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= -0.279 K(o=-0.28,f=-2.8!) USER MOD Single : A 19 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 3.811 -5.147 -11.351 1.00 0.00 N ATOM 46 CA PRO A 4 2.807 -6.196 -11.322 1.00 0.00 C ATOM 47 C PRO A 4 1.668 -5.892 -12.298 1.00 0.00 C ATOM 48 O PRO A 4 1.549 -4.770 -12.788 1.00 0.00 O ATOM 49 CB PRO A 4 2.347 -6.260 -9.874 1.00 0.00 C ATOM 50 CG PRO A 4 2.767 -4.943 -9.245 1.00 0.00 C ATOM 51 CD PRO A 4 3.756 -4.272 -10.184 1.00 0.00 C ATOM 0 HA PRO A 4 3.197 -7.161 -11.645 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.267 -6.395 -9.813 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.804 -7.103 -9.356 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.899 -4.303 -9.084 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.223 -5.114 -8.270 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.426 -3.269 -10.456 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.737 -4.170 -9.719 1.00 0.00 H new ATOM 59 N PHE A 5 0.861 -6.911 -12.552 1.00 0.00 N ATOM 60 CA PHE A 5 -0.263 -6.767 -13.461 1.00 0.00 C ATOM 61 C PHE A 5 -1.589 -6.773 -12.697 1.00 0.00 C ATOM 62 O PHE A 5 -2.205 -7.823 -12.522 1.00 0.00 O ATOM 63 CB PHE A 5 -0.229 -7.969 -14.408 1.00 0.00 C ATOM 64 CG PHE A 5 0.600 -7.739 -15.674 1.00 0.00 C ATOM 65 CD1 PHE A 5 0.322 -6.685 -16.487 1.00 0.00 C ATOM 66 CD2 PHE A 5 1.615 -8.589 -15.985 1.00 0.00 C ATOM 67 CE1 PHE A 5 1.090 -6.472 -17.661 1.00 0.00 C ATOM 68 CE2 PHE A 5 2.384 -8.376 -17.160 1.00 0.00 C ATOM 69 CZ PHE A 5 2.105 -7.323 -17.973 1.00 0.00 C ATOM 0 H PHE A 5 0.963 -7.840 -12.144 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.188 -5.822 -13.999 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.174 -8.829 -13.873 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.250 -8.222 -14.695 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.484 -6.010 -16.239 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.836 -9.426 -15.339 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.869 -5.635 -18.307 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.190 -9.051 -17.407 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.689 -7.162 -18.867 1.00 0.00 H new ATOM 257 N GLN A 18 -0.048 -1.733 -2.871 1.00 0.00 N ATOM 258 CA GLN A 18 0.370 -1.226 -1.576 1.00 0.00 C ATOM 259 C GLN A 18 1.860 -0.878 -1.598 1.00 0.00 C ATOM 260 O GLN A 18 2.635 -1.398 -0.798 1.00 0.00 O ATOM 261 CB GLN A 18 0.059 -2.232 -0.466 1.00 0.00 C ATOM 262 CG GLN A 18 0.300 -1.619 0.914 1.00 0.00 C ATOM 263 CD GLN A 18 -1.021 -1.225 1.578 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.098 -1.414 1.036 1.00 0.00 O ATOM 265 NE2 GLN A 18 -0.879 -0.668 2.777 1.00 0.00 N ATOM 0 HA GLN A 18 -0.193 -0.317 -1.365 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.978 -2.558 -0.547 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.682 -3.118 -0.588 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.830 -2.333 1.545 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.939 -0.741 0.819 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.052 -0.539 3.172 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.701 -0.370 3.301 1.00 0.00 H new ATOM 274 N HIS A 19 2.215 0.003 -2.523 1.00 0.00 N ATOM 275 CA HIS A 19 3.598 0.427 -2.659 1.00 0.00 C ATOM 276 C HIS A 19 4.463 -0.766 -3.068 1.00 0.00 C ATOM 277 O HIS A 19 4.829 -0.902 -4.233 1.00 0.00 O ATOM 278 CB HIS A 19 4.088 1.104 -1.377 1.00 0.00 C ATOM 279 CG HIS A 19 4.818 2.405 -1.610 1.00 0.00 C ATOM 280 ND1 HIS A 19 5.998 2.729 -0.963 1.00 0.00 N ATOM 281 CD2 HIS A 19 4.525 3.458 -2.426 1.00 0.00 C ATOM 282 CE1 HIS A 19 6.387 3.926 -1.376 1.00 0.00 C ATOM 283 NE2 HIS A 19 5.473 4.376 -2.283 1.00 0.00 N ATOM 0 H HIS A 19 1.569 0.434 -3.185 1.00 0.00 H new ATOM 0 HA HIS A 19 3.677 1.175 -3.448 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.233 1.290 -0.727 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.749 0.419 -0.846 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.667 3.532 -3.078 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.272 4.453 -1.052 1.00 0.00 H new ATOM 0 HE2 HIS A 19 5.512 5.271 -2.771 1.00 0.00 H new ATOM 291 N GLY A 20 4.765 -1.601 -2.084 1.00 0.00 N ATOM 292 CA GLY A 20 5.580 -2.779 -2.326 1.00 0.00 C ATOM 293 C GLY A 20 6.390 -3.150 -1.083 1.00 0.00 C ATOM 294 O GLY A 20 6.264 -4.257 -0.562 1.00 0.00 O ATOM 0 H GLY A 20 4.460 -1.485 -1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.941 -3.615 -2.611 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.254 -2.593 -3.162 1.00 0.00 H new ATOM 298 N ARG A 21 7.206 -2.203 -0.642 1.00 0.00 N ATOM 299 CA ARG A 21 8.036 -2.415 0.530 1.00 0.00 C ATOM 300 C ARG A 21 9.094 -3.484 0.245 1.00 0.00 C ATOM 301 O ARG A 21 8.815 -4.474 -0.430 1.00 0.00 O ATOM 302 CB ARG A 21 7.194 -2.850 1.731 1.00 0.00 C ATOM 303 CG ARG A 21 7.080 -1.721 2.758 1.00 0.00 C ATOM 304 CD ARG A 21 5.802 -1.861 3.586 1.00 0.00 C ATOM 305 NE ARG A 21 5.900 -1.036 4.811 1.00 0.00 N ATOM 306 CZ ARG A 21 4.985 -1.044 5.805 1.00 0.00 C ATOM 307 NH1 ARG A 21 3.895 -1.836 5.725 1.00 0.00 N ATOM 308 NH2 ARG A 21 5.174 -0.266 6.855 1.00 0.00 N ATOM 0 H ARG A 21 7.309 -1.286 -1.077 1.00 0.00 H new ATOM 0 HA ARG A 21 8.523 -1.469 0.766 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.199 -3.143 1.395 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.644 -3.726 2.197 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.948 -1.735 3.417 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.083 -0.758 2.247 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.940 -1.549 2.996 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.644 -2.906 3.853 1.00 0.00 H new ATOM 0 HE ARG A 21 6.709 -0.423 4.911 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.758 -2.434 4.910 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.209 -1.837 6.479 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.001 0.329 6.907 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.493 -0.260 7.614 1.00 0.00 H new ATOM 321 N ALA A 22 10.286 -3.247 0.771 1.00 0.00 N ATOM 322 CA ALA A 22 11.387 -4.177 0.581 1.00 0.00 C ATOM 323 C ALA A 22 12.033 -4.478 1.934 1.00 0.00 C ATOM 324 O ALA A 22 12.088 -3.612 2.807 1.00 0.00 O ATOM 325 CB ALA A 22 12.380 -3.593 -0.424 1.00 0.00 C ATOM 0 H ALA A 22 10.514 -2.424 1.329 1.00 0.00 H new ATOM 0 HA ALA A 22 11.027 -5.121 0.171 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.206 -4.290 -0.567 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.878 -3.426 -1.377 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.766 -2.646 -0.046 1.00 0.00 H new