USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 67 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 HIS :FLIP no HD1:sc= -1.67! C(o=-4.8!,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.591 -0.759 -2.873 1.00 0.00 N ATOM 256 CA ALA A 16 6.907 -0.250 -3.249 1.00 0.00 C ATOM 257 C ALA A 16 7.674 0.268 -2.036 1.00 0.00 C ATOM 258 O ALA A 16 8.852 -0.032 -1.863 1.00 0.00 O ATOM 259 CB ALA A 16 6.760 0.876 -4.281 1.00 0.00 C ATOM 0 HA ALA A 16 7.471 -1.076 -3.682 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.747 1.249 -4.555 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.257 0.492 -5.169 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.171 1.687 -3.853 1.00 0.00 H new ATOM 265 N LEU A 17 6.992 1.043 -1.209 1.00 0.00 N ATOM 266 CA LEU A 17 7.595 1.631 -0.012 1.00 0.00 C ATOM 267 C LEU A 17 8.589 0.673 0.612 1.00 0.00 C ATOM 268 O LEU A 17 9.696 1.055 0.999 1.00 0.00 O ATOM 269 CB LEU A 17 6.480 2.013 0.986 1.00 0.00 C ATOM 270 CG LEU A 17 6.676 1.335 2.355 1.00 0.00 C ATOM 271 CD1 LEU A 17 6.058 2.210 3.444 1.00 0.00 C ATOM 272 CD2 LEU A 17 5.984 -0.038 2.358 1.00 0.00 C ATOM 0 H LEU A 17 6.010 1.285 -1.342 1.00 0.00 H new ATOM 0 HA LEU A 17 8.142 2.532 -0.287 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.465 3.095 1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.512 1.727 0.575 1.00 0.00 H new ATOM 0 HG LEU A 17 7.742 1.205 2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.195 1.733 4.415 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.545 3.185 3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.993 2.336 3.249 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.125 -0.514 3.328 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.918 0.091 2.169 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.417 -0.666 1.579 1.00 0.00 H new ATOM 284 N HIS A 18 8.185 -0.569 0.702 1.00 0.00 N ATOM 285 CA HIS A 18 9.038 -1.600 1.278 1.00 0.00 C ATOM 286 C HIS A 18 10.180 -1.920 0.336 1.00 0.00 C ATOM 287 O HIS A 18 11.351 -1.842 0.708 1.00 0.00 O ATOM 288 CB HIS A 18 8.214 -2.851 1.578 1.00 0.00 C ATOM 289 CG HIS A 18 7.827 -3.548 0.308 1.00 0.00 C ATOM 290 ND1 HIS A 18 7.024 -3.161 -0.731 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 8.282 -4.814 -0.010 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 6.983 -4.169 -1.689 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 7.758 -5.144 -1.204 1.00 0.00 N flip ATOM 0 H HIS A 18 7.273 -0.899 0.387 1.00 0.00 H new ATOM 0 HA HIS A 18 9.460 -1.233 2.213 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.789 -3.528 2.210 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.318 -2.577 2.136 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.938 -5.426 0.591 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.442 -4.165 -2.623 1.00 0.00 H new ATOM 0 HE2 HIS A 18 7.931 -6.029 -1.681 1.00 0.00 H new ATOM 302 N LEU A 19 9.825 -2.252 -0.888 1.00 0.00 N ATOM 303 CA LEU A 19 10.820 -2.564 -1.905 1.00 0.00 C ATOM 304 C LEU A 19 11.769 -1.389 -2.039 1.00 0.00 C ATOM 305 O LEU A 19 12.949 -1.543 -2.353 1.00 0.00 O ATOM 306 CB LEU A 19 10.139 -2.837 -3.249 1.00 0.00 C ATOM 307 CG LEU A 19 10.825 -4.014 -3.955 1.00 0.00 C ATOM 308 CD1 LEU A 19 12.309 -3.702 -4.180 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.700 -5.278 -3.096 1.00 0.00 C ATOM 0 H LEU A 19 8.858 -2.314 -1.207 1.00 0.00 H new ATOM 0 HA LEU A 19 11.372 -3.456 -1.610 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.084 -3.061 -3.093 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.186 -1.948 -3.877 1.00 0.00 H new ATOM 0 HG LEU A 19 10.341 -4.175 -4.918 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.786 -4.544 -4.682 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.403 -2.810 -4.799 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.794 -3.530 -3.219 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.189 -6.111 -3.601 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.176 -5.110 -2.130 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.646 -5.513 -2.945 1.00 0.00 H new ATOM 321 N ALA A 20 11.231 -0.211 -1.771 1.00 0.00 N ATOM 322 CA ALA A 20 12.016 1.013 -1.836 1.00 0.00 C ATOM 323 C ALA A 20 13.092 0.970 -0.774 1.00 0.00 C ATOM 324 O ALA A 20 14.287 0.970 -1.074 1.00 0.00 O ATOM 325 CB ALA A 20 11.123 2.240 -1.623 1.00 0.00 C ATOM 0 H ALA A 20 10.255 -0.075 -1.507 1.00 0.00 H new ATOM 0 HA ALA A 20 12.473 1.089 -2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.729 3.145 -1.675 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.357 2.271 -2.398 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.647 2.178 -0.644 1.00 0.00 H new ATOM 331 N LEU A 21 12.661 0.912 0.473 1.00 0.00 N ATOM 332 CA LEU A 21 13.603 0.848 1.583 1.00 0.00 C ATOM 333 C LEU A 21 14.533 -0.338 1.385 1.00 0.00 C ATOM 334 O LEU A 21 15.728 -0.277 1.695 1.00 0.00 O ATOM 335 CB LEU A 21 12.855 0.705 2.915 1.00 0.00 C ATOM 336 CG LEU A 21 13.385 1.725 3.925 1.00 0.00 C ATOM 337 CD1 LEU A 21 14.911 1.638 4.002 1.00 0.00 C ATOM 338 CD2 LEU A 21 12.975 3.133 3.488 1.00 0.00 C ATOM 0 H LEU A 21 11.678 0.908 0.744 1.00 0.00 H new ATOM 0 HA LEU A 21 14.183 1.770 1.610 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.787 0.856 2.760 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.981 -0.305 3.306 1.00 0.00 H new ATOM 0 HG LEU A 21 12.965 1.509 4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 21 15.281 2.367 4.723 1.00 0.00 H new ATOM 0 HD12 LEU A 21 15.203 0.636 4.317 1.00 0.00 H new ATOM 0 HD13 LEU A 21 15.337 1.849 3.021 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.352 3.861 4.206 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.393 3.345 2.504 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.888 3.198 3.442 1.00 0.00 H new ATOM 350 N ALA A 22 13.971 -1.407 0.855 1.00 0.00 N ATOM 351 CA ALA A 22 14.737 -2.619 0.592 1.00 0.00 C ATOM 352 C ALA A 22 15.905 -2.306 -0.325 1.00 0.00 C ATOM 353 O ALA A 22 17.040 -2.713 -0.072 1.00 0.00 O ATOM 354 CB ALA A 22 13.846 -3.677 -0.058 1.00 0.00 C ATOM 0 H ALA A 22 12.986 -1.465 0.596 1.00 0.00 H new ATOM 0 HA ALA A 22 15.115 -3.004 1.539 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.430 -4.577 -0.249 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.019 -3.916 0.610 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.453 -3.293 -0.999 1.00 0.00 H new ATOM 360 N LEU A 23 15.612 -1.577 -1.388 1.00 0.00 N ATOM 361 CA LEU A 23 16.635 -1.195 -2.357 1.00 0.00 C ATOM 362 C LEU A 23 17.469 -0.049 -1.810 1.00 0.00 C ATOM 363 O LEU A 23 18.685 0.008 -2.004 1.00 0.00 O ATOM 364 CB LEU A 23 15.975 -0.765 -3.674 1.00 0.00 C ATOM 365 CG LEU A 23 16.054 -1.906 -4.694 1.00 0.00 C ATOM 366 CD1 LEU A 23 17.486 -2.014 -5.222 1.00 0.00 C ATOM 367 CD2 LEU A 23 15.652 -3.230 -4.028 1.00 0.00 C ATOM 0 H LEU A 23 14.676 -1.236 -1.605 1.00 0.00 H new ATOM 0 HA LEU A 23 17.281 -2.053 -2.541 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.934 -0.495 -3.498 1.00 0.00 H new ATOM 0 HB3 LEU A 23 16.472 0.121 -4.068 1.00 0.00 H new ATOM 0 HG LEU A 23 15.373 -1.700 -5.519 1.00 0.00 H new ATOM 0 HD11 LEU A 23 17.546 -2.825 -5.948 1.00 0.00 H new ATOM 0 HD12 LEU A 23 17.769 -1.077 -5.701 1.00 0.00 H new ATOM 0 HD13 LEU A 23 18.165 -2.218 -4.394 1.00 0.00 H new ATOM 0 HD21 LEU A 23 15.710 -4.037 -4.758 1.00 0.00 H new ATOM 0 HD22 LEU A 23 16.328 -3.441 -3.200 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.632 -3.153 -3.653 1.00 0.00 H new