USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 Single : A 1 GLY N :NH3+ 155:sc= -1.17 (180deg=-1.61) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.381 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -25:sc= 0.871 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.172 14.864 4.374 1.00 0.00 N ATOM 2 CA GLY A 1 5.864 13.555 4.210 1.00 0.00 C ATOM 3 C GLY A 1 4.837 12.422 4.286 1.00 0.00 C ATOM 4 O GLY A 1 5.183 11.269 4.451 1.00 0.00 O ATOM 0 H2 GLY A 1 5.844 15.568 4.741 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.385 13.524 3.253 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.618 13.430 4.988 1.00 0.00 H new ATOM 8 N ARG A 2 3.578 12.742 4.167 1.00 0.00 N ATOM 9 CA ARG A 2 2.531 11.682 4.234 1.00 0.00 C ATOM 10 C ARG A 2 1.675 11.704 2.964 1.00 0.00 C ATOM 11 O ARG A 2 1.440 12.744 2.380 1.00 0.00 O ATOM 12 CB ARG A 2 1.684 12.038 5.456 1.00 0.00 C ATOM 13 CG ARG A 2 2.537 11.911 6.720 1.00 0.00 C ATOM 14 CD ARG A 2 1.661 12.153 7.951 1.00 0.00 C ATOM 15 NE ARG A 2 1.086 13.512 7.751 1.00 0.00 N ATOM 16 CZ ARG A 2 -0.173 13.735 8.017 1.00 0.00 C ATOM 17 NH1 ARG A 2 -0.504 14.404 9.087 1.00 0.00 N ATOM 18 NH2 ARG A 2 -1.098 13.289 7.213 1.00 0.00 N ATOM 0 H ARG A 2 3.229 13.690 4.026 1.00 0.00 H new ATOM 0 HA ARG A 2 2.960 10.683 4.312 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.301 13.054 5.363 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.820 11.376 5.519 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.988 10.920 6.770 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.354 12.632 6.694 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.877 11.400 8.032 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.247 12.103 8.869 1.00 0.00 H new ATOM 0 HE ARG A 2 1.676 14.269 7.406 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.220 14.752 9.715 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.487 14.579 9.296 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.838 12.766 6.377 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.081 13.463 7.421 1.00 0.00 H new ATOM 32 N CYS A 3 1.210 10.564 2.531 1.00 0.00 N ATOM 33 CA CYS A 3 0.371 10.520 1.300 1.00 0.00 C ATOM 34 C CYS A 3 -0.984 9.877 1.605 1.00 0.00 C ATOM 35 O CYS A 3 -1.135 9.153 2.570 1.00 0.00 O ATOM 36 CB CYS A 3 1.162 9.663 0.310 1.00 0.00 C ATOM 37 SG CYS A 3 2.753 10.454 -0.034 1.00 0.00 S ATOM 0 H CYS A 3 1.375 9.661 2.976 1.00 0.00 H new ATOM 0 HA CYS A 3 0.167 11.515 0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.321 8.666 0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.597 9.541 -0.614 1.00 0.00 H new ATOM 42 N THR A 4 -1.971 10.133 0.790 1.00 0.00 N ATOM 43 CA THR A 4 -3.315 9.535 1.036 1.00 0.00 C ATOM 44 C THR A 4 -3.438 8.195 0.303 1.00 0.00 C ATOM 45 O THR A 4 -2.593 7.829 -0.488 1.00 0.00 O ATOM 46 CB THR A 4 -4.309 10.550 0.470 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.027 10.771 -0.905 1.00 0.00 O ATOM 48 CG2 THR A 4 -4.188 11.868 1.236 1.00 0.00 C ATOM 0 H THR A 4 -1.905 10.730 -0.035 1.00 0.00 H new ATOM 0 HA THR A 4 -3.493 9.337 2.093 1.00 0.00 H new ATOM 0 HB THR A 4 -5.323 10.163 0.576 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.664 11.420 -1.269 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.897 12.590 0.831 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.406 11.697 2.290 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.175 12.257 1.133 1.00 0.00 H new ATOM 56 N LYS A 5 -4.488 7.463 0.561 1.00 0.00 N ATOM 57 CA LYS A 5 -4.665 6.148 -0.119 1.00 0.00 C ATOM 58 C LYS A 5 -5.595 6.299 -1.327 1.00 0.00 C ATOM 59 O LYS A 5 -5.907 7.427 -1.672 1.00 0.00 O ATOM 60 CB LYS A 5 -5.298 5.239 0.934 1.00 0.00 C ATOM 61 CG LYS A 5 -4.290 4.979 2.056 1.00 0.00 C ATOM 62 CD LYS A 5 -4.876 3.967 3.043 1.00 0.00 C ATOM 63 CE LYS A 5 -3.913 3.786 4.218 1.00 0.00 C ATOM 64 NZ LYS A 5 -4.095 2.371 4.646 1.00 0.00 N ATOM 65 OXT LYS A 5 -5.978 5.285 -1.885 1.00 0.00 O ATOM 0 H LYS A 5 -5.230 7.718 1.213 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.723 5.745 -0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.197 5.704 1.339 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.604 4.297 0.480 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.357 4.599 1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.054 5.910 2.571 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.845 4.313 3.403 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.043 3.012 2.545 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.883 3.979 3.918 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.144 4.477 5.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.467 2.168 5.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.083 2.219 4.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.861 1.737 3.856 1.00 0.00 H new ATOM 79 N SER A 6 -11.294 6.784 -10.175 1.00 0.00 N ATOM 80 CA SER A 6 -10.757 7.710 -9.137 1.00 0.00 C ATOM 81 C SER A 6 -9.443 8.336 -9.614 1.00 0.00 C ATOM 82 O SER A 6 -9.046 8.178 -10.751 1.00 0.00 O ATOM 83 CB SER A 6 -10.517 6.833 -7.909 1.00 0.00 C ATOM 84 OG SER A 6 -10.131 5.531 -8.325 1.00 0.00 O ATOM 0 HA SER A 6 -11.441 8.531 -8.924 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.740 7.271 -7.282 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.422 6.780 -7.304 1.00 0.00 H new ATOM 0 HG SER A 6 -10.472 5.362 -9.228 1.00 0.00 H new ATOM 92 N ILE A 7 -8.766 9.046 -8.754 1.00 0.00 N ATOM 93 CA ILE A 7 -7.479 9.680 -9.158 1.00 0.00 C ATOM 94 C ILE A 7 -6.315 9.074 -8.364 1.00 0.00 C ATOM 95 O ILE A 7 -6.528 8.430 -7.356 1.00 0.00 O ATOM 96 CB ILE A 7 -7.645 11.162 -8.821 1.00 0.00 C ATOM 97 CG1 ILE A 7 -8.243 11.302 -7.420 1.00 0.00 C ATOM 98 CG2 ILE A 7 -8.578 11.817 -9.841 1.00 0.00 C ATOM 99 CD1 ILE A 7 -7.843 12.655 -6.827 1.00 0.00 C ATOM 0 H ILE A 7 -9.048 9.215 -7.789 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.256 9.524 -10.214 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.672 11.652 -8.852 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.329 11.220 -7.467 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.890 10.494 -6.780 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -8.696 12.874 -9.600 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.153 11.718 -10.840 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.551 11.327 -9.811 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.269 12.755 -5.829 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.757 12.719 -6.766 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.218 13.456 -7.463 1.00 0.00 H new ATOM 111 N PRO A 8 -5.117 9.298 -8.844 1.00 0.00 N ATOM 112 CA PRO A 8 -3.911 8.766 -8.168 1.00 0.00 C ATOM 113 C PRO A 8 -3.792 9.340 -6.750 1.00 0.00 C ATOM 114 O PRO A 8 -4.354 10.377 -6.455 1.00 0.00 O ATOM 115 CB PRO A 8 -2.774 9.267 -9.062 1.00 0.00 C ATOM 116 CG PRO A 8 -3.378 10.075 -10.228 1.00 0.00 C ATOM 117 CD PRO A 8 -4.905 10.092 -10.080 1.00 0.00 C ATOM 0 HA PRO A 8 -3.917 7.683 -8.049 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.088 9.889 -8.487 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.196 8.426 -9.445 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.987 11.093 -10.224 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.096 9.629 -11.182 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.292 11.106 -9.982 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.401 9.643 -10.941 1.00 0.00 H new ATOM 125 N PRO A 9 -3.060 8.648 -5.912 1.00 0.00 N ATOM 126 CA PRO A 9 -2.867 9.097 -4.513 1.00 0.00 C ATOM 127 C PRO A 9 -2.174 10.462 -4.479 1.00 0.00 C ATOM 128 O PRO A 9 -1.399 10.798 -5.352 1.00 0.00 O ATOM 129 CB PRO A 9 -1.965 8.005 -3.930 1.00 0.00 C ATOM 130 CG PRO A 9 -1.674 6.963 -5.027 1.00 0.00 C ATOM 131 CD PRO A 9 -2.391 7.386 -6.315 1.00 0.00 C ATOM 0 HA PRO A 9 -3.798 9.224 -3.960 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.034 8.439 -3.566 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.450 7.530 -3.077 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.601 6.888 -5.200 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.016 5.977 -4.711 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.691 7.542 -7.136 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.108 6.635 -6.646 1.00 0.00 H new ATOM 139 N ILE A 10 -2.445 11.250 -3.475 1.00 0.00 N ATOM 140 CA ILE A 10 -1.800 12.592 -3.384 1.00 0.00 C ATOM 141 C ILE A 10 -0.866 12.650 -2.173 1.00 0.00 C ATOM 142 O ILE A 10 -1.158 12.108 -1.125 1.00 0.00 O ATOM 143 CB ILE A 10 -2.958 13.577 -3.217 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.902 13.464 -4.415 1.00 0.00 C ATOM 145 CG2 ILE A 10 -2.408 15.002 -3.133 1.00 0.00 C ATOM 146 CD1 ILE A 10 -5.139 14.330 -4.174 1.00 0.00 C ATOM 0 H ILE A 10 -3.085 11.023 -2.714 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.195 12.820 -4.261 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.503 13.344 -2.302 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.393 13.784 -5.324 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.196 12.425 -4.563 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.233 15.704 -3.014 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.736 15.083 -2.278 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.862 15.236 -4.047 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.812 14.249 -5.028 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.652 13.989 -3.275 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.836 15.369 -4.047 1.00 0.00 H new ATOM 158 N CYS A 11 0.255 13.304 -2.307 1.00 0.00 N ATOM 159 CA CYS A 11 1.207 13.396 -1.163 1.00 0.00 C ATOM 160 C CYS A 11 1.288 14.840 -0.658 1.00 0.00 C ATOM 161 O CYS A 11 1.100 15.780 -1.404 1.00 0.00 O ATOM 162 CB CYS A 11 2.554 12.950 -1.731 1.00 0.00 C ATOM 163 SG CYS A 11 2.562 11.150 -1.921 1.00 0.00 S ATOM 0 H CYS A 11 0.553 13.779 -3.159 1.00 0.00 H new ATOM 0 HA CYS A 11 0.898 12.781 -0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.731 13.429 -2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.361 13.260 -1.067 1.00 0.00 H new ATOM 168 N PHE A 12 1.568 15.021 0.604 1.00 0.00 N ATOM 169 CA PHE A 12 1.661 16.404 1.155 1.00 0.00 C ATOM 170 C PHE A 12 3.090 16.687 1.637 1.00 0.00 C ATOM 171 O PHE A 12 3.862 15.771 1.846 1.00 0.00 O ATOM 172 CB PHE A 12 0.684 16.428 2.331 1.00 0.00 C ATOM 173 CG PHE A 12 -0.713 16.150 1.829 1.00 0.00 C ATOM 174 CD1 PHE A 12 -1.197 16.820 0.699 1.00 0.00 C ATOM 175 CD2 PHE A 12 -1.524 15.224 2.495 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.492 16.564 0.234 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.820 14.967 2.030 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.304 15.636 0.899 1.00 0.00 C ATOM 0 H PHE A 12 1.736 14.273 1.277 1.00 0.00 H new ATOM 0 HA PHE A 12 1.421 17.163 0.410 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.971 15.682 3.072 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.718 17.398 2.826 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.571 17.535 0.186 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.151 14.708 3.367 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.865 17.082 -0.637 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.446 14.253 2.544 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.303 15.437 0.540 1.00 0.00 H new ATOM 188 N PRO A 13 3.398 17.950 1.799 1.00 0.00 N ATOM 189 CA PRO A 13 4.748 18.353 2.261 1.00 0.00 C ATOM 190 C PRO A 13 5.033 17.781 3.652 1.00 0.00 C ATOM 191 O PRO A 13 6.151 17.804 4.126 1.00 0.00 O ATOM 192 CB PRO A 13 4.647 19.881 2.303 1.00 0.00 C ATOM 193 CG PRO A 13 3.230 20.297 1.860 1.00 0.00 C ATOM 194 CD PRO A 13 2.422 19.035 1.532 1.00 0.00 C ATOM 0 HA PRO A 13 5.555 17.993 1.623 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.850 20.245 3.310 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.394 20.327 1.646 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.739 20.864 2.651 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.284 20.948 0.987 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.535 18.947 2.160 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.082 19.029 0.497 1.00 0.00 H new ATOM 202 N ASP A 14 4.029 17.267 4.310 1.00 0.00 N ATOM 203 CA ASP A 14 4.245 16.694 5.669 1.00 0.00 C ATOM 204 C ASP A 14 4.960 15.345 5.568 1.00 0.00 C ATOM 205 O ASP A 14 5.317 14.745 6.562 1.00 0.00 O ATOM 206 CB ASP A 14 2.841 16.515 6.250 1.00 0.00 C ATOM 207 CG ASP A 14 2.024 15.601 5.335 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.587 15.099 4.377 1.00 0.00 O ATOM 209 OD2 ASP A 14 0.849 15.420 5.608 1.00 0.00 O ATOM 0 H ASP A 14 3.070 17.219 3.966 1.00 0.00 H new ATOM 0 HA ASP A 14 4.867 17.335 6.294 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.902 16.086 7.250 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.350 17.483 6.347 1.00 0.00 H new TER 214 ASP A 14