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= -0.74 K(o=-0.74,f=-7.7!) 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+ -152:sc= 2.25 (180deg=1.41) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.825 32.033 11.003 1.00 0.33 N ATOM 240 CA GLY A 16 -29.209 30.890 11.879 1.00 0.35 C ATOM 241 C GLY A 16 -28.890 31.225 13.336 1.00 0.37 C ATOM 242 O GLY A 16 -29.108 32.334 13.791 1.00 0.50 O ATOM 0 HA2 GLY A 16 -30.272 30.677 11.770 1.00 0.35 H new ATOM 0 HA3 GLY A 16 -28.671 29.991 11.577 1.00 0.35 H new ATOM 246 N ASN A 17 -28.380 30.276 14.076 1.00 0.31 N ATOM 247 CA ASN A 17 -28.051 30.542 15.509 1.00 0.36 C ATOM 248 C ASN A 17 -26.560 30.874 15.668 1.00 0.47 C ATOM 249 O ASN A 17 -25.740 30.009 15.913 1.00 0.55 O ATOM 250 CB ASN A 17 -28.411 29.246 16.246 1.00 0.34 C ATOM 251 CG ASN A 17 -29.821 29.369 16.828 1.00 0.37 C ATOM 252 OD1 ASN A 17 -30.712 29.883 16.183 1.00 0.43 O ATOM 253 ND2 ASN A 17 -30.063 28.922 18.027 1.00 0.46 N ATOM 0 H ASN A 17 -28.177 29.330 13.752 1.00 0.31 H new ATOM 0 HA ASN A 17 -28.598 31.397 15.906 1.00 0.36 H new ATOM 0 HB2 ASN A 17 -28.360 28.399 15.562 1.00 0.34 H new ATOM 0 HB3 ASN A 17 -27.692 29.056 17.043 1.00 0.34 H new ATOM 0 HD21 ASN A 17 -31.000 29.004 18.422 1.00 0.46 H new ATOM 0 HD22 ASN A 17 -29.316 28.490 18.571 1.00 0.46 H new ATOM 260 N LYS A 18 -26.210 32.131 15.539 1.00 0.58 N ATOM 261 CA LYS A 18 -24.776 32.542 15.692 1.00 0.74 C ATOM 262 C LYS A 18 -24.381 32.509 17.179 1.00 0.73 C ATOM 263 O LYS A 18 -25.210 32.241 18.029 1.00 0.67 O ATOM 264 CB LYS A 18 -24.719 33.982 15.158 1.00 0.88 C ATOM 265 CG LYS A 18 -24.455 33.973 13.647 1.00 1.03 C ATOM 266 CD LYS A 18 -22.975 34.264 13.377 1.00 1.22 C ATOM 267 CE LYS A 18 -22.635 35.700 13.801 1.00 1.33 C ATOM 268 NZ LYS A 18 -22.816 36.531 12.573 1.00 1.54 N ATOM 0 H LYS A 18 -26.856 32.893 15.334 1.00 0.58 H new ATOM 0 HA LYS A 18 -24.093 31.881 15.159 1.00 0.74 H new ATOM 0 HB2 LYS A 18 -25.658 34.494 15.368 1.00 0.88 H new ATOM 0 HB3 LYS A 18 -23.932 34.537 15.669 1.00 0.88 H new ATOM 0 HG2 LYS A 18 -24.727 33.005 13.227 1.00 1.03 H new ATOM 0 HG3 LYS A 18 -25.078 34.720 13.155 1.00 1.03 H new ATOM 0 HD2 LYS A 18 -22.351 33.557 13.925 1.00 1.22 H new ATOM 0 HD3 LYS A 18 -22.757 34.128 12.318 1.00 1.22 H new ATOM 0 HE2 LYS A 18 -23.290 36.038 14.604 1.00 1.33 H new ATOM 0 HE3 LYS A 18 -21.613 35.768 14.174 1.00 1.33 H new ATOM 0 HZ1 LYS A 18 -22.600 37.525 12.791 1.00 1.54 H new ATOM 0 HZ2 LYS A 18 -22.175 36.193 11.827 1.00 1.54 H new ATOM 0 HZ3 LYS A 18 -23.800 36.455 12.244 1.00 1.54 H new ATOM 282 N PRO A 19 -23.127 32.800 17.453 1.00 0.84 N ATOM 283 CA PRO A 19 -22.709 32.798 18.882 1.00 0.88 C ATOM 284 C PRO A 19 -23.492 33.851 19.714 1.00 0.84 C ATOM 285 O PRO A 19 -23.643 33.680 20.909 1.00 0.88 O ATOM 286 CB PRO A 19 -21.196 33.037 18.836 1.00 1.06 C ATOM 287 CG PRO A 19 -20.935 33.680 17.520 1.00 1.11 C ATOM 288 CD PRO A 19 -21.993 33.166 16.581 1.00 1.02 C ATOM 0 HA PRO A 19 -22.936 31.862 19.391 1.00 0.88 H new ATOM 0 HB2 PRO A 19 -20.875 33.678 19.657 1.00 1.06 H new ATOM 0 HB3 PRO A 19 -20.648 32.100 18.931 1.00 1.06 H new ATOM 0 HG2 PRO A 19 -20.982 34.766 17.602 1.00 1.11 H new ATOM 0 HG3 PRO A 19 -19.938 33.431 17.156 1.00 1.11 H new ATOM 0 HD2 PRO A 19 -22.281 33.927 15.856 1.00 1.02 H new ATOM 0 HD3 PRO A 19 -21.635 32.306 16.015 1.00 1.02 H new ATOM 296 N PRO A 20 -24.019 34.869 19.053 1.00 0.82 N ATOM 297 CA PRO A 20 -24.845 35.863 19.803 1.00 0.86 C ATOM 298 C PRO A 20 -26.232 35.964 19.158 1.00 0.82 C ATOM 299 O PRO A 20 -26.388 35.744 17.970 1.00 0.76 O ATOM 300 CB PRO A 20 -24.097 37.180 19.654 1.00 1.01 C ATOM 301 CG PRO A 20 -23.329 37.021 18.398 1.00 1.04 C ATOM 302 CD PRO A 20 -22.954 35.572 18.320 1.00 0.96 C ATOM 0 HA PRO A 20 -24.988 35.590 20.849 1.00 0.86 H new ATOM 0 HB2 PRO A 20 -24.784 38.024 19.597 1.00 1.01 H new ATOM 0 HB3 PRO A 20 -23.438 37.362 20.503 1.00 1.01 H new ATOM 0 HG2 PRO A 20 -23.927 37.316 17.536 1.00 1.04 H new ATOM 0 HG3 PRO A 20 -22.441 37.654 18.401 1.00 1.04 H new ATOM 0 HD2 PRO A 20 -22.896 35.233 17.286 1.00 0.96 H new ATOM 0 HD3 PRO A 20 -21.978 35.391 18.770 1.00 0.96 H new ATOM 325 N LYS A 22 -28.710 34.011 19.009 1.00 0.73 N ATOM 326 CA LYS A 22 -29.038 32.774 18.228 1.00 0.63 C ATOM 327 C LYS A 22 -30.548 32.482 18.296 1.00 0.67 C ATOM 328 O LYS A 22 -30.991 31.559 18.953 1.00 0.74 O ATOM 329 CB LYS A 22 -28.213 31.645 18.875 1.00 0.67 C ATOM 330 CG LYS A 22 -28.527 31.525 20.373 1.00 0.79 C ATOM 331 CD LYS A 22 -27.252 31.785 21.188 1.00 0.86 C ATOM 332 CE LYS A 22 -26.789 30.487 21.863 1.00 0.91 C ATOM 333 NZ LYS A 22 -25.912 29.813 20.860 1.00 0.83 N ATOM 0 HA LYS A 22 -28.795 32.879 17.171 1.00 0.63 H new ATOM 0 HB2 LYS A 22 -28.430 30.700 18.377 1.00 0.67 H new ATOM 0 HB3 LYS A 22 -27.150 31.841 18.737 1.00 0.67 H new ATOM 0 HG2 LYS A 22 -29.301 32.240 20.651 1.00 0.79 H new ATOM 0 HG3 LYS A 22 -28.917 30.531 20.595 1.00 0.79 H new ATOM 0 HD2 LYS A 22 -26.466 32.167 20.537 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -27.441 32.549 21.942 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -26.245 30.695 22.784 1.00 0.91 H new ATOM 0 HE3 LYS A 22 -27.638 29.857 22.129 1.00 0.91 H new ATOM 0 HZ1 LYS A 22 -25.559 28.918 21.254 1.00 0.83 H new ATOM 0 HZ2 LYS A 22 -26.458 29.620 19.996 1.00 0.83 H new ATOM 0 HZ3 LYS A 22 -25.108 30.431 20.631 1.00 0.83 H new ATOM 347 N THR A 23 -31.337 33.282 17.623 1.00 0.69 N ATOM 348 CA THR A 23 -32.822 33.082 17.641 1.00 0.77 C ATOM 349 C THR A 23 -33.393 32.917 16.218 1.00 0.69 C ATOM 350 O THR A 23 -34.572 32.670 16.050 1.00 0.76 O ATOM 351 CB THR A 23 -33.372 34.357 18.294 1.00 0.92 C ATOM 352 OG1 THR A 23 -32.908 34.440 19.634 1.00 1.00 O ATOM 353 CG2 THR A 23 -34.899 34.328 18.291 1.00 1.09 C ATOM 0 H THR A 23 -31.016 34.069 17.059 1.00 0.69 H new ATOM 0 HA THR A 23 -33.099 32.176 18.179 1.00 0.77 H new ATOM 0 HB THR A 23 -33.027 35.223 17.729 1.00 0.92 H new ATOM 0 HG1 THR A 23 -33.257 35.255 20.051 1.00 1.00 H new ATOM 0 HG21 THR A 23 -35.281 35.237 18.756 1.00 1.09 H new ATOM 0 HG22 THR A 23 -35.260 34.267 17.264 1.00 1.09 H new ATOM 0 HG23 THR A 23 -35.248 33.460 18.850 1.00 1.09 H new ATOM 361 N CYS A 24 -32.581 33.050 15.195 1.00 0.60 N ATOM 362 CA CYS A 24 -33.106 32.901 13.797 1.00 0.56 C ATOM 363 C CYS A 24 -33.453 31.434 13.507 1.00 0.51 C ATOM 364 O CYS A 24 -34.583 31.107 13.198 1.00 0.60 O ATOM 365 CB CYS A 24 -31.975 33.378 12.882 1.00 0.52 C ATOM 366 SG CYS A 24 -31.674 35.142 13.154 1.00 0.67 S ATOM 0 H CYS A 24 -31.584 33.254 15.265 1.00 0.60 H new ATOM 0 HA CYS A 24 -34.018 33.477 13.644 1.00 0.56 H new ATOM 0 HB2 CYS A 24 -31.067 32.809 13.083 1.00 0.52 H new ATOM 0 HB3 CYS A 24 -32.238 33.201 11.839 1.00 0.52 H new ATOM 0 HG CYS A 24 -30.712 35.543 12.377 1.00 0.67 H new ATOM 372 N LEU A 25 -32.490 30.552 13.611 1.00 0.43 N ATOM 373 CA LEU A 25 -32.759 29.102 13.349 1.00 0.44 C ATOM 374 C LEU A 25 -33.508 28.489 14.530 1.00 0.55 C ATOM 375 O LEU A 25 -34.548 27.883 14.373 1.00 0.62 O ATOM 376 CB LEU A 25 -31.377 28.450 13.228 1.00 0.40 C ATOM 377 CG LEU A 25 -31.036 28.214 11.757 1.00 0.38 C ATOM 378 CD1 LEU A 25 -29.615 27.657 11.646 1.00 0.43 C ATOM 379 CD2 LEU A 25 -32.020 27.208 11.163 1.00 0.48 C ATOM 0 H LEU A 25 -31.527 30.773 13.866 1.00 0.43 H new ATOM 0 HA LEU A 25 -33.366 28.957 12.455 1.00 0.44 H new ATOM 0 HB2 LEU A 25 -30.623 29.090 13.686 1.00 0.40 H new ATOM 0 HB3 LEU A 25 -31.364 27.504 13.769 1.00 0.40 H new ATOM 0 HG LEU A 25 -31.102 29.156 11.213 1.00 0.38 H new ATOM 0 HD11 LEU A 25 -29.371 27.488 10.597 1.00 0.43 H new ATOM 0 HD12 LEU A 25 -28.910 28.371 12.072 1.00 0.43 H new ATOM 0 HD13 LEU A 25 -29.550 26.714 12.190 1.00 0.43 H new ATOM 0 HD21 LEU A 25 -31.778 27.039 10.114 1.00 0.48 H new ATOM 0 HD22 LEU A 25 -31.951 26.266 11.708 1.00 0.48 H new ATOM 0 HD23 LEU A 25 -33.034 27.600 11.243 1.00 0.48 H new ATOM 391 N LYS A 26 -32.949 28.655 15.703 1.00 0.61 N ATOM 392 CA LYS A 26 -33.537 28.115 16.977 1.00 0.76 C ATOM 393 C LYS A 26 -34.191 26.727 16.799 1.00 0.82 C ATOM 394 O LYS A 26 -35.179 26.419 17.444 1.00 0.95 O ATOM 395 CB LYS A 26 -34.561 29.172 17.428 1.00 0.84 C ATOM 396 CG LYS A 26 -35.811 29.127 16.540 1.00 0.86 C ATOM 397 CD LYS A 26 -37.071 29.134 17.414 1.00 1.03 C ATOM 398 CE LYS A 26 -38.049 28.063 16.915 1.00 1.05 C ATOM 399 NZ LYS A 26 -37.668 26.816 17.641 1.00 1.10 N ATOM 0 H LYS A 26 -32.074 29.162 15.838 1.00 0.61 H new ATOM 0 HA LYS A 26 -32.760 27.951 17.723 1.00 0.76 H new ATOM 0 HB2 LYS A 26 -34.840 28.996 18.467 1.00 0.84 H new ATOM 0 HB3 LYS A 26 -34.112 30.164 17.383 1.00 0.84 H new ATOM 0 HG2 LYS A 26 -35.820 29.984 15.866 1.00 0.86 H new ATOM 0 HG3 LYS A 26 -35.794 28.232 15.918 1.00 0.86 H new ATOM 0 HD2 LYS A 26 -36.806 28.943 18.454 1.00 1.03 H new ATOM 0 HD3 LYS A 26 -37.543 30.116 17.381 1.00 1.03 H new ATOM 0 HE2 LYS A 26 -39.081 28.343 17.127 1.00 1.05 H new ATOM 0 HE3 LYS A 26 -37.970 27.930 15.836 1.00 1.05 H new ATOM 0 HZ1 LYS A 26 -37.920 25.988 17.064 1.00 1.10 H new ATOM 0 HZ2 LYS A 26 -36.643 26.816 17.817 1.00 1.10 H new ATOM 0 HZ3 LYS A 26 -38.175 26.773 18.548 1.00 1.10 H new ATOM 413 N GLU A 27 -33.647 25.887 15.952 1.00 0.77 N ATOM 414 CA GLU A 27 -34.241 24.526 15.753 1.00 0.86 C ATOM 415 C GLU A 27 -33.132 23.476 15.589 1.00 0.92 C ATOM 416 O GLU A 27 -32.996 22.579 16.400 1.00 1.06 O ATOM 417 CB GLU A 27 -35.072 24.635 14.471 1.00 0.79 C ATOM 418 CG GLU A 27 -36.413 25.325 14.770 1.00 0.81 C ATOM 419 CD GLU A 27 -37.432 24.300 15.278 1.00 0.97 C ATOM 420 OE1 GLU A 27 -37.660 23.320 14.587 1.00 1.07 O ATOM 421 OE2 GLU A 27 -37.976 24.521 16.349 1.00 1.08 O ATOM 0 H GLU A 27 -32.819 26.084 15.390 1.00 0.77 H new ATOM 0 HA GLU A 27 -34.846 24.215 16.605 1.00 0.86 H new ATOM 0 HB2 GLU A 27 -34.522 25.201 13.719 1.00 0.79 H new ATOM 0 HB3 GLU A 27 -35.249 23.642 14.057 1.00 0.79 H new ATOM 0 HG2 GLU A 27 -36.270 26.107 15.516 1.00 0.81 H new ATOM 0 HG3 GLU A 27 -36.791 25.809 13.869 1.00 0.81 H new ATOM 428 N GLU A 28 -32.343 23.578 14.547 1.00 0.88 N ATOM 429 CA GLU A 28 -31.245 22.581 14.327 1.00 1.00 C ATOM 430 C GLU A 28 -29.985 22.983 15.106 1.00 1.04 C ATOM 431 O GLU A 28 -29.378 22.170 15.776 1.00 1.24 O ATOM 432 CB GLU A 28 -30.967 22.608 12.820 1.00 1.00 C ATOM 433 CG GLU A 28 -32.191 22.085 12.054 1.00 0.95 C ATOM 434 CD GLU A 28 -33.035 23.261 11.555 1.00 1.01 C ATOM 435 OE1 GLU A 28 -32.469 24.164 10.964 1.00 1.07 O ATOM 436 OE2 GLU A 28 -34.233 23.237 11.773 1.00 1.21 O ATOM 0 H GLU A 28 -32.411 24.308 13.838 1.00 0.88 H new ATOM 0 HA GLU A 28 -31.529 21.587 14.673 1.00 1.00 H new ATOM 0 HB2 GLU A 28 -30.735 23.625 12.502 1.00 1.00 H new ATOM 0 HB3 GLU A 28 -30.095 21.996 12.591 1.00 1.00 H new ATOM 0 HG2 GLU A 28 -31.869 21.473 11.211 1.00 0.95 H new ATOM 0 HG3 GLU A 28 -32.790 21.445 12.702 1.00 0.95 H new