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= -1.07! C(o=-4.1!,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.604 -0.686 -2.986 1.00 0.00 N ATOM 256 CA ALA A 16 6.811 0.041 -3.335 1.00 0.00 C ATOM 257 C ALA A 16 7.589 0.508 -2.106 1.00 0.00 C ATOM 258 O ALA A 16 8.789 0.269 -1.999 1.00 0.00 O ATOM 259 CB ALA A 16 6.449 1.250 -4.197 1.00 0.00 C ATOM 0 HA ALA A 16 7.454 -0.644 -3.888 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.356 1.795 -4.458 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.953 0.913 -5.107 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.779 1.906 -3.641 1.00 0.00 H new ATOM 265 N LEU A 17 6.911 1.193 -1.203 1.00 0.00 N ATOM 266 CA LEU A 17 7.562 1.734 -0.009 1.00 0.00 C ATOM 267 C LEU A 17 8.512 0.735 0.627 1.00 0.00 C ATOM 268 O LEU A 17 9.675 1.036 0.900 1.00 0.00 O ATOM 269 CB LEU A 17 6.510 2.195 1.009 1.00 0.00 C ATOM 270 CG LEU A 17 5.729 1.009 1.592 1.00 0.00 C ATOM 271 CD1 LEU A 17 6.419 0.502 2.864 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.314 1.468 1.949 1.00 0.00 C ATOM 0 H LEU A 17 5.912 1.391 -1.267 1.00 0.00 H new ATOM 0 HA LEU A 17 8.157 2.592 -0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.999 2.741 1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.818 2.887 0.529 1.00 0.00 H new ATOM 0 HG LEU A 17 5.692 0.208 0.854 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.858 -0.339 3.271 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.433 0.181 2.625 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.457 1.304 3.602 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.754 0.630 2.364 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.367 2.270 2.686 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.812 1.832 1.052 1.00 0.00 H new ATOM 284 N HIS A 18 8.004 -0.441 0.866 1.00 0.00 N ATOM 285 CA HIS A 18 8.797 -1.495 1.487 1.00 0.00 C ATOM 286 C HIS A 18 9.973 -1.862 0.607 1.00 0.00 C ATOM 287 O HIS A 18 11.113 -1.984 1.066 1.00 0.00 O ATOM 288 CB HIS A 18 7.917 -2.711 1.718 1.00 0.00 C ATOM 289 CG HIS A 18 7.650 -3.393 0.413 1.00 0.00 C ATOM 290 ND1 HIS A 18 7.018 -2.954 -0.716 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 8.074 -4.683 0.146 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 7.049 -3.954 -1.684 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 7.694 -4.976 -1.112 1.00 0.00 N flip ATOM 0 H HIS A 18 7.044 -0.706 0.644 1.00 0.00 H new ATOM 0 HA HIS A 18 9.184 -1.138 2.441 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.405 -3.400 2.407 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.977 -2.410 2.181 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.610 -5.334 0.821 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.640 -3.913 -2.683 1.00 0.00 H new ATOM 0 HE2 HIS A 18 7.876 -5.868 -1.572 1.00 0.00 H new ATOM 302 N LEU A 19 9.683 -2.018 -0.663 1.00 0.00 N ATOM 303 CA LEU A 19 10.705 -2.356 -1.632 1.00 0.00 C ATOM 304 C LEU A 19 11.677 -1.200 -1.735 1.00 0.00 C ATOM 305 O LEU A 19 12.870 -1.385 -1.968 1.00 0.00 O ATOM 306 CB LEU A 19 10.066 -2.627 -2.999 1.00 0.00 C ATOM 307 CG LEU A 19 11.154 -3.022 -4.009 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.876 -4.425 -4.547 1.00 0.00 C ATOM 309 CD2 LEU A 19 11.162 -2.027 -5.175 1.00 0.00 C ATOM 0 H LEU A 19 8.746 -1.916 -1.053 1.00 0.00 H new ATOM 0 HA LEU A 19 11.232 -3.255 -1.313 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.328 -3.424 -2.915 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.538 -1.739 -3.347 1.00 0.00 H new ATOM 0 HG LEU A 19 12.123 -3.009 -3.510 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.651 -4.700 -5.263 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.875 -5.137 -3.722 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.904 -4.440 -5.040 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.935 -2.310 -5.890 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.190 -2.037 -5.669 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.367 -1.025 -4.797 1.00 0.00 H new ATOM 321 N ALA A 20 11.147 -0.005 -1.541 1.00 0.00 N ATOM 322 CA ALA A 20 11.962 1.200 -1.603 1.00 0.00 C ATOM 323 C ALA A 20 13.066 1.126 -0.569 1.00 0.00 C ATOM 324 O ALA A 20 14.245 1.317 -0.874 1.00 0.00 O ATOM 325 CB ALA A 20 11.104 2.442 -1.351 1.00 0.00 C ATOM 0 H ALA A 20 10.161 0.159 -1.340 1.00 0.00 H new ATOM 0 HA ALA A 20 12.400 1.273 -2.599 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.730 3.333 -1.401 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.323 2.504 -2.109 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.647 2.375 -0.364 1.00 0.00 H new ATOM 331 N LEU A 21 12.674 0.829 0.656 1.00 0.00 N ATOM 332 CA LEU A 21 13.637 0.713 1.737 1.00 0.00 C ATOM 333 C LEU A 21 14.655 -0.355 1.384 1.00 0.00 C ATOM 334 O LEU A 21 15.864 -0.120 1.416 1.00 0.00 O ATOM 335 CB LEU A 21 12.929 0.348 3.049 1.00 0.00 C ATOM 336 CG LEU A 21 13.948 0.307 4.200 1.00 0.00 C ATOM 337 CD1 LEU A 21 14.532 1.704 4.426 1.00 0.00 C ATOM 338 CD2 LEU A 21 13.254 -0.169 5.482 1.00 0.00 C ATOM 0 H LEU A 21 11.704 0.665 0.927 1.00 0.00 H new ATOM 0 HA LEU A 21 14.140 1.670 1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 21 12.150 1.078 3.267 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.439 -0.621 2.951 1.00 0.00 H new ATOM 0 HG LEU A 21 14.752 -0.382 3.942 1.00 0.00 H new ATOM 0 HD11 LEU A 21 15.253 1.669 5.243 1.00 0.00 H new ATOM 0 HD12 LEU A 21 15.029 2.042 3.517 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.730 2.397 4.680 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.977 -0.198 6.298 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.447 0.519 5.736 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.844 -1.167 5.325 1.00 0.00 H new ATOM 350 N ALA A 22 14.148 -1.528 1.040 1.00 0.00 N ATOM 351 CA ALA A 22 15.001 -2.647 0.670 1.00 0.00 C ATOM 352 C ALA A 22 15.934 -2.245 -0.460 1.00 0.00 C ATOM 353 O ALA A 22 17.121 -2.592 -0.461 1.00 0.00 O ATOM 354 CB ALA A 22 14.146 -3.840 0.232 1.00 0.00 C ATOM 0 H ALA A 22 13.149 -1.731 1.009 1.00 0.00 H new ATOM 0 HA ALA A 22 15.595 -2.932 1.538 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.795 -4.672 -0.043 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.496 -4.143 1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.538 -3.556 -0.627 1.00 0.00 H new ATOM 360 N LEU A 23 15.390 -1.508 -1.415 1.00 0.00 N ATOM 361 CA LEU A 23 16.177 -1.050 -2.551 1.00 0.00 C ATOM 362 C LEU A 23 17.308 -0.167 -2.062 1.00 0.00 C ATOM 363 O LEU A 23 18.481 -0.427 -2.338 1.00 0.00 O ATOM 364 CB LEU A 23 15.292 -0.267 -3.530 1.00 0.00 C ATOM 365 CG LEU A 23 15.652 -0.629 -4.975 1.00 0.00 C ATOM 366 CD1 LEU A 23 17.148 -0.396 -5.215 1.00 0.00 C ATOM 367 CD2 LEU A 23 15.315 -2.101 -5.242 1.00 0.00 C ATOM 0 H LEU A 23 14.413 -1.215 -1.428 1.00 0.00 H new ATOM 0 HA LEU A 23 16.590 -1.916 -3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.242 -0.492 -3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.422 0.804 -3.372 1.00 0.00 H new ATOM 0 HG LEU A 23 15.076 0.003 -5.651 1.00 0.00 H new ATOM 0 HD11 LEU A 23 17.396 -0.656 -6.244 1.00 0.00 H new ATOM 0 HD12 LEU A 23 17.386 0.653 -5.038 1.00 0.00 H new ATOM 0 HD13 LEU A 23 17.727 -1.019 -4.534 1.00 0.00 H new ATOM 0 HD21 LEU A 23 15.573 -2.353 -6.271 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.883 -2.734 -4.560 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.249 -2.264 -5.085 1.00 0.00 H new