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= -1.35! C(o=-3.7!,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.859 -0.393 -3.039 1.00 0.00 N ATOM 256 CA ALA A 16 7.012 0.467 -3.267 1.00 0.00 C ATOM 257 C ALA A 16 7.771 0.763 -1.981 1.00 0.00 C ATOM 258 O ALA A 16 8.939 0.432 -1.857 1.00 0.00 O ATOM 259 CB ALA A 16 6.568 1.786 -3.904 1.00 0.00 C ATOM 0 HA ALA A 16 7.682 -0.068 -3.940 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.438 2.421 -4.070 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.080 1.583 -4.857 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.870 2.294 -3.239 1.00 0.00 H new ATOM 265 N LEU A 17 7.094 1.396 -1.045 1.00 0.00 N ATOM 266 CA LEU A 17 7.694 1.785 0.230 1.00 0.00 C ATOM 267 C LEU A 17 8.627 0.720 0.765 1.00 0.00 C ATOM 268 O LEU A 17 9.828 0.929 0.921 1.00 0.00 O ATOM 269 CB LEU A 17 6.597 2.034 1.264 1.00 0.00 C ATOM 270 CG LEU A 17 5.404 1.104 1.008 1.00 0.00 C ATOM 271 CD1 LEU A 17 4.976 0.449 2.324 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.240 1.921 0.442 1.00 0.00 C ATOM 0 H LEU A 17 6.113 1.658 -1.139 1.00 0.00 H new ATOM 0 HA LEU A 17 8.270 2.693 0.052 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.989 1.867 2.267 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.273 3.074 1.218 1.00 0.00 H new ATOM 0 HG LEU A 17 5.689 0.331 0.295 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.128 -0.212 2.143 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.806 -0.129 2.730 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.688 1.221 3.038 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.390 1.264 0.258 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.955 2.692 1.158 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.545 2.389 -0.494 1.00 0.00 H new ATOM 284 N HIS A 18 8.038 -0.403 1.067 1.00 0.00 N ATOM 285 CA HIS A 18 8.779 -1.529 1.625 1.00 0.00 C ATOM 286 C HIS A 18 9.959 -1.895 0.746 1.00 0.00 C ATOM 287 O HIS A 18 11.076 -2.100 1.222 1.00 0.00 O ATOM 288 CB HIS A 18 7.839 -2.716 1.761 1.00 0.00 C ATOM 289 CG HIS A 18 7.662 -3.379 0.432 1.00 0.00 C ATOM 290 ND1 HIS A 18 7.043 -2.952 -0.708 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 8.175 -4.633 0.145 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 7.173 -3.920 -1.699 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 7.862 -4.912 -1.133 1.00 0.00 N flip ATOM 0 H HIS A 18 7.041 -0.576 0.940 1.00 0.00 H new ATOM 0 HA HIS A 18 9.169 -1.248 2.603 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.240 -3.428 2.482 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.874 -2.385 2.144 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.725 -5.269 0.822 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.796 -3.877 -2.710 1.00 0.00 H new ATOM 0 HE2 HIS A 18 8.120 -5.776 -1.610 1.00 0.00 H new ATOM 302 N LEU A 19 9.694 -1.960 -0.541 1.00 0.00 N ATOM 303 CA LEU A 19 10.723 -2.296 -1.506 1.00 0.00 C ATOM 304 C LEU A 19 11.696 -1.145 -1.602 1.00 0.00 C ATOM 305 O LEU A 19 12.882 -1.330 -1.860 1.00 0.00 O ATOM 306 CB LEU A 19 10.088 -2.563 -2.875 1.00 0.00 C ATOM 307 CG LEU A 19 11.182 -2.732 -3.935 1.00 0.00 C ATOM 308 CD1 LEU A 19 11.918 -4.053 -3.706 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.547 -2.723 -5.327 1.00 0.00 C ATOM 0 H LEU A 19 8.774 -1.785 -0.945 1.00 0.00 H new ATOM 0 HA LEU A 19 11.249 -3.195 -1.186 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.471 -3.461 -2.830 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.430 -1.738 -3.147 1.00 0.00 H new ATOM 0 HG LEU A 19 11.894 -1.910 -3.860 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.696 -4.172 -4.461 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.372 -4.050 -2.715 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.212 -4.880 -3.779 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.324 -2.843 -6.082 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.834 -3.543 -5.407 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.031 -1.776 -5.485 1.00 0.00 H new ATOM 321 N ALA A 20 11.173 0.046 -1.381 1.00 0.00 N ATOM 322 CA ALA A 20 11.989 1.252 -1.435 1.00 0.00 C ATOM 323 C ALA A 20 13.116 1.132 -0.434 1.00 0.00 C ATOM 324 O ALA A 20 14.291 1.223 -0.788 1.00 0.00 O ATOM 325 CB ALA A 20 11.145 2.494 -1.129 1.00 0.00 C ATOM 0 H ALA A 20 10.190 0.208 -1.163 1.00 0.00 H new ATOM 0 HA ALA A 20 12.398 1.360 -2.440 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.775 3.382 -1.175 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.344 2.579 -1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.715 2.405 -0.131 1.00 0.00 H new ATOM 331 N LEU A 21 12.752 0.898 0.814 1.00 0.00 N ATOM 332 CA LEU A 21 13.744 0.732 1.862 1.00 0.00 C ATOM 333 C LEU A 21 14.690 -0.390 1.475 1.00 0.00 C ATOM 334 O LEU A 21 15.911 -0.226 1.463 1.00 0.00 O ATOM 335 CB LEU A 21 13.055 0.378 3.185 1.00 0.00 C ATOM 336 CG LEU A 21 12.240 1.575 3.683 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.146 1.088 4.634 1.00 0.00 C ATOM 338 CD2 LEU A 21 13.163 2.559 4.416 1.00 0.00 C ATOM 0 H LEU A 21 11.784 0.819 1.126 1.00 0.00 H new ATOM 0 HA LEU A 21 14.298 1.663 1.985 1.00 0.00 H new ATOM 0 HB2 LEU A 21 12.403 -0.485 3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.800 0.099 3.930 1.00 0.00 H new ATOM 0 HG LEU A 21 11.781 2.079 2.833 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.566 1.940 4.988 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.489 0.395 4.108 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.602 0.581 5.484 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.581 3.410 4.769 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.627 2.059 5.266 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.938 2.908 3.734 1.00 0.00 H new ATOM 350 N ALA A 22 14.103 -1.531 1.157 1.00 0.00 N ATOM 351 CA ALA A 22 14.873 -2.704 0.767 1.00 0.00 C ATOM 352 C ALA A 22 15.787 -2.381 -0.400 1.00 0.00 C ATOM 353 O ALA A 22 16.978 -2.690 -0.374 1.00 0.00 O ATOM 354 CB ALA A 22 13.937 -3.852 0.379 1.00 0.00 C ATOM 0 H ALA A 22 13.093 -1.672 1.161 1.00 0.00 H new ATOM 0 HA ALA A 22 15.480 -3.007 1.620 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.528 -4.721 0.090 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.305 -4.109 1.229 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.311 -3.544 -0.459 1.00 0.00 H new ATOM 360 N LEU A 23 15.217 -1.770 -1.423 1.00 0.00 N ATOM 361 CA LEU A 23 15.979 -1.407 -2.611 1.00 0.00 C ATOM 362 C LEU A 23 16.992 -0.327 -2.277 1.00 0.00 C ATOM 363 O LEU A 23 18.171 -0.439 -2.611 1.00 0.00 O ATOM 364 CB LEU A 23 15.033 -0.920 -3.714 1.00 0.00 C ATOM 365 CG LEU A 23 15.837 -0.588 -4.977 1.00 0.00 C ATOM 366 CD1 LEU A 23 15.030 -0.986 -6.213 1.00 0.00 C ATOM 367 CD2 LEU A 23 16.145 0.915 -5.018 1.00 0.00 C ATOM 0 H LEU A 23 14.230 -1.514 -1.458 1.00 0.00 H new ATOM 0 HA LEU A 23 16.513 -2.288 -2.967 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.291 -1.688 -3.935 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.488 -0.038 -3.376 1.00 0.00 H new ATOM 0 HG LEU A 23 16.776 -1.142 -4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 23 15.601 -0.750 -7.111 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.824 -2.056 -6.184 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.089 -0.436 -6.226 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.716 1.145 -5.917 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.211 1.478 -5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 23 16.726 1.191 -4.138 1.00 0.00 H new