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= -1.01 K(o=-1,f=-4.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 140:sc= 1.16 (180deg=1) 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+ 175:sc= 1.3 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.732 31.121 10.583 1.00 0.29 N ATOM 240 CA GLY A 16 -28.011 30.246 11.555 1.00 0.30 C ATOM 241 C GLY A 16 -27.903 30.951 12.909 1.00 0.27 C ATOM 242 O GLY A 16 -27.669 32.143 12.982 1.00 0.33 O ATOM 0 HA2 GLY A 16 -28.541 29.300 11.669 1.00 0.30 H new ATOM 0 HA3 GLY A 16 -27.016 30.011 11.177 1.00 0.30 H new ATOM 246 N ASN A 17 -28.067 30.222 13.984 1.00 0.26 N ATOM 247 CA ASN A 17 -27.971 30.847 15.341 1.00 0.26 C ATOM 248 C ASN A 17 -26.511 31.212 15.652 1.00 0.28 C ATOM 249 O ASN A 17 -25.721 30.374 16.044 1.00 0.37 O ATOM 250 CB ASN A 17 -28.490 29.779 16.313 1.00 0.29 C ATOM 251 CG ASN A 17 -29.988 29.988 16.567 1.00 0.28 C ATOM 252 OD1 ASN A 17 -30.649 30.705 15.843 1.00 0.37 O ATOM 253 ND2 ASN A 17 -30.557 29.386 17.573 1.00 0.39 N ATOM 0 H ASN A 17 -28.263 29.221 13.982 1.00 0.26 H new ATOM 0 HA ASN A 17 -28.548 31.769 15.415 1.00 0.26 H new ATOM 0 HB2 ASN A 17 -28.317 28.785 15.901 1.00 0.29 H new ATOM 0 HB3 ASN A 17 -27.942 29.834 17.253 1.00 0.29 H new ATOM 0 HD21 ASN A 17 -31.553 29.518 17.749 1.00 0.39 H new ATOM 0 HD22 ASN A 17 -30.006 28.783 18.184 1.00 0.39 H new ATOM 260 N LYS A 18 -26.154 32.461 15.471 1.00 0.29 N ATOM 261 CA LYS A 18 -24.747 32.902 15.746 1.00 0.35 C ATOM 262 C LYS A 18 -24.418 32.761 17.242 1.00 0.36 C ATOM 263 O LYS A 18 -25.292 32.492 18.046 1.00 0.39 O ATOM 264 CB LYS A 18 -24.708 34.377 15.322 1.00 0.43 C ATOM 265 CG LYS A 18 -24.533 34.476 13.802 1.00 0.55 C ATOM 266 CD LYS A 18 -23.121 34.971 13.475 1.00 0.70 C ATOM 267 CE LYS A 18 -23.040 36.486 13.695 1.00 0.84 C ATOM 268 NZ LYS A 18 -23.111 37.083 12.328 1.00 1.32 N ATOM 0 H LYS A 18 -26.778 33.198 15.143 1.00 0.29 H new ATOM 0 HA LYS A 18 -24.015 32.299 15.208 1.00 0.35 H new ATOM 0 HB2 LYS A 18 -25.628 34.876 15.625 1.00 0.43 H new ATOM 0 HB3 LYS A 18 -23.888 34.888 15.826 1.00 0.43 H new ATOM 0 HG2 LYS A 18 -24.703 33.502 13.343 1.00 0.55 H new ATOM 0 HG3 LYS A 18 -25.274 35.158 13.385 1.00 0.55 H new ATOM 0 HD2 LYS A 18 -22.392 34.463 14.106 1.00 0.70 H new ATOM 0 HD3 LYS A 18 -22.871 34.730 12.442 1.00 0.70 H new ATOM 0 HE2 LYS A 18 -23.860 36.838 14.322 1.00 0.84 H new ATOM 0 HE3 LYS A 18 -22.113 36.762 14.198 1.00 0.84 H new ATOM 0 HZ1 LYS A 18 -23.061 38.119 12.399 1.00 1.32 H new ATOM 0 HZ2 LYS A 18 -22.315 36.736 11.756 1.00 1.32 H new ATOM 0 HZ3 LYS A 18 -24.007 36.810 11.876 1.00 1.32 H new ATOM 282 N PRO A 19 -23.156 32.948 17.568 1.00 0.40 N ATOM 283 CA PRO A 19 -22.761 32.827 19.000 1.00 0.47 C ATOM 284 C PRO A 19 -23.551 33.793 19.922 1.00 0.48 C ATOM 285 O PRO A 19 -23.732 33.490 21.087 1.00 0.56 O ATOM 286 CB PRO A 19 -21.249 33.079 18.997 1.00 0.54 C ATOM 287 CG PRO A 19 -20.976 33.836 17.746 1.00 0.53 C ATOM 288 CD PRO A 19 -22.014 33.399 16.749 1.00 0.48 C ATOM 0 HA PRO A 19 -23.000 31.848 19.416 1.00 0.47 H new ATOM 0 HB2 PRO A 19 -20.944 33.648 19.875 1.00 0.54 H new ATOM 0 HB3 PRO A 19 -20.694 32.141 19.017 1.00 0.54 H new ATOM 0 HG2 PRO A 19 -21.034 34.910 17.922 1.00 0.53 H new ATOM 0 HG3 PRO A 19 -19.972 33.627 17.377 1.00 0.53 H new ATOM 0 HD2 PRO A 19 -22.299 34.219 16.090 1.00 0.48 H new ATOM 0 HD3 PRO A 19 -21.640 32.595 16.115 1.00 0.48 H new ATOM 296 N PRO A 20 -24.044 34.888 19.376 1.00 0.45 N ATOM 297 CA PRO A 20 -24.863 35.800 20.230 1.00 0.51 C ATOM 298 C PRO A 20 -26.291 35.882 19.679 1.00 0.46 C ATOM 299 O PRO A 20 -26.510 35.790 18.486 1.00 0.41 O ATOM 300 CB PRO A 20 -24.173 37.152 20.123 1.00 0.62 C ATOM 301 CG PRO A 20 -23.464 37.095 18.825 1.00 0.60 C ATOM 302 CD PRO A 20 -23.030 35.671 18.654 1.00 0.51 C ATOM 0 HA PRO A 20 -24.935 35.458 21.262 1.00 0.51 H new ATOM 0 HB2 PRO A 20 -24.893 37.970 20.148 1.00 0.62 H new ATOM 0 HB3 PRO A 20 -23.480 37.312 20.949 1.00 0.62 H new ATOM 0 HG2 PRO A 20 -24.118 37.404 18.009 1.00 0.60 H new ATOM 0 HG3 PRO A 20 -22.606 37.768 18.819 1.00 0.60 H new ATOM 0 HD2 PRO A 20 -22.989 35.392 17.601 1.00 0.51 H new ATOM 0 HD3 PRO A 20 -22.034 35.507 19.066 1.00 0.51 H new ATOM 325 N LYS A 22 -29.094 33.792 19.682 1.00 0.38 N ATOM 326 CA LYS A 22 -29.435 32.604 18.832 1.00 0.36 C ATOM 327 C LYS A 22 -30.930 32.605 18.465 1.00 0.31 C ATOM 328 O LYS A 22 -31.696 31.778 18.923 1.00 0.38 O ATOM 329 CB LYS A 22 -29.088 31.388 19.699 1.00 0.48 C ATOM 330 CG LYS A 22 -27.622 31.002 19.482 1.00 0.57 C ATOM 331 CD LYS A 22 -26.778 31.497 20.660 1.00 0.74 C ATOM 332 CE LYS A 22 -25.468 30.707 20.716 1.00 0.89 C ATOM 333 NZ LYS A 22 -24.735 31.254 21.895 1.00 0.72 N ATOM 0 HA LYS A 22 -28.889 32.605 17.889 1.00 0.36 H new ATOM 0 HB2 LYS A 22 -29.262 31.617 20.750 1.00 0.48 H new ATOM 0 HB3 LYS A 22 -29.737 30.550 19.444 1.00 0.48 H new ATOM 0 HG2 LYS A 22 -27.531 29.920 19.386 1.00 0.57 H new ATOM 0 HG3 LYS A 22 -27.255 31.436 18.552 1.00 0.57 H new ATOM 0 HD2 LYS A 22 -26.569 32.561 20.550 1.00 0.74 H new ATOM 0 HD3 LYS A 22 -27.329 31.375 21.593 1.00 0.74 H new ATOM 0 HE2 LYS A 22 -25.656 29.639 20.829 1.00 0.89 H new ATOM 0 HE3 LYS A 22 -24.892 30.834 19.800 1.00 0.89 H new ATOM 0 HZ1 LYS A 22 -24.273 30.476 22.408 1.00 0.72 H new ATOM 0 HZ2 LYS A 22 -24.015 31.932 21.572 1.00 0.72 H new ATOM 0 HZ3 LYS A 22 -25.405 31.736 22.527 1.00 0.72 H new ATOM 347 N THR A 23 -31.345 33.535 17.643 1.00 0.26 N ATOM 348 CA THR A 23 -32.788 33.608 17.240 1.00 0.29 C ATOM 349 C THR A 23 -32.955 33.445 15.716 1.00 0.27 C ATOM 350 O THR A 23 -34.048 33.215 15.237 1.00 0.33 O ATOM 351 CB THR A 23 -33.245 35.002 17.691 1.00 0.37 C ATOM 352 OG1 THR A 23 -33.411 35.012 19.103 1.00 0.53 O ATOM 353 CG2 THR A 23 -34.576 35.361 17.028 1.00 0.50 C ATOM 0 H THR A 23 -30.747 34.251 17.231 1.00 0.26 H new ATOM 0 HA THR A 23 -33.377 32.809 17.691 1.00 0.29 H new ATOM 0 HB THR A 23 -32.490 35.732 17.400 1.00 0.37 H new ATOM 0 HG1 THR A 23 -33.701 35.902 19.392 1.00 0.53 H new ATOM 0 HG21 THR A 23 -34.890 36.352 17.356 1.00 0.50 H new ATOM 0 HG22 THR A 23 -34.455 35.358 15.945 1.00 0.50 H new ATOM 0 HG23 THR A 23 -35.332 34.629 17.311 1.00 0.50 H new ATOM 361 N CYS A 24 -31.893 33.572 14.953 1.00 0.24 N ATOM 362 CA CYS A 24 -32.007 33.435 13.462 1.00 0.27 C ATOM 363 C CYS A 24 -32.563 32.054 13.076 1.00 0.26 C ATOM 364 O CYS A 24 -33.721 31.929 12.726 1.00 0.33 O ATOM 365 CB CYS A 24 -30.582 33.621 12.929 1.00 0.30 C ATOM 366 SG CYS A 24 -30.115 35.366 13.051 1.00 0.41 S ATOM 0 H CYS A 24 -30.952 33.764 15.297 1.00 0.24 H new ATOM 0 HA CYS A 24 -32.695 34.168 13.041 1.00 0.27 H new ATOM 0 HB2 CYS A 24 -29.886 33.006 13.500 1.00 0.30 H new ATOM 0 HB3 CYS A 24 -30.524 33.290 11.892 1.00 0.30 H new ATOM 0 HG CYS A 24 -28.906 35.524 12.601 1.00 0.41 H new ATOM 372 N LEU A 25 -31.754 31.018 13.133 1.00 0.26 N ATOM 373 CA LEU A 25 -32.249 29.652 12.763 1.00 0.29 C ATOM 374 C LEU A 25 -33.430 29.258 13.647 1.00 0.29 C ATOM 375 O LEU A 25 -34.514 28.996 13.168 1.00 0.32 O ATOM 376 CB LEU A 25 -31.074 28.703 13.026 1.00 0.33 C ATOM 377 CG LEU A 25 -30.617 28.063 11.713 1.00 0.40 C ATOM 378 CD1 LEU A 25 -29.443 27.121 11.984 1.00 0.49 C ATOM 379 CD2 LEU A 25 -31.770 27.263 11.104 1.00 0.50 C ATOM 0 H LEU A 25 -30.776 31.061 13.419 1.00 0.26 H new ATOM 0 HA LEU A 25 -32.585 29.617 11.727 1.00 0.29 H new ATOM 0 HB2 LEU A 25 -30.248 29.250 13.481 1.00 0.33 H new ATOM 0 HB3 LEU A 25 -31.372 27.929 13.734 1.00 0.33 H new ATOM 0 HG LEU A 25 -30.308 28.846 11.021 1.00 0.40 H new ATOM 0 HD11 LEU A 25 -29.118 26.666 11.048 1.00 0.49 H new ATOM 0 HD12 LEU A 25 -28.617 27.684 12.419 1.00 0.49 H new ATOM 0 HD13 LEU A 25 -29.755 26.341 12.678 1.00 0.49 H new ATOM 0 HD21 LEU A 25 -31.443 26.808 10.169 1.00 0.50 H new ATOM 0 HD22 LEU A 25 -32.078 26.482 11.799 1.00 0.50 H new ATOM 0 HD23 LEU A 25 -32.611 27.928 10.909 1.00 0.50 H new ATOM 391 N LYS A 26 -33.192 29.219 14.936 1.00 0.33 N ATOM 392 CA LYS A 26 -34.239 28.844 15.949 1.00 0.38 C ATOM 393 C LYS A 26 -35.192 27.733 15.449 1.00 0.37 C ATOM 394 O LYS A 26 -36.356 27.703 15.804 1.00 0.44 O ATOM 395 CB LYS A 26 -35.001 30.147 16.240 1.00 0.43 C ATOM 396 CG LYS A 26 -35.811 30.581 15.013 1.00 0.43 C ATOM 397 CD LYS A 26 -37.078 31.313 15.463 1.00 0.50 C ATOM 398 CE LYS A 26 -38.251 30.328 15.513 1.00 0.64 C ATOM 399 NZ LYS A 26 -38.843 30.353 14.143 1.00 0.60 N ATOM 0 H LYS A 26 -32.284 29.439 15.345 1.00 0.33 H new ATOM 0 HA LYS A 26 -33.778 28.425 16.843 1.00 0.38 H new ATOM 0 HB2 LYS A 26 -35.667 30.003 17.091 1.00 0.43 H new ATOM 0 HB3 LYS A 26 -34.298 30.933 16.515 1.00 0.43 H new ATOM 0 HG2 LYS A 26 -35.209 31.232 14.380 1.00 0.43 H new ATOM 0 HG3 LYS A 26 -36.076 29.710 14.414 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -36.923 31.759 16.445 1.00 0.50 H new ATOM 0 HD3 LYS A 26 -37.303 32.128 14.775 1.00 0.50 H new ATOM 0 HE2 LYS A 26 -37.913 29.326 15.777 1.00 0.64 H new ATOM 0 HE3 LYS A 26 -38.983 30.626 16.264 1.00 0.64 H new ATOM 0 HZ1 LYS A 26 -39.598 29.640 14.078 1.00 0.60 H new ATOM 0 HZ2 LYS A 26 -39.239 31.296 13.953 1.00 0.60 H new ATOM 0 HZ3 LYS A 26 -38.105 30.140 13.442 1.00 0.60 H new ATOM 413 N GLU A 27 -34.704 26.820 14.642 1.00 0.35 N ATOM 414 CA GLU A 27 -35.572 25.716 14.125 1.00 0.37 C ATOM 415 C GLU A 27 -34.722 24.468 13.836 1.00 0.40 C ATOM 416 O GLU A 27 -34.743 23.945 12.742 1.00 0.43 O ATOM 417 CB GLU A 27 -36.170 26.268 12.826 1.00 0.37 C ATOM 418 CG GLU A 27 -37.541 26.898 13.095 1.00 0.38 C ATOM 419 CD GLU A 27 -37.859 27.910 11.992 1.00 0.39 C ATOM 420 OE1 GLU A 27 -38.387 27.501 10.970 1.00 0.47 O ATOM 421 OE2 GLU A 27 -37.568 29.080 12.187 1.00 0.46 O ATOM 0 H GLU A 27 -33.737 26.793 14.318 1.00 0.35 H new ATOM 0 HA GLU A 27 -36.341 25.420 14.839 1.00 0.37 H new ATOM 0 HB2 GLU A 27 -35.499 27.012 12.396 1.00 0.37 H new ATOM 0 HB3 GLU A 27 -36.268 25.466 12.094 1.00 0.37 H new ATOM 0 HG2 GLU A 27 -38.309 26.125 13.127 1.00 0.38 H new ATOM 0 HG3 GLU A 27 -37.543 27.390 14.067 1.00 0.38 H new ATOM 428 N GLU A 28 -33.975 24.000 14.815 1.00 0.44 N ATOM 429 CA GLU A 28 -33.098 22.785 14.637 1.00 0.49 C ATOM 430 C GLU A 28 -32.500 22.704 13.214 1.00 0.46 C ATOM 431 O GLU A 28 -32.740 21.767 12.475 1.00 0.54 O ATOM 432 CB GLU A 28 -33.996 21.572 14.951 1.00 0.58 C ATOM 433 CG GLU A 28 -35.207 21.522 14.006 1.00 0.63 C ATOM 434 CD GLU A 28 -35.988 20.228 14.242 1.00 0.94 C ATOM 435 OE1 GLU A 28 -35.679 19.244 13.589 1.00 1.23 O ATOM 436 OE2 GLU A 28 -36.883 20.243 15.070 1.00 1.24 O ATOM 0 H GLU A 28 -33.934 24.414 15.746 1.00 0.44 H new ATOM 0 HA GLU A 28 -32.235 22.823 15.302 1.00 0.49 H new ATOM 0 HB2 GLU A 28 -33.418 20.653 14.855 1.00 0.58 H new ATOM 0 HB3 GLU A 28 -34.339 21.627 15.984 1.00 0.58 H new ATOM 0 HG2 GLU A 28 -35.851 22.384 14.178 1.00 0.63 H new ATOM 0 HG3 GLU A 28 -34.875 21.574 12.969 1.00 0.63 H new