USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 hydrogens (14 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 NoAdj-H: A 3 ABA HN2 : A 3 ABA N : A 2 ARG C :(H bumps) USER MOD NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 ABA H : A 11 ABA N : A 10 ILE C :(H bumps) USER MOD Set 1.1: A 4 THR OG1 : rot 116:sc= 1.06 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.0959 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.165 (180deg=-0.165) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.481 -1.011 2.120 1.00 0.00 N ATOM 2 CA GLY A 1 6.784 -0.443 3.255 1.00 0.00 C ATOM 3 C GLY A 1 5.521 0.296 2.862 1.00 0.00 C ATOM 4 O GLY A 1 4.644 0.524 3.697 1.00 0.00 O ATOM 0 H2 GLY A 1 8.336 -1.504 2.449 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.530 -1.239 3.955 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.451 0.241 3.779 1.00 0.00 H new ATOM 8 N ARG A 2 5.430 0.690 1.597 1.00 0.00 N ATOM 9 CA ARG A 2 4.269 1.426 1.109 1.00 0.00 C ATOM 10 C ARG A 2 3.001 0.575 1.201 1.00 0.00 C ATOM 11 O ARG A 2 3.042 -0.650 1.060 1.00 0.00 O ATOM 12 CB ARG A 2 4.499 1.908 -0.331 1.00 0.00 C ATOM 13 CG ARG A 2 3.950 0.974 -1.398 1.00 0.00 C ATOM 14 CD ARG A 2 4.408 1.377 -2.789 1.00 0.00 C ATOM 15 NE ARG A 2 5.788 0.976 -3.047 1.00 0.00 N ATOM 16 CZ ARG A 2 6.437 1.216 -4.184 1.00 0.00 C ATOM 17 NH1 ARG A 2 5.860 1.923 -5.151 1.00 0.00 N ATOM 18 NH2 ARG A 2 7.667 0.749 -4.346 1.00 0.00 N ATOM 0 H ARG A 2 6.145 0.513 0.891 1.00 0.00 H new ATOM 0 HA ARG A 2 4.132 2.301 1.745 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.039 2.889 -0.451 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.569 2.036 -0.492 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.273 -0.046 -1.190 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.861 0.977 -1.359 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.753 0.922 -3.532 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.317 2.457 -2.902 1.00 0.00 H new ATOM 0 HE ARG A 2 6.287 0.480 -2.308 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.915 2.285 -5.024 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.363 2.104 -6.020 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.110 0.210 -3.602 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.171 0.929 -5.215 1.00 0.00 H new HETATM 32 N ABA A 3 1.878 1.233 1.442 1.00 0.00 N HETATM 33 CA ABA A 3 0.598 0.551 1.556 1.00 0.00 C HETATM 34 C ABA A 3 -0.453 1.286 0.739 1.00 0.00 C HETATM 35 O ABA A 3 -0.512 2.516 0.761 1.00 0.00 O HETATM 36 CB ABA A 3 0.168 0.478 3.023 1.00 0.00 C HETATM 37 CG ABA A 3 -0.730 -0.698 3.334 1.00 0.00 C HETATM 0 HG3 ABA A 3 -0.207 -1.626 3.102 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -1.637 -0.632 2.733 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -0.994 -0.685 4.391 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -0.350 1.400 3.287 1.00 0.00 H new HETATM 0 HB2 ABA A 3 1.057 0.421 3.651 1.00 0.00 H new HETATM 0 HA ABA A 3 0.702 -0.464 1.171 1.00 0.00 H new HETATM 0 H ABA A 3 1.958 2.075 0.873 1.00 0.00 H new ATOM 45 N THR A 4 -1.269 0.539 0.008 1.00 0.00 N ATOM 46 CA THR A 4 -2.306 1.137 -0.818 1.00 0.00 C ATOM 47 C THR A 4 -3.439 1.686 0.044 1.00 0.00 C ATOM 48 O THR A 4 -3.829 1.072 1.039 1.00 0.00 O ATOM 49 CB THR A 4 -2.882 0.129 -1.835 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.500 -0.972 -1.155 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.791 -0.391 -2.760 1.00 0.00 C ATOM 0 H THR A 4 -1.232 -0.480 -0.029 1.00 0.00 H new ATOM 0 HA THR A 4 -1.839 1.954 -1.368 1.00 0.00 H new ATOM 0 HB THR A 4 -3.632 0.648 -2.432 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.461 -0.979 -1.349 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.221 -1.100 -3.468 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.348 0.443 -3.305 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.021 -0.889 -2.171 1.00 0.00 H new ATOM 59 N LYS A 5 -3.976 2.832 -0.352 1.00 0.00 N ATOM 60 CA LYS A 5 -5.077 3.455 0.367 1.00 0.00 C ATOM 61 C LYS A 5 -6.395 2.831 -0.088 1.00 0.00 C ATOM 62 O LYS A 5 -7.351 3.522 -0.443 1.00 0.00 O ATOM 63 CB LYS A 5 -5.082 4.972 0.128 1.00 0.00 C ATOM 64 CG LYS A 5 -6.018 5.737 1.051 1.00 0.00 C ATOM 65 CD LYS A 5 -6.058 7.217 0.704 1.00 0.00 C ATOM 66 CE LYS A 5 -7.037 7.969 1.590 1.00 0.00 C ATOM 67 NZ LYS A 5 -7.114 9.412 1.233 1.00 0.00 N ATOM 0 H LYS A 5 -3.664 3.351 -1.173 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.954 3.284 1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.069 5.354 0.256 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.368 5.166 -0.906 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.022 5.319 0.980 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.693 5.613 2.084 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.062 7.645 0.815 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.343 7.339 -0.341 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.026 7.520 1.501 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.734 7.869 2.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.792 9.889 1.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.176 9.847 1.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.428 9.509 0.246 1.00 0.00 H new ATOM 81 N SER A 6 -6.420 1.511 -0.093 1.00 0.00 N ATOM 82 CA SER A 6 -7.584 0.758 -0.516 1.00 0.00 C ATOM 83 C SER A 6 -7.638 -0.552 0.247 1.00 0.00 C ATOM 84 O SER A 6 -6.622 -1.218 0.383 1.00 0.00 O ATOM 85 CB SER A 6 -7.499 0.489 -2.020 1.00 0.00 C ATOM 86 OG SER A 6 -6.263 -0.129 -2.355 1.00 0.00 O ATOM 0 H SER A 6 -5.632 0.931 0.197 1.00 0.00 H new ATOM 0 HA SER A 6 -8.489 1.330 -0.309 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.326 -0.152 -2.326 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.602 1.426 -2.568 1.00 0.00 H new ATOM 0 HG SER A 6 -6.231 -0.293 -3.321 1.00 0.00 H new ATOM 92 N ILE A 7 -8.811 -0.914 0.747 1.00 0.00 N ATOM 93 CA ILE A 7 -8.966 -2.152 1.499 1.00 0.00 C ATOM 94 C ILE A 7 -9.315 -3.320 0.577 1.00 0.00 C ATOM 95 O ILE A 7 -10.187 -3.196 -0.283 1.00 0.00 O ATOM 96 CB ILE A 7 -10.041 -2.022 2.603 1.00 0.00 C ATOM 97 CG1 ILE A 7 -11.366 -1.516 2.015 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.553 -1.092 3.705 1.00 0.00 C ATOM 99 CD1 ILE A 7 -12.496 -1.451 3.022 1.00 0.00 C ATOM 0 H ILE A 7 -9.668 -0.370 0.646 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.006 -2.351 1.975 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.217 -3.008 3.033 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.210 -0.523 1.593 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.661 -2.169 1.193 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.319 -1.009 4.476 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.639 -1.494 4.143 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.351 -0.106 3.286 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.399 -1.085 2.533 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.681 -2.446 3.426 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.223 -0.775 3.832 1.00 0.00 H new ATOM 111 N PRO A 8 -8.646 -4.476 0.744 1.00 0.00 N ATOM 112 CA PRO A 8 -7.599 -4.673 1.754 1.00 0.00 C ATOM 113 C PRO A 8 -6.310 -3.948 1.379 1.00 0.00 C ATOM 114 O PRO A 8 -5.850 -4.039 0.239 1.00 0.00 O ATOM 115 CB PRO A 8 -7.372 -6.195 1.762 1.00 0.00 C ATOM 116 CG PRO A 8 -8.451 -6.773 0.906 1.00 0.00 C ATOM 117 CD PRO A 8 -8.854 -5.688 -0.049 1.00 0.00 C ATOM 0 HA PRO A 8 -7.891 -4.276 2.726 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.386 -6.445 1.370 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.422 -6.592 2.776 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.093 -7.651 0.369 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.299 -7.093 1.512 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.242 -5.693 -0.951 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.891 -5.792 -0.367 1.00 0.00 H new ATOM 125 N PRO A 9 -5.722 -3.198 2.327 1.00 0.00 N ATOM 126 CA PRO A 9 -4.492 -2.435 2.085 1.00 0.00 C ATOM 127 C PRO A 9 -3.326 -3.332 1.688 1.00 0.00 C ATOM 128 O PRO A 9 -2.860 -4.157 2.478 1.00 0.00 O ATOM 129 CB PRO A 9 -4.213 -1.756 3.430 1.00 0.00 C ATOM 130 CG PRO A 9 -5.516 -1.770 4.150 1.00 0.00 C ATOM 131 CD PRO A 9 -6.216 -3.019 3.700 1.00 0.00 C ATOM 0 HA PRO A 9 -4.607 -1.733 1.259 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.447 -2.292 3.991 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.851 -0.737 3.290 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.367 -1.772 5.230 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.104 -0.884 3.912 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.968 -3.871 4.333 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.300 -2.907 3.728 1.00 0.00 H new ATOM 139 N ILE A 10 -2.853 -3.163 0.463 1.00 0.00 N ATOM 140 CA ILE A 10 -1.741 -3.950 -0.039 1.00 0.00 C ATOM 141 C ILE A 10 -0.430 -3.387 0.485 1.00 0.00 C ATOM 142 O ILE A 10 -0.115 -2.215 0.267 1.00 0.00 O ATOM 143 CB ILE A 10 -1.714 -3.971 -1.583 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.059 -4.465 -2.130 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.577 -4.852 -2.083 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.161 -4.404 -3.640 1.00 0.00 C ATOM 0 H ILE A 10 -3.224 -2.485 -0.203 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.871 -4.973 0.313 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.545 -2.956 -1.943 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.218 -5.493 -1.805 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.860 -3.866 -1.696 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.572 -4.856 -3.173 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.373 -4.462 -1.717 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.717 -5.869 -1.717 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.139 -4.769 -3.954 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.035 -3.373 -3.972 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.383 -5.026 -4.083 1.00 0.00 H new HETATM 158 N ABA A 11 0.326 -4.220 1.180 1.00 0.00 N HETATM 159 CA ABA A 11 1.604 -3.804 1.738 1.00 0.00 C HETATM 160 C ABA A 11 2.746 -4.266 0.846 1.00 0.00 C HETATM 161 O ABA A 11 2.894 -5.459 0.583 1.00 0.00 O HETATM 162 CB ABA A 11 1.786 -4.370 3.148 1.00 0.00 C HETATM 163 CG ABA A 11 0.650 -4.037 4.093 1.00 0.00 C HETATM 0 HG3 ABA A 11 -0.282 -4.444 3.700 1.00 0.00 H new HETATM 0 HG2 ABA A 11 0.562 -2.955 4.189 1.00 0.00 H new HETATM 0 HG1 ABA A 11 0.851 -4.472 5.072 1.00 0.00 H new HETATM 0 HB3 ABA A 11 2.717 -3.987 3.565 1.00 0.00 H new HETATM 0 HB2 ABA A 11 1.887 -5.453 3.084 1.00 0.00 H new HETATM 0 HA ABA A 11 1.614 -2.715 1.793 1.00 0.00 H new ATOM 171 N PHE A 12 3.553 -3.322 0.397 1.00 0.00 N ATOM 172 CA PHE A 12 4.693 -3.630 -0.450 1.00 0.00 C ATOM 173 C PHE A 12 5.912 -3.920 0.415 1.00 0.00 C ATOM 174 O PHE A 12 5.987 -3.454 1.551 1.00 0.00 O ATOM 175 CB PHE A 12 4.982 -2.478 -1.418 1.00 0.00 C ATOM 176 CG PHE A 12 3.993 -2.362 -2.548 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.633 -2.251 -2.300 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.432 -2.357 -3.863 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.732 -2.139 -3.342 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.534 -2.245 -4.907 1.00 0.00 C ATOM 181 CZ PHE A 12 2.183 -2.136 -4.646 1.00 0.00 C ATOM 0 H PHE A 12 3.440 -2.330 0.606 1.00 0.00 H new ATOM 0 HA PHE A 12 4.459 -4.514 -1.043 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.991 -1.542 -0.860 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.980 -2.610 -1.835 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.274 -2.252 -1.281 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.488 -2.442 -4.074 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.675 -2.054 -3.136 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.889 -2.243 -5.927 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.480 -2.049 -5.461 1.00 0.00 H new ATOM 191 N PRO A 13 6.879 -4.702 -0.102 1.00 0.00 N ATOM 192 CA PRO A 13 8.099 -5.062 0.635 1.00 0.00 C ATOM 193 C PRO A 13 8.864 -3.839 1.141 1.00 0.00 C ATOM 194 O PRO A 13 9.520 -3.895 2.181 1.00 0.00 O ATOM 195 CB PRO A 13 8.942 -5.830 -0.396 1.00 0.00 C ATOM 196 CG PRO A 13 8.312 -5.544 -1.720 1.00 0.00 C ATOM 197 CD PRO A 13 6.857 -5.308 -1.441 1.00 0.00 C ATOM 0 HA PRO A 13 7.866 -5.641 1.528 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.981 -5.501 -0.377 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.942 -6.899 -0.184 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.766 -4.671 -2.188 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.448 -6.380 -2.406 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.406 -4.644 -2.178 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.286 -6.236 -1.456 1.00 0.00 H new ATOM 205 N ASP A 14 8.770 -2.742 0.400 1.00 0.00 N ATOM 206 CA ASP A 14 9.442 -1.501 0.769 1.00 0.00 C ATOM 207 C ASP A 14 8.793 -0.859 1.992 1.00 0.00 C ATOM 208 O ASP A 14 9.473 -0.238 2.809 1.00 0.00 O ATOM 209 CB ASP A 14 9.463 -0.519 -0.409 1.00 0.00 C ATOM 210 CG ASP A 14 8.125 -0.391 -1.114 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.157 0.108 -0.507 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.038 -0.798 -2.289 1.00 0.00 O ATOM 0 H ASP A 14 8.232 -2.686 -0.465 1.00 0.00 H new ATOM 0 HA ASP A 14 10.471 -1.749 1.028 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.770 0.463 -0.048 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.215 -0.843 -1.129 1.00 0.00 H new TER 217 ASP A 14