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= -5.06! C(o=-5.1!,f=-13!) 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 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 173:sc= 1.23 (180deg=1.17) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.336 31.968 10.877 1.00 0.38 N ATOM 240 CA GLY A 16 -29.047 31.052 11.818 1.00 0.33 C ATOM 241 C GLY A 16 -28.655 31.404 13.256 1.00 0.22 C ATOM 242 O GLY A 16 -28.463 32.558 13.591 1.00 0.25 O ATOM 0 HA2 GLY A 16 -30.125 31.145 11.689 1.00 0.33 H new ATOM 0 HA3 GLY A 16 -28.788 30.016 11.601 1.00 0.33 H new ATOM 246 N ASN A 17 -28.532 30.420 14.107 1.00 0.22 N ATOM 247 CA ASN A 17 -28.151 30.700 15.525 1.00 0.22 C ATOM 248 C ASN A 17 -26.640 30.954 15.628 1.00 0.22 C ATOM 249 O ASN A 17 -25.867 30.061 15.927 1.00 0.31 O ATOM 250 CB ASN A 17 -28.547 29.440 16.308 1.00 0.35 C ATOM 251 CG ASN A 17 -29.936 29.629 16.928 1.00 0.41 C ATOM 252 OD1 ASN A 17 -30.696 30.477 16.507 1.00 0.41 O ATOM 253 ND2 ASN A 17 -30.308 28.859 17.911 1.00 0.53 N ATOM 0 H ASN A 17 -28.678 29.436 13.883 1.00 0.22 H new ATOM 0 HA ASN A 17 -28.647 31.588 15.917 1.00 0.22 H new ATOM 0 HB2 ASN A 17 -28.549 28.575 15.645 1.00 0.35 H new ATOM 0 HB3 ASN A 17 -27.814 29.241 17.090 1.00 0.35 H new ATOM 0 HD21 ASN A 17 -31.234 28.970 18.323 1.00 0.53 H new ATOM 0 HD22 ASN A 17 -29.673 28.145 18.268 1.00 0.53 H new ATOM 260 N LYS A 18 -26.218 32.169 15.387 1.00 0.25 N ATOM 261 CA LYS A 18 -24.760 32.501 15.476 1.00 0.37 C ATOM 262 C LYS A 18 -24.325 32.529 16.953 1.00 0.46 C ATOM 263 O LYS A 18 -25.144 32.337 17.833 1.00 0.48 O ATOM 264 CB LYS A 18 -24.642 33.896 14.839 1.00 0.43 C ATOM 265 CG LYS A 18 -24.695 33.778 13.309 1.00 0.45 C ATOM 266 CD LYS A 18 -25.953 34.476 12.783 1.00 0.42 C ATOM 267 CE LYS A 18 -25.680 35.975 12.619 1.00 0.52 C ATOM 268 NZ LYS A 18 -26.206 36.326 11.266 1.00 0.55 N ATOM 0 H LYS A 18 -26.822 32.950 15.131 1.00 0.25 H new ATOM 0 HA LYS A 18 -24.124 31.772 14.973 1.00 0.37 H new ATOM 0 HB2 LYS A 18 -25.451 34.536 15.191 1.00 0.43 H new ATOM 0 HB3 LYS A 18 -23.707 34.367 15.144 1.00 0.43 H new ATOM 0 HG2 LYS A 18 -23.806 34.229 12.868 1.00 0.45 H new ATOM 0 HG3 LYS A 18 -24.699 32.728 13.015 1.00 0.45 H new ATOM 0 HD2 LYS A 18 -26.248 34.043 11.827 1.00 0.42 H new ATOM 0 HD3 LYS A 18 -26.782 34.321 13.473 1.00 0.42 H new ATOM 0 HE2 LYS A 18 -26.179 36.553 13.397 1.00 0.52 H new ATOM 0 HE3 LYS A 18 -24.614 36.191 12.695 1.00 0.52 H new ATOM 0 HZ1 LYS A 18 -26.053 37.339 11.086 1.00 0.55 H new ATOM 0 HZ2 LYS A 18 -25.708 35.767 10.544 1.00 0.55 H new ATOM 0 HZ3 LYS A 18 -27.224 36.117 11.224 1.00 0.55 H new ATOM 282 N PRO A 19 -23.049 32.764 17.185 1.00 0.59 N ATOM 283 CA PRO A 19 -22.595 32.799 18.608 1.00 0.71 C ATOM 284 C PRO A 19 -23.354 33.860 19.452 1.00 0.70 C ATOM 285 O PRO A 19 -23.366 33.761 20.665 1.00 0.80 O ATOM 286 CB PRO A 19 -21.086 33.056 18.516 1.00 0.84 C ATOM 287 CG PRO A 19 -20.878 33.675 17.181 1.00 0.82 C ATOM 288 CD PRO A 19 -21.922 33.076 16.282 1.00 0.68 C ATOM 0 HA PRO A 19 -22.810 31.870 19.135 1.00 0.71 H new ATOM 0 HB2 PRO A 19 -20.750 33.718 19.314 1.00 0.84 H new ATOM 0 HB3 PRO A 19 -20.522 32.128 18.612 1.00 0.84 H new ATOM 0 HG2 PRO A 19 -20.982 34.759 17.233 1.00 0.82 H new ATOM 0 HG3 PRO A 19 -19.875 33.469 16.807 1.00 0.82 H new ATOM 0 HD2 PRO A 19 -22.221 33.774 15.500 1.00 0.68 H new ATOM 0 HD3 PRO A 19 -21.551 32.180 15.785 1.00 0.68 H new ATOM 296 N PRO A 20 -24.009 34.803 18.795 1.00 0.62 N ATOM 297 CA PRO A 20 -24.805 35.797 19.577 1.00 0.61 C ATOM 298 C PRO A 20 -26.247 35.846 19.054 1.00 0.48 C ATOM 299 O PRO A 20 -26.496 35.675 17.874 1.00 0.40 O ATOM 300 CB PRO A 20 -24.112 37.130 19.332 1.00 0.68 C ATOM 301 CG PRO A 20 -23.435 36.952 18.028 1.00 0.69 C ATOM 302 CD PRO A 20 -23.019 35.514 17.966 1.00 0.70 C ATOM 0 HA PRO A 20 -24.855 35.546 20.637 1.00 0.61 H new ATOM 0 HB2 PRO A 20 -24.828 37.951 19.300 1.00 0.68 H new ATOM 0 HB3 PRO A 20 -23.398 37.359 20.123 1.00 0.68 H new ATOM 0 HG2 PRO A 20 -24.105 37.199 17.205 1.00 0.69 H new ATOM 0 HG3 PRO A 20 -22.571 37.611 17.945 1.00 0.69 H new ATOM 0 HD2 PRO A 20 -23.022 35.144 16.941 1.00 0.70 H new ATOM 0 HD3 PRO A 20 -22.008 35.377 18.351 1.00 0.70 H new ATOM 325 N LYS A 22 -29.198 33.793 19.429 1.00 0.44 N ATOM 326 CA LYS A 22 -29.627 32.531 18.742 1.00 0.44 C ATOM 327 C LYS A 22 -31.149 32.558 18.483 1.00 0.47 C ATOM 328 O LYS A 22 -31.903 31.762 19.011 1.00 0.59 O ATOM 329 CB LYS A 22 -29.228 31.395 19.703 1.00 0.56 C ATOM 330 CG LYS A 22 -30.065 31.448 20.988 1.00 0.68 C ATOM 331 CD LYS A 22 -29.335 30.696 22.105 1.00 0.77 C ATOM 332 CE LYS A 22 -30.327 29.809 22.866 1.00 0.84 C ATOM 333 NZ LYS A 22 -30.196 28.454 22.252 1.00 0.80 N ATOM 0 HA LYS A 22 -29.157 32.401 17.767 1.00 0.44 H new ATOM 0 HB2 LYS A 22 -29.368 30.432 19.212 1.00 0.56 H new ATOM 0 HB3 LYS A 22 -28.169 31.476 19.950 1.00 0.56 H new ATOM 0 HG2 LYS A 22 -30.233 32.484 21.282 1.00 0.68 H new ATOM 0 HG3 LYS A 22 -31.045 31.002 20.815 1.00 0.68 H new ATOM 0 HD2 LYS A 22 -28.536 30.086 21.684 1.00 0.77 H new ATOM 0 HD3 LYS A 22 -28.868 31.405 22.789 1.00 0.77 H new ATOM 0 HE2 LYS A 22 -30.094 29.783 23.931 1.00 0.84 H new ATOM 0 HE3 LYS A 22 -31.345 30.187 22.772 1.00 0.84 H new ATOM 0 HZ1 LYS A 22 -30.847 27.794 22.724 1.00 0.80 H new ATOM 0 HZ2 LYS A 22 -30.431 28.507 21.240 1.00 0.80 H new ATOM 0 HZ3 LYS A 22 -29.219 28.115 22.363 1.00 0.80 H new ATOM 347 N THR A 23 -31.601 33.486 17.674 1.00 0.42 N ATOM 348 CA THR A 23 -33.069 33.595 17.382 1.00 0.50 C ATOM 349 C THR A 23 -33.406 33.120 15.958 1.00 0.50 C ATOM 350 O THR A 23 -34.502 32.658 15.707 1.00 0.63 O ATOM 351 CB THR A 23 -33.386 35.087 17.536 1.00 0.54 C ATOM 352 OG1 THR A 23 -33.164 35.479 18.884 1.00 0.70 O ATOM 353 CG2 THR A 23 -34.847 35.349 17.165 1.00 0.63 C ATOM 0 H THR A 23 -31.016 34.175 17.201 1.00 0.42 H new ATOM 0 HA THR A 23 -33.656 32.966 18.052 1.00 0.50 H new ATOM 0 HB THR A 23 -32.739 35.662 16.874 1.00 0.54 H new ATOM 0 HG1 THR A 23 -33.364 36.433 18.984 1.00 0.70 H new ATOM 0 HG21 THR A 23 -35.066 36.411 17.277 1.00 0.63 H new ATOM 0 HG22 THR A 23 -35.019 35.050 16.131 1.00 0.63 H new ATOM 0 HG23 THR A 23 -35.498 34.773 17.823 1.00 0.63 H new ATOM 361 N CYS A 24 -32.491 33.239 15.026 1.00 0.40 N ATOM 362 CA CYS A 24 -32.784 32.801 13.619 1.00 0.45 C ATOM 363 C CYS A 24 -33.145 31.309 13.582 1.00 0.49 C ATOM 364 O CYS A 24 -34.214 30.934 13.139 1.00 0.60 O ATOM 365 CB CYS A 24 -31.497 33.062 12.838 1.00 0.42 C ATOM 366 SG CYS A 24 -31.366 34.828 12.458 1.00 0.57 S ATOM 0 H CYS A 24 -31.556 33.619 15.175 1.00 0.40 H new ATOM 0 HA CYS A 24 -33.632 33.339 13.195 1.00 0.45 H new ATOM 0 HB2 CYS A 24 -30.634 32.740 13.421 1.00 0.42 H new ATOM 0 HB3 CYS A 24 -31.494 32.480 11.916 1.00 0.42 H new ATOM 0 HG CYS A 24 -30.270 35.049 11.796 1.00 0.57 H new ATOM 372 N LEU A 25 -32.266 30.459 14.055 1.00 0.44 N ATOM 373 CA LEU A 25 -32.562 28.993 14.062 1.00 0.48 C ATOM 374 C LEU A 25 -33.559 28.681 15.177 1.00 0.57 C ATOM 375 O LEU A 25 -34.591 28.087 14.951 1.00 0.65 O ATOM 376 CB LEU A 25 -31.226 28.311 14.367 1.00 0.43 C ATOM 377 CG LEU A 25 -30.661 27.665 13.103 1.00 0.41 C ATOM 378 CD1 LEU A 25 -29.265 27.111 13.397 1.00 0.40 C ATOM 379 CD2 LEU A 25 -31.571 26.520 12.662 1.00 0.53 C ATOM 0 H LEU A 25 -31.356 30.718 14.437 1.00 0.44 H new ATOM 0 HA LEU A 25 -32.989 28.655 13.118 1.00 0.48 H new ATOM 0 HB2 LEU A 25 -30.518 29.041 14.758 1.00 0.43 H new ATOM 0 HB3 LEU A 25 -31.364 27.555 15.140 1.00 0.43 H new ATOM 0 HG LEU A 25 -30.603 28.412 12.311 1.00 0.41 H new ATOM 0 HD11 LEU A 25 -28.860 26.649 12.497 1.00 0.40 H new ATOM 0 HD12 LEU A 25 -28.611 27.923 13.715 1.00 0.40 H new ATOM 0 HD13 LEU A 25 -29.329 26.365 14.190 1.00 0.40 H new ATOM 0 HD21 LEU A 25 -31.166 26.060 11.760 1.00 0.53 H new ATOM 0 HD22 LEU A 25 -31.628 25.774 13.455 1.00 0.53 H new ATOM 0 HD23 LEU A 25 -32.569 26.907 12.456 1.00 0.53 H new ATOM 391 N LYS A 26 -33.220 29.095 16.374 1.00 0.57 N ATOM 392 CA LYS A 26 -34.072 28.879 17.590 1.00 0.68 C ATOM 393 C LYS A 26 -34.906 27.582 17.520 1.00 0.74 C ATOM 394 O LYS A 26 -34.476 26.546 17.983 1.00 0.77 O ATOM 395 CB LYS A 26 -34.957 30.129 17.680 1.00 0.72 C ATOM 396 CG LYS A 26 -34.899 30.687 19.102 1.00 0.77 C ATOM 397 CD LYS A 26 -36.312 30.718 19.698 1.00 0.88 C ATOM 398 CE LYS A 26 -36.320 30.003 21.053 1.00 0.98 C ATOM 399 NZ LYS A 26 -36.436 28.549 20.734 1.00 1.01 N ATOM 0 H LYS A 26 -32.352 29.595 16.566 1.00 0.57 H new ATOM 0 HA LYS A 26 -33.458 28.747 18.481 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -34.618 30.881 16.968 1.00 0.72 H new ATOM 0 HB3 LYS A 26 -35.985 29.881 17.416 1.00 0.72 H new ATOM 0 HG2 LYS A 26 -34.246 30.070 19.720 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -34.475 31.691 19.093 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -36.643 31.749 19.819 1.00 0.88 H new ATOM 0 HD3 LYS A 26 -37.014 30.236 19.018 1.00 0.88 H new ATOM 0 HE2 LYS A 26 -35.408 30.211 21.612 1.00 0.98 H new ATOM 0 HE3 LYS A 26 -37.155 30.338 21.669 1.00 0.98 H new ATOM 0 HZ1 LYS A 26 -36.328 27.993 21.606 1.00 1.01 H new ATOM 0 HZ2 LYS A 26 -37.369 28.359 20.315 1.00 1.01 H new ATOM 0 HZ3 LYS A 26 -35.692 28.281 20.058 1.00 1.01 H new ATOM 413 N GLU A 27 -36.091 27.625 16.958 1.00 0.79 N ATOM 414 CA GLU A 27 -36.937 26.390 16.879 1.00 0.87 C ATOM 415 C GLU A 27 -36.169 25.234 16.218 1.00 0.83 C ATOM 416 O GLU A 27 -36.377 24.082 16.545 1.00 0.88 O ATOM 417 CB GLU A 27 -38.149 26.796 16.033 1.00 0.94 C ATOM 418 CG GLU A 27 -39.290 27.263 16.954 1.00 1.04 C ATOM 419 CD GLU A 27 -38.771 28.315 17.941 1.00 1.01 C ATOM 420 OE1 GLU A 27 -38.696 29.470 17.560 1.00 1.08 O ATOM 421 OE2 GLU A 27 -38.453 27.945 19.061 1.00 1.04 O ATOM 0 H GLU A 27 -36.509 28.461 16.551 1.00 0.79 H new ATOM 0 HA GLU A 27 -37.227 26.032 17.867 1.00 0.87 H new ATOM 0 HB2 GLU A 27 -37.873 27.595 15.345 1.00 0.94 H new ATOM 0 HB3 GLU A 27 -38.480 25.953 15.426 1.00 0.94 H new ATOM 0 HG2 GLU A 27 -40.101 27.681 16.358 1.00 1.04 H new ATOM 0 HG3 GLU A 27 -39.700 26.412 17.499 1.00 1.04 H new ATOM 428 N GLU A 28 -35.280 25.532 15.303 1.00 0.77 N ATOM 429 CA GLU A 28 -34.498 24.448 14.633 1.00 0.74 C ATOM 430 C GLU A 28 -33.224 24.117 15.433 1.00 0.71 C ATOM 431 O GLU A 28 -32.777 22.989 15.443 1.00 0.76 O ATOM 432 CB GLU A 28 -34.133 25.008 13.254 1.00 0.67 C ATOM 433 CG GLU A 28 -35.287 24.770 12.270 1.00 0.78 C ATOM 434 CD GLU A 28 -34.739 24.657 10.843 1.00 0.91 C ATOM 435 OE1 GLU A 28 -34.167 25.626 10.367 1.00 1.03 O ATOM 436 OE2 GLU A 28 -34.902 23.603 10.249 1.00 1.10 O ATOM 0 H GLU A 28 -35.062 26.479 14.991 1.00 0.77 H new ATOM 0 HA GLU A 28 -35.071 23.523 14.562 1.00 0.74 H new ATOM 0 HB2 GLU A 28 -33.922 26.075 13.329 1.00 0.67 H new ATOM 0 HB3 GLU A 28 -33.226 24.529 12.886 1.00 0.67 H new ATOM 0 HG2 GLU A 28 -35.822 23.859 12.537 1.00 0.78 H new ATOM 0 HG3 GLU A 28 -36.003 25.590 12.330 1.00 0.78 H new