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=-0.018) 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 1.202 -2.075 -2.880 1.00 0.00 N ATOM 250 CA GLN A 16 0.616 -2.775 -1.730 1.00 0.00 C ATOM 251 C GLN A 16 0.603 -1.877 -0.483 1.00 0.00 C ATOM 252 O GLN A 16 -0.394 -1.844 0.236 1.00 0.00 O ATOM 253 CB GLN A 16 1.395 -4.072 -1.438 1.00 0.00 C ATOM 254 CG GLN A 16 1.489 -5.027 -2.639 1.00 0.00 C ATOM 255 CD GLN A 16 2.384 -6.233 -2.380 1.00 0.00 C ATOM 256 OE1 GLN A 16 2.381 -6.847 -1.320 1.00 0.00 O ATOM 257 NE2 GLN A 16 3.176 -6.628 -3.353 1.00 0.00 N ATOM 0 HA GLN A 16 -0.414 -3.027 -1.980 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.403 -3.813 -1.112 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.916 -4.593 -0.609 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.489 -5.374 -2.898 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.869 -4.479 -3.501 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.186 -6.123 -4.239 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.780 -7.439 -3.221 1.00 0.00 H new ATOM 266 N MET A 17 1.663 -1.092 -0.250 1.00 0.00 N ATOM 267 CA MET A 17 1.753 -0.150 0.872 1.00 0.00 C ATOM 268 C MET A 17 0.668 0.928 0.811 1.00 0.00 C ATOM 269 O MET A 17 -0.004 1.200 1.806 1.00 0.00 O ATOM 270 CB MET A 17 3.135 0.517 0.876 1.00 0.00 C ATOM 271 CG MET A 17 4.264 -0.472 1.153 1.00 0.00 C ATOM 272 SD MET A 17 5.915 0.279 1.133 1.00 0.00 S ATOM 273 CE MET A 17 6.926 -1.222 1.246 1.00 0.00 C ATOM 0 H MET A 17 2.493 -1.094 -0.843 1.00 0.00 H new ATOM 0 HA MET A 17 1.604 -0.719 1.790 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.306 0.997 -0.088 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.153 1.303 1.631 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.098 -0.936 2.125 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.228 -1.268 0.409 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.982 -0.950 1.247 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.687 -1.753 2.168 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.718 -1.866 0.392 1.00 0.00 H new ATOM 283 N ALA A 18 0.460 1.495 -0.377 1.00 0.00 N ATOM 284 CA ALA A 18 -0.597 2.473 -0.655 1.00 0.00 C ATOM 285 C ALA A 18 -2.010 1.928 -0.358 1.00 0.00 C ATOM 286 O ALA A 18 -2.885 2.670 0.098 1.00 0.00 O ATOM 287 CB ALA A 18 -0.462 2.941 -2.108 1.00 0.00 C ATOM 0 H ALA A 18 1.034 1.284 -1.193 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.470 3.322 0.017 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.242 3.669 -2.330 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.516 3.401 -2.253 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.563 2.086 -2.777 1.00 0.00 H new ATOM 293 N VAL A 19 -2.221 0.623 -0.556 1.00 0.00 N ATOM 294 CA VAL A 19 -3.449 -0.088 -0.166 1.00 0.00 C ATOM 295 C VAL A 19 -3.537 -0.270 1.355 1.00 0.00 C ATOM 296 O VAL A 19 -4.582 0.040 1.927 1.00 0.00 O ATOM 297 CB VAL A 19 -3.559 -1.428 -0.922 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.683 -2.327 -0.403 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.811 -1.163 -2.411 1.00 0.00 C ATOM 0 H VAL A 19 -1.531 0.017 -1.000 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.305 0.523 -0.452 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.614 -1.946 -0.760 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.704 -3.252 -0.979 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.509 -2.557 0.648 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.638 -1.813 -0.508 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.888 -2.112 -2.942 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.740 -0.605 -2.529 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.985 -0.583 -2.822 1.00 0.00 H new ATOM 309 N LYS A 20 -2.460 -0.685 2.046 1.00 0.00 N ATOM 310 CA LYS A 20 -2.471 -0.884 3.521 1.00 0.00 C ATOM 311 C LYS A 20 -2.858 0.397 4.248 1.00 0.00 C ATOM 312 O LYS A 20 -3.617 0.385 5.216 1.00 0.00 O ATOM 313 CB LYS A 20 -1.113 -1.348 4.084 1.00 0.00 C ATOM 314 CG LYS A 20 -0.428 -2.548 3.428 1.00 0.00 C ATOM 315 CD LYS A 20 -1.352 -3.599 2.832 1.00 0.00 C ATOM 316 CE LYS A 20 -1.992 -4.378 3.972 1.00 0.00 C ATOM 317 NZ LYS A 20 -2.862 -5.477 3.479 1.00 0.00 N ATOM 0 H LYS A 20 -1.562 -0.892 1.610 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.209 -1.668 3.694 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.426 -0.504 4.032 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.253 -1.581 5.140 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.228 -2.180 2.639 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.207 -3.030 4.172 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.119 -3.126 2.219 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.792 -4.271 2.181 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.212 -4.793 4.610 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.581 -3.699 4.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.277 -5.981 4.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.623 -5.080 2.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.296 -6.140 2.912 1.00 0.00 H new ATOM 331 N LYS A 21 -2.346 1.504 3.718 1.00 0.00 N ATOM 332 CA LYS A 21 -2.620 2.877 4.177 1.00 0.00 C ATOM 333 C LYS A 21 -4.095 3.277 4.040 1.00 0.00 C ATOM 334 O LYS A 21 -4.601 3.994 4.902 1.00 0.00 O ATOM 335 CB LYS A 21 -1.703 3.851 3.427 1.00 0.00 C ATOM 336 CG LYS A 21 -0.247 3.715 3.902 1.00 0.00 C ATOM 337 CD LYS A 21 0.704 4.379 2.905 1.00 0.00 C ATOM 338 CE LYS A 21 2.153 4.258 3.387 1.00 0.00 C ATOM 339 NZ LYS A 21 3.096 4.924 2.451 1.00 0.00 N ATOM 0 H LYS A 21 -1.703 1.477 2.926 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.407 2.920 5.245 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.759 3.657 2.356 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.046 4.873 3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.134 4.175 4.884 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.009 2.661 4.012 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.599 3.911 1.926 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.440 5.430 2.786 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.246 4.703 4.377 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.418 3.205 3.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.068 4.823 2.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.024 4.482 1.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.857 5.934 2.378 1.00 0.00 H new ATOM 353 N TYR A 22 -4.808 2.786 3.023 1.00 0.00 N ATOM 354 CA TYR A 22 -6.259 2.970 2.900 1.00 0.00 C ATOM 355 C TYR A 22 -7.049 2.094 3.884 1.00 0.00 C ATOM 356 O TYR A 22 -7.952 2.612 4.538 1.00 0.00 O ATOM 357 CB TYR A 22 -6.710 2.740 1.454 1.00 0.00 C ATOM 358 CG TYR A 22 -8.219 2.682 1.284 1.00 0.00 C ATOM 359 CD1 TYR A 22 -8.974 3.871 1.279 1.00 0.00 C ATOM 360 CD2 TYR A 22 -8.869 1.435 1.185 1.00 0.00 C ATOM 361 CE1 TYR A 22 -10.378 3.814 1.178 1.00 0.00 C ATOM 362 CE2 TYR A 22 -10.273 1.374 1.088 1.00 0.00 C ATOM 363 CZ TYR A 22 -11.030 2.566 1.087 1.00 0.00 C ATOM 364 OH TYR A 22 -12.388 2.517 0.996 1.00 0.00 O ATOM 0 H TYR A 22 -4.396 2.249 2.260 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.479 4.003 3.168 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.314 3.540 0.828 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.277 1.808 1.092 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.476 4.827 1.353 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.289 0.524 1.184 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.956 4.726 1.170 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.769 0.418 1.015 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.679 1.583 0.940 1.00 0.00 H new ATOM 374 N LEU A 23 -6.696 0.814 4.079 1.00 0.00 N ATOM 375 CA LEU A 23 -7.288 -0.002 5.151 1.00 0.00 C ATOM 376 C LEU A 23 -7.120 0.653 6.532 1.00 0.00 C ATOM 377 O LEU A 23 -8.078 0.762 7.300 1.00 0.00 O ATOM 378 CB LEU A 23 -6.726 -1.441 5.141 1.00 0.00 C ATOM 379 CG LEU A 23 -7.263 -2.404 4.061 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.770 -2.287 3.839 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.594 -2.201 2.708 1.00 0.00 C ATOM 0 H LEU A 23 -6.006 0.323 3.511 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.358 -0.062 4.952 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.643 -1.379 5.030 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.921 -1.886 6.117 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.027 -3.392 4.457 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.080 -2.992 3.067 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.293 -2.513 4.768 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.014 -1.273 3.523 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.010 -2.905 1.987 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.771 -1.182 2.364 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.522 -2.371 2.803 1.00 0.00 H new ATOM 393 N ALA A 24 -5.926 1.169 6.813 1.00 0.00 N ATOM 394 CA ALA A 24 -5.634 1.932 8.024 1.00 0.00 C ATOM 395 C ALA A 24 -6.442 3.238 8.135 1.00 0.00 C ATOM 396 O ALA A 24 -6.832 3.628 9.237 1.00 0.00 O ATOM 397 CB ALA A 24 -4.127 2.203 8.081 1.00 0.00 C ATOM 0 H ALA A 24 -5.121 1.067 6.195 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.942 1.333 8.881 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.893 2.772 8.981 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.588 1.256 8.101 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.826 2.774 7.202 1.00 0.00 H new ATOM 403 N ALA A 25 -6.742 3.898 7.013 1.00 0.00 N ATOM 404 CA ALA A 25 -7.591 5.086 6.978 1.00 0.00 C ATOM 405 C ALA A 25 -9.047 4.812 7.409 1.00 0.00 C ATOM 406 O ALA A 25 -9.642 5.652 8.088 1.00 0.00 O ATOM 407 CB ALA A 25 -7.527 5.717 5.579 1.00 0.00 C ATOM 0 H ALA A 25 -6.397 3.617 6.095 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.202 5.789 7.714 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.160 6.604 5.551 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.498 5.998 5.353 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.877 4.997 4.839 1.00 0.00 H new ATOM 413 N VAL A 26 -9.613 3.641 7.080 1.00 0.00 N ATOM 414 CA VAL A 26 -10.987 3.277 7.510 1.00 0.00 C ATOM 415 C VAL A 26 -11.011 2.885 8.983 1.00 0.00 C ATOM 416 O VAL A 26 -11.911 3.284 9.723 1.00 0.00 O ATOM 417 CB VAL A 26 -11.693 2.209 6.633 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.082 2.096 5.238 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.745 0.775 7.185 1.00 0.00 C ATOM 0 H VAL A 26 -9.148 2.927 6.519 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.575 4.183 7.366 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.709 2.603 6.620 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.614 1.335 4.668 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.163 3.055 4.726 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.032 1.818 5.322 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.264 0.131 6.476 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.730 0.406 7.335 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.277 0.770 8.136 1.00 0.00 H new ATOM 429 N LEU A 27 -9.975 2.170 9.431 1.00 0.00 N ATOM 430 CA LEU A 27 -9.734 1.881 10.847 1.00 0.00 C ATOM 431 C LEU A 27 -9.584 3.173 11.667 1.00 0.00 C ATOM 432 O LEU A 27 -10.076 3.253 12.791 1.00 0.00 O ATOM 433 CB LEU A 27 -8.482 0.996 10.946 1.00 0.00 C ATOM 434 CG LEU A 27 -8.732 -0.524 10.925 1.00 0.00 C ATOM 435 CD1 LEU A 27 -9.747 -1.018 9.891 1.00 0.00 C ATOM 436 CD2 LEU A 27 -7.402 -1.212 10.620 1.00 0.00 C ATOM 0 H LEU A 27 -9.270 1.770 8.811 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.589 1.353 11.269 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.816 1.247 10.120 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.955 1.246 11.867 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.151 -0.766 11.902 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.844 -2.101 9.965 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.715 -0.553 10.080 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.406 -0.752 8.890 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.548 -2.292 10.599 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.033 -0.876 9.651 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.676 -0.959 11.393 1.00 0.00 H new ATOM 448 N GLY A 28 -8.989 4.213 11.081 1.00 0.00 N ATOM 449 CA GLY A 28 -8.880 5.555 11.658 1.00 0.00 C ATOM 450 C GLY A 28 -10.213 6.269 11.894 1.00 0.00 C ATOM 451 O GLY A 28 -10.306 7.049 12.845 1.00 0.00 O ATOM 0 H GLY A 28 -8.555 4.143 10.161 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.350 5.484 12.608 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.268 6.169 10.997 1.00 0.00 H new