USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 118 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 -5.470 -0.611 -0.267 1.00 0.00 N ATOM 72 CA LEU A 4 -4.366 -0.020 -0.968 1.00 0.00 C ATOM 73 C LEU A 4 -3.391 0.519 0.055 1.00 0.00 C ATOM 74 O LEU A 4 -2.189 0.556 -0.182 1.00 0.00 O ATOM 75 CB LEU A 4 -4.818 1.088 -1.874 1.00 0.00 C ATOM 76 CG LEU A 4 -4.652 0.841 -3.377 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.243 -0.505 -3.774 1.00 0.00 C ATOM 78 CD2 LEU A 4 -5.308 1.963 -4.168 1.00 0.00 C ATOM 0 HA LEU A 4 -3.893 -0.779 -1.592 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.871 1.287 -1.673 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.267 1.991 -1.612 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.587 0.824 -3.607 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.113 -0.658 -4.845 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.734 -1.301 -3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.306 -0.522 -3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.184 1.777 -5.235 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.370 2.004 -3.928 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.840 2.913 -3.908 1.00 0.00 H new ATOM 90 N PHE A 5 -3.912 0.869 1.236 1.00 0.00 N ATOM 91 CA PHE A 5 -3.063 1.333 2.314 1.00 0.00 C ATOM 92 C PHE A 5 -2.122 0.211 2.650 1.00 0.00 C ATOM 93 O PHE A 5 -1.010 0.406 3.143 1.00 0.00 O ATOM 94 CB PHE A 5 -3.906 1.687 3.521 1.00 0.00 C ATOM 95 CG PHE A 5 -3.106 1.876 4.777 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.855 0.810 5.625 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.588 3.118 5.093 1.00 0.00 C ATOM 98 CE1 PHE A 5 -2.100 0.983 6.770 1.00 0.00 C ATOM 99 CE2 PHE A 5 -1.835 3.298 6.238 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.590 2.228 7.077 1.00 0.00 C ATOM 0 H PHE A 5 -4.907 0.837 1.459 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.510 2.225 2.018 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.460 2.602 3.311 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.642 0.899 3.684 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.253 -0.166 5.389 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.774 3.957 4.438 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.909 0.145 7.424 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.439 4.274 6.477 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.000 2.366 7.971 1.00 0.00 H new ATOM 110 N LYS A 6 -2.600 -0.972 2.326 1.00 0.00 N ATOM 111 CA LYS A 6 -1.867 -2.177 2.523 1.00 0.00 C ATOM 112 C LYS A 6 -0.964 -2.400 1.322 1.00 0.00 C ATOM 113 O LYS A 6 0.099 -3.010 1.438 1.00 0.00 O ATOM 114 CB LYS A 6 -2.829 -3.346 2.741 1.00 0.00 C ATOM 115 CG LYS A 6 -3.479 -3.869 1.472 1.00 0.00 C ATOM 116 CD LYS A 6 -3.490 -5.389 1.434 1.00 0.00 C ATOM 117 CE LYS A 6 -2.081 -5.956 1.348 1.00 0.00 C ATOM 118 NZ LYS A 6 -1.886 -7.105 2.275 1.00 0.00 N ATOM 0 H LYS A 6 -3.522 -1.112 1.914 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.244 -2.103 3.415 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.287 -4.162 3.220 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.611 -3.033 3.433 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.501 -3.495 1.405 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.943 -3.487 0.604 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.984 -5.773 2.327 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.072 -5.728 0.577 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.881 -6.277 0.326 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.360 -5.173 1.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.913 -7.462 2.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.052 -6.794 3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.556 -7.863 2.034 1.00 0.00 H new ATOM 132 N LYS A 7 -1.376 -1.864 0.163 1.00 0.00 N ATOM 133 CA LYS A 7 -0.565 -1.986 -1.031 1.00 0.00 C ATOM 134 C LYS A 7 0.414 -0.841 -1.107 1.00 0.00 C ATOM 135 O LYS A 7 1.392 -0.892 -1.855 1.00 0.00 O ATOM 136 CB LYS A 7 -1.443 -2.073 -2.291 1.00 0.00 C ATOM 137 CG LYS A 7 -1.578 -0.767 -3.062 1.00 0.00 C ATOM 138 CD LYS A 7 -1.869 -1.016 -4.534 1.00 0.00 C ATOM 139 CE LYS A 7 -0.641 -0.761 -5.393 1.00 0.00 C ATOM 140 NZ LYS A 7 -0.655 0.602 -5.993 1.00 0.00 N ATOM 0 H LYS A 7 -2.251 -1.354 0.040 1.00 0.00 H new ATOM 0 HA LYS A 7 0.003 -2.915 -0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.028 -2.830 -2.956 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.437 -2.413 -2.002 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.379 -0.168 -2.628 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.659 -0.189 -2.964 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.204 -2.044 -4.671 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.684 -0.369 -4.860 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.257 -0.881 -4.787 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.592 -1.506 -6.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.199 0.736 -6.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.499 0.709 -6.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.675 1.314 -5.236 1.00 0.00 H new ATOM 154 N ILE A 8 0.163 0.189 -0.319 1.00 0.00 N ATOM 155 CA ILE A 8 1.043 1.331 -0.315 1.00 0.00 C ATOM 156 C ILE A 8 2.085 1.207 0.782 1.00 0.00 C ATOM 157 O ILE A 8 3.214 1.677 0.645 1.00 0.00 O ATOM 158 CB ILE A 8 0.259 2.656 -0.175 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.444 2.994 -1.490 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.178 3.795 0.246 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.552 4.013 -1.338 1.00 0.00 C ATOM 0 H ILE A 8 -0.633 0.254 0.316 1.00 0.00 H new ATOM 0 HA ILE A 8 1.555 1.351 -1.277 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.493 2.527 0.604 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.292 3.373 -2.199 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.858 2.080 -1.917 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.600 4.715 0.337 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.635 3.558 1.207 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.958 3.929 -0.504 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.006 4.205 -2.310 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.308 3.629 -0.654 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.141 4.941 -0.940 1.00 0.00 H new ATOM 173 N GLY A 9 1.697 0.552 1.854 1.00 0.00 N ATOM 174 CA GLY A 9 2.604 0.345 2.960 1.00 0.00 C ATOM 175 C GLY A 9 3.724 -0.600 2.581 1.00 0.00 C ATOM 176 O GLY A 9 4.866 -0.446 3.015 1.00 0.00 O ATOM 0 H GLY A 9 0.766 0.156 1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.022 1.301 3.274 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.057 -0.059 3.812 1.00 0.00 H new ATOM 180 N ALA A 10 3.406 -1.579 1.748 1.00 0.00 N ATOM 181 CA ALA A 10 4.412 -2.526 1.320 1.00 0.00 C ATOM 182 C ALA A 10 5.326 -1.894 0.299 1.00 0.00 C ATOM 183 O ALA A 10 6.516 -2.197 0.260 1.00 0.00 O ATOM 184 CB ALA A 10 3.788 -3.799 0.775 1.00 0.00 C ATOM 0 H ALA A 10 2.474 -1.734 1.363 1.00 0.00 H new ATOM 0 HA ALA A 10 5.003 -2.804 2.193 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.575 -4.486 0.464 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.183 -4.268 1.550 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.158 -3.558 -0.081 1.00 0.00 H new ATOM 190 N VAL A 11 4.794 -0.978 -0.505 1.00 0.00 N ATOM 191 CA VAL A 11 5.633 -0.289 -1.469 1.00 0.00 C ATOM 192 C VAL A 11 6.816 0.295 -0.709 1.00 0.00 C ATOM 193 O VAL A 11 7.939 0.359 -1.210 1.00 0.00 O ATOM 194 CB VAL A 11 4.858 0.816 -2.225 1.00 0.00 C ATOM 195 CG1 VAL A 11 5.249 2.209 -1.746 1.00 0.00 C ATOM 196 CG2 VAL A 11 5.069 0.683 -3.726 1.00 0.00 C ATOM 0 H VAL A 11 3.812 -0.703 -0.507 1.00 0.00 H new ATOM 0 HA VAL A 11 5.973 -0.992 -2.229 1.00 0.00 H new ATOM 0 HB VAL A 11 3.798 0.683 -2.008 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.683 2.957 -2.301 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.029 2.303 -0.683 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.315 2.365 -1.911 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.517 1.468 -4.242 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.131 0.776 -3.954 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.711 -0.291 -4.059 1.00 0.00 H new ATOM 206 N LEU A 12 6.537 0.651 0.543 1.00 0.00 N ATOM 207 CA LEU A 12 7.545 1.157 1.456 1.00 0.00 C ATOM 208 C LEU A 12 8.680 0.156 1.512 1.00 0.00 C ATOM 209 O LEU A 12 9.860 0.504 1.472 1.00 0.00 O ATOM 210 CB LEU A 12 6.934 1.294 2.846 1.00 0.00 C ATOM 211 CG LEU A 12 7.855 1.902 3.908 1.00 0.00 C ATOM 212 CD1 LEU A 12 7.211 3.127 4.542 1.00 0.00 C ATOM 213 CD2 LEU A 12 8.199 0.870 4.973 1.00 0.00 C ATOM 0 H LEU A 12 5.603 0.595 0.948 1.00 0.00 H new ATOM 0 HA LEU A 12 7.910 2.127 1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.037 1.909 2.772 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.617 0.308 3.185 1.00 0.00 H new ATOM 0 HG LEU A 12 8.778 2.214 3.419 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.882 3.543 5.293 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.018 3.875 3.773 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.271 2.841 5.014 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.854 1.321 5.718 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.284 0.525 5.455 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.706 0.024 4.509 1.00 0.00 H new ATOM 225 N LYS A 13 8.278 -1.106 1.576 1.00 0.00 N ATOM 226 CA LYS A 13 9.202 -2.223 1.609 1.00 0.00 C ATOM 227 C LYS A 13 9.950 -2.297 0.292 1.00 0.00 C ATOM 228 O LYS A 13 11.143 -2.595 0.241 1.00 0.00 O ATOM 229 CB LYS A 13 8.423 -3.520 1.818 1.00 0.00 C ATOM 230 CG LYS A 13 9.303 -4.722 2.116 1.00 0.00 C ATOM 231 CD LYS A 13 8.505 -5.854 2.744 1.00 0.00 C ATOM 232 CE LYS A 13 8.645 -5.861 4.258 1.00 0.00 C ATOM 233 NZ LYS A 13 8.010 -7.060 4.869 1.00 0.00 N ATOM 0 H LYS A 13 7.296 -1.381 1.606 1.00 0.00 H new ATOM 0 HA LYS A 13 9.910 -2.085 2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.721 -3.383 2.640 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.832 -3.726 0.925 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.768 -5.071 1.194 1.00 0.00 H new ATOM 0 HG3 LYS A 13 10.109 -4.427 2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.454 -5.752 2.475 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.846 -6.808 2.342 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.701 -5.834 4.525 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.189 -4.960 4.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.127 -7.027 5.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.997 -7.073 4.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.462 -7.920 4.497 1.00 0.00 H new ATOM 247 N VAL A 14 9.211 -2.018 -0.769 1.00 0.00 N ATOM 248 CA VAL A 14 9.732 -2.033 -2.114 1.00 0.00 C ATOM 249 C VAL A 14 10.556 -0.776 -2.391 1.00 0.00 C ATOM 250 O VAL A 14 11.215 -0.661 -3.424 1.00 0.00 O ATOM 251 CB VAL A 14 8.556 -2.152 -3.108 1.00 0.00 C ATOM 252 CG1 VAL A 14 8.668 -1.153 -4.256 1.00 0.00 C ATOM 253 CG2 VAL A 14 8.452 -3.572 -3.640 1.00 0.00 C ATOM 0 H VAL A 14 8.222 -1.773 -0.714 1.00 0.00 H new ATOM 0 HA VAL A 14 10.394 -2.890 -2.236 1.00 0.00 H new ATOM 0 HB VAL A 14 7.644 -1.911 -2.562 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.819 -1.275 -4.929 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.672 -0.139 -3.857 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.593 -1.331 -4.804 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.618 -3.639 -4.339 1.00 0.00 H new ATOM 0 HG22 VAL A 14 9.377 -3.837 -4.152 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.286 -4.260 -2.811 1.00 0.00 H new ATOM 263 N LEU A 15 10.499 0.157 -1.454 1.00 0.00 N ATOM 264 CA LEU A 15 11.216 1.416 -1.566 1.00 0.00 C ATOM 265 C LEU A 15 12.675 1.256 -1.146 1.00 0.00 C ATOM 266 O LEU A 15 13.559 1.735 -1.887 1.00 0.00 O ATOM 267 CB LEU A 15 10.523 2.464 -0.697 1.00 0.00 C ATOM 268 CG LEU A 15 10.184 3.775 -1.407 1.00 0.00 C ATOM 269 CD1 LEU A 15 8.829 3.676 -2.091 1.00 0.00 C ATOM 270 CD2 LEU A 15 10.203 4.933 -0.421 1.00 0.00 C ATOM 271 OXT LEU A 15 12.920 0.653 -0.080 1.00 0.00 O ATOM 0 H LEU A 15 9.955 0.063 -0.596 1.00 0.00 H new ATOM 0 HA LEU A 15 11.206 1.738 -2.607 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.602 2.034 -0.302 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.163 2.686 0.157 1.00 0.00 H new ATOM 0 HG LEU A 15 10.940 3.961 -2.170 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.604 4.618 -2.591 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.850 2.871 -2.826 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.060 3.468 -1.347 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.960 5.859 -0.942 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.468 4.755 0.364 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.195 5.017 0.023 1.00 0.00 H new