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 X(o=0,f=-0.23) USER MOD Single : A 19 HIS : no HD1:sc= -0.0491 X(o=-0.049,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 -0.416 -6.879 -17.136 1.00 0.00 N ATOM 46 CA PRO A 4 -0.392 -5.541 -16.570 1.00 0.00 C ATOM 47 C PRO A 4 0.631 -5.444 -15.437 1.00 0.00 C ATOM 48 O PRO A 4 1.795 -5.118 -15.672 1.00 0.00 O ATOM 49 CB PRO A 4 -1.817 -5.285 -16.107 1.00 0.00 C ATOM 50 CG PRO A 4 -2.475 -6.651 -16.007 1.00 0.00 C ATOM 51 CD PRO A 4 -1.585 -7.651 -16.728 1.00 0.00 C ATOM 0 HA PRO A 4 -0.079 -4.785 -17.290 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.829 -4.774 -15.144 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.348 -4.646 -16.813 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.603 -6.937 -14.963 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.468 -6.630 -16.456 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.306 -8.477 -16.073 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.093 -8.085 -17.589 1.00 0.00 H new ATOM 59 N PHE A 5 0.161 -5.731 -14.232 1.00 0.00 N ATOM 60 CA PHE A 5 1.021 -5.680 -13.062 1.00 0.00 C ATOM 61 C PHE A 5 0.194 -5.605 -11.777 1.00 0.00 C ATOM 62 O PHE A 5 0.656 -6.014 -10.712 1.00 0.00 O ATOM 63 CB PHE A 5 1.867 -4.411 -13.183 1.00 0.00 C ATOM 64 CG PHE A 5 3.315 -4.666 -13.604 1.00 0.00 C ATOM 65 CD1 PHE A 5 4.029 -5.662 -13.015 1.00 0.00 C ATOM 66 CD2 PHE A 5 3.888 -3.898 -14.569 1.00 0.00 C ATOM 67 CE1 PHE A 5 5.373 -5.899 -13.406 1.00 0.00 C ATOM 68 CE2 PHE A 5 5.233 -4.135 -14.961 1.00 0.00 C ATOM 69 CZ PHE A 5 5.947 -5.131 -14.371 1.00 0.00 C ATOM 0 H PHE A 5 -0.804 -6.000 -14.041 1.00 0.00 H new ATOM 0 HA PHE A 5 1.638 -6.578 -13.015 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.401 -3.744 -13.908 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.864 -3.892 -12.224 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.574 -6.273 -12.250 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.320 -3.108 -15.038 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.940 -6.690 -12.937 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.688 -3.525 -15.727 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.969 -5.312 -14.669 1.00 0.00 H new ATOM 257 N GLN A 18 1.031 -0.984 -3.459 1.00 0.00 N ATOM 258 CA GLN A 18 1.721 0.190 -2.953 1.00 0.00 C ATOM 259 C GLN A 18 2.044 0.018 -1.467 1.00 0.00 C ATOM 260 O GLN A 18 2.626 0.907 -0.848 1.00 0.00 O ATOM 261 CB GLN A 18 0.895 1.456 -3.191 1.00 0.00 C ATOM 262 CG GLN A 18 1.749 2.558 -3.820 1.00 0.00 C ATOM 263 CD GLN A 18 2.473 3.371 -2.745 1.00 0.00 C ATOM 264 OE1 GLN A 18 3.586 3.070 -2.346 1.00 0.00 O ATOM 265 NE2 GLN A 18 1.782 4.416 -2.299 1.00 0.00 N ATOM 0 HA GLN A 18 2.659 0.299 -3.498 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.052 1.227 -3.843 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.481 1.807 -2.246 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.478 2.115 -4.499 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.118 3.217 -4.416 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.855 4.612 -2.675 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.179 5.021 -1.580 1.00 0.00 H new ATOM 274 N HIS A 19 1.652 -1.131 -0.939 1.00 0.00 N ATOM 275 CA HIS A 19 1.892 -1.432 0.463 1.00 0.00 C ATOM 276 C HIS A 19 3.292 -0.957 0.857 1.00 0.00 C ATOM 277 O HIS A 19 3.476 -0.368 1.920 1.00 0.00 O ATOM 278 CB HIS A 19 1.669 -2.919 0.746 1.00 0.00 C ATOM 279 CG HIS A 19 0.362 -3.222 1.439 1.00 0.00 C ATOM 280 ND1 HIS A 19 0.251 -4.163 2.449 1.00 0.00 N ATOM 281 CD2 HIS A 19 -0.884 -2.699 1.261 1.00 0.00 C ATOM 282 CE1 HIS A 19 -1.012 -4.198 2.850 1.00 0.00 C ATOM 283 NE2 HIS A 19 -1.713 -3.290 2.112 1.00 0.00 N ATOM 0 H HIS A 19 1.169 -1.866 -1.456 1.00 0.00 H new ATOM 0 HA HIS A 19 1.175 -0.893 1.082 1.00 0.00 H new ATOM 0 HB2 HIS A 19 1.705 -3.467 -0.195 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.489 -3.288 1.362 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.151 -1.933 0.548 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.415 -4.834 3.625 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -2.711 -3.097 2.200 1.00 0.00 H new ATOM 291 N GLY A 20 4.245 -1.231 -0.023 1.00 0.00 N ATOM 292 CA GLY A 20 5.623 -0.840 0.219 1.00 0.00 C ATOM 293 C GLY A 20 6.571 -2.026 0.030 1.00 0.00 C ATOM 294 O GLY A 20 6.816 -2.785 0.967 1.00 0.00 O ATOM 0 H GLY A 20 4.089 -1.719 -0.905 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.901 -0.035 -0.462 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.721 -0.449 1.232 1.00 0.00 H new ATOM 298 N ARG A 21 7.078 -2.148 -1.188 1.00 0.00 N ATOM 299 CA ARG A 21 7.994 -3.229 -1.512 1.00 0.00 C ATOM 300 C ARG A 21 8.884 -3.549 -0.309 1.00 0.00 C ATOM 301 O ARG A 21 9.475 -2.650 0.287 1.00 0.00 O ATOM 302 CB ARG A 21 8.876 -2.864 -2.708 1.00 0.00 C ATOM 303 CG ARG A 21 9.544 -4.108 -3.298 1.00 0.00 C ATOM 304 CD ARG A 21 10.471 -3.736 -4.456 1.00 0.00 C ATOM 305 NE ARG A 21 10.305 -4.699 -5.566 1.00 0.00 N ATOM 306 CZ ARG A 21 10.563 -4.414 -6.861 1.00 0.00 C ATOM 307 NH1 ARG A 21 11.001 -3.188 -7.218 1.00 0.00 N ATOM 308 NH2 ARG A 21 10.379 -5.351 -7.772 1.00 0.00 N ATOM 0 H ARG A 21 6.872 -1.517 -1.962 1.00 0.00 H new ATOM 0 HA ARG A 21 7.397 -4.104 -1.769 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.273 -2.374 -3.472 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.639 -2.150 -2.397 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.113 -4.622 -2.523 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.781 -4.804 -3.647 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.247 -2.727 -4.802 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.507 -3.734 -4.117 1.00 0.00 H new ATOM 0 HE ARG A 21 9.975 -5.637 -5.340 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.139 -2.469 -6.508 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.194 -2.981 -8.198 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.047 -6.274 -7.494 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.569 -5.152 -8.754 1.00 0.00 H new ATOM 321 N ALA A 22 8.952 -4.832 0.011 1.00 0.00 N ATOM 322 CA ALA A 22 9.760 -5.282 1.132 1.00 0.00 C ATOM 323 C ALA A 22 11.214 -5.431 0.681 1.00 0.00 C ATOM 324 O ALA A 22 11.579 -6.435 0.072 1.00 0.00 O ATOM 325 CB ALA A 22 9.185 -6.588 1.685 1.00 0.00 C ATOM 0 H ALA A 22 8.461 -5.575 -0.486 1.00 0.00 H new ATOM 0 HA ALA A 22 9.738 -4.549 1.938 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.791 -6.925 2.526 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.161 -6.422 2.020 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.193 -7.348 0.904 1.00 0.00 H new