USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=1 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 :FLIP amide:sc= -0.1 F(o=-0.72,f=-0.1) USER MOD Single : A 19 HIS : no HD1:sc=-0.00952 X(o=-0.0095,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 5.162 -11.284 -4.804 1.00 0.00 N ATOM 46 CA PRO A 4 4.142 -10.534 -4.090 1.00 0.00 C ATOM 47 C PRO A 4 2.740 -10.996 -4.491 1.00 0.00 C ATOM 48 O PRO A 4 1.782 -10.802 -3.744 1.00 0.00 O ATOM 49 CB PRO A 4 4.410 -9.079 -4.437 1.00 0.00 C ATOM 50 CG PRO A 4 5.269 -9.100 -5.691 1.00 0.00 C ATOM 51 CD PRO A 4 5.791 -10.516 -5.875 1.00 0.00 C ATOM 0 HA PRO A 4 4.184 -10.687 -3.012 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.478 -8.541 -4.611 1.00 0.00 H new ATOM 0 HB3 PRO A 4 4.923 -8.571 -3.621 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.685 -8.793 -6.559 1.00 0.00 H new ATOM 0 HG3 PRO A 4 6.097 -8.397 -5.598 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.525 -10.912 -6.855 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.878 -10.550 -5.801 1.00 0.00 H new ATOM 59 N PHE A 5 2.664 -11.596 -5.669 1.00 0.00 N ATOM 60 CA PHE A 5 1.394 -12.087 -6.179 1.00 0.00 C ATOM 61 C PHE A 5 0.266 -11.096 -5.885 1.00 0.00 C ATOM 62 O PHE A 5 -0.392 -11.187 -4.850 1.00 0.00 O ATOM 63 CB PHE A 5 1.101 -13.403 -5.455 1.00 0.00 C ATOM 64 CG PHE A 5 1.545 -14.648 -6.226 1.00 0.00 C ATOM 65 CD1 PHE A 5 2.864 -14.848 -6.492 1.00 0.00 C ATOM 66 CD2 PHE A 5 0.622 -15.554 -6.645 1.00 0.00 C ATOM 67 CE1 PHE A 5 3.276 -16.004 -7.207 1.00 0.00 C ATOM 68 CE2 PHE A 5 1.034 -16.710 -7.360 1.00 0.00 C ATOM 69 CZ PHE A 5 2.352 -16.910 -7.626 1.00 0.00 C ATOM 0 H PHE A 5 3.461 -11.754 -6.286 1.00 0.00 H new ATOM 0 HA PHE A 5 1.453 -12.220 -7.259 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.599 -13.391 -4.485 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.030 -13.470 -5.263 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.597 -14.128 -6.160 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.425 -15.395 -6.434 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.323 -16.164 -7.418 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.301 -17.430 -7.692 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.666 -17.789 -8.170 1.00 0.00 H new ATOM 257 N GLN A 18 0.822 -0.633 -3.723 1.00 0.00 N ATOM 258 CA GLN A 18 1.378 0.488 -2.985 1.00 0.00 C ATOM 259 C GLN A 18 1.884 0.024 -1.617 1.00 0.00 C ATOM 260 O GLN A 18 2.378 0.829 -0.830 1.00 0.00 O ATOM 261 CB GLN A 18 0.351 1.612 -2.838 1.00 0.00 C ATOM 262 CG GLN A 18 0.926 2.946 -3.318 1.00 0.00 C ATOM 263 CD GLN A 18 2.071 3.406 -2.414 1.00 0.00 C ATOM 264 OE1 GLN A 18 3.276 3.026 -2.830 1.00 0.00 O flip ATOM 265 NE2 GLN A 18 1.874 4.064 -1.405 1.00 0.00 N flip ATOM 0 HA GLN A 18 2.223 0.885 -3.548 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.543 1.370 -3.412 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.047 1.697 -1.795 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.285 2.844 -4.342 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.141 3.702 -3.329 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.923 4.322 -1.142 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.660 4.355 -0.825 1.00 0.00 H new ATOM 274 N HIS A 19 1.743 -1.272 -1.378 1.00 0.00 N ATOM 275 CA HIS A 19 2.178 -1.851 -0.119 1.00 0.00 C ATOM 276 C HIS A 19 3.545 -1.280 0.263 1.00 0.00 C ATOM 277 O HIS A 19 3.803 -1.008 1.435 1.00 0.00 O ATOM 278 CB HIS A 19 2.174 -3.379 -0.195 1.00 0.00 C ATOM 279 CG HIS A 19 0.936 -4.020 0.386 1.00 0.00 C ATOM 280 ND1 HIS A 19 0.981 -5.150 1.183 1.00 0.00 N ATOM 281 CD2 HIS A 19 -0.379 -3.676 0.279 1.00 0.00 C ATOM 282 CE1 HIS A 19 -0.258 -5.465 1.533 1.00 0.00 C ATOM 283 NE2 HIS A 19 -1.099 -4.550 0.971 1.00 0.00 N ATOM 0 H HIS A 19 1.334 -1.937 -2.035 1.00 0.00 H new ATOM 0 HA HIS A 19 1.477 -1.582 0.671 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.272 -3.681 -1.238 1.00 0.00 H new ATOM 0 HB3 HIS A 19 3.049 -3.761 0.331 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.769 -2.835 -0.275 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.550 -6.299 2.154 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -2.114 -4.539 1.067 1.00 0.00 H new ATOM 291 N GLY A 20 4.385 -1.115 -0.748 1.00 0.00 N ATOM 292 CA GLY A 20 5.719 -0.581 -0.533 1.00 0.00 C ATOM 293 C GLY A 20 6.788 -1.564 -1.014 1.00 0.00 C ATOM 294 O GLY A 20 7.727 -1.176 -1.707 1.00 0.00 O ATOM 0 H GLY A 20 4.168 -1.342 -1.718 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.825 0.365 -1.063 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.864 -0.371 0.527 1.00 0.00 H new ATOM 298 N ARG A 21 6.608 -2.820 -0.628 1.00 0.00 N ATOM 299 CA ARG A 21 7.545 -3.861 -1.012 1.00 0.00 C ATOM 300 C ARG A 21 8.973 -3.451 -0.649 1.00 0.00 C ATOM 301 O ARG A 21 9.592 -2.653 -1.352 1.00 0.00 O ATOM 302 CB ARG A 21 7.470 -4.145 -2.514 1.00 0.00 C ATOM 303 CG ARG A 21 7.643 -5.638 -2.800 1.00 0.00 C ATOM 304 CD ARG A 21 6.290 -6.307 -3.055 1.00 0.00 C ATOM 305 NE ARG A 21 5.947 -7.201 -1.926 1.00 0.00 N ATOM 306 CZ ARG A 21 5.302 -6.796 -0.811 1.00 0.00 C ATOM 307 NH1 ARG A 21 4.925 -5.508 -0.666 1.00 0.00 N ATOM 308 NH2 ARG A 21 5.045 -7.679 0.135 1.00 0.00 N ATOM 0 H ARG A 21 5.828 -3.139 -0.054 1.00 0.00 H new ATOM 0 HA ARG A 21 7.274 -4.766 -0.469 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.511 -3.805 -2.904 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.244 -3.580 -3.034 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.289 -5.773 -3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.137 -6.119 -1.956 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.517 -5.548 -3.177 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.326 -6.877 -3.983 1.00 0.00 H new ATOM 0 HE ARG A 21 6.214 -8.183 -1.995 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.127 -4.832 -1.402 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.438 -5.211 0.180 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.333 -8.651 0.018 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.559 -7.390 0.984 1.00 0.00 H new ATOM 321 N ALA A 22 9.457 -4.015 0.447 1.00 0.00 N ATOM 322 CA ALA A 22 10.801 -3.718 0.913 1.00 0.00 C ATOM 323 C ALA A 22 11.508 -5.023 1.285 1.00 0.00 C ATOM 324 O ALA A 22 10.887 -6.086 1.305 1.00 0.00 O ATOM 325 CB ALA A 22 10.731 -2.738 2.085 1.00 0.00 C ATOM 0 H ALA A 22 8.942 -4.677 1.027 1.00 0.00 H new ATOM 0 HA ALA A 22 11.383 -3.241 0.124 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.739 -2.516 2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.248 -1.816 1.760 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.156 -3.183 2.897 1.00 0.00 H new