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= -2.45! C(o=-6.9!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.431 -0.946 -2.877 1.00 0.00 N ATOM 256 CA ALA A 16 6.641 -0.356 -3.422 1.00 0.00 C ATOM 257 C ALA A 16 7.489 0.301 -2.338 1.00 0.00 C ATOM 258 O ALA A 16 8.707 0.145 -2.311 1.00 0.00 O ATOM 259 CB ALA A 16 6.279 0.692 -4.469 1.00 0.00 C ATOM 0 HA ALA A 16 7.222 -1.160 -3.873 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.190 1.131 -4.874 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.714 0.222 -5.274 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.674 1.473 -4.008 1.00 0.00 H new ATOM 265 N LEU A 17 6.834 1.052 -1.467 1.00 0.00 N ATOM 266 CA LEU A 17 7.528 1.766 -0.393 1.00 0.00 C ATOM 267 C LEU A 17 8.585 0.898 0.257 1.00 0.00 C ATOM 268 O LEU A 17 9.729 1.315 0.456 1.00 0.00 O ATOM 269 CB LEU A 17 6.517 2.259 0.653 1.00 0.00 C ATOM 270 CG LEU A 17 6.105 1.148 1.630 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.150 1.006 2.748 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.764 1.518 2.265 1.00 0.00 C ATOM 0 H LEU A 17 5.823 1.187 -1.478 1.00 0.00 H new ATOM 0 HA LEU A 17 8.033 2.627 -0.832 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.950 3.089 1.211 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.631 2.643 0.147 1.00 0.00 H new ATOM 0 HG LEU A 17 6.028 0.208 1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.845 0.215 3.433 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.117 0.756 2.312 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.230 1.947 3.293 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.463 0.735 2.961 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.864 2.462 2.802 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.009 1.622 1.486 1.00 0.00 H new ATOM 284 N HIS A 18 8.190 -0.306 0.584 1.00 0.00 N ATOM 285 CA HIS A 18 9.092 -1.254 1.221 1.00 0.00 C ATOM 286 C HIS A 18 10.211 -1.618 0.273 1.00 0.00 C ATOM 287 O HIS A 18 11.388 -1.580 0.626 1.00 0.00 O ATOM 288 CB HIS A 18 8.315 -2.493 1.641 1.00 0.00 C ATOM 289 CG HIS A 18 7.923 -3.310 0.441 1.00 0.00 C ATOM 290 ND1 HIS A 18 7.205 -2.996 -0.685 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 8.266 -4.646 0.314 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 7.105 -4.121 -1.504 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 7.762 -5.087 -0.853 1.00 0.00 N flip ATOM 0 H HIS A 18 7.248 -0.662 0.422 1.00 0.00 H new ATOM 0 HA HIS A 18 9.531 -0.799 2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.922 -3.097 2.315 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.423 -2.198 2.193 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.835 -5.228 1.023 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.605 -4.196 -2.458 1.00 0.00 H new ATOM 0 HE2 HIS A 18 7.868 -6.041 -1.199 1.00 0.00 H new ATOM 302 N LEU A 19 9.822 -1.931 -0.944 1.00 0.00 N ATOM 303 CA LEU A 19 10.785 -2.261 -1.981 1.00 0.00 C ATOM 304 C LEU A 19 11.736 -1.102 -2.102 1.00 0.00 C ATOM 305 O LEU A 19 12.939 -1.258 -2.321 1.00 0.00 O ATOM 306 CB LEU A 19 10.072 -2.469 -3.317 1.00 0.00 C ATOM 307 CG LEU A 19 10.497 -3.800 -3.930 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.322 -4.916 -2.902 1.00 0.00 C ATOM 309 CD2 LEU A 19 9.622 -4.083 -5.145 1.00 0.00 C ATOM 0 H LEU A 19 8.847 -1.965 -1.243 1.00 0.00 H new ATOM 0 HA LEU A 19 11.314 -3.179 -1.724 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.992 -2.455 -3.169 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.311 -1.652 -3.998 1.00 0.00 H new ATOM 0 HG LEU A 19 11.544 -3.752 -4.230 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.626 -5.866 -3.341 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.939 -4.706 -2.028 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.276 -4.973 -2.602 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.916 -5.032 -5.592 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.578 -4.135 -4.837 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.745 -3.284 -5.876 1.00 0.00 H new ATOM 321 N ALA A 20 11.164 0.069 -1.927 1.00 0.00 N ATOM 322 CA ALA A 20 11.941 1.300 -1.982 1.00 0.00 C ATOM 323 C ALA A 20 12.967 1.265 -0.867 1.00 0.00 C ATOM 324 O ALA A 20 14.164 1.465 -1.086 1.00 0.00 O ATOM 325 CB ALA A 20 11.035 2.526 -1.821 1.00 0.00 C ATOM 0 H ALA A 20 10.169 0.201 -1.746 1.00 0.00 H new ATOM 0 HA ALA A 20 12.435 1.375 -2.951 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.638 3.433 -1.865 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.297 2.541 -2.623 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.524 2.477 -0.859 1.00 0.00 H new ATOM 331 N LEU A 21 12.486 0.967 0.327 1.00 0.00 N ATOM 332 CA LEU A 21 13.359 0.857 1.483 1.00 0.00 C ATOM 333 C LEU A 21 14.375 -0.237 1.207 1.00 0.00 C ATOM 334 O LEU A 21 15.583 -0.040 1.353 1.00 0.00 O ATOM 335 CB LEU A 21 12.542 0.514 2.733 1.00 0.00 C ATOM 336 CG LEU A 21 13.341 0.866 3.997 1.00 0.00 C ATOM 337 CD1 LEU A 21 12.374 1.232 5.125 1.00 0.00 C ATOM 338 CD2 LEU A 21 14.189 -0.337 4.430 1.00 0.00 C ATOM 0 H LEU A 21 11.499 0.797 0.522 1.00 0.00 H new ATOM 0 HA LEU A 21 13.867 1.805 1.659 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.600 1.063 2.724 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.293 -0.547 2.734 1.00 0.00 H new ATOM 0 HG LEU A 21 13.995 1.711 3.782 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.940 1.482 6.022 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.772 2.090 4.825 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.720 0.385 5.333 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.753 -0.081 5.327 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.537 -1.185 4.641 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.880 -0.602 3.630 1.00 0.00 H new ATOM 350 N ALA A 22 13.867 -1.382 0.777 1.00 0.00 N ATOM 351 CA ALA A 22 14.724 -2.511 0.448 1.00 0.00 C ATOM 352 C ALA A 22 15.809 -2.063 -0.514 1.00 0.00 C ATOM 353 O ALA A 22 16.968 -2.460 -0.389 1.00 0.00 O ATOM 354 CB ALA A 22 13.906 -3.639 -0.183 1.00 0.00 C ATOM 0 H ALA A 22 12.870 -1.554 0.648 1.00 0.00 H new ATOM 0 HA ALA A 22 15.181 -2.884 1.365 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.563 -4.475 -0.423 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.140 -3.969 0.518 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.431 -3.278 -1.095 1.00 0.00 H new ATOM 360 N LEU A 23 15.430 -1.218 -1.464 1.00 0.00 N ATOM 361 CA LEU A 23 16.386 -0.698 -2.435 1.00 0.00 C ATOM 362 C LEU A 23 17.594 -0.152 -1.694 1.00 0.00 C ATOM 363 O LEU A 23 18.738 -0.508 -1.982 1.00 0.00 O ATOM 364 CB LEU A 23 15.745 0.414 -3.276 1.00 0.00 C ATOM 365 CG LEU A 23 16.549 0.633 -4.564 1.00 0.00 C ATOM 366 CD1 LEU A 23 16.277 -0.503 -5.556 1.00 0.00 C ATOM 367 CD2 LEU A 23 16.147 1.971 -5.195 1.00 0.00 C ATOM 0 H LEU A 23 14.475 -0.880 -1.583 1.00 0.00 H new ATOM 0 HA LEU A 23 16.693 -1.502 -3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.717 0.148 -3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.707 1.339 -2.701 1.00 0.00 H new ATOM 0 HG LEU A 23 17.612 0.645 -4.322 1.00 0.00 H new ATOM 0 HD11 LEU A 23 16.853 -0.337 -6.466 1.00 0.00 H new ATOM 0 HD12 LEU A 23 16.570 -1.453 -5.110 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.215 -0.528 -5.798 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.718 2.128 -6.110 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.082 1.958 -5.429 1.00 0.00 H new ATOM 0 HD23 LEU A 23 16.355 2.780 -4.495 1.00 0.00 H new