USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 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 Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 1.445 -1.950 -2.490 1.00 0.00 N ATOM 250 CA GLN A 16 0.914 -2.697 -1.346 1.00 0.00 C ATOM 251 C GLN A 16 0.846 -1.814 -0.091 1.00 0.00 C ATOM 252 O GLN A 16 -0.152 -1.829 0.627 1.00 0.00 O ATOM 253 CB GLN A 16 1.769 -3.945 -1.066 1.00 0.00 C ATOM 254 CG GLN A 16 2.200 -4.759 -2.284 1.00 0.00 C ATOM 255 CD GLN A 16 1.050 -5.079 -3.209 1.00 0.00 C ATOM 256 OE1 GLN A 16 0.051 -5.689 -2.846 1.00 0.00 O ATOM 257 NE2 GLN A 16 1.140 -4.661 -4.443 1.00 0.00 N ATOM 0 HA GLN A 16 -0.098 -3.013 -1.599 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.665 -3.632 -0.529 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.210 -4.600 -0.398 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.961 -4.206 -2.835 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.661 -5.688 -1.950 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.969 -4.153 -4.750 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.381 -4.843 -5.100 1.00 0.00 H new ATOM 266 N MET A 17 1.872 -0.987 0.143 1.00 0.00 N ATOM 267 CA MET A 17 1.930 -0.034 1.256 1.00 0.00 C ATOM 268 C MET A 17 0.812 1.011 1.185 1.00 0.00 C ATOM 269 O MET A 17 0.133 1.273 2.178 1.00 0.00 O ATOM 270 CB MET A 17 3.298 0.663 1.247 1.00 0.00 C ATOM 271 CG MET A 17 4.442 -0.319 1.492 1.00 0.00 C ATOM 272 SD MET A 17 6.090 0.437 1.474 1.00 0.00 S ATOM 273 CE MET A 17 7.098 -1.063 1.620 1.00 0.00 C ATOM 0 H MET A 17 2.702 -0.962 -0.449 1.00 0.00 H new ATOM 0 HA MET A 17 1.791 -0.590 2.183 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.446 1.160 0.288 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.315 1.438 2.013 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.288 -0.805 2.456 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.405 -1.099 0.732 1.00 0.00 H new ATOM 0 HE1 MET A 17 8.154 -0.793 1.626 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.851 -1.579 2.548 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.896 -1.721 0.774 1.00 0.00 H new ATOM 283 N ALA A 18 0.583 1.558 -0.010 1.00 0.00 N ATOM 284 CA ALA A 18 -0.504 2.501 -0.292 1.00 0.00 C ATOM 285 C ALA A 18 -1.897 1.906 0.000 1.00 0.00 C ATOM 286 O ALA A 18 -2.790 2.607 0.482 1.00 0.00 O ATOM 287 CB ALA A 18 -0.383 2.970 -1.748 1.00 0.00 C ATOM 0 H ALA A 18 1.159 1.355 -0.827 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.406 3.355 0.378 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.186 3.672 -1.972 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.579 3.461 -1.893 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.457 2.111 -2.414 1.00 0.00 H new ATOM 293 N VAL A 19 -2.068 0.601 -0.232 1.00 0.00 N ATOM 294 CA VAL A 19 -3.272 -0.154 0.145 1.00 0.00 C ATOM 295 C VAL A 19 -3.388 -0.312 1.666 1.00 0.00 C ATOM 296 O VAL A 19 -4.459 -0.033 2.206 1.00 0.00 O ATOM 297 CB VAL A 19 -3.316 -1.507 -0.596 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.394 -2.454 -0.067 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.583 -1.266 -2.087 1.00 0.00 C ATOM 0 H VAL A 19 -1.363 0.028 -0.695 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.147 0.417 -0.167 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.348 -1.979 -0.430 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.369 -3.386 -0.632 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.209 -2.664 0.986 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.373 -1.988 -0.178 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.614 -2.222 -2.610 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.538 -0.755 -2.208 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.787 -0.650 -2.504 1.00 0.00 H new ATOM 309 N LYS A 20 -2.313 -0.662 2.395 1.00 0.00 N ATOM 310 CA LYS A 20 -2.357 -0.816 3.876 1.00 0.00 C ATOM 311 C LYS A 20 -2.815 0.469 4.553 1.00 0.00 C ATOM 312 O LYS A 20 -3.608 0.463 5.495 1.00 0.00 O ATOM 313 CB LYS A 20 -0.997 -1.208 4.486 1.00 0.00 C ATOM 314 CG LYS A 20 -0.246 -2.385 3.864 1.00 0.00 C ATOM 315 CD LYS A 20 -1.109 -3.502 3.301 1.00 0.00 C ATOM 316 CE LYS A 20 -1.719 -4.268 4.467 1.00 0.00 C ATOM 317 NZ LYS A 20 -2.531 -5.427 4.012 1.00 0.00 N ATOM 0 H LYS A 20 -1.396 -0.846 1.988 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.068 -1.622 4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.346 -0.335 4.441 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.156 -1.433 5.541 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.388 -2.004 3.064 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.415 -2.809 4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.893 -3.092 2.664 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.510 -4.169 2.680 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.924 -4.619 5.125 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.345 -3.596 5.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.927 -5.919 4.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.306 -5.091 3.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.929 -6.083 3.474 1.00 0.00 H new ATOM 331 N LYS A 21 -2.318 1.576 4.009 1.00 0.00 N ATOM 332 CA LYS A 21 -2.646 2.952 4.419 1.00 0.00 C ATOM 333 C LYS A 21 -4.116 3.319 4.176 1.00 0.00 C ATOM 334 O LYS A 21 -4.691 4.057 4.976 1.00 0.00 O ATOM 335 CB LYS A 21 -1.694 3.926 3.711 1.00 0.00 C ATOM 336 CG LYS A 21 -0.263 3.802 4.265 1.00 0.00 C ATOM 337 CD LYS A 21 0.745 4.447 3.308 1.00 0.00 C ATOM 338 CE LYS A 21 2.195 4.285 3.785 1.00 0.00 C ATOM 339 NZ LYS A 21 2.482 5.082 5.007 1.00 0.00 N ATOM 0 H LYS A 21 -1.649 1.546 3.240 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.508 3.025 5.498 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.692 3.723 2.640 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.051 4.948 3.841 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.203 4.282 5.242 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.013 2.751 4.410 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.639 4.001 2.319 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.516 5.508 3.205 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.393 3.232 3.986 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.873 4.590 2.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.473 4.940 5.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.320 6.090 4.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.855 4.774 5.777 1.00 0.00 H new ATOM 353 N TYR A 22 -4.754 2.770 3.139 1.00 0.00 N ATOM 354 CA TYR A 22 -6.202 2.893 2.936 1.00 0.00 C ATOM 355 C TYR A 22 -7.009 2.018 3.908 1.00 0.00 C ATOM 356 O TYR A 22 -7.962 2.524 4.495 1.00 0.00 O ATOM 357 CB TYR A 22 -6.576 2.603 1.479 1.00 0.00 C ATOM 358 CG TYR A 22 -8.075 2.537 1.243 1.00 0.00 C ATOM 359 CD1 TYR A 22 -8.834 3.723 1.204 1.00 0.00 C ATOM 360 CD2 TYR A 22 -8.717 1.286 1.126 1.00 0.00 C ATOM 361 CE1 TYR A 22 -10.233 3.663 1.051 1.00 0.00 C ATOM 362 CE2 TYR A 22 -10.115 1.222 0.974 1.00 0.00 C ATOM 363 CZ TYR A 22 -10.878 2.410 0.940 1.00 0.00 C ATOM 364 OH TYR A 22 -12.229 2.342 0.799 1.00 0.00 O ATOM 0 H TYR A 22 -4.282 2.227 2.416 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.469 3.926 3.157 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.149 3.377 0.841 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.126 1.657 1.177 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.342 4.681 1.292 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.135 0.377 1.153 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.813 4.574 1.019 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.605 0.264 0.883 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.505 1.404 0.736 1.00 0.00 H new ATOM 374 N LEU A 23 -6.623 0.759 4.171 1.00 0.00 N ATOM 375 CA LEU A 23 -7.245 -0.037 5.241 1.00 0.00 C ATOM 376 C LEU A 23 -7.197 0.678 6.603 1.00 0.00 C ATOM 377 O LEU A 23 -8.202 0.743 7.313 1.00 0.00 O ATOM 378 CB LEU A 23 -6.639 -1.455 5.326 1.00 0.00 C ATOM 379 CG LEU A 23 -7.102 -2.487 4.276 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.600 -2.422 3.977 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.379 -2.340 2.944 1.00 0.00 C ATOM 0 H LEU A 23 -5.887 0.272 3.660 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.297 -0.146 4.976 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.555 -1.363 5.254 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.860 -1.857 6.315 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.859 -3.444 4.738 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.855 -3.175 3.231 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.162 -2.612 4.891 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.852 -1.433 3.595 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.746 -3.092 2.246 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.564 -1.346 2.537 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.308 -2.477 3.094 1.00 0.00 H new ATOM 393 N ALA A 24 -6.063 1.295 6.929 1.00 0.00 N ATOM 394 CA ALA A 24 -5.914 2.129 8.123 1.00 0.00 C ATOM 395 C ALA A 24 -6.824 3.375 8.118 1.00 0.00 C ATOM 396 O ALA A 24 -7.336 3.772 9.167 1.00 0.00 O ATOM 397 CB ALA A 24 -4.439 2.511 8.270 1.00 0.00 C ATOM 0 H ALA A 24 -5.214 1.230 6.368 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.239 1.547 8.986 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.311 3.133 9.156 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.838 1.608 8.371 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.117 3.065 7.388 1.00 0.00 H new ATOM 403 N ALA A 25 -7.076 3.969 6.948 1.00 0.00 N ATOM 404 CA ALA A 25 -8.018 5.077 6.788 1.00 0.00 C ATOM 405 C ALA A 25 -9.483 4.687 7.079 1.00 0.00 C ATOM 406 O ALA A 25 -10.223 5.499 7.643 1.00 0.00 O ATOM 407 CB ALA A 25 -7.863 5.670 5.379 1.00 0.00 C ATOM 0 H ALA A 25 -6.626 3.690 6.076 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.771 5.831 7.536 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.562 6.496 5.253 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.844 6.034 5.247 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.073 4.901 4.636 1.00 0.00 H new ATOM 413 N VAL A 26 -9.906 3.454 6.760 1.00 0.00 N ATOM 414 CA VAL A 26 -11.277 2.977 7.072 1.00 0.00 C ATOM 415 C VAL A 26 -11.427 2.666 8.556 1.00 0.00 C ATOM 416 O VAL A 26 -12.451 2.990 9.159 1.00 0.00 O ATOM 417 CB VAL A 26 -11.788 1.798 6.202 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.033 1.675 4.882 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.761 0.395 6.835 1.00 0.00 C ATOM 0 H VAL A 26 -9.324 2.764 6.286 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.923 3.814 6.807 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.831 2.086 6.070 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.430 0.835 4.313 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.154 2.593 4.307 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.974 1.509 5.082 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.144 -0.334 6.121 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.737 0.136 7.103 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.383 0.388 7.730 1.00 0.00 H new ATOM 429 N LEU A 27 -10.382 2.099 9.163 1.00 0.00 N ATOM 430 CA LEU A 27 -10.266 1.923 10.616 1.00 0.00 C ATOM 431 C LEU A 27 -10.332 3.270 11.358 1.00 0.00 C ATOM 432 O LEU A 27 -10.954 3.368 12.415 1.00 0.00 O ATOM 433 CB LEU A 27 -8.953 1.178 10.901 1.00 0.00 C ATOM 434 CG LEU A 27 -9.059 -0.359 10.965 1.00 0.00 C ATOM 435 CD1 LEU A 27 -9.919 -1.012 9.881 1.00 0.00 C ATOM 436 CD2 LEU A 27 -7.650 -0.932 10.836 1.00 0.00 C ATOM 0 H LEU A 27 -9.576 1.742 8.650 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.108 1.337 10.986 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.231 1.443 10.128 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.551 1.536 11.849 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.548 -0.580 11.914 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.923 -2.093 10.022 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.939 -0.633 9.948 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.508 -0.776 8.899 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.695 -2.020 10.878 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.217 -0.623 9.884 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.031 -0.562 11.653 1.00 0.00 H new ATOM 448 N GLY A 28 -9.784 4.331 10.765 1.00 0.00 N ATOM 449 CA GLY A 28 -9.924 5.714 11.233 1.00 0.00 C ATOM 450 C GLY A 28 -11.360 6.227 11.337 1.00 0.00 C ATOM 451 O GLY A 28 -11.621 7.085 12.182 1.00 0.00 O ATOM 0 H GLY A 28 -9.214 4.252 9.923 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -9.454 5.798 12.213 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.371 6.366 10.557 1.00 0.00 H new