USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=4 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 113:sc= 2.09 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.933 USER MOD Single : A 1 GLY N :NH3+ 177:sc= -0.269 (180deg=-0.278) USER MOD Single : A 5 LYS NZ :NH3+ -158:sc= -0.129 (180deg=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.507 -1.074 2.305 1.00 0.00 N ATOM 2 CA GLY A 1 6.719 -0.494 3.371 1.00 0.00 C ATOM 3 C GLY A 1 5.520 0.263 2.841 1.00 0.00 C ATOM 4 O GLY A 1 4.680 0.738 3.609 1.00 0.00 O ATOM 0 H2 GLY A 1 8.345 -1.540 2.707 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.382 -1.283 4.043 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.343 0.180 3.958 1.00 0.00 H new ATOM 8 N ARG A 2 5.443 0.381 1.522 1.00 0.00 N ATOM 9 CA ARG A 2 4.350 1.086 0.871 1.00 0.00 C ATOM 10 C ARG A 2 3.025 0.364 1.104 1.00 0.00 C ATOM 11 O ARG A 2 2.980 -0.861 1.179 1.00 0.00 O ATOM 12 CB ARG A 2 4.625 1.202 -0.630 1.00 0.00 C ATOM 13 CG ARG A 2 4.191 2.524 -1.241 1.00 0.00 C ATOM 14 CD ARG A 2 4.893 3.701 -0.576 1.00 0.00 C ATOM 15 NE ARG A 2 6.331 3.474 -0.433 1.00 0.00 N ATOM 16 CZ ARG A 2 7.194 4.366 0.049 1.00 0.00 C ATOM 17 NH1 ARG A 2 6.786 5.583 0.397 1.00 0.00 N ATOM 18 NH2 ARG A 2 8.468 4.029 0.176 1.00 0.00 N ATOM 0 H ARG A 2 6.132 -0.007 0.878 1.00 0.00 H new ATOM 0 HA ARG A 2 4.278 2.085 1.302 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.692 1.067 -0.804 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.112 0.390 -1.146 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.411 2.523 -2.308 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.112 2.637 -1.138 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.725 4.603 -1.165 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.455 3.876 0.406 1.00 0.00 H new ATOM 0 HE ARG A 2 6.699 2.568 -0.723 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.804 5.840 0.296 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.455 6.259 0.765 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.778 3.096 -0.094 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.140 4.703 0.544 1.00 0.00 H new HETATM 32 N ABA A 3 1.950 1.124 1.215 1.00 0.00 N HETATM 33 CA ABA A 3 0.633 0.549 1.434 1.00 0.00 C HETATM 34 C ABA A 3 -0.404 1.321 0.636 1.00 0.00 C HETATM 35 O ABA A 3 -0.408 2.552 0.645 1.00 0.00 O HETATM 36 CB ABA A 3 0.276 0.570 2.921 1.00 0.00 C HETATM 37 CG ABA A 3 -0.324 -0.727 3.418 1.00 0.00 C HETATM 0 HG3 ABA A 3 0.387 -1.539 3.266 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -1.240 -0.939 2.867 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -0.552 -0.639 4.480 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -0.429 1.381 3.106 1.00 0.00 H new HETATM 0 HB2 ABA A 3 1.174 0.790 3.499 1.00 0.00 H new HETATM 0 HA ABA A 3 0.644 -0.488 1.099 1.00 0.00 H new HETATM 0 H ABA A 3 2.059 1.928 0.597 1.00 0.00 H new ATOM 45 N THR A 4 -1.266 0.600 -0.065 1.00 0.00 N ATOM 46 CA THR A 4 -2.298 1.227 -0.874 1.00 0.00 C ATOM 47 C THR A 4 -3.418 1.776 0.004 1.00 0.00 C ATOM 48 O THR A 4 -3.764 1.183 1.027 1.00 0.00 O ATOM 49 CB THR A 4 -2.887 0.248 -1.908 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.477 -0.879 -1.250 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.813 -0.228 -2.875 1.00 0.00 C ATOM 0 H THR A 4 -1.271 -0.420 -0.089 1.00 0.00 H new ATOM 0 HA THR A 4 -1.825 2.049 -1.411 1.00 0.00 H new ATOM 0 HB THR A 4 -3.656 0.776 -2.471 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.447 -0.866 -1.386 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.252 -0.918 -3.596 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.393 0.628 -3.402 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.024 -0.736 -2.321 1.00 0.00 H new ATOM 59 N LYS A 5 -3.986 2.902 -0.406 1.00 0.00 N ATOM 60 CA LYS A 5 -5.075 3.533 0.328 1.00 0.00 C ATOM 61 C LYS A 5 -6.403 2.860 -0.033 1.00 0.00 C ATOM 62 O LYS A 5 -7.396 3.520 -0.354 1.00 0.00 O ATOM 63 CB LYS A 5 -5.122 5.034 0.017 1.00 0.00 C ATOM 64 CG LYS A 5 -6.098 5.810 0.890 1.00 0.00 C ATOM 65 CD LYS A 5 -6.252 7.246 0.415 1.00 0.00 C ATOM 66 CE LYS A 5 -7.411 7.934 1.118 1.00 0.00 C ATOM 67 NZ LYS A 5 -8.701 7.231 0.869 1.00 0.00 N ATOM 0 H LYS A 5 -3.708 3.401 -1.251 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.905 3.412 1.398 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.124 5.453 0.142 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.396 5.171 -1.029 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.070 5.316 0.879 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.749 5.803 1.923 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.330 7.796 0.604 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.416 7.260 -0.662 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.217 7.970 2.190 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.486 8.965 0.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.491 7.889 1.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.726 6.889 -0.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.788 6.424 1.519 1.00 0.00 H new ATOM 81 N SER A 6 -6.401 1.542 0.015 1.00 0.00 N ATOM 82 CA SER A 6 -7.575 0.752 -0.307 1.00 0.00 C ATOM 83 C SER A 6 -7.766 -0.339 0.737 1.00 0.00 C ATOM 84 O SER A 6 -6.959 -0.466 1.655 1.00 0.00 O ATOM 85 CB SER A 6 -7.413 0.132 -1.696 1.00 0.00 C ATOM 86 OG SER A 6 -6.211 -0.622 -1.782 1.00 0.00 O ATOM 0 H SER A 6 -5.586 0.988 0.278 1.00 0.00 H new ATOM 0 HA SER A 6 -8.455 1.396 -0.307 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.266 -0.511 -1.912 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.407 0.919 -2.451 1.00 0.00 H new ATOM 0 HG SER A 6 -6.131 -1.009 -2.679 1.00 0.00 H new ATOM 92 N ILE A 7 -8.818 -1.132 0.589 1.00 0.00 N ATOM 93 CA ILE A 7 -9.085 -2.219 1.517 1.00 0.00 C ATOM 94 C ILE A 7 -9.472 -3.480 0.750 1.00 0.00 C ATOM 95 O ILE A 7 -10.404 -3.468 -0.053 1.00 0.00 O ATOM 96 CB ILE A 7 -10.192 -1.884 2.560 1.00 0.00 C ATOM 97 CG1 ILE A 7 -11.528 -1.504 1.892 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.728 -0.780 3.503 1.00 0.00 C ATOM 99 CD1 ILE A 7 -11.571 -0.106 1.301 1.00 0.00 C ATOM 0 H ILE A 7 -9.499 -1.042 -0.165 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.162 -2.380 2.074 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.370 -2.789 3.140 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.740 -2.224 1.101 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.326 -1.596 2.629 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.516 -0.562 4.223 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.833 -1.106 4.032 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.503 0.118 2.928 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -12.549 0.070 0.854 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.394 0.627 2.088 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.800 -0.010 0.536 1.00 0.00 H new ATOM 111 N PRO A 8 -8.756 -4.591 0.982 1.00 0.00 N ATOM 112 CA PRO A 8 -7.635 -4.636 1.927 1.00 0.00 C ATOM 113 C PRO A 8 -6.410 -3.878 1.412 1.00 0.00 C ATOM 114 O PRO A 8 -6.115 -3.896 0.215 1.00 0.00 O ATOM 115 CB PRO A 8 -7.333 -6.132 2.048 1.00 0.00 C ATOM 116 CG PRO A 8 -7.804 -6.719 0.762 1.00 0.00 C ATOM 117 CD PRO A 8 -8.985 -5.893 0.333 1.00 0.00 C ATOM 0 HA PRO A 8 -7.881 -4.161 2.877 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.268 -6.310 2.198 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.853 -6.573 2.898 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.016 -6.692 0.010 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.086 -7.764 0.891 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.033 -5.797 -0.752 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.925 -6.341 0.655 1.00 0.00 H new ATOM 125 N PRO A 9 -5.691 -3.182 2.307 1.00 0.00 N ATOM 126 CA PRO A 9 -4.506 -2.409 1.937 1.00 0.00 C ATOM 127 C PRO A 9 -3.352 -3.305 1.502 1.00 0.00 C ATOM 128 O PRO A 9 -2.906 -4.170 2.258 1.00 0.00 O ATOM 129 CB PRO A 9 -4.134 -1.655 3.224 1.00 0.00 C ATOM 130 CG PRO A 9 -5.310 -1.802 4.131 1.00 0.00 C ATOM 131 CD PRO A 9 -5.978 -3.087 3.743 1.00 0.00 C ATOM 0 HA PRO A 9 -4.704 -1.751 1.091 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.235 -2.073 3.677 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.928 -0.605 3.017 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.996 -1.826 5.175 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.993 -0.960 4.023 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.573 -3.936 4.294 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.050 -3.061 3.940 1.00 0.00 H new ATOM 139 N ILE A 10 -2.866 -3.091 0.289 1.00 0.00 N ATOM 140 CA ILE A 10 -1.759 -3.873 -0.233 1.00 0.00 C ATOM 141 C ILE A 10 -0.451 -3.345 0.334 1.00 0.00 C ATOM 142 O ILE A 10 -0.144 -2.158 0.203 1.00 0.00 O ATOM 143 CB ILE A 10 -1.710 -3.832 -1.777 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.037 -4.319 -2.372 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.549 -4.667 -2.304 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.417 -5.726 -1.959 1.00 0.00 C ATOM 0 H ILE A 10 -3.222 -2.382 -0.352 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.907 -4.910 0.070 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.553 -2.798 -2.085 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.831 -3.636 -2.071 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.974 -4.275 -3.459 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.534 -4.623 -3.393 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.389 -4.274 -1.912 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.670 -5.702 -1.984 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.367 -5.997 -2.421 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.644 -6.422 -2.284 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.514 -5.773 -0.874 1.00 0.00 H new HETATM 158 N ABA A 11 0.308 -4.217 0.975 1.00 0.00 N HETATM 159 CA ABA A 11 1.574 -3.826 1.569 1.00 0.00 C HETATM 160 C ABA A 11 2.743 -4.279 0.706 1.00 0.00 C HETATM 161 O ABA A 11 2.867 -5.459 0.379 1.00 0.00 O HETATM 162 CB ABA A 11 1.709 -4.408 2.978 1.00 0.00 C HETATM 163 CG ABA A 11 2.497 -3.525 3.922 1.00 0.00 C HETATM 0 HG3 ABA A 11 2.002 -2.558 4.014 1.00 0.00 H new HETATM 0 HG2 ABA A 11 3.504 -3.381 3.530 1.00 0.00 H new HETATM 0 HG1 ABA A 11 2.553 -3.999 4.902 1.00 0.00 H new HETATM 0 HB3 ABA A 11 2.193 -5.383 2.915 1.00 0.00 H new HETATM 0 HB2 ABA A 11 0.714 -4.572 3.392 1.00 0.00 H new HETATM 0 HA ABA A 11 1.592 -2.738 1.633 1.00 0.00 H new ATOM 171 N PHE A 12 3.597 -3.334 0.356 1.00 0.00 N ATOM 172 CA PHE A 12 4.771 -3.610 -0.452 1.00 0.00 C ATOM 173 C PHE A 12 5.968 -3.867 0.461 1.00 0.00 C ATOM 174 O PHE A 12 5.990 -3.396 1.596 1.00 0.00 O ATOM 175 CB PHE A 12 5.064 -2.442 -1.403 1.00 0.00 C ATOM 176 CG PHE A 12 4.009 -2.223 -2.457 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.722 -1.841 -2.109 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.310 -2.399 -3.797 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.757 -1.641 -3.077 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.350 -2.201 -4.770 1.00 0.00 C ATOM 181 CZ PHE A 12 2.071 -1.821 -4.410 1.00 0.00 C ATOM 0 H PHE A 12 3.496 -2.355 0.624 1.00 0.00 H new ATOM 0 HA PHE A 12 4.583 -4.497 -1.057 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.171 -1.529 -0.817 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.021 -2.619 -1.894 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.471 -1.698 -1.068 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.308 -2.695 -4.085 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.758 -1.344 -2.792 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.599 -2.343 -5.811 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.319 -1.665 -5.169 1.00 0.00 H new ATOM 191 N PRO A 13 6.967 -4.633 -0.014 1.00 0.00 N ATOM 192 CA PRO A 13 8.167 -4.972 0.772 1.00 0.00 C ATOM 193 C PRO A 13 8.919 -3.745 1.297 1.00 0.00 C ATOM 194 O PRO A 13 9.573 -3.812 2.336 1.00 0.00 O ATOM 195 CB PRO A 13 9.042 -5.741 -0.222 1.00 0.00 C ATOM 196 CG PRO A 13 8.088 -6.280 -1.229 1.00 0.00 C ATOM 197 CD PRO A 13 6.997 -5.254 -1.351 1.00 0.00 C ATOM 0 HA PRO A 13 7.903 -5.536 1.667 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.781 -5.088 -0.687 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.591 -6.543 0.272 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.581 -6.442 -2.187 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.686 -7.242 -0.911 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.217 -4.523 -2.129 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.041 -5.711 -1.604 1.00 0.00 H new ATOM 205 N ASP A 14 8.827 -2.638 0.572 1.00 0.00 N ATOM 206 CA ASP A 14 9.502 -1.400 0.963 1.00 0.00 C ATOM 207 C ASP A 14 8.776 -0.726 2.126 1.00 0.00 C ATOM 208 O ASP A 14 9.352 0.096 2.841 1.00 0.00 O ATOM 209 CB ASP A 14 9.592 -0.434 -0.226 1.00 0.00 C ATOM 210 CG ASP A 14 8.282 0.274 -0.505 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.249 -0.411 -0.642 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.281 1.520 -0.595 1.00 0.00 O ATOM 0 H ASP A 14 8.291 -2.569 -0.293 1.00 0.00 H new ATOM 0 HA ASP A 14 10.511 -1.658 1.286 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.366 0.308 -0.028 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.898 -0.986 -1.115 1.00 0.00 H new TER 217 ASP A 14