USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 105 hydrogens (0 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 Set 1.1: A 4 THR OG1 : rot 108:sc= 1.56 USER MOD Set 1.2: A 6 SER OG : rot 80:sc= 0.429 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0268 (180deg=-0.0268) USER MOD Single : A 5 LYS NZ :NH3+ -155:sc= -1.79! (180deg=-3.13!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.232 0.940 8.110 1.00 0.00 N ATOM 2 CA GLY A 1 10.918 2.159 8.501 1.00 0.00 C ATOM 3 C GLY A 1 11.898 2.638 7.445 1.00 0.00 C ATOM 4 O GLY A 1 12.018 3.841 7.208 1.00 0.00 O ATOM 0 H2 GLY A 1 9.575 0.654 8.864 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.183 2.941 8.691 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.451 1.988 9.436 1.00 0.00 H new ATOM 8 N ARG A 2 12.603 1.692 6.813 1.00 0.00 N ATOM 9 CA ARG A 2 13.584 2.020 5.774 1.00 0.00 C ATOM 10 C ARG A 2 12.977 2.913 4.690 1.00 0.00 C ATOM 11 O ARG A 2 11.887 2.643 4.195 1.00 0.00 O ATOM 12 CB ARG A 2 14.138 0.738 5.139 1.00 0.00 C ATOM 13 CG ARG A 2 13.064 -0.211 4.630 1.00 0.00 C ATOM 14 CD ARG A 2 13.673 -1.466 4.027 1.00 0.00 C ATOM 15 NE ARG A 2 12.652 -2.431 3.620 1.00 0.00 N ATOM 16 CZ ARG A 2 12.917 -3.588 3.011 1.00 0.00 C ATOM 17 NH1 ARG A 2 14.173 -3.934 2.735 1.00 0.00 N ATOM 18 NH2 ARG A 2 11.922 -4.403 2.679 1.00 0.00 N ATOM 0 H ARG A 2 12.512 0.694 7.003 1.00 0.00 H new ATOM 0 HA ARG A 2 14.396 2.568 6.251 1.00 0.00 H new ATOM 0 HB2 ARG A 2 14.793 1.008 4.310 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.752 0.216 5.873 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.400 -0.485 5.450 1.00 0.00 H new ATOM 0 HG3 ARG A 2 12.454 0.295 3.882 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.280 -1.195 3.163 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.341 -1.930 4.753 1.00 0.00 H new ATOM 0 HE ARG A 2 11.676 -2.205 3.814 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.941 -3.313 2.989 1.00 0.00 H new ATOM 0 HH12 ARG A 2 14.367 -4.820 2.269 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.958 -4.144 2.890 1.00 0.00 H new ATOM 0 HH22 ARG A 2 12.122 -5.288 2.213 1.00 0.00 H new ATOM 32 N CYS A 3 13.697 3.976 4.329 1.00 0.00 N ATOM 33 CA CYS A 3 13.236 4.912 3.302 1.00 0.00 C ATOM 34 C CYS A 3 14.186 4.906 2.105 1.00 0.00 C ATOM 35 O CYS A 3 15.406 4.851 2.276 1.00 0.00 O ATOM 36 CB CYS A 3 13.140 6.329 3.876 1.00 0.00 C ATOM 37 SG CYS A 3 12.058 6.480 5.337 1.00 0.00 S ATOM 0 H CYS A 3 14.604 4.211 4.733 1.00 0.00 H new ATOM 0 HA CYS A 3 12.248 4.593 2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.141 6.668 4.144 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.774 6.999 3.098 1.00 0.00 H new ATOM 42 N THR A 4 13.627 4.965 0.894 1.00 0.00 N ATOM 43 CA THR A 4 14.439 4.969 -0.324 1.00 0.00 C ATOM 44 C THR A 4 15.196 6.287 -0.479 1.00 0.00 C ATOM 45 O THR A 4 14.759 7.328 0.017 1.00 0.00 O ATOM 46 CB THR A 4 13.594 4.710 -1.588 1.00 0.00 C ATOM 47 OG1 THR A 4 12.548 5.681 -1.695 1.00 0.00 O ATOM 48 CG2 THR A 4 12.996 3.310 -1.565 1.00 0.00 C ATOM 0 H THR A 4 12.621 5.010 0.731 1.00 0.00 H new ATOM 0 HA THR A 4 15.154 4.153 -0.219 1.00 0.00 H new ATOM 0 HB THR A 4 14.250 4.793 -2.454 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.753 6.304 -2.423 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.405 3.152 -2.467 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.798 2.573 -1.523 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.357 3.202 -0.689 1.00 0.00 H new ATOM 56 N LYS A 5 16.339 6.232 -1.167 1.00 0.00 N ATOM 57 CA LYS A 5 17.173 7.417 -1.387 1.00 0.00 C ATOM 58 C LYS A 5 16.666 8.270 -2.564 1.00 0.00 C ATOM 59 O LYS A 5 17.456 8.916 -3.256 1.00 0.00 O ATOM 60 CB LYS A 5 18.628 6.991 -1.627 1.00 0.00 C ATOM 61 CG LYS A 5 18.826 6.154 -2.886 1.00 0.00 C ATOM 62 CD LYS A 5 20.261 5.658 -3.026 1.00 0.00 C ATOM 63 CE LYS A 5 20.524 4.407 -2.192 1.00 0.00 C ATOM 64 NZ LYS A 5 20.393 4.652 -0.727 1.00 0.00 N ATOM 0 H LYS A 5 16.709 5.377 -1.583 1.00 0.00 H new ATOM 0 HA LYS A 5 17.115 8.035 -0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 5 19.251 7.883 -1.693 1.00 0.00 H new ATOM 0 HB3 LYS A 5 18.977 6.422 -0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 5 18.149 5.300 -2.863 1.00 0.00 H new ATOM 0 HG3 LYS A 5 18.561 6.748 -3.761 1.00 0.00 H new ATOM 0 HD2 LYS A 5 20.469 5.444 -4.074 1.00 0.00 H new ATOM 0 HD3 LYS A 5 20.948 6.447 -2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 5 19.826 3.624 -2.489 1.00 0.00 H new ATOM 0 HE3 LYS A 5 21.527 4.037 -2.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 20.964 3.956 -0.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 20.728 5.611 -0.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 19.395 4.561 -0.448 1.00 0.00 H new ATOM 78 N SER A 6 15.347 8.279 -2.774 1.00 0.00 N ATOM 79 CA SER A 6 14.737 9.059 -3.851 1.00 0.00 C ATOM 80 C SER A 6 14.042 10.302 -3.292 1.00 0.00 C ATOM 81 O SER A 6 14.004 10.505 -2.077 1.00 0.00 O ATOM 82 CB SER A 6 13.731 8.199 -4.624 1.00 0.00 C ATOM 83 OG SER A 6 12.679 7.759 -3.782 1.00 0.00 O ATOM 0 H SER A 6 14.680 7.753 -2.210 1.00 0.00 H new ATOM 0 HA SER A 6 15.526 9.380 -4.531 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.320 8.773 -5.454 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.241 7.337 -5.054 1.00 0.00 H new ATOM 0 HG SER A 6 12.026 8.481 -3.670 1.00 0.00 H new ATOM 89 N ILE A 7 13.490 11.130 -4.182 1.00 0.00 N ATOM 90 CA ILE A 7 12.794 12.346 -3.767 1.00 0.00 C ATOM 91 C ILE A 7 11.497 12.531 -4.560 1.00 0.00 C ATOM 92 O ILE A 7 11.529 12.709 -5.780 1.00 0.00 O ATOM 93 CB ILE A 7 13.674 13.611 -3.950 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.955 13.525 -3.110 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.889 14.863 -3.581 1.00 0.00 C ATOM 96 CD1 ILE A 7 15.990 12.564 -3.659 1.00 0.00 C ATOM 0 H ILE A 7 13.512 10.980 -5.191 1.00 0.00 H new ATOM 0 HA ILE A 7 12.568 12.226 -2.707 1.00 0.00 H new ATOM 0 HB ILE A 7 13.960 13.668 -5.000 1.00 0.00 H new ATOM 0 HG12 ILE A 7 15.398 14.518 -3.040 1.00 0.00 H new ATOM 0 HG13 ILE A 7 14.693 13.220 -2.097 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.521 15.741 -3.715 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.012 14.945 -4.223 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.571 14.800 -2.540 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.865 12.561 -3.009 1.00 0.00 H new ATOM 0 HD12 ILE A 7 15.567 11.560 -3.703 1.00 0.00 H new ATOM 0 HD13 ILE A 7 16.284 12.879 -4.661 1.00 0.00 H new ATOM 108 N PRO A 8 10.333 12.503 -3.876 1.00 0.00 N ATOM 109 CA PRO A 8 10.255 12.292 -2.423 1.00 0.00 C ATOM 110 C PRO A 8 10.598 10.854 -2.025 1.00 0.00 C ATOM 111 O PRO A 8 10.242 9.909 -2.729 1.00 0.00 O ATOM 112 CB PRO A 8 8.793 12.608 -2.098 1.00 0.00 C ATOM 113 CG PRO A 8 8.055 12.321 -3.358 1.00 0.00 C ATOM 114 CD PRO A 8 8.996 12.664 -4.480 1.00 0.00 C ATOM 0 HA PRO A 8 10.968 12.912 -1.880 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.428 11.992 -1.276 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.670 13.648 -1.795 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.757 11.273 -3.405 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.143 12.915 -3.419 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.860 12.001 -5.334 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.838 13.681 -4.838 1.00 0.00 H new ATOM 122 N PRO A 9 11.305 10.672 -0.890 1.00 0.00 N ATOM 123 CA PRO A 9 11.705 9.341 -0.400 1.00 0.00 C ATOM 124 C PRO A 9 10.512 8.440 -0.089 1.00 0.00 C ATOM 125 O PRO A 9 9.545 8.872 0.542 1.00 0.00 O ATOM 126 CB PRO A 9 12.483 9.644 0.888 1.00 0.00 C ATOM 127 CG PRO A 9 12.871 11.079 0.783 1.00 0.00 C ATOM 128 CD PRO A 9 11.777 11.745 0.001 1.00 0.00 C ATOM 0 HA PRO A 9 12.282 8.801 -1.151 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.868 9.466 1.770 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.361 9.004 0.977 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.975 11.529 1.770 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.832 11.188 0.281 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.981 12.109 0.651 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.147 12.602 -0.561 1.00 0.00 H new ATOM 136 N ILE A 10 10.596 7.180 -0.520 1.00 0.00 N ATOM 137 CA ILE A 10 9.533 6.211 -0.269 1.00 0.00 C ATOM 138 C ILE A 10 9.897 5.343 0.929 1.00 0.00 C ATOM 139 O ILE A 10 10.768 4.475 0.839 1.00 0.00 O ATOM 140 CB ILE A 10 9.260 5.300 -1.492 1.00 0.00 C ATOM 141 CG1 ILE A 10 8.738 6.112 -2.685 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.272 4.199 -1.131 1.00 0.00 C ATOM 143 CD1 ILE A 10 9.790 6.964 -3.362 1.00 0.00 C ATOM 0 H ILE A 10 11.389 6.809 -1.044 1.00 0.00 H new ATOM 0 HA ILE A 10 8.624 6.779 -0.068 1.00 0.00 H new ATOM 0 HB ILE A 10 10.205 4.842 -1.782 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.314 5.427 -3.419 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.928 6.757 -2.345 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.093 3.570 -2.003 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.682 3.592 -0.324 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.332 4.646 -0.807 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.340 7.505 -4.194 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.199 7.676 -2.645 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.590 6.325 -3.735 1.00 0.00 H new ATOM 155 N CYS A 11 9.234 5.591 2.052 1.00 0.00 N ATOM 156 CA CYS A 11 9.496 4.838 3.272 1.00 0.00 C ATOM 157 C CYS A 11 8.655 3.567 3.346 1.00 0.00 C ATOM 158 O CYS A 11 7.456 3.576 3.061 1.00 0.00 O ATOM 159 CB CYS A 11 9.249 5.703 4.505 1.00 0.00 C ATOM 160 SG CYS A 11 10.306 7.185 4.593 1.00 0.00 S ATOM 0 H CYS A 11 8.512 6.306 2.143 1.00 0.00 H new ATOM 0 HA CYS A 11 10.545 4.544 3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.204 6.013 4.515 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.411 5.100 5.398 1.00 0.00 H new ATOM 165 N PHE A 12 9.307 2.482 3.749 1.00 0.00 N ATOM 166 CA PHE A 12 8.662 1.180 3.894 1.00 0.00 C ATOM 167 C PHE A 12 7.952 1.084 5.242 1.00 0.00 C ATOM 168 O PHE A 12 8.271 1.828 6.172 1.00 0.00 O ATOM 169 CB PHE A 12 9.699 0.051 3.787 1.00 0.00 C ATOM 170 CG PHE A 12 10.355 -0.085 2.435 1.00 0.00 C ATOM 171 CD1 PHE A 12 10.978 0.995 1.827 1.00 0.00 C ATOM 172 CD2 PHE A 12 10.364 -1.308 1.784 1.00 0.00 C ATOM 173 CE1 PHE A 12 11.592 0.858 0.598 1.00 0.00 C ATOM 174 CE2 PHE A 12 10.978 -1.451 0.556 1.00 0.00 C ATOM 175 CZ PHE A 12 11.593 -0.367 -0.039 1.00 0.00 C ATOM 0 H PHE A 12 10.299 2.479 3.985 1.00 0.00 H new ATOM 0 HA PHE A 12 7.931 1.074 3.093 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.474 0.218 4.535 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.214 -0.893 4.035 1.00 0.00 H new ATOM 0 HD1 PHE A 12 10.983 1.955 2.321 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.885 -2.160 2.243 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.071 1.708 0.135 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.977 -2.411 0.060 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.073 -0.477 -1.000 1.00 0.00 H new ATOM 185 N PRO A 13 6.989 0.152 5.374 1.00 0.00 N ATOM 186 CA PRO A 13 6.249 -0.053 6.627 1.00 0.00 C ATOM 187 C PRO A 13 7.177 -0.410 7.788 1.00 0.00 C ATOM 188 O PRO A 13 6.839 -0.198 8.954 1.00 0.00 O ATOM 189 CB PRO A 13 5.300 -1.214 6.307 1.00 0.00 C ATOM 190 CG PRO A 13 5.217 -1.242 4.819 1.00 0.00 C ATOM 191 CD PRO A 13 6.558 -0.786 4.326 1.00 0.00 C ATOM 0 HA PRO A 13 5.728 0.849 6.947 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.682 -2.156 6.699 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.319 -1.057 6.755 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.989 -2.245 4.459 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.424 -0.586 4.459 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.253 -1.618 4.217 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.487 -0.300 3.353 1.00 0.00 H new ATOM 199 N ASP A 14 8.356 -0.936 7.453 1.00 0.00 N ATOM 200 CA ASP A 14 9.355 -1.307 8.447 1.00 0.00 C ATOM 201 C ASP A 14 10.082 -0.067 8.971 1.00 0.00 C ATOM 202 O ASP A 14 10.504 -0.031 10.129 1.00 0.00 O ATOM 203 CB ASP A 14 10.354 -2.302 7.826 1.00 0.00 C ATOM 204 CG ASP A 14 11.765 -2.183 8.384 1.00 0.00 C ATOM 205 OD1 ASP A 14 12.461 -1.194 8.048 1.00 0.00 O ATOM 206 OD2 ASP A 14 12.174 -3.074 9.157 1.00 0.00 O ATOM 0 H ASP A 14 8.641 -1.115 6.490 1.00 0.00 H new ATOM 0 HA ASP A 14 8.857 -1.784 9.291 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.992 -3.317 7.991 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.385 -2.146 6.748 1.00 0.00 H new