USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 82 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 15 GLN : amide:sc= -1.59 K(o=-1.6,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 217 N GLN A 15 -2.222 1.134 -9.593 1.00 0.00 N ATOM 218 CA GLN A 15 -1.069 1.064 -10.540 1.00 0.00 C ATOM 219 C GLN A 15 0.120 1.906 -10.073 1.00 0.00 C ATOM 220 O GLN A 15 1.095 2.091 -10.774 1.00 0.00 O ATOM 221 CB GLN A 15 -1.579 1.538 -11.917 1.00 0.00 C ATOM 222 CG GLN A 15 -2.162 2.981 -11.830 1.00 0.00 C ATOM 223 CD GLN A 15 -1.033 4.017 -11.871 1.00 0.00 C ATOM 224 OE1 GLN A 15 -0.789 4.730 -10.917 1.00 0.00 O ATOM 225 NE2 GLN A 15 -0.319 4.132 -12.957 1.00 0.00 N ATOM 0 HA GLN A 15 -0.701 0.040 -10.593 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.763 1.515 -12.639 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.346 0.853 -12.280 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.851 3.152 -12.657 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.734 3.094 -10.909 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.516 3.538 -13.762 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.437 4.816 -13.001 1.00 0.00 H new ATOM 234 N PHE A 16 -0.024 2.380 -8.874 1.00 0.00 N ATOM 235 CA PHE A 16 1.021 3.233 -8.229 1.00 0.00 C ATOM 236 C PHE A 16 2.165 2.324 -7.797 1.00 0.00 C ATOM 237 O PHE A 16 3.322 2.593 -8.042 1.00 0.00 O ATOM 238 CB PHE A 16 0.422 3.977 -6.987 1.00 0.00 C ATOM 239 CG PHE A 16 -1.076 3.659 -6.803 1.00 0.00 C ATOM 240 CD1 PHE A 16 -2.017 4.219 -7.650 1.00 0.00 C ATOM 241 CD2 PHE A 16 -1.500 2.809 -5.797 1.00 0.00 C ATOM 242 CE1 PHE A 16 -3.356 3.933 -7.494 1.00 0.00 C ATOM 243 CE2 PHE A 16 -2.841 2.524 -5.642 1.00 0.00 C ATOM 244 CZ PHE A 16 -3.769 3.086 -6.490 1.00 0.00 C ATOM 0 H PHE A 16 -0.844 2.210 -8.292 1.00 0.00 H new ATOM 0 HA PHE A 16 1.380 3.986 -8.930 1.00 0.00 H new ATOM 0 HB2 PHE A 16 0.969 3.687 -6.090 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.554 5.052 -7.108 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.699 4.885 -8.439 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.777 2.366 -5.129 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -4.083 4.374 -8.160 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -3.163 1.859 -4.854 1.00 0.00 H new ATOM 0 HZ PHE A 16 -4.819 2.863 -6.368 1.00 0.00 H new ATOM 254 N LEU A 17 1.783 1.248 -7.163 1.00 0.00 N ATOM 255 CA LEU A 17 2.770 0.248 -6.668 1.00 0.00 C ATOM 256 C LEU A 17 3.487 -0.337 -7.883 1.00 0.00 C ATOM 257 O LEU A 17 4.655 -0.675 -7.827 1.00 0.00 O ATOM 258 CB LEU A 17 2.023 -0.856 -5.906 1.00 0.00 C ATOM 259 CG LEU A 17 1.294 -0.253 -4.669 1.00 0.00 C ATOM 260 CD1 LEU A 17 0.082 -1.136 -4.307 1.00 0.00 C ATOM 261 CD2 LEU A 17 2.259 -0.201 -3.464 1.00 0.00 C ATOM 0 H LEU A 17 0.810 1.017 -6.964 1.00 0.00 H new ATOM 0 HA LEU A 17 3.494 0.707 -5.995 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.300 -1.338 -6.564 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.725 -1.626 -5.585 1.00 0.00 H new ATOM 0 HG LEU A 17 0.959 0.756 -4.909 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.429 -0.715 -3.441 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.606 -1.174 -5.152 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.424 -2.144 -4.072 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.743 0.222 -2.602 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.598 -1.209 -3.225 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.119 0.421 -3.713 1.00 0.00 H new ATOM 273 N VAL A 18 2.734 -0.426 -8.949 1.00 0.00 N ATOM 274 CA VAL A 18 3.270 -0.973 -10.224 1.00 0.00 C ATOM 275 C VAL A 18 4.253 0.015 -10.825 1.00 0.00 C ATOM 276 O VAL A 18 5.253 -0.375 -11.386 1.00 0.00 O ATOM 277 CB VAL A 18 2.092 -1.235 -11.179 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.598 -1.674 -12.574 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.285 -2.378 -10.564 1.00 0.00 C ATOM 0 H VAL A 18 1.756 -0.138 -8.987 1.00 0.00 H new ATOM 0 HA VAL A 18 3.798 -1.910 -10.048 1.00 0.00 H new ATOM 0 HB VAL A 18 1.499 -0.330 -11.307 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.746 -1.853 -13.230 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.224 -0.889 -12.998 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.181 -2.590 -12.478 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.432 -2.607 -11.204 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.917 -3.261 -10.472 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.929 -2.082 -9.577 1.00 0.00 H new ATOM 289 N PHE A 19 3.949 1.277 -10.697 1.00 0.00 N ATOM 290 CA PHE A 19 4.870 2.310 -11.254 1.00 0.00 C ATOM 291 C PHE A 19 6.168 2.187 -10.444 1.00 0.00 C ATOM 292 O PHE A 19 7.260 2.161 -10.971 1.00 0.00 O ATOM 293 CB PHE A 19 4.225 3.699 -11.077 1.00 0.00 C ATOM 294 CG PHE A 19 4.940 4.712 -11.983 1.00 0.00 C ATOM 295 CD1 PHE A 19 4.745 4.686 -13.353 1.00 0.00 C ATOM 296 CD2 PHE A 19 5.789 5.663 -11.443 1.00 0.00 C ATOM 297 CE1 PHE A 19 5.387 5.593 -14.170 1.00 0.00 C ATOM 298 CE2 PHE A 19 6.432 6.570 -12.261 1.00 0.00 C ATOM 299 CZ PHE A 19 6.231 6.536 -13.625 1.00 0.00 C ATOM 0 H PHE A 19 3.113 1.636 -10.236 1.00 0.00 H new ATOM 0 HA PHE A 19 5.069 2.176 -12.317 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.165 3.655 -11.328 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.293 4.014 -10.036 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.085 3.949 -13.786 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.949 5.695 -10.375 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.228 5.564 -15.238 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.094 7.308 -11.832 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.734 7.247 -14.264 1.00 0.00 H new ATOM 309 N PHE A 20 5.990 2.089 -9.156 1.00 0.00 N ATOM 310 CA PHE A 20 7.137 1.961 -8.220 1.00 0.00 C ATOM 311 C PHE A 20 7.864 0.639 -8.486 1.00 0.00 C ATOM 312 O PHE A 20 8.954 0.430 -7.999 1.00 0.00 O ATOM 313 CB PHE A 20 6.597 2.005 -6.777 1.00 0.00 C ATOM 314 CG PHE A 20 7.762 2.231 -5.797 1.00 0.00 C ATOM 315 CD1 PHE A 20 8.258 3.504 -5.581 1.00 0.00 C ATOM 316 CD2 PHE A 20 8.329 1.165 -5.124 1.00 0.00 C ATOM 317 CE1 PHE A 20 9.304 3.707 -4.705 1.00 0.00 C ATOM 318 CE2 PHE A 20 9.376 1.367 -4.248 1.00 0.00 C ATOM 319 CZ PHE A 20 9.863 2.638 -4.038 1.00 0.00 C ATOM 0 H PHE A 20 5.075 2.093 -8.705 1.00 0.00 H new ATOM 0 HA PHE A 20 7.844 2.778 -8.365 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.864 2.805 -6.677 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.085 1.072 -6.541 1.00 0.00 H new ATOM 0 HD1 PHE A 20 7.823 4.345 -6.102 1.00 0.00 H new ATOM 0 HD2 PHE A 20 7.950 0.167 -5.285 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.685 4.704 -4.542 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.814 0.528 -3.727 1.00 0.00 H new ATOM 0 HZ PHE A 20 10.682 2.797 -3.352 1.00 0.00 H new ATOM 329 N ALA A 21 7.244 -0.226 -9.249 1.00 0.00 N ATOM 330 CA ALA A 21 7.876 -1.531 -9.560 1.00 0.00 C ATOM 331 C ALA A 21 8.594 -1.578 -10.916 1.00 0.00 C ATOM 332 O ALA A 21 9.680 -2.111 -11.023 1.00 0.00 O ATOM 333 CB ALA A 21 6.762 -2.565 -9.483 1.00 0.00 C ATOM 0 H ALA A 21 6.326 -0.078 -9.668 1.00 0.00 H new ATOM 0 HA ALA A 21 8.672 -1.727 -8.842 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.167 -3.553 -9.704 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.333 -2.564 -8.481 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.987 -2.320 -10.209 1.00 0.00 H new ATOM 339 N GLU A 22 7.960 -1.020 -11.908 1.00 0.00 N ATOM 340 CA GLU A 22 8.520 -0.982 -13.289 1.00 0.00 C ATOM 341 C GLU A 22 9.648 0.041 -13.425 1.00 0.00 C ATOM 342 O GLU A 22 10.564 -0.142 -14.204 1.00 0.00 O ATOM 343 CB GLU A 22 7.365 -0.653 -14.275 1.00 0.00 C ATOM 344 CG GLU A 22 6.713 0.724 -13.966 1.00 0.00 C ATOM 345 CD GLU A 22 7.120 1.812 -14.984 1.00 0.00 C ATOM 346 OE1 GLU A 22 8.290 1.862 -15.333 1.00 0.00 O ATOM 347 OE2 GLU A 22 6.225 2.552 -15.358 1.00 0.00 O ATOM 0 H GLU A 22 7.047 -0.574 -11.816 1.00 0.00 H new ATOM 0 HA GLU A 22 8.954 -1.955 -13.520 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.748 -0.652 -15.295 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.607 -1.434 -14.220 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.628 0.617 -13.967 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.001 1.042 -12.964 1.00 0.00 H new ATOM 354 N ASP A 23 9.537 1.090 -12.654 1.00 0.00 N ATOM 355 CA ASP A 23 10.555 2.175 -12.675 1.00 0.00 C ATOM 356 C ASP A 23 11.746 1.818 -11.789 1.00 0.00 C ATOM 357 O ASP A 23 12.873 1.767 -12.241 1.00 0.00 O ATOM 358 CB ASP A 23 9.897 3.471 -12.182 1.00 0.00 C ATOM 359 CG ASP A 23 8.915 3.990 -13.247 1.00 0.00 C ATOM 360 OD1 ASP A 23 9.396 4.507 -14.242 1.00 0.00 O ATOM 361 OD2 ASP A 23 7.730 3.841 -13.010 1.00 0.00 O ATOM 0 H ASP A 23 8.769 1.241 -12.000 1.00 0.00 H new ATOM 0 HA ASP A 23 10.925 2.307 -13.692 1.00 0.00 H new ATOM 0 HB2 ASP A 23 9.370 3.290 -11.245 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.659 4.223 -11.979 1.00 0.00 H new ATOM 366 N VAL A 24 11.433 1.580 -10.544 1.00 0.00 N ATOM 367 CA VAL A 24 12.479 1.215 -9.538 1.00 0.00 C ATOM 368 C VAL A 24 13.048 -0.157 -9.919 1.00 0.00 C ATOM 369 O VAL A 24 14.230 -0.293 -10.172 1.00 0.00 O ATOM 370 CB VAL A 24 11.844 1.163 -8.135 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.943 1.100 -7.055 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.945 2.401 -7.880 1.00 0.00 C ATOM 0 H VAL A 24 10.484 1.623 -10.174 1.00 0.00 H new ATOM 0 HA VAL A 24 13.279 1.955 -9.527 1.00 0.00 H new ATOM 0 HB VAL A 24 11.226 0.267 -8.083 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.482 1.064 -6.068 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.550 0.207 -7.205 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.575 1.985 -7.127 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.511 2.336 -6.882 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.545 3.308 -7.957 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.147 2.430 -8.622 1.00 0.00 H new ATOM 382 N GLY A 25 12.174 -1.129 -9.947 1.00 0.00 N ATOM 383 CA GLY A 25 12.585 -2.518 -10.305 1.00 0.00 C ATOM 384 C GLY A 25 12.745 -2.597 -11.827 1.00 0.00 C ATOM 385 O GLY A 25 12.035 -1.933 -12.557 1.00 0.00 O ATOM 0 H GLY A 25 11.183 -1.018 -9.735 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.522 -2.776 -9.811 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.838 -3.235 -9.964 1.00 0.00 H new