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= -0.0828 F(o=-2.1!,f=-0.083) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.582 -0.886 -2.856 1.00 0.00 N ATOM 256 CA ALA A 16 6.865 -0.306 -3.197 1.00 0.00 C ATOM 257 C ALA A 16 7.604 0.148 -1.949 1.00 0.00 C ATOM 258 O ALA A 16 8.763 -0.193 -1.756 1.00 0.00 O ATOM 259 CB ALA A 16 6.668 0.891 -4.131 1.00 0.00 C ATOM 0 HA ALA A 16 7.458 -1.070 -3.699 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.638 1.320 -4.382 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.170 0.563 -5.043 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.056 1.643 -3.634 1.00 0.00 H new ATOM 265 N LEU A 17 6.911 0.922 -1.124 1.00 0.00 N ATOM 266 CA LEU A 17 7.483 1.463 0.113 1.00 0.00 C ATOM 267 C LEU A 17 8.530 0.522 0.670 1.00 0.00 C ATOM 268 O LEU A 17 9.627 0.935 1.060 1.00 0.00 O ATOM 269 CB LEU A 17 6.353 1.721 1.130 1.00 0.00 C ATOM 270 CG LEU A 17 6.470 0.813 2.369 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.603 1.296 3.283 1.00 0.00 C ATOM 272 CD2 LEU A 17 5.151 0.854 3.143 1.00 0.00 C ATOM 0 H LEU A 17 5.942 1.194 -1.287 1.00 0.00 H new ATOM 0 HA LEU A 17 7.979 2.410 -0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.378 2.765 1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.389 1.556 0.650 1.00 0.00 H new ATOM 0 HG LEU A 17 6.688 -0.204 2.044 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.672 0.643 4.153 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.546 1.273 2.737 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.398 2.316 3.609 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.225 0.214 4.022 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.944 1.877 3.456 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.343 0.500 2.503 1.00 0.00 H new ATOM 284 N HIS A 18 8.182 -0.742 0.680 1.00 0.00 N ATOM 285 CA HIS A 18 9.091 -1.774 1.174 1.00 0.00 C ATOM 286 C HIS A 18 10.234 -1.972 0.196 1.00 0.00 C ATOM 287 O HIS A 18 11.407 -1.757 0.519 1.00 0.00 O ATOM 288 CB HIS A 18 8.370 -3.110 1.349 1.00 0.00 C ATOM 289 CG HIS A 18 6.974 -2.880 1.842 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.827 -2.570 1.172 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.628 -2.950 3.183 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.775 -2.435 2.071 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.310 -2.678 3.270 1.00 0.00 N flip ATOM 0 H HIS A 18 7.280 -1.090 0.355 1.00 0.00 H new ATOM 0 HA HIS A 18 9.470 -1.442 2.140 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.345 -3.646 0.400 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.915 -3.737 2.055 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.290 -3.180 4.005 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.748 -2.187 1.848 1.00 0.00 H new ATOM 0 HE2 HIS A 18 4.786 -2.660 4.145 1.00 0.00 H new ATOM 302 N LEU A 19 9.868 -2.382 -1.003 1.00 0.00 N ATOM 303 CA LEU A 19 10.838 -2.620 -2.061 1.00 0.00 C ATOM 304 C LEU A 19 11.702 -1.388 -2.240 1.00 0.00 C ATOM 305 O LEU A 19 12.864 -1.472 -2.647 1.00 0.00 O ATOM 306 CB LEU A 19 10.086 -2.942 -3.357 1.00 0.00 C ATOM 307 CG LEU A 19 11.048 -2.929 -4.555 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.543 -3.887 -5.637 1.00 0.00 C ATOM 309 CD2 LEU A 19 11.136 -1.515 -5.142 1.00 0.00 C ATOM 0 H LEU A 19 8.900 -2.559 -1.272 1.00 0.00 H new ATOM 0 HA LEU A 19 11.482 -3.460 -1.802 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.611 -3.920 -3.275 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.291 -2.213 -3.514 1.00 0.00 H new ATOM 0 HG LEU A 19 12.034 -3.245 -4.215 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.229 -3.874 -6.484 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.487 -4.897 -5.231 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.553 -3.573 -5.967 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.820 -1.515 -5.991 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.148 -1.196 -5.473 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.503 -0.827 -4.380 1.00 0.00 H new ATOM 321 N ALA A 20 11.118 -0.249 -1.917 1.00 0.00 N ATOM 322 CA ALA A 20 11.821 1.017 -2.022 1.00 0.00 C ATOM 323 C ALA A 20 12.833 1.108 -0.898 1.00 0.00 C ATOM 324 O ALA A 20 14.016 1.373 -1.120 1.00 0.00 O ATOM 325 CB ALA A 20 10.835 2.186 -1.931 1.00 0.00 C ATOM 0 H ALA A 20 10.158 -0.174 -1.580 1.00 0.00 H new ATOM 0 HA ALA A 20 12.328 1.071 -2.985 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.378 3.127 -2.011 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.110 2.115 -2.742 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.314 2.149 -0.975 1.00 0.00 H new ATOM 331 N LEU A 21 12.358 0.860 0.311 1.00 0.00 N ATOM 332 CA LEU A 21 13.226 0.888 1.474 1.00 0.00 C ATOM 333 C LEU A 21 14.361 -0.089 1.252 1.00 0.00 C ATOM 334 O LEU A 21 15.534 0.266 1.333 1.00 0.00 O ATOM 335 CB LEU A 21 12.444 0.497 2.731 1.00 0.00 C ATOM 336 CG LEU A 21 12.109 1.755 3.533 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.163 1.391 4.677 1.00 0.00 C ATOM 338 CD2 LEU A 21 13.398 2.365 4.100 1.00 0.00 C ATOM 0 H LEU A 21 11.383 0.639 0.511 1.00 0.00 H new ATOM 0 HA LEU A 21 13.619 1.895 1.613 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.528 -0.026 2.455 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.032 -0.190 3.340 1.00 0.00 H new ATOM 0 HG LEU A 21 11.626 2.483 2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.923 2.287 5.250 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.246 0.965 4.269 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.644 0.662 5.329 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.156 3.261 4.671 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.887 1.641 4.751 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.068 2.627 3.281 1.00 0.00 H new ATOM 350 N ALA A 22 13.980 -1.319 0.945 1.00 0.00 N ATOM 351 CA ALA A 22 14.945 -2.381 0.676 1.00 0.00 C ATOM 352 C ALA A 22 15.882 -1.968 -0.447 1.00 0.00 C ATOM 353 O ALA A 22 17.042 -2.383 -0.491 1.00 0.00 O ATOM 354 CB ALA A 22 14.219 -3.666 0.273 1.00 0.00 C ATOM 0 H ALA A 22 13.005 -1.610 0.875 1.00 0.00 H new ATOM 0 HA ALA A 22 15.521 -2.558 1.584 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.950 -4.450 0.075 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.560 -3.980 1.082 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.630 -3.484 -0.626 1.00 0.00 H new ATOM 360 N LEU A 23 15.372 -1.145 -1.349 1.00 0.00 N ATOM 361 CA LEU A 23 16.174 -0.672 -2.471 1.00 0.00 C ATOM 362 C LEU A 23 17.410 0.028 -1.942 1.00 0.00 C ATOM 363 O LEU A 23 18.529 -0.208 -2.405 1.00 0.00 O ATOM 364 CB LEU A 23 15.360 0.300 -3.332 1.00 0.00 C ATOM 365 CG LEU A 23 15.701 0.106 -4.814 1.00 0.00 C ATOM 366 CD1 LEU A 23 14.599 0.713 -5.685 1.00 0.00 C ATOM 367 CD2 LEU A 23 17.026 0.802 -5.131 1.00 0.00 C ATOM 0 H LEU A 23 14.415 -0.792 -1.329 1.00 0.00 H new ATOM 0 HA LEU A 23 16.467 -1.523 -3.085 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.295 0.135 -3.172 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.572 1.327 -3.034 1.00 0.00 H new ATOM 0 HG LEU A 23 15.784 -0.961 -5.022 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.847 0.572 -6.737 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.651 0.222 -5.467 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.513 1.779 -5.472 1.00 0.00 H new ATOM 0 HD21 LEU A 23 17.267 0.663 -6.185 1.00 0.00 H new ATOM 0 HD22 LEU A 23 16.938 1.867 -4.916 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.818 0.372 -4.518 1.00 0.00 H new