USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 75 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 10 THR OG1 : rot 180:sc= 0.192 USER MOD Single : A 14 ASN : amide:sc= -1.1 K(o=-1.1,f=-1.8) USER MOD Single : A 15 MET CE :methyl -109:sc= -0.0237 (180deg=-0.477) USER MOD ----------------------------------------------------------------- ATOM 126 N ASP A 9 -8.266 6.760 3.094 1.00 0.00 N ATOM 127 CA ASP A 9 -6.861 7.146 2.803 1.00 0.00 C ATOM 128 C ASP A 9 -5.884 6.195 3.518 1.00 0.00 C ATOM 129 O ASP A 9 -4.890 5.778 2.940 1.00 0.00 O ATOM 130 CB ASP A 9 -6.626 8.584 3.275 1.00 0.00 C ATOM 131 CG ASP A 9 -5.126 8.880 3.317 1.00 0.00 C ATOM 132 OD1 ASP A 9 -4.527 8.950 2.258 1.00 0.00 O ATOM 133 OD2 ASP A 9 -4.604 9.035 4.409 1.00 0.00 O ATOM 0 HA ASP A 9 -6.686 7.078 1.729 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.125 9.283 2.603 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.062 8.727 4.264 1.00 0.00 H new ATOM 138 N THR A 10 -6.161 5.879 4.772 1.00 0.00 N ATOM 139 CA THR A 10 -5.261 4.988 5.600 1.00 0.00 C ATOM 140 C THR A 10 -5.318 3.502 5.173 1.00 0.00 C ATOM 141 O THR A 10 -5.299 2.612 6.000 1.00 0.00 O ATOM 142 CB THR A 10 -5.675 5.099 7.077 1.00 0.00 C ATOM 143 OG1 THR A 10 -6.812 5.946 7.194 1.00 0.00 O ATOM 144 CG2 THR A 10 -4.522 5.686 7.894 1.00 0.00 C ATOM 0 H THR A 10 -6.990 6.208 5.267 1.00 0.00 H new ATOM 0 HA THR A 10 -4.237 5.328 5.444 1.00 0.00 H new ATOM 0 HB THR A 10 -5.920 4.106 7.454 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.074 6.013 8.136 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.819 5.763 8.940 1.00 0.00 H new ATOM 0 HG22 THR A 10 -3.650 5.037 7.811 1.00 0.00 H new ATOM 0 HG23 THR A 10 -4.274 6.677 7.513 1.00 0.00 H new ATOM 152 N PHE A 11 -5.358 3.242 3.899 1.00 0.00 N ATOM 153 CA PHE A 11 -5.388 1.849 3.363 1.00 0.00 C ATOM 154 C PHE A 11 -5.747 1.983 1.900 1.00 0.00 C ATOM 155 O PHE A 11 -5.034 1.590 0.999 1.00 0.00 O ATOM 156 CB PHE A 11 -6.478 1.012 4.039 1.00 0.00 C ATOM 157 CG PHE A 11 -6.018 -0.428 4.083 1.00 0.00 C ATOM 158 CD1 PHE A 11 -4.963 -0.793 4.925 1.00 0.00 C ATOM 159 CD2 PHE A 11 -6.634 -1.394 3.273 1.00 0.00 C ATOM 160 CE1 PHE A 11 -4.524 -2.121 4.964 1.00 0.00 C ATOM 161 CE2 PHE A 11 -6.195 -2.724 3.313 1.00 0.00 C ATOM 162 CZ PHE A 11 -5.139 -3.086 4.159 1.00 0.00 C ATOM 0 H PHE A 11 -5.372 3.963 3.178 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.430 1.359 3.535 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.668 1.380 5.047 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -7.415 1.094 3.488 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.486 -0.049 5.546 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.446 -1.113 2.619 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.710 -2.401 5.616 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.670 -3.469 2.692 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.799 -4.111 4.190 1.00 0.00 H new ATOM 172 N LEU A 12 -6.878 2.564 1.706 1.00 0.00 N ATOM 173 CA LEU A 12 -7.433 2.815 0.360 1.00 0.00 C ATOM 174 C LEU A 12 -6.608 3.894 -0.377 1.00 0.00 C ATOM 175 O LEU A 12 -6.934 4.270 -1.485 1.00 0.00 O ATOM 176 CB LEU A 12 -8.864 3.334 0.542 1.00 0.00 C ATOM 177 CG LEU A 12 -9.871 2.363 -0.071 1.00 0.00 C ATOM 178 CD1 LEU A 12 -9.473 2.054 -1.510 1.00 0.00 C ATOM 179 CD2 LEU A 12 -9.899 1.071 0.752 1.00 0.00 C ATOM 0 H LEU A 12 -7.475 2.894 2.465 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.408 1.896 -0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -9.077 3.465 1.603 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.964 4.313 0.074 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.863 2.814 -0.065 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.193 1.361 -1.946 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.461 2.977 -2.090 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.481 1.603 -1.524 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.617 0.377 0.316 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.908 0.617 0.750 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.191 1.299 1.777 1.00 0.00 H new ATOM 191 N ASP A 13 -5.562 4.418 0.229 1.00 0.00 N ATOM 192 CA ASP A 13 -4.761 5.488 -0.447 1.00 0.00 C ATOM 193 C ASP A 13 -4.575 5.169 -1.939 1.00 0.00 C ATOM 194 O ASP A 13 -5.036 5.901 -2.794 1.00 0.00 O ATOM 195 CB ASP A 13 -3.391 5.597 0.231 1.00 0.00 C ATOM 196 CG ASP A 13 -2.572 6.713 -0.426 1.00 0.00 C ATOM 197 OD1 ASP A 13 -2.867 7.867 -0.164 1.00 0.00 O ATOM 198 OD2 ASP A 13 -1.661 6.394 -1.171 1.00 0.00 O ATOM 0 H ASP A 13 -5.233 4.151 1.157 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.295 6.434 -0.361 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.517 5.804 1.294 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.860 4.649 0.151 1.00 0.00 H new ATOM 203 N ASN A 14 -3.914 4.093 -2.269 1.00 0.00 N ATOM 204 CA ASN A 14 -3.721 3.760 -3.713 1.00 0.00 C ATOM 205 C ASN A 14 -4.441 2.448 -4.020 1.00 0.00 C ATOM 206 O ASN A 14 -3.943 1.602 -4.735 1.00 0.00 O ATOM 207 CB ASN A 14 -2.231 3.609 -4.017 1.00 0.00 C ATOM 208 CG ASN A 14 -1.489 4.872 -3.579 1.00 0.00 C ATOM 209 OD1 ASN A 14 -0.534 4.802 -2.831 1.00 0.00 O ATOM 210 ND2 ASN A 14 -1.891 6.034 -4.017 1.00 0.00 N ATOM 0 H ASN A 14 -3.502 3.434 -1.609 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.129 4.560 -4.330 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.829 2.740 -3.496 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.082 3.439 -5.083 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.403 6.883 -3.731 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.693 6.093 -4.645 1.00 0.00 H new ATOM 217 N MET A 15 -5.605 2.278 -3.462 1.00 0.00 N ATOM 218 CA MET A 15 -6.376 1.015 -3.687 1.00 0.00 C ATOM 219 C MET A 15 -7.833 1.348 -4.027 1.00 0.00 C ATOM 220 O MET A 15 -8.747 0.705 -3.554 1.00 0.00 O ATOM 221 CB MET A 15 -6.330 0.191 -2.399 1.00 0.00 C ATOM 222 CG MET A 15 -6.629 -1.277 -2.707 1.00 0.00 C ATOM 223 SD MET A 15 -5.105 -2.110 -3.216 1.00 0.00 S ATOM 224 CE MET A 15 -5.608 -3.793 -2.783 1.00 0.00 C ATOM 0 H MET A 15 -6.062 2.960 -2.856 1.00 0.00 H new ATOM 0 HA MET A 15 -5.941 0.454 -4.514 1.00 0.00 H new ATOM 0 HB2 MET A 15 -5.348 0.281 -1.935 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.057 0.577 -1.684 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.047 -1.766 -1.827 1.00 0.00 H new ATOM 0 HG3 MET A 15 -7.377 -1.349 -3.497 1.00 0.00 H new ATOM 0 HE1 MET A 15 -5.049 -4.126 -1.908 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.675 -3.808 -2.559 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.404 -4.461 -3.620 1.00 0.00 H new ATOM 234 N ARG A 16 -8.056 2.348 -4.837 1.00 0.00 N ATOM 235 CA ARG A 16 -9.457 2.727 -5.188 1.00 0.00 C ATOM 236 C ARG A 16 -10.317 1.482 -5.414 1.00 0.00 C ATOM 237 O ARG A 16 -11.240 1.220 -4.668 1.00 0.00 O ATOM 238 CB ARG A 16 -9.459 3.615 -6.436 1.00 0.00 C ATOM 239 CG ARG A 16 -9.920 5.024 -6.040 1.00 0.00 C ATOM 240 CD ARG A 16 -10.176 5.860 -7.294 1.00 0.00 C ATOM 241 NE ARG A 16 -11.520 5.532 -7.842 1.00 0.00 N ATOM 242 CZ ARG A 16 -11.628 5.085 -9.061 1.00 0.00 C ATOM 243 NH1 ARG A 16 -10.785 5.482 -9.975 1.00 0.00 N ATOM 244 NH2 ARG A 16 -12.575 4.240 -9.365 1.00 0.00 N ATOM 0 H ARG A 16 -7.330 2.919 -5.271 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.886 3.285 -4.356 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.461 3.653 -6.873 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.123 3.200 -7.194 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.829 4.964 -5.441 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.162 5.504 -5.421 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.118 6.922 -7.054 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.408 5.660 -8.041 1.00 0.00 H new ATOM 0 HE ARG A 16 -12.353 5.657 -7.266 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.044 6.140 -9.734 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.867 5.134 -10.930 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -13.231 3.929 -8.648 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -12.659 3.890 -10.319 1.00 0.00 H new ATOM 258 N VAL A 17 -10.032 0.716 -6.420 1.00 0.00 N ATOM 259 CA VAL A 17 -10.852 -0.512 -6.667 1.00 0.00 C ATOM 260 C VAL A 17 -9.990 -1.765 -6.494 1.00 0.00 C ATOM 261 O VAL A 17 -9.958 -2.625 -7.351 1.00 0.00 O ATOM 262 CB VAL A 17 -11.434 -0.495 -8.085 1.00 0.00 C ATOM 263 CG1 VAL A 17 -12.556 0.539 -8.168 1.00 0.00 C ATOM 264 CG2 VAL A 17 -10.335 -0.144 -9.090 1.00 0.00 C ATOM 0 H VAL A 17 -9.274 0.877 -7.083 1.00 0.00 H new ATOM 0 HA VAL A 17 -11.668 -0.526 -5.945 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.835 -1.481 -8.321 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -12.968 0.549 -9.177 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -13.342 0.281 -7.458 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -12.160 1.526 -7.928 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -10.753 -0.133 -10.097 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -9.928 0.839 -8.855 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.540 -0.888 -9.035 1.00 0.00 H new ATOM 274 N GLY A 18 -9.296 -1.884 -5.397 1.00 0.00 N ATOM 275 CA GLY A 18 -8.449 -3.093 -5.189 1.00 0.00 C ATOM 276 C GLY A 18 -9.072 -3.985 -4.104 1.00 0.00 C ATOM 277 O GLY A 18 -9.375 -3.517 -3.024 1.00 0.00 O ATOM 0 H GLY A 18 -9.278 -1.202 -4.639 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.358 -3.649 -6.122 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.442 -2.797 -4.895 1.00 0.00 H new