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 115:sc= 1.11 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.0842 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0591 (180deg=-0.0591) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.614 -0.902 2.079 1.00 0.00 N ATOM 2 CA GLY A 1 6.959 -0.175 3.149 1.00 0.00 C ATOM 3 C GLY A 1 5.662 0.475 2.708 1.00 0.00 C ATOM 4 O GLY A 1 4.797 0.774 3.534 1.00 0.00 O ATOM 0 H2 GLY A 1 8.494 -1.326 2.435 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.756 -0.857 3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.634 0.592 3.528 1.00 0.00 H new ATOM 8 N ARG A 2 5.531 0.710 1.407 1.00 0.00 N ATOM 9 CA ARG A 2 4.339 1.345 0.851 1.00 0.00 C ATOM 10 C ARG A 2 3.081 0.519 1.109 1.00 0.00 C ATOM 11 O ARG A 2 3.135 -0.702 1.245 1.00 0.00 O ATOM 12 CB ARG A 2 4.509 1.570 -0.650 1.00 0.00 C ATOM 13 CG ARG A 2 5.518 2.654 -0.994 1.00 0.00 C ATOM 14 CD ARG A 2 5.828 2.661 -2.480 1.00 0.00 C ATOM 15 NE ARG A 2 6.513 1.440 -2.895 1.00 0.00 N ATOM 16 CZ ARG A 2 6.791 1.123 -4.158 1.00 0.00 C ATOM 17 NH1 ARG A 2 6.417 1.928 -5.149 1.00 0.00 N ATOM 18 NH2 ARG A 2 7.441 0.000 -4.425 1.00 0.00 N ATOM 0 H ARG A 2 6.239 0.469 0.713 1.00 0.00 H new ATOM 0 HA ARG A 2 4.219 2.305 1.353 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.820 0.635 -1.116 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.543 1.835 -1.081 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.127 3.627 -0.697 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.436 2.493 -0.429 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.902 2.768 -3.044 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.448 3.525 -2.718 1.00 0.00 H new ATOM 0 HE ARG A 2 6.798 0.785 -2.167 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.915 2.792 -4.943 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.632 1.681 -6.115 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.726 -0.617 -3.665 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.656 -0.247 -5.391 1.00 0.00 H new HETATM 32 N ABA A 3 1.948 1.199 1.171 1.00 0.00 N HETATM 33 CA ABA A 3 0.670 0.546 1.406 1.00 0.00 C HETATM 34 C ABA A 3 -0.427 1.291 0.661 1.00 0.00 C HETATM 35 O ABA A 3 -0.492 2.520 0.711 1.00 0.00 O HETATM 36 CB ABA A 3 0.358 0.505 2.904 1.00 0.00 C HETATM 37 CG ABA A 3 -0.723 -0.486 3.273 1.00 0.00 C HETATM 0 HG3 ABA A 3 -0.413 -1.489 2.979 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -1.647 -0.226 2.756 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -0.889 -0.459 4.350 1.00 0.00 H new HETATM 0 HB3 ABA A 3 0.053 1.500 3.230 1.00 0.00 H new HETATM 0 HB2 ABA A 3 1.268 0.256 3.449 1.00 0.00 H new HETATM 0 HA ABA A 3 0.722 -0.479 1.038 1.00 0.00 H new HETATM 0 H ABA A 3 1.996 2.028 0.579 1.00 0.00 H new ATOM 45 N THR A 4 -1.275 0.554 -0.043 1.00 0.00 N ATOM 46 CA THR A 4 -2.355 1.166 -0.801 1.00 0.00 C ATOM 47 C THR A 4 -3.457 1.666 0.125 1.00 0.00 C ATOM 48 O THR A 4 -3.809 1.004 1.103 1.00 0.00 O ATOM 49 CB THR A 4 -2.960 0.189 -1.833 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.554 -0.936 -1.172 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.899 -0.294 -2.811 1.00 0.00 C ATOM 0 H THR A 4 -1.236 -0.463 -0.104 1.00 0.00 H new ATOM 0 HA THR A 4 -1.922 2.010 -1.337 1.00 0.00 H new ATOM 0 HB THR A 4 -3.730 0.725 -2.388 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.523 -0.929 -1.321 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.350 -0.981 -3.527 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.478 0.560 -3.342 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.108 -0.808 -2.265 1.00 0.00 H new ATOM 59 N LYS A 5 -4.008 2.828 -0.196 1.00 0.00 N ATOM 60 CA LYS A 5 -5.086 3.413 0.590 1.00 0.00 C ATOM 61 C LYS A 5 -6.419 2.826 0.145 1.00 0.00 C ATOM 62 O LYS A 5 -7.375 3.548 -0.132 1.00 0.00 O ATOM 63 CB LYS A 5 -5.101 4.938 0.443 1.00 0.00 C ATOM 64 CG LYS A 5 -3.822 5.611 0.918 1.00 0.00 C ATOM 65 CD LYS A 5 -3.920 7.128 0.830 1.00 0.00 C ATOM 66 CE LYS A 5 -4.126 7.597 -0.602 1.00 0.00 C ATOM 67 NZ LYS A 5 -4.246 9.078 -0.690 1.00 0.00 N ATOM 0 H LYS A 5 -3.724 3.387 -1.000 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.922 3.177 1.641 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.267 5.192 -0.604 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.943 5.340 1.006 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.617 5.318 1.948 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.983 5.265 0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.747 7.476 1.449 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.011 7.575 1.232 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.290 7.264 -1.217 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.025 7.135 -1.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.385 9.357 -1.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.059 9.395 -0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.378 9.519 -0.325 1.00 0.00 H new ATOM 81 N SER A 6 -6.455 1.508 0.062 1.00 0.00 N ATOM 82 CA SER A 6 -7.636 0.787 -0.365 1.00 0.00 C ATOM 83 C SER A 6 -7.694 -0.550 0.350 1.00 0.00 C ATOM 84 O SER A 6 -6.680 -1.221 0.458 1.00 0.00 O ATOM 85 CB SER A 6 -7.582 0.573 -1.879 1.00 0.00 C ATOM 86 OG SER A 6 -6.354 -0.038 -2.260 1.00 0.00 O ATOM 0 H SER A 6 -5.662 0.908 0.290 1.00 0.00 H new ATOM 0 HA SER A 6 -8.529 1.362 -0.119 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.417 -0.053 -2.192 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.691 1.530 -2.390 1.00 0.00 H new ATOM 0 HG SER A 6 -6.340 -0.167 -3.231 1.00 0.00 H new ATOM 92 N ILE A 7 -8.867 -0.926 0.837 1.00 0.00 N ATOM 93 CA ILE A 7 -9.032 -2.191 1.546 1.00 0.00 C ATOM 94 C ILE A 7 -9.389 -3.306 0.560 1.00 0.00 C ATOM 95 O ILE A 7 -10.282 -3.135 -0.268 1.00 0.00 O ATOM 96 CB ILE A 7 -10.128 -2.093 2.644 1.00 0.00 C ATOM 97 CG1 ILE A 7 -9.704 -1.135 3.766 1.00 0.00 C ATOM 98 CG2 ILE A 7 -10.443 -3.466 3.229 1.00 0.00 C ATOM 99 CD1 ILE A 7 -9.868 0.334 3.427 1.00 0.00 C ATOM 0 H ILE A 7 -9.721 -0.374 0.755 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.084 -2.422 2.032 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.027 -1.699 2.170 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.289 -1.358 4.658 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.660 -1.324 4.014 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.213 -3.367 3.994 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -10.800 -4.125 2.438 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.541 -3.888 3.673 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.546 0.941 4.273 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.261 0.576 2.555 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.915 0.542 3.209 1.00 0.00 H new ATOM 111 N PRO A 8 -8.704 -4.467 0.631 1.00 0.00 N ATOM 112 CA PRO A 8 -7.627 -4.729 1.597 1.00 0.00 C ATOM 113 C PRO A 8 -6.344 -3.984 1.240 1.00 0.00 C ATOM 114 O PRO A 8 -5.904 -4.011 0.089 1.00 0.00 O ATOM 115 CB PRO A 8 -7.405 -6.248 1.504 1.00 0.00 C ATOM 116 CG PRO A 8 -8.505 -6.769 0.635 1.00 0.00 C ATOM 117 CD PRO A 8 -8.925 -5.624 -0.239 1.00 0.00 C ATOM 0 HA PRO A 8 -7.893 -4.391 2.599 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.428 -6.475 1.076 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.435 -6.709 2.491 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.161 -7.611 0.035 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.341 -7.126 1.237 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.328 -5.568 -1.149 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.967 -5.708 -0.546 1.00 0.00 H new ATOM 125 N PRO A 9 -5.738 -3.294 2.220 1.00 0.00 N ATOM 126 CA PRO A 9 -4.512 -2.519 2.001 1.00 0.00 C ATOM 127 C PRO A 9 -3.342 -3.394 1.567 1.00 0.00 C ATOM 128 O PRO A 9 -2.884 -4.258 2.319 1.00 0.00 O ATOM 129 CB PRO A 9 -4.228 -1.889 3.371 1.00 0.00 C ATOM 130 CG PRO A 9 -5.522 -1.957 4.106 1.00 0.00 C ATOM 131 CD PRO A 9 -6.208 -3.194 3.609 1.00 0.00 C ATOM 0 HA PRO A 9 -4.635 -1.789 1.201 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.445 -2.433 3.900 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.887 -0.859 3.268 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.358 -2.006 5.183 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.127 -1.071 3.916 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.932 -4.072 4.193 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.293 -3.104 3.663 1.00 0.00 H new ATOM 139 N ILE A 10 -2.858 -3.158 0.359 1.00 0.00 N ATOM 140 CA ILE A 10 -1.737 -3.913 -0.169 1.00 0.00 C ATOM 141 C ILE A 10 -0.439 -3.370 0.408 1.00 0.00 C ATOM 142 O ILE A 10 -0.108 -2.197 0.219 1.00 0.00 O ATOM 143 CB ILE A 10 -1.685 -3.849 -1.711 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.006 -4.346 -2.306 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.515 -4.671 -2.240 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.083 -4.216 -3.814 1.00 0.00 C ATOM 0 H ILE A 10 -3.225 -2.448 -0.274 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.867 -4.956 0.121 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.538 -2.812 -2.013 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.146 -5.392 -2.033 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.828 -3.787 -1.860 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.493 -4.615 -3.328 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.418 -4.277 -1.838 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.632 -5.710 -1.933 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.047 -4.588 -4.163 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.975 -3.168 -4.095 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.283 -4.798 -4.271 1.00 0.00 H new HETATM 158 N ABA A 11 0.282 -4.216 1.120 1.00 0.00 N HETATM 159 CA ABA A 11 1.537 -3.814 1.730 1.00 0.00 C HETATM 160 C ABA A 11 2.713 -4.217 0.856 1.00 0.00 C HETATM 161 O ABA A 11 2.880 -5.392 0.525 1.00 0.00 O HETATM 162 CB ABA A 11 1.682 -4.443 3.118 1.00 0.00 C HETATM 163 CG ABA A 11 0.869 -3.748 4.187 1.00 0.00 C HETATM 0 HG3 ABA A 11 -0.188 -3.786 3.922 1.00 0.00 H new HETATM 0 HG2 ABA A 11 1.186 -2.708 4.267 1.00 0.00 H new HETATM 0 HG1 ABA A 11 1.022 -4.249 5.143 1.00 0.00 H new HETATM 0 HB3 ABA A 11 2.733 -4.428 3.406 1.00 0.00 H new HETATM 0 HB2 ABA A 11 1.380 -5.489 3.067 1.00 0.00 H new HETATM 0 HA ABA A 11 1.532 -2.729 1.831 1.00 0.00 H new ATOM 171 N PHE A 12 3.529 -3.243 0.498 1.00 0.00 N ATOM 172 CA PHE A 12 4.703 -3.486 -0.318 1.00 0.00 C ATOM 173 C PHE A 12 5.878 -3.831 0.585 1.00 0.00 C ATOM 174 O PHE A 12 5.970 -3.315 1.700 1.00 0.00 O ATOM 175 CB PHE A 12 5.037 -2.257 -1.174 1.00 0.00 C ATOM 176 CG PHE A 12 4.032 -1.960 -2.256 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.701 -1.710 -1.951 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.425 -1.930 -3.585 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.785 -1.437 -2.948 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.512 -1.657 -4.586 1.00 0.00 C ATOM 181 CZ PHE A 12 2.191 -1.410 -4.268 1.00 0.00 C ATOM 0 H PHE A 12 3.398 -2.267 0.763 1.00 0.00 H new ATOM 0 HA PHE A 12 4.500 -4.320 -0.990 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.119 -1.387 -0.522 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.014 -2.404 -1.633 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.378 -1.729 -0.921 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.456 -2.122 -3.841 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.753 -1.245 -2.696 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.832 -1.637 -5.617 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.477 -1.196 -5.050 1.00 0.00 H new ATOM 191 N PRO A 13 6.787 -4.707 0.127 1.00 0.00 N ATOM 192 CA PRO A 13 7.962 -5.119 0.911 1.00 0.00 C ATOM 193 C PRO A 13 8.816 -3.929 1.342 1.00 0.00 C ATOM 194 O PRO A 13 9.479 -3.967 2.377 1.00 0.00 O ATOM 195 CB PRO A 13 8.743 -6.016 -0.055 1.00 0.00 C ATOM 196 CG PRO A 13 7.732 -6.493 -1.038 1.00 0.00 C ATOM 197 CD PRO A 13 6.740 -5.373 -1.186 1.00 0.00 C ATOM 0 HA PRO A 13 7.678 -5.618 1.838 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.543 -5.463 -0.548 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.208 -6.851 0.470 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.199 -6.730 -1.994 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.245 -7.402 -0.687 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.017 -4.694 -1.992 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.741 -5.747 -1.413 1.00 0.00 H new ATOM 205 N ASP A 14 8.786 -2.880 0.531 1.00 0.00 N ATOM 206 CA ASP A 14 9.544 -1.664 0.800 1.00 0.00 C ATOM 207 C ASP A 14 8.936 -0.865 1.953 1.00 0.00 C ATOM 208 O ASP A 14 9.657 -0.225 2.717 1.00 0.00 O ATOM 209 CB ASP A 14 9.631 -0.802 -0.465 1.00 0.00 C ATOM 210 CG ASP A 14 8.292 -0.620 -1.156 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.424 0.107 -0.627 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.096 -1.217 -2.234 1.00 0.00 O ATOM 0 H ASP A 14 8.238 -2.847 -0.329 1.00 0.00 H new ATOM 0 HA ASP A 14 10.550 -1.957 1.099 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.034 0.176 -0.203 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.333 -1.260 -1.162 1.00 0.00 H new TER 217 ASP A 14