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= -0.777 F(o=-3.4!,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.506 -0.693 -2.718 1.00 0.00 N ATOM 256 CA ALA A 16 6.826 -0.243 -3.121 1.00 0.00 C ATOM 257 C ALA A 16 7.668 0.118 -1.911 1.00 0.00 C ATOM 258 O ALA A 16 8.825 -0.278 -1.818 1.00 0.00 O ATOM 259 CB ALA A 16 6.707 0.975 -4.036 1.00 0.00 C ATOM 0 HA ALA A 16 7.312 -1.058 -3.656 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.702 1.305 -4.333 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.133 0.709 -4.924 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.201 1.781 -3.505 1.00 0.00 H new ATOM 265 N LEU A 17 7.077 0.870 -0.989 1.00 0.00 N ATOM 266 CA LEU A 17 7.783 1.300 0.220 1.00 0.00 C ATOM 267 C LEU A 17 8.713 0.200 0.697 1.00 0.00 C ATOM 268 O LEU A 17 9.871 0.437 1.036 1.00 0.00 O ATOM 269 CB LEU A 17 6.779 1.686 1.324 1.00 0.00 C ATOM 270 CG LEU A 17 6.280 0.454 2.096 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.279 0.080 3.197 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.922 0.769 2.737 1.00 0.00 C ATOM 0 H LEU A 17 6.112 1.196 -1.052 1.00 0.00 H new ATOM 0 HA LEU A 17 8.380 2.181 -0.015 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.250 2.383 2.017 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.930 2.205 0.878 1.00 0.00 H new ATOM 0 HG LEU A 17 6.180 -0.381 1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.915 -0.794 3.737 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.246 -0.147 2.749 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.387 0.915 3.889 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.567 -0.104 3.285 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.030 1.609 3.423 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.203 1.026 1.959 1.00 0.00 H new ATOM 284 N HIS A 18 8.188 -1.004 0.689 1.00 0.00 N ATOM 285 CA HIS A 18 8.963 -2.176 1.098 1.00 0.00 C ATOM 286 C HIS A 18 10.161 -2.343 0.190 1.00 0.00 C ATOM 287 O HIS A 18 11.313 -2.263 0.618 1.00 0.00 O ATOM 288 CB HIS A 18 8.119 -3.446 1.010 1.00 0.00 C ATOM 289 CG HIS A 18 6.745 -3.184 1.544 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.628 -2.669 0.948 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.396 -3.446 2.856 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.589 -2.607 1.873 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.106 -3.090 3.009 1.00 0.00 N flip ATOM 0 H HIS A 18 7.230 -1.208 0.406 1.00 0.00 H new ATOM 0 HA HIS A 18 9.282 -2.021 2.129 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.058 -3.781 -0.025 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.592 -4.247 1.577 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.040 -3.860 3.618 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.584 -2.247 1.709 1.00 0.00 H new ATOM 0 HE2 HIS A 18 4.587 -3.178 3.883 1.00 0.00 H new ATOM 302 N LEU A 19 9.857 -2.570 -1.074 1.00 0.00 N ATOM 303 CA LEU A 19 10.885 -2.748 -2.086 1.00 0.00 C ATOM 304 C LEU A 19 11.781 -1.521 -2.110 1.00 0.00 C ATOM 305 O LEU A 19 12.971 -1.599 -2.417 1.00 0.00 O ATOM 306 CB LEU A 19 10.209 -2.949 -3.449 1.00 0.00 C ATOM 307 CG LEU A 19 11.167 -2.580 -4.592 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.911 -3.495 -5.789 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.936 -1.122 -5.016 1.00 0.00 C ATOM 0 H LEU A 19 8.902 -2.636 -1.427 1.00 0.00 H new ATOM 0 HA LEU A 19 11.495 -3.622 -1.859 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.893 -3.987 -3.554 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.311 -2.335 -3.509 1.00 0.00 H new ATOM 0 HG LEU A 19 12.194 -2.700 -4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.591 -3.233 -6.600 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.078 -4.532 -5.497 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.881 -3.374 -6.126 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.618 -0.866 -5.827 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.907 -1.000 -5.355 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.118 -0.463 -4.167 1.00 0.00 H new ATOM 321 N ALA A 20 11.188 -0.392 -1.774 1.00 0.00 N ATOM 322 CA ALA A 20 11.918 0.867 -1.750 1.00 0.00 C ATOM 323 C ALA A 20 12.994 0.821 -0.685 1.00 0.00 C ATOM 324 O ALA A 20 14.183 0.917 -0.983 1.00 0.00 O ATOM 325 CB ALA A 20 10.968 2.038 -1.477 1.00 0.00 C ATOM 0 H ALA A 20 10.205 -0.317 -1.514 1.00 0.00 H new ATOM 0 HA ALA A 20 12.382 1.015 -2.725 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.534 2.970 -1.463 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.212 2.084 -2.261 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.481 1.895 -0.512 1.00 0.00 H new ATOM 331 N LEU A 21 12.563 0.668 0.551 1.00 0.00 N ATOM 332 CA LEU A 21 13.488 0.605 1.677 1.00 0.00 C ATOM 333 C LEU A 21 14.588 -0.412 1.423 1.00 0.00 C ATOM 334 O LEU A 21 15.776 -0.111 1.549 1.00 0.00 O ATOM 335 CB LEU A 21 12.734 0.214 2.950 1.00 0.00 C ATOM 336 CG LEU A 21 12.441 1.462 3.785 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.507 2.403 3.012 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.782 1.037 5.099 1.00 0.00 C ATOM 0 H LEU A 21 11.579 0.584 0.807 1.00 0.00 H new ATOM 0 HA LEU A 21 13.938 1.590 1.797 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.802 -0.288 2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.326 -0.493 3.531 1.00 0.00 H new ATOM 0 HG LEU A 21 13.372 1.989 3.994 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.304 3.289 3.614 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.982 2.701 2.077 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.571 1.889 2.795 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.569 1.920 5.702 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.852 0.510 4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.455 0.378 5.647 1.00 0.00 H new ATOM 350 N ALA A 22 14.172 -1.617 1.081 1.00 0.00 N ATOM 351 CA ALA A 22 15.105 -2.714 0.824 1.00 0.00 C ATOM 352 C ALA A 22 16.208 -2.301 -0.139 1.00 0.00 C ATOM 353 O ALA A 22 17.372 -2.669 0.038 1.00 0.00 O ATOM 354 CB ALA A 22 14.354 -3.917 0.242 1.00 0.00 C ATOM 0 H ALA A 22 13.189 -1.868 0.973 1.00 0.00 H new ATOM 0 HA ALA A 22 15.563 -2.983 1.776 1.00 0.00 H new ATOM 0 HB1 ALA A 22 15.057 -4.729 0.054 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.596 -4.250 0.951 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.874 -3.629 -0.693 1.00 0.00 H new ATOM 360 N LEU A 23 15.835 -1.566 -1.166 1.00 0.00 N ATOM 361 CA LEU A 23 16.797 -1.133 -2.177 1.00 0.00 C ATOM 362 C LEU A 23 17.400 0.213 -1.820 1.00 0.00 C ATOM 363 O LEU A 23 18.610 0.416 -1.920 1.00 0.00 O ATOM 364 CB LEU A 23 16.107 -1.034 -3.544 1.00 0.00 C ATOM 365 CG LEU A 23 16.178 -2.385 -4.268 1.00 0.00 C ATOM 366 CD1 LEU A 23 15.344 -3.429 -3.520 1.00 0.00 C ATOM 367 CD2 LEU A 23 15.636 -2.233 -5.692 1.00 0.00 C ATOM 0 H LEU A 23 14.878 -1.253 -1.329 1.00 0.00 H new ATOM 0 HA LEU A 23 17.598 -1.871 -2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 23 15.067 -0.736 -3.414 1.00 0.00 H new ATOM 0 HB3 LEU A 23 16.587 -0.263 -4.147 1.00 0.00 H new ATOM 0 HG LEU A 23 17.217 -2.713 -4.301 1.00 0.00 H new ATOM 0 HD11 LEU A 23 15.402 -4.384 -4.043 1.00 0.00 H new ATOM 0 HD12 LEU A 23 15.730 -3.546 -2.507 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.305 -3.102 -3.476 1.00 0.00 H new ATOM 0 HD21 LEU A 23 15.687 -3.193 -6.205 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.600 -1.897 -5.653 1.00 0.00 H new ATOM 0 HD23 LEU A 23 16.235 -1.500 -6.233 1.00 0.00 H new