USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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 Single : A 8 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0206) USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0012) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 7 -5.946 1.669 -2.010 1.00 0.00 N ATOM 105 CA PRO A 7 -4.729 0.884 -2.236 1.00 0.00 C ATOM 106 C PRO A 7 -3.479 1.733 -2.454 1.00 0.00 C ATOM 107 O PRO A 7 -2.368 1.246 -2.279 1.00 0.00 O ATOM 108 CB PRO A 7 -5.050 0.066 -3.489 1.00 0.00 C ATOM 109 CG PRO A 7 -6.113 0.837 -4.188 1.00 0.00 C ATOM 110 CD PRO A 7 -6.922 1.492 -3.110 1.00 0.00 C ATOM 0 HA PRO A 7 -4.489 0.280 -1.361 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.169 -0.053 -4.120 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.394 -0.935 -3.230 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.680 1.580 -4.858 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.734 0.181 -4.798 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.334 2.446 -3.440 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.764 0.870 -2.805 1.00 0.00 H new ATOM 118 N LYS A 8 -3.671 3.005 -2.799 1.00 0.00 N ATOM 119 CA LYS A 8 -2.557 3.920 -3.049 1.00 0.00 C ATOM 120 C LYS A 8 -1.638 4.049 -1.836 1.00 0.00 C ATOM 121 O LYS A 8 -0.423 3.937 -1.961 1.00 0.00 O ATOM 122 CB LYS A 8 -3.052 5.305 -3.484 1.00 0.00 C ATOM 123 CG LYS A 8 -3.720 5.342 -4.852 1.00 0.00 C ATOM 124 CD LYS A 8 -4.141 6.764 -5.212 1.00 0.00 C ATOM 125 CE LYS A 8 -4.736 6.854 -6.616 1.00 0.00 C ATOM 126 NZ LYS A 8 -5.969 6.043 -6.778 1.00 0.00 N1+ ATOM 0 H LYS A 8 -4.592 3.428 -2.912 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.979 3.486 -3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.758 5.673 -2.740 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.206 5.993 -3.489 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.034 4.959 -5.607 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.592 4.688 -4.853 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.873 7.119 -4.486 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.277 7.425 -5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.961 7.896 -6.843 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.993 6.523 -7.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.354 6.184 -7.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.743 5.037 -6.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.674 6.339 -6.073 1.00 0.00 H new ATOM 140 N ILE A 9 -2.217 4.248 -0.662 1.00 0.00 N ATOM 141 CA ILE A 9 -1.413 4.402 0.540 1.00 0.00 C ATOM 142 C ILE A 9 -0.872 3.054 0.998 1.00 0.00 C ATOM 143 O ILE A 9 0.258 2.956 1.462 1.00 0.00 O ATOM 144 CB ILE A 9 -2.182 5.102 1.707 1.00 0.00 C ATOM 145 CG1 ILE A 9 -3.440 4.305 2.114 1.00 0.00 C ATOM 146 CG2 ILE A 9 -2.542 6.535 1.318 1.00 0.00 C ATOM 147 CD1 ILE A 9 -4.201 4.883 3.294 1.00 0.00 C ATOM 0 H ILE A 9 -3.225 4.306 -0.516 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.583 5.056 0.274 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.524 5.133 2.576 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.112 4.250 1.257 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.145 3.284 2.354 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.077 7.011 2.139 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.631 7.094 1.106 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.175 6.523 0.431 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.068 4.259 3.509 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.550 4.912 4.168 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.532 5.893 3.054 1.00 0.00 H new ATOM 159 N LEU A 10 -1.664 2.015 0.791 1.00 0.00 N ATOM 160 CA LEU A 10 -1.313 0.671 1.211 1.00 0.00 C ATOM 161 C LEU A 10 -0.126 0.141 0.417 1.00 0.00 C ATOM 162 O LEU A 10 0.831 -0.379 0.993 1.00 0.00 O ATOM 163 CB LEU A 10 -2.514 -0.266 1.078 1.00 0.00 C ATOM 164 CG LEU A 10 -3.767 0.126 1.869 1.00 0.00 C ATOM 165 CD1 LEU A 10 -4.867 -0.895 1.655 1.00 0.00 C ATOM 166 CD2 LEU A 10 -3.457 0.276 3.356 1.00 0.00 C ATOM 0 H LEU A 10 -2.570 2.081 0.326 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.023 0.711 2.261 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.781 -0.333 0.023 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.207 -1.263 1.393 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.110 1.093 1.500 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.750 -0.603 2.223 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.117 -0.944 0.595 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.526 -1.874 1.993 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.365 0.554 3.891 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.081 -0.670 3.747 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.703 1.051 3.494 1.00 0.00 H new ATOM 178 N LYS A 11 -0.175 0.297 -0.898 1.00 0.00 N ATOM 179 CA LYS A 11 0.924 -0.121 -1.754 1.00 0.00 C ATOM 180 C LYS A 11 2.174 0.663 -1.435 1.00 0.00 C ATOM 181 O LYS A 11 3.279 0.107 -1.419 1.00 0.00 O ATOM 182 CB LYS A 11 0.573 0.010 -3.242 1.00 0.00 C ATOM 183 CG LYS A 11 -0.346 -1.080 -3.783 1.00 0.00 C ATOM 184 CD LYS A 11 0.327 -2.442 -3.682 1.00 0.00 C ATOM 185 CE LYS A 11 -0.437 -3.534 -4.417 1.00 0.00 C ATOM 186 NZ LYS A 11 -1.779 -3.766 -3.861 1.00 0.00 N1+ ATOM 0 H LYS A 11 -0.964 0.710 -1.395 1.00 0.00 H new ATOM 0 HA LYS A 11 1.109 -1.176 -1.553 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.099 0.978 -3.405 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.497 0.006 -3.820 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.281 -1.087 -3.223 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.599 -0.869 -4.822 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.336 -2.374 -4.089 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.424 -2.717 -2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.527 -3.263 -5.469 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.134 -4.462 -4.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.246 -4.531 -4.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.698 -4.036 -2.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.343 -2.896 -3.940 1.00 0.00 H new ATOM 200 N ARG A 12 1.990 1.940 -1.152 1.00 0.00 N ATOM 201 CA ARG A 12 3.060 2.815 -0.789 1.00 0.00 C ATOM 202 C ARG A 12 3.772 2.295 0.473 1.00 0.00 C ATOM 203 O ARG A 12 4.991 2.175 0.490 1.00 0.00 O ATOM 204 CB ARG A 12 2.507 4.214 -0.561 1.00 0.00 C ATOM 205 CG ARG A 12 3.370 5.306 -1.120 1.00 0.00 C ATOM 206 CD ARG A 12 3.403 5.222 -2.637 1.00 0.00 C ATOM 207 NE ARG A 12 2.082 5.453 -3.237 1.00 0.00 N ATOM 208 CZ ARG A 12 1.711 5.074 -4.466 1.00 0.00 C ATOM 209 NH1 ARG A 12 2.501 4.293 -5.197 1.00 0.00 N1+ ATOM 210 NH2 ARG A 12 0.532 5.448 -4.937 1.00 0.00 N ATOM 0 H ARG A 12 1.076 2.392 -1.172 1.00 0.00 H new ATOM 0 HA ARG A 12 3.792 2.849 -1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.516 4.281 -1.011 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.382 4.375 0.510 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.986 6.278 -0.810 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.381 5.221 -0.721 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.109 5.957 -3.024 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.769 4.240 -2.936 1.00 0.00 H new ATOM 0 HE ARG A 12 1.390 5.943 -2.670 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.396 3.979 -4.822 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.212 4.008 -6.133 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.087 6.021 -4.364 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.243 5.163 -5.873 1.00 0.00 H new ATOM 224 N ILE A 13 2.992 1.930 1.506 1.00 0.00 N ATOM 225 CA ILE A 13 3.546 1.389 2.770 1.00 0.00 C ATOM 226 C ILE A 13 4.416 0.159 2.482 1.00 0.00 C ATOM 227 O ILE A 13 5.559 0.038 2.975 1.00 0.00 O ATOM 228 CB ILE A 13 2.416 1.001 3.778 1.00 0.00 C ATOM 229 CG1 ILE A 13 1.569 2.230 4.139 1.00 0.00 C ATOM 230 CG2 ILE A 13 3.009 0.383 5.045 1.00 0.00 C ATOM 231 CD1 ILE A 13 0.364 1.926 5.009 1.00 0.00 C ATOM 0 H ILE A 13 1.974 1.998 1.495 1.00 0.00 H new ATOM 0 HA ILE A 13 4.152 2.173 3.223 1.00 0.00 H new ATOM 0 HB ILE A 13 1.775 0.262 3.298 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.201 2.953 4.654 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.227 2.704 3.219 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.205 0.121 5.733 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.570 -0.514 4.784 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.675 1.101 5.523 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.177 2.849 5.216 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.293 1.228 4.490 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.696 1.482 5.947 1.00 0.00 H new ATOM 243 N LEU A 14 3.901 -0.716 1.643 1.00 0.00 N ATOM 244 CA LEU A 14 4.620 -1.909 1.255 1.00 0.00 C ATOM 245 C LEU A 14 5.794 -1.587 0.339 1.00 0.00 C ATOM 246 O LEU A 14 6.744 -2.348 0.279 1.00 0.00 O ATOM 247 CB LEU A 14 3.699 -2.979 0.623 1.00 0.00 C ATOM 248 CG LEU A 14 2.846 -3.856 1.579 1.00 0.00 C ATOM 249 CD1 LEU A 14 3.733 -4.658 2.517 1.00 0.00 C ATOM 250 CD2 LEU A 14 1.840 -3.037 2.374 1.00 0.00 C ATOM 0 H LEU A 14 2.980 -0.621 1.215 1.00 0.00 H new ATOM 0 HA LEU A 14 5.019 -2.336 2.175 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.020 -2.473 -0.063 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.321 -3.644 0.024 1.00 0.00 H new ATOM 0 HG LEU A 14 2.281 -4.545 0.951 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.111 -5.264 3.176 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.385 -5.308 1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.340 -3.978 3.115 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.269 -3.697 3.027 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.368 -2.298 2.977 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.162 -2.529 1.689 1.00 0.00 H new ATOM 262 N ALA A 15 5.756 -0.432 -0.330 1.00 0.00 N ATOM 263 CA ALA A 15 6.829 -0.035 -1.238 1.00 0.00 C ATOM 264 C ALA A 15 8.059 0.426 -0.470 1.00 0.00 C ATOM 265 O ALA A 15 9.156 0.531 -1.029 1.00 0.00 O ATOM 266 CB ALA A 15 6.363 1.037 -2.203 1.00 0.00 C ATOM 0 H ALA A 15 4.994 0.242 -0.259 1.00 0.00 H new ATOM 0 HA ALA A 15 7.107 -0.913 -1.821 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.184 1.312 -2.866 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.530 0.657 -2.795 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.039 1.915 -1.643 1.00 0.00 H new ATOM 272 N LYS A 16 7.873 0.716 0.809 1.00 0.00 N ATOM 273 CA LYS A 16 8.989 1.056 1.663 1.00 0.00 C ATOM 274 C LYS A 16 9.761 -0.203 1.992 1.00 0.00 C ATOM 275 O LYS A 16 10.975 -0.179 2.173 1.00 0.00 O ATOM 276 CB LYS A 16 8.539 1.720 2.963 1.00 0.00 C ATOM 277 CG LYS A 16 7.821 3.045 2.804 1.00 0.00 C ATOM 278 CD LYS A 16 7.578 3.670 4.165 1.00 0.00 C ATOM 279 CE LYS A 16 6.880 5.009 4.063 1.00 0.00 C ATOM 280 NZ LYS A 16 6.744 5.659 5.387 1.00 0.00 N1+ ATOM 0 H LYS A 16 6.964 0.721 1.271 1.00 0.00 H new ATOM 0 HA LYS A 16 9.615 1.768 1.125 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.881 1.032 3.494 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.414 1.874 3.594 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.415 3.718 2.186 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.872 2.894 2.289 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.976 2.993 4.771 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.530 3.797 4.680 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.441 5.661 3.393 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.893 4.872 3.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.261 6.574 5.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.188 5.048 6.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.687 5.813 5.797 1.00 0.00 H new ATOM 294 N ILE A 17 9.052 -1.307 2.062 1.00 0.00 N ATOM 295 CA ILE A 17 9.685 -2.571 2.367 1.00 0.00 C ATOM 296 C ILE A 17 10.177 -3.193 1.066 1.00 0.00 C ATOM 297 O ILE A 17 11.350 -3.540 0.926 1.00 0.00 O ATOM 298 CB ILE A 17 8.681 -3.552 3.038 1.00 0.00 C ATOM 299 CG1 ILE A 17 8.022 -2.899 4.262 1.00 0.00 C ATOM 300 CG2 ILE A 17 9.393 -4.846 3.446 1.00 0.00 C ATOM 301 CD1 ILE A 17 6.944 -3.745 4.914 1.00 0.00 C ATOM 0 H ILE A 17 8.044 -1.356 1.913 1.00 0.00 H new ATOM 0 HA ILE A 17 10.511 -2.392 3.055 1.00 0.00 H new ATOM 0 HB ILE A 17 7.902 -3.794 2.315 1.00 0.00 H new ATOM 0 HG12 ILE A 17 8.792 -2.679 5.001 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.588 -1.946 3.961 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.678 -5.523 3.914 1.00 0.00 H new ATOM 0 HG22 ILE A 17 9.818 -5.322 2.562 1.00 0.00 H new ATOM 0 HG23 ILE A 17 10.190 -4.615 4.152 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.530 -3.211 5.770 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.151 -3.944 4.193 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.375 -4.689 5.249 1.00 0.00 H new ATOM 313 N PHE A 18 9.303 -3.247 0.101 1.00 0.00 N ATOM 314 CA PHE A 18 9.577 -3.817 -1.155 1.00 0.00 C ATOM 315 C PHE A 18 9.736 -2.712 -2.180 1.00 0.00 C ATOM 316 O PHE A 18 8.749 -2.181 -2.677 1.00 0.00 O ATOM 317 CB PHE A 18 8.416 -4.723 -1.548 1.00 0.00 C ATOM 318 CG PHE A 18 8.139 -5.856 -0.587 1.00 0.00 C ATOM 319 CD1 PHE A 18 7.187 -5.720 0.413 1.00 0.00 C ATOM 320 CD2 PHE A 18 8.830 -7.051 -0.684 1.00 0.00 C ATOM 321 CE1 PHE A 18 6.933 -6.752 1.296 1.00 0.00 C ATOM 322 CE2 PHE A 18 8.580 -8.088 0.195 1.00 0.00 C ATOM 323 CZ PHE A 18 7.631 -7.937 1.187 1.00 0.00 C ATOM 0 H PHE A 18 8.355 -2.880 0.186 1.00 0.00 H new ATOM 0 HA PHE A 18 10.497 -4.400 -1.111 1.00 0.00 H new ATOM 0 HB2 PHE A 18 7.515 -4.116 -1.640 1.00 0.00 H new ATOM 0 HB3 PHE A 18 8.619 -5.143 -2.533 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.637 -4.795 0.503 1.00 0.00 H new ATOM 0 HD2 PHE A 18 9.574 -7.175 -1.457 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.190 -6.631 2.070 1.00 0.00 H new ATOM 0 HE2 PHE A 18 9.126 -9.015 0.106 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.436 -8.745 1.876 1.00 0.00 H new