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+ 145:sc= 2.02 (180deg=0.898) 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 180:sc= -1.28! USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.680 -6.150 4.423 1.00 0.00 N ATOM 2 CA CYS A 1 1.816 -5.647 3.669 1.00 0.00 C ATOM 3 C CYS A 1 1.290 -4.982 2.396 1.00 0.00 C ATOM 4 O CYS A 1 0.252 -5.377 1.868 1.00 0.00 O ATOM 5 CB CYS A 1 2.824 -6.756 3.360 1.00 0.00 C ATOM 6 SG CYS A 1 2.460 -8.234 4.375 1.00 0.00 S ATOM 0 H1 CYS A 1 0.944 -7.037 4.898 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.397 -5.447 5.135 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.115 -6.327 3.776 1.00 0.00 H new ATOM 0 HA CYS A 1 2.356 -4.911 4.265 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.782 -7.012 2.301 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.836 -6.406 3.563 1.00 0.00 H new HETATM 12 N DTY A 2 2.032 -3.983 1.939 1.00 0.00 N HETATM 13 CA DTY A 2 1.653 -3.259 0.738 1.00 0.00 C HETATM 14 C DTY A 2 2.624 -2.109 0.462 1.00 0.00 C HETATM 15 O DTY A 2 3.839 -2.298 0.493 1.00 0.00 O HETATM 16 CB DTY A 2 1.739 -4.270 -0.407 1.00 0.00 C HETATM 17 CG DTY A 2 3.169 -4.671 -0.777 1.00 0.00 C HETATM 18 CD1 DTY A 2 3.688 -5.868 -0.326 1.00 0.00 C HETATM 19 CD2 DTY A 2 3.939 -3.837 -1.561 1.00 0.00 C HETATM 20 CE1 DTY A 2 5.033 -6.246 -0.674 1.00 0.00 C HETATM 21 CE2 DTY A 2 5.284 -4.215 -1.910 1.00 0.00 C HETATM 22 CZ DTY A 2 5.765 -5.401 -1.448 1.00 0.00 C HETATM 23 OH DTY A 2 7.035 -5.758 -1.777 1.00 0.00 O HETATM 0 HH DTY A 2 7.437 -5.060 -2.335 1.00 0.00 H new HETATM 0 HE2 DTY A 2 5.902 -3.566 -2.530 1.00 0.00 H new HETATM 0 HE1 DTY A 2 5.455 -7.188 -0.325 1.00 0.00 H new HETATM 0 HD2 DTY A 2 3.529 -2.892 -1.916 1.00 0.00 H new HETATM 0 HD1 DTY A 2 3.080 -6.527 0.294 1.00 0.00 H new HETATM 0 HB3 DTY A 2 1.182 -5.165 -0.130 1.00 0.00 H new HETATM 0 HB2 DTY A 2 1.251 -3.850 -1.287 1.00 0.00 H new HETATM 0 HA DTY A 2 0.656 -2.832 0.845 1.00 0.00 H new HETATM 0 H DTY A 2 2.854 -3.695 2.470 1.00 0.00 H new HETATM 33 N DLY A 3 2.052 -0.944 0.198 1.00 0.00 N HETATM 34 CA DLY A 3 2.852 0.236 -0.082 1.00 0.00 C HETATM 35 C DLY A 3 1.936 1.366 -0.555 1.00 0.00 C HETATM 36 O DLY A 3 0.749 1.386 -0.232 1.00 0.00 O HETATM 37 CB DLY A 3 3.707 0.605 1.131 1.00 0.00 C HETATM 38 CG DLY A 3 3.175 -0.063 2.401 1.00 0.00 C HETATM 39 CD DLY A 3 1.698 0.271 2.618 1.00 0.00 C HETATM 40 CE DLY A 3 0.939 -0.937 3.172 1.00 0.00 C HETATM 41 NZ DLY A 3 1.843 -1.798 3.965 1.00 0.00 N HETATM 0 HZ2 DLY A 3 1.485 -2.647 4.403 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 2.825 -1.543 4.074 1.00 0.00 H new HETATM 0 HG3 DLY A 3 3.300 -1.143 2.328 1.00 0.00 H new HETATM 0 HG2 DLY A 3 3.757 0.268 3.261 1.00 0.00 H new HETATM 0 HE3 DLY A 3 0.110 -0.599 3.794 1.00 0.00 H new HETATM 0 HE2 DLY A 3 0.508 -1.511 2.351 1.00 0.00 H new HETATM 0 HD3 DLY A 3 1.609 1.109 3.309 1.00 0.00 H new HETATM 0 HD2 DLY A 3 1.250 0.586 1.675 1.00 0.00 H new HETATM 0 HB3 DLY A 3 4.739 0.299 0.960 1.00 0.00 H new HETATM 0 HB2 DLY A 3 3.713 1.687 1.260 1.00 0.00 H new HETATM 0 HA DLY A 3 3.556 0.036 -0.889 1.00 0.00 H new HETATM 0 H DLY A 3 1.041 -0.918 0.066 1.00 0.00 H new HETATM 54 N DLE A 4 2.522 2.281 -1.314 1.00 0.00 N HETATM 55 CA DLE A 4 1.774 3.413 -1.835 1.00 0.00 C HETATM 56 CB DLE A 4 1.395 3.176 -3.298 1.00 0.00 C HETATM 57 CG DLE A 4 1.419 1.721 -3.771 1.00 0.00 C HETATM 58 CD1 DLE A 4 2.847 1.174 -3.787 1.00 0.00 C HETATM 59 CD2 DLE A 4 0.732 1.575 -5.130 1.00 0.00 C HETATM 60 C DLE A 4 2.574 4.697 -1.607 1.00 0.00 C HETATM 61 O DLE A 4 3.803 4.667 -1.558 1.00 0.00 O HETATM 0 HD23 DLE A 4 -0.306 1.899 -5.050 1.00 0.00 H new HETATM 0 HD22 DLE A 4 1.248 2.190 -5.867 1.00 0.00 H new HETATM 0 HD21 DLE A 4 0.763 0.531 -5.443 1.00 0.00 H new HETATM 0 HD13 DLE A 4 3.458 1.772 -4.464 1.00 0.00 H new HETATM 0 HD12 DLE A 4 3.266 1.222 -2.782 1.00 0.00 H new HETATM 0 HD11 DLE A 4 2.836 0.138 -4.127 1.00 0.00 H new HETATM 0 HG DLE A 4 0.853 1.120 -3.059 1.00 0.00 H new HETATM 0 HB3 DLE A 4 0.394 3.574 -3.462 1.00 0.00 H new HETATM 0 HB2 DLE A 4 2.074 3.753 -3.926 1.00 0.00 H new HETATM 0 HA DLE A 4 0.831 3.526 -1.299 1.00 0.00 H new HETATM 73 N DAL A 5 1.844 5.795 -1.471 1.00 0.00 N HETATM 74 CA DAL A 5 2.470 7.087 -1.248 1.00 0.00 C HETATM 75 CB DAL A 5 3.657 6.922 -0.297 1.00 0.00 C HETATM 76 C DAL A 5 1.426 8.068 -0.713 1.00 0.00 C HETATM 77 O DAL A 5 0.247 7.733 -0.612 1.00 0.00 O HETATM 0 HB3 DAL A 5 3.308 6.519 0.654 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.383 6.238 -0.737 1.00 0.00 H new HETATM 0 HB1 DAL A 5 4.127 7.891 -0.130 1.00 0.00 H new HETATM 0 HA DAL A 5 2.856 7.493 -2.183 1.00 0.00 H new HETATM 0 H2 DAL A 5 1.032 5.721 -2.084 1.00 0.00 H new HETATM 83 N DGL A 6 1.898 9.263 -0.386 1.00 0.00 N HETATM 84 CA DGL A 6 1.019 10.297 0.136 1.00 0.00 C HETATM 85 C DGL A 6 0.506 9.907 1.524 1.00 0.00 C HETATM 86 O DGL A 6 -0.482 10.461 2.002 1.00 0.00 O HETATM 87 CB DGL A 6 1.729 11.651 0.174 1.00 0.00 C HETATM 88 CG DGL A 6 2.953 11.656 -0.743 1.00 0.00 C HETATM 89 CD DGL A 6 2.600 11.112 -2.130 1.00 0.00 C HETATM 90 OE1 DGL A 6 1.496 11.367 -2.633 1.00 0.00 O HETATM 91 OE2 DGL A 6 3.521 10.401 -2.687 1.00 0.00 O HETATM 0 HG3 DGL A 6 3.340 12.671 -0.834 1.00 0.00 H new HETATM 0 HG2 DGL A 6 3.745 11.051 -0.302 1.00 0.00 H new HETATM 0 HE2 DGL A 6 3.212 10.095 -3.565 1.00 0.00 H new HETATM 0 HB3 DGL A 6 1.038 12.436 -0.132 1.00 0.00 H new HETATM 0 HB2 DGL A 6 2.035 11.876 1.196 1.00 0.00 H new HETATM 0 HA DGL A 6 0.163 10.391 -0.532 1.00 0.00 H new ATOM 99 N GLY A 7 1.200 8.954 2.130 1.00 0.00 N ATOM 100 CA GLY A 7 0.827 8.483 3.452 1.00 0.00 C ATOM 101 C GLY A 7 0.540 6.981 3.439 1.00 0.00 C ATOM 102 O GLY A 7 0.578 6.328 4.481 1.00 0.00 O ATOM 0 H GLY A 7 2.018 8.496 1.729 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.629 8.697 4.158 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.055 9.022 3.798 1.00 0.00 H new HETATM 106 N DAS A 8 0.257 6.476 2.247 1.00 0.00 N HETATM 107 CA DAS A 8 -0.037 5.062 2.083 1.00 0.00 C HETATM 108 C DAS A 8 -0.582 4.818 0.675 1.00 0.00 C HETATM 109 O DAS A 8 -0.320 5.598 -0.240 1.00 0.00 O HETATM 110 CB DAS A 8 1.225 4.214 2.256 1.00 0.00 C HETATM 111 CG DAS A 8 2.412 4.941 2.891 1.00 0.00 C HETATM 112 OD1 DAS A 8 2.849 5.996 2.407 1.00 0.00 O HETATM 113 OD2 DAS A 8 2.899 4.374 3.943 1.00 0.00 O HETATM 0 HD2 DAS A 8 3.780 4.755 4.142 1.00 0.00 H new HETATM 0 HB3 DAS A 8 0.980 3.346 2.869 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.529 3.839 1.279 1.00 0.00 H new HETATM 0 HA DAS A 8 -0.768 4.780 2.840 1.00 0.00 H new HETATM 0 H DAS A 8 0.089 7.124 1.478 1.00 0.00 H new HETATM 119 N DLY A 9 -1.332 3.734 0.545 1.00 0.00 N HETATM 120 CA DLY A 9 -1.916 3.377 -0.737 1.00 0.00 C HETATM 121 C DLY A 9 -2.794 2.136 -0.564 1.00 0.00 C HETATM 122 O DLY A 9 -4.007 2.249 -0.387 1.00 0.00 O HETATM 123 CB DLY A 9 -2.654 4.574 -1.341 1.00 0.00 C HETATM 124 CG DLY A 9 -2.232 4.802 -2.793 1.00 0.00 C HETATM 125 CD DLY A 9 -2.545 3.577 -3.655 1.00 0.00 C HETATM 126 CE DLY A 9 -4.018 3.184 -3.533 1.00 0.00 C HETATM 127 NZ DLY A 9 -4.866 4.388 -3.387 1.00 0.00 N HETATM 0 HZ2 DLY A 9 -5.877 4.291 -3.294 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 -4.439 5.314 -3.379 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -2.749 5.674 -3.193 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -1.164 5.018 -2.835 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -4.324 2.621 -4.415 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -4.156 2.529 -2.673 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -2.307 3.790 -4.697 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -1.915 2.742 -3.349 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -3.730 4.404 -1.294 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -2.446 5.468 -0.753 1.00 0.00 H new HETATM 0 HA DLY A 9 -1.136 3.119 -1.453 1.00 0.00 H new HETATM 0 H DLY A 9 -1.540 3.176 1.373 1.00 0.00 H new HETATM 140 N DTY A 10 -2.149 0.981 -0.624 1.00 0.00 N HETATM 141 CA DTY A 10 -2.857 -0.280 -0.476 1.00 0.00 C HETATM 142 C DTY A 10 -1.877 -1.454 -0.421 1.00 0.00 C HETATM 143 O DTY A 10 -0.897 -1.414 0.320 1.00 0.00 O HETATM 144 CB DTY A 10 -3.604 -0.191 0.856 1.00 0.00 C HETATM 145 CG DTY A 10 -3.009 0.821 1.837 1.00 0.00 C HETATM 146 CD1 DTY A 10 -3.696 1.980 2.137 1.00 0.00 C HETATM 147 CD2 DTY A 10 -1.783 0.574 2.423 1.00 0.00 C HETATM 148 CE1 DTY A 10 -3.136 2.932 3.059 1.00 0.00 C HETATM 149 CE2 DTY A 10 -1.223 1.527 3.347 1.00 0.00 C HETATM 150 CZ DTY A 10 -1.927 2.659 3.620 1.00 0.00 C HETATM 151 OH DTY A 10 -1.398 3.557 4.493 1.00 0.00 O HETATM 0 HH DTY A 10 -0.533 3.229 4.815 1.00 0.00 H new HETATM 0 HE2 DTY A 10 -0.257 1.345 3.817 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -3.668 3.851 3.303 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -1.240 -0.341 2.187 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -4.664 2.174 1.675 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -4.643 0.075 0.661 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -3.610 -1.175 1.324 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.527 -0.446 -1.320 1.00 0.00 H new HETATM 0 H DTY A 10 -1.130 0.991 -0.676 1.00 0.00 H new HETATM 161 N DTY A 11 -2.179 -2.472 -1.214 1.00 0.00 N HETATM 162 CA DTY A 11 -1.337 -3.656 -1.264 1.00 0.00 C HETATM 163 C DTY A 11 -2.139 -4.913 -0.918 1.00 0.00 C HETATM 164 O DTY A 11 -2.838 -5.460 -1.769 1.00 0.00 O HETATM 165 CB DTY A 11 -0.843 -3.761 -2.708 1.00 0.00 C HETATM 166 CG DTY A 11 -0.697 -5.198 -3.213 1.00 0.00 C HETATM 167 CD1 DTY A 11 -0.939 -5.492 -4.540 1.00 0.00 C HETATM 168 CD2 DTY A 11 -0.323 -6.200 -2.341 1.00 0.00 C HETATM 169 CE1 DTY A 11 -0.800 -6.844 -5.014 1.00 0.00 C HETATM 170 CE2 DTY A 11 -0.185 -7.552 -2.816 1.00 0.00 C HETATM 171 CZ DTY A 11 -0.431 -7.808 -4.129 1.00 0.00 C HETATM 172 OH DTY A 11 -0.300 -9.085 -4.577 1.00 0.00 O HETATM 0 HH DTY A 11 -0.030 -9.666 -3.835 1.00 0.00 H new HETATM 0 HE2 DTY A 11 0.110 -8.353 -2.138 1.00 0.00 H new HETATM 0 HE1 DTY A 11 -0.986 -7.090 -6.059 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -0.132 -5.968 -1.293 1.00 0.00 H new HETATM 0 HD1 DTY A 11 -1.235 -4.701 -5.229 1.00 0.00 H new HETATM 0 HB3 DTY A 11 -1.536 -3.227 -3.358 1.00 0.00 H new HETATM 0 HB2 DTY A 11 0.121 -3.259 -2.789 1.00 0.00 H new HETATM 0 HA DTY A 11 -0.519 -3.577 -0.548 1.00 0.00 H new HETATM 182 N DIL A 12 -2.009 -5.333 0.331 1.00 0.00 N HETATM 183 CA DIL A 12 -2.713 -6.516 0.799 1.00 0.00 C HETATM 184 C DIL A 12 -1.819 -7.283 1.775 1.00 0.00 C HETATM 185 O DIL A 12 -1.619 -6.852 2.909 1.00 0.00 O HETATM 186 CB DIL A 12 -4.074 -6.132 1.383 1.00 0.00 C HETATM 187 CG1 DIL A 12 -4.191 -4.617 1.556 1.00 0.00 C HETATM 188 CG2 DIL A 12 -5.215 -6.703 0.537 1.00 0.00 C HETATM 189 CD1 DIL A 12 -4.600 -3.946 0.243 1.00 0.00 C HETATM 0 HG23 DIL A 12 -5.147 -6.311 -0.478 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -5.140 -7.790 0.511 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -6.171 -6.415 0.974 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -4.926 -4.391 2.329 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -3.238 -4.211 1.895 1.00 0.00 H new HETATM 0 HD13 DIL A 12 -3.851 -4.154 -0.521 1.00 0.00 H new HETATM 0 HD12 DIL A 12 -5.565 -4.337 -0.080 1.00 0.00 H new HETATM 0 HD11 DIL A 12 -4.676 -2.869 0.393 1.00 0.00 H new HETATM 0 HB DIL A 12 -4.156 -6.575 2.375 1.00 0.00 H new HETATM 0 HA DIL A 12 -2.926 -7.187 -0.033 1.00 0.00 H new HETATM 0 H DIL A 12 -1.065 -5.136 0.664 1.00 0.00 H new HETATM 201 N DCY A 13 -1.304 -8.406 1.297 1.00 0.00 N HETATM 202 CA DCY A 13 -0.436 -9.237 2.114 1.00 0.00 C HETATM 203 C DCY A 13 -0.906 -10.688 1.993 1.00 0.00 C HETATM 204 O DCY A 13 -0.996 -11.401 2.992 1.00 0.00 O HETATM 205 CB DCY A 13 1.034 -9.080 1.718 1.00 0.00 C HETATM 206 SG DCY A 13 2.113 -9.699 3.059 1.00 0.00 S HETATM 0 HB3 DCY A 13 1.232 -9.630 0.798 1.00 0.00 H new HETATM 0 HB2 DCY A 13 1.255 -8.032 1.517 1.00 0.00 H new HETATM 0 HA DCY A 13 -0.501 -8.920 3.155 1.00 0.00 H new HETATM 0 H DCY A 13 -2.069 -8.830 0.772 1.00 0.00 H new TER 212 DCY A 13