USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 103 hydrogens (95 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 2 DTY H2 : A 2 DTY N : A 1 CYS C :(H bumps) USER MOD NoAdj-H: A 3 DLY H2 : A 3 DLY N : A 2 DTY C :(H bumps) USER MOD NoAdj-H: A 4 DLE H2 : A 4 DLE N : A 3 DLY C :(H bumps) USER MOD NoAdj-H: A 4 DLE H : A 4 DLE N : A 3 DLY C :(H bumps) USER MOD NoAdj-H: A 5 DAL H : A 5 DAL N : A 4 DLE C :(H bumps) USER MOD NoAdj-H: A 6 DGL H2 : A 6 DGL N : A 5 DAL C :(H bumps) USER MOD NoAdj-H: A 6 DGL H : A 6 DGL N : A 5 DAL C :(H bumps) USER MOD NoAdj-H: A 8 DAS H2 : A 8 DAS N : A 7 GLY C :(H bumps) USER MOD NoAdj-H: A 9 DLY H2 : A 9 DLY N : A 8 DAS C :(H bumps) USER MOD NoAdj-H: A 10 DTY H2 : A 10 DTY N : A 9 DLY C :(H bumps) USER MOD NoAdj-H: A 11 DTY H2 : A 11 DTY N : A 10 DTY C :(H bumps) USER MOD NoAdj-H: A 11 DTY H : A 11 DTY N : A 10 DTY C :(H bumps) USER MOD NoAdj-H: A 12 DIL H2 : A 12 DIL N : A 11 DTY C :(H bumps) USER MOD NoAdj-H: A 13 DCY H2 : A 13 DCY N : A 12 DIL C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 165:sc= 1.85 (180deg=1.28) USER MOD Single : A 2 DTY OH : rot 180:sc= 0 USER MOD Single : A 6 DGL OE2 : rot 180:sc= 0 USER MOD Single : A 8 DAS OD2 : rot 165:sc= 0 USER MOD Single : A 10 DTY OH : rot 140:sc= -0.97 USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.232 -6.820 3.758 1.00 0.00 N ATOM 2 CA CYS A 1 2.190 -6.098 2.938 1.00 0.00 C ATOM 3 C CYS A 1 1.429 -5.053 2.120 1.00 0.00 C ATOM 4 O CYS A 1 0.205 -4.964 2.204 1.00 0.00 O ATOM 5 CB CYS A 1 2.997 -7.043 2.048 1.00 0.00 C ATOM 6 SG CYS A 1 3.334 -8.607 2.936 1.00 0.00 S ATOM 0 H1 CYS A 1 1.673 -7.688 4.124 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.934 -6.220 4.554 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.402 -7.070 3.183 1.00 0.00 H new ATOM 0 HA CYS A 1 2.918 -5.598 3.577 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.447 -7.248 1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.936 -6.570 1.759 1.00 0.00 H new HETATM 12 N DTY A 2 2.186 -4.287 1.348 1.00 0.00 N HETATM 13 CA DTY A 2 1.598 -3.251 0.516 1.00 0.00 C HETATM 14 C DTY A 2 2.463 -1.989 0.520 1.00 0.00 C HETATM 15 O DTY A 2 3.686 -2.069 0.419 1.00 0.00 O HETATM 16 CB DTY A 2 1.558 -3.823 -0.903 1.00 0.00 C HETATM 17 CG DTY A 2 2.864 -4.488 -1.343 1.00 0.00 C HETATM 18 CD1 DTY A 2 3.043 -5.844 -1.160 1.00 0.00 C HETATM 19 CD2 DTY A 2 3.863 -3.732 -1.923 1.00 0.00 C HETATM 20 CE1 DTY A 2 4.272 -6.470 -1.574 1.00 0.00 C HETATM 21 CE2 DTY A 2 5.091 -4.358 -2.338 1.00 0.00 C HETATM 22 CZ DTY A 2 5.236 -5.697 -2.142 1.00 0.00 C HETATM 23 OH DTY A 2 6.396 -6.288 -2.533 1.00 0.00 O HETATM 0 HH DTY A 2 6.991 -5.614 -2.923 1.00 0.00 H new HETATM 0 HE2 DTY A 2 5.887 -3.773 -2.799 1.00 0.00 H new HETATM 0 HE1 DTY A 2 4.426 -7.540 -1.435 1.00 0.00 H new HETATM 0 HD2 DTY A 2 3.722 -2.661 -2.067 1.00 0.00 H new HETATM 0 HD1 DTY A 2 2.254 -6.441 -0.702 1.00 0.00 H new HETATM 0 HB3 DTY A 2 0.751 -4.553 -0.967 1.00 0.00 H new HETATM 0 HB2 DTY A 2 1.318 -3.021 -1.601 1.00 0.00 H new HETATM 0 HA DTY A 2 0.610 -2.977 0.885 1.00 0.00 H new HETATM 0 H DTY A 2 3.064 -4.112 1.836 1.00 0.00 H new HETATM 33 N DLY A 3 1.793 -0.852 0.638 1.00 0.00 N HETATM 34 CA DLY A 3 2.484 0.426 0.657 1.00 0.00 C HETATM 35 C DLY A 3 1.636 1.471 -0.070 1.00 0.00 C HETATM 36 O DLY A 3 0.429 1.557 0.149 1.00 0.00 O HETATM 37 CB DLY A 3 2.847 0.818 2.091 1.00 0.00 C HETATM 38 CG DLY A 3 2.740 -0.384 3.032 1.00 0.00 C HETATM 39 CD DLY A 3 1.277 -0.706 3.345 1.00 0.00 C HETATM 40 CE DLY A 3 1.058 -2.216 3.452 1.00 0.00 C HETATM 41 NZ DLY A 3 0.894 -2.616 4.868 1.00 0.00 N HETATM 0 HZ2 DLY A 3 0.739 -3.596 5.107 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 0.936 -1.912 5.605 1.00 0.00 H new HETATM 0 HG3 DLY A 3 3.218 -1.251 2.576 1.00 0.00 H new HETATM 0 HG2 DLY A 3 3.276 -0.175 3.958 1.00 0.00 H new HETATM 0 HE3 DLY A 3 0.174 -2.503 2.882 1.00 0.00 H new HETATM 0 HE2 DLY A 3 1.905 -2.744 3.014 1.00 0.00 H new HETATM 0 HD3 DLY A 3 0.987 -0.226 4.280 1.00 0.00 H new HETATM 0 HD2 DLY A 3 0.636 -0.297 2.564 1.00 0.00 H new HETATM 0 HB3 DLY A 3 3.861 1.216 2.117 1.00 0.00 H new HETATM 0 HB2 DLY A 3 2.184 1.613 2.433 1.00 0.00 H new HETATM 0 HA DLY A 3 3.431 0.355 0.121 1.00 0.00 H new HETATM 0 H DLY A 3 0.884 -0.934 0.182 1.00 0.00 H new HETATM 54 N DLE A 4 2.302 2.238 -0.921 1.00 0.00 N HETATM 55 CA DLE A 4 1.624 3.273 -1.683 1.00 0.00 C HETATM 56 CB DLE A 4 1.372 2.806 -3.118 1.00 0.00 C HETATM 57 CG DLE A 4 1.270 1.294 -3.322 1.00 0.00 C HETATM 58 CD1 DLE A 4 0.186 0.692 -2.426 1.00 0.00 C HETATM 59 CD2 DLE A 4 2.627 0.618 -3.113 1.00 0.00 C HETATM 60 C DLE A 4 2.424 4.575 -1.590 1.00 0.00 C HETATM 61 O DLE A 4 3.642 4.547 -1.418 1.00 0.00 O HETATM 0 HD23 DLE A 4 3.347 1.018 -3.827 1.00 0.00 H new HETATM 0 HD22 DLE A 4 2.977 0.810 -2.099 1.00 0.00 H new HETATM 0 HD21 DLE A 4 2.525 -0.457 -3.264 1.00 0.00 H new HETATM 0 HD13 DLE A 4 0.427 0.888 -1.381 1.00 0.00 H new HETATM 0 HD12 DLE A 4 -0.777 1.143 -2.667 1.00 0.00 H new HETATM 0 HD11 DLE A 4 0.134 -0.384 -2.591 1.00 0.00 H new HETATM 0 HG DLE A 4 0.975 1.109 -4.355 1.00 0.00 H new HETATM 0 HB3 DLE A 4 0.448 3.264 -3.471 1.00 0.00 H new HETATM 0 HB2 DLE A 4 2.176 3.184 -3.749 1.00 0.00 H new HETATM 0 HA DLE A 4 0.639 3.473 -1.261 1.00 0.00 H new HETATM 73 N DAL A 5 1.707 5.683 -1.711 1.00 0.00 N HETATM 74 CA DAL A 5 2.335 6.992 -1.643 1.00 0.00 C HETATM 75 CB DAL A 5 3.428 6.979 -0.573 1.00 0.00 C HETATM 76 C DAL A 5 1.266 8.051 -1.372 1.00 0.00 C HETATM 77 O DAL A 5 0.082 7.735 -1.284 1.00 0.00 O HETATM 0 HB3 DAL A 5 2.987 6.737 0.394 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.178 6.230 -0.828 1.00 0.00 H new HETATM 0 HB1 DAL A 5 3.899 7.961 -0.522 1.00 0.00 H new HETATM 0 HA DAL A 5 2.811 7.239 -2.592 1.00 0.00 H new HETATM 0 H2 DAL A 5 0.952 5.513 -2.376 1.00 0.00 H new HETATM 83 N DGL A 6 1.724 9.289 -1.248 1.00 0.00 N HETATM 84 CA DGL A 6 0.822 10.398 -0.989 1.00 0.00 C HETATM 85 C DGL A 6 0.059 10.168 0.316 1.00 0.00 C HETATM 86 O DGL A 6 -1.114 10.525 0.425 1.00 0.00 O HETATM 87 CB DGL A 6 1.582 11.726 -0.953 1.00 0.00 C HETATM 88 CG DGL A 6 2.899 11.625 -1.726 1.00 0.00 C HETATM 89 CD DGL A 6 2.686 10.961 -3.087 1.00 0.00 C HETATM 90 OE1 DGL A 6 3.287 9.914 -3.367 1.00 0.00 O HETATM 91 OE2 DGL A 6 1.862 11.574 -3.870 1.00 0.00 O HETATM 0 HG3 DGL A 6 3.320 12.621 -1.865 1.00 0.00 H new HETATM 0 HG2 DGL A 6 3.622 11.051 -1.146 1.00 0.00 H new HETATM 0 HE2 DGL A 6 1.789 11.084 -4.716 1.00 0.00 H new HETATM 0 HB3 DGL A 6 0.964 12.515 -1.382 1.00 0.00 H new HETATM 0 HB2 DGL A 6 1.784 12.006 0.081 1.00 0.00 H new HETATM 0 HA DGL A 6 0.100 10.452 -1.804 1.00 0.00 H new ATOM 99 N GLY A 7 0.754 9.572 1.275 1.00 0.00 N ATOM 100 CA GLY A 7 0.156 9.289 2.568 1.00 0.00 C ATOM 101 C GLY A 7 -0.004 7.783 2.781 1.00 0.00 C ATOM 102 O GLY A 7 0.066 7.301 3.911 1.00 0.00 O ATOM 0 H GLY A 7 1.726 9.278 1.181 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.778 9.708 3.359 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.817 9.775 2.637 1.00 0.00 H new HETATM 106 N DAS A 8 -0.214 7.080 1.678 1.00 0.00 N HETATM 107 CA DAS A 8 -0.384 5.639 1.730 1.00 0.00 C HETATM 108 C DAS A 8 -1.048 5.160 0.437 1.00 0.00 C HETATM 109 O DAS A 8 -0.961 5.827 -0.593 1.00 0.00 O HETATM 110 CB DAS A 8 0.966 4.929 1.858 1.00 0.00 C HETATM 111 CG DAS A 8 2.146 5.840 2.201 1.00 0.00 C HETATM 112 OD1 DAS A 8 2.229 6.983 1.726 1.00 0.00 O HETATM 113 OD2 DAS A 8 3.016 5.327 3.004 1.00 0.00 O HETATM 0 HD2 DAS A 8 3.837 5.862 2.982 1.00 0.00 H new HETATM 0 HB3 DAS A 8 0.884 4.161 2.627 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.181 4.419 0.919 1.00 0.00 H new HETATM 0 HA DAS A 8 -1.000 5.404 2.598 1.00 0.00 H new HETATM 0 H DAS A 8 -0.524 7.601 0.858 1.00 0.00 H new HETATM 119 N DLY A 9 -1.697 4.008 0.533 1.00 0.00 N HETATM 120 CA DLY A 9 -2.375 3.434 -0.616 1.00 0.00 C HETATM 121 C DLY A 9 -3.171 2.205 -0.172 1.00 0.00 C HETATM 122 O DLY A 9 -4.350 2.312 0.160 1.00 0.00 O HETATM 123 CB DLY A 9 -3.224 4.493 -1.323 1.00 0.00 C HETATM 124 CG DLY A 9 -2.914 4.533 -2.821 1.00 0.00 C HETATM 125 CD DLY A 9 -1.444 4.873 -3.068 1.00 0.00 C HETATM 126 CE DLY A 9 -1.256 6.377 -3.280 1.00 0.00 C HETATM 127 NZ DLY A 9 0.167 6.690 -3.538 1.00 0.00 N HETATM 0 HZ2 DLY A 9 0.456 7.655 -3.700 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 0.859 5.941 -3.554 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -3.148 3.568 -3.270 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -3.549 5.273 -3.308 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -1.866 6.711 -4.119 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -1.600 6.920 -2.400 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -0.844 4.544 -2.220 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -1.084 4.331 -3.943 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -4.282 4.276 -1.172 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -3.033 5.471 -0.882 1.00 0.00 H new HETATM 0 HA DLY A 9 -1.649 3.095 -1.355 1.00 0.00 H new HETATM 0 H DLY A 9 -1.801 3.580 1.453 1.00 0.00 H new HETATM 140 N DTY A 10 -2.493 1.067 -0.180 1.00 0.00 N HETATM 141 CA DTY A 10 -3.122 -0.181 0.220 1.00 0.00 C HETATM 142 C DTY A 10 -2.135 -1.346 0.124 1.00 0.00 C HETATM 143 O DTY A 10 -1.198 -1.437 0.915 1.00 0.00 O HETATM 144 CB DTY A 10 -3.536 0.004 1.680 1.00 0.00 C HETATM 145 CG DTY A 10 -2.751 1.091 2.418 1.00 0.00 C HETATM 146 CD1 DTY A 10 -3.406 1.960 3.266 1.00 0.00 C HETATM 147 CD2 DTY A 10 -1.388 1.202 2.234 1.00 0.00 C HETATM 148 CE1 DTY A 10 -2.667 2.984 3.960 1.00 0.00 C HETATM 149 CE2 DTY A 10 -0.648 2.225 2.927 1.00 0.00 C HETATM 150 CZ DTY A 10 -1.325 3.065 3.756 1.00 0.00 C HETATM 151 OH DTY A 10 -0.627 4.031 4.411 1.00 0.00 O HETATM 0 HH DTY A 10 0.229 3.665 4.717 1.00 0.00 H new HETATM 0 HE2 DTY A 10 0.429 2.324 2.791 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -3.172 3.677 4.633 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -0.871 0.515 1.564 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -4.483 1.872 3.411 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -4.598 0.248 1.717 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -3.408 -0.942 2.206 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.969 -0.410 -0.427 1.00 0.00 H new HETATM 0 H DTY A 10 -1.516 1.075 -0.473 1.00 0.00 H new HETATM 161 N DTY A 11 -2.381 -2.210 -0.850 1.00 0.00 N HETATM 162 CA DTY A 11 -1.527 -3.367 -1.058 1.00 0.00 C HETATM 163 C DTY A 11 -2.264 -4.662 -0.714 1.00 0.00 C HETATM 164 O DTY A 11 -3.416 -4.847 -1.103 1.00 0.00 O HETATM 165 CB DTY A 11 -1.180 -3.372 -2.548 1.00 0.00 C HETATM 166 CG DTY A 11 -0.910 -4.765 -3.120 1.00 0.00 C HETATM 167 CD1 DTY A 11 0.386 -5.171 -3.366 1.00 0.00 C HETATM 168 CD2 DTY A 11 -1.963 -5.616 -3.388 1.00 0.00 C HETATM 169 CE1 DTY A 11 0.639 -6.482 -3.903 1.00 0.00 C HETATM 170 CE2 DTY A 11 -1.708 -6.928 -3.926 1.00 0.00 C HETATM 171 CZ DTY A 11 -0.420 -7.296 -4.157 1.00 0.00 C HETATM 172 OH DTY A 11 -0.180 -8.535 -4.665 1.00 0.00 O HETATM 0 HH DTY A 11 -1.030 -9.006 -4.794 1.00 0.00 H new HETATM 0 HE2 DTY A 11 -2.530 -7.610 -4.143 1.00 0.00 H new HETATM 0 HE1 DTY A 11 1.658 -6.815 -4.102 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -2.986 -5.296 -3.193 1.00 0.00 H new HETATM 0 HD1 DTY A 11 1.218 -4.499 -3.154 1.00 0.00 H new HETATM 0 HB3 DTY A 11 -2.000 -2.915 -3.103 1.00 0.00 H new HETATM 0 HB2 DTY A 11 -0.300 -2.748 -2.708 1.00 0.00 H new HETATM 0 HA DTY A 11 -0.643 -3.311 -0.423 1.00 0.00 H new HETATM 182 N DIL A 12 -1.569 -5.526 0.012 1.00 0.00 N HETATM 183 CA DIL A 12 -2.143 -6.799 0.413 1.00 0.00 C HETATM 184 C DIL A 12 -1.098 -7.602 1.190 1.00 0.00 C HETATM 185 O DIL A 12 0.031 -7.150 1.370 1.00 0.00 O HETATM 186 CB DIL A 12 -3.447 -6.580 1.182 1.00 0.00 C HETATM 187 CG1 DIL A 12 -4.495 -7.627 0.795 1.00 0.00 C HETATM 188 CG2 DIL A 12 -3.197 -6.552 2.691 1.00 0.00 C HETATM 189 CD1 DIL A 12 -5.563 -7.022 -0.117 1.00 0.00 C HETATM 0 HG23 DIL A 12 -2.762 -7.501 3.005 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -2.510 -5.740 2.931 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -4.141 -6.395 3.213 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -4.010 -8.462 0.289 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -4.964 -8.027 1.694 1.00 0.00 H new HETATM 0 HD13 DIL A 12 -6.062 -6.203 0.401 1.00 0.00 H new HETATM 0 HD12 DIL A 12 -5.094 -6.645 -1.026 1.00 0.00 H new HETATM 0 HD11 DIL A 12 -6.295 -7.787 -0.377 1.00 0.00 H new HETATM 0 HB DIL A 12 -3.847 -5.605 0.904 1.00 0.00 H new HETATM 0 HA DIL A 12 -2.412 -7.389 -0.463 1.00 0.00 H new HETATM 0 H DIL A 12 -0.606 -5.300 0.261 1.00 0.00 H new HETATM 201 N DCY A 13 -1.512 -8.781 1.631 1.00 0.00 N HETATM 202 CA DCY A 13 -0.627 -9.653 2.385 1.00 0.00 C HETATM 203 C DCY A 13 -1.371 -10.956 2.678 1.00 0.00 C HETATM 204 O DCY A 13 -1.082 -11.989 2.076 1.00 0.00 O HETATM 205 CB DCY A 13 0.689 -9.899 1.644 1.00 0.00 C HETATM 206 SG DCY A 13 2.074 -9.982 2.838 1.00 0.00 S HETATM 0 HB3 DCY A 13 0.629 -10.829 1.079 1.00 0.00 H new HETATM 0 HB2 DCY A 13 0.866 -9.099 0.925 1.00 0.00 H new HETATM 0 HA DCY A 13 -0.354 -9.174 3.325 1.00 0.00 H new HETATM 0 H DCY A 13 -2.454 -9.093 1.393 1.00 0.00 H new TER 212 DCY A 13