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= -1.51 K(o=-1.5,f=-8.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= 1.1 (180deg=1.01) 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+ -141:sc= 1.95 (180deg=-2.43) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.925 31.379 10.534 1.00 0.30 N ATOM 240 CA GLY A 16 -27.998 30.528 11.342 1.00 0.33 C ATOM 241 C GLY A 16 -27.849 31.119 12.747 1.00 0.29 C ATOM 242 O GLY A 16 -27.594 32.297 12.914 1.00 0.37 O ATOM 0 HA2 GLY A 16 -28.384 29.510 11.404 1.00 0.33 H new ATOM 0 HA3 GLY A 16 -27.024 30.471 10.856 1.00 0.33 H new ATOM 246 N ASN A 17 -28.011 30.308 13.762 1.00 0.23 N ATOM 247 CA ASN A 17 -27.884 30.819 15.163 1.00 0.21 C ATOM 248 C ASN A 17 -26.410 31.050 15.523 1.00 0.21 C ATOM 249 O ASN A 17 -25.677 30.124 15.819 1.00 0.28 O ATOM 250 CB ASN A 17 -28.493 29.724 16.045 1.00 0.26 C ATOM 251 CG ASN A 17 -29.838 30.196 16.602 1.00 0.26 C ATOM 252 OD1 ASN A 17 -30.513 30.999 15.992 1.00 0.30 O ATOM 253 ND2 ASN A 17 -30.260 29.730 17.740 1.00 0.32 N ATOM 0 H ASN A 17 -28.226 29.314 13.682 1.00 0.23 H new ATOM 0 HA ASN A 17 -28.389 31.776 15.296 1.00 0.21 H new ATOM 0 HB2 ASN A 17 -28.629 28.811 15.465 1.00 0.26 H new ATOM 0 HB3 ASN A 17 -27.814 29.484 16.863 1.00 0.26 H new ATOM 0 HD21 ASN A 17 -31.156 30.039 18.117 1.00 0.32 H new ATOM 0 HD22 ASN A 17 -29.695 29.055 18.256 1.00 0.32 H new ATOM 260 N LYS A 18 -25.977 32.286 15.504 1.00 0.24 N ATOM 261 CA LYS A 18 -24.555 32.598 15.851 1.00 0.28 C ATOM 262 C LYS A 18 -24.358 32.536 17.375 1.00 0.28 C ATOM 263 O LYS A 18 -25.309 32.342 18.112 1.00 0.31 O ATOM 264 CB LYS A 18 -24.329 34.024 15.326 1.00 0.32 C ATOM 265 CG LYS A 18 -24.116 33.988 13.808 1.00 0.43 C ATOM 266 CD LYS A 18 -22.651 34.300 13.483 1.00 0.57 C ATOM 267 CE LYS A 18 -22.429 35.816 13.506 1.00 0.70 C ATOM 268 NZ LYS A 18 -22.392 36.227 12.070 1.00 0.91 N ATOM 0 H LYS A 18 -26.549 33.095 15.262 1.00 0.24 H new ATOM 0 HA LYS A 18 -23.851 31.889 15.416 1.00 0.28 H new ATOM 0 HB2 LYS A 18 -25.187 34.651 15.568 1.00 0.32 H new ATOM 0 HB3 LYS A 18 -23.462 34.468 15.814 1.00 0.32 H new ATOM 0 HG2 LYS A 18 -24.384 33.007 13.417 1.00 0.43 H new ATOM 0 HG3 LYS A 18 -24.769 34.714 13.322 1.00 0.43 H new ATOM 0 HD2 LYS A 18 -21.996 33.816 14.208 1.00 0.57 H new ATOM 0 HD3 LYS A 18 -22.393 33.900 12.503 1.00 0.57 H new ATOM 0 HE2 LYS A 18 -23.232 36.324 14.041 1.00 0.70 H new ATOM 0 HE3 LYS A 18 -21.498 36.070 14.013 1.00 0.70 H new ATOM 0 HZ1 LYS A 18 -22.243 37.254 12.007 1.00 0.91 H new ATOM 0 HZ2 LYS A 18 -21.614 35.734 11.588 1.00 0.91 H new ATOM 0 HZ3 LYS A 18 -23.294 35.979 11.615 1.00 0.91 H new ATOM 282 N PRO A 19 -23.125 32.702 17.804 1.00 0.32 N ATOM 283 CA PRO A 19 -22.870 32.653 19.273 1.00 0.35 C ATOM 284 C PRO A 19 -23.657 33.735 20.056 1.00 0.33 C ATOM 285 O PRO A 19 -23.912 33.556 21.234 1.00 0.38 O ATOM 286 CB PRO A 19 -21.348 32.795 19.396 1.00 0.40 C ATOM 287 CG PRO A 19 -20.911 33.444 18.131 1.00 0.39 C ATOM 288 CD PRO A 19 -21.875 32.989 17.071 1.00 0.37 C ATOM 0 HA PRO A 19 -23.224 31.725 19.723 1.00 0.35 H new ATOM 0 HB2 PRO A 19 -21.078 33.400 20.262 1.00 0.40 H new ATOM 0 HB3 PRO A 19 -20.871 31.823 19.525 1.00 0.40 H new ATOM 0 HG2 PRO A 19 -20.922 34.530 18.227 1.00 0.39 H new ATOM 0 HG3 PRO A 19 -19.890 33.156 17.878 1.00 0.39 H new ATOM 0 HD2 PRO A 19 -22.026 33.760 16.315 1.00 0.37 H new ATOM 0 HD3 PRO A 19 -21.506 32.103 16.553 1.00 0.37 H new ATOM 296 N PRO A 20 -24.069 34.793 19.383 1.00 0.31 N ATOM 297 CA PRO A 20 -24.886 35.821 20.098 1.00 0.34 C ATOM 298 C PRO A 20 -26.285 35.894 19.472 1.00 0.33 C ATOM 299 O PRO A 20 -26.467 35.587 18.309 1.00 0.30 O ATOM 300 CB PRO A 20 -24.133 37.128 19.882 1.00 0.40 C ATOM 301 CG PRO A 20 -23.370 36.905 18.633 1.00 0.39 C ATOM 302 CD PRO A 20 -22.990 35.456 18.635 1.00 0.35 C ATOM 0 HA PRO A 20 -25.019 35.597 21.156 1.00 0.34 H new ATOM 0 HB2 PRO A 20 -24.817 37.971 19.786 1.00 0.40 H new ATOM 0 HB3 PRO A 20 -23.471 37.349 20.719 1.00 0.40 H new ATOM 0 HG2 PRO A 20 -23.973 37.149 17.758 1.00 0.39 H new ATOM 0 HG3 PRO A 20 -22.485 37.540 18.597 1.00 0.39 H new ATOM 0 HD2 PRO A 20 -22.912 35.065 17.621 1.00 0.35 H new ATOM 0 HD3 PRO A 20 -22.022 35.300 19.112 1.00 0.35 H new ATOM 325 N LYS A 22 -29.187 34.021 19.678 1.00 0.32 N ATOM 326 CA LYS A 22 -29.546 32.716 19.032 1.00 0.32 C ATOM 327 C LYS A 22 -31.025 32.706 18.613 1.00 0.33 C ATOM 328 O LYS A 22 -31.839 31.993 19.171 1.00 0.38 O ATOM 329 CB LYS A 22 -29.274 31.658 20.108 1.00 0.36 C ATOM 330 CG LYS A 22 -27.775 31.346 20.159 1.00 0.37 C ATOM 331 CD LYS A 22 -27.095 32.231 21.210 1.00 0.43 C ATOM 332 CE LYS A 22 -26.212 31.368 22.114 1.00 0.39 C ATOM 333 NZ LYS A 22 -25.414 32.342 22.912 1.00 0.36 N ATOM 0 HA LYS A 22 -28.971 32.533 18.125 1.00 0.32 H new ATOM 0 HB2 LYS A 22 -29.614 32.018 21.079 1.00 0.36 H new ATOM 0 HB3 LYS A 22 -29.837 30.750 19.890 1.00 0.36 H new ATOM 0 HG2 LYS A 22 -27.621 30.294 20.401 1.00 0.37 H new ATOM 0 HG3 LYS A 22 -27.325 31.517 19.181 1.00 0.37 H new ATOM 0 HD2 LYS A 22 -26.493 32.997 20.721 1.00 0.43 H new ATOM 0 HD3 LYS A 22 -27.847 32.749 21.806 1.00 0.43 H new ATOM 0 HE2 LYS A 22 -26.813 30.727 22.759 1.00 0.39 H new ATOM 0 HE3 LYS A 22 -25.566 30.714 21.528 1.00 0.39 H new ATOM 0 HZ1 LYS A 22 -24.937 31.844 23.691 1.00 0.36 H new ATOM 0 HZ2 LYS A 22 -24.702 32.791 22.301 1.00 0.36 H new ATOM 0 HZ3 LYS A 22 -26.045 33.071 23.302 1.00 0.36 H new ATOM 347 N THR A 23 -31.370 33.497 17.629 1.00 0.32 N ATOM 348 CA THR A 23 -32.792 33.553 17.158 1.00 0.36 C ATOM 349 C THR A 23 -32.901 33.167 15.669 1.00 0.33 C ATOM 350 O THR A 23 -33.926 32.685 15.228 1.00 0.43 O ATOM 351 CB THR A 23 -33.217 35.013 17.365 1.00 0.44 C ATOM 352 OG1 THR A 23 -33.209 35.318 18.753 1.00 0.56 O ATOM 353 CG2 THR A 23 -34.625 35.226 16.808 1.00 0.54 C ATOM 0 H THR A 23 -30.727 34.110 17.128 1.00 0.32 H new ATOM 0 HA THR A 23 -33.426 32.853 17.703 1.00 0.36 H new ATOM 0 HB THR A 23 -32.519 35.667 16.842 1.00 0.44 H new ATOM 0 HG1 THR A 23 -33.479 36.251 18.884 1.00 0.56 H new ATOM 0 HG21 THR A 23 -34.922 36.264 16.957 1.00 0.54 H new ATOM 0 HG22 THR A 23 -34.633 34.996 15.743 1.00 0.54 H new ATOM 0 HG23 THR A 23 -35.324 34.570 17.326 1.00 0.54 H new ATOM 361 N CYS A 24 -31.859 33.388 14.897 1.00 0.27 N ATOM 362 CA CYS A 24 -31.893 33.049 13.432 1.00 0.29 C ATOM 363 C CYS A 24 -32.462 31.642 13.193 1.00 0.28 C ATOM 364 O CYS A 24 -33.449 31.476 12.502 1.00 0.37 O ATOM 365 CB CYS A 24 -30.432 33.114 12.986 1.00 0.30 C ATOM 366 SG CYS A 24 -29.961 34.837 12.696 1.00 0.43 S ATOM 0 H CYS A 24 -30.980 33.792 15.221 1.00 0.27 H new ATOM 0 HA CYS A 24 -32.534 33.733 12.876 1.00 0.29 H new ATOM 0 HB2 CYS A 24 -29.789 32.674 13.748 1.00 0.30 H new ATOM 0 HB3 CYS A 24 -30.293 32.530 12.076 1.00 0.30 H new ATOM 0 HG CYS A 24 -28.718 34.890 12.319 1.00 0.43 H new ATOM 372 N LEU A 25 -31.847 30.634 13.758 1.00 0.24 N ATOM 373 CA LEU A 25 -32.352 29.243 13.570 1.00 0.27 C ATOM 374 C LEU A 25 -33.501 28.972 14.549 1.00 0.28 C ATOM 375 O LEU A 25 -34.651 29.230 14.253 1.00 0.36 O ATOM 376 CB LEU A 25 -31.154 28.333 13.878 1.00 0.27 C ATOM 377 CG LEU A 25 -30.579 27.768 12.582 1.00 0.31 C ATOM 378 CD1 LEU A 25 -29.227 27.112 12.873 1.00 0.34 C ATOM 379 CD2 LEU A 25 -31.539 26.719 12.021 1.00 0.37 C ATOM 0 H LEU A 25 -31.015 30.716 14.342 1.00 0.24 H new ATOM 0 HA LEU A 25 -32.737 29.073 12.565 1.00 0.27 H new ATOM 0 HB2 LEU A 25 -30.387 28.896 14.411 1.00 0.27 H new ATOM 0 HB3 LEU A 25 -31.464 27.519 14.533 1.00 0.27 H new ATOM 0 HG LEU A 25 -30.448 28.571 11.857 1.00 0.31 H new ATOM 0 HD11 LEU A 25 -28.813 26.707 11.950 1.00 0.34 H new ATOM 0 HD12 LEU A 25 -28.543 27.855 13.282 1.00 0.34 H new ATOM 0 HD13 LEU A 25 -29.361 26.306 13.594 1.00 0.34 H new ATOM 0 HD21 LEU A 25 -31.133 26.312 11.095 1.00 0.37 H new ATOM 0 HD22 LEU A 25 -31.664 25.915 12.746 1.00 0.37 H new ATOM 0 HD23 LEU A 25 -32.506 27.181 11.821 1.00 0.37 H new ATOM 391 N LYS A 26 -33.182 28.459 15.711 1.00 0.27 N ATOM 392 CA LYS A 26 -34.217 28.155 16.742 1.00 0.29 C ATOM 393 C LYS A 26 -33.531 27.900 18.095 1.00 0.29 C ATOM 394 O LYS A 26 -32.396 28.285 18.301 1.00 0.39 O ATOM 395 CB LYS A 26 -34.907 26.880 16.241 1.00 0.35 C ATOM 396 CG LYS A 26 -36.152 27.250 15.428 1.00 0.39 C ATOM 397 CD LYS A 26 -37.410 26.676 16.092 1.00 0.44 C ATOM 398 CE LYS A 26 -37.251 25.163 16.302 1.00 0.45 C ATOM 399 NZ LYS A 26 -37.183 24.964 17.784 1.00 0.39 N ATOM 0 H LYS A 26 -32.228 28.234 15.992 1.00 0.27 H new ATOM 0 HA LYS A 26 -34.926 28.971 16.884 1.00 0.29 H new ATOM 0 HB2 LYS A 26 -34.219 26.300 15.626 1.00 0.35 H new ATOM 0 HB3 LYS A 26 -35.187 26.251 17.086 1.00 0.35 H new ATOM 0 HG2 LYS A 26 -36.236 28.334 15.351 1.00 0.39 H new ATOM 0 HG3 LYS A 26 -36.060 26.864 14.413 1.00 0.39 H new ATOM 0 HD2 LYS A 26 -37.582 27.168 17.049 1.00 0.44 H new ATOM 0 HD3 LYS A 26 -38.282 26.875 15.470 1.00 0.44 H new ATOM 0 HE2 LYS A 26 -38.091 24.618 15.872 1.00 0.45 H new ATOM 0 HE3 LYS A 26 -36.348 24.793 15.816 1.00 0.45 H new ATOM 0 HZ1 LYS A 26 -36.481 24.228 18.004 1.00 0.39 H new ATOM 0 HZ2 LYS A 26 -36.905 25.856 18.242 1.00 0.39 H new ATOM 0 HZ3 LYS A 26 -38.116 24.670 18.138 1.00 0.39 H new ATOM 413 N GLU A 27 -34.200 27.244 19.010 1.00 0.28 N ATOM 414 CA GLU A 27 -33.572 26.953 20.340 1.00 0.31 C ATOM 415 C GLU A 27 -32.403 25.959 20.180 1.00 0.31 C ATOM 416 O GLU A 27 -31.571 25.828 21.058 1.00 0.36 O ATOM 417 CB GLU A 27 -34.690 26.329 21.184 1.00 0.37 C ATOM 418 CG GLU A 27 -35.832 27.340 21.371 1.00 0.43 C ATOM 419 CD GLU A 27 -37.040 26.911 20.536 1.00 0.46 C ATOM 420 OE1 GLU A 27 -37.009 27.119 19.332 1.00 0.44 O ATOM 421 OE2 GLU A 27 -37.973 26.377 21.109 1.00 0.68 O ATOM 0 H GLU A 27 -35.152 26.897 18.896 1.00 0.28 H new ATOM 0 HA GLU A 27 -33.163 27.852 20.802 1.00 0.31 H new ATOM 0 HB2 GLU A 27 -35.066 25.429 20.697 1.00 0.37 H new ATOM 0 HB3 GLU A 27 -34.298 26.026 22.155 1.00 0.37 H new ATOM 0 HG2 GLU A 27 -36.108 27.401 22.424 1.00 0.43 H new ATOM 0 HG3 GLU A 27 -35.504 28.335 21.069 1.00 0.43 H new ATOM 428 N GLU A 28 -32.343 25.257 19.069 1.00 0.32 N ATOM 429 CA GLU A 28 -31.240 24.266 18.844 1.00 0.34 C ATOM 430 C GLU A 28 -29.883 24.973 18.707 1.00 0.32 C ATOM 431 O GLU A 28 -28.948 24.661 19.420 1.00 0.36 O ATOM 432 CB GLU A 28 -31.602 23.549 17.537 1.00 0.39 C ATOM 433 CG GLU A 28 -32.841 22.665 17.753 1.00 0.45 C ATOM 434 CD GLU A 28 -34.096 23.420 17.311 1.00 0.48 C ATOM 435 OE1 GLU A 28 -34.304 23.541 16.116 1.00 0.81 O ATOM 436 OE2 GLU A 28 -34.829 23.869 18.178 1.00 0.44 O ATOM 0 H GLU A 28 -33.015 25.330 18.305 1.00 0.32 H new ATOM 0 HA GLU A 28 -31.147 23.574 19.681 1.00 0.34 H new ATOM 0 HB2 GLU A 28 -31.798 24.280 16.753 1.00 0.39 H new ATOM 0 HB3 GLU A 28 -30.763 22.939 17.202 1.00 0.39 H new ATOM 0 HG2 GLU A 28 -32.743 21.740 17.186 1.00 0.45 H new ATOM 0 HG3 GLU A 28 -32.923 22.387 18.804 1.00 0.45 H new