USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 51 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 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0394 X(o=-0.039,f=-0.0053) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 0.851 7.902 -11.506 1.00 0.00 N ATOM 46 CA PRO A 4 -0.251 7.514 -10.643 1.00 0.00 C ATOM 47 C PRO A 4 0.132 6.314 -9.773 1.00 0.00 C ATOM 48 O PRO A 4 -0.370 5.210 -9.976 1.00 0.00 O ATOM 49 CB PRO A 4 -1.405 7.218 -11.587 1.00 0.00 C ATOM 50 CG PRO A 4 -0.779 7.002 -12.955 1.00 0.00 C ATOM 51 CD PRO A 4 0.654 7.505 -12.897 1.00 0.00 C ATOM 0 HA PRO A 4 -0.525 8.295 -9.933 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.956 6.334 -11.265 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.114 8.045 -11.608 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.802 5.946 -13.223 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.341 7.537 -13.721 1.00 0.00 H new ATOM 0 HD2 PRO A 4 1.359 6.727 -13.191 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.806 8.345 -13.574 1.00 0.00 H new ATOM 59 N PHE A 5 1.016 6.573 -8.820 1.00 0.00 N ATOM 60 CA PHE A 5 1.471 5.529 -7.918 1.00 0.00 C ATOM 61 C PHE A 5 0.730 5.599 -6.581 1.00 0.00 C ATOM 62 O PHE A 5 1.354 5.696 -5.526 1.00 0.00 O ATOM 63 CB PHE A 5 2.962 5.768 -7.673 1.00 0.00 C ATOM 64 CG PHE A 5 3.875 5.124 -8.719 1.00 0.00 C ATOM 65 CD1 PHE A 5 4.065 5.730 -9.922 1.00 0.00 C ATOM 66 CD2 PHE A 5 4.497 3.946 -8.446 1.00 0.00 C ATOM 67 CE1 PHE A 5 4.911 5.133 -10.892 1.00 0.00 C ATOM 68 CE2 PHE A 5 5.344 3.349 -9.417 1.00 0.00 C ATOM 69 CZ PHE A 5 5.534 3.954 -10.619 1.00 0.00 C ATOM 0 H PHE A 5 1.429 7.491 -8.653 1.00 0.00 H new ATOM 0 HA PHE A 5 1.282 4.549 -8.357 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.149 6.842 -7.654 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.225 5.381 -6.688 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.572 6.666 -10.139 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.347 3.465 -7.491 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.061 5.614 -11.847 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.838 2.413 -9.200 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.179 3.500 -11.357 1.00 0.00 H new ATOM 257 N GLN A 18 0.557 0.114 -3.235 1.00 0.00 N ATOM 258 CA GLN A 18 1.188 0.841 -2.146 1.00 0.00 C ATOM 259 C GLN A 18 2.708 0.677 -2.208 1.00 0.00 C ATOM 260 O GLN A 18 3.428 1.215 -1.369 1.00 0.00 O ATOM 261 CB GLN A 18 0.642 0.383 -0.793 1.00 0.00 C ATOM 262 CG GLN A 18 -0.111 1.516 -0.092 1.00 0.00 C ATOM 263 CD GLN A 18 0.028 1.409 1.428 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.711 0.704 2.096 1.00 0.00 O ATOM 265 NE2 GLN A 18 1.011 2.146 1.935 1.00 0.00 N ATOM 0 HA GLN A 18 0.952 1.899 -2.257 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.025 -0.468 -0.935 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.463 0.043 -0.162 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.276 2.478 -0.429 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.165 1.482 -0.368 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.593 2.714 1.319 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.184 2.144 2.940 1.00 0.00 H new ATOM 274 N HIS A 19 3.150 -0.069 -3.210 1.00 0.00 N ATOM 275 CA HIS A 19 4.571 -0.310 -3.393 1.00 0.00 C ATOM 276 C HIS A 19 5.115 -1.099 -2.201 1.00 0.00 C ATOM 277 O HIS A 19 5.326 -2.307 -2.296 1.00 0.00 O ATOM 278 CB HIS A 19 5.319 1.004 -3.625 1.00 0.00 C ATOM 279 CG HIS A 19 6.285 0.964 -4.786 1.00 0.00 C ATOM 280 ND1 HIS A 19 7.638 1.217 -4.644 1.00 0.00 N ATOM 281 CD2 HIS A 19 6.079 0.698 -6.108 1.00 0.00 C ATOM 282 CE1 HIS A 19 8.211 1.105 -5.834 1.00 0.00 C ATOM 283 NE2 HIS A 19 7.243 0.784 -6.740 1.00 0.00 N ATOM 0 H HIS A 19 2.549 -0.514 -3.903 1.00 0.00 H new ATOM 0 HA HIS A 19 4.729 -0.914 -4.287 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.593 1.798 -3.797 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.866 1.264 -2.719 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.130 0.458 -6.563 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.260 1.244 -6.049 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.390 0.635 -7.738 1.00 0.00 H new ATOM 291 N GLY A 20 5.326 -0.384 -1.105 1.00 0.00 N ATOM 292 CA GLY A 20 5.842 -1.003 0.105 1.00 0.00 C ATOM 293 C GLY A 20 7.296 -1.442 -0.082 1.00 0.00 C ATOM 294 O GLY A 20 7.601 -2.633 -0.024 1.00 0.00 O ATOM 0 H GLY A 20 5.149 0.618 -1.030 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.774 -0.300 0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.229 -1.865 0.367 1.00 0.00 H new ATOM 298 N ARG A 21 8.155 -0.457 -0.300 1.00 0.00 N ATOM 299 CA ARG A 21 9.569 -0.727 -0.494 1.00 0.00 C ATOM 300 C ARG A 21 10.008 -1.907 0.376 1.00 0.00 C ATOM 301 O ARG A 21 10.095 -1.785 1.597 1.00 0.00 O ATOM 302 CB ARG A 21 10.417 0.498 -0.145 1.00 0.00 C ATOM 303 CG ARG A 21 11.718 0.511 -0.950 1.00 0.00 C ATOM 304 CD ARG A 21 12.608 1.684 -0.533 1.00 0.00 C ATOM 305 NE ARG A 21 13.456 1.294 0.615 1.00 0.00 N ATOM 306 CZ ARG A 21 14.054 2.173 1.447 1.00 0.00 C ATOM 307 NH1 ARG A 21 13.902 3.502 1.265 1.00 0.00 N ATOM 308 NH2 ARG A 21 14.791 1.713 2.441 1.00 0.00 N ATOM 0 H ARG A 21 7.899 0.529 -0.347 1.00 0.00 H new ATOM 0 HA ARG A 21 9.719 -0.971 -1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.850 1.407 -0.348 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.645 0.496 0.921 1.00 0.00 H new ATOM 0 HG2 ARG A 21 12.252 -0.427 -0.800 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.491 0.582 -2.014 1.00 0.00 H new ATOM 0 HD2 ARG A 21 13.234 1.991 -1.370 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.991 2.542 -0.265 1.00 0.00 H new ATOM 0 HE ARG A 21 13.598 0.299 0.789 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.332 3.849 0.494 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.358 4.159 1.899 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.902 0.707 2.571 1.00 0.00 H new ATOM 0 HH22 ARG A 21 15.250 2.363 3.079 1.00 0.00 H new ATOM 321 N ALA A 22 10.274 -3.023 -0.288 1.00 0.00 N ATOM 322 CA ALA A 22 10.702 -4.224 0.410 1.00 0.00 C ATOM 323 C ALA A 22 9.518 -4.809 1.183 1.00 0.00 C ATOM 324 O ALA A 22 8.878 -4.109 1.966 1.00 0.00 O ATOM 325 CB ALA A 22 11.887 -3.891 1.320 1.00 0.00 C ATOM 0 H ALA A 22 10.201 -3.121 -1.301 1.00 0.00 H new ATOM 0 HA ALA A 22 11.038 -4.981 -0.299 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.208 -4.792 1.844 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.711 -3.508 0.718 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.587 -3.136 2.047 1.00 0.00 H new