USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 93 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= -0.6 K(o=-0.6,f=-3.3!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 135:sc= 0.125 USER MOD ----------------------------------------------------------------- ATOM 224 N GLN A 15 0.866 0.785 9.287 1.00 0.00 N ATOM 225 CA GLN A 15 1.344 -0.483 8.776 1.00 0.00 C ATOM 226 C GLN A 15 1.094 -0.661 7.285 1.00 0.00 C ATOM 227 O GLN A 15 2.012 -1.050 6.574 1.00 0.00 O ATOM 228 CB GLN A 15 0.811 -1.607 9.677 1.00 0.00 C ATOM 229 CG GLN A 15 0.965 -3.020 9.101 1.00 0.00 C ATOM 230 CD GLN A 15 -0.207 -3.397 8.197 1.00 0.00 C ATOM 231 OE1 GLN A 15 -0.049 -3.560 6.995 1.00 0.00 O ATOM 232 NE2 GLN A 15 -1.402 -3.521 8.767 1.00 0.00 N ATOM 0 HA GLN A 15 2.432 -0.518 8.828 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.329 -1.562 10.635 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.245 -1.424 9.876 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.895 -3.082 8.535 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.040 -3.739 9.917 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.505 -3.380 9.772 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.216 -3.758 8.199 1.00 0.00 H new ATOM 241 N LYS A 16 -0.101 -0.354 6.791 1.00 0.00 N ATOM 242 CA LYS A 16 -0.415 -0.338 5.357 1.00 0.00 C ATOM 243 C LYS A 16 0.730 0.265 4.536 1.00 0.00 C ATOM 244 O LYS A 16 1.055 -0.251 3.468 1.00 0.00 O ATOM 245 CB LYS A 16 -1.785 0.329 5.061 1.00 0.00 C ATOM 246 CG LYS A 16 -1.800 1.545 4.110 1.00 0.00 C ATOM 247 CD LYS A 16 -1.676 1.175 2.622 1.00 0.00 C ATOM 248 CE LYS A 16 -3.039 1.194 1.920 1.00 0.00 C ATOM 249 NZ LYS A 16 -2.914 0.845 0.493 1.00 0.00 N ATOM 0 H LYS A 16 -0.895 -0.105 7.381 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.515 -1.375 5.037 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.445 -0.431 4.644 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.219 0.641 6.011 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.726 2.100 4.260 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.981 2.213 4.378 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.002 1.874 2.128 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.232 0.184 2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.712 0.491 2.410 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.486 2.184 2.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.853 0.867 0.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.290 1.531 0.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.510 -0.109 0.403 1.00 0.00 H new ATOM 263 N LEU A 17 1.355 1.344 5.024 1.00 0.00 N ATOM 264 CA LEU A 17 2.344 2.061 4.227 1.00 0.00 C ATOM 265 C LEU A 17 3.618 1.218 4.146 1.00 0.00 C ATOM 266 O LEU A 17 4.291 1.196 3.119 1.00 0.00 O ATOM 267 CB LEU A 17 2.566 3.494 4.754 1.00 0.00 C ATOM 268 CG LEU A 17 2.520 4.571 3.654 1.00 0.00 C ATOM 269 CD1 LEU A 17 2.376 5.961 4.288 1.00 0.00 C ATOM 270 CD2 LEU A 17 3.768 4.548 2.765 1.00 0.00 C ATOM 0 H LEU A 17 1.193 1.731 5.954 1.00 0.00 H new ATOM 0 HA LEU A 17 1.980 2.200 3.209 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.806 3.719 5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.532 3.541 5.257 1.00 0.00 H new ATOM 0 HG LEU A 17 1.657 4.351 3.025 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.344 6.717 3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.455 6.002 4.869 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.227 6.152 4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.688 5.325 2.005 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.653 4.727 3.376 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.852 3.575 2.281 1.00 0.00 H new ATOM 282 N VAL A 18 3.904 0.466 5.213 1.00 0.00 N ATOM 283 CA VAL A 18 5.002 -0.479 5.252 1.00 0.00 C ATOM 284 C VAL A 18 4.660 -1.680 4.367 1.00 0.00 C ATOM 285 O VAL A 18 5.384 -1.990 3.424 1.00 0.00 O ATOM 286 CB VAL A 18 5.308 -0.869 6.707 1.00 0.00 C ATOM 287 CG1 VAL A 18 6.333 -2.006 6.809 1.00 0.00 C ATOM 288 CG2 VAL A 18 5.813 0.346 7.498 1.00 0.00 C ATOM 0 H VAL A 18 3.368 0.504 6.080 1.00 0.00 H new ATOM 0 HA VAL A 18 5.912 -0.029 4.855 1.00 0.00 H new ATOM 0 HB VAL A 18 4.371 -1.226 7.135 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.512 -2.241 7.858 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.948 -2.889 6.300 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.268 -1.696 6.342 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.024 0.049 8.525 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.724 0.728 7.036 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.050 1.125 7.495 1.00 0.00 H new ATOM 298 N PHE A 19 3.549 -2.355 4.676 1.00 0.00 N ATOM 299 CA PHE A 19 3.078 -3.544 3.986 1.00 0.00 C ATOM 300 C PHE A 19 3.045 -3.326 2.477 1.00 0.00 C ATOM 301 O PHE A 19 3.640 -4.104 1.741 1.00 0.00 O ATOM 302 CB PHE A 19 1.699 -3.955 4.518 1.00 0.00 C ATOM 303 CG PHE A 19 0.975 -4.966 3.647 1.00 0.00 C ATOM 304 CD1 PHE A 19 1.467 -6.278 3.539 1.00 0.00 C ATOM 305 CD2 PHE A 19 -0.107 -4.556 2.841 1.00 0.00 C ATOM 306 CE1 PHE A 19 0.886 -7.177 2.627 1.00 0.00 C ATOM 307 CE2 PHE A 19 -0.692 -5.459 1.935 1.00 0.00 C ATOM 308 CZ PHE A 19 -0.191 -6.767 1.824 1.00 0.00 C ATOM 0 H PHE A 19 2.936 -2.073 5.441 1.00 0.00 H new ATOM 0 HA PHE A 19 3.777 -4.357 4.183 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.817 -4.372 5.518 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.078 -3.064 4.615 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.293 -6.596 4.158 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.487 -3.548 2.919 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.268 -8.184 2.544 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.526 -5.147 1.325 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.634 -7.457 1.121 1.00 0.00 H new ATOM 318 N PHE A 20 2.358 -2.282 2.008 1.00 0.00 N ATOM 319 CA PHE A 20 2.197 -2.052 0.581 1.00 0.00 C ATOM 320 C PHE A 20 3.557 -1.842 -0.075 1.00 0.00 C ATOM 321 O PHE A 20 3.886 -2.494 -1.065 1.00 0.00 O ATOM 322 CB PHE A 20 1.278 -0.851 0.334 1.00 0.00 C ATOM 323 CG PHE A 20 0.533 -0.892 -0.986 1.00 0.00 C ATOM 324 CD1 PHE A 20 -0.442 -1.885 -1.207 1.00 0.00 C ATOM 325 CD2 PHE A 20 0.760 0.094 -1.965 1.00 0.00 C ATOM 326 CE1 PHE A 20 -1.174 -1.902 -2.406 1.00 0.00 C ATOM 327 CE2 PHE A 20 0.018 0.082 -3.159 1.00 0.00 C ATOM 328 CZ PHE A 20 -0.947 -0.916 -3.382 1.00 0.00 C ATOM 0 H PHE A 20 1.906 -1.585 2.600 1.00 0.00 H new ATOM 0 HA PHE A 20 1.733 -2.931 0.133 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.552 -0.792 1.145 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.874 0.061 0.372 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.627 -2.635 -0.452 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.504 0.859 -1.799 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.911 -2.672 -2.578 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.190 0.842 -3.907 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.513 -0.925 -4.302 1.00 0.00 H new ATOM 338 N ALA A 21 4.359 -0.942 0.504 1.00 0.00 N ATOM 339 CA ALA A 21 5.704 -0.664 0.026 1.00 0.00 C ATOM 340 C ALA A 21 6.500 -1.962 -0.089 1.00 0.00 C ATOM 341 O ALA A 21 7.137 -2.198 -1.109 1.00 0.00 O ATOM 342 CB ALA A 21 6.391 0.319 0.978 1.00 0.00 C ATOM 0 H ALA A 21 4.087 -0.389 1.317 1.00 0.00 H new ATOM 0 HA ALA A 21 5.653 -0.212 -0.965 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.399 0.528 0.620 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.820 1.247 1.017 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.443 -0.117 1.976 1.00 0.00 H new ATOM 348 N GLU A 22 6.438 -2.826 0.927 1.00 0.00 N ATOM 349 CA GLU A 22 7.050 -4.145 0.887 1.00 0.00 C ATOM 350 C GLU A 22 6.497 -4.989 -0.257 1.00 0.00 C ATOM 351 O GLU A 22 7.247 -5.562 -1.043 1.00 0.00 O ATOM 352 CB GLU A 22 6.840 -4.847 2.243 1.00 0.00 C ATOM 353 CG GLU A 22 8.121 -4.876 3.089 1.00 0.00 C ATOM 354 CD GLU A 22 9.142 -5.878 2.563 1.00 0.00 C ATOM 355 OE1 GLU A 22 8.774 -6.819 1.869 1.00 0.00 O ATOM 356 OE2 GLU A 22 10.430 -5.665 2.932 1.00 0.00 O ATOM 0 H GLU A 22 5.957 -2.623 1.804 1.00 0.00 H new ATOM 0 HA GLU A 22 8.118 -4.027 0.704 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.053 -4.335 2.797 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.497 -5.867 2.072 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.566 -3.881 3.103 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.867 -5.127 4.119 1.00 0.00 H new ATOM 364 N ASP A 23 5.175 -5.070 -0.333 1.00 0.00 N ATOM 365 CA ASP A 23 4.466 -5.922 -1.271 1.00 0.00 C ATOM 366 C ASP A 23 4.691 -5.468 -2.712 1.00 0.00 C ATOM 367 O ASP A 23 4.443 -6.248 -3.626 1.00 0.00 O ATOM 368 CB ASP A 23 2.971 -5.989 -0.918 1.00 0.00 C ATOM 369 CG ASP A 23 2.301 -7.275 -1.394 1.00 0.00 C ATOM 370 OD1 ASP A 23 1.766 -7.999 -0.558 1.00 0.00 O ATOM 371 OD2 ASP A 23 2.212 -7.481 -2.736 1.00 0.00 O ATOM 0 H ASP A 23 4.554 -4.532 0.271 1.00 0.00 H new ATOM 0 HA ASP A 23 4.870 -6.931 -1.190 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.855 -5.904 0.162 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.460 -5.134 -1.362 1.00 0.00 H new ATOM 377 N VAL A 24 5.119 -4.221 -2.920 1.00 0.00 N ATOM 378 CA VAL A 24 5.598 -3.726 -4.200 1.00 0.00 C ATOM 379 C VAL A 24 7.087 -4.031 -4.346 1.00 0.00 C ATOM 380 O VAL A 24 7.519 -4.692 -5.291 1.00 0.00 O ATOM 381 CB VAL A 24 5.273 -2.225 -4.324 1.00 0.00 C ATOM 382 CG1 VAL A 24 5.945 -1.580 -5.544 1.00 0.00 C ATOM 383 CG2 VAL A 24 3.755 -2.020 -4.432 1.00 0.00 C ATOM 0 H VAL A 24 5.140 -3.516 -2.183 1.00 0.00 H new ATOM 0 HA VAL A 24 5.091 -4.232 -5.022 1.00 0.00 H new ATOM 0 HB VAL A 24 5.662 -1.744 -3.426 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.685 -0.522 -5.586 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.027 -1.684 -5.461 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.602 -2.075 -6.453 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.537 -0.956 -4.519 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.379 -2.541 -5.313 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.270 -2.418 -3.541 1.00 0.00 H new ATOM 393 N GLY A 25 7.872 -3.528 -3.398 1.00 0.00 N ATOM 394 CA GLY A 25 9.323 -3.512 -3.442 1.00 0.00 C ATOM 395 C GLY A 25 9.862 -4.921 -3.632 1.00 0.00 C ATOM 396 O GLY A 25 10.640 -5.179 -4.548 1.00 0.00 O ATOM 0 H GLY A 25 7.497 -3.106 -2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.662 -2.873 -4.258 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.717 -3.086 -2.519 1.00 0.00 H new ATOM 400 N SER A 26 9.396 -5.849 -2.795 1.00 0.00 N ATOM 401 CA SER A 26 9.792 -7.242 -2.843 1.00 0.00 C ATOM 402 C SER A 26 8.873 -8.050 -3.756 1.00 0.00 C ATOM 403 O SER A 26 8.650 -9.233 -3.515 1.00 0.00 O ATOM 404 CB SER A 26 9.837 -7.804 -1.419 1.00 0.00 C ATOM 405 OG SER A 26 10.695 -7.009 -0.621 1.00 0.00 O ATOM 0 H SER A 26 8.723 -5.643 -2.057 1.00 0.00 H new ATOM 0 HA SER A 26 10.790 -7.319 -3.274 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.835 -7.818 -0.991 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.191 -8.835 -1.435 1.00 0.00 H new ATOM 0 HG SER A 26 10.264 -6.825 0.240 1.00 0.00 H new