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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 217 N GLN A 15 -1.754 0.994 -9.869 1.00 0.00 N ATOM 218 CA GLN A 15 -0.750 1.505 -10.855 1.00 0.00 C ATOM 219 C GLN A 15 0.158 2.612 -10.283 1.00 0.00 C ATOM 220 O GLN A 15 0.566 3.522 -10.978 1.00 0.00 O ATOM 221 CB GLN A 15 -1.538 2.011 -12.085 1.00 0.00 C ATOM 222 CG GLN A 15 -2.238 0.813 -12.773 1.00 0.00 C ATOM 223 CD GLN A 15 -3.484 1.309 -13.515 1.00 0.00 C ATOM 224 OE1 GLN A 15 -3.403 1.827 -14.611 1.00 0.00 O ATOM 225 NE2 GLN A 15 -4.654 1.171 -12.954 1.00 0.00 N ATOM 0 HA GLN A 15 -0.071 0.696 -11.124 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.277 2.751 -11.778 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.864 2.504 -12.785 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.554 0.330 -13.471 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.517 0.065 -12.031 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.730 0.737 -12.034 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.492 1.497 -13.435 1.00 0.00 H new ATOM 234 N PHE A 16 0.438 2.479 -9.014 1.00 0.00 N ATOM 235 CA PHE A 16 1.306 3.436 -8.270 1.00 0.00 C ATOM 236 C PHE A 16 2.429 2.560 -7.717 1.00 0.00 C ATOM 237 O PHE A 16 3.598 2.864 -7.849 1.00 0.00 O ATOM 238 CB PHE A 16 0.486 4.093 -7.132 1.00 0.00 C ATOM 239 CG PHE A 16 1.425 4.647 -6.041 1.00 0.00 C ATOM 240 CD1 PHE A 16 2.327 5.655 -6.333 1.00 0.00 C ATOM 241 CD2 PHE A 16 1.381 4.139 -4.756 1.00 0.00 C ATOM 242 CE1 PHE A 16 3.170 6.145 -5.356 1.00 0.00 C ATOM 243 CE2 PHE A 16 2.223 4.627 -3.778 1.00 0.00 C ATOM 244 CZ PHE A 16 3.119 5.631 -4.078 1.00 0.00 C ATOM 0 H PHE A 16 0.085 1.713 -8.440 1.00 0.00 H new ATOM 0 HA PHE A 16 1.693 4.249 -8.884 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.127 4.899 -7.536 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.195 3.361 -6.697 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.372 6.061 -7.333 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.681 3.353 -4.515 1.00 0.00 H new ATOM 0 HE1 PHE A 16 3.870 6.932 -5.593 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.180 4.223 -2.778 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.779 6.014 -3.314 1.00 0.00 H new ATOM 254 N LEU A 17 2.006 1.481 -7.112 1.00 0.00 N ATOM 255 CA LEU A 17 2.956 0.509 -6.516 1.00 0.00 C ATOM 256 C LEU A 17 3.602 -0.210 -7.689 1.00 0.00 C ATOM 257 O LEU A 17 4.801 -0.389 -7.745 1.00 0.00 O ATOM 258 CB LEU A 17 2.181 -0.479 -5.622 1.00 0.00 C ATOM 259 CG LEU A 17 1.808 0.226 -4.282 1.00 0.00 C ATOM 260 CD1 LEU A 17 0.317 0.615 -4.286 1.00 0.00 C ATOM 261 CD2 LEU A 17 2.075 -0.730 -3.100 1.00 0.00 C ATOM 0 H LEU A 17 1.022 1.232 -7.006 1.00 0.00 H new ATOM 0 HA LEU A 17 3.710 0.991 -5.893 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.279 -0.818 -6.131 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.788 -1.363 -5.425 1.00 0.00 H new ATOM 0 HG LEU A 17 2.417 1.124 -4.177 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.067 1.107 -3.346 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.121 1.295 -5.115 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.293 -0.281 -4.400 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.813 -0.235 -2.165 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.470 -1.629 -3.216 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.130 -1.002 -3.083 1.00 0.00 H new ATOM 273 N VAL A 18 2.766 -0.598 -8.616 1.00 0.00 N ATOM 274 CA VAL A 18 3.272 -1.309 -9.821 1.00 0.00 C ATOM 275 C VAL A 18 4.095 -0.319 -10.636 1.00 0.00 C ATOM 276 O VAL A 18 5.098 -0.679 -11.218 1.00 0.00 O ATOM 277 CB VAL A 18 2.053 -1.842 -10.603 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.478 -2.448 -11.967 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.434 -2.945 -9.733 1.00 0.00 C ATOM 0 H VAL A 18 1.757 -0.452 -8.589 1.00 0.00 H new ATOM 0 HA VAL A 18 3.911 -2.156 -9.570 1.00 0.00 H new ATOM 0 HB VAL A 18 1.353 -1.033 -10.809 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.596 -2.814 -12.493 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.967 -1.682 -12.569 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.169 -3.274 -11.799 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.563 -3.361 -10.239 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.168 -3.733 -9.568 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.131 -2.525 -8.774 1.00 0.00 H new ATOM 289 N PHE A 19 3.657 0.916 -10.650 1.00 0.00 N ATOM 290 CA PHE A 19 4.418 1.944 -11.422 1.00 0.00 C ATOM 291 C PHE A 19 5.826 2.006 -10.824 1.00 0.00 C ATOM 292 O PHE A 19 6.798 2.153 -11.533 1.00 0.00 O ATOM 293 CB PHE A 19 3.728 3.315 -11.297 1.00 0.00 C ATOM 294 CG PHE A 19 4.669 4.399 -11.855 1.00 0.00 C ATOM 295 CD1 PHE A 19 4.800 4.579 -13.220 1.00 0.00 C ATOM 296 CD2 PHE A 19 5.403 5.199 -10.998 1.00 0.00 C ATOM 297 CE1 PHE A 19 5.649 5.543 -13.720 1.00 0.00 C ATOM 298 CE2 PHE A 19 6.255 6.162 -11.498 1.00 0.00 C ATOM 299 CZ PHE A 19 6.378 6.334 -12.859 1.00 0.00 C ATOM 0 H PHE A 19 2.822 1.252 -10.170 1.00 0.00 H new ATOM 0 HA PHE A 19 4.458 1.684 -12.480 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.786 3.315 -11.846 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.489 3.523 -10.254 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.233 3.960 -13.899 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.308 5.069 -9.930 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.743 5.678 -14.787 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.826 6.781 -10.822 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.045 7.088 -13.251 1.00 0.00 H new ATOM 309 N PHE A 20 5.882 1.874 -9.524 1.00 0.00 N ATOM 310 CA PHE A 20 7.178 1.914 -8.802 1.00 0.00 C ATOM 311 C PHE A 20 7.976 0.720 -9.294 1.00 0.00 C ATOM 312 O PHE A 20 9.107 0.858 -9.703 1.00 0.00 O ATOM 313 CB PHE A 20 6.914 1.820 -7.274 1.00 0.00 C ATOM 314 CG PHE A 20 7.732 2.884 -6.520 1.00 0.00 C ATOM 315 CD1 PHE A 20 7.564 4.227 -6.809 1.00 0.00 C ATOM 316 CD2 PHE A 20 8.646 2.517 -5.545 1.00 0.00 C ATOM 317 CE1 PHE A 20 8.293 5.186 -6.136 1.00 0.00 C ATOM 318 CE2 PHE A 20 9.373 3.476 -4.873 1.00 0.00 C ATOM 319 CZ PHE A 20 9.198 4.811 -5.168 1.00 0.00 C ATOM 0 H PHE A 20 5.067 1.738 -8.926 1.00 0.00 H new ATOM 0 HA PHE A 20 7.725 2.839 -8.985 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.852 1.959 -7.073 1.00 0.00 H new ATOM 0 HB3 PHE A 20 7.179 0.826 -6.914 1.00 0.00 H new ATOM 0 HD1 PHE A 20 6.856 4.527 -7.568 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.790 1.473 -5.310 1.00 0.00 H new ATOM 0 HE1 PHE A 20 8.154 6.231 -6.369 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.082 3.181 -4.113 1.00 0.00 H new ATOM 0 HZ PHE A 20 9.769 5.561 -4.641 1.00 0.00 H new ATOM 329 N ALA A 21 7.343 -0.420 -9.248 1.00 0.00 N ATOM 330 CA ALA A 21 7.994 -1.681 -9.694 1.00 0.00 C ATOM 331 C ALA A 21 8.685 -1.506 -11.045 1.00 0.00 C ATOM 332 O ALA A 21 9.845 -1.825 -11.193 1.00 0.00 O ATOM 333 CB ALA A 21 6.910 -2.754 -9.764 1.00 0.00 C ATOM 0 H ALA A 21 6.386 -0.531 -8.914 1.00 0.00 H new ATOM 0 HA ALA A 21 8.772 -1.971 -8.988 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.351 -3.696 -10.089 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.462 -2.884 -8.779 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.142 -2.449 -10.475 1.00 0.00 H new ATOM 339 N GLU A 22 7.937 -0.985 -11.973 1.00 0.00 N ATOM 340 CA GLU A 22 8.455 -0.746 -13.354 1.00 0.00 C ATOM 341 C GLU A 22 9.607 0.267 -13.333 1.00 0.00 C ATOM 342 O GLU A 22 10.568 0.157 -14.069 1.00 0.00 O ATOM 343 CB GLU A 22 7.310 -0.208 -14.227 1.00 0.00 C ATOM 344 CG GLU A 22 6.207 -1.278 -14.371 1.00 0.00 C ATOM 345 CD GLU A 22 4.891 -0.591 -14.774 1.00 0.00 C ATOM 346 OE1 GLU A 22 4.745 -0.348 -15.961 1.00 0.00 O ATOM 347 OE2 GLU A 22 4.105 -0.345 -13.874 1.00 0.00 O ATOM 0 H GLU A 22 6.966 -0.707 -11.833 1.00 0.00 H new ATOM 0 HA GLU A 22 8.831 -1.684 -13.762 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.895 0.696 -13.780 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.691 0.068 -15.210 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.493 -2.014 -15.122 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.079 -1.815 -13.431 1.00 0.00 H new ATOM 354 N ASP A 23 9.438 1.221 -12.459 1.00 0.00 N ATOM 355 CA ASP A 23 10.414 2.326 -12.256 1.00 0.00 C ATOM 356 C ASP A 23 11.439 2.075 -11.129 1.00 0.00 C ATOM 357 O ASP A 23 12.126 2.995 -10.728 1.00 0.00 O ATOM 358 CB ASP A 23 9.585 3.589 -11.969 1.00 0.00 C ATOM 359 CG ASP A 23 8.869 4.069 -13.250 1.00 0.00 C ATOM 360 OD1 ASP A 23 7.981 3.357 -13.692 1.00 0.00 O ATOM 361 OD2 ASP A 23 9.252 5.128 -13.721 1.00 0.00 O ATOM 0 H ASP A 23 8.622 1.279 -11.849 1.00 0.00 H new ATOM 0 HA ASP A 23 11.025 2.422 -13.154 1.00 0.00 H new ATOM 0 HB2 ASP A 23 8.850 3.380 -11.191 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.234 4.379 -11.590 1.00 0.00 H new ATOM 366 N VAL A 24 11.524 0.857 -10.650 1.00 0.00 N ATOM 367 CA VAL A 24 12.489 0.525 -9.549 1.00 0.00 C ATOM 368 C VAL A 24 13.299 -0.740 -9.881 1.00 0.00 C ATOM 369 O VAL A 24 14.498 -0.774 -9.686 1.00 0.00 O ATOM 370 CB VAL A 24 11.686 0.326 -8.235 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.610 -0.104 -7.075 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.935 1.622 -7.809 1.00 0.00 C ATOM 0 H VAL A 24 10.962 0.071 -10.976 1.00 0.00 H new ATOM 0 HA VAL A 24 13.200 1.343 -9.433 1.00 0.00 H new ATOM 0 HB VAL A 24 10.958 -0.458 -8.440 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.019 -0.235 -6.169 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.099 -1.044 -7.329 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.365 0.664 -6.908 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.386 1.438 -6.885 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.655 2.424 -7.649 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.237 1.912 -8.594 1.00 0.00 H new ATOM 382 N GLY A 25 12.616 -1.740 -10.376 1.00 0.00 N ATOM 383 CA GLY A 25 13.273 -3.028 -10.741 1.00 0.00 C ATOM 384 C GLY A 25 12.289 -3.851 -11.572 1.00 0.00 C ATOM 385 O GLY A 25 11.283 -4.302 -11.058 1.00 0.00 O ATOM 0 H GLY A 25 11.610 -1.716 -10.545 1.00 0.00 H new ATOM 0 HA2 GLY A 25 14.185 -2.842 -11.308 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.562 -3.575 -9.843 1.00 0.00 H new