USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 hydrogens (0 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 Single : A 6 SER OG : rot 180:sc= 0.335 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 177:sc= 0 (180deg=-0.018) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.216 5.899 -4.536 1.00 0.00 N ATOM 72 CA GLU A 5 -3.476 6.617 -4.369 1.00 0.00 C ATOM 73 C GLU A 5 -4.619 5.654 -4.029 1.00 0.00 C ATOM 74 O GLU A 5 -5.553 6.038 -3.329 1.00 0.00 O ATOM 75 CB GLU A 5 -3.779 7.454 -5.621 1.00 0.00 C ATOM 76 CG GLU A 5 -4.127 6.603 -6.852 1.00 0.00 C ATOM 77 CD GLU A 5 -4.284 7.429 -8.129 1.00 0.00 C ATOM 78 OE1 GLU A 5 -4.312 8.675 -8.021 1.00 0.00 O ATOM 79 OE2 GLU A 5 -4.383 6.792 -9.199 1.00 0.00 O ATOM 0 HA GLU A 5 -3.381 7.302 -3.526 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.609 8.127 -5.407 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.914 8.077 -5.851 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.346 5.857 -7.003 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.053 6.061 -6.661 1.00 0.00 H new ATOM 86 N SER A 6 -4.550 4.411 -4.524 1.00 0.00 N ATOM 87 CA SER A 6 -5.545 3.377 -4.282 1.00 0.00 C ATOM 88 C SER A 6 -4.891 2.003 -4.375 1.00 0.00 C ATOM 89 O SER A 6 -3.799 1.864 -4.924 1.00 0.00 O ATOM 90 CB SER A 6 -6.690 3.501 -5.296 1.00 0.00 C ATOM 91 OG SER A 6 -6.223 3.250 -6.606 1.00 0.00 O ATOM 0 H SER A 6 -3.781 4.097 -5.116 1.00 0.00 H new ATOM 0 HA SER A 6 -5.958 3.501 -3.281 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.483 2.796 -5.045 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.123 4.500 -5.244 1.00 0.00 H new ATOM 0 HG SER A 6 -6.966 3.332 -7.239 1.00 0.00 H new ATOM 97 N VAL A 7 -5.587 0.988 -3.851 1.00 0.00 N ATOM 98 CA VAL A 7 -5.164 -0.401 -3.923 1.00 0.00 C ATOM 99 C VAL A 7 -5.064 -0.863 -5.381 1.00 0.00 C ATOM 100 O VAL A 7 -4.140 -1.594 -5.729 1.00 0.00 O ATOM 101 CB VAL A 7 -6.103 -1.273 -3.071 1.00 0.00 C ATOM 102 CG1 VAL A 7 -7.535 -1.350 -3.619 1.00 0.00 C ATOM 103 CG2 VAL A 7 -5.531 -2.685 -2.919 1.00 0.00 C ATOM 0 H VAL A 7 -6.471 1.118 -3.360 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.162 -0.506 -3.506 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.164 -0.786 -2.098 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.140 -1.981 -2.968 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.965 -0.349 -3.656 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.518 -1.775 -4.623 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.207 -3.288 -2.314 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.420 -3.141 -3.903 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.557 -2.633 -2.432 1.00 0.00 H new ATOM 113 N ALA A 8 -5.994 -0.415 -6.234 1.00 0.00 N ATOM 114 CA ALA A 8 -5.995 -0.717 -7.657 1.00 0.00 C ATOM 115 C ALA A 8 -4.761 -0.119 -8.333 1.00 0.00 C ATOM 116 O ALA A 8 -4.031 -0.830 -9.018 1.00 0.00 O ATOM 117 CB ALA A 8 -7.284 -0.191 -8.293 1.00 0.00 C ATOM 0 H ALA A 8 -6.774 0.175 -5.944 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.956 -1.797 -7.795 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.283 -0.418 -9.359 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.143 -0.668 -7.821 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.345 0.888 -8.152 1.00 0.00 H new ATOM 123 N ALA A 9 -4.519 1.183 -8.132 1.00 0.00 N ATOM 124 CA ALA A 9 -3.375 1.873 -8.712 1.00 0.00 C ATOM 125 C ALA A 9 -2.060 1.221 -8.276 1.00 0.00 C ATOM 126 O ALA A 9 -1.214 0.932 -9.119 1.00 0.00 O ATOM 127 CB ALA A 9 -3.423 3.353 -8.331 1.00 0.00 C ATOM 0 H ALA A 9 -5.115 1.782 -7.561 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.424 1.793 -9.798 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.567 3.869 -8.765 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.344 3.797 -8.710 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.393 3.450 -7.246 1.00 0.00 H new ATOM 133 N LEU A 10 -1.911 0.960 -6.971 1.00 0.00 N ATOM 134 CA LEU A 10 -0.774 0.258 -6.388 1.00 0.00 C ATOM 135 C LEU A 10 -0.562 -1.092 -7.081 1.00 0.00 C ATOM 136 O LEU A 10 0.533 -1.364 -7.568 1.00 0.00 O ATOM 137 CB LEU A 10 -1.014 0.105 -4.876 1.00 0.00 C ATOM 138 CG LEU A 10 -0.053 -0.855 -4.155 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.407 -0.401 -4.211 1.00 0.00 C ATOM 140 CD2 LEU A 10 -0.483 -0.999 -2.691 1.00 0.00 C ATOM 0 H LEU A 10 -2.602 1.242 -6.276 1.00 0.00 H new ATOM 0 HA LEU A 10 0.141 0.831 -6.538 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.937 1.088 -4.411 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.035 -0.243 -4.720 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.109 -1.811 -4.675 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.033 -1.122 -3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.728 -0.334 -5.251 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.502 0.576 -3.738 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.197 -1.679 -2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.455 -0.023 -2.206 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.497 -1.397 -2.647 1.00 0.00 H new ATOM 152 N ARG A 11 -1.610 -1.925 -7.118 1.00 0.00 N ATOM 153 CA ARG A 11 -1.607 -3.262 -7.700 1.00 0.00 C ATOM 154 C ARG A 11 -1.098 -3.239 -9.145 1.00 0.00 C ATOM 155 O ARG A 11 -0.154 -3.954 -9.478 1.00 0.00 O ATOM 156 CB ARG A 11 -3.029 -3.832 -7.608 1.00 0.00 C ATOM 157 CG ARG A 11 -3.165 -5.230 -8.223 1.00 0.00 C ATOM 158 CD ARG A 11 -4.641 -5.608 -8.370 1.00 0.00 C ATOM 159 NE ARG A 11 -5.303 -4.749 -9.362 1.00 0.00 N ATOM 160 CZ ARG A 11 -6.530 -4.949 -9.867 1.00 0.00 C ATOM 161 NH1 ARG A 11 -7.295 -5.960 -9.434 1.00 0.00 N ATOM 162 NH2 ARG A 11 -6.988 -4.127 -10.820 1.00 0.00 N ATOM 0 H ARG A 11 -2.517 -1.670 -6.726 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.923 -3.905 -7.145 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.329 -3.873 -6.561 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.718 -3.153 -8.111 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.678 -5.254 -9.198 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.657 -5.961 -7.595 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.725 -6.652 -8.672 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.143 -5.513 -7.407 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.787 -3.934 -9.694 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.947 -6.590 -8.711 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.226 -6.100 -9.827 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.406 -3.359 -11.154 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.919 -4.269 -11.212 1.00 0.00 H new ATOM 176 N ARG A 12 -1.724 -2.424 -10.003 1.00 0.00 N ATOM 177 CA ARG A 12 -1.324 -2.287 -11.397 1.00 0.00 C ATOM 178 C ARG A 12 0.128 -1.810 -11.506 1.00 0.00 C ATOM 179 O ARG A 12 0.883 -2.331 -12.323 1.00 0.00 O ATOM 180 CB ARG A 12 -2.257 -1.312 -12.130 1.00 0.00 C ATOM 181 CG ARG A 12 -3.726 -1.753 -12.230 1.00 0.00 C ATOM 182 CD ARG A 12 -3.942 -3.036 -13.039 1.00 0.00 C ATOM 183 NE ARG A 12 -3.779 -4.239 -12.213 1.00 0.00 N ATOM 184 CZ ARG A 12 -4.123 -5.478 -12.603 1.00 0.00 C ATOM 185 NH1 ARG A 12 -4.572 -5.707 -13.845 1.00 0.00 N ATOM 186 NH2 ARG A 12 -4.022 -6.497 -11.742 1.00 0.00 N ATOM 0 H ARG A 12 -2.522 -1.843 -9.744 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.399 -3.268 -11.867 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.219 -0.348 -11.622 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.873 -1.157 -13.138 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.119 -1.901 -11.224 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.305 -0.949 -12.684 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.942 -3.027 -13.474 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.234 -3.066 -13.868 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.378 -4.127 -11.282 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.656 -4.936 -14.507 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.830 -6.653 -14.128 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.685 -6.332 -10.794 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.282 -7.439 -12.034 1.00 0.00 H new ATOM 200 N CYS A 13 0.511 -0.820 -10.690 1.00 0.00 N ATOM 201 CA CYS A 13 1.824 -0.192 -10.730 1.00 0.00 C ATOM 202 C CYS A 13 2.950 -1.173 -10.392 1.00 0.00 C ATOM 203 O CYS A 13 3.968 -1.175 -11.083 1.00 0.00 O ATOM 204 CB CYS A 13 1.824 1.034 -9.813 1.00 0.00 C ATOM 205 SG CYS A 13 3.391 1.930 -9.659 1.00 0.00 S ATOM 0 H CYS A 13 -0.100 -0.430 -9.972 1.00 0.00 H new ATOM 0 HA CYS A 13 2.024 0.135 -11.750 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.067 1.730 -10.175 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.514 0.715 -8.818 1.00 0.00 H new ATOM 0 HG CYS A 13 3.236 2.940 -8.855 1.00 0.00 H new ATOM 210 N MET A 14 2.787 -2.003 -9.351 1.00 0.00 N ATOM 211 CA MET A 14 3.798 -3.000 -9.008 1.00 0.00 C ATOM 212 C MET A 14 3.931 -4.069 -10.098 1.00 0.00 C ATOM 213 O MET A 14 5.030 -4.573 -10.324 1.00 0.00 O ATOM 214 CB MET A 14 3.568 -3.603 -7.613 1.00 0.00 C ATOM 215 CG MET A 14 2.263 -4.392 -7.462 1.00 0.00 C ATOM 216 SD MET A 14 2.158 -5.450 -5.994 1.00 0.00 S ATOM 217 CE MET A 14 2.329 -4.216 -4.681 1.00 0.00 C ATOM 0 H MET A 14 1.970 -2.000 -8.740 1.00 0.00 H new ATOM 0 HA MET A 14 4.756 -2.483 -8.959 1.00 0.00 H new ATOM 0 HB2 MET A 14 4.404 -4.261 -7.375 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.577 -2.798 -6.878 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.432 -3.686 -7.440 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.130 -5.014 -8.347 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.231 -4.702 -3.710 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.308 -3.742 -4.753 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.551 -3.460 -4.788 1.00 0.00 H new