USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= 0.163 (180deg=0.00256) USER MOD Single : A 15 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0667) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -3.369 -0.409 -5.433 1.00 0.00 N ATOM 55 CA ILE A 4 -4.772 -0.151 -5.168 1.00 0.00 C ATOM 56 C ILE A 4 -5.090 1.014 -4.248 1.00 0.00 C ATOM 57 O ILE A 4 -6.211 1.507 -4.230 1.00 0.00 O ATOM 58 CB ILE A 4 -5.529 -1.408 -4.718 1.00 0.00 C ATOM 59 CG1 ILE A 4 -4.985 -2.001 -3.396 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.490 -2.437 -5.872 1.00 0.00 C ATOM 61 CD1 ILE A 4 -5.817 -3.176 -2.863 1.00 0.00 C ATOM 0 HA ILE A 4 -5.133 0.163 -6.147 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.561 -1.136 -4.498 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.959 -2.334 -3.552 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.954 -1.216 -2.641 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.023 -3.339 -5.573 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.965 -2.011 -6.756 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.454 -2.687 -6.102 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.378 -3.541 -1.935 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.838 -2.843 -2.675 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.827 -3.979 -3.600 1.00 0.00 H new ATOM 73 N LEU A 5 -4.116 1.504 -3.460 1.00 0.00 N ATOM 74 CA LEU A 5 -4.273 2.660 -2.597 1.00 0.00 C ATOM 75 C LEU A 5 -4.623 3.930 -3.356 1.00 0.00 C ATOM 76 O LEU A 5 -5.439 4.731 -2.907 1.00 0.00 O ATOM 77 CB LEU A 5 -3.016 2.843 -1.722 1.00 0.00 C ATOM 78 CG LEU A 5 -2.655 1.598 -0.875 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.374 1.863 -0.076 1.00 0.00 C ATOM 80 CD2 LEU A 5 -3.783 1.150 0.067 1.00 0.00 C ATOM 0 H LEU A 5 -3.185 1.091 -3.414 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.127 2.466 -1.948 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.171 3.091 -2.364 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.170 3.692 -1.056 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.498 0.779 -1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.127 0.983 0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.555 2.080 -0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.528 2.715 0.586 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.461 0.273 0.629 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.021 1.958 0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.668 0.901 -0.518 1.00 0.00 H new ATOM 92 N ALA A 6 -4.077 4.098 -4.578 1.00 0.00 N ATOM 93 CA ALA A 6 -4.482 5.139 -5.502 1.00 0.00 C ATOM 94 C ALA A 6 -5.956 5.030 -5.904 1.00 0.00 C ATOM 95 O ALA A 6 -6.701 6.008 -5.934 1.00 0.00 O ATOM 96 CB ALA A 6 -3.618 5.015 -6.774 1.00 0.00 C ATOM 0 H ALA A 6 -3.335 3.500 -4.941 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.346 6.100 -5.005 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.905 5.789 -7.486 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.567 5.134 -6.513 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.771 4.034 -7.224 1.00 0.00 H new ATOM 102 N SER A 7 -6.435 3.803 -6.184 1.00 0.00 N ATOM 103 CA SER A 7 -7.833 3.523 -6.454 1.00 0.00 C ATOM 104 C SER A 7 -8.748 3.790 -5.282 1.00 0.00 C ATOM 105 O SER A 7 -9.840 4.325 -5.445 1.00 0.00 O ATOM 106 CB SER A 7 -8.087 2.045 -6.864 1.00 0.00 C ATOM 107 OG SER A 7 -7.195 1.630 -7.896 1.00 0.00 O ATOM 0 H SER A 7 -5.841 2.975 -6.226 1.00 0.00 H new ATOM 0 HA SER A 7 -8.061 4.205 -7.273 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.966 1.399 -5.995 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.116 1.932 -7.204 1.00 0.00 H new ATOM 0 HG SER A 7 -7.378 0.696 -8.131 1.00 0.00 H new ATOM 113 N LEU A 8 -8.332 3.429 -4.052 1.00 0.00 N ATOM 114 CA LEU A 8 -9.051 3.754 -2.832 1.00 0.00 C ATOM 115 C LEU A 8 -9.147 5.244 -2.578 1.00 0.00 C ATOM 116 O LEU A 8 -10.217 5.750 -2.239 1.00 0.00 O ATOM 117 CB LEU A 8 -8.446 3.048 -1.589 1.00 0.00 C ATOM 118 CG LEU A 8 -8.468 1.502 -1.621 1.00 0.00 C ATOM 119 CD1 LEU A 8 -7.778 0.943 -0.367 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.882 0.909 -1.724 1.00 0.00 C ATOM 0 H LEU A 8 -7.476 2.898 -3.890 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.062 3.378 -2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.413 3.376 -1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.987 3.383 -0.704 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.932 1.209 -2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.797 -0.146 -0.396 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.744 1.287 -0.337 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.303 1.291 0.523 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.820 -0.179 -1.742 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.473 1.225 -0.864 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.358 1.260 -2.640 1.00 0.00 H new ATOM 132 N ALA A 9 -8.047 5.984 -2.808 1.00 0.00 N ATOM 133 CA ALA A 9 -8.000 7.429 -2.750 1.00 0.00 C ATOM 134 C ALA A 9 -8.953 8.084 -3.739 1.00 0.00 C ATOM 135 O ALA A 9 -9.653 9.030 -3.399 1.00 0.00 O ATOM 136 CB ALA A 9 -6.558 7.900 -3.013 1.00 0.00 C ATOM 0 H ALA A 9 -7.147 5.566 -3.045 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.322 7.733 -1.754 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.517 8.988 -2.970 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.895 7.482 -2.256 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.240 7.563 -4.000 1.00 0.00 H new ATOM 142 N ALA A 10 -9.037 7.566 -4.977 1.00 0.00 N ATOM 143 CA ALA A 10 -10.015 8.009 -5.943 1.00 0.00 C ATOM 144 C ALA A 10 -11.473 7.669 -5.608 1.00 0.00 C ATOM 145 O ALA A 10 -12.365 8.511 -5.681 1.00 0.00 O ATOM 146 CB ALA A 10 -9.658 7.358 -7.295 1.00 0.00 C ATOM 0 H ALA A 10 -8.421 6.829 -5.320 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.967 9.098 -5.955 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.378 7.671 -8.051 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.658 7.669 -7.596 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.686 6.273 -7.195 1.00 0.00 H new ATOM 152 N LYS A 11 -11.748 6.404 -5.239 1.00 0.00 N ATOM 153 CA LYS A 11 -13.091 5.900 -5.016 1.00 0.00 C ATOM 154 C LYS A 11 -13.732 6.306 -3.707 1.00 0.00 C ATOM 155 O LYS A 11 -14.906 6.670 -3.665 1.00 0.00 O ATOM 156 CB LYS A 11 -13.064 4.338 -5.074 1.00 0.00 C ATOM 157 CG LYS A 11 -14.317 3.573 -4.581 1.00 0.00 C ATOM 158 CD LYS A 11 -15.595 3.820 -5.403 1.00 0.00 C ATOM 159 CE LYS A 11 -16.896 3.471 -4.664 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.843 2.084 -4.149 1.00 0.00 N ATOM 0 H LYS A 11 -11.023 5.703 -5.088 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.697 6.348 -5.804 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.878 4.045 -6.107 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.211 3.996 -4.487 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.099 2.505 -4.589 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.510 3.851 -3.545 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.627 4.869 -5.697 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.543 3.233 -6.320 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.050 4.166 -3.839 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.745 3.583 -5.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.810 1.734 -3.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.361 1.475 -4.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.320 2.067 -3.250 1.00 0.00 H new ATOM 174 N PHE A 12 -12.994 6.208 -2.590 1.00 0.00 N ATOM 175 CA PHE A 12 -13.558 6.438 -1.274 1.00 0.00 C ATOM 176 C PHE A 12 -13.118 7.771 -0.744 1.00 0.00 C ATOM 177 O PHE A 12 -13.682 8.305 0.208 1.00 0.00 O ATOM 178 CB PHE A 12 -13.129 5.326 -0.284 1.00 0.00 C ATOM 179 CG PHE A 12 -13.778 4.017 -0.645 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.150 3.820 -0.415 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.017 2.955 -1.156 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.746 2.577 -0.668 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.608 1.711 -1.414 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.973 1.519 -1.163 1.00 0.00 C ATOM 0 H PHE A 12 -12.002 5.969 -2.585 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.644 6.424 -1.370 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.045 5.217 -0.299 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.407 5.608 0.731 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.751 4.635 -0.039 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -11.965 3.098 -1.353 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.800 2.435 -0.481 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.012 0.901 -1.806 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.428 0.558 -1.351 1.00 0.00 H new ATOM 194 N GLY A 13 -12.168 8.405 -1.446 1.00 0.00 N ATOM 195 CA GLY A 13 -11.898 9.816 -1.302 1.00 0.00 C ATOM 196 C GLY A 13 -12.380 10.607 -2.482 1.00 0.00 C ATOM 197 O GLY A 13 -11.526 11.256 -3.067 1.00 0.00 O ATOM 0 H GLY A 13 -11.571 7.939 -2.129 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.380 10.186 -0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.826 9.968 -1.178 1.00 0.00 H new ATOM 201 N PRO A 14 -13.640 10.720 -2.917 1.00 0.00 N ATOM 202 CA PRO A 14 -13.997 11.613 -4.015 1.00 0.00 C ATOM 203 C PRO A 14 -13.772 13.060 -3.624 1.00 0.00 C ATOM 204 O PRO A 14 -13.562 13.898 -4.495 1.00 0.00 O ATOM 205 CB PRO A 14 -15.466 11.281 -4.310 1.00 0.00 C ATOM 206 CG PRO A 14 -16.011 10.774 -2.973 1.00 0.00 C ATOM 207 CD PRO A 14 -14.814 10.032 -2.377 1.00 0.00 C ATOM 0 HA PRO A 14 -13.383 11.475 -4.905 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -16.011 12.159 -4.655 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.555 10.524 -5.089 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -16.338 11.593 -2.333 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -16.868 10.115 -3.110 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -14.828 10.069 -1.288 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -14.820 8.979 -2.660 1.00 0.00 H new ATOM 215 N LYS A 15 -13.771 13.366 -2.307 1.00 0.00 N ATOM 216 CA LYS A 15 -13.282 14.627 -1.791 1.00 0.00 C ATOM 217 C LYS A 15 -11.798 14.838 -2.094 1.00 0.00 C ATOM 218 O LYS A 15 -11.394 15.885 -2.589 1.00 0.00 O ATOM 219 CB LYS A 15 -13.409 14.755 -0.243 1.00 0.00 C ATOM 220 CG LYS A 15 -14.830 14.734 0.352 1.00 0.00 C ATOM 221 CD LYS A 15 -15.328 13.326 0.729 1.00 0.00 C ATOM 222 CE LYS A 15 -16.530 13.304 1.695 1.00 0.00 C ATOM 223 NZ LYS A 15 -16.140 13.774 3.049 1.00 0.00 N ATOM 0 H LYS A 15 -14.114 12.732 -1.585 1.00 0.00 H new ATOM 0 HA LYS A 15 -13.908 15.367 -2.290 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -12.841 13.943 0.211 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -12.930 15.686 0.059 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -14.851 15.366 1.240 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.521 15.173 -0.368 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.603 12.796 -0.183 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.505 12.774 1.182 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -17.326 13.937 1.303 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -16.929 12.292 1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.916 13.591 3.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -15.288 13.266 3.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -15.943 14.795 3.019 1.00 0.00 H new