USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 51 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 GLN : amide:sc=-0.00681 X(o=-0.0068,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.132 X(o=-0.13,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 -1.463 -10.915 -5.828 1.00 0.00 N ATOM 46 CA PRO A 4 -1.675 -10.968 -4.391 1.00 0.00 C ATOM 47 C PRO A 4 -2.696 -9.918 -3.948 1.00 0.00 C ATOM 48 O PRO A 4 -3.310 -10.052 -2.891 1.00 0.00 O ATOM 49 CB PRO A 4 -0.299 -10.751 -3.783 1.00 0.00 C ATOM 50 CG PRO A 4 0.549 -10.126 -4.880 1.00 0.00 C ATOM 51 CD PRO A 4 -0.193 -10.296 -6.196 1.00 0.00 C ATOM 0 HA PRO A 4 -2.096 -11.918 -4.063 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.355 -10.097 -2.913 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.132 -11.694 -3.446 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.723 -9.070 -4.673 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.526 -10.607 -4.928 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.348 -9.337 -6.690 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.368 -10.924 -6.889 1.00 0.00 H new ATOM 59 N PHE A 5 -2.845 -8.897 -4.779 1.00 0.00 N ATOM 60 CA PHE A 5 -3.781 -7.824 -4.487 1.00 0.00 C ATOM 61 C PHE A 5 -3.703 -6.724 -5.546 1.00 0.00 C ATOM 62 O PHE A 5 -3.070 -5.692 -5.329 1.00 0.00 O ATOM 63 CB PHE A 5 -3.381 -7.240 -3.130 1.00 0.00 C ATOM 64 CG PHE A 5 -4.232 -7.742 -1.961 1.00 0.00 C ATOM 65 CD1 PHE A 5 -5.569 -7.499 -1.940 1.00 0.00 C ATOM 66 CD2 PHE A 5 -3.649 -8.430 -0.943 1.00 0.00 C ATOM 67 CE1 PHE A 5 -6.358 -7.965 -0.855 1.00 0.00 C ATOM 68 CE2 PHE A 5 -4.438 -8.895 0.142 1.00 0.00 C ATOM 69 CZ PHE A 5 -5.775 -8.653 0.163 1.00 0.00 C ATOM 0 H PHE A 5 -2.333 -8.790 -5.655 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.800 -8.211 -4.480 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.336 -7.482 -2.936 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.453 -6.153 -3.178 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.031 -6.952 -2.748 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.586 -8.623 -0.960 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.421 -7.773 -0.838 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.975 -9.441 0.951 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.375 -9.007 0.988 1.00 0.00 H new ATOM 257 N GLN A 18 0.637 -1.235 -2.735 1.00 0.00 N ATOM 258 CA GLN A 18 1.281 -0.170 -1.986 1.00 0.00 C ATOM 259 C GLN A 18 2.802 -0.271 -2.122 1.00 0.00 C ATOM 260 O GLN A 18 3.527 -0.146 -1.137 1.00 0.00 O ATOM 261 CB GLN A 18 0.860 -0.200 -0.517 1.00 0.00 C ATOM 262 CG GLN A 18 1.318 1.066 0.211 1.00 0.00 C ATOM 263 CD GLN A 18 1.454 0.815 1.715 1.00 0.00 C ATOM 264 OE1 GLN A 18 0.481 0.664 2.436 1.00 0.00 O ATOM 265 NE2 GLN A 18 2.712 0.779 2.146 1.00 0.00 N ATOM 0 HA GLN A 18 0.960 0.785 -2.402 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.224 -0.292 -0.447 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.286 -1.078 -0.031 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.274 1.397 -0.194 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.603 1.869 0.036 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.480 0.913 1.489 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.908 0.617 3.134 1.00 0.00 H new ATOM 274 N HIS A 19 3.241 -0.495 -3.353 1.00 0.00 N ATOM 275 CA HIS A 19 4.662 -0.614 -3.630 1.00 0.00 C ATOM 276 C HIS A 19 5.225 -1.840 -2.908 1.00 0.00 C ATOM 277 O HIS A 19 5.446 -2.880 -3.526 1.00 0.00 O ATOM 278 CB HIS A 19 5.397 0.678 -3.266 1.00 0.00 C ATOM 279 CG HIS A 19 6.351 1.163 -4.331 1.00 0.00 C ATOM 280 ND1 HIS A 19 7.677 1.458 -4.070 1.00 0.00 N ATOM 281 CD2 HIS A 19 6.157 1.400 -5.660 1.00 0.00 C ATOM 282 CE1 HIS A 19 8.247 1.856 -5.199 1.00 0.00 C ATOM 283 NE2 HIS A 19 7.303 1.819 -6.183 1.00 0.00 N ATOM 0 H HIS A 19 2.637 -0.597 -4.169 1.00 0.00 H new ATOM 0 HA HIS A 19 4.816 -0.762 -4.699 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.662 1.458 -3.068 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.951 0.520 -2.341 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.229 1.269 -6.196 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.277 2.157 -5.319 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.453 2.072 -7.160 1.00 0.00 H new ATOM 291 N GLY A 20 5.442 -1.676 -1.612 1.00 0.00 N ATOM 292 CA GLY A 20 5.974 -2.756 -0.800 1.00 0.00 C ATOM 293 C GLY A 20 7.314 -2.362 -0.173 1.00 0.00 C ATOM 294 O GLY A 20 8.328 -3.016 -0.407 1.00 0.00 O ATOM 0 H GLY A 20 5.259 -0.811 -1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.262 -3.010 -0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.104 -3.647 -1.414 1.00 0.00 H new ATOM 298 N ARG A 21 7.274 -1.294 0.609 1.00 0.00 N ATOM 299 CA ARG A 21 8.471 -0.805 1.271 1.00 0.00 C ATOM 300 C ARG A 21 9.373 -1.975 1.669 1.00 0.00 C ATOM 301 O ARG A 21 9.068 -2.704 2.612 1.00 0.00 O ATOM 302 CB ARG A 21 8.119 0.007 2.519 1.00 0.00 C ATOM 303 CG ARG A 21 8.920 1.309 2.570 1.00 0.00 C ATOM 304 CD ARG A 21 9.795 1.364 3.824 1.00 0.00 C ATOM 305 NE ARG A 21 10.114 2.771 4.156 1.00 0.00 N ATOM 306 CZ ARG A 21 11.041 3.143 5.065 1.00 0.00 C ATOM 307 NH1 ARG A 21 11.749 2.214 5.740 1.00 0.00 N ATOM 308 NH2 ARG A 21 11.245 4.429 5.282 1.00 0.00 N ATOM 0 H ARG A 21 6.431 -0.753 0.799 1.00 0.00 H new ATOM 0 HA ARG A 21 8.997 -0.159 0.569 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.052 0.232 2.522 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.323 -0.585 3.412 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.546 1.390 1.681 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.239 2.160 2.559 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.278 0.893 4.660 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.715 0.802 3.661 1.00 0.00 H new ATOM 0 HE ARG A 21 9.602 3.505 3.668 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.586 1.222 5.565 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.447 2.503 6.425 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.706 5.125 4.767 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.941 4.727 5.965 1.00 0.00 H new ATOM 321 N ALA A 22 10.464 -2.118 0.931 1.00 0.00 N ATOM 322 CA ALA A 22 11.411 -3.187 1.196 1.00 0.00 C ATOM 323 C ALA A 22 10.647 -4.477 1.498 1.00 0.00 C ATOM 324 O ALA A 22 10.324 -4.757 2.652 1.00 0.00 O ATOM 325 CB ALA A 22 12.337 -2.776 2.344 1.00 0.00 C ATOM 0 H ALA A 22 10.713 -1.511 0.150 1.00 0.00 H new ATOM 0 HA ALA A 22 12.036 -3.371 0.322 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.048 -3.578 2.543 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.879 -1.871 2.068 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.745 -2.586 3.239 1.00 0.00 H new