USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 110 hydrogens (3 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 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 175:sc= -0.353 (180deg=-0.376) USER MOD Single : A 4 THR OG1 : rot 151:sc= 1.37 USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= -0.0306 (180deg=-0.274) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0173 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.802 0.305 3.122 1.00 0.00 N ATOM 2 CA GLY A 1 -7.901 -0.008 4.195 1.00 0.00 C ATOM 3 C GLY A 1 -6.790 -0.911 3.767 1.00 0.00 C ATOM 4 O GLY A 1 -6.394 -1.813 4.510 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.599 0.863 3.489 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.481 0.916 4.593 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.457 -0.480 5.005 1.00 0.00 H new ATOM 8 N ARG A 2 -6.284 -0.691 2.574 1.00 0.00 N ATOM 9 CA ARG A 2 -5.200 -1.499 2.066 1.00 0.00 C ATOM 10 C ARG A 2 -3.965 -0.658 1.901 1.00 0.00 C ATOM 11 O ARG A 2 -3.919 0.212 1.055 1.00 0.00 O ATOM 12 CB ARG A 2 -5.542 -2.142 0.724 1.00 0.00 C ATOM 13 CG ARG A 2 -6.760 -3.025 0.742 1.00 0.00 C ATOM 14 CD ARG A 2 -6.978 -3.663 -0.610 1.00 0.00 C ATOM 15 NE ARG A 2 -8.216 -4.434 -0.654 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.349 -5.642 -1.221 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.273 -6.288 -1.687 1.00 0.00 N ATOM 18 NH2 ARG A 2 -9.553 -6.207 -1.313 1.00 0.00 N ATOM 0 H ARG A 2 -6.606 0.040 1.939 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.026 -2.294 2.791 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.693 -1.353 -0.013 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.688 -2.731 0.391 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.643 -3.799 1.500 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.636 -2.439 1.018 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.005 -2.889 -1.377 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.136 -4.314 -0.844 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.043 -4.023 -0.221 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.350 -5.861 -1.611 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.377 -7.207 -2.118 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -10.374 -5.720 -0.952 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.654 -7.126 -1.744 1.00 0.00 H new ATOM 32 N ALA A 3 -3.013 -0.883 2.731 1.00 0.00 N ATOM 33 CA ALA A 3 -1.737 -0.226 2.652 1.00 0.00 C ATOM 34 C ALA A 3 -0.683 -1.254 2.355 1.00 0.00 C ATOM 35 O ALA A 3 -0.676 -2.333 2.965 1.00 0.00 O ATOM 36 CB ALA A 3 -1.464 0.515 3.961 1.00 0.00 C ATOM 0 H ALA A 3 -3.090 -1.542 3.506 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.729 0.512 1.850 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.496 1.014 3.902 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.245 1.257 4.129 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.456 -0.196 4.787 1.00 0.00 H new ATOM 41 N THR A 4 0.172 -0.960 1.420 1.00 0.00 N ATOM 42 CA THR A 4 1.190 -1.886 1.009 1.00 0.00 C ATOM 43 C THR A 4 2.355 -1.927 1.993 1.00 0.00 C ATOM 44 O THR A 4 2.860 -0.877 2.431 1.00 0.00 O ATOM 45 CB THR A 4 1.683 -1.545 -0.413 1.00 0.00 C ATOM 46 OG1 THR A 4 1.992 -0.145 -0.494 1.00 0.00 O ATOM 47 CG2 THR A 4 0.622 -1.885 -1.449 1.00 0.00 C ATOM 0 H THR A 4 0.185 -0.071 0.920 1.00 0.00 H new ATOM 0 HA THR A 4 0.746 -2.881 0.997 1.00 0.00 H new ATOM 0 HB THR A 4 2.576 -2.136 -0.618 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.699 -0.004 -1.158 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.992 -1.636 -2.444 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.396 -2.950 -1.402 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.283 -1.313 -1.245 1.00 0.00 H new ATOM 55 N LYS A 5 2.767 -3.133 2.356 1.00 0.00 N ATOM 56 CA LYS A 5 3.892 -3.314 3.251 1.00 0.00 C ATOM 57 C LYS A 5 5.186 -3.236 2.454 1.00 0.00 C ATOM 58 O LYS A 5 6.234 -2.855 2.973 1.00 0.00 O ATOM 59 CB LYS A 5 3.800 -4.650 4.027 1.00 0.00 C ATOM 60 CG LYS A 5 3.848 -5.913 3.167 1.00 0.00 C ATOM 61 CD LYS A 5 3.756 -7.162 4.029 1.00 0.00 C ATOM 62 CE LYS A 5 3.961 -8.440 3.217 1.00 0.00 C ATOM 63 NZ LYS A 5 5.312 -8.503 2.608 1.00 0.00 N ATOM 0 H LYS A 5 2.335 -4.002 2.041 1.00 0.00 H new ATOM 0 HA LYS A 5 3.875 -2.517 3.994 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.618 -4.690 4.746 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.872 -4.655 4.599 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.027 -5.900 2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.774 -5.931 2.592 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.505 -7.112 4.819 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.781 -7.195 4.515 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.814 -9.306 3.862 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.207 -8.495 2.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.510 -9.477 2.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.352 -7.867 1.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.022 -8.209 3.308 1.00 0.00 H new ATOM 77 N SER A 6 5.096 -3.577 1.191 1.00 0.00 N ATOM 78 CA SER A 6 6.212 -3.510 0.299 1.00 0.00 C ATOM 79 C SER A 6 6.267 -2.117 -0.324 1.00 0.00 C ATOM 80 O SER A 6 5.315 -1.327 -0.181 1.00 0.00 O ATOM 81 CB SER A 6 6.072 -4.601 -0.765 1.00 0.00 C ATOM 82 OG SER A 6 4.789 -4.558 -1.387 1.00 0.00 O ATOM 0 H SER A 6 4.236 -3.911 0.757 1.00 0.00 H new ATOM 0 HA SER A 6 7.146 -3.680 0.835 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.849 -4.477 -1.520 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.224 -5.579 -0.308 1.00 0.00 H new ATOM 0 HG SER A 6 4.729 -5.265 -2.063 1.00 0.00 H new ATOM 88 N ILE A 7 7.352 -1.784 -0.971 1.00 0.00 N ATOM 89 CA ILE A 7 7.458 -0.482 -1.574 1.00 0.00 C ATOM 90 C ILE A 7 6.857 -0.495 -2.980 1.00 0.00 C ATOM 91 O ILE A 7 6.890 -1.528 -3.671 1.00 0.00 O ATOM 92 CB ILE A 7 8.916 0.058 -1.615 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.836 -0.882 -2.412 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.440 0.263 -0.195 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.238 -0.357 -2.612 1.00 0.00 C ATOM 0 H ILE A 7 8.165 -2.387 -1.093 1.00 0.00 H new ATOM 0 HA ILE A 7 6.891 0.200 -0.940 1.00 0.00 H new ATOM 0 HB ILE A 7 8.912 1.021 -2.126 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.890 -1.841 -1.897 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.388 -1.069 -3.388 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.461 0.641 -0.235 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.807 0.981 0.326 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.426 -0.687 0.339 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.820 -1.081 -3.183 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.199 0.587 -3.156 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.709 -0.198 -1.642 1.00 0.00 H new ATOM 107 N PRO A 8 6.261 0.610 -3.414 1.00 0.00 N ATOM 108 CA PRO A 8 6.097 1.817 -2.611 1.00 0.00 C ATOM 109 C PRO A 8 4.812 1.759 -1.755 1.00 0.00 C ATOM 110 O PRO A 8 3.871 1.028 -2.086 1.00 0.00 O ATOM 111 CB PRO A 8 5.989 2.929 -3.675 1.00 0.00 C ATOM 112 CG PRO A 8 6.035 2.236 -5.006 1.00 0.00 C ATOM 113 CD PRO A 8 5.709 0.799 -4.743 1.00 0.00 C ATOM 0 HA PRO A 8 6.912 1.966 -1.903 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.062 3.490 -3.560 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.808 3.642 -3.578 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.318 2.677 -5.699 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.020 2.334 -5.462 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.636 0.611 -4.771 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.168 0.135 -5.475 1.00 0.00 H new ATOM 121 N PRO A 9 4.775 2.490 -0.626 1.00 0.00 N ATOM 122 CA PRO A 9 3.606 2.528 0.244 1.00 0.00 C ATOM 123 C PRO A 9 2.447 3.285 -0.399 1.00 0.00 C ATOM 124 O PRO A 9 2.485 4.527 -0.546 1.00 0.00 O ATOM 125 CB PRO A 9 4.094 3.260 1.496 1.00 0.00 C ATOM 126 CG PRO A 9 5.259 4.064 1.042 1.00 0.00 C ATOM 127 CD PRO A 9 5.872 3.313 -0.105 1.00 0.00 C ATOM 0 HA PRO A 9 3.225 1.529 0.455 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.313 3.897 1.911 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.380 2.557 2.278 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.945 5.060 0.730 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.979 4.195 1.850 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.256 3.993 -0.866 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.709 2.698 0.224 1.00 0.00 H new ATOM 135 N ARG A 10 1.474 2.548 -0.839 1.00 0.00 N ATOM 136 CA ARG A 10 0.290 3.093 -1.437 1.00 0.00 C ATOM 137 C ARG A 10 -0.867 2.606 -0.638 1.00 0.00 C ATOM 138 O ARG A 10 -0.915 1.426 -0.267 1.00 0.00 O ATOM 139 CB ARG A 10 0.149 2.669 -2.912 1.00 0.00 C ATOM 140 CG ARG A 10 1.326 3.076 -3.786 1.00 0.00 C ATOM 141 CD ARG A 10 1.587 4.569 -3.687 1.00 0.00 C ATOM 142 NE ARG A 10 2.767 4.977 -4.450 1.00 0.00 N ATOM 143 CZ ARG A 10 3.826 5.616 -3.938 1.00 0.00 C ATOM 144 NH1 ARG A 10 3.935 5.799 -2.618 1.00 0.00 N ATOM 145 NH2 ARG A 10 4.793 6.040 -4.739 1.00 0.00 N ATOM 0 H ARG A 10 1.479 1.529 -0.792 1.00 0.00 H new ATOM 0 HA ARG A 10 0.338 4.182 -1.434 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.032 1.586 -2.959 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.762 3.106 -3.320 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.217 2.527 -3.481 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.124 2.806 -4.823 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.715 5.113 -4.051 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.720 4.844 -2.641 1.00 0.00 H new ATOM 0 HE ARG A 10 2.784 4.758 -5.446 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.208 5.451 -1.993 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.745 6.287 -2.236 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.730 5.879 -5.744 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.600 6.527 -4.350 1.00 0.00 H new ATOM 159 N ALA A 11 -1.753 3.492 -0.310 1.00 0.00 N ATOM 160 CA ALA A 11 -2.866 3.128 0.500 1.00 0.00 C ATOM 161 C ALA A 11 -4.142 3.326 -0.249 1.00 0.00 C ATOM 162 O ALA A 11 -4.280 4.273 -1.038 1.00 0.00 O ATOM 163 CB ALA A 11 -2.873 3.871 1.845 1.00 0.00 C ATOM 0 H ALA A 11 -1.725 4.472 -0.592 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.772 2.068 0.737 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.740 3.560 2.428 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.962 3.635 2.396 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.921 4.945 1.667 1.00 0.00 H new ATOM 168 N PHE A 12 -5.047 2.434 -0.034 1.00 0.00 N ATOM 169 CA PHE A 12 -6.306 2.427 -0.723 1.00 0.00 C ATOM 170 C PHE A 12 -7.447 2.575 0.272 1.00 0.00 C ATOM 171 O PHE A 12 -7.356 2.053 1.399 1.00 0.00 O ATOM 172 CB PHE A 12 -6.453 1.141 -1.551 1.00 0.00 C ATOM 173 CG PHE A 12 -5.370 0.958 -2.584 1.00 0.00 C ATOM 174 CD1 PHE A 12 -4.309 0.093 -2.356 1.00 0.00 C ATOM 175 CD2 PHE A 12 -5.412 1.656 -3.780 1.00 0.00 C ATOM 176 CE1 PHE A 12 -3.315 -0.070 -3.300 1.00 0.00 C ATOM 177 CE2 PHE A 12 -4.421 1.497 -4.728 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.370 0.633 -4.487 1.00 0.00 C ATOM 0 H PHE A 12 -4.938 1.673 0.636 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.342 3.273 -1.409 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.449 0.284 -0.878 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.422 1.150 -2.051 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.260 -0.459 -1.429 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.231 2.333 -3.973 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.495 -0.747 -3.110 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.467 2.047 -5.656 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.593 0.508 -5.226 1.00 0.00 H new ATOM 188 N PRO A 13 -8.531 3.282 -0.143 1.00 0.00 N ATOM 189 CA PRO A 13 -9.706 3.616 0.693 1.00 0.00 C ATOM 190 C PRO A 13 -10.238 2.500 1.600 1.00 0.00 C ATOM 191 O PRO A 13 -10.560 2.755 2.764 1.00 0.00 O ATOM 192 CB PRO A 13 -10.767 3.993 -0.330 1.00 0.00 C ATOM 193 CG PRO A 13 -10.006 4.575 -1.460 1.00 0.00 C ATOM 194 CD PRO A 13 -8.695 3.846 -1.512 1.00 0.00 C ATOM 0 HA PRO A 13 -9.430 4.394 1.405 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.341 3.122 -0.645 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.477 4.711 0.081 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.552 4.458 -2.396 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.850 5.644 -1.313 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.707 3.060 -2.267 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.876 4.519 -1.765 1.00 0.00 H new ATOM 202 N ASP A 14 -10.308 1.270 1.103 1.00 0.00 N ATOM 203 CA ASP A 14 -10.888 0.162 1.892 1.00 0.00 C ATOM 204 C ASP A 14 -9.957 -0.313 3.011 1.00 0.00 C ATOM 205 O ASP A 14 -10.301 -1.228 3.771 1.00 0.00 O ATOM 206 CB ASP A 14 -11.364 -1.030 1.018 1.00 0.00 C ATOM 207 CG ASP A 14 -10.255 -1.884 0.427 1.00 0.00 C ATOM 208 OD1 ASP A 14 -10.044 -3.023 0.901 1.00 0.00 O ATOM 209 OD2 ASP A 14 -9.610 -1.457 -0.539 1.00 0.00 O ATOM 0 H ASP A 14 -9.979 1.006 0.174 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.777 0.583 2.361 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.009 -1.668 1.623 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.974 -0.641 0.203 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.275 2.880 3.516 1.00 0.00 N HETATM 216 C WMH A 101 -2.108 1.887 4.005 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.567 3.773 2.592 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.450 4.521 2.379 1.00 0.00 C HETATM 219 N1 WMH A 101 0.505 4.075 3.178 1.00 0.00 N HETATM 220 N2 WMH A 101 0.058 3.093 3.882 1.00 0.00 N