USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 106 hydrogens (9 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 H2 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 11 2AGH1AA : A 11 2AG C1A : A 3 RVJ NE :(H bumps) USER MOD NoAdj-H: A 11 2AG H2 : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 2AG H1E : A 11 2AG C1E : A 3 RVJ NG :(H bumps) USER MOD NoAdj-H: A 11 2AG H : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0787 (180deg=-0.0787) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.794 USER MOD Single : A 5 LYS NZ :NH3+ -163:sc= 1.26 (180deg=1.16) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.265 -1.102 -0.776 1.00 0.00 N ATOM 2 CA GLY A 1 -7.345 -1.825 -1.582 1.00 0.00 C ATOM 3 C GLY A 1 -6.426 -2.639 -0.733 1.00 0.00 C ATOM 4 O GLY A 1 -6.880 -3.492 0.041 1.00 0.00 O ATOM 0 H3 GLY A 1 -8.895 -0.542 -1.385 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.888 -2.476 -2.267 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.766 -1.132 -2.192 1.00 0.00 H new ATOM 8 N ARG A 2 -5.159 -2.363 -0.834 1.00 0.00 N ATOM 9 CA ARG A 2 -4.150 -3.069 -0.102 1.00 0.00 C ATOM 10 C ARG A 2 -2.994 -2.096 0.096 1.00 0.00 C ATOM 11 O ARG A 2 -2.993 -1.020 -0.523 1.00 0.00 O ATOM 12 CB ARG A 2 -3.702 -4.274 -0.952 1.00 0.00 C ATOM 13 CG ARG A 2 -2.951 -5.370 -0.211 1.00 0.00 C ATOM 14 CD ARG A 2 -3.816 -5.969 0.888 1.00 0.00 C ATOM 15 NE ARG A 2 -5.133 -6.402 0.390 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.202 -6.659 1.165 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.103 -6.610 2.492 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.360 -6.981 0.605 1.00 0.00 N ATOM 0 H ARG A 2 -4.792 -1.628 -1.438 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.507 -3.430 0.862 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.585 -4.715 -1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.068 -3.908 -1.759 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.653 -6.150 -0.911 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.037 -4.963 0.221 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.299 -6.821 1.330 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.954 -5.233 1.680 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.242 -6.515 -0.618 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.211 -6.376 2.929 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.919 -6.806 3.072 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.438 -7.033 -0.411 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.172 -7.176 1.190 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.062 -2.424 0.963 1.00 0.00 N HETATM 33 CA RVJ A 3 -0.886 -1.613 1.138 1.00 0.00 C HETATM 34 CB RVJ A 3 -0.743 -1.093 2.567 1.00 0.00 C HETATM 35 NG RVJ A 3 0.122 0.030 2.644 1.00 0.00 N HETATM 36 ND RVJ A 3 1.501 0.022 2.788 1.00 0.00 N HETATM 37 NE RVJ A 3 1.927 1.240 2.723 1.00 0.00 N HETATM 38 C RVJ A 3 0.348 -2.348 0.682 1.00 0.00 C HETATM 39 O RVJ A 3 0.694 -3.410 1.212 1.00 0.00 O ATOM 44 N THR A 4 0.998 -1.793 -0.299 1.00 0.00 N ATOM 45 CA THR A 4 2.174 -2.371 -0.865 1.00 0.00 C ATOM 46 C THR A 4 3.411 -2.008 -0.043 1.00 0.00 C ATOM 47 O THR A 4 3.427 -0.987 0.655 1.00 0.00 O ATOM 48 CB THR A 4 2.332 -1.919 -2.329 1.00 0.00 C ATOM 49 OG1 THR A 4 2.257 -0.482 -2.419 1.00 0.00 O ATOM 50 CG2 THR A 4 1.243 -2.530 -3.193 1.00 0.00 C ATOM 0 H THR A 4 0.719 -0.913 -0.732 1.00 0.00 H new ATOM 0 HA THR A 4 2.072 -3.456 -0.846 1.00 0.00 H new ATOM 0 HB THR A 4 3.306 -2.255 -2.685 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.360 -0.207 -3.354 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.369 -2.201 -4.224 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.310 -3.617 -3.148 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.267 -2.212 -2.827 1.00 0.00 H new ATOM 58 N LYS A 5 4.424 -2.851 -0.080 1.00 0.00 N ATOM 59 CA LYS A 5 5.656 -2.584 0.663 1.00 0.00 C ATOM 60 C LYS A 5 6.742 -1.988 -0.206 1.00 0.00 C ATOM 61 O LYS A 5 7.812 -1.622 0.274 1.00 0.00 O ATOM 62 CB LYS A 5 6.151 -3.808 1.456 1.00 0.00 C ATOM 63 CG LYS A 5 5.629 -3.880 2.903 1.00 0.00 C ATOM 64 CD LYS A 5 4.106 -3.946 3.011 1.00 0.00 C ATOM 65 CE LYS A 5 3.549 -5.269 2.526 1.00 0.00 C ATOM 66 NZ LYS A 5 2.076 -5.308 2.616 1.00 0.00 N ATOM 0 H LYS A 5 4.427 -3.722 -0.610 1.00 0.00 H new ATOM 0 HA LYS A 5 5.399 -1.824 1.401 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.851 -4.713 0.929 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.241 -3.797 1.476 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.056 -4.757 3.389 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.984 -3.007 3.451 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.811 -3.789 4.049 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.668 -3.135 2.429 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.855 -5.436 1.493 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.971 -6.081 3.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.751 -6.294 2.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.773 -4.897 3.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.666 -4.761 1.833 1.00 0.00 H new ATOM 80 N SER A 6 6.454 -1.870 -1.463 1.00 0.00 N ATOM 81 CA SER A 6 7.362 -1.258 -2.400 1.00 0.00 C ATOM 82 C SER A 6 7.194 0.258 -2.300 1.00 0.00 C ATOM 83 O SER A 6 6.089 0.731 -2.072 1.00 0.00 O ATOM 84 CB SER A 6 7.025 -1.745 -3.802 1.00 0.00 C ATOM 85 OG SER A 6 7.016 -3.168 -3.848 1.00 0.00 O ATOM 0 H SER A 6 5.580 -2.195 -1.877 1.00 0.00 H new ATOM 0 HA SER A 6 8.396 -1.524 -2.179 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.051 -1.360 -4.103 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.754 -1.357 -4.513 1.00 0.00 H new ATOM 0 HG SER A 6 6.796 -3.465 -4.756 1.00 0.00 H new ATOM 91 N ILE A 7 8.274 1.003 -2.431 1.00 0.00 N ATOM 92 CA ILE A 7 8.211 2.452 -2.313 1.00 0.00 C ATOM 93 C ILE A 7 8.138 3.128 -3.689 1.00 0.00 C ATOM 94 O ILE A 7 8.797 2.679 -4.639 1.00 0.00 O ATOM 95 CB ILE A 7 9.406 3.029 -1.512 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.749 2.641 -2.170 1.00 0.00 C ATOM 97 CG2 ILE A 7 9.337 2.555 -0.062 1.00 0.00 C ATOM 98 CD1 ILE A 7 11.969 3.265 -1.529 1.00 0.00 C ATOM 0 H ILE A 7 9.206 0.633 -2.619 1.00 0.00 H new ATOM 0 HA ILE A 7 7.296 2.671 -1.763 1.00 0.00 H new ATOM 0 HB ILE A 7 9.344 4.117 -1.520 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.853 1.556 -2.139 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.720 2.929 -3.221 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.180 2.964 0.495 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.405 2.896 0.388 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.377 1.466 -0.033 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.865 2.937 -2.056 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.893 4.351 -1.583 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.029 2.957 -0.485 1.00 0.00 H new ATOM 110 N PRO A 8 7.323 4.193 -3.840 1.00 0.00 N ATOM 111 CA PRO A 8 6.453 4.722 -2.773 1.00 0.00 C ATOM 112 C PRO A 8 5.297 3.760 -2.497 1.00 0.00 C ATOM 113 O PRO A 8 4.764 3.154 -3.426 1.00 0.00 O ATOM 114 CB PRO A 8 5.916 6.038 -3.365 1.00 0.00 C ATOM 115 CG PRO A 8 6.787 6.314 -4.540 1.00 0.00 C ATOM 116 CD PRO A 8 7.187 4.974 -5.064 1.00 0.00 C ATOM 0 HA PRO A 8 6.978 4.858 -1.827 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.872 5.940 -3.662 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.966 6.848 -2.637 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.254 6.888 -5.298 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.660 6.899 -4.252 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.434 4.556 -5.732 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.121 5.018 -5.625 1.00 0.00 H new ATOM 124 N PRO A 9 4.926 3.579 -1.235 1.00 0.00 N ATOM 125 CA PRO A 9 3.906 2.614 -0.858 1.00 0.00 C ATOM 126 C PRO A 9 2.482 3.109 -1.118 1.00 0.00 C ATOM 127 O PRO A 9 2.137 4.269 -0.833 1.00 0.00 O ATOM 128 CB PRO A 9 4.155 2.422 0.632 1.00 0.00 C ATOM 129 CG PRO A 9 4.695 3.728 1.099 1.00 0.00 C ATOM 130 CD PRO A 9 5.466 4.299 -0.060 1.00 0.00 C ATOM 0 HA PRO A 9 3.976 1.697 -1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.235 2.164 1.157 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.863 1.613 0.814 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.889 4.398 1.399 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.339 3.595 1.968 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.317 5.375 -0.148 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.537 4.134 0.052 1.00 0.00 H new ATOM 138 N ILE A 10 1.672 2.250 -1.673 1.00 0.00 N ATOM 139 CA ILE A 10 0.291 2.563 -1.943 1.00 0.00 C ATOM 140 C ILE A 10 -0.543 1.794 -0.951 1.00 0.00 C ATOM 141 O ILE A 10 -0.476 0.566 -0.923 1.00 0.00 O ATOM 142 CB ILE A 10 -0.173 2.168 -3.403 1.00 0.00 C ATOM 143 CG1 ILE A 10 0.583 2.928 -4.517 1.00 0.00 C ATOM 144 CG2 ILE A 10 -1.668 2.370 -3.579 1.00 0.00 C ATOM 145 CD1 ILE A 10 1.995 2.456 -4.771 1.00 0.00 C ATOM 0 H ILE A 10 1.950 1.309 -1.953 1.00 0.00 H new ATOM 0 HA ILE A 10 0.168 3.643 -1.858 1.00 0.00 H new ATOM 0 HB ILE A 10 0.071 1.111 -3.507 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.016 2.842 -5.444 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.611 3.986 -4.258 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.956 2.090 -4.592 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.206 1.748 -2.864 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.916 3.417 -3.408 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.439 3.051 -5.569 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.586 2.569 -3.862 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.980 1.407 -5.066 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.911 2.063 2.545 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.218 1.329 2.501 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.605 1.873 2.294 1.00 0.00 C HETATM 160 CA 2AG A 11 -2.136 1.831 0.853 1.00 0.00 C HETATM 161 C 2AG A 11 -3.507 2.431 0.842 1.00 0.00 C HETATM 162 O 2AG A 11 -3.705 3.578 1.273 1.00 0.00 O HETATM 163 N 2AG A 11 -1.276 2.492 -0.104 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.292 1.314 2.930 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -1.623 2.907 2.637 1.00 0.00 H new HETATM 0 HA 2AG A 11 -2.164 0.788 0.536 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.862 3.145 2.425 1.00 0.00 H new ATOM 169 N PHE A 12 -4.442 1.697 0.346 1.00 0.00 N ATOM 170 CA PHE A 12 -5.814 2.118 0.372 1.00 0.00 C ATOM 171 C PHE A 12 -6.600 1.145 1.224 1.00 0.00 C ATOM 172 O PHE A 12 -6.371 -0.056 1.129 1.00 0.00 O ATOM 173 CB PHE A 12 -6.427 2.180 -1.038 1.00 0.00 C ATOM 174 CG PHE A 12 -5.810 3.197 -1.963 1.00 0.00 C ATOM 175 CD1 PHE A 12 -5.384 2.831 -3.225 1.00 0.00 C ATOM 176 CD2 PHE A 12 -5.668 4.521 -1.571 1.00 0.00 C ATOM 177 CE1 PHE A 12 -4.831 3.763 -4.082 1.00 0.00 C ATOM 178 CE2 PHE A 12 -5.113 5.453 -2.421 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.696 5.074 -3.678 1.00 0.00 C ATOM 0 H PHE A 12 -4.285 0.788 -0.090 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.857 3.124 0.789 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.341 1.195 -1.498 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.491 2.396 -0.945 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.484 1.805 -3.545 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.996 4.824 -0.588 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.505 3.465 -5.067 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.005 6.479 -2.102 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.264 5.804 -4.347 1.00 0.00 H new ATOM 189 N PRO A 13 -7.517 1.630 2.083 1.00 0.00 N ATOM 190 CA PRO A 13 -8.378 0.755 2.908 1.00 0.00 C ATOM 191 C PRO A 13 -9.271 -0.116 2.039 1.00 0.00 C ATOM 192 O PRO A 13 -9.629 -1.240 2.395 1.00 0.00 O ATOM 193 CB PRO A 13 -9.226 1.735 3.725 1.00 0.00 C ATOM 194 CG PRO A 13 -8.463 3.013 3.703 1.00 0.00 C ATOM 195 CD PRO A 13 -7.754 3.052 2.379 1.00 0.00 C ATOM 0 HA PRO A 13 -7.798 0.071 3.527 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.217 1.859 3.288 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.369 1.378 4.745 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.131 3.868 3.813 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.751 3.056 4.528 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.363 3.527 1.610 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.821 3.612 2.438 1.00 0.00 H new ATOM 203 N ASP A 14 -9.573 0.404 0.876 1.00 0.00 N ATOM 204 CA ASP A 14 -10.402 -0.283 -0.115 1.00 0.00 C ATOM 205 C ASP A 14 -9.544 -1.140 -1.011 1.00 0.00 C ATOM 206 O ASP A 14 -10.041 -1.826 -1.896 1.00 0.00 O ATOM 207 CB ASP A 14 -11.174 0.712 -0.988 1.00 0.00 C ATOM 208 CG ASP A 14 -12.203 1.508 -0.242 1.00 0.00 C ATOM 209 OD1 ASP A 14 -11.921 2.670 0.125 1.00 0.00 O ATOM 210 OD2 ASP A 14 -13.316 0.993 -0.009 1.00 0.00 O ATOM 0 H ASP A 14 -9.253 1.325 0.576 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.113 -0.902 0.432 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.466 1.398 -1.452 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.665 0.167 -1.794 1.00 0.00 H new TER 215 ASP A 14