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= -0.839! F(o=-1.5,f=-0.84!) USER MOD Single : A 19 HIS : no HD1:sc= -0.0628 X(o=-0.063,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 -0.011 7.910 -10.267 1.00 0.00 N ATOM 46 CA PRO A 4 0.045 7.581 -11.681 1.00 0.00 C ATOM 47 C PRO A 4 0.704 6.218 -11.902 1.00 0.00 C ATOM 48 O PRO A 4 1.438 5.733 -11.042 1.00 0.00 O ATOM 49 CB PRO A 4 0.817 8.723 -12.321 1.00 0.00 C ATOM 50 CG PRO A 4 1.562 9.409 -11.187 1.00 0.00 C ATOM 51 CD PRO A 4 0.973 8.916 -9.876 1.00 0.00 C ATOM 0 HA PRO A 4 -0.944 7.485 -12.129 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.510 8.351 -13.075 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.143 9.418 -12.822 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.627 9.181 -11.237 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.464 10.492 -11.266 1.00 0.00 H new ATOM 0 HD2 PRO A 4 1.742 8.489 -9.232 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.508 9.730 -9.320 1.00 0.00 H new ATOM 59 N PHE A 5 0.417 5.637 -13.058 1.00 0.00 N ATOM 60 CA PHE A 5 0.972 4.340 -13.402 1.00 0.00 C ATOM 61 C PHE A 5 0.405 3.244 -12.497 1.00 0.00 C ATOM 62 O PHE A 5 0.872 2.106 -12.527 1.00 0.00 O ATOM 63 CB PHE A 5 2.484 4.429 -13.189 1.00 0.00 C ATOM 64 CG PHE A 5 3.310 3.830 -14.328 1.00 0.00 C ATOM 65 CD1 PHE A 5 3.673 4.605 -15.385 1.00 0.00 C ATOM 66 CD2 PHE A 5 3.681 2.522 -14.285 1.00 0.00 C ATOM 67 CE1 PHE A 5 4.440 4.048 -16.443 1.00 0.00 C ATOM 68 CE2 PHE A 5 4.447 1.966 -15.343 1.00 0.00 C ATOM 69 CZ PHE A 5 4.812 2.741 -16.399 1.00 0.00 C ATOM 0 H PHE A 5 -0.193 6.042 -13.768 1.00 0.00 H new ATOM 0 HA PHE A 5 0.721 4.089 -14.433 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.762 5.476 -13.064 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.740 3.918 -12.261 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.378 5.643 -15.420 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.393 1.906 -13.446 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.728 4.663 -17.283 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.740 0.927 -15.309 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.397 2.319 -17.202 1.00 0.00 H new ATOM 257 N GLN A 18 0.090 -0.523 -2.273 1.00 0.00 N ATOM 258 CA GLN A 18 -0.091 -1.173 -0.986 1.00 0.00 C ATOM 259 C GLN A 18 1.165 -1.961 -0.608 1.00 0.00 C ATOM 260 O GLN A 18 1.212 -2.593 0.446 1.00 0.00 O ATOM 261 CB GLN A 18 -1.324 -2.078 -0.997 1.00 0.00 C ATOM 262 CG GLN A 18 -2.284 -1.710 0.137 1.00 0.00 C ATOM 263 CD GLN A 18 -1.968 -2.509 1.403 1.00 0.00 C ATOM 264 OE1 GLN A 18 -3.022 -2.716 2.189 1.00 0.00 O flip ATOM 265 NE2 GLN A 18 -0.844 -2.911 1.651 1.00 0.00 N flip ATOM 0 HA GLN A 18 -0.254 -0.403 -0.232 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.836 -1.989 -1.955 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.017 -3.119 -0.895 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.211 -0.643 0.348 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.311 -1.904 -0.173 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.079 -2.717 1.005 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.669 -3.441 2.505 1.00 0.00 H new ATOM 274 N HIS A 19 2.153 -1.898 -1.490 1.00 0.00 N ATOM 275 CA HIS A 19 3.405 -2.598 -1.263 1.00 0.00 C ATOM 276 C HIS A 19 4.318 -1.743 -0.382 1.00 0.00 C ATOM 277 O HIS A 19 4.331 -1.897 0.838 1.00 0.00 O ATOM 278 CB HIS A 19 4.058 -2.989 -2.590 1.00 0.00 C ATOM 279 CG HIS A 19 3.943 -4.457 -2.921 1.00 0.00 C ATOM 280 ND1 HIS A 19 4.980 -5.183 -3.482 1.00 0.00 N ATOM 281 CD2 HIS A 19 2.904 -5.328 -2.766 1.00 0.00 C ATOM 282 CE1 HIS A 19 4.572 -6.432 -3.652 1.00 0.00 C ATOM 283 NE2 HIS A 19 3.285 -6.520 -3.208 1.00 0.00 N ATOM 0 H HIS A 19 2.111 -1.372 -2.363 1.00 0.00 H new ATOM 0 HA HIS A 19 3.213 -3.530 -0.731 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.602 -2.409 -3.392 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.113 -2.715 -2.559 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.935 -5.088 -2.353 1.00 0.00 H new ATOM 0 HE1 HIS A 19 5.156 -7.239 -4.069 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.710 -7.363 -3.215 1.00 0.00 H new ATOM 291 N GLY A 20 5.060 -0.861 -1.035 1.00 0.00 N ATOM 292 CA GLY A 20 5.975 0.019 -0.327 1.00 0.00 C ATOM 293 C GLY A 20 7.324 -0.665 -0.095 1.00 0.00 C ATOM 294 O GLY A 20 7.809 -0.721 1.035 1.00 0.00 O ATOM 0 H GLY A 20 5.046 -0.737 -2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.121 0.935 -0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.540 0.308 0.630 1.00 0.00 H new ATOM 298 N ARG A 21 7.890 -1.169 -1.181 1.00 0.00 N ATOM 299 CA ARG A 21 9.174 -1.846 -1.109 1.00 0.00 C ATOM 300 C ARG A 21 9.013 -3.222 -0.457 1.00 0.00 C ATOM 301 O ARG A 21 8.344 -3.351 0.567 1.00 0.00 O ATOM 302 CB ARG A 21 10.187 -1.026 -0.309 1.00 0.00 C ATOM 303 CG ARG A 21 11.433 -0.729 -1.145 1.00 0.00 C ATOM 304 CD ARG A 21 12.602 -0.303 -0.253 1.00 0.00 C ATOM 305 NE ARG A 21 13.433 0.703 -0.952 1.00 0.00 N ATOM 306 CZ ARG A 21 13.034 1.967 -1.207 1.00 0.00 C ATOM 307 NH1 ARG A 21 11.812 2.391 -0.822 1.00 0.00 N ATOM 308 NH2 ARG A 21 13.858 2.783 -1.839 1.00 0.00 N ATOM 0 H ARG A 21 7.484 -1.122 -2.115 1.00 0.00 H new ATOM 0 HA ARG A 21 9.543 -1.963 -2.128 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.730 -0.091 0.014 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.470 -1.570 0.592 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.711 -1.614 -1.717 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.213 0.060 -1.864 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.224 0.111 0.682 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.208 -1.171 0.005 1.00 0.00 H new ATOM 0 HE ARG A 21 14.364 0.424 -1.260 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.182 1.755 -0.334 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.519 3.348 -1.019 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.780 2.455 -2.126 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.572 3.741 -2.040 1.00 0.00 H new ATOM 321 N ALA A 22 9.637 -4.212 -1.077 1.00 0.00 N ATOM 322 CA ALA A 22 9.571 -5.572 -0.569 1.00 0.00 C ATOM 323 C ALA A 22 9.978 -5.581 0.906 1.00 0.00 C ATOM 324 O ALA A 22 9.165 -5.891 1.776 1.00 0.00 O ATOM 325 CB ALA A 22 10.457 -6.480 -1.424 1.00 0.00 C ATOM 0 H ALA A 22 10.191 -4.100 -1.926 1.00 0.00 H new ATOM 0 HA ALA A 22 8.553 -5.957 -0.632 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.408 -7.500 -1.043 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.108 -6.461 -2.457 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.487 -6.127 -1.382 1.00 0.00 H new