USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 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= -1.86! C(o=-1.9!,f=-5.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -147:sc= 0.531 (180deg=-0.958!) 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+ -171:sc= 1.07 (180deg=0.641) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.745 31.314 10.567 1.00 0.28 N ATOM 240 CA GLY A 16 -27.803 30.581 11.466 1.00 0.33 C ATOM 241 C GLY A 16 -27.797 31.204 12.864 1.00 0.29 C ATOM 242 O GLY A 16 -27.736 32.410 13.020 1.00 0.35 O ATOM 0 HA2 GLY A 16 -28.095 29.533 11.530 1.00 0.33 H new ATOM 0 HA3 GLY A 16 -26.797 30.607 11.046 1.00 0.33 H new ATOM 246 N ASN A 17 -27.843 30.385 13.884 1.00 0.28 N ATOM 247 CA ASN A 17 -27.826 30.916 15.282 1.00 0.29 C ATOM 248 C ASN A 17 -26.383 31.225 15.709 1.00 0.38 C ATOM 249 O ASN A 17 -25.687 30.379 16.243 1.00 0.54 O ATOM 250 CB ASN A 17 -28.421 29.795 16.145 1.00 0.36 C ATOM 251 CG ASN A 17 -29.907 30.065 16.402 1.00 0.31 C ATOM 252 OD1 ASN A 17 -30.538 30.816 15.686 1.00 0.36 O ATOM 253 ND2 ASN A 17 -30.499 29.478 17.403 1.00 0.37 N ATOM 0 H ASN A 17 -27.892 29.369 13.809 1.00 0.28 H new ATOM 0 HA ASN A 17 -28.392 31.842 15.381 1.00 0.29 H new ATOM 0 HB2 ASN A 17 -28.299 28.835 15.644 1.00 0.36 H new ATOM 0 HB3 ASN A 17 -27.885 29.731 17.092 1.00 0.36 H new ATOM 0 HD21 ASN A 17 -31.488 29.650 17.583 1.00 0.37 H new ATOM 0 HD22 ASN A 17 -29.973 28.846 18.007 1.00 0.37 H new ATOM 260 N LYS A 18 -25.934 32.436 15.474 1.00 0.38 N ATOM 261 CA LYS A 18 -24.534 32.826 15.857 1.00 0.51 C ATOM 262 C LYS A 18 -24.314 32.650 17.370 1.00 0.48 C ATOM 263 O LYS A 18 -25.247 32.384 18.103 1.00 0.46 O ATOM 264 CB LYS A 18 -24.417 34.308 15.467 1.00 0.62 C ATOM 265 CG LYS A 18 -24.140 34.433 13.964 1.00 0.79 C ATOM 266 CD LYS A 18 -22.967 35.392 13.734 1.00 0.95 C ATOM 267 CE LYS A 18 -23.474 36.839 13.724 1.00 1.14 C ATOM 268 NZ LYS A 18 -22.664 37.530 12.679 1.00 1.46 N ATOM 0 H LYS A 18 -26.478 33.176 15.031 1.00 0.38 H new ATOM 0 HA LYS A 18 -23.787 32.207 15.360 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -25.338 34.833 15.721 1.00 0.62 H new ATOM 0 HB3 LYS A 18 -23.614 34.780 16.034 1.00 0.62 H new ATOM 0 HG2 LYS A 18 -23.910 33.454 13.544 1.00 0.79 H new ATOM 0 HG3 LYS A 18 -25.028 34.800 13.450 1.00 0.79 H new ATOM 0 HD2 LYS A 18 -22.221 35.264 14.518 1.00 0.95 H new ATOM 0 HD3 LYS A 18 -22.477 35.162 12.788 1.00 0.95 H new ATOM 0 HE2 LYS A 18 -24.538 36.882 13.490 1.00 1.14 H new ATOM 0 HE3 LYS A 18 -23.343 37.309 14.699 1.00 1.14 H new ATOM 0 HZ1 LYS A 18 -22.956 38.526 12.616 1.00 1.46 H new ATOM 0 HZ2 LYS A 18 -21.656 37.480 12.931 1.00 1.46 H new ATOM 0 HZ3 LYS A 18 -22.814 37.066 11.760 1.00 1.46 H new ATOM 282 N PRO A 19 -23.078 32.803 17.789 1.00 0.56 N ATOM 283 CA PRO A 19 -22.792 32.644 19.245 1.00 0.57 C ATOM 284 C PRO A 19 -23.602 33.631 20.128 1.00 0.49 C ATOM 285 O PRO A 19 -23.823 33.349 21.290 1.00 0.51 O ATOM 286 CB PRO A 19 -21.274 32.831 19.352 1.00 0.71 C ATOM 287 CG PRO A 19 -20.883 33.597 18.138 1.00 0.77 C ATOM 288 CD PRO A 19 -21.859 33.210 17.062 1.00 0.73 C ATOM 0 HA PRO A 19 -23.104 31.671 19.625 1.00 0.57 H new ATOM 0 HB2 PRO A 19 -21.008 33.372 20.260 1.00 0.71 H new ATOM 0 HB3 PRO A 19 -20.762 31.870 19.392 1.00 0.71 H new ATOM 0 HG2 PRO A 19 -20.918 34.670 18.327 1.00 0.77 H new ATOM 0 HG3 PRO A 19 -19.862 33.359 17.840 1.00 0.77 H new ATOM 0 HD2 PRO A 19 -22.059 34.045 16.390 1.00 0.73 H new ATOM 0 HD3 PRO A 19 -21.472 32.395 16.451 1.00 0.73 H new ATOM 296 N PRO A 20 -24.063 34.727 19.551 1.00 0.46 N ATOM 297 CA PRO A 20 -24.899 35.662 20.366 1.00 0.44 C ATOM 298 C PRO A 20 -26.273 35.841 19.708 1.00 0.41 C ATOM 299 O PRO A 20 -26.411 35.738 18.504 1.00 0.43 O ATOM 300 CB PRO A 20 -24.130 36.977 20.351 1.00 0.56 C ATOM 301 CG PRO A 20 -23.328 36.914 19.107 1.00 0.63 C ATOM 302 CD PRO A 20 -22.962 35.472 18.924 1.00 0.59 C ATOM 0 HA PRO A 20 -25.072 35.297 21.378 1.00 0.44 H new ATOM 0 HB2 PRO A 20 -24.805 37.833 20.347 1.00 0.56 H new ATOM 0 HB3 PRO A 20 -23.494 37.077 21.231 1.00 0.56 H new ATOM 0 HG2 PRO A 20 -23.900 37.283 18.255 1.00 0.63 H new ATOM 0 HG3 PRO A 20 -22.436 37.536 19.186 1.00 0.63 H new ATOM 0 HD2 PRO A 20 -22.863 35.219 17.868 1.00 0.59 H new ATOM 0 HD3 PRO A 20 -22.008 35.242 19.398 1.00 0.59 H new ATOM 325 N LYS A 22 -29.058 33.948 19.510 1.00 0.30 N ATOM 326 CA LYS A 22 -29.406 32.768 18.656 1.00 0.27 C ATOM 327 C LYS A 22 -30.910 32.747 18.337 1.00 0.27 C ATOM 328 O LYS A 22 -31.667 31.961 18.876 1.00 0.34 O ATOM 329 CB LYS A 22 -28.997 31.548 19.487 1.00 0.31 C ATOM 330 CG LYS A 22 -27.472 31.431 19.489 1.00 0.42 C ATOM 331 CD LYS A 22 -27.036 30.371 20.502 1.00 0.42 C ATOM 332 CE LYS A 22 -25.623 29.879 20.160 1.00 0.50 C ATOM 333 NZ LYS A 22 -25.761 29.129 18.873 1.00 0.81 N ATOM 0 HA LYS A 22 -28.897 32.792 17.693 1.00 0.27 H new ATOM 0 HB2 LYS A 22 -29.368 31.647 20.507 1.00 0.31 H new ATOM 0 HB3 LYS A 22 -29.443 30.644 19.072 1.00 0.31 H new ATOM 0 HG2 LYS A 22 -27.117 31.164 18.494 1.00 0.42 H new ATOM 0 HG3 LYS A 22 -27.024 32.393 19.740 1.00 0.42 H new ATOM 0 HD2 LYS A 22 -27.053 30.788 21.509 1.00 0.42 H new ATOM 0 HD3 LYS A 22 -27.735 29.535 20.492 1.00 0.42 H new ATOM 0 HE2 LYS A 22 -24.931 30.715 20.055 1.00 0.50 H new ATOM 0 HE3 LYS A 22 -25.230 29.237 20.948 1.00 0.50 H new ATOM 0 HZ1 LYS A 22 -25.077 28.346 18.853 1.00 0.81 H new ATOM 0 HZ2 LYS A 22 -26.726 28.749 18.795 1.00 0.81 H new ATOM 0 HZ3 LYS A 22 -25.576 29.771 18.076 1.00 0.81 H new ATOM 347 N THR A 23 -31.339 33.620 17.461 1.00 0.26 N ATOM 348 CA THR A 23 -32.789 33.684 17.083 1.00 0.31 C ATOM 349 C THR A 23 -32.986 33.414 15.575 1.00 0.30 C ATOM 350 O THR A 23 -34.093 33.182 15.126 1.00 0.44 O ATOM 351 CB THR A 23 -33.214 35.116 17.440 1.00 0.40 C ATOM 352 OG1 THR A 23 -33.310 35.243 18.852 1.00 0.60 O ATOM 353 CG2 THR A 23 -34.574 35.434 16.815 1.00 0.54 C ATOM 0 H THR A 23 -30.743 34.298 16.986 1.00 0.26 H new ATOM 0 HA THR A 23 -33.382 32.930 17.601 1.00 0.31 H new ATOM 0 HB THR A 23 -32.469 35.812 17.053 1.00 0.40 H new ATOM 0 HG1 THR A 23 -33.579 36.157 19.081 1.00 0.60 H new ATOM 0 HG21 THR A 23 -34.865 36.452 17.075 1.00 0.54 H new ATOM 0 HG22 THR A 23 -34.507 35.341 15.731 1.00 0.54 H new ATOM 0 HG23 THR A 23 -35.320 34.736 17.193 1.00 0.54 H new ATOM 361 N CYS A 24 -31.930 33.456 14.795 1.00 0.23 N ATOM 362 CA CYS A 24 -32.059 33.218 13.318 1.00 0.25 C ATOM 363 C CYS A 24 -32.614 31.814 13.027 1.00 0.25 C ATOM 364 O CYS A 24 -33.730 31.667 12.562 1.00 0.31 O ATOM 365 CB CYS A 24 -30.636 33.359 12.770 1.00 0.28 C ATOM 366 SG CYS A 24 -30.150 35.104 12.791 1.00 0.38 S ATOM 0 H CYS A 24 -30.981 33.645 15.118 1.00 0.23 H new ATOM 0 HA CYS A 24 -32.752 33.920 12.855 1.00 0.25 H new ATOM 0 HB2 CYS A 24 -29.943 32.770 13.372 1.00 0.28 H new ATOM 0 HB3 CYS A 24 -30.586 32.969 11.753 1.00 0.28 H new ATOM 0 HG CYS A 24 -28.941 35.223 12.328 1.00 0.38 H new ATOM 372 N LEU A 25 -31.848 30.781 13.295 1.00 0.23 N ATOM 373 CA LEU A 25 -32.338 29.390 13.031 1.00 0.25 C ATOM 374 C LEU A 25 -33.375 28.997 14.079 1.00 0.26 C ATOM 375 O LEU A 25 -34.559 28.955 13.810 1.00 0.31 O ATOM 376 CB LEU A 25 -31.101 28.491 13.149 1.00 0.27 C ATOM 377 CG LEU A 25 -30.561 28.162 11.755 1.00 0.35 C ATOM 378 CD1 LEU A 25 -29.221 27.439 11.884 1.00 0.43 C ATOM 379 CD2 LEU A 25 -31.552 27.256 11.021 1.00 0.44 C ATOM 0 H LEU A 25 -30.907 30.842 13.684 1.00 0.23 H new ATOM 0 HA LEU A 25 -32.810 29.302 12.053 1.00 0.25 H new ATOM 0 HB2 LEU A 25 -30.332 28.991 13.738 1.00 0.27 H new ATOM 0 HB3 LEU A 25 -31.358 27.572 13.675 1.00 0.27 H new ATOM 0 HG LEU A 25 -30.427 29.087 11.194 1.00 0.35 H new ATOM 0 HD11 LEU A 25 -28.837 27.205 10.891 1.00 0.43 H new ATOM 0 HD12 LEU A 25 -28.511 28.080 12.406 1.00 0.43 H new ATOM 0 HD13 LEU A 25 -29.358 26.516 12.447 1.00 0.43 H new ATOM 0 HD21 LEU A 25 -31.166 27.023 10.029 1.00 0.44 H new ATOM 0 HD22 LEU A 25 -31.687 26.333 11.584 1.00 0.44 H new ATOM 0 HD23 LEU A 25 -32.510 27.766 10.927 1.00 0.44 H new ATOM 391 N LYS A 26 -32.918 28.718 15.270 1.00 0.27 N ATOM 392 CA LYS A 26 -33.825 28.326 16.391 1.00 0.31 C ATOM 393 C LYS A 26 -34.831 27.232 15.975 1.00 0.33 C ATOM 394 O LYS A 26 -35.926 27.161 16.505 1.00 0.45 O ATOM 395 CB LYS A 26 -34.547 29.620 16.770 1.00 0.35 C ATOM 396 CG LYS A 26 -34.376 29.880 18.267 1.00 0.44 C ATOM 397 CD LYS A 26 -35.749 30.093 18.913 1.00 0.54 C ATOM 398 CE LYS A 26 -36.308 28.750 19.399 1.00 0.66 C ATOM 399 NZ LYS A 26 -37.287 28.327 18.354 1.00 0.65 N ATOM 0 H LYS A 26 -31.929 28.746 15.520 1.00 0.27 H new ATOM 0 HA LYS A 26 -33.268 27.895 17.223 1.00 0.31 H new ATOM 0 HB2 LYS A 26 -34.144 30.455 16.197 1.00 0.35 H new ATOM 0 HB3 LYS A 26 -35.606 29.544 16.522 1.00 0.35 H new ATOM 0 HG2 LYS A 26 -33.869 29.037 18.737 1.00 0.44 H new ATOM 0 HG3 LYS A 26 -33.749 30.758 18.424 1.00 0.44 H new ATOM 0 HD2 LYS A 26 -35.664 30.786 19.750 1.00 0.54 H new ATOM 0 HD3 LYS A 26 -36.433 30.544 18.194 1.00 0.54 H new ATOM 0 HE2 LYS A 26 -35.514 28.013 19.515 1.00 0.66 H new ATOM 0 HE3 LYS A 26 -36.791 28.854 20.371 1.00 0.66 H new ATOM 0 HZ1 LYS A 26 -37.818 27.498 18.691 1.00 0.65 H new ATOM 0 HZ2 LYS A 26 -37.948 29.107 18.161 1.00 0.65 H new ATOM 0 HZ3 LYS A 26 -36.778 28.081 17.481 1.00 0.65 H new ATOM 413 N GLU A 27 -34.470 26.378 15.046 1.00 0.30 N ATOM 414 CA GLU A 27 -35.405 25.293 14.616 1.00 0.35 C ATOM 415 C GLU A 27 -34.628 23.990 14.377 1.00 0.37 C ATOM 416 O GLU A 27 -34.774 23.035 15.115 1.00 0.48 O ATOM 417 CB GLU A 27 -36.043 25.811 13.323 1.00 0.35 C ATOM 418 CG GLU A 27 -37.401 26.448 13.649 1.00 0.37 C ATOM 419 CD GLU A 27 -37.607 27.701 12.798 1.00 0.40 C ATOM 420 OE1 GLU A 27 -38.010 27.557 11.655 1.00 0.53 O ATOM 421 OE2 GLU A 27 -37.364 28.786 13.303 1.00 0.47 O ATOM 0 H GLU A 27 -33.569 26.387 14.568 1.00 0.30 H new ATOM 0 HA GLU A 27 -36.160 25.066 15.368 1.00 0.35 H new ATOM 0 HB2 GLU A 27 -35.389 26.543 12.849 1.00 0.35 H new ATOM 0 HB3 GLU A 27 -36.172 24.993 12.614 1.00 0.35 H new ATOM 0 HG2 GLU A 27 -38.202 25.734 13.459 1.00 0.37 H new ATOM 0 HG3 GLU A 27 -37.447 26.705 14.707 1.00 0.37 H new ATOM 428 N GLU A 28 -33.793 23.947 13.368 1.00 0.36 N ATOM 429 CA GLU A 28 -32.996 22.705 13.105 1.00 0.40 C ATOM 430 C GLU A 28 -31.656 22.758 13.863 1.00 0.41 C ATOM 431 O GLU A 28 -31.024 21.744 14.087 1.00 0.50 O ATOM 432 CB GLU A 28 -32.773 22.677 11.586 1.00 0.45 C ATOM 433 CG GLU A 28 -31.709 23.708 11.186 1.00 0.50 C ATOM 434 CD GLU A 28 -31.606 23.773 9.663 1.00 0.56 C ATOM 435 OE1 GLU A 28 -32.452 24.410 9.055 1.00 0.85 O ATOM 436 OE2 GLU A 28 -30.682 23.185 9.125 1.00 0.63 O ATOM 0 H GLU A 28 -33.628 24.714 12.716 1.00 0.36 H new ATOM 0 HA GLU A 28 -33.510 21.807 13.447 1.00 0.40 H new ATOM 0 HB2 GLU A 28 -32.459 21.680 11.276 1.00 0.45 H new ATOM 0 HB3 GLU A 28 -33.709 22.891 11.070 1.00 0.45 H new ATOM 0 HG2 GLU A 28 -31.970 24.688 11.585 1.00 0.50 H new ATOM 0 HG3 GLU A 28 -30.745 23.435 11.615 1.00 0.50 H new