USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 Set 1.1: A 16 GLN : amide:sc= 0 K(o=0.61,f=-0.9) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -166:sc= 0.614 (180deg=0.511) USER MOD Single : A 17 MET CE :methyl 172:sc= 0 (180deg=-0.0704) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 249 N GLN A 16 1.530 -1.681 -2.981 1.00 0.00 N ATOM 250 CA GLN A 16 0.905 -2.399 -1.862 1.00 0.00 C ATOM 251 C GLN A 16 0.835 -1.540 -0.602 1.00 0.00 C ATOM 252 O GLN A 16 -0.213 -1.498 0.038 1.00 0.00 O ATOM 253 CB GLN A 16 1.687 -3.689 -1.558 1.00 0.00 C ATOM 254 CG GLN A 16 1.502 -4.762 -2.633 1.00 0.00 C ATOM 255 CD GLN A 16 0.198 -5.544 -2.478 1.00 0.00 C ATOM 256 OE1 GLN A 16 -0.749 -5.142 -1.811 1.00 0.00 O ATOM 257 NE2 GLN A 16 0.103 -6.719 -3.056 1.00 0.00 N ATOM 0 HA GLN A 16 -0.114 -2.644 -2.162 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.747 -3.453 -1.466 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.364 -4.086 -0.596 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.522 -4.291 -3.616 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.342 -5.456 -2.595 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.877 -7.076 -3.616 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.745 -7.275 -2.945 1.00 0.00 H new ATOM 266 N MET A 17 1.905 -0.833 -0.241 1.00 0.00 N ATOM 267 CA MET A 17 1.951 -0.055 1.006 1.00 0.00 C ATOM 268 C MET A 17 1.013 1.163 0.992 1.00 0.00 C ATOM 269 O MET A 17 0.424 1.514 2.015 1.00 0.00 O ATOM 270 CB MET A 17 3.399 0.313 1.341 1.00 0.00 C ATOM 271 CG MET A 17 4.044 1.289 0.359 1.00 0.00 C ATOM 272 SD MET A 17 5.749 1.789 0.742 1.00 0.00 S ATOM 273 CE MET A 17 6.638 0.217 0.549 1.00 0.00 C ATOM 0 H MET A 17 2.759 -0.780 -0.796 1.00 0.00 H new ATOM 0 HA MET A 17 1.569 -0.687 1.807 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.429 0.748 2.340 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.995 -0.599 1.373 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.032 0.837 -0.633 1.00 0.00 H new ATOM 0 HG3 MET A 17 3.426 2.185 0.308 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.711 0.396 0.613 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.337 -0.471 1.339 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.400 -0.219 -0.421 1.00 0.00 H new ATOM 283 N ALA A 18 0.801 1.751 -0.188 1.00 0.00 N ATOM 284 CA ALA A 18 -0.218 2.777 -0.425 1.00 0.00 C ATOM 285 C ALA A 18 -1.654 2.271 -0.157 1.00 0.00 C ATOM 286 O ALA A 18 -2.534 3.056 0.203 1.00 0.00 O ATOM 287 CB ALA A 18 -0.061 3.290 -1.862 1.00 0.00 C ATOM 0 H ALA A 18 1.343 1.523 -1.021 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.064 3.592 0.282 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.811 4.056 -2.059 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.934 3.716 -1.990 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.194 2.463 -2.560 1.00 0.00 H new ATOM 293 N VAL A 19 -1.886 0.958 -0.285 1.00 0.00 N ATOM 294 CA VAL A 19 -3.161 0.294 0.034 1.00 0.00 C ATOM 295 C VAL A 19 -3.296 0.005 1.534 1.00 0.00 C ATOM 296 O VAL A 19 -4.363 0.270 2.086 1.00 0.00 O ATOM 297 CB VAL A 19 -3.332 -0.965 -0.843 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.429 -1.918 -0.376 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.630 -0.546 -2.285 1.00 0.00 C ATOM 0 H VAL A 19 -1.175 0.309 -0.622 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.980 0.973 -0.203 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.391 -1.510 -0.763 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.479 -2.774 -1.050 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.205 -2.263 0.633 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.387 -1.399 -0.378 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.751 -1.435 -2.905 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.548 0.042 -2.311 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.804 0.054 -2.668 1.00 0.00 H new ATOM 309 N LYS A 20 -2.237 -0.426 2.247 1.00 0.00 N ATOM 310 CA LYS A 20 -2.256 -0.549 3.731 1.00 0.00 C ATOM 311 C LYS A 20 -2.686 0.759 4.397 1.00 0.00 C ATOM 312 O LYS A 20 -3.473 0.755 5.347 1.00 0.00 O ATOM 313 CB LYS A 20 -0.883 -0.949 4.305 1.00 0.00 C ATOM 314 CG LYS A 20 -0.569 -2.449 4.273 1.00 0.00 C ATOM 315 CD LYS A 20 -0.330 -3.003 2.878 1.00 0.00 C ATOM 316 CE LYS A 20 -1.623 -3.609 2.338 1.00 0.00 C ATOM 317 NZ LYS A 20 -1.488 -4.022 0.919 1.00 0.00 N ATOM 0 H LYS A 20 -1.350 -0.698 1.823 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.978 -1.336 3.950 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.108 -0.421 3.749 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.826 -0.605 5.338 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.314 -2.638 4.883 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.395 -2.992 4.731 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.016 -2.210 2.215 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.454 -3.760 2.906 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.900 -4.472 2.943 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.431 -2.883 2.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.431 -4.204 0.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.024 -3.264 0.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.915 -4.888 0.863 1.00 0.00 H new ATOM 331 N LYS A 21 -2.200 1.879 3.856 1.00 0.00 N ATOM 332 CA LYS A 21 -2.547 3.242 4.302 1.00 0.00 C ATOM 333 C LYS A 21 -4.030 3.600 4.109 1.00 0.00 C ATOM 334 O LYS A 21 -4.549 4.430 4.858 1.00 0.00 O ATOM 335 CB LYS A 21 -1.617 4.244 3.603 1.00 0.00 C ATOM 336 CG LYS A 21 -0.181 4.132 4.143 1.00 0.00 C ATOM 337 CD LYS A 21 0.812 4.826 3.209 1.00 0.00 C ATOM 338 CE LYS A 21 2.230 4.727 3.779 1.00 0.00 C ATOM 339 NZ LYS A 21 3.218 5.417 2.909 1.00 0.00 N ATOM 0 H LYS A 21 -1.540 1.870 3.079 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.396 3.289 5.380 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.621 4.061 2.529 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.988 5.257 3.755 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.126 4.580 5.135 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.090 3.082 4.252 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.776 4.366 2.221 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.535 5.873 3.084 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.253 5.166 4.776 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.508 3.678 3.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.167 5.330 3.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.213 4.982 1.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.966 6.423 2.828 1.00 0.00 H new ATOM 353 N TYR A 22 -4.734 2.956 3.172 1.00 0.00 N ATOM 354 CA TYR A 22 -6.194 3.056 3.036 1.00 0.00 C ATOM 355 C TYR A 22 -6.946 2.102 3.976 1.00 0.00 C ATOM 356 O TYR A 22 -7.921 2.538 4.584 1.00 0.00 O ATOM 357 CB TYR A 22 -6.613 2.856 1.575 1.00 0.00 C ATOM 358 CG TYR A 22 -8.105 2.648 1.386 1.00 0.00 C ATOM 359 CD1 TYR A 22 -8.986 3.745 1.459 1.00 0.00 C ATOM 360 CD2 TYR A 22 -8.614 1.347 1.195 1.00 0.00 C ATOM 361 CE1 TYR A 22 -10.376 3.544 1.345 1.00 0.00 C ATOM 362 CE2 TYR A 22 -10.004 1.143 1.082 1.00 0.00 C ATOM 363 CZ TYR A 22 -10.888 2.240 1.160 1.00 0.00 C ATOM 364 OH TYR A 22 -12.230 2.037 1.054 1.00 0.00 O ATOM 0 H TYR A 22 -4.303 2.344 2.479 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.477 4.063 3.341 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.301 3.725 0.996 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.082 1.995 1.170 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.595 4.742 1.603 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.938 0.506 1.135 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -11.050 4.386 1.399 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.393 0.146 0.936 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.407 1.081 0.929 1.00 0.00 H new ATOM 374 N LEU A 23 -6.502 0.854 4.194 1.00 0.00 N ATOM 375 CA LEU A 23 -7.086 0.003 5.246 1.00 0.00 C ATOM 376 C LEU A 23 -7.058 0.683 6.625 1.00 0.00 C ATOM 377 O LEU A 23 -8.054 0.667 7.350 1.00 0.00 O ATOM 378 CB LEU A 23 -6.432 -1.394 5.300 1.00 0.00 C ATOM 379 CG LEU A 23 -6.828 -2.406 4.204 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.325 -2.407 3.900 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.106 -2.168 2.883 1.00 0.00 C ATOM 0 H LEU A 23 -5.750 0.415 3.664 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.132 -0.140 4.974 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.351 -1.262 5.261 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.664 -1.838 6.268 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.532 -3.367 4.625 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.538 -3.140 3.121 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -8.879 -2.665 4.802 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.628 -1.417 3.559 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.427 -2.912 2.154 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.344 -1.171 2.513 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.030 -2.251 3.036 1.00 0.00 H new ATOM 393 N ALA A 24 -5.963 1.367 6.947 1.00 0.00 N ATOM 394 CA ALA A 24 -5.842 2.189 8.152 1.00 0.00 C ATOM 395 C ALA A 24 -6.880 3.328 8.233 1.00 0.00 C ATOM 396 O ALA A 24 -7.370 3.645 9.319 1.00 0.00 O ATOM 397 CB ALA A 24 -4.413 2.736 8.220 1.00 0.00 C ATOM 0 H ALA A 24 -5.121 1.367 6.371 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.053 1.556 9.014 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.301 3.352 9.112 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.707 1.906 8.262 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.212 3.339 7.335 1.00 0.00 H new ATOM 403 N ALA A 25 -7.258 3.916 7.094 1.00 0.00 N ATOM 404 CA ALA A 25 -8.308 4.931 7.010 1.00 0.00 C ATOM 405 C ALA A 25 -9.716 4.385 7.325 1.00 0.00 C ATOM 406 O ALA A 25 -10.526 5.101 7.922 1.00 0.00 O ATOM 407 CB ALA A 25 -8.257 5.581 5.618 1.00 0.00 C ATOM 0 H ALA A 25 -6.836 3.696 6.192 1.00 0.00 H new ATOM 0 HA ALA A 25 -8.115 5.678 7.780 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.035 6.340 5.542 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.282 6.045 5.469 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.417 4.820 4.855 1.00 0.00 H new ATOM 413 N VAL A 26 -10.010 3.124 6.980 1.00 0.00 N ATOM 414 CA VAL A 26 -11.316 2.481 7.280 1.00 0.00 C ATOM 415 C VAL A 26 -11.384 2.011 8.731 1.00 0.00 C ATOM 416 O VAL A 26 -12.435 2.096 9.369 1.00 0.00 O ATOM 417 CB VAL A 26 -11.725 1.348 6.302 1.00 0.00 C ATOM 418 CG1 VAL A 26 -10.984 1.428 4.970 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.551 -0.096 6.803 1.00 0.00 C ATOM 0 H VAL A 26 -9.358 2.515 6.486 1.00 0.00 H new ATOM 0 HA VAL A 26 -12.056 3.266 7.127 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.793 1.541 6.199 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.308 0.612 4.324 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.203 2.381 4.489 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.911 1.348 5.145 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -11.872 -0.791 6.027 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.502 -0.275 7.040 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.156 -0.246 7.697 1.00 0.00 H new ATOM 429 N LEU A 27 -10.248 1.555 9.261 1.00 0.00 N ATOM 430 CA LEU A 27 -10.059 1.269 10.688 1.00 0.00 C ATOM 431 C LEU A 27 -10.247 2.539 11.534 1.00 0.00 C ATOM 432 O LEU A 27 -10.851 2.490 12.603 1.00 0.00 O ATOM 433 CB LEU A 27 -8.655 0.672 10.869 1.00 0.00 C ATOM 434 CG LEU A 27 -8.566 -0.865 10.816 1.00 0.00 C ATOM 435 CD1 LEU A 27 -9.394 -1.547 9.723 1.00 0.00 C ATOM 436 CD2 LEU A 27 -7.105 -1.243 10.584 1.00 0.00 C ATOM 0 H LEU A 27 -9.416 1.370 8.701 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.807 0.555 11.032 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.005 1.081 10.096 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.260 1.007 11.828 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.975 -1.213 11.765 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.254 -2.626 9.781 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.448 -1.309 9.864 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.069 -1.191 8.745 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.012 -2.328 10.542 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.763 -0.813 9.643 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.495 -0.858 11.401 1.00 0.00 H new ATOM 448 N GLY A 28 -9.822 3.693 11.015 1.00 0.00 N ATOM 449 CA GLY A 28 -10.081 5.015 11.590 1.00 0.00 C ATOM 450 C GLY A 28 -11.556 5.353 11.794 1.00 0.00 C ATOM 451 O GLY A 28 -11.903 5.967 12.805 1.00 0.00 O ATOM 0 H GLY A 28 -9.272 3.735 10.157 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -9.572 5.082 12.552 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.637 5.770 10.941 1.00 0.00 H new