.337 1.00 17.13 1 . C ? ATOM 274 OD1 OD1 . ASP ASP ASP A A 36 36 . 9.602 0.199 -9.524 1.00 26.20 1 . O ? ATOM 275 OD2 OD2 . ASP ASP ASP A A 36 36 . 10.746 -0.393 -11.296 1.00 19.74 1 . O ? ATOM 276 N N . ASN ASN ASN A A 37 37 . 8.741 -4.712 -8.172 1.00 12.77 1 . N ? ATOM 277 CA CA . ASN ASN ASN A A 37 37 . 8.250 -6.081 -8.262 1.00 12.90 1 . C ? ATOM 278 C C . ASN ASN ASN A A 37 37 . 7.780 -6.616 -6.916 1.00 10.63 1 . C ? ATOM 279 O O . ASN ASN ASN A A 37 37 . 7.697 -7.837 -6.728 1.00 18.34 1 . O ? ATOM 280 CB CB . ASN ASN ASN A A 37 37 . 9.321 -6.984 -8.874 1.00 17.82 1 . C ? ATOM 281 CG CG . ASN ASN ASN A A 37 37 . 9.445 -6.793 -10.377 1.00 21.57 1 . C ? ATOM 282 OD1 OD1 . ASN ASN ASN A A 37 37 . 8.724 -7.424 -11.149 1.00 18.82 1 . O ? ATOM 283 ND2 ND2 . ASN ASN ASN A A 37 37 . 10.343 -5.905 -10.799 1.00 13.80 1 . N ? ATOM 284 N N . GLY GLY GLY A A 38 38 . 7.496 -5.721 -5.971 1.00 11.17 1 . N ? ATOM 285 CA CA . GLY GLY GLY A A 38 38 . 6.746 -6.068 -4.782 1.00 19.85 1 . C ? ATOM 286 C C . GLY GLY GLY A A 38 38 . 7.496 -6.861 -3.746 1.00 20.55 1 . C ? ATOM 287 O O . GLY GLY GLY A A 38 38 . 6.866 -7.496 -2.899 1.00 19.38 1 . O ? ATOM 288 N N . VAL VAL VAL A A 39 39 . 8.823 -6.862 -3.788 1.00 13.71 1 . N ? ATOM 289 CA CA . VAL VAL VAL A A 39 39 . 9.636 -7.526 -2.774 1.00 11.45 1 . C ? ATOM 290 C C . VAL VAL VAL A A 39 39 . 10.281 -6.451 -1.913 1.00 12.61 1 . C ? ATOM 291 O O . VAL VAL VAL A A 39 39 . 11.031 -5.606 -2.417 1.00 12.49 1 . O ? ATOM 292 CB CB . VAL VAL VAL A A 39 39 . 10.681 -8.462 -3.398 1.00 12.17 1 . C ? ATOM 293 CG1 CG1 . VAL VAL VAL A A 39 39 . 11.477 -9.145 -2.303 1.00 10.07 1 . C ? ATOM 294 CG2 CG2 . VAL VAL VAL A A 39 39 . 9.983 -9.505 -4.251 1.00 13.30 1 . C ? ATOM 295 N N . ASP ASP ASP A A 40 40 . 9.984 -6.484 -0.613 1.00 11.39 1 . N ? ATOM 296 CA CA . ASP ASP ASP A A 40 40 . 10.384 -5.442 0.328 1.00 16.90 1 . C ? ATOM 297 C C . ASP ASP ASP A A 40 40 . 10.835 -6.118 1.613 1.00 11.06 1 . C ? ATOM 298 O O . ASP ASP ASP A A 40 40 . 10.050 -6.843 2.234 1.00 10.60 1 . O ? ATOM 299 CB CB . ASP ASP ASP A A 40 40 . 9.213 -4.485 0.603 1.00 21.29 1 . C ? ATOM 300 CG CG . ASP ASP ASP A A 40 40 . 9.601 -3.296 1.473 1.00 35.33 1 . C ? ATOM 301 OD1 OD1 . ASP ASP ASP A A 40 40 . 10.464 -3.441 2.367 1.00 40.85 1 . O ? ATOM 302 OD2 OD2 . ASP ASP ASP A A 40 40 . 9.027 -2.202 1.267 1.00 45.41 1 . O ? ATOM 303 N N . GLY GLY GLY A A 41 41 . 12.085 -5.886 2.015 1.00 11.71 1 . N ? ATOM 304 CA CA . GLY GLY GLY A A 41 41 . 12.556 -6.490 3.247 1.00 9.77 1 . C ? ATOM 305 C C . GLY GLY GLY A A 41 41 . 14.038 -6.363 3.546 1.00 12.18 1 . C ? ATOM 306 O O . GLY GLY GLY A A 41 41 . 14.632 -5.288 3.409 1.00 8.52 1 . O ? ATOM 307 N N . GLU GLU GLU A A 42 42 . 14.639 -7.480 3.947 1.00 5.49 1 . N ? ATOM 308 CA CA . GLU GLU GLU A A 42 42 . 16.010 -7.528 4.450 1.00 6.99 1 . C ? ATOM 309 C C . GLU GLU GLU A A 42 42 . 16.997 -7.671 3.299 1.00 11.05 1 . C ? ATOM 310 O O . GLU GLU GLU A A 42 42 . 16.852 -8.575 2.469 1.00 5.23 1 . O ? ATOM 311 CB CB . GLU GLU GLU A A 42 42 . 16.156 -8.708 5.414 1.00 10.20 1 . C ? ATOM 312 CG CG . GLU GLU GLU A A 42 42 . 17.569 -8.982 5.927 1.00 9.35 1 . C ? ATOM 313 CD CD . GLU GLU GLU A A 42 42 . 17.612 -10.173 6.891 1.00 11.10 1 . C ? ATOM 314 OE1 OE1 . GLU GLU GLU A A 42 42 . 16.544 -10.757 7.169 1.00 12.47 1 . O ? ATOM 315 OE2 OE2 . GLU GLU GLU A A 42 42 . 18.702 -10.527 7.378 1.00 13.87 1 . O ? ATOM 316 N N . TRP TRP TRP A A 43 43 . 18.022 -6.806 3.276 1.00 5.53 1 . N ? ATOM 317 CA CA . TRP TRP TRP A A 43 43 . 19.019 -6.774 2.206 1.00 3.38 1 . C ? ATOM 318 C C . TRP TRP TRP A A 43 43 . 20.369 -7.293 2.688 1.00 4.95 1 . C ? ATOM 319 O O . TRP TRP TRP A A 43 43 . 20.796 -6.977 3.805 1.00 6.58 1 . O ? ATOM 320 CB CB . TRP TRP TRP A A 43 43 . 19.201 -5.342 1.662 1.00 6.13 1 . C ? ATOM 321 CG CG . TRP TRP TRP A A 43 43 . 18.107 -4.943 0.744 1.00 8.70 1 . C ? ATOM 322 CD1 CD1 . TRP TRP TRP A A 43 43 . 16.879 -4.464 1.088 1.00 9.32 1 . C ? ATOM 323 CD2 CD2 . TRP TRP TRP A A 43 43 . 18.123 -5.025 -0.686 1.00 6.91 1 . C ? ATOM 324 NE1 NE1 . TRP TRP TRP A A 43 43 . 16.131 -4.223 -0.045 1.00 6.88 1 . N ? ATOM 325 CE2 CE2 . TRP TRP TRP A A 43 43 . 16.874 -4.569 -1.145 1.00 6.82 1 . C ? ATOM 326 CE3 CE3 . TRP TRP TRP A A 43 43 . 19.080 -5.439 -1.621 1.00 6.42 1 . C ? ATOM 327 CZ2 CZ2 . TRP TRP TRP A A 43 43 . 16.548 -4.519 -2.504 1.00 6.31 1 . C ? ATOM 328 CZ3 CZ3 . TRP TRP TRP A A 43 43 . 18.761 -5.385 -2.968 1.00 6.67 1 . C ? ATOM 329 CH2 CH2 . TRP TRP TRP A A 43 43 . 17.508 -4.924 -3.396 1.00 7.21 1 . C ? ATOM 330 N N . THR THR THR A A 44 44 . 21.054 -8.062 1.827 1.00 4.62 1 . N ? ATOM 331 CA CA . THR THR THR A A 44 44 . 22.443 -8.455 2.045 1.00 4.24 1 . C ? ATOM 332 C C . THR THR THR A A 44 44 . 23.287 -8.124 0.817 1.00 6.39 1 . C ? ATOM 333 O O . THR THR THR A A 44 44 . 22.776 -7.970 -0.297 1.00 6.03 1 . O ? ATOM 334 CB CB . THR THR THR A A 44 44 . 22.576 -9.955 2.352 1.00 4.12 1 . C ? ATOM 335 OG1 OG1 . THR THR THR A A 44 44 . 22.313 -10.712 1.163 1.00 5.04 1 . O ? ATOM 336 CG2 CG2 . THR THR THR A A 44 44 . 21.569 -10.357 3.419 1.00 7.65 1 . C ? ATOM 337 N N . TYR TYR TYR A A 45 45 . 24.599 -8.005 1.029 1.00 4.99 1 . N ? ATOM 338 CA CA . TYR TYR TYR A A 45 45 . 25.512 -7.828 -0.096 1.00 5.66 1 . C ? ATOM 339 C C . TYR TYR TYR A A 45 45 . 26.832 -8.505 0.224 1.00 7.99 1 . C ? ATOM 340 O O . TYR TYR TYR A A 45 45 . 27.451 -8.231 1.264 1.00 6.41 1 . O ? ATOM 341 CB CB . TYR TYR TYR A A 45 45 . 25.757 -6.348 -0.439 1.00 4.13 1 . C ? ATOM 342 CG CG . TYR TYR TYR A A 45 45 . 26.716 -6.220 -1.610 1.00 8.13 1 . C ? ATOM 343 CD1 CD1 . TYR TYR TYR A A 45 45 . 26.453 -6.874 -2.803 1.00 8.17 1 . C ? ATOM 344 CD2 CD2 . TYR TYR TYR A A 45 45 . 27.895 -5.486 -1.508 1.00 5.96 1 . C ? ATOM 345 CE1 CE1 . TYR TYR TYR A A 45 45 . 27.330 -6.802 -3.875 1.00 5.78 1 . C ? ATOM 346 CE2 CE2 . TYR TYR TYR A A 45 45 . 28.782 -5.398 -2.579 1.00 9.69 1 . C ? ATOM 347 CZ CZ . TYR TYR TYR A A 45 45 . 28.484 -6.059 -3.765 1.00 8.87 1 . C ? ATOM 348 OH OH . TYR TYR TYR A A 45 45 . 29.345 -6.013 -4.833 1.00 10.36 1 . O ? ATOM 349 N N . ASP ASP ASP A A 46 46 . 27.254 -9.375 -0.682 1.00 6.07 1 . N ? ATOM 350 CA CA . ASP ASP ASP A A 46 46 . 28.524 -10.085 -0.608 1.00 10.73 1 . C ? ATOM 351 C C . ASP ASP ASP A A 46 46 . 29.403 -9.523 -1.722 1.00 7.53 1 . C ? ATOM 352 O O . ASP ASP ASP A A 46 46 . 29.257 -9.901 -2.883 1.00 6.90 1 . O ? ATOM 353 CB CB . ASP ASP ASP A A 46 46 . 28.291 -11.588 -0.756 1.00 6.84 1 . C ? ATOM 354 CG CG . ASP ASP ASP A A 46 46 . 29.572 -12.371 -0.837 1.00 13.71 1 . C ? ATOM 355 OD1 OD1 . ASP ASP ASP A A 46 46 . 30.632 -11.799 -0.524 1.00 11.83 1 . O ? ATOM 356 OD2 OD2 . ASP ASP ASP A A 46 46 . 29.512 -13.556 -1.221 1.00 9.77 1 . O ? ATOM 357 N N . ASP ASP ASP A A 47 47 . 30.314 -8.607 -1.374 1.00 9.69 1 . N ? ATOM 358 CA CA . ASP ASP ASP A A 47 47 . 31.146 -8.011 -2.415 1.00 12.45 1 . C ? ATOM 359 C C . ASP ASP ASP A A 47 47 . 32.025 -9.052 -3.096 1.00 11.27 1 . C ? ATOM 360 O O . ASP ASP ASP A A 47 47 . 32.367 -8.896 -4.276 1.00 12.70 1 . O ? ATOM 361 CB CB . ASP ASP ASP A A 47 47 . 32.001 -6.881 -1.832 1.00 17.32 1 . C ? ATOM 362 CG CG . ASP ASP ASP A A 47 47 . 32.582 -5.961 -2.916 1.00 25.86 1 . C ? ATOM 363 OD1 OD1 . ASP ASP ASP A A 47 47 . 31.852 -5.552 -3.854 1.00 18.01 1 . O ? ATOM 364 OD2 OD2 . ASP ASP ASP A A 47 47 . 33.784 -5.646 -2.826 1.00 27.63 1 . O ? ATOM 365 N N . ALA ALA ALA A A 48 48 . 32.390 -10.124 -2.380 1.00 8.89 1 . N ? ATOM 366 CA CA . ALA ALA ALA A A 48 48 . 33.293 -11.131 -2.943 1.00 10.35 1 . C ? ATOM 367 C C . ALA ALA ALA A A 48 48 . 32.684 -11.864 -4.137 1.00 15.22 1 . C ? ATOM 368 O O . ALA ALA ALA A A 48 48 . 33.419 -12.334 -5.015 1.00 14.09 1 . O ? ATOM 369 CB CB . ALA ALA ALA A A 48 48 . 33.691 -12.133 -1.863 1.00 15.23 1 . C ? ATOM 370 N N . THR THR THR A A 49 49 . 31.361 -12.004 -4.182 1.00 7.83 1 . N ? ATOM 371 CA CA . THR THR THR A A 49 49 . 30.682 -12.607 -5.321 1.00 8.75 1 . C ? ATOM 372 C C . THR THR THR A A 49 49 . 29.730 -11.639 -6.002 1.00 12.44 1 . C ? ATOM 373 O O . THR THR THR A A 49 49 . 28.896 -12.075 -6.808 1.00 8.51 1 . O ? ATOM 374 CB CB . THR THR THR A A 49 49 . 29.926 -13.868 -4.886 1.00 8.87 1 . C ? ATOM 375 OG1 OG1 . THR THR THR A A 49 49 . 28.887 -13.504 -3.970 1.00 13.05 1 . O ? ATOM 376 CG2 CG2 . THR THR THR A A 49 49 . 30.896 -14.831 -4.192 1.00 14.29 1 . C ? ATOM 377 N N . LYS LYS LYS A A 50 50 . 29.837 -10.342 -5.701 1.00 5.35 1 . N ? ATOM 378 CA CA . LYS LYS LYS A A 50 50 . 28.997 -9.308 -6.301 1.00 7.87 1 . C ? ATOM 379 C C . LYS LYS LYS A A 50 50 . 27.525 -9.719 -6.290 1.00 10.05 1 . C ? ATOM 380 O O . LYS LYS LYS A A 50 50 . 26.796 -9.541 -7.275 1.00 8.11 1 . O ? ATOM 381 CB CB . LYS LYS LYS A A 50 50 . 29.488 -8.970 -7.715 1.00 9.05 1 . C ? ATOM 382 CG CG . LYS LYS LYS A A 50 50 . 30.881 -8.292 -7.715 1.00 9.58 1 . C ? ATOM 383 CD CD . LYS LYS LYS A A 50 50 . 31.283 -7.847 -9.138 1.00 8.66 1 . C ? ATOM 384 CE CE . LYS LYS LYS A A 50 50 . 32.628 -7.122 -9.152 1.00 18.47 1 . C ? ATOM 385 NZ NZ . LYS LYS LYS A A 50 50 . 33.763 -7.988 -8.696 1.00 15.14 1 . N ? ATOM 386 N N . THR THR THR A A 51 51 . 27.071 -10.240 -5.138 1.00 5.74 1 . N ? ATOM 387 CA CA . THR THR THR A A 51 51 . 25.723 -10.800 -5.007 1.00 4.40 1 . C ? ATOM 388 C C . THR THR THR A A 51 51 . 24.953 -10.118 -3.885 1.00 6.43 1 . C ? ATOM 389 O O . THR THR THR A A 51 51 . 25.381 -10.136 -2.720 1.00 7.87 1 . O ? ATOM 390 CB CB . THR THR THR A A 51 51 . 25.763 -12.309 -4.747 1.00 6.56 1 . C ? ATOM 391 OG1 OG1 . THR THR THR A A 51 51 . 26.400 -12.955 -5.851 1.00 7.88 1 . O ? ATOM 392 CG2 CG2 . THR THR THR A A 51 51 . 24.345 -12.844 -4.596 1.00 9.39 1 . C ? ATOM 393 N N . PHE PHE PHE A A 52 52 . 23.810 -9.545 -4.242 1.00 5.30 1 . N ? ATOM 394 CA CA . PHE PHE PHE A A 52 52 . 22.807 -9.018 -3.330 1.00 3.72 1 . C ? ATOM 395 C C . PHE PHE PHE A A 52 52 . 21.711 -10.058 -3.132 1.00 5.15 1 . C ? ATOM 396 O O . PHE PHE PHE A A 52 52 . 21.375 -10.808 -4.056 1.00 5.07 1 . O ? ATOM 397 CB CB . PHE PHE PHE A A 52 52 . 22.133 -7.762 -3.880 1.00 4.13 1 . C ? ATOM 398 CG CG . PHE PHE PHE A A 52 52 . 23.060 -6.597 -4.109 1.00 4.21 1 . C ? ATOM 399 CD2 CD2 . PHE PHE PHE A A 52 52 . 23.146 -5.578 -3.176 1.00 7.05 1 . C ? ATOM 400 CD1 CD1 . PHE PHE PHE A A 52 52 . 23.819 -6.516 -5.267 1.00 4.19 1 . C ? ATOM 401 CE2 CE2 . PHE PHE PHE A A 52 52 . 23.977 -4.486 -3.386 1.00 5.51 1 . C ? ATOM 402 CE1 CE1 . PHE PHE PHE A A 52 52 . 24.653 -5.451 -5.490 1.00 5.83 1 . C ? ATOM 403 CZ CZ . PHE PHE PHE A A 52 52 . 24.746 -4.432 -4.552 1.00 4.51 1 . C ? ATOM 404 N N . THR THR THR A A 53 53 . 21.118 -10.069 -1.934 1.00 4.16 1 . N ? ATOM 405 CA CA . THR THR THR A A 53 53 . 19.855 -10.772 -1.734 1.00 3.11 1 . C ? ATOM 406 C C . THR THR THR A A 53 53 . 18.863 -9.836 -1.058 1.00 5.63 1 . C ? ATOM 407 O O . THR THR THR A A 53 53 . 19.239 -8.947 -0.287 1.00 4.94 1 . O ? ATOM 408 CB CB . THR THR THR A A 53 53 . 20.003 -12.079 -0.897 1.00 7.78 1 . C ? ATOM 409 OG1 OG1 . THR THR THR A A 53 53 . 20.088 -11.760 0.494 1.00 9.02 1 . O ? ATOM 410 CG2 CG2 . THR THR THR A A 53 53 . 21.252 -12.883 -1.312 1.00 9.56 1 . C ? ATOM 411 N N . VAL VAL VAL A A 54 54 . 17.586 -10.021 -1.372 1.00 6.13 1 . N ? ATOM 412 CA CA . VAL VAL VAL A A 54 54 . 16.511 -9.292 -0.707 1.00 5.54 1 . C ? ATOM 413 C C . VAL VAL VAL A A 54 54 . 15.425 -10.301 -0.359 1.00 5.15 1 . C ? ATOM 414 O O . VAL VAL VAL A A 54 54 . 15.049 -11.135 -1.192 1.00 5.57 1 . O ? ATOM 415 CB CB . VAL VAL VAL A A 54 54 . 15.945 -8.139 -1.565 1.00 4.85 1 . C ? ATOM 416 CG1 CG1 . VAL VAL VAL A A 54 54 . 15.389 -8.654 -2.902 1.00 7.42 1 . C ? ATOM 417 CG2 CG2 . VAL VAL VAL A A 54 54 . 14.851 -7.400 -0.810 1.00 6.02 1 . C ? ATOM 418 N N . THR THR THR A A 55 55 . 14.964 -10.256 0.884 1.00 6.00 1 . N ? ATOM 419 CA CA . THR THR THR A A 55 55 . 14.029 -11.243 1.413 1.00 7.03 1 . C ? ATOM 420 C C . THR THR THR A A 55 55 . 12.872 -10.507 2.060 1.00 7.10 1 . C ? ATOM 421 O O . THR THR THR A A 55 55 . 13.085 -9.608 2.881 1.00 9.03 1 . O ? ATOM 422 CB CB . THR THR THR A A 55 55 . 14.701 -12.163 2.432 1.00 11.56 1 . C ? ATOM 423 OG1 OG1 . THR THR THR A A 55 55 . 15.800 -12.830 1.810 1.00 10.91 1 . O ? ATOM 424 CG2 CG2 . THR THR THR A A 55 55 . 13.704 -13.206 2.950 1.00 10.54 1 . C ? ATOM 425 N N . GLU GLU GLU A A 56 56 . 11.658 -10.860 1.653 1.00 7.51 1 . N ? ATOM 426 CA CA . GLU GLU GLU A A 56 56 . 10.462 -10.191 2.137 1.00 6.21 1 . C ? ATOM 427 C C . GLU GLU GLU A A 56 56 . 10.434 -10.201 3.643 1.00 6.23 1 . C ? ATOM 428 O O . GLU GLU GLU A A 56 56 . 10.687 -11.244 4.245 1.00 6.70 1 . O ? ATOM 429 CB CB . GLU GLU GLU A A 56 56 . 9.212 -10.877 1.596 1.00 9.23 1 . C ? ATOM 430 CG CG . GLU GLU GLU A A 56 56 . 7.924 -10.194 2.002 1.00 10.75 1 . C ? ATOM 431 CD CD . GLU GLU GLU A A 56 56 . 7.681 -8.885 1.262 1.00 17.29 1 . C ? ATOM 432 OE1 OE1 . GLU GLU GLU A A 56 56 . 8.216 -8.692 0.143 1.00 12.69 1 . O ? ATOM 433 OE2 OE2 . GLU GLU GLU A A 56 56 . 6.952 -8.037 1.816 1.00 20.28 1 . O ? ATOM 434 OXT OXT . GLU GLU GLU A A 56 56 . 10.151 -9.184 4.275 1.00 11.52 1 . O ? HETATM 435 O3 O3 . GOL GOL GOL B . 1 1 . 9.450 -22.272 -0.219 1.00 11.69 1 . O ? HETATM 436 HO3 HO3 . GOL GOL GOL B . 1 1 . 9.441 -23.155 0.205 1.00 14.02 1 . H ? HETATM 437 C3 C3 . GOL GOL GOL B . 1 1 . 8.155 -21.968 -0.701 1.00 11.74 1 . C ? HETATM 438 H31 H31 . GOL GOL GOL B . 1 1 . 7.795 -21.050 -0.236 1.00 14.09 1 . H ? HETATM 439 H32 H32 . GOL GOL GOL B . 1 1 . 7.467 -22.773 -0.442 1.00 14.09 1 . H ? HETATM 440 C2 C2 . GOL GOL GOL B . 1 1 . 8.201 -21.795 -2.215 1.00 6.58 1 . C ? HETATM 441 H2 H2 . GOL GOL GOL B . 1 1 . 8.502 -22.741 -2.666 1.00 7.89 1 . H ? HETATM 442 O2 O2 . GOL GOL GOL B . 1 1 . 9.110 -20.776 -2.585 1.00 11.81 1 . O ? HETATM 443 HO2 HO2 . GOL GOL GOL B . 1 1 . 8.837 -19.930 -2.171 1.00 14.17 1 . H ? HETATM 444 C1 C1 . GOL GOL GOL B . 1 1 . 6.818 -21.428 -2.730 1.00 6.12 1 . C ? HETATM 445 H11 H11 . GOL GOL GOL B . 1 1 . 6.411 -20.607 -2.138 1.00 7.35 1 . H ? HETATM 446 H12 H12 . GOL GOL GOL B . 1 1 . 6.149 -22.283 -2.629 1.00 7.35 1 . H ? HETATM 447 O1 O1 . GOL GOL GOL B . 1 1 . 6.898 -21.044 -4.084 1.00 8.07 1 . O ? HETATM 448 HO1 HO1 . GOL GOL GOL B . 1 1 . 5.996 -20.872 -4.428 1.00 9.68 1 . H ? HETATM 449 O O . HOH HOH HOH C . 1 1 . 32.234 -1.720 -6.596 1.00 16.55 1 . O ? HETATM 450 O O . HOH HOH HOH C . 2 2 . 15.751 -1.613 -12.077 1.00 10.58 1 . O ? HETATM 451 O O . HOH HOH HOH C . 3 3 . 26.400 0.817 -14.463 1.00 19.95 1 . O ? HETATM 452 O O . HOH HOH HOH C . 4 4 . 23.466 2.524 -4.138 1.00 8.56 1 . O ? HETATM 453 O O . HOH HOH HOH C . 5 5 . 24.515 -11.280 -0.216 1.00 7.00 1 . O ? HETATM 454 O O . HOH HOH HOH C . 6 6 . 12.687 -1.907 -12.203 1.00 19.18 1 . O ? HETATM 455 O O . HOH HOH HOH C . 7 7 . 6.225 -6.307 -0.349 1.00 23.30 1 . O ? HETATM 456 O O . HOH HOH HOH C . 8 8 . 12.718 -18.359 -10.497 1.00 8.59 1 . O ? HETATM 457 O O . HOH HOH HOH C . 9 9 . 17.930 -4.669 5.201 1.00 12.35 1 . O ? HETATM 458 O O . HOH HOH HOH C . 10 10 . 17.170 2.621 -6.636 1.00 12.84 1 . O ? HETATM 459 O O . HOH HOH HOH C . 11 11 . 6.226 -10.185 -6.564 1.00 10.59 1 . O ? HETATM 460 O O . HOH HOH HOH C . 12 12 . 19.847 -2.621 4.487 1.00 17.98 1 . O ? HETATM 461 O O . HOH HOH HOH C . 13 13 . 29.943 4.951 -6.458 1.00 12.97 1 . O ? HETATM 462 O O . HOH HOH HOH C . 14 14 . 13.339 -3.585 0.529 1.00 8.64 1 . O ? HETATM 463 O O . HOH HOH HOH C . 15 15 . 30.422 1.113 -5.223 1.00 8.56 1 . O ? HETATM 464 O O . HOH HOH HOH C . 16 16 . 18.323 -6.693 -13.001 1.00 15.69 1 . O ? HETATM 465 O O . HOH HOH HOH C . 17 17 . 6.933 -11.373 -3.959 1.00 12.20 1 . O ? HETATM 466 O O . HOH HOH HOH C . 18 18 . 18.146 -8.949 9.983 1.00 18.40 1 . O ? HETATM 467 O O . HOH HOH HOH C . 19 19 . 11.819 -3.227 -1.812 1.00 13.65 1 . O ? HETATM 468 O O . HOH HOH HOH C . 20 20 . 15.638 -15.665 1.531 1.00 12.40 1 . O ? HETATM 469 O O . HOH HOH HOH C . 21 21 . 16.723 -13.673 -1.111 1.00 10.94 1 . O ? HETATM 470 O O . HOH HOH HOH C . 22 22 . 21.422 -4.811 5.395 1.00 14.14 1 . O ? HETATM 471 O O . HOH HOH HOH C . 23 23 . 32.989 3.480 -7.183 1.00 14.94 1 . O ? HETATM 472 O O . HOH HOH HOH C . 24 24 . 27.804 -11.591 -9.670 1.00 16.05 1 . O ? HETATM 473 O O . HOH HOH HOH C . 25 25 . 32.607 -12.484 1.494 1.00 22.35 1 . O ? HETATM 474 O O . HOH HOH HOH C . 26 26 . 31.067 -10.682 -11.342 1.00 22.13 1 . O ? HETATM 475 O O . HOH HOH HOH C . 27 27 . 15.542 -17.226 -5.057 1.00 25.06 1 . O ? HETATM 476 O O . HOH HOH HOH C . 28 28 . 5.737 -13.792 -3.202 1.00 7.78 1 . O ? HETATM 477 O O . HOH HOH HOH C . 29 29 . 31.504 -15.207 -0.399 1.00 20.80 1 . O ? HETATM 478 O O . HOH HOH HOH C . 30 30 . 6.660 -1.942 -4.301 1.00 16.70 1 . O ? HETATM 479 O O . HOH HOH HOH C . 31 31 . 22.506 -8.684 -16.897 1.00 17.62 1 . O ? HETATM 480 O O . HOH HOH HOH C . 32 32 . 23.453 -1.991 -14.778 1.00 17.09 1 . O ? HETATM 481 O O . HOH HOH HOH C . 33 33 . 15.605 -16.691 4.033 1.00 14.17 1 . O ? HETATM 482 O O . HOH HOH HOH C . 34 34 . 14.059 -1.879 -2.802 1.00 8.31 1 . O ? HETATM 483 O O . HOH HOH HOH C . 35 35 . 4.359 -14.805 -0.206 1.00 11.24 1 . O ? HETATM 484 O O . HOH HOH HOH C . 36 36 . 4.203 -7.908 -3.009 1.00 24.36 1 . O ? HETATM 485 O O . HOH HOH HOH C . 37 37 . 15.850 4.554 -8.318 1.00 25.03 1 . O ? HETATM 486 O O . HOH HOH HOH C . 38 38 . 19.826 -14.394 1.996 1.00 28.14 1 . O ? HETATM 487 O O . HOH HOH HOH C . 39 39 . 23.136 -4.832 -17.651 1.00 14.95 1 . O ? HETATM 488 O O . HOH HOH HOH C . 40 40 . 18.353 3.370 -4.160 1.00 27.17 1 . O ? HETATM 489 O O . HOH HOH HOH C . 41 41 . 17.382 -16.183 -0.676 1.00 16.11 1 . O ? HETATM 490 O O . HOH HOH HOH C . 42 42 . 22.656 -1.469 -17.406 1.00 28.14 1 . O ? HETATM 491 O O . HOH HOH HOH C . 43 43 . 10.951 -9.066 -13.980 1.00 23.98 1 . O ? HETATM 492 O O . HOH HOH HOH C . 44 44 . 19.751 -16.538 0.243 1.00 27.82 1 . O ? HETATM 493 O O . HOH HOH HOH C . 45 45 . 14.026 -21.349 -14.018 1.00 18.53 1 . O ? HETATM 494 O O . HOH HOH HOH C . 46 46 . 17.994 -11.153 2.113 1.00 5.85 1 . O ? HETATM 495 O O . HOH HOH HOH C . 47 47 . 20.582 2.342 -3.496 1.00 21.55 1 . O ? HETATM 496 O O . HOH HOH HOH C . 48 48 . 16.258 -17.466 -1.777 1.00 28.17 1 . O ? HETATM 497 O O . HOH HOH HOH C . 49 49 . 4.049 -9.370 -5.370 1.00 17.30 1 . O ? HETATM 498 O O . HOH HOH HOH C . 50 50 . 4.741 -6.758 -9.211 1.00 31.51 1 . O ? HETATM 499 O O . HOH HOH HOH C . 51 51 . 15.474 -20.080 -0.990 1.00 27.73 1 . O ? HETATM 500 O O . HOH HOH HOH C . 52 52 . 24.070 6.160 -11.753 1.00 30.53 1 . O ? HETATM 501 O O . HOH HOH HOH C . 53 53 . 25.358 6.700 -5.932 1.00 23.74 1 . O ? HETATM 502 O O . HOH HOH HOH C . 54 54 . 16.333 -2.807 -14.459 1.00 21.39 1 . O ? HETATM 503 O O . HOH HOH HOH C . 55 55 . 16.036 0.764 -12.885 1.00 20.69 1 . O ? HETATM 504 O O . HOH HOH HOH C . 56 56 . 19.758 2.547 -14.051 1.00 18.78 1 . O ? HETATM 505 O O . HOH HOH HOH C . 57 57 . 18.345 2.173 -11.416 1.00 17.19 1 . O ? HETATM 506 O O . HOH HOH HOH C . 58 58 . 21.941 -2.676 -18.494 1.00 27.49 1 . O ? HETATM 507 O O . HOH HOH HOH C . 59 59 . 6.691 -8.659 -14.830 1.00 23.98 1 . O ? HETATM 508 O O . HOH HOH HOH C . 60 60 . 23.649 4.734 3.486 1.00 19.65 1 . O ? HETATM 509 O O . HOH HOH HOH C . 61 61 . 15.225 7.113 -1.553 1.00 22.58 1 . O ? HETATM 510 O O . HOH HOH HOH C . 62 62 . 12.419 10.719 1.186 1.00 21.13 1 . O ? HETATM 511 O O . HOH HOH HOH C . 63 63 . 17.773 1.331 -15.439 1.00 27.33 1 . O ? # _atom_sites.entry_id UNNAMED _atom_sites.fract_transf_matrix[1][1] 0.021887 _atom_sites.fract_transf_matrix[1][2] 0.012636 _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] 0.025273 _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] 0.021004 _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 45.690 _cell.length_b 45.690 _cell.length_c 47.611 _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 7 06:29:30 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 2019-11-07 Time 22:19:58 IST +0530 (1573145398.46 s) REMARK PHENIX refinement REMARK REMARK ****************** INPUT FILES AND LABELS ****************************** REMARK Reflections: REMARK file name : /backup/Puja/JC/JC2/GB1_VT/Refine_26/VTXDS_ASCII_scaled2.mtz REMARK labels : ['IMEAN_XDSdataset,SIGIMEAN_XDSdataset'] REMARK R-free flags: REMARK file name : /backup/Puja/JC/JC2/GB1_VT/Refine_26/VTXDS_ASCII_scaled2.mtz REMARK label : FreeR_flag REMARK test_flag_value: 0 REMARK Model file name(s): REMARK /backup/Puja/JC/JC2/GB1_VT/Refine_26/Refine_8/Refine_26_refine_8.pdb REMARK REMARK ******************** REFINEMENT SUMMARY: QUICK FACTS ******************* REMARK Start: r_work = 0.1668 r_free = 0.1884 bonds = 0.007 angles = 0.787 REMARK Final: r_work = 0.1662 r_free = 0.1865 bonds = 0.007 angles = 0.792 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_bss: bulk solvent correction and/or (anisotropic) scaling REMARK 1_xyz: refinement of coordinates REMARK 1_adp: refinement of ADPs (Atomic Displacement Parameters) REMARK 1_occ: refinement of occupancies REMARK ------------------------------------------------------------------------ REMARK stage r-work r-free bonds angles b_min b_max b_ave n_water shift REMARK 0 : 0.2431 0.1998 0.007 0.79 2.7 44.8 10.7 63 0.000 REMARK 1_bss: 0.1668 0.1884 0.007 0.79 2.7 44.8 10.7 63 0.000 REMARK 1_settarget: 0.1668 0.1884 0.007 0.79 2.7 44.8 10.7 63 0.000 REMARK 1_nqh: 0.1668 0.1884 0.007 0.79 2.7 44.8 10.7 63 0.000 REMARK 1_weight: 0.1668 0.1884 0.007 0.79 2.7 44.8 10.7 63 0.000 REMARK 1_checkH: 0.1668 0.1884 0.007 0.79 2.7 44.8 10.7 63 0.000 REMARK 1_xyzrec: 0.1675 0.1893 0.004 0.62 2.7 44.8 10.7 63 0.049 REMARK 1_checkH: 0.1675 0.1893 0.004 0.62 2.7 44.8 10.7 63 0.049 REMARK 1_regHxyz: 0.1675 0.1893 0.004 0.62 2.7 44.8 10.7 63 0.049 REMARK 1_adp: 0.1708 0.1918 0.004 0.62 4.4 42.9 11.1 63 0.049 REMARK 1_regHadp: 0.1708 0.1918 0.004 0.62 4.4 42.9 11.1 63 0.049 REMARK 2_bss: 0.1701 0.1902 0.004 0.62 4.1 42.6 10.8 63 0.049 REMARK 2_settarget: 0.1701 0.1902 0.004 0.62 4.1 42.6 10.8 63 0.049 REMARK 2_updatecdl: 0.1701 0.1902 0.004 0.63 4.1 42.6 10.8 63 0.049 REMARK 2_nqh: 0.1701 0.1902 0.004 0.63 4.1 42.6 10.8 63 0.049 REMARK 2_weight: 0.1701 0.1902 0.004 0.63 4.1 42.6 10.8 63 0.049 REMARK 2_checkH: 0.1701 0.1902 0.004 0.63 4.1 42.6 10.8 63 0.049 REMARK 2_xyzrec: 0.1689 0.1866 0.006 0.76 4.1 42.6 10.8 63 0.025 REMARK 2_checkH: 0.1689 0.1866 0.006 0.76 4.1 42.6 10.8 63 0.025 REMARK 2_regHxyz: 0.1689 0.1866 0.006 0.76 4.1 42.6 10.8 63 0.025 REMARK 2_adp: 0.1658 0.1859 0.006 0.76 3.2 45.1 11.1 63 0.025 REMARK 2_regHadp: 0.1658 0.1859 0.006 0.76 3.2 45.1 11.1 63 0.025 REMARK 3_bss: 0.1659 0.1854 0.006 0.76 3.2 45.1 11.2 63 0.025 REMARK 3_settarget: 0.1659 0.1854 0.006 0.76 3.2 45.1 11.2 63 0.025 REMARK 3_updatecdl: 0.1659 0.1854 0.006 0.75 3.2 45.1 11.2 63 0.025 REMARK 3_nqh: 0.1659 0.1854 0.006 0.75 3.2 45.1 11.2 63 0.025 REMARK 3_weight: 0.1659 0.1854 0.006 0.75 3.2 45.1 11.2 63 0.025 REMARK 3_checkH: 0.1659 0.1854 0.006 0.75 3.2 45.1 11.2 63 0.025 REMARK 3_xyzrec: 0.1661 0.1859 0.007 0.79 3.2 45.1 11.2 63 0.018 REMARK 3_checkH: 0.1661 0.1859 0.007 0.79 3.2 45.1 11.2 63 0.018 REMARK 3_regHxyz: 0.1661 0.1860 0.007 0.79 3.2 45.1 11.2 63 0.018 REMARK 3_adp: 0.1662 0.1864 0.007 0.79 3.1 45.4 11.3 63 0.018 REMARK 3_regHadp: 0.1662 0.1864 0.007 0.79 3.1 45.4 11.3 63 0.018 REMARK end: 0.1662 0.1865 0.007 0.79 3.1 45.4 11.3 63 0.018 REMARK ------------------------------------------------------------------------ REMARK MODEL CONTENT. REMARK ELEMENT ATOM RECORD COUNT OCCUPANCY SUM REMARK H 8 8.00 REMARK C 274 274.00 REMARK O 163 163.00 REMARK N 66 66.00 REMARK TOTAL 511 511.00 REMARK ----------------------------------------------------------------------- REMARK r_free_flags.md5.hexdigest 9fe56e5977d56e2a33b65f860a0db85d 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) : 1.842 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.398 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.35 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.66 REMARK 3 NUMBER OF REFLECTIONS : 5224 REMARK 3 NUMBER OF REFLECTIONS (NON-ANOMALOUS) : 5224 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.1674 REMARK 3 R VALUE (WORKING SET) : 0.1662 REMARK 3 FREE R VALUE : 0.1865 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.55 REMARK 3 FREE R VALUE TEST SET COUNT : 290 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE CCWORK CCFREE REMARK 3 1 20.3997 - 2.3198 1.00 2541 130 0.1710 0.1661 0.944 0.946 REMARK 3 2 2.3198 - 1.8417 0.99 2393 160 0.1572 0.2134 0.937 0.880 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) : 0.16 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 13.14 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 0.035 445 REMARK 3 ANGLE : 0.792 5.341 605 REMARK 3 CHIRALITY : 0.054 0.237 72 REMARK 3 PLANARITY : 0.004 0.010 77 REMARK 3 DIHEDRAL : 9.764 57.164 255 REMARK 3 MIN NONBONDED DISTANCE : 1.703 REMARK 3 REMARK 3 MOLPROBITY STATISTICS. REMARK 3 ALL-ATOM CLASHSCORE : 1.17 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 : 10.74 REMARK 3 RMS(B_ISO_OR_EQUIVALENT_BONDED) : 3.31 REMARK 3 ATOMS NUMBER OF ATOMS REMARK 3 ISO. ANISO. REMARK 3 ALL : 511 0 REMARK 3 ALL (NO H) : 503 0 REMARK 3 SOLVENT : 63 0 REMARK 3 NON-SOLVENT : 440 0 REMARK 3 HYDROGENS : 8 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(dV)TLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE' _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 0.240 _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 ? # _pdbx_crystal_alignment.crystal_id 1 _pdbx_crystal_alignment.oscillation_range ? _pdbx_crystal_alignment.oscillation_start ? _pdbx_crystal_alignment.oscillation_end ? _pdbx_crystal_alignment.xbeam ? _pdbx_crystal_alignment.xbeam_esd ? _pdbx_crystal_alignment.ybeam ? _pdbx_crystal_alignment.ybeam_esd ? _pdbx_crystal_alignment.crysx_spindle ? _pdbx_crystal_alignment.crysx_spindle_esd ? _pdbx_crystal_alignment.crysy_vertical ? _pdbx_crystal_alignment.crysy_vertical_esd ? _pdbx_crystal_alignment.crysz_beam ? _pdbx_crystal_alignment.crysz_beam_esd ? _pdbx_crystal_alignment.crystal_to_detector_distance ? _pdbx_crystal_alignment.crystal_to_detector_distance_esd ? _pdbx_crystal_alignment.crossfire_y ? _pdbx_crystal_alignment.crossfire_y_esd ? _pdbx_crystal_alignment.crossfire_x ? _pdbx_crystal_alignment.crossfire_x_esd ? _pdbx_crystal_alignment.crossfire_xy ? _pdbx_crystal_alignment.crossfire_xy_esd ? # _refine.entry_id UNNAMED _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.ls_d_res_high 1.8420 _refine.ls_d_res_low 20.3980 _refine.pdbx_ls_sigma_F 1.350 _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.ls_percent_reflns_obs 99.6600 _refine.ls_number_reflns_obs 5224 _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 0.1674 _refine.ls_R_factor_R_work 0.1662 _refine.ls_wR_factor_R_work ? _refine.ls_R_factor_R_free 0.1865 _refine.ls_wR_factor_R_free ? _refine.ls_percent_reflns_R_free 5.5500 _refine.ls_number_reflns_R_free 290 _refine.ls_number_reflns_R_work 4934 _refine.ls_R_factor_R_free_error ? _refine.B_iso_mean 11.2493 _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 0.1600 _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 45.410 _refine.B_iso_min 3.110 _refine.pdbx_overall_phase_error 13.1400 _refine.occupancy_max ? _refine.occupancy_min ? # _refine_hist.cycle_id final _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.d_res_high 1.84 _refine_hist.d_res_low 20.40 _refine_hist.pdbx_number_atoms_ligand 14 _refine_hist.number_atoms_solvent 63 _refine_hist.number_atoms_total 511 _refine_hist.pdbx_number_residues_total 56 _refine_hist.pdbx_B_iso_mean_ligand 10.33 _refine_hist.pdbx_B_iso_mean_solvent 18.26 # 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 445 0.007 ? ? ? 'X-RAY DIFFRACTION' f_angle_d 605 0.792 ? ? ? 'X-RAY DIFFRACTION' f_chiral_restr 72 0.054 ? ? ? 'X-RAY DIFFRACTION' f_plane_restr 77 0.004 ? ? ? 'X-RAY DIFFRACTION' f_dihedral_angle_d 255 9.764 ? ? ? # 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 1.8417 2.3198 2 99.0000 2393 ? 0.1572 0.2134 ? 160 0.0000 2553 ? 'X-RAY DIFFRACTION' 2.3198 20.3997 2 100.0000 2541 ? 0.1710 0.1661 ? 130 0.0000 2671 ? '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 47.610 _reflns.d_resolution_high 1.840 _reflns.number_obs 5245 _reflns.number_all ? _reflns.percent_possible_obs 99.700 _reflns.pdbx_Rmerge_I_obs 0.025 _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_sigmaI 58.300 _reflns.B_iso_Wilson_estimate 10.740 _reflns.pdbx_redundancy 6.900 _reflns.pdbx_Rrim_I_all 0.027 _reflns.pdbx_Rpim_I_all 0.010 _reflns.pdbx_CC_half 1.000 _reflns.pdbx_netI_over_av_sigmaI ? _reflns.pdbx_number_measured_all 36249 _reflns.pdbx_scaling_rejects ? _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 1.840 1.880 ? 1496 313 ? 0.042 ? ? ? 4.800 ? 25.900 ? ? ? ? ? ? 95.800 0.047 0.021 0.998 ? 1 2 9.020 47.610 ? 314 61 ? 0.017 ? ? ? 5.100 ? 65.800 ? ? ? ? ? ? 97.200 0.018 0.007 1.000 ? # 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 HKL-2000 ? ? package 'Zbyszek Otwinowski' hkl@hkl-xray.com 'data reduction' http://www.hkl-xray.com/ ? 2 Aimless 0.5.21 10/12/15 program 'Phil Evans' ? 'data scaling' http://www.mrc-lmb.cam.ac.uk/harry/pre/aimless.html ? 3 PHENIX 1.10.1_2155 ? package 'Paul D. Adams' PDAdams@lbl.gov refinement http://www.phenix-online.org/ C++ 4 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 #