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 -2.500 1.670 -7.915 1.00 0.00 N ATOM 218 CA GLN A 15 -1.569 0.867 -8.774 1.00 0.00 C ATOM 219 C GLN A 15 -0.212 1.565 -8.890 1.00 0.00 C ATOM 220 O GLN A 15 0.605 1.252 -9.735 1.00 0.00 O ATOM 221 CB GLN A 15 -2.221 0.695 -10.166 1.00 0.00 C ATOM 222 CG GLN A 15 -3.556 -0.075 -10.022 1.00 0.00 C ATOM 223 CD GLN A 15 -4.299 -0.074 -11.362 1.00 0.00 C ATOM 224 OE1 GLN A 15 -5.401 0.427 -11.478 1.00 0.00 O ATOM 225 NE2 GLN A 15 -3.736 -0.625 -12.402 1.00 0.00 N ATOM 0 HA GLN A 15 -1.396 -0.112 -8.326 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.399 1.671 -10.618 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.547 0.154 -10.830 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.364 -1.099 -9.702 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.173 0.388 -9.252 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.812 -1.048 -12.317 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.220 -0.632 -13.300 1.00 0.00 H new ATOM 234 N PHE A 16 -0.005 2.500 -8.007 1.00 0.00 N ATOM 235 CA PHE A 16 1.281 3.268 -8.001 1.00 0.00 C ATOM 236 C PHE A 16 2.433 2.352 -7.570 1.00 0.00 C ATOM 237 O PHE A 16 3.584 2.613 -7.858 1.00 0.00 O ATOM 238 CB PHE A 16 1.149 4.461 -7.032 1.00 0.00 C ATOM 239 CG PHE A 16 1.159 4.002 -5.563 1.00 0.00 C ATOM 240 CD1 PHE A 16 -0.010 3.613 -4.936 1.00 0.00 C ATOM 241 CD2 PHE A 16 2.345 3.976 -4.849 1.00 0.00 C ATOM 242 CE1 PHE A 16 0.006 3.204 -3.617 1.00 0.00 C ATOM 243 CE2 PHE A 16 2.362 3.567 -3.533 1.00 0.00 C ATOM 244 CZ PHE A 16 1.192 3.182 -2.915 1.00 0.00 C ATOM 0 H PHE A 16 -0.671 2.770 -7.284 1.00 0.00 H new ATOM 0 HA PHE A 16 1.495 3.641 -9.003 1.00 0.00 H new ATOM 0 HB2 PHE A 16 1.968 5.160 -7.201 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.224 4.998 -7.240 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.942 3.629 -5.481 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.265 4.279 -5.327 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.912 2.901 -3.135 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.293 3.548 -2.986 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.204 2.864 -1.883 1.00 0.00 H new ATOM 254 N LEU A 17 2.068 1.295 -6.889 1.00 0.00 N ATOM 255 CA LEU A 17 3.054 0.298 -6.392 1.00 0.00 C ATOM 256 C LEU A 17 3.665 -0.346 -7.627 1.00 0.00 C ATOM 257 O LEU A 17 4.859 -0.524 -7.742 1.00 0.00 O ATOM 258 CB LEU A 17 2.325 -0.759 -5.535 1.00 0.00 C ATOM 259 CG LEU A 17 1.461 -0.064 -4.433 1.00 0.00 C ATOM 260 CD1 LEU A 17 -0.039 -0.127 -4.814 1.00 0.00 C ATOM 261 CD2 LEU A 17 1.666 -0.780 -3.081 1.00 0.00 C ATOM 0 H LEU A 17 1.099 1.080 -6.653 1.00 0.00 H new ATOM 0 HA LEU A 17 3.824 0.758 -5.772 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.689 -1.376 -6.170 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.052 -1.424 -5.070 1.00 0.00 H new ATOM 0 HG LEU A 17 1.772 0.978 -4.351 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.632 0.360 -4.040 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.195 0.383 -5.765 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.348 -1.168 -4.906 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.062 -0.292 -2.316 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.363 -1.823 -3.172 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.718 -0.731 -2.799 1.00 0.00 H new ATOM 273 N VAL A 18 2.782 -0.669 -8.532 1.00 0.00 N ATOM 274 CA VAL A 18 3.198 -1.309 -9.807 1.00 0.00 C ATOM 275 C VAL A 18 3.973 -0.281 -10.632 1.00 0.00 C ATOM 276 O VAL A 18 5.026 -0.580 -11.163 1.00 0.00 O ATOM 277 CB VAL A 18 1.904 -1.804 -10.496 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.101 -2.044 -12.006 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.532 -3.128 -9.814 1.00 0.00 C ATOM 0 H VAL A 18 1.778 -0.514 -8.439 1.00 0.00 H new ATOM 0 HA VAL A 18 3.862 -2.162 -9.669 1.00 0.00 H new ATOM 0 HB VAL A 18 1.124 -1.049 -10.399 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.165 -2.390 -12.445 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.404 -1.113 -12.486 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.873 -2.798 -12.157 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.621 -3.525 -10.263 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.343 -3.845 -9.944 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.367 -2.956 -8.750 1.00 0.00 H new ATOM 289 N PHE A 19 3.414 0.899 -10.705 1.00 0.00 N ATOM 290 CA PHE A 19 4.058 2.013 -11.471 1.00 0.00 C ATOM 291 C PHE A 19 5.500 2.210 -10.978 1.00 0.00 C ATOM 292 O PHE A 19 6.371 2.599 -11.731 1.00 0.00 O ATOM 293 CB PHE A 19 3.250 3.303 -11.258 1.00 0.00 C ATOM 294 CG PHE A 19 3.776 4.383 -12.218 1.00 0.00 C ATOM 295 CD1 PHE A 19 3.308 4.450 -13.518 1.00 0.00 C ATOM 296 CD2 PHE A 19 4.725 5.298 -11.796 1.00 0.00 C ATOM 297 CE1 PHE A 19 3.781 5.415 -14.383 1.00 0.00 C ATOM 298 CE2 PHE A 19 5.198 6.263 -12.660 1.00 0.00 C ATOM 299 CZ PHE A 19 4.727 6.322 -13.954 1.00 0.00 C ATOM 0 H PHE A 19 2.528 1.143 -10.262 1.00 0.00 H new ATOM 0 HA PHE A 19 4.077 1.768 -12.533 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.191 3.119 -11.441 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.342 3.639 -10.225 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.567 3.742 -13.858 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.098 5.256 -10.783 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.410 5.460 -15.396 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.938 6.973 -12.322 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.098 7.077 -14.631 1.00 0.00 H new ATOM 309 N PHE A 20 5.684 1.924 -9.715 1.00 0.00 N ATOM 310 CA PHE A 20 7.019 2.058 -9.075 1.00 0.00 C ATOM 311 C PHE A 20 7.847 0.859 -9.498 1.00 0.00 C ATOM 312 O PHE A 20 8.955 1.001 -9.957 1.00 0.00 O ATOM 313 CB PHE A 20 6.849 2.091 -7.538 1.00 0.00 C ATOM 314 CG PHE A 20 6.874 3.545 -7.033 1.00 0.00 C ATOM 315 CD1 PHE A 20 6.066 4.511 -7.610 1.00 0.00 C ATOM 316 CD2 PHE A 20 7.707 3.907 -5.988 1.00 0.00 C ATOM 317 CE1 PHE A 20 6.091 5.812 -7.152 1.00 0.00 C ATOM 318 CE2 PHE A 20 7.733 5.208 -5.531 1.00 0.00 C ATOM 319 CZ PHE A 20 6.925 6.161 -6.112 1.00 0.00 C ATOM 0 H PHE A 20 4.947 1.597 -9.091 1.00 0.00 H new ATOM 0 HA PHE A 20 7.515 2.979 -9.380 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.908 1.617 -7.258 1.00 0.00 H new ATOM 0 HB3 PHE A 20 7.647 1.520 -7.064 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.411 4.243 -8.426 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.342 3.165 -5.527 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.457 6.557 -7.609 1.00 0.00 H new ATOM 0 HE2 PHE A 20 8.388 5.480 -4.716 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.945 7.179 -5.753 1.00 0.00 H new ATOM 329 N ALA A 21 7.290 -0.307 -9.349 1.00 0.00 N ATOM 330 CA ALA A 21 8.016 -1.555 -9.730 1.00 0.00 C ATOM 331 C ALA A 21 8.503 -1.578 -11.197 1.00 0.00 C ATOM 332 O ALA A 21 9.229 -2.474 -11.582 1.00 0.00 O ATOM 333 CB ALA A 21 7.071 -2.726 -9.466 1.00 0.00 C ATOM 0 H ALA A 21 6.352 -0.454 -8.976 1.00 0.00 H new ATOM 0 HA ALA A 21 8.924 -1.618 -9.131 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.566 -3.660 -9.733 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.803 -2.746 -8.410 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.169 -2.609 -10.067 1.00 0.00 H new ATOM 339 N GLU A 22 8.095 -0.595 -11.964 1.00 0.00 N ATOM 340 CA GLU A 22 8.489 -0.499 -13.401 1.00 0.00 C ATOM 341 C GLU A 22 9.735 0.376 -13.634 1.00 0.00 C ATOM 342 O GLU A 22 10.196 0.488 -14.754 1.00 0.00 O ATOM 343 CB GLU A 22 7.290 0.069 -14.183 1.00 0.00 C ATOM 344 CG GLU A 22 6.222 -1.032 -14.351 1.00 0.00 C ATOM 345 CD GLU A 22 4.881 -0.386 -14.734 1.00 0.00 C ATOM 346 OE1 GLU A 22 4.770 0.001 -15.887 1.00 0.00 O ATOM 347 OE2 GLU A 22 4.039 -0.317 -13.855 1.00 0.00 O ATOM 0 H GLU A 22 7.491 0.162 -11.643 1.00 0.00 H new ATOM 0 HA GLU A 22 8.756 -1.497 -13.748 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.868 0.923 -13.654 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.615 0.428 -15.159 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.531 -1.739 -15.121 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.116 -1.596 -13.424 1.00 0.00 H new ATOM 354 N ASP A 23 10.244 0.967 -12.582 1.00 0.00 N ATOM 355 CA ASP A 23 11.447 1.842 -12.675 1.00 0.00 C ATOM 356 C ASP A 23 12.349 1.642 -11.448 1.00 0.00 C ATOM 357 O ASP A 23 13.560 1.702 -11.534 1.00 0.00 O ATOM 358 CB ASP A 23 10.949 3.294 -12.785 1.00 0.00 C ATOM 359 CG ASP A 23 10.229 3.723 -11.493 1.00 0.00 C ATOM 360 OD1 ASP A 23 9.054 3.412 -11.400 1.00 0.00 O ATOM 361 OD2 ASP A 23 10.896 4.335 -10.674 1.00 0.00 O ATOM 0 H ASP A 23 9.864 0.875 -11.640 1.00 0.00 H new ATOM 0 HA ASP A 23 12.048 1.592 -13.549 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.791 3.959 -12.975 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.271 3.388 -13.633 1.00 0.00 H new ATOM 366 N VAL A 24 11.698 1.406 -10.341 1.00 0.00 N ATOM 367 CA VAL A 24 12.368 1.174 -9.027 1.00 0.00 C ATOM 368 C VAL A 24 12.904 -0.262 -9.059 1.00 0.00 C ATOM 369 O VAL A 24 13.980 -0.552 -8.573 1.00 0.00 O ATOM 370 CB VAL A 24 11.343 1.318 -7.885 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.033 1.211 -6.508 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.582 2.656 -7.963 1.00 0.00 C ATOM 0 H VAL A 24 10.680 1.363 -10.293 1.00 0.00 H new ATOM 0 HA VAL A 24 13.168 1.895 -8.859 1.00 0.00 H new ATOM 0 HB VAL A 24 10.629 0.503 -8.001 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.288 1.316 -5.719 1.00 0.00 H new ATOM 0 HG12 VAL A 24 12.521 0.240 -6.420 1.00 0.00 H new ATOM 0 HG13 VAL A 24 12.777 2.001 -6.412 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.869 2.718 -7.140 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.290 3.482 -7.893 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.048 2.716 -8.911 1.00 0.00 H new ATOM 382 N GLY A 25 12.095 -1.108 -9.648 1.00 0.00 N ATOM 383 CA GLY A 25 12.429 -2.556 -9.785 1.00 0.00 C ATOM 384 C GLY A 25 11.719 -3.348 -8.686 1.00 0.00 C ATOM 385 O GLY A 25 11.264 -4.452 -8.918 1.00 0.00 O ATOM 0 H GLY A 25 11.194 -0.846 -10.049 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.123 -2.920 -10.766 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.507 -2.700 -9.714 1.00 0.00 H new