USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 105 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 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+ 171:sc= -0.232 (180deg=-0.355) USER MOD Single : A 4 THR OG1 : rot 172:sc= -0.358 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.549 -1.917 1.555 1.00 0.00 N ATOM 2 CA GLY A 1 -7.917 -3.039 2.186 1.00 0.00 C ATOM 3 C GLY A 1 -6.751 -3.531 1.373 1.00 0.00 C ATOM 4 O GLY A 1 -6.532 -4.737 1.252 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.435 -1.693 2.051 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.576 -2.756 3.182 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.641 -3.844 2.314 1.00 0.00 H new ATOM 8 N ARG A 2 -6.010 -2.602 0.798 1.00 0.00 N ATOM 9 CA ARG A 2 -4.855 -2.922 -0.029 1.00 0.00 C ATOM 10 C ARG A 2 -3.681 -2.053 0.407 1.00 0.00 C ATOM 11 O ARG A 2 -3.828 -0.848 0.545 1.00 0.00 O ATOM 12 CB ARG A 2 -5.158 -2.678 -1.526 1.00 0.00 C ATOM 13 CG ARG A 2 -6.275 -3.539 -2.125 1.00 0.00 C ATOM 14 CD ARG A 2 -5.893 -5.011 -2.229 1.00 0.00 C ATOM 15 NE ARG A 2 -4.779 -5.233 -3.176 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.311 -6.435 -3.559 1.00 0.00 C ATOM 17 NH1 ARG A 2 -4.860 -7.551 -3.088 1.00 0.00 N ATOM 18 NH2 ARG A 2 -3.300 -6.517 -4.428 1.00 0.00 N ATOM 0 H ARG A 2 -6.190 -1.602 0.890 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.611 -3.977 0.098 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.422 -1.629 -1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.245 -2.851 -2.096 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.171 -3.443 -1.511 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.526 -3.162 -3.117 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.610 -5.382 -1.244 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.760 -5.588 -2.549 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.329 -4.407 -3.571 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.640 -7.499 -2.433 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.501 -8.459 -3.382 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.880 -5.667 -4.804 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.948 -7.430 -4.716 1.00 0.00 H new ATOM 32 N ALA A 3 -2.552 -2.664 0.642 1.00 0.00 N ATOM 33 CA ALA A 3 -1.333 -1.979 1.082 1.00 0.00 C ATOM 34 C ALA A 3 -0.125 -2.565 0.423 1.00 0.00 C ATOM 35 O ALA A 3 -0.006 -3.793 0.322 1.00 0.00 O ATOM 36 CB ALA A 3 -1.184 -2.054 2.613 1.00 0.00 C ATOM 0 H ALA A 3 -2.435 -3.672 0.536 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.417 -0.932 0.790 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.272 -1.539 2.916 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.043 -1.579 3.086 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.131 -3.098 2.923 1.00 0.00 H new ATOM 41 N THR A 4 0.747 -1.721 -0.066 1.00 0.00 N ATOM 42 CA THR A 4 1.960 -2.180 -0.659 1.00 0.00 C ATOM 43 C THR A 4 2.974 -2.438 0.441 1.00 0.00 C ATOM 44 O THR A 4 3.017 -1.709 1.448 1.00 0.00 O ATOM 45 CB THR A 4 2.532 -1.156 -1.685 1.00 0.00 C ATOM 46 OG1 THR A 4 2.770 0.113 -1.059 1.00 0.00 O ATOM 47 CG2 THR A 4 1.583 -0.970 -2.855 1.00 0.00 C ATOM 0 H THR A 4 0.631 -0.708 -0.061 1.00 0.00 H new ATOM 0 HA THR A 4 1.751 -3.099 -1.206 1.00 0.00 H new ATOM 0 HB THR A 4 3.476 -1.556 -2.055 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.247 0.701 -1.682 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.006 -0.251 -3.556 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.436 -1.925 -3.360 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.624 -0.601 -2.491 1.00 0.00 H new ATOM 55 N LYS A 5 3.742 -3.481 0.292 1.00 0.00 N ATOM 56 CA LYS A 5 4.776 -3.802 1.248 1.00 0.00 C ATOM 57 C LYS A 5 6.083 -3.170 0.805 1.00 0.00 C ATOM 58 O LYS A 5 7.112 -3.239 1.495 1.00 0.00 O ATOM 59 CB LYS A 5 4.920 -5.313 1.400 1.00 0.00 C ATOM 60 CG LYS A 5 3.644 -5.998 1.857 1.00 0.00 C ATOM 61 CD LYS A 5 3.852 -7.481 2.078 1.00 0.00 C ATOM 62 CE LYS A 5 2.570 -8.143 2.538 1.00 0.00 C ATOM 63 NZ LYS A 5 2.770 -9.564 2.877 1.00 0.00 N ATOM 0 H LYS A 5 3.673 -4.132 -0.490 1.00 0.00 H new ATOM 0 HA LYS A 5 4.502 -3.400 2.224 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.230 -5.739 0.446 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.714 -5.525 2.116 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.295 -5.538 2.782 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.863 -5.847 1.112 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.195 -7.946 1.154 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.633 -7.636 2.822 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.182 -7.614 3.409 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.818 -8.060 1.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.867 -9.977 3.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.116 -10.075 2.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.468 -9.643 3.644 1.00 0.00 H new ATOM 77 N SER A 6 6.034 -2.575 -0.352 1.00 0.00 N ATOM 78 CA SER A 6 7.142 -1.885 -0.918 1.00 0.00 C ATOM 79 C SER A 6 7.008 -0.400 -0.609 1.00 0.00 C ATOM 80 O SER A 6 5.936 0.191 -0.824 1.00 0.00 O ATOM 81 CB SER A 6 7.150 -2.110 -2.423 1.00 0.00 C ATOM 82 OG SER A 6 7.123 -3.508 -2.731 1.00 0.00 O ATOM 0 H SER A 6 5.199 -2.560 -0.937 1.00 0.00 H new ATOM 0 HA SER A 6 8.076 -2.256 -0.497 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.288 -1.618 -2.873 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.040 -1.655 -2.858 1.00 0.00 H new ATOM 0 HG SER A 6 7.127 -3.629 -3.704 1.00 0.00 H new ATOM 88 N ILE A 7 8.060 0.170 -0.076 1.00 0.00 N ATOM 89 CA ILE A 7 8.129 1.579 0.258 1.00 0.00 C ATOM 90 C ILE A 7 8.479 2.380 -1.009 1.00 0.00 C ATOM 91 O ILE A 7 9.377 1.981 -1.750 1.00 0.00 O ATOM 92 CB ILE A 7 9.202 1.803 1.372 1.00 0.00 C ATOM 93 CG1 ILE A 7 8.775 1.063 2.659 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.450 3.288 1.643 1.00 0.00 C ATOM 95 CD1 ILE A 7 9.768 1.141 3.796 1.00 0.00 C ATOM 0 H ILE A 7 8.915 -0.341 0.145 1.00 0.00 H new ATOM 0 HA ILE A 7 7.166 1.922 0.637 1.00 0.00 H new ATOM 0 HB ILE A 7 10.148 1.391 1.021 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.824 1.473 2.998 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.602 0.014 2.418 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.203 3.395 2.424 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.802 3.770 0.731 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.522 3.759 1.967 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.381 0.593 4.655 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.715 0.703 3.482 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.924 2.184 4.072 1.00 0.00 H new ATOM 107 N PRO A 8 7.806 3.525 -1.286 1.00 0.00 N ATOM 108 CA PRO A 8 6.772 4.133 -0.418 1.00 0.00 C ATOM 109 C PRO A 8 5.489 3.294 -0.337 1.00 0.00 C ATOM 110 O PRO A 8 4.934 2.897 -1.373 1.00 0.00 O ATOM 111 CB PRO A 8 6.475 5.478 -1.109 1.00 0.00 C ATOM 112 CG PRO A 8 7.593 5.678 -2.069 1.00 0.00 C ATOM 113 CD PRO A 8 7.994 4.311 -2.503 1.00 0.00 C ATOM 0 HA PRO A 8 7.118 4.221 0.612 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.514 5.453 -1.623 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.428 6.291 -0.385 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.277 6.283 -2.919 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.426 6.200 -1.598 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.373 3.947 -3.321 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.027 4.282 -2.849 1.00 0.00 H new ATOM 121 N PRO A 9 5.000 3.003 0.887 1.00 0.00 N ATOM 122 CA PRO A 9 3.815 2.203 1.068 1.00 0.00 C ATOM 123 C PRO A 9 2.560 2.999 0.761 1.00 0.00 C ATOM 124 O PRO A 9 2.302 4.061 1.357 1.00 0.00 O ATOM 125 CB PRO A 9 3.841 1.795 2.547 1.00 0.00 C ATOM 126 CG PRO A 9 5.097 2.368 3.110 1.00 0.00 C ATOM 127 CD PRO A 9 5.540 3.445 2.175 1.00 0.00 C ATOM 0 HA PRO A 9 3.802 1.344 0.397 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.967 2.179 3.073 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.825 0.710 2.653 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.924 2.770 4.108 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.864 1.599 3.204 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.146 4.419 2.465 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.626 3.535 2.148 1.00 0.00 H new ATOM 135 N ILE A 10 1.820 2.523 -0.176 1.00 0.00 N ATOM 136 CA ILE A 10 0.600 3.134 -0.576 1.00 0.00 C ATOM 137 C ILE A 10 -0.521 2.264 -0.070 1.00 0.00 C ATOM 138 O ILE A 10 -0.536 1.048 -0.331 1.00 0.00 O ATOM 139 CB ILE A 10 0.530 3.271 -2.124 1.00 0.00 C ATOM 140 CG1 ILE A 10 1.727 4.106 -2.626 1.00 0.00 C ATOM 141 CG2 ILE A 10 -0.793 3.907 -2.550 1.00 0.00 C ATOM 142 CD1 ILE A 10 1.813 4.244 -4.133 1.00 0.00 C ATOM 0 H ILE A 10 2.050 1.678 -0.699 1.00 0.00 H new ATOM 0 HA ILE A 10 0.525 4.140 -0.163 1.00 0.00 H new ATOM 0 HB ILE A 10 0.581 2.278 -2.571 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.669 5.102 -2.186 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.648 3.651 -2.263 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.822 3.994 -3.636 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.621 3.283 -2.214 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.881 4.898 -2.104 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.683 4.846 -4.394 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.906 3.256 -4.584 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.911 4.730 -4.506 1.00 0.00 H new ATOM 154 N ALA A 11 -1.401 2.834 0.712 1.00 0.00 N ATOM 155 CA ALA A 11 -2.483 2.078 1.240 1.00 0.00 C ATOM 156 C ALA A 11 -3.788 2.616 0.780 1.00 0.00 C ATOM 157 O ALA A 11 -4.000 3.835 0.720 1.00 0.00 O ATOM 158 CB ALA A 11 -2.455 1.969 2.769 1.00 0.00 C ATOM 0 H ALA A 11 -1.382 3.815 0.990 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.361 1.067 0.852 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.307 1.380 3.107 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.531 1.483 3.082 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.507 2.966 3.206 1.00 0.00 H new ATOM 163 N PHE A 12 -4.645 1.728 0.464 1.00 0.00 N ATOM 164 CA PHE A 12 -5.948 2.030 -0.006 1.00 0.00 C ATOM 165 C PHE A 12 -6.914 1.534 1.043 1.00 0.00 C ATOM 166 O PHE A 12 -6.859 0.339 1.400 1.00 0.00 O ATOM 167 CB PHE A 12 -6.204 1.296 -1.329 1.00 0.00 C ATOM 168 CG PHE A 12 -5.163 1.551 -2.395 1.00 0.00 C ATOM 169 CD1 PHE A 12 -4.078 0.700 -2.543 1.00 0.00 C ATOM 170 CD2 PHE A 12 -5.274 2.632 -3.247 1.00 0.00 C ATOM 171 CE1 PHE A 12 -3.133 0.924 -3.516 1.00 0.00 C ATOM 172 CE2 PHE A 12 -4.331 2.860 -4.222 1.00 0.00 C ATOM 173 CZ PHE A 12 -3.260 2.007 -4.359 1.00 0.00 C ATOM 0 H PHE A 12 -4.456 0.727 0.526 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.066 3.100 -0.178 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.251 0.225 -1.133 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.180 1.593 -1.713 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.974 -0.150 -1.885 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.111 3.307 -3.147 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.293 0.253 -3.620 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.431 3.710 -4.881 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.520 2.186 -5.125 1.00 0.00 H new ATOM 183 N PRO A 13 -7.800 2.423 1.574 1.00 0.00 N ATOM 184 CA PRO A 13 -8.795 2.086 2.637 1.00 0.00 C ATOM 185 C PRO A 13 -9.688 0.881 2.299 1.00 0.00 C ATOM 186 O PRO A 13 -10.403 0.359 3.161 1.00 0.00 O ATOM 187 CB PRO A 13 -9.639 3.355 2.731 1.00 0.00 C ATOM 188 CG PRO A 13 -8.707 4.436 2.324 1.00 0.00 C ATOM 189 CD PRO A 13 -7.877 3.857 1.216 1.00 0.00 C ATOM 0 HA PRO A 13 -8.297 1.796 3.562 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.507 3.307 2.073 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.014 3.511 3.742 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.252 5.317 1.986 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.081 4.750 3.160 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.343 4.006 0.242 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.889 4.315 1.170 1.00 0.00 H new ATOM 197 N ASP A 14 -9.650 0.481 1.049 1.00 0.00 N ATOM 198 CA ASP A 14 -10.336 -0.696 0.523 1.00 0.00 C ATOM 199 C ASP A 14 -9.823 -1.944 1.225 1.00 0.00 C ATOM 200 O ASP A 14 -10.566 -2.891 1.474 1.00 0.00 O ATOM 201 CB ASP A 14 -10.013 -0.842 -0.966 1.00 0.00 C ATOM 202 CG ASP A 14 -10.359 0.374 -1.781 1.00 0.00 C ATOM 203 OD1 ASP A 14 -9.664 1.415 -1.647 1.00 0.00 O ATOM 204 OD2 ASP A 14 -11.307 0.314 -2.592 1.00 0.00 O ATOM 0 H ASP A 14 -9.121 0.981 0.335 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.408 -0.580 0.682 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.950 -1.054 -1.079 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.553 -1.701 -1.364 1.00 0.00 H new