USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 THR OG1 : rot 180:sc= -0.0531 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 90:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.478 X(o=-0.48,f=-6.5e-05) USER MOD Single : A 14 ASN : amide:sc= 0.353 X(o=0.35,f=0) USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -0.618 -17.549 -0.390 1.00 0.00 N ATOM 64 CA ALA A 5 -1.664 -16.572 0.021 1.00 0.00 C ATOM 65 C ALA A 5 -2.245 -15.863 -1.194 1.00 0.00 C ATOM 66 O ALA A 5 -3.435 -15.680 -1.306 1.00 0.00 O ATOM 67 CB ALA A 5 -0.933 -15.549 0.884 1.00 0.00 C ATOM 0 HA ALA A 5 -2.485 -17.065 0.542 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.638 -14.792 1.227 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.490 -16.049 1.745 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.147 -15.073 0.297 1.00 0.00 H new ATOM 73 N THR A 6 -1.402 -15.439 -2.087 1.00 0.00 N ATOM 74 CA THR A 6 -1.878 -14.694 -3.282 1.00 0.00 C ATOM 75 C THR A 6 -3.010 -15.438 -3.992 1.00 0.00 C ATOM 76 O THR A 6 -3.978 -14.834 -4.396 1.00 0.00 O ATOM 77 CB THR A 6 -0.640 -14.586 -4.162 1.00 0.00 C ATOM 78 OG1 THR A 6 -0.236 -15.888 -4.564 1.00 0.00 O ATOM 79 CG2 THR A 6 0.481 -13.926 -3.355 1.00 0.00 C ATOM 0 H THR A 6 -0.393 -15.578 -2.041 1.00 0.00 H new ATOM 0 HA THR A 6 -2.296 -13.720 -3.029 1.00 0.00 H new ATOM 0 HB THR A 6 -0.859 -13.988 -5.047 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.560 -15.823 -5.132 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.374 -13.842 -3.974 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.165 -12.932 -3.038 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.703 -14.533 -2.477 1.00 0.00 H new ATOM 87 N CYS A 7 -2.937 -16.732 -4.128 1.00 0.00 N ATOM 88 CA CYS A 7 -4.072 -17.437 -4.789 1.00 0.00 C ATOM 89 C CYS A 7 -5.362 -16.966 -4.122 1.00 0.00 C ATOM 90 O CYS A 7 -6.298 -16.526 -4.761 1.00 0.00 O ATOM 91 CB CYS A 7 -3.844 -18.924 -4.518 1.00 0.00 C ATOM 92 SG CYS A 7 -5.265 -19.872 -5.116 1.00 0.00 S ATOM 0 H CYS A 7 -2.163 -17.320 -3.820 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.138 -17.243 -5.860 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.934 -19.260 -5.015 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.704 -19.093 -3.450 1.00 0.00 H new ATOM 0 HG CYS A 7 -5.070 -21.137 -4.887 1.00 0.00 H new ATOM 97 N ALA A 8 -5.386 -17.035 -2.823 1.00 0.00 N ATOM 98 CA ALA A 8 -6.569 -16.576 -2.049 1.00 0.00 C ATOM 99 C ALA A 8 -6.587 -15.056 -1.981 1.00 0.00 C ATOM 100 O ALA A 8 -7.556 -14.400 -2.293 1.00 0.00 O ATOM 101 CB ALA A 8 -6.298 -17.106 -0.651 1.00 0.00 C ATOM 0 H ALA A 8 -4.621 -17.397 -2.254 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.511 -16.910 -2.484 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.116 -16.822 0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.217 -18.193 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.366 -16.684 -0.276 1.00 0.00 H new ATOM 107 N THR A 9 -5.492 -14.524 -1.541 1.00 0.00 N ATOM 108 CA THR A 9 -5.323 -13.062 -1.377 1.00 0.00 C ATOM 109 C THR A 9 -5.504 -12.328 -2.708 1.00 0.00 C ATOM 110 O THR A 9 -5.695 -11.130 -2.756 1.00 0.00 O ATOM 111 CB THR A 9 -3.894 -12.950 -0.845 1.00 0.00 C ATOM 112 OG1 THR A 9 -3.886 -13.295 0.536 1.00 0.00 O ATOM 113 CG2 THR A 9 -3.339 -11.531 -1.015 1.00 0.00 C ATOM 0 H THR A 9 -4.670 -15.067 -1.276 1.00 0.00 H new ATOM 0 HA THR A 9 -6.059 -12.607 -0.714 1.00 0.00 H new ATOM 0 HB THR A 9 -3.262 -13.630 -1.415 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.735 -14.259 0.632 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.322 -11.489 -0.626 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.334 -11.266 -2.072 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.966 -10.827 -0.468 1.00 0.00 H new ATOM 121 N GLN A 10 -5.432 -13.021 -3.793 1.00 0.00 N ATOM 122 CA GLN A 10 -5.586 -12.330 -5.095 1.00 0.00 C ATOM 123 C GLN A 10 -6.849 -11.470 -5.048 1.00 0.00 C ATOM 124 O GLN A 10 -6.918 -10.416 -5.651 1.00 0.00 O ATOM 125 CB GLN A 10 -5.732 -13.445 -6.128 1.00 0.00 C ATOM 126 CG GLN A 10 -5.913 -12.835 -7.519 1.00 0.00 C ATOM 127 CD GLN A 10 -4.593 -12.912 -8.286 1.00 0.00 C ATOM 128 OE1 GLN A 10 -4.580 -13.202 -9.466 1.00 0.00 O ATOM 129 NE2 GLN A 10 -3.474 -12.665 -7.662 1.00 0.00 N ATOM 0 H GLN A 10 -5.275 -14.028 -3.842 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.745 -11.679 -5.334 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.851 -14.086 -6.113 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.588 -14.073 -5.881 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.693 -13.368 -8.063 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.236 -11.797 -7.433 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.485 -12.422 -6.672 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.588 -12.715 -8.165 1.00 0.00 H new ATOM 138 N ARG A 11 -7.842 -11.905 -4.323 1.00 0.00 N ATOM 139 CA ARG A 11 -9.093 -11.103 -4.225 1.00 0.00 C ATOM 140 C ARG A 11 -8.959 -10.030 -3.132 1.00 0.00 C ATOM 141 O ARG A 11 -9.298 -8.885 -3.343 1.00 0.00 O ATOM 142 CB ARG A 11 -10.207 -12.101 -3.882 1.00 0.00 C ATOM 143 CG ARG A 11 -9.917 -12.807 -2.557 1.00 0.00 C ATOM 144 CD ARG A 11 -10.599 -12.047 -1.418 1.00 0.00 C ATOM 145 NE ARG A 11 -11.762 -12.891 -1.032 1.00 0.00 N ATOM 146 CZ ARG A 11 -12.714 -12.393 -0.287 1.00 0.00 C ATOM 147 NH1 ARG A 11 -12.649 -11.153 0.118 1.00 0.00 N ATOM 148 NH2 ARG A 11 -13.732 -13.137 0.052 1.00 0.00 N ATOM 0 H ARG A 11 -7.841 -12.778 -3.796 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.308 -10.577 -5.155 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.162 -11.579 -3.819 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.298 -12.838 -4.679 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.280 -13.834 -2.592 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.842 -12.854 -2.385 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.920 -11.903 -0.578 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.920 -11.057 -1.741 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.817 -13.859 -1.349 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.854 -10.571 -0.147 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.393 -10.767 0.699 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.784 -14.105 -0.264 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -14.475 -12.750 0.633 1.00 0.00 H new ATOM 162 N LEU A 12 -8.467 -10.382 -1.970 1.00 0.00 N ATOM 163 CA LEU A 12 -8.319 -9.365 -0.886 1.00 0.00 C ATOM 164 C LEU A 12 -7.156 -8.468 -1.170 1.00 0.00 C ATOM 165 O LEU A 12 -7.103 -7.354 -0.695 1.00 0.00 O ATOM 166 CB LEU A 12 -8.188 -10.154 0.434 1.00 0.00 C ATOM 167 CG LEU A 12 -6.756 -10.162 1.008 1.00 0.00 C ATOM 168 CD1 LEU A 12 -5.779 -10.628 -0.037 1.00 0.00 C ATOM 169 CD2 LEU A 12 -6.327 -8.787 1.454 1.00 0.00 C ATOM 0 H LEU A 12 -8.163 -11.325 -1.727 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.178 -8.698 -0.818 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.865 -9.725 1.173 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.509 -11.182 0.267 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.762 -10.837 1.864 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.772 -10.629 0.381 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.041 -11.637 -0.356 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.815 -9.956 -0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.313 -8.833 1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.352 -8.105 0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.005 -8.428 2.228 1.00 0.00 H new ATOM 181 N ALA A 13 -6.241 -8.905 -1.961 1.00 0.00 N ATOM 182 CA ALA A 13 -5.109 -8.027 -2.284 1.00 0.00 C ATOM 183 C ALA A 13 -5.656 -6.652 -2.521 1.00 0.00 C ATOM 184 O ALA A 13 -5.095 -5.663 -2.126 1.00 0.00 O ATOM 185 CB ALA A 13 -4.567 -8.597 -3.574 1.00 0.00 C ATOM 0 H ALA A 13 -6.226 -9.827 -2.397 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.347 -7.970 -1.507 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.712 -8.006 -3.902 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.255 -9.629 -3.413 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.343 -8.567 -4.339 1.00 0.00 H new ATOM 191 N ASN A 14 -6.799 -6.643 -3.118 1.00 0.00 N ATOM 192 CA ASN A 14 -7.529 -5.401 -3.410 1.00 0.00 C ATOM 193 C ASN A 14 -7.927 -4.697 -2.109 1.00 0.00 C ATOM 194 O ASN A 14 -7.754 -3.509 -1.936 1.00 0.00 O ATOM 195 CB ASN A 14 -8.776 -5.931 -4.098 1.00 0.00 C ATOM 196 CG ASN A 14 -8.468 -6.277 -5.551 1.00 0.00 C ATOM 197 OD1 ASN A 14 -8.190 -5.410 -6.356 1.00 0.00 O ATOM 198 ND2 ASN A 14 -8.507 -7.529 -5.918 1.00 0.00 N ATOM 0 H ASN A 14 -7.278 -7.488 -3.429 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.956 -4.681 -3.994 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.141 -6.815 -3.575 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.569 -5.185 -4.054 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.304 -7.784 -6.885 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.741 -8.253 -5.238 1.00 0.00 H new ATOM 205 N PHE A 15 -8.472 -5.459 -1.211 1.00 0.00 N ATOM 206 CA PHE A 15 -8.928 -4.932 0.105 1.00 0.00 C ATOM 207 C PHE A 15 -7.788 -4.193 0.796 1.00 0.00 C ATOM 208 O PHE A 15 -7.980 -3.218 1.494 1.00 0.00 O ATOM 209 CB PHE A 15 -9.335 -6.233 0.833 1.00 0.00 C ATOM 210 CG PHE A 15 -8.849 -6.339 2.260 1.00 0.00 C ATOM 211 CD1 PHE A 15 -8.805 -5.240 3.113 1.00 0.00 C ATOM 212 CD2 PHE A 15 -8.475 -7.595 2.729 1.00 0.00 C ATOM 213 CE1 PHE A 15 -8.373 -5.409 4.433 1.00 0.00 C ATOM 214 CE2 PHE A 15 -8.049 -7.773 4.036 1.00 0.00 C ATOM 215 CZ PHE A 15 -7.994 -6.675 4.898 1.00 0.00 C ATOM 0 H PHE A 15 -8.627 -6.459 -1.336 1.00 0.00 H new ATOM 0 HA PHE A 15 -9.738 -4.204 0.063 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.422 -6.311 0.827 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.952 -7.083 0.269 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -9.102 -4.264 2.759 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.517 -8.445 2.064 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.331 -4.559 5.097 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.762 -8.754 4.385 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.661 -6.801 5.918 1.00 0.00 H new ATOM 225 N LEU A 16 -6.608 -4.670 0.615 1.00 0.00 N ATOM 226 CA LEU A 16 -5.430 -4.055 1.268 1.00 0.00 C ATOM 227 C LEU A 16 -4.776 -2.984 0.405 1.00 0.00 C ATOM 228 O LEU A 16 -4.574 -1.865 0.834 1.00 0.00 O ATOM 229 CB LEU A 16 -4.530 -5.259 1.418 1.00 0.00 C ATOM 230 CG LEU A 16 -5.165 -6.200 2.422 1.00 0.00 C ATOM 231 CD1 LEU A 16 -4.213 -7.358 2.724 1.00 0.00 C ATOM 232 CD2 LEU A 16 -5.488 -5.443 3.711 1.00 0.00 C ATOM 0 H LEU A 16 -6.398 -5.479 0.030 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.665 -3.535 2.197 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.400 -5.758 0.458 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.540 -4.954 1.756 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.088 -6.599 2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.676 -8.030 3.446 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.001 -7.904 1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.283 -6.966 3.137 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.944 -6.125 4.429 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.570 -5.034 4.132 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.180 -4.630 3.492 1.00 0.00 H new ATOM 244 N VAL A 17 -4.443 -3.310 -0.801 1.00 0.00 N ATOM 245 CA VAL A 17 -3.804 -2.304 -1.682 1.00 0.00 C ATOM 246 C VAL A 17 -4.744 -1.115 -1.819 1.00 0.00 C ATOM 247 O VAL A 17 -4.331 0.026 -1.873 1.00 0.00 O ATOM 248 CB VAL A 17 -3.597 -3.039 -2.999 1.00 0.00 C ATOM 249 CG1 VAL A 17 -2.581 -4.160 -2.767 1.00 0.00 C ATOM 250 CG2 VAL A 17 -4.919 -3.655 -3.460 1.00 0.00 C ATOM 0 H VAL A 17 -4.584 -4.230 -1.219 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.859 -1.910 -1.309 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.239 -2.345 -3.760 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.417 -4.701 -3.699 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.639 -3.732 -2.425 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.963 -4.847 -2.011 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.766 -4.180 -4.403 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.275 -4.358 -2.707 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.659 -2.867 -3.599 1.00 0.00 H new ATOM 260 N ARG A 18 -6.012 -1.388 -1.841 1.00 0.00 N ATOM 261 CA ARG A 18 -7.018 -0.305 -1.934 1.00 0.00 C ATOM 262 C ARG A 18 -7.193 0.338 -0.554 1.00 0.00 C ATOM 263 O ARG A 18 -7.760 1.404 -0.416 1.00 0.00 O ATOM 264 CB ARG A 18 -8.288 -1.030 -2.358 1.00 0.00 C ATOM 265 CG ARG A 18 -9.367 -0.010 -2.724 1.00 0.00 C ATOM 266 CD ARG A 18 -10.514 -0.717 -3.447 1.00 0.00 C ATOM 267 NE ARG A 18 -11.710 -0.477 -2.594 1.00 0.00 N ATOM 268 CZ ARG A 18 -12.205 0.726 -2.480 1.00 0.00 C ATOM 269 NH1 ARG A 18 -11.653 1.727 -3.112 1.00 0.00 N ATOM 270 NH2 ARG A 18 -13.257 0.929 -1.733 1.00 0.00 N ATOM 0 H ARG A 18 -6.400 -2.330 -1.798 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.746 0.492 -2.626 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.081 -1.677 -3.211 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.639 -1.671 -1.549 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.738 0.481 -1.824 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.946 0.768 -3.361 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.657 -0.314 -4.450 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.314 -1.783 -3.557 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.144 -1.255 -2.097 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.832 1.570 -3.697 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.043 2.665 -3.020 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.691 0.149 -1.240 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.645 1.868 -1.643 1.00 0.00 H new