USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=4 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 H3 : 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+ 168:sc=-0.00884 (180deg=-0.137) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0539) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.300 -2.063 0.484 1.00 0.00 N ATOM 2 CA GLY A 1 -7.791 -3.359 0.818 1.00 0.00 C ATOM 3 C GLY A 1 -6.618 -3.674 -0.040 1.00 0.00 C ATOM 4 O GLY A 1 -6.610 -4.672 -0.761 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.229 -1.929 0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.503 -3.387 1.869 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.567 -4.112 0.680 1.00 0.00 H new ATOM 8 N ARG A 2 -5.623 -2.813 0.019 1.00 0.00 N ATOM 9 CA ARG A 2 -4.450 -2.937 -0.808 1.00 0.00 C ATOM 10 C ARG A 2 -3.345 -2.028 -0.295 1.00 0.00 C ATOM 11 O ARG A 2 -3.591 -0.860 0.017 1.00 0.00 O ATOM 12 CB ARG A 2 -4.781 -2.593 -2.279 1.00 0.00 C ATOM 13 CG ARG A 2 -5.322 -1.178 -2.506 1.00 0.00 C ATOM 14 CD ARG A 2 -5.622 -0.933 -3.970 1.00 0.00 C ATOM 15 NE ARG A 2 -6.670 -1.822 -4.469 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.632 -2.498 -5.618 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.565 -2.417 -6.420 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.665 -3.253 -5.966 1.00 0.00 N ATOM 0 H ARG A 2 -5.609 -2.007 0.644 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.106 -3.970 -0.763 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.880 -2.722 -2.878 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.514 -3.310 -2.648 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.228 -1.034 -1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.594 -0.447 -2.154 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.929 0.104 -4.109 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.714 -1.078 -4.556 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.501 -1.935 -3.889 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.771 -1.834 -6.155 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.545 -2.938 -7.297 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.481 -3.314 -5.357 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.644 -3.773 -6.843 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.164 -2.566 -0.175 1.00 0.00 N HETATM 33 CA RVJ A 3 -1.007 -1.804 0.201 1.00 0.00 C HETATM 34 CB RVJ A 3 -0.900 -1.545 1.709 1.00 0.00 C HETATM 35 NG RVJ A 3 0.059 -0.520 1.981 1.00 0.00 N HETATM 36 ND RVJ A 3 1.438 -0.671 2.121 1.00 0.00 N HETATM 37 NE RVJ A 3 1.976 0.491 2.226 1.00 0.00 N HETATM 38 C RVJ A 3 0.246 -2.430 -0.322 1.00 0.00 C HETATM 39 O RVJ A 3 0.596 -3.537 0.048 1.00 0.00 O ATOM 44 N THR A 4 0.905 -1.725 -1.200 1.00 0.00 N ATOM 45 CA THR A 4 2.154 -2.164 -1.727 1.00 0.00 C ATOM 46 C THR A 4 3.252 -1.638 -0.800 1.00 0.00 C ATOM 47 O THR A 4 3.313 -0.439 -0.526 1.00 0.00 O ATOM 48 CB THR A 4 2.349 -1.631 -3.147 1.00 0.00 C ATOM 49 OG1 THR A 4 1.143 -1.883 -3.904 1.00 0.00 O ATOM 50 CG2 THR A 4 3.520 -2.324 -3.836 1.00 0.00 C ATOM 0 H THR A 4 0.585 -0.829 -1.567 1.00 0.00 H new ATOM 0 HA THR A 4 2.188 -3.252 -1.778 1.00 0.00 H new ATOM 0 HB THR A 4 2.561 -0.563 -3.096 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.253 -1.545 -4.817 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.636 -1.926 -4.844 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.433 -2.146 -3.268 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.329 -3.396 -3.889 1.00 0.00 H new ATOM 58 N LYS A 5 4.081 -2.533 -0.314 1.00 0.00 N ATOM 59 CA LYS A 5 5.103 -2.217 0.695 1.00 0.00 C ATOM 60 C LYS A 5 6.383 -1.732 0.050 1.00 0.00 C ATOM 61 O LYS A 5 7.346 -1.353 0.737 1.00 0.00 O ATOM 62 CB LYS A 5 5.406 -3.422 1.634 1.00 0.00 C ATOM 63 CG LYS A 5 4.250 -3.916 2.534 1.00 0.00 C ATOM 64 CD LYS A 5 3.107 -4.512 1.725 1.00 0.00 C ATOM 65 CE LYS A 5 2.016 -5.111 2.592 1.00 0.00 C ATOM 66 NZ LYS A 5 2.461 -6.327 3.298 1.00 0.00 N ATOM 0 H LYS A 5 4.077 -3.512 -0.601 1.00 0.00 H new ATOM 0 HA LYS A 5 4.688 -1.415 1.306 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.737 -4.258 1.017 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.243 -3.149 2.276 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.628 -4.664 3.231 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.876 -3.084 3.131 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.675 -3.737 1.091 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.501 -5.283 1.063 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.688 -4.370 3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.153 -5.350 1.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.650 -6.764 3.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.860 -7.000 2.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.187 -6.075 3.999 1.00 0.00 H new ATOM 80 N SER A 6 6.396 -1.757 -1.242 1.00 0.00 N ATOM 81 CA SER A 6 7.513 -1.281 -1.991 1.00 0.00 C ATOM 82 C SER A 6 7.345 0.218 -2.112 1.00 0.00 C ATOM 83 O SER A 6 6.227 0.704 -2.312 1.00 0.00 O ATOM 84 CB SER A 6 7.558 -1.945 -3.370 1.00 0.00 C ATOM 85 OG SER A 6 8.780 -1.683 -4.040 1.00 0.00 O ATOM 0 H SER A 6 5.627 -2.110 -1.812 1.00 0.00 H new ATOM 0 HA SER A 6 8.453 -1.524 -1.496 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.427 -3.021 -3.260 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.727 -1.583 -3.975 1.00 0.00 H new ATOM 0 HG SER A 6 8.774 -2.123 -4.915 1.00 0.00 H new ATOM 91 N ILE A 7 8.414 0.937 -1.970 1.00 0.00 N ATOM 92 CA ILE A 7 8.350 2.383 -1.954 1.00 0.00 C ATOM 93 C ILE A 7 8.374 2.963 -3.374 1.00 0.00 C ATOM 94 O ILE A 7 9.079 2.434 -4.262 1.00 0.00 O ATOM 95 CB ILE A 7 9.455 3.015 -1.063 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.857 2.644 -1.569 1.00 0.00 C ATOM 97 CG2 ILE A 7 9.271 2.562 0.385 1.00 0.00 C ATOM 98 CD1 ILE A 7 11.981 3.255 -0.766 1.00 0.00 C ATOM 0 H ILE A 7 9.353 0.552 -1.862 1.00 0.00 H new ATOM 0 HA ILE A 7 7.394 2.649 -1.503 1.00 0.00 H new ATOM 0 HB ILE A 7 9.362 4.100 -1.114 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.962 1.559 -1.555 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.953 2.960 -2.608 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.048 3.007 1.007 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.292 2.880 0.744 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.342 1.476 0.438 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.938 2.946 -1.186 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.904 4.342 -0.800 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.913 2.919 0.269 1.00 0.00 H new ATOM 110 N PRO A 8 7.587 4.026 -3.643 1.00 0.00 N ATOM 111 CA PRO A 8 6.711 4.691 -2.647 1.00 0.00 C ATOM 112 C PRO A 8 5.481 3.836 -2.342 1.00 0.00 C ATOM 113 O PRO A 8 4.798 3.396 -3.261 1.00 0.00 O ATOM 114 CB PRO A 8 6.276 5.982 -3.356 1.00 0.00 C ATOM 115 CG PRO A 8 7.091 6.053 -4.606 1.00 0.00 C ATOM 116 CD PRO A 8 7.453 4.650 -4.953 1.00 0.00 C ATOM 0 HA PRO A 8 7.217 4.861 -1.697 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.210 5.963 -3.584 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.451 6.853 -2.725 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.525 6.519 -5.413 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.985 6.658 -4.453 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.682 4.169 -5.555 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.380 4.599 -5.523 1.00 0.00 H new ATOM 124 N PRO A 9 5.163 3.615 -1.057 1.00 0.00 N ATOM 125 CA PRO A 9 4.110 2.697 -0.671 1.00 0.00 C ATOM 126 C PRO A 9 2.727 3.255 -0.955 1.00 0.00 C ATOM 127 O PRO A 9 2.406 4.407 -0.615 1.00 0.00 O ATOM 128 CB PRO A 9 4.341 2.500 0.818 1.00 0.00 C ATOM 129 CG PRO A 9 4.916 3.779 1.271 1.00 0.00 C ATOM 130 CD PRO A 9 5.754 4.289 0.120 1.00 0.00 C ATOM 0 HA PRO A 9 4.145 1.765 -1.234 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.410 2.276 1.339 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.020 1.669 1.008 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.131 4.491 1.528 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.524 3.639 2.165 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.699 5.374 0.032 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.806 4.033 0.244 1.00 0.00 H new ATOM 138 N ILE A 10 1.937 2.462 -1.600 1.00 0.00 N ATOM 139 CA ILE A 10 0.609 2.839 -1.982 1.00 0.00 C ATOM 140 C ILE A 10 -0.380 1.940 -1.268 1.00 0.00 C ATOM 141 O ILE A 10 -0.470 0.729 -1.564 1.00 0.00 O ATOM 142 CB ILE A 10 0.440 2.725 -3.520 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.444 3.657 -4.218 1.00 0.00 C ATOM 144 CG2 ILE A 10 -0.989 3.054 -3.942 1.00 0.00 C ATOM 145 CD1 ILE A 10 1.455 3.548 -5.719 1.00 0.00 C ATOM 0 H ILE A 10 2.197 1.517 -1.883 1.00 0.00 H new ATOM 0 HA ILE A 10 0.425 3.875 -1.700 1.00 0.00 H new ATOM 0 HB ILE A 10 0.641 1.696 -3.820 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.217 4.687 -3.942 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.444 3.440 -3.843 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.078 2.966 -5.025 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.679 2.359 -3.463 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.232 4.073 -3.640 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.191 4.240 -6.129 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.714 2.529 -6.008 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.468 3.796 -6.109 1.00 0.00 H new HETATM 157 C1A 2AG A 11 1.042 1.432 2.170 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.166 0.807 2.028 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.519 1.487 1.919 1.00 0.00 C HETATM 160 CA 2AG A 11 -2.029 1.766 0.489 1.00 0.00 C HETATM 161 C 2AG A 11 -3.330 2.535 0.576 1.00 0.00 C HETATM 162 O 2AG A 11 -3.332 3.715 0.925 1.00 0.00 O HETATM 163 N 2AG A 11 -1.072 2.504 -0.304 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.256 0.868 2.431 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -1.471 2.434 2.456 1.00 0.00 H new HETATM 0 HA 2AG A 11 -2.181 0.808 -0.009 1.00 0.00 H new HETATM 0 H1A 2AG A 11 1.091 2.520 2.214 1.00 0.00 H new ATOM 169 N PHE A 12 -4.412 1.887 0.234 1.00 0.00 N ATOM 170 CA PHE A 12 -5.733 2.486 0.301 1.00 0.00 C ATOM 171 C PHE A 12 -6.642 1.615 1.153 1.00 0.00 C ATOM 172 O PHE A 12 -6.477 0.385 1.158 1.00 0.00 O ATOM 173 CB PHE A 12 -6.353 2.655 -1.103 1.00 0.00 C ATOM 174 CG PHE A 12 -5.634 3.624 -2.002 1.00 0.00 C ATOM 175 CD1 PHE A 12 -4.947 3.177 -3.116 1.00 0.00 C ATOM 176 CD2 PHE A 12 -5.651 4.985 -1.733 1.00 0.00 C ATOM 177 CE1 PHE A 12 -4.293 4.066 -3.944 1.00 0.00 C ATOM 178 CE2 PHE A 12 -4.996 5.877 -2.557 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.317 5.416 -3.664 1.00 0.00 C ATOM 0 H PHE A 12 -4.409 0.924 -0.101 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.632 3.475 0.747 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.380 1.681 -1.591 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.386 2.984 -0.991 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.922 2.121 -3.340 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.184 5.351 -0.868 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.762 3.704 -4.812 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.015 6.934 -2.335 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.804 6.111 -4.312 1.00 0.00 H new ATOM 189 N PRO A 13 -7.655 2.212 1.845 1.00 0.00 N ATOM 190 CA PRO A 13 -8.639 1.464 2.684 1.00 0.00 C ATOM 191 C PRO A 13 -9.542 0.519 1.858 1.00 0.00 C ATOM 192 O PRO A 13 -10.482 -0.085 2.373 1.00 0.00 O ATOM 193 CB PRO A 13 -9.479 2.573 3.331 1.00 0.00 C ATOM 194 CG PRO A 13 -9.306 3.752 2.439 1.00 0.00 C ATOM 195 CD PRO A 13 -7.906 3.671 1.906 1.00 0.00 C ATOM 0 HA PRO A 13 -8.137 0.814 3.400 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.527 2.283 3.404 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.136 2.789 4.343 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.033 3.736 1.627 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.461 4.681 2.987 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.821 4.136 0.924 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.195 4.176 2.561 1.00 0.00 H new ATOM 203 N ASP A 14 -9.256 0.446 0.574 1.00 0.00 N ATOM 204 CA ASP A 14 -9.888 -0.480 -0.358 1.00 0.00 C ATOM 205 C ASP A 14 -9.521 -1.908 0.023 1.00 0.00 C ATOM 206 O ASP A 14 -10.346 -2.830 -0.041 1.00 0.00 O ATOM 207 CB ASP A 14 -9.379 -0.178 -1.779 1.00 0.00 C ATOM 208 CG ASP A 14 -9.800 -1.207 -2.815 1.00 0.00 C ATOM 209 OD1 ASP A 14 -8.987 -2.089 -3.160 1.00 0.00 O ATOM 210 OD2 ASP A 14 -10.932 -1.134 -3.320 1.00 0.00 O ATOM 0 H ASP A 14 -8.558 1.044 0.132 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.971 -0.365 -0.322 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.745 0.802 -2.085 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.291 -0.120 -1.760 1.00 0.00 H new TER 215 ASP A 14