USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 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 Single : A 17 ASN : amide:sc= -2.34! C(o=-2.3!,f=-12!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 176:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 148:sc= 1.1 (180deg=-0.974) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.789 31.166 10.466 1.00 0.33 N ATOM 240 CA GLY A 16 -27.498 30.789 11.124 1.00 0.31 C ATOM 241 C GLY A 16 -27.430 31.385 12.534 1.00 0.24 C ATOM 242 O GLY A 16 -27.085 32.537 12.713 1.00 0.29 O ATOM 0 HA2 GLY A 16 -27.411 29.704 11.175 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -26.659 31.149 10.528 1.00 0.31 H new ATOM 246 N ASN A 17 -27.755 30.606 13.537 1.00 0.20 N ATOM 247 CA ASN A 17 -27.711 31.122 14.944 1.00 0.17 C ATOM 248 C ASN A 17 -26.267 31.437 15.360 1.00 0.20 C ATOM 249 O ASN A 17 -25.471 30.547 15.597 1.00 0.26 O ATOM 250 CB ASN A 17 -28.282 29.991 15.810 1.00 0.20 C ATOM 251 CG ASN A 17 -29.717 30.323 16.228 1.00 0.20 C ATOM 252 OD1 ASN A 17 -30.273 31.319 15.813 1.00 0.26 O ATOM 253 ND2 ASN A 17 -30.349 29.521 17.034 1.00 0.29 N ATOM 0 H ASN A 17 -28.049 29.634 13.443 1.00 0.20 H new ATOM 0 HA ASN A 17 -28.279 32.046 15.053 1.00 0.17 H new ATOM 0 HB2 ASN A 17 -28.264 29.053 15.255 1.00 0.20 H new ATOM 0 HB3 ASN A 17 -27.661 29.850 16.694 1.00 0.20 H new ATOM 0 HD21 ASN A 17 -31.307 29.730 17.314 1.00 0.29 H new ATOM 0 HD22 ASN A 17 -29.886 28.683 17.386 1.00 0.29 H new ATOM 260 N LYS A 18 -25.930 32.698 15.455 1.00 0.24 N ATOM 261 CA LYS A 18 -24.541 33.080 15.865 1.00 0.32 C ATOM 262 C LYS A 18 -24.322 32.757 17.352 1.00 0.34 C ATOM 263 O LYS A 18 -25.249 32.377 18.045 1.00 0.33 O ATOM 264 CB LYS A 18 -24.458 34.594 15.622 1.00 0.40 C ATOM 265 CG LYS A 18 -24.145 34.867 14.146 1.00 0.49 C ATOM 266 CD LYS A 18 -22.785 35.563 14.027 1.00 0.59 C ATOM 267 CE LYS A 18 -22.960 37.072 14.223 1.00 0.71 C ATOM 268 NZ LYS A 18 -21.818 37.694 13.495 1.00 0.81 N ATOM 0 H LYS A 18 -26.556 33.481 15.267 1.00 0.24 H new ATOM 0 HA LYS A 18 -23.779 32.537 15.307 1.00 0.32 H new ATOM 0 HB2 LYS A 18 -25.400 35.068 15.897 1.00 0.40 H new ATOM 0 HB3 LYS A 18 -23.685 35.031 16.254 1.00 0.40 H new ATOM 0 HG2 LYS A 18 -24.136 33.931 13.587 1.00 0.49 H new ATOM 0 HG3 LYS A 18 -24.924 35.492 13.709 1.00 0.49 H new ATOM 0 HD2 LYS A 18 -22.096 35.167 14.773 1.00 0.59 H new ATOM 0 HD3 LYS A 18 -22.347 35.362 13.050 1.00 0.59 H new ATOM 0 HE2 LYS A 18 -23.915 37.413 13.823 1.00 0.71 H new ATOM 0 HE3 LYS A 18 -22.944 37.336 15.280 1.00 0.71 H new ATOM 0 HZ1 LYS A 18 -21.871 38.729 13.585 1.00 0.81 H new ATOM 0 HZ2 LYS A 18 -20.922 37.357 13.902 1.00 0.81 H new ATOM 0 HZ3 LYS A 18 -21.863 37.431 12.490 1.00 0.81 H new ATOM 282 N PRO A 19 -23.095 32.920 17.797 1.00 0.43 N ATOM 283 CA PRO A 19 -22.813 32.628 19.232 1.00 0.48 C ATOM 284 C PRO A 19 -23.635 33.524 20.196 1.00 0.47 C ATOM 285 O PRO A 19 -23.872 33.131 21.321 1.00 0.51 O ATOM 286 CB PRO A 19 -21.298 32.814 19.363 1.00 0.58 C ATOM 287 CG PRO A 19 -20.906 33.693 18.229 1.00 0.59 C ATOM 288 CD PRO A 19 -21.879 33.409 17.118 1.00 0.51 C ATOM 0 HA PRO A 19 -23.117 31.621 19.519 1.00 0.48 H new ATOM 0 HB2 PRO A 19 -21.040 33.269 20.319 1.00 0.58 H new ATOM 0 HB3 PRO A 19 -20.779 31.856 19.315 1.00 0.58 H new ATOM 0 HG2 PRO A 19 -20.944 34.743 18.520 1.00 0.59 H new ATOM 0 HG3 PRO A 19 -19.884 33.487 17.913 1.00 0.59 H new ATOM 0 HD2 PRO A 19 -22.086 34.306 16.534 1.00 0.51 H new ATOM 0 HD3 PRO A 19 -21.484 32.663 16.428 1.00 0.51 H new ATOM 296 N PRO A 20 -24.092 34.669 19.718 1.00 0.44 N ATOM 297 CA PRO A 20 -24.942 35.521 20.605 1.00 0.46 C ATOM 298 C PRO A 20 -26.325 35.709 19.970 1.00 0.40 C ATOM 299 O PRO A 20 -26.470 35.677 18.762 1.00 0.36 O ATOM 300 CB PRO A 20 -24.207 36.853 20.680 1.00 0.55 C ATOM 301 CG PRO A 20 -23.413 36.900 19.433 1.00 0.55 C ATOM 302 CD PRO A 20 -23.010 35.484 19.145 1.00 0.51 C ATOM 0 HA PRO A 20 -25.095 35.082 21.591 1.00 0.46 H new ATOM 0 HB2 PRO A 20 -24.903 37.689 20.740 1.00 0.55 H new ATOM 0 HB3 PRO A 20 -23.568 36.906 21.561 1.00 0.55 H new ATOM 0 HG2 PRO A 20 -24.000 37.313 18.612 1.00 0.55 H new ATOM 0 HG3 PRO A 20 -22.537 37.538 19.552 1.00 0.55 H new ATOM 0 HD2 PRO A 20 -22.907 35.311 18.074 1.00 0.51 H new ATOM 0 HD3 PRO A 20 -22.049 35.244 19.600 1.00 0.51 H new ATOM 325 N LYS A 22 -29.285 33.779 19.748 1.00 0.35 N ATOM 326 CA LYS A 22 -29.641 32.638 18.844 1.00 0.33 C ATOM 327 C LYS A 22 -31.076 32.803 18.312 1.00 0.32 C ATOM 328 O LYS A 22 -31.980 32.078 18.683 1.00 0.41 O ATOM 329 CB LYS A 22 -29.515 31.382 19.714 1.00 0.42 C ATOM 330 CG LYS A 22 -28.043 30.966 19.805 1.00 0.48 C ATOM 331 CD LYS A 22 -27.645 30.794 21.275 1.00 0.59 C ATOM 332 CE LYS A 22 -27.116 29.373 21.502 1.00 0.59 C ATOM 333 NZ LYS A 22 -28.315 28.559 21.860 1.00 0.57 N ATOM 0 HA LYS A 22 -28.992 32.586 17.970 1.00 0.33 H new ATOM 0 HB2 LYS A 22 -29.911 31.576 20.711 1.00 0.42 H new ATOM 0 HB3 LYS A 22 -30.107 30.572 19.289 1.00 0.42 H new ATOM 0 HG2 LYS A 22 -27.885 30.033 19.264 1.00 0.48 H new ATOM 0 HG3 LYS A 22 -27.412 31.719 19.333 1.00 0.48 H new ATOM 0 HD2 LYS A 22 -26.882 31.524 21.543 1.00 0.59 H new ATOM 0 HD3 LYS A 22 -28.504 30.980 21.919 1.00 0.59 H new ATOM 0 HE2 LYS A 22 -26.631 28.986 20.606 1.00 0.59 H new ATOM 0 HE3 LYS A 22 -26.374 29.352 22.300 1.00 0.59 H new ATOM 0 HZ1 LYS A 22 -28.028 27.574 22.029 1.00 0.57 H new ATOM 0 HZ2 LYS A 22 -28.752 28.945 22.721 1.00 0.57 H new ATOM 0 HZ3 LYS A 22 -29.001 28.590 21.079 1.00 0.57 H new ATOM 347 N THR A 23 -31.277 33.760 17.444 1.00 0.27 N ATOM 348 CA THR A 23 -32.639 34.002 16.870 1.00 0.32 C ATOM 349 C THR A 23 -32.674 33.613 15.383 1.00 0.29 C ATOM 350 O THR A 23 -33.708 33.256 14.855 1.00 0.36 O ATOM 351 CB THR A 23 -32.879 35.509 17.030 1.00 0.38 C ATOM 352 OG1 THR A 23 -32.643 35.893 18.380 1.00 0.53 O ATOM 353 CG2 THR A 23 -34.323 35.843 16.656 1.00 0.57 C ATOM 0 H THR A 23 -30.551 34.391 17.104 1.00 0.27 H new ATOM 0 HA THR A 23 -33.403 33.408 17.372 1.00 0.32 H new ATOM 0 HB THR A 23 -32.197 36.050 16.373 1.00 0.38 H new ATOM 0 HG1 THR A 23 -32.796 36.856 18.478 1.00 0.53 H new ATOM 0 HG21 THR A 23 -34.490 36.914 16.771 1.00 0.57 H new ATOM 0 HG22 THR A 23 -34.506 35.556 15.621 1.00 0.57 H new ATOM 0 HG23 THR A 23 -35.004 35.298 17.310 1.00 0.57 H new ATOM 361 N CYS A 24 -31.546 33.695 14.712 1.00 0.25 N ATOM 362 CA CYS A 24 -31.478 33.345 13.254 1.00 0.27 C ATOM 363 C CYS A 24 -32.199 32.020 12.961 1.00 0.29 C ATOM 364 O CYS A 24 -33.157 31.984 12.211 1.00 0.39 O ATOM 365 CB CYS A 24 -29.982 33.218 12.960 1.00 0.25 C ATOM 366 SG CYS A 24 -29.317 34.830 12.475 1.00 0.28 S ATOM 0 H CYS A 24 -30.659 33.993 15.118 1.00 0.25 H new ATOM 0 HA CYS A 24 -31.967 34.096 12.633 1.00 0.27 H new ATOM 0 HB2 CYS A 24 -29.458 32.848 13.842 1.00 0.25 H new ATOM 0 HB3 CYS A 24 -29.818 32.492 12.164 1.00 0.25 H new ATOM 0 HG CYS A 24 -28.030 34.739 12.317 1.00 0.28 H new ATOM 372 N LEU A 25 -31.748 30.936 13.543 1.00 0.26 N ATOM 373 CA LEU A 25 -32.413 29.619 13.298 1.00 0.31 C ATOM 374 C LEU A 25 -33.727 29.551 14.077 1.00 0.35 C ATOM 375 O LEU A 25 -34.796 29.767 13.543 1.00 0.44 O ATOM 376 CB LEU A 25 -31.442 28.558 13.835 1.00 0.29 C ATOM 377 CG LEU A 25 -30.507 28.071 12.729 1.00 0.32 C ATOM 378 CD1 LEU A 25 -29.438 27.169 13.344 1.00 0.35 C ATOM 379 CD2 LEU A 25 -31.302 27.270 11.696 1.00 0.44 C ATOM 0 H LEU A 25 -30.949 30.906 14.176 1.00 0.26 H new ATOM 0 HA LEU A 25 -32.638 29.469 12.242 1.00 0.31 H new ATOM 0 HB2 LEU A 25 -30.857 28.975 14.655 1.00 0.29 H new ATOM 0 HB3 LEU A 25 -32.003 27.716 14.240 1.00 0.29 H new ATOM 0 HG LEU A 25 -30.041 28.928 12.243 1.00 0.32 H new ATOM 0 HD11 LEU A 25 -28.766 26.816 12.562 1.00 0.35 H new ATOM 0 HD12 LEU A 25 -28.870 27.731 14.085 1.00 0.35 H new ATOM 0 HD13 LEU A 25 -29.915 26.315 13.825 1.00 0.35 H new ATOM 0 HD21 LEU A 25 -30.632 26.925 10.909 1.00 0.44 H new ATOM 0 HD22 LEU A 25 -31.766 26.411 12.180 1.00 0.44 H new ATOM 0 HD23 LEU A 25 -32.076 27.903 11.262 1.00 0.44 H new ATOM 391 N LYS A 26 -33.632 29.255 15.349 1.00 0.34 N ATOM 392 CA LYS A 26 -34.835 29.158 16.227 1.00 0.41 C ATOM 393 C LYS A 26 -35.885 28.185 15.652 1.00 0.46 C ATOM 394 O LYS A 26 -37.067 28.307 15.930 1.00 0.56 O ATOM 395 CB LYS A 26 -35.382 30.584 16.297 1.00 0.46 C ATOM 396 CG LYS A 26 -35.746 30.910 17.746 1.00 0.53 C ATOM 397 CD LYS A 26 -36.993 31.806 17.790 1.00 0.65 C ATOM 398 CE LYS A 26 -38.177 31.122 17.084 1.00 0.69 C ATOM 399 NZ LYS A 26 -38.342 29.793 17.752 1.00 0.70 N ATOM 0 H LYS A 26 -32.749 29.072 15.825 1.00 0.34 H new ATOM 0 HA LYS A 26 -34.585 28.763 17.212 1.00 0.41 H new ATOM 0 HB2 LYS A 26 -34.638 31.290 15.928 1.00 0.46 H new ATOM 0 HB3 LYS A 26 -36.259 30.682 15.658 1.00 0.46 H new ATOM 0 HG2 LYS A 26 -35.931 29.989 18.298 1.00 0.53 H new ATOM 0 HG3 LYS A 26 -34.911 31.412 18.234 1.00 0.53 H new ATOM 0 HD2 LYS A 26 -37.256 32.022 18.826 1.00 0.65 H new ATOM 0 HD3 LYS A 26 -36.779 32.761 17.310 1.00 0.65 H new ATOM 0 HE2 LYS A 26 -39.084 31.720 17.175 1.00 0.69 H new ATOM 0 HE3 LYS A 26 -37.980 31.002 16.019 1.00 0.69 H new ATOM 0 HZ1 LYS A 26 -39.347 29.524 17.747 1.00 0.70 H new ATOM 0 HZ2 LYS A 26 -37.789 29.076 17.240 1.00 0.70 H new ATOM 0 HZ3 LYS A 26 -38.005 29.854 18.734 1.00 0.70 H new ATOM 413 N GLU A 27 -35.463 27.221 14.867 1.00 0.44 N ATOM 414 CA GLU A 27 -36.429 26.240 14.281 1.00 0.49 C ATOM 415 C GLU A 27 -36.210 24.850 14.893 1.00 0.49 C ATOM 416 O GLU A 27 -37.124 24.246 15.424 1.00 0.56 O ATOM 417 CB GLU A 27 -36.114 26.211 12.781 1.00 0.53 C ATOM 418 CG GLU A 27 -36.429 27.573 12.146 1.00 0.59 C ATOM 419 CD GLU A 27 -35.477 27.828 10.972 1.00 0.69 C ATOM 420 OE1 GLU A 27 -34.274 27.805 11.188 1.00 0.75 O ATOM 421 OE2 GLU A 27 -35.965 28.035 9.875 1.00 0.90 O ATOM 0 H GLU A 27 -34.488 27.072 14.607 1.00 0.44 H new ATOM 0 HA GLU A 27 -37.464 26.520 14.477 1.00 0.49 H new ATOM 0 HB2 GLU A 27 -35.063 25.964 12.627 1.00 0.53 H new ATOM 0 HB3 GLU A 27 -36.699 25.431 12.294 1.00 0.53 H new ATOM 0 HG2 GLU A 27 -37.462 27.593 11.800 1.00 0.59 H new ATOM 0 HG3 GLU A 27 -36.326 28.364 12.889 1.00 0.59 H new ATOM 428 N GLU A 28 -35.005 24.337 14.808 1.00 0.47 N ATOM 429 CA GLU A 28 -34.714 22.978 15.366 1.00 0.50 C ATOM 430 C GLU A 28 -33.630 23.061 16.448 1.00 0.47 C ATOM 431 O GLU A 28 -33.815 22.597 17.557 1.00 0.53 O ATOM 432 CB GLU A 28 -34.210 22.140 14.178 1.00 0.56 C ATOM 433 CG GLU A 28 -34.992 22.492 12.899 1.00 0.59 C ATOM 434 CD GLU A 28 -34.141 23.387 11.985 1.00 0.58 C ATOM 435 OE1 GLU A 28 -33.384 24.200 12.500 1.00 0.54 O ATOM 436 OE2 GLU A 28 -34.271 23.255 10.779 1.00 0.68 O ATOM 0 H GLU A 28 -34.208 24.803 14.375 1.00 0.47 H new ATOM 0 HA GLU A 28 -35.598 22.539 15.828 1.00 0.50 H new ATOM 0 HB2 GLU A 28 -33.147 22.322 14.023 1.00 0.56 H new ATOM 0 HB3 GLU A 28 -34.323 21.079 14.400 1.00 0.56 H new ATOM 0 HG2 GLU A 28 -35.269 21.580 12.371 1.00 0.59 H new ATOM 0 HG3 GLU A 28 -35.919 23.003 13.160 1.00 0.59 H new