USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 84 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 10 LYS NZ :NH3+ 156:sc= -0.053 (180deg=-0.39) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 165 N LYS A 10 42.378 16.009 0.464 1.00 0.00 N ATOM 166 CA LYS A 10 42.711 17.417 0.678 1.00 0.00 C ATOM 167 C LYS A 10 41.978 18.295 -0.333 1.00 0.00 C ATOM 168 O LYS A 10 41.953 19.519 -0.208 1.00 0.00 O ATOM 169 CB LYS A 10 44.225 17.621 0.533 1.00 0.00 C ATOM 170 CG LYS A 10 44.976 16.500 1.263 1.00 0.00 C ATOM 171 CD LYS A 10 44.545 16.449 2.734 1.00 0.00 C ATOM 172 CE LYS A 10 45.549 15.619 3.539 1.00 0.00 C ATOM 173 NZ LYS A 10 46.824 16.377 3.675 1.00 0.00 N ATOM 0 HA LYS A 10 42.401 17.700 1.684 1.00 0.00 H new ATOM 0 HB2 LYS A 10 44.500 17.628 -0.522 1.00 0.00 H new ATOM 0 HB3 LYS A 10 44.511 18.589 0.944 1.00 0.00 H new ATOM 0 HG2 LYS A 10 44.773 15.543 0.783 1.00 0.00 H new ATOM 0 HG3 LYS A 10 46.051 16.668 1.196 1.00 0.00 H new ATOM 0 HD2 LYS A 10 44.485 17.459 3.140 1.00 0.00 H new ATOM 0 HD3 LYS A 10 43.550 16.013 2.816 1.00 0.00 H new ATOM 0 HE2 LYS A 10 45.142 15.392 4.524 1.00 0.00 H new ATOM 0 HE3 LYS A 10 45.731 14.666 3.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 47.339 16.043 4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 47.409 16.228 2.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 46.616 17.391 3.778 1.00 0.00 H new ATOM 187 N ILE A 11 41.390 17.654 -1.342 1.00 0.00 N ATOM 188 CA ILE A 11 40.658 18.364 -2.395 1.00 0.00 C ATOM 189 C ILE A 11 39.392 17.596 -2.764 1.00 0.00 C ATOM 190 O ILE A 11 38.346 18.185 -3.008 1.00 0.00 O ATOM 191 CB ILE A 11 41.529 18.497 -3.656 1.00 0.00 C ATOM 192 CG1 ILE A 11 42.927 18.987 -3.255 1.00 0.00 C ATOM 193 CG2 ILE A 11 40.891 19.493 -4.633 1.00 0.00 C ATOM 194 CD1 ILE A 11 43.796 19.179 -4.504 1.00 0.00 C ATOM 0 H ILE A 11 41.405 16.640 -1.454 1.00 0.00 H new ATOM 0 HA ILE A 11 40.399 19.353 -2.018 1.00 0.00 H new ATOM 0 HB ILE A 11 41.607 17.526 -4.145 1.00 0.00 H new ATOM 0 HG12 ILE A 11 42.849 19.927 -2.709 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.395 18.267 -2.584 1.00 0.00 H new ATOM 0 HG21 ILE A 11 41.515 19.580 -5.523 1.00 0.00 H new ATOM 0 HG22 ILE A 11 39.900 19.139 -4.918 1.00 0.00 H new ATOM 0 HG23 ILE A 11 40.804 20.468 -4.154 1.00 0.00 H new ATOM 0 HD11 ILE A 11 44.786 19.527 -4.209 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.888 18.230 -5.033 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.333 19.917 -5.160 1.00 0.00 H new ATOM 206 N ILE A 12 39.510 16.279 -2.807 1.00 0.00 N ATOM 207 CA ILE A 12 38.379 15.422 -3.145 1.00 0.00 C ATOM 208 C ILE A 12 37.448 15.341 -1.957 1.00 0.00 C ATOM 209 O ILE A 12 36.575 16.189 -1.799 1.00 0.00 O ATOM 210 CB ILE A 12 38.882 14.016 -3.476 1.00 0.00 C ATOM 211 CG1 ILE A 12 39.850 14.084 -4.678 1.00 0.00 C ATOM 212 CG2 ILE A 12 37.693 13.103 -3.804 1.00 0.00 C ATOM 213 CD1 ILE A 12 40.675 12.785 -4.800 1.00 0.00 C ATOM 0 H ILE A 12 40.377 15.777 -2.612 1.00 0.00 H new ATOM 0 HA ILE A 12 37.854 15.836 -4.006 1.00 0.00 H new ATOM 0 HB ILE A 12 39.411 13.607 -2.615 1.00 0.00 H new ATOM 0 HG12 ILE A 12 39.285 14.247 -5.596 1.00 0.00 H new ATOM 0 HG13 ILE A 12 40.521 14.935 -4.561 1.00 0.00 H new ATOM 0 HG21 ILE A 12 38.056 12.103 -4.039 1.00 0.00 H new ATOM 0 HG22 ILE A 12 37.024 13.053 -2.945 1.00 0.00 H new ATOM 0 HG23 ILE A 12 37.152 13.503 -4.662 1.00 0.00 H new ATOM 0 HD11 ILE A 12 41.348 12.860 -5.654 1.00 0.00 H new ATOM 0 HD12 ILE A 12 41.258 12.637 -3.891 1.00 0.00 H new ATOM 0 HD13 ILE A 12 40.003 11.939 -4.941 1.00 0.00 H new ATOM 225 N GLY A 13 37.693 14.370 -1.065 1.00 0.00 N ATOM 226 CA GLY A 13 36.917 14.276 0.152 1.00 0.00 C ATOM 227 C GLY A 13 37.124 15.559 0.915 1.00 0.00 C ATOM 228 O GLY A 13 36.490 15.827 1.935 1.00 0.00 O ATOM 0 H GLY A 13 38.413 13.656 -1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 13 35.861 14.130 -0.076 1.00 0.00 H new ATOM 0 HA3 GLY A 13 37.236 13.420 0.746 1.00 0.00 H new ATOM 232 N GLY A 14 38.026 16.363 0.353 1.00 0.00 N ATOM 233 CA GLY A 14 38.362 17.661 0.895 1.00 0.00 C ATOM 234 C GLY A 14 37.359 18.696 0.440 1.00 0.00 C ATOM 235 O GLY A 14 36.868 19.490 1.241 1.00 0.00 O ATOM 0 H GLY A 14 38.541 16.123 -0.494 1.00 0.00 H new ATOM 0 HA2 GLY A 14 38.378 17.615 1.984 1.00 0.00 H new ATOM 0 HA3 GLY A 14 39.363 17.949 0.573 1.00 0.00 H new ATOM 239 N ALA A 15 37.016 18.664 -0.855 1.00 0.00 N ATOM 240 CA ALA A 15 36.018 19.593 -1.384 1.00 0.00 C ATOM 241 C ALA A 15 34.651 18.967 -1.193 1.00 0.00 C ATOM 242 O ALA A 15 33.716 19.229 -1.948 1.00 0.00 O ATOM 243 CB ALA A 15 36.259 19.872 -2.862 1.00 0.00 C ATOM 0 H ALA A 15 37.407 18.018 -1.540 1.00 0.00 H new ATOM 0 HA ALA A 15 36.085 20.543 -0.854 1.00 0.00 H new ATOM 0 HB1 ALA A 15 35.503 20.566 -3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 15 37.248 20.311 -2.993 1.00 0.00 H new ATOM 0 HB3 ALA A 15 36.199 18.939 -3.423 1.00 0.00 H new ATOM 249 N ALA A 16 34.570 18.112 -0.174 1.00 0.00 N ATOM 250 CA ALA A 16 33.343 17.397 0.147 1.00 0.00 C ATOM 251 C ALA A 16 33.159 16.228 -0.815 1.00 0.00 C ATOM 252 O ALA A 16 32.038 15.927 -1.227 1.00 0.00 O ATOM 253 CB ALA A 16 32.136 18.341 0.095 1.00 0.00 C ATOM 0 H ALA A 16 35.351 17.899 0.447 1.00 0.00 H new ATOM 0 HA ALA A 16 33.418 17.007 1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 16 31.230 17.786 0.338 1.00 0.00 H new ATOM 0 HB2 ALA A 16 32.273 19.147 0.816 1.00 0.00 H new ATOM 0 HB3 ALA A 16 32.046 18.762 -0.906 1.00 0.00 H new ATOM 259 N LEU A 17 34.263 15.565 -1.174 1.00 0.00 N ATOM 260 CA LEU A 17 34.172 14.431 -2.092 1.00 0.00 C ATOM 261 C LEU A 17 33.469 14.861 -3.385 1.00 0.00 C ATOM 262 O LEU A 17 32.994 14.026 -4.153 1.00 0.00 O ATOM 263 CB LEU A 17 33.400 13.276 -1.400 1.00 0.00 C ATOM 264 CG LEU A 17 34.041 11.912 -1.710 1.00 0.00 C ATOM 265 CD1 LEU A 17 33.311 10.820 -0.927 1.00 0.00 C ATOM 266 CD2 LEU A 17 33.934 11.614 -3.207 1.00 0.00 C ATOM 0 H LEU A 17 35.205 15.787 -0.852 1.00 0.00 H new ATOM 0 HA LEU A 17 35.172 14.082 -2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.388 13.438 -0.322 1.00 0.00 H new ATOM 0 HB3 LEU A 17 32.363 13.277 -1.734 1.00 0.00 H new ATOM 0 HG LEU A 17 35.092 11.936 -1.421 1.00 0.00 H new ATOM 0 HD11 LEU A 17 33.763 9.852 -1.145 1.00 0.00 H new ATOM 0 HD12 LEU A 17 33.388 11.025 0.141 1.00 0.00 H new ATOM 0 HD13 LEU A 17 32.261 10.804 -1.218 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.390 10.647 -3.419 1.00 0.00 H new ATOM 0 HD22 LEU A 17 32.884 11.592 -3.500 1.00 0.00 H new ATOM 0 HD23 LEU A 17 34.452 12.390 -3.770 1.00 0.00 H new ATOM 278 N ASP A 18 33.410 16.171 -3.612 1.00 0.00 N ATOM 279 CA ASP A 18 32.766 16.707 -4.808 1.00 0.00 C ATOM 280 C ASP A 18 31.321 16.223 -4.909 1.00 0.00 C ATOM 281 O ASP A 18 30.390 16.946 -4.552 1.00 0.00 O ATOM 282 CB ASP A 18 33.545 16.287 -6.057 1.00 0.00 C ATOM 283 CG ASP A 18 32.906 16.923 -7.294 1.00 0.00 C ATOM 284 OD1 ASP A 18 32.275 17.957 -7.145 1.00 0.00 O ATOM 285 OD2 ASP A 18 33.058 16.366 -8.368 1.00 0.00 O ATOM 0 H ASP A 18 33.798 16.878 -2.987 1.00 0.00 H new ATOM 0 HA ASP A 18 32.762 17.795 -4.736 1.00 0.00 H new ATOM 0 HB2 ASP A 18 34.586 16.598 -5.971 1.00 0.00 H new ATOM 0 HB3 ASP A 18 33.544 15.201 -6.151 1.00 0.00 H new ATOM 290 N HIS A 19 31.137 14.999 -5.398 1.00 0.00 N ATOM 291 CA HIS A 19 29.799 14.437 -5.540 1.00 0.00 C ATOM 292 C HIS A 19 29.018 14.574 -4.237 1.00 0.00 C ATOM 293 O HIS A 19 27.979 15.233 -4.190 1.00 0.00 O ATOM 294 CB HIS A 19 29.890 12.960 -5.929 1.00 0.00 C ATOM 295 CG HIS A 19 28.507 12.406 -6.124 1.00 0.00 C ATOM 296 ND1 HIS A 19 28.060 11.278 -5.452 1.00 0.00 N ATOM 297 CD2 HIS A 19 27.458 12.813 -6.911 1.00 0.00 C ATOM 298 CE1 HIS A 19 26.794 11.048 -5.844 1.00 0.00 C ATOM 299 NE2 HIS A 19 26.377 11.953 -6.733 1.00 0.00 N ATOM 0 H HIS A 19 31.892 14.383 -5.700 1.00 0.00 H new ATOM 0 HA HIS A 19 29.277 14.987 -6.323 1.00 0.00 H new ATOM 0 HB2 HIS A 19 30.470 12.850 -6.845 1.00 0.00 H new ATOM 0 HB3 HIS A 19 30.411 12.400 -5.153 1.00 0.00 H new ATOM 0 HD2 HIS A 19 27.469 13.670 -7.568 1.00 0.00 H new ATOM 0 HE1 HIS A 19 26.188 10.230 -5.483 1.00 0.00 H new ATOM 0 HE2 HIS A 19 25.464 12.004 -7.184 1.00 0.00 H new ATOM 307 N LEU A 20 29.524 13.948 -3.180 1.00 0.00 N ATOM 308 CA LEU A 20 28.863 14.010 -1.881 1.00 0.00 C ATOM 309 C LEU A 20 29.774 13.449 -0.791 1.00 0.00 C ATOM 310 O LEU A 20 29.800 12.241 -0.552 1.00 0.00 O ATOM 311 CB LEU A 20 27.553 13.209 -1.925 1.00 0.00 C ATOM 312 CG LEU A 20 26.680 13.530 -0.683 1.00 0.00 C ATOM 313 CD1 LEU A 20 25.849 14.802 -0.915 1.00 0.00 C ATOM 314 CD2 LEU A 20 25.722 12.363 -0.409 1.00 0.00 C ATOM 0 H LEU A 20 30.382 13.396 -3.196 1.00 0.00 H new ATOM 0 HA LEU A 20 28.643 15.052 -1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 20 27.003 13.449 -2.835 1.00 0.00 H new ATOM 0 HB3 LEU A 20 27.773 12.142 -1.957 1.00 0.00 H new ATOM 0 HG LEU A 20 27.343 13.684 0.168 1.00 0.00 H new ATOM 0 HD11 LEU A 20 25.245 15.008 -0.032 1.00 0.00 H new ATOM 0 HD12 LEU A 20 26.516 15.643 -1.102 1.00 0.00 H new ATOM 0 HD13 LEU A 20 25.196 14.658 -1.776 1.00 0.00 H new ATOM 0 HD21 LEU A 20 25.110 12.592 0.464 1.00 0.00 H new ATOM 0 HD22 LEU A 20 25.077 12.211 -1.274 1.00 0.00 H new ATOM 0 HD23 LEU A 20 26.297 11.456 -0.222 1.00 0.00 H new