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= -0.785 F(o=-3.7!,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.494 -0.710 -2.734 1.00 0.00 N ATOM 256 CA ALA A 16 6.530 0.200 -3.140 1.00 0.00 C ATOM 257 C ALA A 16 7.459 0.563 -1.987 1.00 0.00 C ATOM 258 O ALA A 16 8.652 0.263 -2.019 1.00 0.00 O ATOM 259 CB ALA A 16 5.876 1.464 -3.693 1.00 0.00 C ATOM 0 HA ALA A 16 7.138 -0.288 -3.902 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.649 2.166 -4.006 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.252 1.206 -4.548 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.260 1.923 -2.920 1.00 0.00 H new ATOM 265 N LEU A 17 6.903 1.226 -0.982 1.00 0.00 N ATOM 266 CA LEU A 17 7.684 1.671 0.174 1.00 0.00 C ATOM 267 C LEU A 17 8.696 0.625 0.580 1.00 0.00 C ATOM 268 O LEU A 17 9.874 0.922 0.788 1.00 0.00 O ATOM 269 CB LEU A 17 6.767 2.012 1.357 1.00 0.00 C ATOM 270 CG LEU A 17 6.047 0.763 1.879 1.00 0.00 C ATOM 271 CD1 LEU A 17 6.791 0.202 3.099 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.623 1.142 2.288 1.00 0.00 C ATOM 0 H LEU A 17 5.913 1.470 -0.940 1.00 0.00 H new ATOM 0 HA LEU A 17 8.221 2.573 -0.117 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.355 2.458 2.159 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.033 2.756 1.048 1.00 0.00 H new ATOM 0 HG LEU A 17 6.022 0.006 1.095 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.274 -0.685 3.464 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.809 -0.063 2.814 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.819 0.955 3.886 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.104 0.259 2.660 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.659 1.899 3.071 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.090 1.539 1.424 1.00 0.00 H new ATOM 284 N HIS A 18 8.233 -0.601 0.671 1.00 0.00 N ATOM 285 CA HIS A 18 9.125 -1.704 1.039 1.00 0.00 C ATOM 286 C HIS A 18 10.255 -1.785 0.043 1.00 0.00 C ATOM 287 O HIS A 18 11.432 -1.673 0.385 1.00 0.00 O ATOM 288 CB HIS A 18 8.411 -3.055 1.017 1.00 0.00 C ATOM 289 CG HIS A 18 7.064 -2.947 1.657 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.873 -2.491 1.171 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.823 -3.342 2.961 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.892 -2.597 2.155 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.521 -3.115 3.216 1.00 0.00 N flip ATOM 0 H HIS A 18 7.263 -0.868 0.501 1.00 0.00 H new ATOM 0 HA HIS A 18 9.482 -1.502 2.049 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.305 -3.400 -0.012 1.00 0.00 H new ATOM 0 HB3 HIS A 18 9.011 -3.798 1.542 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.546 -3.756 3.648 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.851 -2.321 2.078 1.00 0.00 H new ATOM 0 HE2 HIS A 18 5.069 -3.314 4.109 1.00 0.00 H new ATOM 302 N LEU A 19 9.863 -1.980 -1.200 1.00 0.00 N ATOM 303 CA LEU A 19 10.809 -2.084 -2.293 1.00 0.00 C ATOM 304 C LEU A 19 11.693 -0.850 -2.310 1.00 0.00 C ATOM 305 O LEU A 19 12.850 -0.900 -2.719 1.00 0.00 O ATOM 306 CB LEU A 19 10.031 -2.221 -3.609 1.00 0.00 C ATOM 307 CG LEU A 19 10.925 -1.877 -4.809 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.599 -2.813 -5.978 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.676 -0.428 -5.234 1.00 0.00 C ATOM 0 H LEU A 19 8.886 -2.070 -1.480 1.00 0.00 H new ATOM 0 HA LEU A 19 11.445 -2.960 -2.167 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.655 -3.239 -3.710 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.164 -1.561 -3.595 1.00 0.00 H new ATOM 0 HG LEU A 19 11.971 -1.999 -4.526 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.234 -2.567 -6.829 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.777 -3.846 -5.678 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.553 -2.693 -6.260 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.311 -0.184 -6.086 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.630 -0.306 -5.514 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.910 0.240 -4.405 1.00 0.00 H new ATOM 321 N ALA A 20 11.132 0.251 -1.847 1.00 0.00 N ATOM 322 CA ALA A 20 11.873 1.506 -1.802 1.00 0.00 C ATOM 323 C ALA A 20 12.965 1.425 -0.751 1.00 0.00 C ATOM 324 O ALA A 20 14.159 1.515 -1.057 1.00 0.00 O ATOM 325 CB ALA A 20 10.927 2.668 -1.485 1.00 0.00 C ATOM 0 H ALA A 20 10.175 0.307 -1.499 1.00 0.00 H new ATOM 0 HA ALA A 20 12.329 1.680 -2.777 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.492 3.599 -1.454 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.160 2.734 -2.257 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.454 2.499 -0.518 1.00 0.00 H new ATOM 331 N LEU A 21 12.552 1.244 0.488 1.00 0.00 N ATOM 332 CA LEU A 21 13.497 1.141 1.588 1.00 0.00 C ATOM 333 C LEU A 21 14.427 -0.039 1.360 1.00 0.00 C ATOM 334 O LEU A 21 15.652 0.079 1.480 1.00 0.00 O ATOM 335 CB LEU A 21 12.753 0.957 2.915 1.00 0.00 C ATOM 336 CG LEU A 21 12.320 2.324 3.465 1.00 0.00 C ATOM 337 CD1 LEU A 21 10.961 2.709 2.879 1.00 0.00 C ATOM 338 CD2 LEU A 21 12.217 2.256 4.987 1.00 0.00 C ATOM 0 H LEU A 21 11.572 1.165 0.760 1.00 0.00 H new ATOM 0 HA LEU A 21 14.080 2.061 1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.880 0.321 2.767 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.396 0.452 3.636 1.00 0.00 H new ATOM 0 HG LEU A 21 13.060 3.074 3.185 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.657 3.679 3.272 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.036 2.764 1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.220 1.958 3.154 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.910 3.227 5.375 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.481 1.503 5.269 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.187 1.989 5.406 1.00 0.00 H new ATOM 350 N ALA A 22 13.826 -1.170 1.027 1.00 0.00 N ATOM 351 CA ALA A 22 14.580 -2.395 0.775 1.00 0.00 C ATOM 352 C ALA A 22 15.617 -2.180 -0.315 1.00 0.00 C ATOM 353 O ALA A 22 16.723 -2.722 -0.251 1.00 0.00 O ATOM 354 CB ALA A 22 13.635 -3.527 0.364 1.00 0.00 C ATOM 0 H ALA A 22 12.816 -1.269 0.924 1.00 0.00 H new ATOM 0 HA ALA A 22 15.092 -2.668 1.698 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.212 -4.433 0.180 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.917 -3.710 1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.102 -3.245 -0.544 1.00 0.00 H new ATOM 360 N LEU A 23 15.258 -1.390 -1.317 1.00 0.00 N ATOM 361 CA LEU A 23 16.178 -1.118 -2.414 1.00 0.00 C ATOM 362 C LEU A 23 17.452 -0.502 -1.861 1.00 0.00 C ATOM 363 O LEU A 23 18.555 -0.959 -2.157 1.00 0.00 O ATOM 364 CB LEU A 23 15.523 -0.181 -3.438 1.00 0.00 C ATOM 365 CG LEU A 23 16.536 0.217 -4.519 1.00 0.00 C ATOM 366 CD1 LEU A 23 17.098 -1.034 -5.208 1.00 0.00 C ATOM 367 CD2 LEU A 23 15.840 1.097 -5.561 1.00 0.00 C ATOM 0 H LEU A 23 14.350 -0.932 -1.394 1.00 0.00 H new ATOM 0 HA LEU A 23 16.425 -2.051 -2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.666 -0.674 -3.897 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.147 0.711 -2.937 1.00 0.00 H new ATOM 0 HG LEU A 23 17.356 0.764 -4.054 1.00 0.00 H new ATOM 0 HD11 LEU A 23 17.816 -0.737 -5.973 1.00 0.00 H new ATOM 0 HD12 LEU A 23 17.594 -1.664 -4.470 1.00 0.00 H new ATOM 0 HD13 LEU A 23 16.284 -1.591 -5.671 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.555 1.383 -6.332 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.019 0.543 -6.016 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.449 1.993 -5.078 1.00 0.00 H new