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=-0.000682 X(o=-0.00068,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.25 X(o=-0.25,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 -3.015 -10.590 -11.902 1.00 0.00 N ATOM 46 CA PRO A 4 -3.082 -9.140 -11.989 1.00 0.00 C ATOM 47 C PRO A 4 -4.399 -8.617 -11.411 1.00 0.00 C ATOM 48 O PRO A 4 -5.472 -8.922 -11.928 1.00 0.00 O ATOM 49 CB PRO A 4 -2.915 -8.826 -13.466 1.00 0.00 C ATOM 50 CG PRO A 4 -3.226 -10.118 -14.204 1.00 0.00 C ATOM 51 CD PRO A 4 -3.226 -11.248 -13.189 1.00 0.00 C ATOM 0 HA PRO A 4 -2.308 -8.647 -11.401 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.590 -8.028 -13.774 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -1.902 -8.487 -13.681 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.194 -10.050 -14.700 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.483 -10.302 -14.980 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.169 -11.794 -13.205 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.436 -11.969 -13.399 1.00 0.00 H new ATOM 59 N PHE A 5 -4.273 -7.837 -10.348 1.00 0.00 N ATOM 60 CA PHE A 5 -5.439 -7.268 -9.694 1.00 0.00 C ATOM 61 C PHE A 5 -5.100 -5.931 -9.033 1.00 0.00 C ATOM 62 O PHE A 5 -5.263 -5.772 -7.824 1.00 0.00 O ATOM 63 CB PHE A 5 -5.875 -8.261 -8.614 1.00 0.00 C ATOM 64 CG PHE A 5 -6.779 -9.384 -9.130 1.00 0.00 C ATOM 65 CD1 PHE A 5 -7.909 -9.082 -9.823 1.00 0.00 C ATOM 66 CD2 PHE A 5 -6.451 -10.682 -8.894 1.00 0.00 C ATOM 67 CE1 PHE A 5 -8.748 -10.124 -10.302 1.00 0.00 C ATOM 68 CE2 PHE A 5 -7.290 -11.724 -9.372 1.00 0.00 C ATOM 69 CZ PHE A 5 -8.421 -11.422 -10.065 1.00 0.00 C ATOM 0 H PHE A 5 -3.381 -7.585 -9.923 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.226 -7.091 -10.427 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.987 -8.702 -8.161 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.399 -7.719 -7.827 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.169 -8.050 -10.009 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.553 -10.921 -8.343 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.645 -9.885 -10.854 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.030 -12.755 -9.185 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.060 -12.214 -10.427 1.00 0.00 H new ATOM 257 N GLN A 18 0.361 -1.465 -3.091 1.00 0.00 N ATOM 258 CA GLN A 18 0.532 -1.761 -1.679 1.00 0.00 C ATOM 259 C GLN A 18 1.871 -1.214 -1.180 1.00 0.00 C ATOM 260 O GLN A 18 2.748 -1.979 -0.783 1.00 0.00 O ATOM 261 CB GLN A 18 0.422 -3.264 -1.417 1.00 0.00 C ATOM 262 CG GLN A 18 0.319 -3.554 0.082 1.00 0.00 C ATOM 263 CD GLN A 18 -0.735 -4.628 0.362 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.647 -5.755 -0.097 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.733 -4.217 1.140 1.00 0.00 N ATOM 0 HA GLN A 18 -0.268 -1.269 -1.125 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.454 -3.663 -1.929 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.292 -3.773 -1.830 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.287 -3.882 0.460 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.062 -2.639 0.616 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.745 -3.259 1.491 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.486 -4.860 1.386 1.00 0.00 H new ATOM 274 N HIS A 19 1.985 0.105 -1.216 1.00 0.00 N ATOM 275 CA HIS A 19 3.203 0.763 -0.773 1.00 0.00 C ATOM 276 C HIS A 19 4.364 0.360 -1.682 1.00 0.00 C ATOM 277 O HIS A 19 4.769 1.126 -2.556 1.00 0.00 O ATOM 278 CB HIS A 19 3.474 0.465 0.703 1.00 0.00 C ATOM 279 CG HIS A 19 3.827 1.685 1.520 1.00 0.00 C ATOM 280 ND1 HIS A 19 4.853 1.694 2.449 1.00 0.00 N ATOM 281 CD2 HIS A 19 3.280 2.934 1.538 1.00 0.00 C ATOM 282 CE1 HIS A 19 4.912 2.900 2.996 1.00 0.00 C ATOM 283 NE2 HIS A 19 3.936 3.667 2.431 1.00 0.00 N ATOM 0 H HIS A 19 1.254 0.736 -1.545 1.00 0.00 H new ATOM 0 HA HIS A 19 3.086 1.844 -0.850 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.592 -0.007 1.136 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.289 -0.256 0.774 1.00 0.00 H new ATOM 0 HD2 HIS A 19 2.454 3.270 0.929 1.00 0.00 H new ATOM 0 HE1 HIS A 19 5.610 3.219 3.756 1.00 0.00 H new ATOM 0 HE2 HIS A 19 3.742 4.643 2.657 1.00 0.00 H new ATOM 291 N GLY A 20 4.870 -0.842 -1.446 1.00 0.00 N ATOM 292 CA GLY A 20 5.977 -1.357 -2.233 1.00 0.00 C ATOM 293 C GLY A 20 6.681 -2.503 -1.505 1.00 0.00 C ATOM 294 O GLY A 20 6.785 -3.608 -2.035 1.00 0.00 O ATOM 0 H GLY A 20 4.533 -1.474 -0.720 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.610 -1.706 -3.198 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.689 -0.556 -2.433 1.00 0.00 H new ATOM 298 N ARG A 21 7.146 -2.201 -0.302 1.00 0.00 N ATOM 299 CA ARG A 21 7.837 -3.194 0.505 1.00 0.00 C ATOM 300 C ARG A 21 9.134 -3.626 -0.183 1.00 0.00 C ATOM 301 O ARG A 21 9.154 -3.848 -1.393 1.00 0.00 O ATOM 302 CB ARG A 21 6.957 -4.423 0.739 1.00 0.00 C ATOM 303 CG ARG A 21 5.688 -4.050 1.509 1.00 0.00 C ATOM 304 CD ARG A 21 5.506 -4.948 2.734 1.00 0.00 C ATOM 305 NE ARG A 21 4.977 -4.157 3.867 1.00 0.00 N ATOM 306 CZ ARG A 21 5.729 -3.344 4.639 1.00 0.00 C ATOM 307 NH1 ARG A 21 7.052 -3.208 4.406 1.00 0.00 N ATOM 308 NH2 ARG A 21 5.151 -2.685 5.626 1.00 0.00 N ATOM 0 H ARG A 21 7.058 -1.283 0.134 1.00 0.00 H new ATOM 0 HA ARG A 21 8.067 -2.738 1.468 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.688 -4.870 -0.218 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.517 -5.175 1.295 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.742 -3.008 1.823 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.821 -4.142 0.855 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.822 -5.764 2.499 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.459 -5.400 3.009 1.00 0.00 H new ATOM 0 HE ARG A 21 3.982 -4.231 4.078 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.491 -3.722 3.642 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.613 -2.592 4.994 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.151 -2.794 5.796 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.704 -2.066 6.219 1.00 0.00 H new ATOM 321 N ALA A 22 10.183 -3.734 0.618 1.00 0.00 N ATOM 322 CA ALA A 22 11.480 -4.135 0.102 1.00 0.00 C ATOM 323 C ALA A 22 12.297 -4.774 1.228 1.00 0.00 C ATOM 324 O ALA A 22 13.355 -4.266 1.597 1.00 0.00 O ATOM 325 CB ALA A 22 12.183 -2.924 -0.514 1.00 0.00 C ATOM 0 H ALA A 22 10.161 -3.551 1.621 1.00 0.00 H new ATOM 0 HA ALA A 22 11.365 -4.880 -0.686 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.156 -3.226 -0.901 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.577 -2.526 -1.328 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.318 -2.155 0.247 1.00 0.00 H new