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= -0.447 K(o=-0.45,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 217 N GLN A 15 -2.301 1.054 -9.979 1.00 0.00 N ATOM 218 CA GLN A 15 -1.000 0.706 -10.636 1.00 0.00 C ATOM 219 C GLN A 15 0.188 1.485 -10.067 1.00 0.00 C ATOM 220 O GLN A 15 1.238 1.575 -10.670 1.00 0.00 O ATOM 221 CB GLN A 15 -1.148 0.973 -12.154 1.00 0.00 C ATOM 222 CG GLN A 15 -1.711 -0.287 -12.829 1.00 0.00 C ATOM 223 CD GLN A 15 -0.569 -1.284 -13.076 1.00 0.00 C ATOM 224 OE1 GLN A 15 0.095 -1.252 -14.092 1.00 0.00 O ATOM 225 NE2 GLN A 15 -0.309 -2.185 -12.166 1.00 0.00 N ATOM 0 HA GLN A 15 -0.784 -0.344 -10.440 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.812 1.820 -12.325 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.182 1.233 -12.587 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.475 -0.741 -12.198 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.191 -0.025 -13.772 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.862 -2.219 -11.309 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.447 -2.854 -12.312 1.00 0.00 H new ATOM 234 N PHE A 16 -0.007 2.025 -8.897 1.00 0.00 N ATOM 235 CA PHE A 16 1.082 2.809 -8.239 1.00 0.00 C ATOM 236 C PHE A 16 2.248 1.874 -7.884 1.00 0.00 C ATOM 237 O PHE A 16 3.380 2.304 -7.772 1.00 0.00 O ATOM 238 CB PHE A 16 0.512 3.484 -6.971 1.00 0.00 C ATOM 239 CG PHE A 16 0.384 2.500 -5.792 1.00 0.00 C ATOM 240 CD1 PHE A 16 -0.759 1.739 -5.627 1.00 0.00 C ATOM 241 CD2 PHE A 16 1.415 2.367 -4.878 1.00 0.00 C ATOM 242 CE1 PHE A 16 -0.869 0.864 -4.567 1.00 0.00 C ATOM 243 CE2 PHE A 16 1.305 1.491 -3.819 1.00 0.00 C ATOM 244 CZ PHE A 16 0.162 0.738 -3.663 1.00 0.00 C ATOM 0 H PHE A 16 -0.874 1.959 -8.365 1.00 0.00 H new ATOM 0 HA PHE A 16 1.456 3.578 -8.914 1.00 0.00 H new ATOM 0 HB2 PHE A 16 1.158 4.312 -6.681 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.467 3.907 -7.196 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.571 1.831 -6.333 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.314 2.955 -4.995 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.767 0.276 -4.445 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.115 1.395 -3.111 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.075 0.051 -2.834 1.00 0.00 H new ATOM 254 N LEU A 17 1.913 0.616 -7.725 1.00 0.00 N ATOM 255 CA LEU A 17 2.922 -0.424 -7.382 1.00 0.00 C ATOM 256 C LEU A 17 3.861 -0.520 -8.577 1.00 0.00 C ATOM 257 O LEU A 17 5.064 -0.591 -8.433 1.00 0.00 O ATOM 258 CB LEU A 17 2.209 -1.771 -7.145 1.00 0.00 C ATOM 259 CG LEU A 17 1.284 -1.675 -5.902 1.00 0.00 C ATOM 260 CD1 LEU A 17 0.188 -2.757 -5.986 1.00 0.00 C ATOM 261 CD2 LEU A 17 2.110 -1.887 -4.614 1.00 0.00 C ATOM 0 H LEU A 17 0.961 0.264 -7.822 1.00 0.00 H new ATOM 0 HA LEU A 17 3.473 -0.174 -6.475 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.623 -2.040 -8.024 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.946 -2.561 -6.999 1.00 0.00 H new ATOM 0 HG LEU A 17 0.823 -0.687 -5.879 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.460 -2.687 -5.112 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.403 -2.606 -6.889 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.652 -3.743 -6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.454 -1.818 -3.746 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.577 -2.872 -4.639 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.882 -1.121 -4.547 1.00 0.00 H new ATOM 273 N VAL A 18 3.244 -0.513 -9.731 1.00 0.00 N ATOM 274 CA VAL A 18 4.009 -0.597 -11.003 1.00 0.00 C ATOM 275 C VAL A 18 4.811 0.695 -11.134 1.00 0.00 C ATOM 276 O VAL A 18 5.989 0.672 -11.426 1.00 0.00 O ATOM 277 CB VAL A 18 2.980 -0.803 -12.165 1.00 0.00 C ATOM 278 CG1 VAL A 18 3.346 -0.014 -13.452 1.00 0.00 C ATOM 279 CG2 VAL A 18 2.962 -2.305 -12.484 1.00 0.00 C ATOM 0 H VAL A 18 2.232 -0.452 -9.843 1.00 0.00 H new ATOM 0 HA VAL A 18 4.709 -1.432 -11.033 1.00 0.00 H new ATOM 0 HB VAL A 18 2.009 -0.430 -11.841 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.594 -0.199 -14.219 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.380 1.052 -13.228 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.321 -0.340 -13.814 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.256 -2.497 -13.292 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.958 -2.624 -12.790 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.659 -2.862 -11.597 1.00 0.00 H new ATOM 289 N PHE A 19 4.137 1.787 -10.902 1.00 0.00 N ATOM 290 CA PHE A 19 4.798 3.120 -10.988 1.00 0.00 C ATOM 291 C PHE A 19 5.882 3.269 -9.895 1.00 0.00 C ATOM 292 O PHE A 19 6.497 4.312 -9.776 1.00 0.00 O ATOM 293 CB PHE A 19 3.713 4.205 -10.831 1.00 0.00 C ATOM 294 CG PHE A 19 4.215 5.528 -11.433 1.00 0.00 C ATOM 295 CD1 PHE A 19 4.259 5.700 -12.806 1.00 0.00 C ATOM 296 CD2 PHE A 19 4.630 6.563 -10.615 1.00 0.00 C ATOM 297 CE1 PHE A 19 4.710 6.884 -13.350 1.00 0.00 C ATOM 298 CE2 PHE A 19 5.081 7.748 -11.158 1.00 0.00 C ATOM 299 CZ PHE A 19 5.121 7.909 -12.526 1.00 0.00 C ATOM 0 H PHE A 19 3.148 1.813 -10.654 1.00 0.00 H new ATOM 0 HA PHE A 19 5.295 3.225 -11.953 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.796 3.891 -11.330 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.471 4.342 -9.777 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.937 4.900 -13.456 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.601 6.442 -9.542 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.741 7.008 -14.422 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.403 8.550 -10.511 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.474 8.837 -12.951 1.00 0.00 H new ATOM 309 N PHE A 20 6.082 2.219 -9.130 1.00 0.00 N ATOM 310 CA PHE A 20 7.100 2.217 -8.039 1.00 0.00 C ATOM 311 C PHE A 20 7.859 0.870 -7.980 1.00 0.00 C ATOM 312 O PHE A 20 8.567 0.621 -7.023 1.00 0.00 O ATOM 313 CB PHE A 20 6.372 2.492 -6.703 1.00 0.00 C ATOM 314 CG PHE A 20 7.381 3.036 -5.678 1.00 0.00 C ATOM 315 CD1 PHE A 20 7.900 4.312 -5.819 1.00 0.00 C ATOM 316 CD2 PHE A 20 7.786 2.262 -4.604 1.00 0.00 C ATOM 317 CE1 PHE A 20 8.807 4.804 -4.904 1.00 0.00 C ATOM 318 CE2 PHE A 20 8.694 2.755 -3.689 1.00 0.00 C ATOM 319 CZ PHE A 20 9.205 4.026 -3.839 1.00 0.00 C ATOM 0 H PHE A 20 5.566 1.344 -9.223 1.00 0.00 H new ATOM 0 HA PHE A 20 7.842 2.992 -8.231 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.567 3.211 -6.855 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.914 1.576 -6.329 1.00 0.00 H new ATOM 0 HD1 PHE A 20 7.592 4.927 -6.652 1.00 0.00 H new ATOM 0 HD2 PHE A 20 7.389 1.265 -4.481 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.206 5.801 -5.023 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.004 2.144 -2.854 1.00 0.00 H new ATOM 0 HZ PHE A 20 9.916 4.411 -3.123 1.00 0.00 H new ATOM 329 N ALA A 21 7.705 0.034 -8.986 1.00 0.00 N ATOM 330 CA ALA A 21 8.411 -1.288 -8.996 1.00 0.00 C ATOM 331 C ALA A 21 8.775 -1.717 -10.415 1.00 0.00 C ATOM 332 O ALA A 21 9.783 -2.355 -10.642 1.00 0.00 O ATOM 333 CB ALA A 21 7.504 -2.349 -8.353 1.00 0.00 C ATOM 0 H ALA A 21 7.119 0.214 -9.801 1.00 0.00 H new ATOM 0 HA ALA A 21 9.336 -1.188 -8.429 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.012 -3.313 -8.357 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.280 -2.062 -7.326 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.576 -2.426 -8.919 1.00 0.00 H new ATOM 339 N GLU A 22 7.925 -1.349 -11.330 1.00 0.00 N ATOM 340 CA GLU A 22 8.126 -1.676 -12.769 1.00 0.00 C ATOM 341 C GLU A 22 9.271 -0.773 -13.245 1.00 0.00 C ATOM 342 O GLU A 22 10.173 -1.178 -13.951 1.00 0.00 O ATOM 343 CB GLU A 22 6.825 -1.363 -13.523 1.00 0.00 C ATOM 344 CG GLU A 22 6.744 -2.188 -14.818 1.00 0.00 C ATOM 345 CD GLU A 22 5.431 -1.841 -15.541 1.00 0.00 C ATOM 346 OE1 GLU A 22 5.446 -0.847 -16.251 1.00 0.00 O ATOM 347 OE2 GLU A 22 4.483 -2.585 -15.342 1.00 0.00 O ATOM 0 H GLU A 22 7.075 -0.820 -11.135 1.00 0.00 H new ATOM 0 HA GLU A 22 8.370 -2.724 -12.940 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.967 -1.585 -12.888 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.780 -0.300 -13.758 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.598 -1.970 -15.459 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.780 -3.253 -14.591 1.00 0.00 H new ATOM 354 N ASP A 23 9.144 0.448 -12.797 1.00 0.00 N ATOM 355 CA ASP A 23 10.112 1.538 -13.101 1.00 0.00 C ATOM 356 C ASP A 23 11.333 1.493 -12.173 1.00 0.00 C ATOM 357 O ASP A 23 12.458 1.633 -12.616 1.00 0.00 O ATOM 358 CB ASP A 23 9.366 2.889 -12.960 1.00 0.00 C ATOM 359 CG ASP A 23 8.938 3.150 -11.496 1.00 0.00 C ATOM 360 OD1 ASP A 23 8.322 2.263 -10.931 1.00 0.00 O ATOM 361 OD2 ASP A 23 9.252 4.227 -11.019 1.00 0.00 O ATOM 0 H ASP A 23 8.369 0.745 -12.204 1.00 0.00 H new ATOM 0 HA ASP A 23 10.490 1.413 -14.116 1.00 0.00 H new ATOM 0 HB2 ASP A 23 10.010 3.699 -13.302 1.00 0.00 H new ATOM 0 HB3 ASP A 23 8.486 2.889 -13.603 1.00 0.00 H new ATOM 366 N VAL A 24 11.060 1.296 -10.911 1.00 0.00 N ATOM 367 CA VAL A 24 12.141 1.227 -9.879 1.00 0.00 C ATOM 368 C VAL A 24 12.911 -0.077 -10.106 1.00 0.00 C ATOM 369 O VAL A 24 14.104 -0.067 -10.342 1.00 0.00 O ATOM 370 CB VAL A 24 11.490 1.263 -8.483 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.550 1.065 -7.374 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.786 2.620 -8.267 1.00 0.00 C ATOM 0 H VAL A 24 10.116 1.178 -10.543 1.00 0.00 H new ATOM 0 HA VAL A 24 12.831 2.067 -9.952 1.00 0.00 H new ATOM 0 HB VAL A 24 10.764 0.452 -8.428 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.065 1.094 -6.398 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.040 0.100 -7.507 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.293 1.860 -7.434 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.328 2.639 -7.278 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.517 3.425 -8.344 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.016 2.755 -9.026 1.00 0.00 H new ATOM 382 N GLY A 25 12.183 -1.161 -10.024 1.00 0.00 N ATOM 383 CA GLY A 25 12.784 -2.512 -10.224 1.00 0.00 C ATOM 384 C GLY A 25 12.867 -2.790 -11.730 1.00 0.00 C ATOM 385 O GLY A 25 12.794 -1.875 -12.530 1.00 0.00 O ATOM 0 H GLY A 25 11.183 -1.166 -9.824 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.777 -2.555 -9.776 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.178 -3.273 -9.731 1.00 0.00 H new