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 Set 1.1: A 23 THR OG1 : rot -160:sc= 0.839 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -161:sc= 1.83 (180deg=-0.00368) USER MOD Single : A 17 ASN : amide:sc= -1.09 K(o=-1.1,f=-3.8!) 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 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -29.114 32.188 11.510 1.00 0.35 N ATOM 240 CA GLY A 16 -29.312 30.874 12.189 1.00 0.37 C ATOM 241 C GLY A 16 -29.132 31.042 13.697 1.00 0.36 C ATOM 242 O GLY A 16 -29.709 31.924 14.305 1.00 0.39 O ATOM 0 HA2 GLY A 16 -30.308 30.488 11.973 1.00 0.37 H new ATOM 0 HA3 GLY A 16 -28.598 30.145 11.807 1.00 0.37 H new ATOM 246 N ASN A 17 -28.338 30.204 14.306 1.00 0.37 N ATOM 247 CA ASN A 17 -28.123 30.319 15.778 1.00 0.37 C ATOM 248 C ASN A 17 -26.634 30.544 16.081 1.00 0.44 C ATOM 249 O ASN A 17 -25.982 29.723 16.701 1.00 0.54 O ATOM 250 CB ASN A 17 -28.619 28.989 16.358 1.00 0.43 C ATOM 251 CG ASN A 17 -30.032 29.170 16.920 1.00 0.39 C ATOM 252 OD1 ASN A 17 -30.841 29.877 16.353 1.00 0.39 O ATOM 253 ND2 ASN A 17 -30.369 28.556 18.019 1.00 0.48 N ATOM 0 H ASN A 17 -27.830 29.446 13.850 1.00 0.37 H new ATOM 0 HA ASN A 17 -28.655 31.165 16.214 1.00 0.37 H new ATOM 0 HB2 ASN A 17 -28.620 28.221 15.585 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -27.945 28.649 17.144 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -31.308 28.670 18.399 1.00 0.48 H new ATOM 0 HD22 ASN A 17 -29.693 27.961 18.499 1.00 0.48 H new ATOM 260 N LYS A 18 -26.097 31.659 15.647 1.00 0.44 N ATOM 261 CA LYS A 18 -24.650 31.963 15.906 1.00 0.54 C ATOM 262 C LYS A 18 -24.451 32.327 17.387 1.00 0.61 C ATOM 263 O LYS A 18 -25.410 32.408 18.132 1.00 0.63 O ATOM 264 CB LYS A 18 -24.338 33.170 15.006 1.00 0.53 C ATOM 265 CG LYS A 18 -24.060 32.701 13.572 1.00 0.55 C ATOM 266 CD LYS A 18 -23.215 33.752 12.844 1.00 0.50 C ATOM 267 CE LYS A 18 -24.064 35.000 12.579 1.00 0.52 C ATOM 268 NZ LYS A 18 -23.089 36.125 12.481 1.00 0.68 N ATOM 0 H LYS A 18 -26.599 32.375 15.122 1.00 0.44 H new ATOM 0 HA LYS A 18 -23.997 31.116 15.694 1.00 0.54 H new ATOM 0 HB2 LYS A 18 -25.177 33.865 15.013 1.00 0.53 H new ATOM 0 HB3 LYS A 18 -23.474 33.709 15.394 1.00 0.53 H new ATOM 0 HG2 LYS A 18 -23.537 31.745 13.586 1.00 0.55 H new ATOM 0 HG3 LYS A 18 -24.999 32.543 13.041 1.00 0.55 H new ATOM 0 HD2 LYS A 18 -22.344 34.013 13.445 1.00 0.50 H new ATOM 0 HD3 LYS A 18 -22.843 33.346 11.903 1.00 0.50 H new ATOM 0 HE2 LYS A 18 -24.639 34.897 11.659 1.00 0.52 H new ATOM 0 HE3 LYS A 18 -24.779 35.168 13.385 1.00 0.52 H new ATOM 0 HZ1 LYS A 18 -23.600 37.013 12.300 1.00 0.68 H new ATOM 0 HZ2 LYS A 18 -22.561 36.205 13.373 1.00 0.68 H new ATOM 0 HZ3 LYS A 18 -22.426 35.942 11.701 1.00 0.68 H new ATOM 282 N PRO A 19 -23.208 32.544 17.770 1.00 0.70 N ATOM 283 CA PRO A 19 -22.964 32.909 19.197 1.00 0.78 C ATOM 284 C PRO A 19 -23.743 34.180 19.626 1.00 0.71 C ATOM 285 O PRO A 19 -24.067 34.321 20.790 1.00 0.76 O ATOM 286 CB PRO A 19 -21.441 33.055 19.295 1.00 0.91 C ATOM 287 CG PRO A 19 -20.983 33.306 17.904 1.00 0.88 C ATOM 288 CD PRO A 19 -21.941 32.567 17.012 1.00 0.77 C ATOM 0 HA PRO A 19 -23.333 32.154 19.891 1.00 0.78 H new ATOM 0 HB2 PRO A 19 -21.166 33.878 19.955 1.00 0.91 H new ATOM 0 HB3 PRO A 19 -20.984 32.153 19.703 1.00 0.91 H new ATOM 0 HG2 PRO A 19 -20.985 34.373 17.679 1.00 0.88 H new ATOM 0 HG3 PRO A 19 -19.963 32.951 17.759 1.00 0.88 H new ATOM 0 HD2 PRO A 19 -22.061 33.072 16.053 1.00 0.77 H new ATOM 0 HD3 PRO A 19 -21.587 31.558 16.799 1.00 0.77 H new ATOM 296 N PRO A 20 -24.071 35.034 18.675 1.00 0.61 N ATOM 297 CA PRO A 20 -24.882 36.233 19.045 1.00 0.57 C ATOM 298 C PRO A 20 -26.277 36.105 18.428 1.00 0.46 C ATOM 299 O PRO A 20 -26.431 35.627 17.318 1.00 0.42 O ATOM 300 CB PRO A 20 -24.134 37.409 18.436 1.00 0.67 C ATOM 301 CG PRO A 20 -23.378 36.811 17.311 1.00 0.70 C ATOM 302 CD PRO A 20 -22.992 35.434 17.763 1.00 0.70 C ATOM 0 HA PRO A 20 -25.008 36.349 20.121 1.00 0.57 H new ATOM 0 HB2 PRO A 20 -24.820 38.182 18.089 1.00 0.67 H new ATOM 0 HB3 PRO A 20 -23.467 37.876 19.161 1.00 0.67 H new ATOM 0 HG2 PRO A 20 -23.988 36.770 16.409 1.00 0.70 H new ATOM 0 HG3 PRO A 20 -22.496 37.406 17.073 1.00 0.70 H new ATOM 0 HD2 PRO A 20 -22.909 34.748 16.920 1.00 0.70 H new ATOM 0 HD3 PRO A 20 -22.026 35.438 18.268 1.00 0.70 H new ATOM 325 N LYS A 22 -28.736 33.996 18.854 1.00 0.37 N ATOM 326 CA LYS A 22 -28.939 32.587 18.381 1.00 0.40 C ATOM 327 C LYS A 22 -30.437 32.236 18.314 1.00 0.36 C ATOM 328 O LYS A 22 -30.924 31.391 19.044 1.00 0.43 O ATOM 329 CB LYS A 22 -28.208 31.712 19.417 1.00 0.51 C ATOM 330 CG LYS A 22 -28.837 31.889 20.807 1.00 0.54 C ATOM 331 CD LYS A 22 -27.769 32.355 21.802 1.00 0.70 C ATOM 332 CE LYS A 22 -28.439 32.784 23.111 1.00 1.08 C ATOM 333 NZ LYS A 22 -27.369 33.476 23.887 1.00 1.25 N ATOM 0 HA LYS A 22 -28.552 32.434 17.374 1.00 0.40 H new ATOM 0 HB2 LYS A 22 -28.259 30.665 19.119 1.00 0.51 H new ATOM 0 HB3 LYS A 22 -27.153 31.983 19.451 1.00 0.51 H new ATOM 0 HG2 LYS A 22 -29.647 32.617 20.760 1.00 0.54 H new ATOM 0 HG3 LYS A 22 -29.274 30.948 21.142 1.00 0.54 H new ATOM 0 HD2 LYS A 22 -27.059 31.550 21.992 1.00 0.70 H new ATOM 0 HD3 LYS A 22 -27.204 33.187 21.381 1.00 0.70 H new ATOM 0 HE2 LYS A 22 -29.282 33.449 22.923 1.00 1.08 H new ATOM 0 HE3 LYS A 22 -28.827 31.923 23.656 1.00 1.08 H new ATOM 0 HZ1 LYS A 22 -27.754 33.799 24.798 1.00 1.25 H new ATOM 0 HZ2 LYS A 22 -26.583 32.817 24.058 1.00 1.25 H new ATOM 0 HZ3 LYS A 22 -27.024 34.295 23.347 1.00 1.25 H new ATOM 347 N THR A 23 -31.173 32.884 17.445 1.00 0.30 N ATOM 348 CA THR A 23 -32.641 32.588 17.343 1.00 0.34 C ATOM 349 C THR A 23 -33.148 32.579 15.883 1.00 0.32 C ATOM 350 O THR A 23 -34.280 32.218 15.633 1.00 0.42 O ATOM 351 CB THR A 23 -33.313 33.704 18.153 1.00 0.42 C ATOM 352 OG1 THR A 23 -34.484 33.195 18.775 1.00 0.56 O ATOM 353 CG2 THR A 23 -33.694 34.874 17.242 1.00 0.50 C ATOM 0 H THR A 23 -30.827 33.600 16.806 1.00 0.30 H new ATOM 0 HA THR A 23 -32.871 31.592 17.721 1.00 0.34 H new ATOM 0 HB THR A 23 -32.612 34.059 18.909 1.00 0.42 H new ATOM 0 HG1 THR A 23 -35.075 33.938 19.018 1.00 0.56 H new ATOM 0 HG21 THR A 23 -34.169 35.656 17.834 1.00 0.50 H new ATOM 0 HG22 THR A 23 -32.797 35.273 16.767 1.00 0.50 H new ATOM 0 HG23 THR A 23 -34.387 34.527 16.475 1.00 0.50 H new ATOM 361 N CYS A 24 -32.342 32.975 14.923 1.00 0.24 N ATOM 362 CA CYS A 24 -32.820 32.990 13.498 1.00 0.25 C ATOM 363 C CYS A 24 -33.055 31.567 12.969 1.00 0.29 C ATOM 364 O CYS A 24 -33.955 31.337 12.181 1.00 0.37 O ATOM 365 CB CYS A 24 -31.708 33.675 12.702 1.00 0.31 C ATOM 366 SG CYS A 24 -31.902 35.472 12.813 1.00 0.42 S ATOM 0 H CYS A 24 -31.381 33.286 15.062 1.00 0.24 H new ATOM 0 HA CYS A 24 -33.773 33.512 13.409 1.00 0.25 H new ATOM 0 HB2 CYS A 24 -30.733 33.379 13.091 1.00 0.31 H new ATOM 0 HB3 CYS A 24 -31.745 33.359 11.660 1.00 0.31 H new ATOM 0 HG CYS A 24 -30.955 36.053 12.138 1.00 0.42 H new ATOM 372 N LEU A 25 -32.260 30.612 13.389 1.00 0.33 N ATOM 373 CA LEU A 25 -32.450 29.208 12.901 1.00 0.43 C ATOM 374 C LEU A 25 -33.844 28.698 13.259 1.00 0.47 C ATOM 375 O LEU A 25 -34.409 27.873 12.570 1.00 0.54 O ATOM 376 CB LEU A 25 -31.395 28.372 13.623 1.00 0.49 C ATOM 377 CG LEU A 25 -30.454 27.739 12.597 1.00 0.53 C ATOM 378 CD1 LEU A 25 -29.454 26.838 13.318 1.00 0.64 C ATOM 379 CD2 LEU A 25 -31.266 26.904 11.603 1.00 0.61 C ATOM 0 H LEU A 25 -31.491 30.742 14.046 1.00 0.33 H new ATOM 0 HA LEU A 25 -32.350 29.150 11.817 1.00 0.43 H new ATOM 0 HB2 LEU A 25 -30.829 28.998 14.313 1.00 0.49 H new ATOM 0 HB3 LEU A 25 -31.876 27.596 14.218 1.00 0.49 H new ATOM 0 HG LEU A 25 -29.921 28.523 12.060 1.00 0.53 H new ATOM 0 HD11 LEU A 25 -28.781 26.385 12.590 1.00 0.64 H new ATOM 0 HD12 LEU A 25 -28.875 27.431 14.027 1.00 0.64 H new ATOM 0 HD13 LEU A 25 -29.990 26.054 13.853 1.00 0.64 H new ATOM 0 HD21 LEU A 25 -30.594 26.453 10.872 1.00 0.61 H new ATOM 0 HD22 LEU A 25 -31.800 26.119 12.138 1.00 0.61 H new ATOM 0 HD23 LEU A 25 -31.983 27.545 11.090 1.00 0.61 H new ATOM 391 N LYS A 26 -34.395 29.188 14.335 1.00 0.46 N ATOM 392 CA LYS A 26 -35.760 28.744 14.755 1.00 0.55 C ATOM 393 C LYS A 26 -36.760 28.980 13.618 1.00 0.55 C ATOM 394 O LYS A 26 -37.594 28.145 13.324 1.00 0.68 O ATOM 395 CB LYS A 26 -36.121 29.623 15.952 1.00 0.57 C ATOM 396 CG LYS A 26 -35.511 29.052 17.233 1.00 0.63 C ATOM 397 CD LYS A 26 -35.395 30.165 18.281 1.00 0.62 C ATOM 398 CE LYS A 26 -36.750 30.871 18.447 1.00 0.64 C ATOM 399 NZ LYS A 26 -36.581 32.208 17.800 1.00 0.57 N ATOM 0 H LYS A 26 -33.959 29.879 14.945 1.00 0.46 H new ATOM 0 HA LYS A 26 -35.785 27.683 15.003 1.00 0.55 H new ATOM 0 HB2 LYS A 26 -35.758 30.638 15.789 1.00 0.57 H new ATOM 0 HB3 LYS A 26 -37.205 29.684 16.053 1.00 0.57 H new ATOM 0 HG2 LYS A 26 -36.132 28.241 17.615 1.00 0.63 H new ATOM 0 HG3 LYS A 26 -34.528 28.630 17.024 1.00 0.63 H new ATOM 0 HD2 LYS A 26 -35.074 29.746 19.235 1.00 0.62 H new ATOM 0 HD3 LYS A 26 -34.635 30.885 17.977 1.00 0.62 H new ATOM 0 HE2 LYS A 26 -37.550 30.303 17.972 1.00 0.64 H new ATOM 0 HE3 LYS A 26 -37.013 30.974 19.500 1.00 0.64 H new ATOM 0 HZ1 LYS A 26 -37.320 32.855 18.142 1.00 0.57 H new ATOM 0 HZ2 LYS A 26 -35.645 32.594 18.039 1.00 0.57 H new ATOM 0 HZ3 LYS A 26 -36.660 32.107 16.768 1.00 0.57 H new ATOM 413 N GLU A 27 -36.669 30.118 12.979 1.00 0.47 N ATOM 414 CA GLU A 27 -37.596 30.439 11.851 1.00 0.50 C ATOM 415 C GLU A 27 -37.116 29.754 10.562 1.00 0.49 C ATOM 416 O GLU A 27 -37.908 29.363 9.727 1.00 0.67 O ATOM 417 CB GLU A 27 -37.531 31.965 11.707 1.00 0.51 C ATOM 418 CG GLU A 27 -38.130 32.634 12.955 1.00 0.54 C ATOM 419 CD GLU A 27 -37.026 32.918 13.982 1.00 0.53 C ATOM 420 OE1 GLU A 27 -36.093 33.631 13.645 1.00 0.59 O ATOM 421 OE2 GLU A 27 -37.132 32.415 15.090 1.00 0.69 O ATOM 0 H GLU A 27 -35.986 30.845 13.192 1.00 0.47 H new ATOM 0 HA GLU A 27 -38.612 30.091 12.037 1.00 0.50 H new ATOM 0 HB2 GLU A 27 -36.497 32.283 11.574 1.00 0.51 H new ATOM 0 HB3 GLU A 27 -38.078 32.279 10.818 1.00 0.51 H new ATOM 0 HG2 GLU A 27 -38.626 33.564 12.676 1.00 0.54 H new ATOM 0 HG3 GLU A 27 -38.889 31.987 13.395 1.00 0.54 H new ATOM 428 N GLU A 28 -35.822 29.609 10.398 1.00 0.46 N ATOM 429 CA GLU A 28 -35.281 28.950 9.167 1.00 0.46 C ATOM 430 C GLU A 28 -35.469 27.428 9.242 1.00 0.53 C ATOM 431 O GLU A 28 -35.995 26.818 8.330 1.00 0.56 O ATOM 432 CB GLU A 28 -33.792 29.311 9.144 1.00 0.41 C ATOM 433 CG GLU A 28 -33.625 30.765 8.681 1.00 0.35 C ATOM 434 CD GLU A 28 -33.376 30.801 7.172 1.00 0.26 C ATOM 435 OE1 GLU A 28 -34.269 30.422 6.431 1.00 0.39 O ATOM 436 OE2 GLU A 28 -32.294 31.205 6.782 1.00 0.31 O ATOM 0 H GLU A 28 -35.116 29.920 11.066 1.00 0.46 H new ATOM 0 HA GLU A 28 -35.795 29.283 8.265 1.00 0.46 H new ATOM 0 HB2 GLU A 28 -33.360 29.182 10.137 1.00 0.41 H new ATOM 0 HB3 GLU A 28 -33.255 28.641 8.473 1.00 0.41 H new ATOM 0 HG2 GLU A 28 -34.519 31.339 8.926 1.00 0.35 H new ATOM 0 HG3 GLU A 28 -32.792 31.231 9.208 1.00 0.35 H new