USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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= -0.14 (180deg=-0.154) USER MOD Single : A 4 THR OG1 : rot 112:sc= 0.791 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.00573 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.635 0.533 3.263 1.00 0.00 N ATOM 2 CA GLY A 1 -7.720 0.081 4.263 1.00 0.00 C ATOM 3 C GLY A 1 -6.585 -0.733 3.698 1.00 0.00 C ATOM 4 O GLY A 1 -5.681 -1.141 4.439 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.437 1.014 3.718 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.313 0.943 4.792 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.259 -0.518 4.997 1.00 0.00 H new ATOM 8 N ARG A 2 -6.627 -0.990 2.402 1.00 0.00 N ATOM 9 CA ARG A 2 -5.576 -1.745 1.744 1.00 0.00 C ATOM 10 C ARG A 2 -4.291 -0.924 1.694 1.00 0.00 C ATOM 11 O ARG A 2 -4.280 0.184 1.186 1.00 0.00 O ATOM 12 CB ARG A 2 -6.015 -2.179 0.341 1.00 0.00 C ATOM 13 CG ARG A 2 -4.993 -3.011 -0.418 1.00 0.00 C ATOM 14 CD ARG A 2 -5.560 -3.506 -1.736 1.00 0.00 C ATOM 15 NE ARG A 2 -4.570 -4.251 -2.522 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.775 -5.444 -3.105 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.922 -6.084 -2.943 1.00 0.00 N ATOM 18 NH2 ARG A 2 -3.815 -5.997 -3.841 1.00 0.00 N ATOM 0 H ARG A 2 -7.379 -0.686 1.784 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.380 -2.649 2.321 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.938 -2.752 0.425 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.245 -1.289 -0.244 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.100 -2.414 -0.604 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.687 -3.861 0.192 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.422 -4.145 -1.542 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.918 -2.656 -2.317 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.649 -3.828 -2.635 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.660 -5.672 -2.372 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.068 -6.989 -3.390 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.924 -5.515 -3.962 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.970 -6.903 -4.284 1.00 0.00 H new ATOM 32 N ALA A 3 -3.252 -1.465 2.266 1.00 0.00 N ATOM 33 CA ALA A 3 -1.946 -0.842 2.337 1.00 0.00 C ATOM 34 C ALA A 3 -0.875 -1.850 2.074 1.00 0.00 C ATOM 35 O ALA A 3 -0.965 -2.991 2.540 1.00 0.00 O ATOM 36 CB ALA A 3 -1.737 -0.156 3.698 1.00 0.00 C ATOM 0 H ALA A 3 -3.285 -2.382 2.712 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.889 -0.073 1.567 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.749 0.304 3.726 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.498 0.611 3.840 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.815 -0.896 4.494 1.00 0.00 H new ATOM 41 N THR A 4 0.096 -1.467 1.295 1.00 0.00 N ATOM 42 CA THR A 4 1.196 -2.328 0.968 1.00 0.00 C ATOM 43 C THR A 4 2.183 -2.406 2.125 1.00 0.00 C ATOM 44 O THR A 4 2.371 -1.427 2.869 1.00 0.00 O ATOM 45 CB THR A 4 1.914 -1.819 -0.298 1.00 0.00 C ATOM 46 OG1 THR A 4 2.272 -0.432 -0.141 1.00 0.00 O ATOM 47 CG2 THR A 4 1.028 -1.976 -1.511 1.00 0.00 C ATOM 0 H THR A 4 0.147 -0.543 0.866 1.00 0.00 H new ATOM 0 HA THR A 4 0.802 -3.326 0.779 1.00 0.00 H new ATOM 0 HB THR A 4 2.817 -2.413 -0.441 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.247 -0.350 -0.089 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.552 -1.611 -2.394 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.779 -3.029 -1.646 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.112 -1.402 -1.370 1.00 0.00 H new ATOM 55 N LYS A 5 2.788 -3.559 2.302 1.00 0.00 N ATOM 56 CA LYS A 5 3.786 -3.724 3.332 1.00 0.00 C ATOM 57 C LYS A 5 5.121 -3.233 2.803 1.00 0.00 C ATOM 58 O LYS A 5 5.992 -2.804 3.559 1.00 0.00 O ATOM 59 CB LYS A 5 3.896 -5.197 3.787 1.00 0.00 C ATOM 60 CG LYS A 5 4.336 -6.161 2.693 1.00 0.00 C ATOM 61 CD LYS A 5 4.440 -7.587 3.194 1.00 0.00 C ATOM 62 CE LYS A 5 4.948 -8.499 2.095 1.00 0.00 C ATOM 63 NZ LYS A 5 5.078 -9.898 2.537 1.00 0.00 N ATOM 0 H LYS A 5 2.606 -4.395 1.746 1.00 0.00 H new ATOM 0 HA LYS A 5 3.491 -3.139 4.203 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.603 -5.257 4.614 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.928 -5.519 4.171 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.626 -6.119 1.867 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.302 -5.845 2.299 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.113 -7.630 4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.464 -7.930 3.538 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.267 -8.452 1.245 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.917 -8.140 1.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.428 -10.480 1.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.748 -9.950 3.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.150 -10.253 2.843 1.00 0.00 H new ATOM 77 N SER A 6 5.250 -3.273 1.505 1.00 0.00 N ATOM 78 CA SER A 6 6.449 -2.900 0.839 1.00 0.00 C ATOM 79 C SER A 6 6.281 -1.559 0.127 1.00 0.00 C ATOM 80 O SER A 6 5.151 -1.062 -0.031 1.00 0.00 O ATOM 81 CB SER A 6 6.820 -4.014 -0.141 1.00 0.00 C ATOM 82 OG SER A 6 5.695 -4.381 -0.935 1.00 0.00 O ATOM 0 H SER A 6 4.505 -3.573 0.876 1.00 0.00 H new ATOM 0 HA SER A 6 7.254 -2.772 1.562 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.634 -3.682 -0.786 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.183 -4.883 0.408 1.00 0.00 H new ATOM 0 HG SER A 6 5.952 -5.093 -1.557 1.00 0.00 H new ATOM 88 N ILE A 7 7.389 -0.978 -0.280 1.00 0.00 N ATOM 89 CA ILE A 7 7.385 0.274 -1.005 1.00 0.00 C ATOM 90 C ILE A 7 7.358 -0.005 -2.514 1.00 0.00 C ATOM 91 O ILE A 7 7.812 -1.074 -2.947 1.00 0.00 O ATOM 92 CB ILE A 7 8.610 1.160 -0.638 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.938 0.439 -0.948 1.00 0.00 C ATOM 94 CG2 ILE A 7 8.539 1.557 0.825 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.182 1.261 -0.653 1.00 0.00 C ATOM 0 H ILE A 7 8.320 -1.362 -0.117 1.00 0.00 H new ATOM 0 HA ILE A 7 6.490 0.827 -0.720 1.00 0.00 H new ATOM 0 HB ILE A 7 8.579 2.061 -1.251 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.981 -0.483 -0.368 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.946 0.155 -2.000 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.400 2.177 1.076 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.622 2.118 1.006 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.544 0.661 1.446 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.070 0.679 -0.899 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.167 2.171 -1.252 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.202 1.523 0.405 1.00 0.00 H new ATOM 107 N PRO A 8 6.807 0.905 -3.337 1.00 0.00 N ATOM 108 CA PRO A 8 6.221 2.179 -2.883 1.00 0.00 C ATOM 109 C PRO A 8 4.915 1.958 -2.106 1.00 0.00 C ATOM 110 O PRO A 8 4.153 1.032 -2.418 1.00 0.00 O ATOM 111 CB PRO A 8 5.935 2.923 -4.192 1.00 0.00 C ATOM 112 CG PRO A 8 5.765 1.851 -5.201 1.00 0.00 C ATOM 113 CD PRO A 8 6.704 0.753 -4.798 1.00 0.00 C ATOM 0 HA PRO A 8 6.882 2.719 -2.205 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.038 3.537 -4.111 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.756 3.590 -4.456 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.735 1.495 -5.223 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.998 2.216 -6.201 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.316 -0.228 -5.073 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.675 0.858 -5.282 1.00 0.00 H new ATOM 121 N PRO A 9 4.668 2.763 -1.064 1.00 0.00 N ATOM 122 CA PRO A 9 3.457 2.658 -0.264 1.00 0.00 C ATOM 123 C PRO A 9 2.213 2.973 -1.085 1.00 0.00 C ATOM 124 O PRO A 9 2.033 4.097 -1.590 1.00 0.00 O ATOM 125 CB PRO A 9 3.638 3.713 0.830 1.00 0.00 C ATOM 126 CG PRO A 9 5.086 4.032 0.832 1.00 0.00 C ATOM 127 CD PRO A 9 5.549 3.835 -0.573 1.00 0.00 C ATOM 0 HA PRO A 9 3.318 1.650 0.125 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.040 4.601 0.623 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.318 3.332 1.800 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.260 5.057 1.161 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.629 3.381 1.517 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.445 4.745 -1.164 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.599 3.546 -0.615 1.00 0.00 H new ATOM 135 N ARG A 10 1.393 1.993 -1.272 1.00 0.00 N ATOM 136 CA ARG A 10 0.175 2.179 -1.987 1.00 0.00 C ATOM 137 C ARG A 10 -0.972 1.900 -1.051 1.00 0.00 C ATOM 138 O ARG A 10 -1.141 0.764 -0.588 1.00 0.00 O ATOM 139 CB ARG A 10 0.109 1.276 -3.231 1.00 0.00 C ATOM 140 CG ARG A 10 -1.116 1.528 -4.098 1.00 0.00 C ATOM 141 CD ARG A 10 -1.130 2.961 -4.614 1.00 0.00 C ATOM 142 NE ARG A 10 -2.363 3.294 -5.325 1.00 0.00 N ATOM 143 CZ ARG A 10 -3.125 4.361 -5.053 1.00 0.00 C ATOM 144 NH1 ARG A 10 -2.828 5.161 -4.032 1.00 0.00 N ATOM 145 NH2 ARG A 10 -4.187 4.620 -5.794 1.00 0.00 N ATOM 0 H ARG A 10 1.548 1.043 -0.934 1.00 0.00 H new ATOM 0 HA ARG A 10 0.117 3.207 -2.345 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.007 1.430 -3.830 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.112 0.233 -2.914 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.121 0.834 -4.939 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.021 1.336 -3.521 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.003 3.646 -3.775 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.280 3.111 -5.280 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.662 2.673 -6.077 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.014 4.964 -3.449 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.414 5.972 -3.832 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.427 4.007 -6.573 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.767 5.433 -5.587 1.00 0.00 H new ATOM 159 N ALA A 11 -1.721 2.924 -0.714 1.00 0.00 N ATOM 160 CA ALA A 11 -2.813 2.741 0.188 1.00 0.00 C ATOM 161 C ALA A 11 -4.122 3.158 -0.433 1.00 0.00 C ATOM 162 O ALA A 11 -4.191 4.107 -1.232 1.00 0.00 O ATOM 163 CB ALA A 11 -2.598 3.420 1.557 1.00 0.00 C ATOM 0 H ALA A 11 -1.590 3.878 -1.051 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.858 1.670 0.386 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.465 3.241 2.192 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.709 3.007 2.032 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.468 4.493 1.415 1.00 0.00 H new ATOM 168 N PHE A 12 -5.136 2.431 -0.087 1.00 0.00 N ATOM 169 CA PHE A 12 -6.467 2.619 -0.589 1.00 0.00 C ATOM 170 C PHE A 12 -7.404 2.930 0.565 1.00 0.00 C ATOM 171 O PHE A 12 -7.156 2.496 1.702 1.00 0.00 O ATOM 172 CB PHE A 12 -6.935 1.364 -1.334 1.00 0.00 C ATOM 173 CG PHE A 12 -6.133 1.043 -2.557 1.00 0.00 C ATOM 174 CD1 PHE A 12 -5.037 0.197 -2.489 1.00 0.00 C ATOM 175 CD2 PHE A 12 -6.475 1.592 -3.780 1.00 0.00 C ATOM 176 CE1 PHE A 12 -4.302 -0.098 -3.613 1.00 0.00 C ATOM 177 CE2 PHE A 12 -5.743 1.303 -4.907 1.00 0.00 C ATOM 178 CZ PHE A 12 -4.656 0.457 -4.822 1.00 0.00 C ATOM 0 H PHE A 12 -5.061 1.661 0.577 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.473 3.455 -1.289 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.894 0.514 -0.653 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.979 1.493 -1.621 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.757 -0.236 -1.540 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.325 2.254 -3.850 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.452 -0.761 -3.548 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.018 1.737 -5.857 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.081 0.229 -5.707 1.00 0.00 H new ATOM 188 N PRO A 13 -8.501 3.671 0.306 1.00 0.00 N ATOM 189 CA PRO A 13 -9.452 4.111 1.346 1.00 0.00 C ATOM 190 C PRO A 13 -10.207 2.968 2.026 1.00 0.00 C ATOM 191 O PRO A 13 -10.901 3.185 3.008 1.00 0.00 O ATOM 192 CB PRO A 13 -10.436 4.999 0.583 1.00 0.00 C ATOM 193 CG PRO A 13 -10.348 4.532 -0.824 1.00 0.00 C ATOM 194 CD PRO A 13 -8.916 4.148 -1.032 1.00 0.00 C ATOM 0 HA PRO A 13 -8.924 4.609 2.159 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.449 4.895 0.973 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.168 6.052 0.669 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.010 3.684 -0.998 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.648 5.318 -1.517 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.813 3.369 -1.788 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -8.315 4.995 -1.363 1.00 0.00 H new ATOM 202 N ASP A 14 -10.087 1.763 1.503 1.00 0.00 N ATOM 203 CA ASP A 14 -10.751 0.617 2.119 1.00 0.00 C ATOM 204 C ASP A 14 -9.856 0.042 3.205 1.00 0.00 C ATOM 205 O ASP A 14 -10.259 -0.842 3.967 1.00 0.00 O ATOM 206 CB ASP A 14 -11.072 -0.481 1.103 1.00 0.00 C ATOM 207 CG ASP A 14 -9.855 -1.245 0.657 1.00 0.00 C ATOM 208 OD1 ASP A 14 -9.631 -2.356 1.146 1.00 0.00 O ATOM 209 OD2 ASP A 14 -9.104 -0.736 -0.183 1.00 0.00 O ATOM 0 H ASP A 14 -9.546 1.548 0.666 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.693 0.969 2.539 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.789 -1.175 1.541 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.552 -0.034 0.233 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.161 2.128 3.178 1.00 0.00 N HETATM 216 C WMH A 101 -2.152 1.306 3.718 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.308 3.055 2.245 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.078 3.574 1.983 1.00 0.00 C HETATM 219 N1 WMH A 101 0.807 2.958 2.764 1.00 0.00 N HETATM 220 N2 WMH A 101 0.205 2.086 3.499 1.00 0.00 N