USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 97 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 18 LYS NZ :NH3+ 155:sc= 1.13 (180deg=1.04) USER MOD Set 1.2: A 24 CYS SG : rot -150:sc= 0.0312 USER MOD Single : A 17 ASN : amide:sc= -1.96! C(o=-2!,f=-10!) USER MOD Single : A 22 LYS NZ :NH3+ -109:sc= 0 (180deg=-0.0825) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -151:sc= 2.34 (180deg=0.205) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.734 31.381 10.041 1.00 0.52 N ATOM 240 CA GLY A 16 -27.627 30.730 10.805 1.00 0.57 C ATOM 241 C GLY A 16 -27.392 31.510 12.100 1.00 0.50 C ATOM 242 O GLY A 16 -27.002 32.664 12.078 1.00 0.49 O ATOM 0 HA2 GLY A 16 -27.883 29.695 11.030 1.00 0.57 H new ATOM 0 HA3 GLY A 16 -26.716 30.711 10.206 1.00 0.57 H new ATOM 246 N ASN A 17 -27.638 30.896 13.228 1.00 0.50 N ATOM 247 CA ASN A 17 -27.444 31.605 14.531 1.00 0.46 C ATOM 248 C ASN A 17 -25.958 31.738 14.876 1.00 0.47 C ATOM 249 O ASN A 17 -25.175 30.829 14.677 1.00 0.57 O ATOM 250 CB ASN A 17 -28.146 30.732 15.572 1.00 0.50 C ATOM 251 CG ASN A 17 -28.617 31.612 16.729 1.00 0.49 C ATOM 252 OD1 ASN A 17 -29.766 32.000 16.776 1.00 0.50 O ATOM 253 ND2 ASN A 17 -27.775 31.950 17.666 1.00 0.77 N ATOM 0 H ASN A 17 -27.965 29.933 13.305 1.00 0.50 H new ATOM 0 HA ASN A 17 -27.847 32.617 14.494 1.00 0.46 H new ATOM 0 HB2 ASN A 17 -28.995 30.218 15.121 1.00 0.50 H new ATOM 0 HB3 ASN A 17 -27.466 29.963 15.938 1.00 0.50 H new ATOM 0 HD21 ASN A 17 -28.082 32.541 18.439 1.00 0.77 H new ATOM 0 HD22 ASN A 17 -26.809 31.624 17.626 1.00 0.77 H new ATOM 260 N LYS A 18 -25.577 32.864 15.417 1.00 0.50 N ATOM 261 CA LYS A 18 -24.153 33.075 15.814 1.00 0.56 C ATOM 262 C LYS A 18 -23.970 32.622 17.273 1.00 0.49 C ATOM 263 O LYS A 18 -24.907 32.132 17.880 1.00 0.49 O ATOM 264 CB LYS A 18 -23.938 34.590 15.672 1.00 0.76 C ATOM 265 CG LYS A 18 -23.341 34.906 14.296 1.00 1.00 C ATOM 266 CD LYS A 18 -24.342 34.550 13.189 1.00 0.98 C ATOM 267 CE LYS A 18 -25.544 35.498 13.255 1.00 1.01 C ATOM 268 NZ LYS A 18 -26.385 35.138 12.076 1.00 0.96 N ATOM 0 H LYS A 18 -26.196 33.653 15.603 1.00 0.50 H new ATOM 0 HA LYS A 18 -23.442 32.512 15.210 1.00 0.56 H new ATOM 0 HB2 LYS A 18 -24.886 35.114 15.796 1.00 0.76 H new ATOM 0 HB3 LYS A 18 -23.272 34.947 16.458 1.00 0.76 H new ATOM 0 HG2 LYS A 18 -23.084 35.964 14.237 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -22.417 34.345 14.155 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -23.861 34.624 12.213 1.00 0.98 H new ATOM 0 HD3 LYS A 18 -24.674 33.518 13.304 1.00 0.98 H new ATOM 0 HE2 LYS A 18 -26.096 35.372 14.187 1.00 1.01 H new ATOM 0 HE3 LYS A 18 -25.228 36.540 13.211 1.00 1.01 H new ATOM 0 HZ1 LYS A 18 -27.373 35.405 12.260 1.00 0.96 H new ATOM 0 HZ2 LYS A 18 -26.040 35.645 11.236 1.00 0.96 H new ATOM 0 HZ3 LYS A 18 -26.328 34.113 11.909 1.00 0.96 H new ATOM 282 N PRO A 19 -22.777 32.799 17.799 1.00 0.57 N ATOM 283 CA PRO A 19 -22.578 32.376 19.217 1.00 0.68 C ATOM 284 C PRO A 19 -23.510 33.140 20.198 1.00 0.77 C ATOM 285 O PRO A 19 -23.742 32.668 21.295 1.00 0.96 O ATOM 286 CB PRO A 19 -21.085 32.610 19.474 1.00 0.79 C ATOM 287 CG PRO A 19 -20.666 33.610 18.458 1.00 0.75 C ATOM 288 CD PRO A 19 -21.527 33.362 17.251 1.00 0.66 C ATOM 0 HA PRO A 19 -22.849 31.334 19.386 1.00 0.68 H new ATOM 0 HB2 PRO A 19 -20.913 32.980 20.485 1.00 0.79 H new ATOM 0 HB3 PRO A 19 -20.518 31.684 19.372 1.00 0.79 H new ATOM 0 HG2 PRO A 19 -20.801 34.625 18.831 1.00 0.75 H new ATOM 0 HG3 PRO A 19 -19.610 33.498 18.213 1.00 0.75 H new ATOM 0 HD2 PRO A 19 -21.715 34.284 16.701 1.00 0.66 H new ATOM 0 HD3 PRO A 19 -21.050 32.669 16.558 1.00 0.66 H new ATOM 296 N PRO A 20 -24.061 34.263 19.760 1.00 0.71 N ATOM 297 CA PRO A 20 -25.020 34.989 20.650 1.00 0.84 C ATOM 298 C PRO A 20 -26.324 35.286 19.890 1.00 0.69 C ATOM 299 O PRO A 20 -26.448 34.996 18.714 1.00 0.53 O ATOM 300 CB PRO A 20 -24.306 36.290 21.001 1.00 1.07 C ATOM 301 CG PRO A 20 -23.372 36.512 19.873 1.00 1.01 C ATOM 302 CD PRO A 20 -22.939 35.153 19.415 1.00 0.84 C ATOM 0 HA PRO A 20 -25.289 34.411 21.534 1.00 0.84 H new ATOM 0 HB2 PRO A 20 -25.011 37.115 21.102 1.00 1.07 H new ATOM 0 HB3 PRO A 20 -23.773 36.208 21.948 1.00 1.07 H new ATOM 0 HG2 PRO A 20 -23.860 37.058 19.065 1.00 1.01 H new ATOM 0 HG3 PRO A 20 -22.515 37.108 20.188 1.00 1.01 H new ATOM 0 HD2 PRO A 20 -22.741 35.142 18.343 1.00 0.84 H new ATOM 0 HD3 PRO A 20 -22.020 34.842 19.913 1.00 0.84 H new ATOM 325 N LYS A 22 -29.913 34.183 20.086 1.00 0.53 N ATOM 326 CA LYS A 22 -30.599 32.961 19.547 1.00 0.52 C ATOM 327 C LYS A 22 -31.853 33.371 18.755 1.00 0.45 C ATOM 328 O LYS A 22 -32.971 33.248 19.220 1.00 0.59 O ATOM 329 CB LYS A 22 -30.963 32.049 20.750 1.00 0.82 C ATOM 330 CG LYS A 22 -31.264 32.836 22.043 1.00 0.97 C ATOM 331 CD LYS A 22 -32.465 33.765 21.839 1.00 1.04 C ATOM 332 CE LYS A 22 -32.867 34.394 23.180 1.00 1.55 C ATOM 333 NZ LYS A 22 -33.713 33.365 23.858 1.00 2.07 N ATOM 0 HA LYS A 22 -29.946 32.417 18.864 1.00 0.52 H new ATOM 0 HB2 LYS A 22 -31.832 31.445 20.490 1.00 0.82 H new ATOM 0 HB3 LYS A 22 -30.140 31.359 20.936 1.00 0.82 H new ATOM 0 HG2 LYS A 22 -31.468 32.142 22.859 1.00 0.97 H new ATOM 0 HG3 LYS A 22 -30.390 33.420 22.332 1.00 0.97 H new ATOM 0 HD2 LYS A 22 -32.215 34.546 21.121 1.00 1.04 H new ATOM 0 HD3 LYS A 22 -33.303 33.206 21.423 1.00 1.04 H new ATOM 0 HE2 LYS A 22 -31.990 34.639 23.779 1.00 1.55 H new ATOM 0 HE3 LYS A 22 -33.420 35.321 23.030 1.00 1.55 H new ATOM 0 HZ1 LYS A 22 -34.703 33.682 23.869 1.00 2.07 H new ATOM 0 HZ2 LYS A 22 -33.644 32.464 23.343 1.00 2.07 H new ATOM 0 HZ3 LYS A 22 -33.381 33.232 24.835 1.00 2.07 H new ATOM 347 N THR A 23 -31.664 33.875 17.560 1.00 0.33 N ATOM 348 CA THR A 23 -32.831 34.318 16.731 1.00 0.41 C ATOM 349 C THR A 23 -32.862 33.596 15.374 1.00 0.37 C ATOM 350 O THR A 23 -33.906 33.157 14.929 1.00 0.44 O ATOM 351 CB THR A 23 -32.621 35.823 16.526 1.00 0.50 C ATOM 352 OG1 THR A 23 -32.521 36.468 17.790 1.00 0.82 O ATOM 353 CG2 THR A 23 -33.804 36.409 15.754 1.00 0.64 C ATOM 0 H THR A 23 -30.752 33.999 17.121 1.00 0.33 H new ATOM 0 HA THR A 23 -33.778 34.089 17.221 1.00 0.41 H new ATOM 0 HB THR A 23 -31.703 35.981 15.960 1.00 0.50 H new ATOM 0 HG1 THR A 23 -32.385 37.429 17.657 1.00 0.82 H new ATOM 0 HG21 THR A 23 -33.651 37.479 15.610 1.00 0.64 H new ATOM 0 HG22 THR A 23 -33.883 35.920 14.783 1.00 0.64 H new ATOM 0 HG23 THR A 23 -34.723 36.246 16.318 1.00 0.64 H new ATOM 361 N CYS A 24 -31.735 33.491 14.707 1.00 0.31 N ATOM 362 CA CYS A 24 -31.701 32.819 13.365 1.00 0.32 C ATOM 363 C CYS A 24 -32.201 31.370 13.450 1.00 0.32 C ATOM 364 O CYS A 24 -33.132 30.988 12.764 1.00 0.35 O ATOM 365 CB CYS A 24 -30.232 32.849 12.945 1.00 0.35 C ATOM 366 SG CYS A 24 -29.761 34.542 12.509 1.00 0.52 S ATOM 0 H CYS A 24 -30.835 33.842 15.034 1.00 0.31 H new ATOM 0 HA CYS A 24 -32.351 33.324 12.650 1.00 0.32 H new ATOM 0 HB2 CYS A 24 -29.603 32.483 13.757 1.00 0.35 H new ATOM 0 HB3 CYS A 24 -30.072 32.186 12.095 1.00 0.35 H new ATOM 0 HG CYS A 24 -28.826 34.513 11.606 1.00 0.52 H new ATOM 372 N LEU A 25 -31.592 30.562 14.279 1.00 0.33 N ATOM 373 CA LEU A 25 -32.040 29.141 14.397 1.00 0.35 C ATOM 374 C LEU A 25 -33.148 29.030 15.447 1.00 0.34 C ATOM 375 O LEU A 25 -34.317 29.084 15.126 1.00 0.35 O ATOM 376 CB LEU A 25 -30.799 28.351 14.836 1.00 0.39 C ATOM 377 CG LEU A 25 -29.958 27.975 13.614 1.00 0.43 C ATOM 378 CD1 LEU A 25 -28.577 27.503 14.070 1.00 0.52 C ATOM 379 CD2 LEU A 25 -30.648 26.844 12.847 1.00 0.45 C ATOM 0 H LEU A 25 -30.808 30.822 14.877 1.00 0.33 H new ATOM 0 HA LEU A 25 -32.443 28.759 13.459 1.00 0.35 H new ATOM 0 HB2 LEU A 25 -30.204 28.948 15.528 1.00 0.39 H new ATOM 0 HB3 LEU A 25 -31.101 27.451 15.371 1.00 0.39 H new ATOM 0 HG LEU A 25 -29.853 28.846 12.967 1.00 0.43 H new ATOM 0 HD11 LEU A 25 -27.978 27.235 13.199 1.00 0.52 H new ATOM 0 HD12 LEU A 25 -28.082 28.304 14.619 1.00 0.52 H new ATOM 0 HD13 LEU A 25 -28.685 26.633 14.717 1.00 0.52 H new ATOM 0 HD21 LEU A 25 -30.049 26.576 11.977 1.00 0.45 H new ATOM 0 HD22 LEU A 25 -30.753 25.975 13.497 1.00 0.45 H new ATOM 0 HD23 LEU A 25 -31.634 27.174 12.521 1.00 0.45 H new ATOM 391 N LYS A 26 -32.762 28.887 16.698 1.00 0.39 N ATOM 392 CA LYS A 26 -33.731 28.771 17.846 1.00 0.43 C ATOM 393 C LYS A 26 -35.010 27.976 17.492 1.00 0.42 C ATOM 394 O LYS A 26 -36.057 28.196 18.075 1.00 0.50 O ATOM 395 CB LYS A 26 -34.073 30.220 18.223 1.00 0.47 C ATOM 396 CG LYS A 26 -34.833 30.892 17.076 1.00 0.48 C ATOM 397 CD LYS A 26 -35.604 32.107 17.599 1.00 0.47 C ATOM 398 CE LYS A 26 -36.850 32.345 16.734 1.00 0.52 C ATOM 399 NZ LYS A 26 -36.364 32.400 15.319 1.00 0.44 N ATOM 0 H LYS A 26 -31.783 28.844 16.980 1.00 0.39 H new ATOM 0 HA LYS A 26 -33.283 28.212 18.668 1.00 0.43 H new ATOM 0 HB2 LYS A 26 -34.678 30.236 19.130 1.00 0.47 H new ATOM 0 HB3 LYS A 26 -33.159 30.774 18.439 1.00 0.47 H new ATOM 0 HG2 LYS A 26 -34.135 31.201 16.298 1.00 0.48 H new ATOM 0 HG3 LYS A 26 -35.523 30.182 16.621 1.00 0.48 H new ATOM 0 HD2 LYS A 26 -35.896 31.945 18.637 1.00 0.47 H new ATOM 0 HD3 LYS A 26 -34.965 32.990 17.582 1.00 0.47 H new ATOM 0 HE2 LYS A 26 -37.576 31.543 16.866 1.00 0.52 H new ATOM 0 HE3 LYS A 26 -37.347 33.274 17.013 1.00 0.52 H new ATOM 0 HZ1 LYS A 26 -36.992 33.012 14.760 1.00 0.44 H new ATOM 0 HZ2 LYS A 26 -35.398 32.785 15.298 1.00 0.44 H new ATOM 0 HZ3 LYS A 26 -36.364 31.442 14.915 1.00 0.44 H new ATOM 413 N GLU A 27 -34.936 27.061 16.553 1.00 0.38 N ATOM 414 CA GLU A 27 -36.143 26.265 16.165 1.00 0.41 C ATOM 415 C GLU A 27 -35.723 24.865 15.699 1.00 0.44 C ATOM 416 O GLU A 27 -36.061 23.869 16.307 1.00 0.53 O ATOM 417 CB GLU A 27 -36.767 27.039 14.995 1.00 0.40 C ATOM 418 CG GLU A 27 -37.599 28.217 15.516 1.00 0.41 C ATOM 419 CD GLU A 27 -37.809 29.231 14.389 1.00 0.40 C ATOM 420 OE1 GLU A 27 -36.921 30.044 14.178 1.00 0.39 O ATOM 421 OE2 GLU A 27 -38.847 29.178 13.755 1.00 0.56 O ATOM 0 H GLU A 27 -34.087 26.831 16.037 1.00 0.38 H new ATOM 0 HA GLU A 27 -36.837 26.138 16.996 1.00 0.41 H new ATOM 0 HB2 GLU A 27 -35.982 27.405 14.333 1.00 0.40 H new ATOM 0 HB3 GLU A 27 -37.397 26.373 14.405 1.00 0.40 H new ATOM 0 HG2 GLU A 27 -38.562 27.862 15.884 1.00 0.41 H new ATOM 0 HG3 GLU A 27 -37.092 28.691 16.356 1.00 0.41 H new ATOM 428 N GLU A 28 -34.988 24.794 14.616 1.00 0.42 N ATOM 429 CA GLU A 28 -34.536 23.471 14.083 1.00 0.46 C ATOM 430 C GLU A 28 -33.111 23.161 14.565 1.00 0.42 C ATOM 431 O GLU A 28 -32.778 22.021 14.827 1.00 0.49 O ATOM 432 CB GLU A 28 -34.558 23.612 12.551 1.00 0.49 C ATOM 433 CG GLU A 28 -35.792 24.414 12.101 1.00 0.50 C ATOM 434 CD GLU A 28 -35.355 25.801 11.618 1.00 0.49 C ATOM 435 OE1 GLU A 28 -34.876 26.575 12.435 1.00 0.41 O ATOM 436 OE2 GLU A 28 -35.507 26.069 10.438 1.00 0.69 O ATOM 0 H GLU A 28 -34.680 25.602 14.075 1.00 0.42 H new ATOM 0 HA GLU A 28 -35.178 22.659 14.425 1.00 0.46 H new ATOM 0 HB2 GLU A 28 -33.650 24.111 12.213 1.00 0.49 H new ATOM 0 HB3 GLU A 28 -34.570 22.625 12.089 1.00 0.49 H new ATOM 0 HG2 GLU A 28 -36.310 23.885 11.301 1.00 0.50 H new ATOM 0 HG3 GLU A 28 -36.497 24.511 12.927 1.00 0.50 H new