USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 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= 0.0359 USER MOD Single : A 14 ASN : amide:sc= -0.595 K(o=-0.6,f=-2.7!) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 126 N ASP A 9 -9.227 7.208 3.442 1.00 0.00 N ATOM 127 CA ASP A 9 -8.063 7.742 2.680 1.00 0.00 C ATOM 128 C ASP A 9 -6.963 6.679 2.617 1.00 0.00 C ATOM 129 O ASP A 9 -6.432 6.383 1.564 1.00 0.00 O ATOM 130 CB ASP A 9 -7.528 8.993 3.380 1.00 0.00 C ATOM 131 CG ASP A 9 -7.249 10.080 2.342 1.00 0.00 C ATOM 132 OD1 ASP A 9 -7.865 10.038 1.289 1.00 0.00 O ATOM 133 OD2 ASP A 9 -6.424 10.936 2.615 1.00 0.00 O ATOM 0 HA ASP A 9 -8.376 7.998 1.668 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.253 9.351 4.111 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.615 8.754 3.926 1.00 0.00 H new ATOM 138 N THR A 10 -6.618 6.101 3.735 1.00 0.00 N ATOM 139 CA THR A 10 -5.553 5.058 3.739 1.00 0.00 C ATOM 140 C THR A 10 -5.821 4.049 2.620 1.00 0.00 C ATOM 141 O THR A 10 -4.949 3.732 1.835 1.00 0.00 O ATOM 142 CB THR A 10 -5.550 4.334 5.087 1.00 0.00 C ATOM 143 OG1 THR A 10 -5.688 5.285 6.134 1.00 0.00 O ATOM 144 CG2 THR A 10 -4.235 3.571 5.256 1.00 0.00 C ATOM 0 H THR A 10 -7.028 6.306 4.646 1.00 0.00 H new ATOM 0 HA THR A 10 -4.584 5.531 3.578 1.00 0.00 H new ATOM 0 HB THR A 10 -6.382 3.630 5.124 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.688 4.823 6.998 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.234 3.056 6.217 1.00 0.00 H new ATOM 0 HG22 THR A 10 -4.132 2.841 4.453 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.401 4.271 5.219 1.00 0.00 H new ATOM 152 N PHE A 11 -7.019 3.539 2.540 1.00 0.00 N ATOM 153 CA PHE A 11 -7.339 2.550 1.473 1.00 0.00 C ATOM 154 C PHE A 11 -7.117 3.189 0.101 1.00 0.00 C ATOM 155 O PHE A 11 -6.449 2.638 -0.750 1.00 0.00 O ATOM 156 CB PHE A 11 -8.802 2.115 1.600 1.00 0.00 C ATOM 157 CG PHE A 11 -9.061 1.599 2.995 1.00 0.00 C ATOM 158 CD1 PHE A 11 -8.134 0.752 3.613 1.00 0.00 C ATOM 159 CD2 PHE A 11 -10.229 1.969 3.670 1.00 0.00 C ATOM 160 CE1 PHE A 11 -8.375 0.275 4.907 1.00 0.00 C ATOM 161 CE2 PHE A 11 -10.472 1.492 4.964 1.00 0.00 C ATOM 162 CZ PHE A 11 -9.544 0.645 5.583 1.00 0.00 C ATOM 0 H PHE A 11 -7.790 3.765 3.168 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.690 1.681 1.579 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.461 2.956 1.385 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.026 1.339 0.868 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.232 0.466 3.092 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.944 2.623 3.193 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.659 -0.378 5.384 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -11.374 1.777 5.484 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.730 0.277 6.581 1.00 0.00 H new ATOM 172 N LEU A 12 -7.679 4.346 -0.123 1.00 0.00 N ATOM 173 CA LEU A 12 -7.509 5.019 -1.441 1.00 0.00 C ATOM 174 C LEU A 12 -6.028 5.309 -1.693 1.00 0.00 C ATOM 175 O LEU A 12 -5.631 5.636 -2.794 1.00 0.00 O ATOM 176 CB LEU A 12 -8.298 6.330 -1.446 1.00 0.00 C ATOM 177 CG LEU A 12 -9.778 6.029 -1.686 1.00 0.00 C ATOM 178 CD1 LEU A 12 -10.616 7.258 -1.330 1.00 0.00 C ATOM 179 CD2 LEU A 12 -9.993 5.677 -3.160 1.00 0.00 C ATOM 0 H LEU A 12 -8.250 4.855 0.552 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.881 4.365 -2.230 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.170 6.848 -0.496 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.919 6.993 -2.224 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.083 5.189 -1.061 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -11.670 7.042 -1.502 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.464 7.511 -0.281 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.312 8.099 -1.954 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.048 5.462 -3.333 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.687 6.517 -3.783 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.398 4.800 -3.415 1.00 0.00 H new ATOM 191 N ASP A 13 -5.204 5.187 -0.688 1.00 0.00 N ATOM 192 CA ASP A 13 -3.751 5.452 -0.889 1.00 0.00 C ATOM 193 C ASP A 13 -3.192 4.405 -1.853 1.00 0.00 C ATOM 194 O ASP A 13 -2.729 4.721 -2.932 1.00 0.00 O ATOM 195 CB ASP A 13 -3.024 5.356 0.455 1.00 0.00 C ATOM 196 CG ASP A 13 -1.575 5.819 0.288 1.00 0.00 C ATOM 197 OD1 ASP A 13 -1.100 5.825 -0.835 1.00 0.00 O ATOM 198 OD2 ASP A 13 -0.965 6.160 1.289 1.00 0.00 O ATOM 0 H ASP A 13 -5.472 4.917 0.258 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.606 6.450 -1.301 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.530 5.972 1.199 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.049 4.330 0.821 1.00 0.00 H new ATOM 203 N ASN A 14 -3.241 3.161 -1.471 1.00 0.00 N ATOM 204 CA ASN A 14 -2.726 2.082 -2.362 1.00 0.00 C ATOM 205 C ASN A 14 -3.893 1.205 -2.835 1.00 0.00 C ATOM 206 O ASN A 14 -3.971 0.834 -3.987 1.00 0.00 O ATOM 207 CB ASN A 14 -1.717 1.224 -1.594 1.00 0.00 C ATOM 208 CG ASN A 14 -2.345 0.732 -0.289 1.00 0.00 C ATOM 209 OD1 ASN A 14 -2.539 1.499 0.633 1.00 0.00 O ATOM 210 ND2 ASN A 14 -2.672 -0.526 -0.171 1.00 0.00 N ATOM 0 H ASN A 14 -3.616 2.842 -0.578 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.237 2.529 -3.228 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.409 0.374 -2.204 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.820 1.805 -1.381 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.090 -0.865 0.695 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.509 -1.170 -0.945 1.00 0.00 H new ATOM 217 N MET A 15 -4.796 0.870 -1.950 1.00 0.00 N ATOM 218 CA MET A 15 -5.961 0.018 -2.333 1.00 0.00 C ATOM 219 C MET A 15 -5.505 -1.138 -3.227 1.00 0.00 C ATOM 220 O MET A 15 -6.280 -1.686 -3.985 1.00 0.00 O ATOM 221 CB MET A 15 -7.012 0.865 -3.064 1.00 0.00 C ATOM 222 CG MET A 15 -6.539 1.209 -4.482 1.00 0.00 C ATOM 223 SD MET A 15 -7.970 1.248 -5.591 1.00 0.00 S ATOM 224 CE MET A 15 -7.468 2.686 -6.567 1.00 0.00 C ATOM 0 H MET A 15 -4.776 1.153 -0.970 1.00 0.00 H new ATOM 0 HA MET A 15 -6.404 -0.396 -1.427 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.956 0.321 -3.112 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.200 1.782 -2.505 1.00 0.00 H new ATOM 0 HG2 MET A 15 -6.034 2.175 -4.486 1.00 0.00 H new ATOM 0 HG3 MET A 15 -5.816 0.470 -4.827 1.00 0.00 H new ATOM 0 HE1 MET A 15 -8.223 2.892 -7.326 1.00 0.00 H new ATOM 0 HE2 MET A 15 -7.366 3.552 -5.913 1.00 0.00 H new ATOM 0 HE3 MET A 15 -6.513 2.482 -7.051 1.00 0.00 H new ATOM 234 N ARG A 16 -4.264 -1.527 -3.136 1.00 0.00 N ATOM 235 CA ARG A 16 -3.783 -2.659 -3.974 1.00 0.00 C ATOM 236 C ARG A 16 -3.914 -3.949 -3.167 1.00 0.00 C ATOM 237 O ARG A 16 -3.284 -4.947 -3.455 1.00 0.00 O ATOM 238 CB ARG A 16 -2.319 -2.438 -4.361 1.00 0.00 C ATOM 239 CG ARG A 16 -2.163 -2.618 -5.872 1.00 0.00 C ATOM 240 CD ARG A 16 -0.781 -2.129 -6.308 1.00 0.00 C ATOM 241 NE ARG A 16 0.257 -2.700 -5.404 1.00 0.00 N ATOM 242 CZ ARG A 16 1.503 -2.327 -5.522 1.00 0.00 C ATOM 243 NH1 ARG A 16 1.809 -1.058 -5.503 1.00 0.00 N ATOM 244 NH2 ARG A 16 2.441 -3.223 -5.657 1.00 0.00 N ATOM 0 H ARG A 16 -3.565 -1.112 -2.520 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.378 -2.725 -4.885 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.000 -1.438 -4.067 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.680 -3.144 -3.831 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.289 -3.667 -6.138 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.939 -2.061 -6.397 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.586 -2.428 -7.338 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.743 -1.040 -6.280 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.006 -3.382 -4.693 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.075 -0.358 -5.396 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.782 -0.767 -5.595 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.201 -4.214 -5.670 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.414 -2.932 -5.749 1.00 0.00 H new ATOM 258 N VAL A 17 -4.734 -3.927 -2.152 1.00 0.00 N ATOM 259 CA VAL A 17 -4.920 -5.138 -1.309 1.00 0.00 C ATOM 260 C VAL A 17 -6.219 -5.013 -0.525 1.00 0.00 C ATOM 261 O VAL A 17 -7.154 -5.765 -0.716 1.00 0.00 O ATOM 262 CB VAL A 17 -3.746 -5.266 -0.337 1.00 0.00 C ATOM 263 CG1 VAL A 17 -4.044 -6.367 0.681 1.00 0.00 C ATOM 264 CG2 VAL A 17 -2.478 -5.621 -1.117 1.00 0.00 C ATOM 0 H VAL A 17 -5.286 -3.117 -1.870 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.963 -6.023 -1.944 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.600 -4.320 0.185 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.207 -6.458 1.374 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.948 -6.115 1.235 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -4.189 -7.314 0.161 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.640 -5.713 -0.426 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.624 -6.567 -1.638 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.266 -4.836 -1.843 1.00 0.00 H new ATOM 274 N GLY A 18 -6.279 -4.062 0.354 1.00 0.00 N ATOM 275 CA GLY A 18 -7.513 -3.861 1.166 1.00 0.00 C ATOM 276 C GLY A 18 -8.691 -3.551 0.234 1.00 0.00 C ATOM 277 O GLY A 18 -8.731 -2.498 -0.372 1.00 0.00 O ATOM 0 H GLY A 18 -5.522 -3.407 0.550 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.725 -4.755 1.753 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.368 -3.043 1.872 1.00 0.00 H new