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= -1.54! C(o=-4!,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.696 -0.788 -2.951 1.00 0.00 N ATOM 256 CA ALA A 16 6.940 -0.084 -3.236 1.00 0.00 C ATOM 257 C ALA A 16 7.590 0.490 -1.980 1.00 0.00 C ATOM 258 O ALA A 16 8.788 0.343 -1.780 1.00 0.00 O ATOM 259 CB ALA A 16 6.670 1.048 -4.230 1.00 0.00 C ATOM 0 HA ALA A 16 7.634 -0.810 -3.660 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.600 1.575 -4.443 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.268 0.633 -5.154 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.949 1.744 -3.802 1.00 0.00 H new ATOM 265 N LEU A 17 6.804 1.168 -1.159 1.00 0.00 N ATOM 266 CA LEU A 17 7.324 1.803 0.056 1.00 0.00 C ATOM 267 C LEU A 17 8.399 0.961 0.719 1.00 0.00 C ATOM 268 O LEU A 17 9.482 1.446 1.054 1.00 0.00 O ATOM 269 CB LEU A 17 6.184 2.088 1.043 1.00 0.00 C ATOM 270 CG LEU A 17 5.641 0.796 1.667 1.00 0.00 C ATOM 271 CD1 LEU A 17 6.418 0.468 2.945 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.170 0.992 2.030 1.00 0.00 C ATOM 0 H LEU A 17 5.803 1.297 -1.306 1.00 0.00 H new ATOM 0 HA LEU A 17 7.782 2.747 -0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.541 2.751 1.831 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.378 2.611 0.528 1.00 0.00 H new ATOM 0 HG LEU A 17 5.750 -0.018 0.951 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.027 -0.451 3.383 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.473 0.336 2.705 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.308 1.285 3.658 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.780 0.076 2.474 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.077 1.810 2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.602 1.230 1.131 1.00 0.00 H new ATOM 284 N HIS A 18 8.084 -0.295 0.895 1.00 0.00 N ATOM 285 CA HIS A 18 9.010 -1.231 1.525 1.00 0.00 C ATOM 286 C HIS A 18 10.150 -1.535 0.580 1.00 0.00 C ATOM 287 O HIS A 18 11.328 -1.479 0.944 1.00 0.00 O ATOM 288 CB HIS A 18 8.266 -2.510 1.880 1.00 0.00 C ATOM 289 CG HIS A 18 7.967 -3.289 0.638 1.00 0.00 C ATOM 290 ND1 HIS A 18 7.141 -3.021 -0.423 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 8.559 -4.508 0.365 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 7.220 -4.056 -1.348 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 8.091 -4.928 -0.824 1.00 0.00 N flip ATOM 0 H HIS A 18 7.193 -0.705 0.614 1.00 0.00 H new ATOM 0 HA HIS A 18 9.418 -0.789 2.434 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.866 -3.113 2.562 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.339 -2.269 2.400 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.268 -5.028 0.992 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.693 -4.139 -2.287 1.00 0.00 H new ATOM 0 HE2 HIS A 18 8.366 -5.803 -1.271 1.00 0.00 H new ATOM 302 N LEU A 19 9.774 -1.839 -0.641 1.00 0.00 N ATOM 303 CA LEU A 19 10.743 -2.137 -1.672 1.00 0.00 C ATOM 304 C LEU A 19 11.680 -0.958 -1.802 1.00 0.00 C ATOM 305 O LEU A 19 12.863 -1.107 -2.106 1.00 0.00 O ATOM 306 CB LEU A 19 10.028 -2.391 -3.001 1.00 0.00 C ATOM 307 CG LEU A 19 11.037 -2.852 -4.056 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.525 -4.123 -4.732 1.00 0.00 C ATOM 309 CD2 LEU A 19 11.215 -1.750 -5.104 1.00 0.00 C ATOM 0 H LEU A 19 8.802 -1.887 -0.946 1.00 0.00 H new ATOM 0 HA LEU A 19 11.307 -3.032 -1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.255 -3.148 -2.869 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.529 -1.481 -3.335 1.00 0.00 H new ATOM 0 HG LEU A 19 11.995 -3.058 -3.578 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.244 -4.451 -5.483 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.398 -4.907 -3.985 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.567 -3.920 -5.211 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.933 -2.076 -5.856 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.257 -1.544 -5.582 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.582 -0.844 -4.621 1.00 0.00 H new ATOM 321 N ALA A 20 11.134 0.218 -1.537 1.00 0.00 N ATOM 322 CA ALA A 20 11.914 1.441 -1.598 1.00 0.00 C ATOM 323 C ALA A 20 13.015 1.368 -0.559 1.00 0.00 C ATOM 324 O ALA A 20 14.179 1.674 -0.832 1.00 0.00 O ATOM 325 CB ALA A 20 11.029 2.665 -1.338 1.00 0.00 C ATOM 0 H ALA A 20 10.156 0.350 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 20 12.345 1.543 -2.594 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.635 3.570 -1.389 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.243 2.712 -2.092 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.579 2.585 -0.349 1.00 0.00 H new ATOM 331 N LEU A 21 12.640 0.925 0.627 1.00 0.00 N ATOM 332 CA LEU A 21 13.598 0.767 1.707 1.00 0.00 C ATOM 333 C LEU A 21 14.557 -0.354 1.345 1.00 0.00 C ATOM 334 O LEU A 21 15.776 -0.210 1.450 1.00 0.00 O ATOM 335 CB LEU A 21 12.876 0.427 3.017 1.00 0.00 C ATOM 336 CG LEU A 21 12.560 1.710 3.800 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.971 2.772 2.867 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.547 1.399 4.905 1.00 0.00 C ATOM 0 H LEU A 21 11.682 0.669 0.867 1.00 0.00 H new ATOM 0 HA LEU A 21 14.145 1.699 1.847 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.954 -0.113 2.802 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.498 -0.233 3.622 1.00 0.00 H new ATOM 0 HG LEU A 21 13.484 2.089 4.237 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.752 3.675 3.436 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.689 3.004 2.080 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.052 2.394 2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.323 2.310 5.460 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.631 1.011 4.460 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.965 0.654 5.583 1.00 0.00 H new ATOM 350 N ALA A 22 13.988 -1.462 0.898 1.00 0.00 N ATOM 351 CA ALA A 22 14.785 -2.617 0.500 1.00 0.00 C ATOM 352 C ALA A 22 15.763 -2.232 -0.597 1.00 0.00 C ATOM 353 O ALA A 22 16.930 -2.634 -0.581 1.00 0.00 O ATOM 354 CB ALA A 22 13.874 -3.740 0.002 1.00 0.00 C ATOM 0 H ALA A 22 12.981 -1.588 0.801 1.00 0.00 H new ATOM 0 HA ALA A 22 15.344 -2.966 1.369 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.480 -4.597 -0.292 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.191 -4.035 0.799 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.300 -3.390 -0.856 1.00 0.00 H new ATOM 360 N LEU A 23 15.281 -1.453 -1.554 1.00 0.00 N ATOM 361 CA LEU A 23 16.122 -1.015 -2.664 1.00 0.00 C ATOM 362 C LEU A 23 17.366 -0.330 -2.128 1.00 0.00 C ATOM 363 O LEU A 23 18.490 -0.673 -2.501 1.00 0.00 O ATOM 364 CB LEU A 23 15.353 -0.046 -3.574 1.00 0.00 C ATOM 365 CG LEU A 23 15.192 -0.665 -4.968 1.00 0.00 C ATOM 366 CD1 LEU A 23 16.571 -0.880 -5.590 1.00 0.00 C ATOM 367 CD2 LEU A 23 14.474 -2.015 -4.860 1.00 0.00 C ATOM 0 H LEU A 23 14.320 -1.112 -1.587 1.00 0.00 H new ATOM 0 HA LEU A 23 16.410 -1.890 -3.247 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.374 0.171 -3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.886 0.902 -3.646 1.00 0.00 H new ATOM 0 HG LEU A 23 14.604 0.008 -5.592 1.00 0.00 H new ATOM 0 HD11 LEU A 23 16.459 -1.320 -6.581 1.00 0.00 H new ATOM 0 HD12 LEU A 23 17.085 0.077 -5.674 1.00 0.00 H new ATOM 0 HD13 LEU A 23 17.154 -1.551 -4.959 1.00 0.00 H new ATOM 0 HD21 LEU A 23 14.363 -2.449 -5.854 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.058 -2.689 -4.233 1.00 0.00 H new ATOM 0 HD23 LEU A 23 13.489 -1.869 -4.416 1.00 0.00 H new