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) USER MOD Single : A 19 HIS : no HD1:sc= -0.114 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 -0.033 -4.601 -15.300 1.00 0.00 N ATOM 46 CA PRO A 4 0.218 -3.840 -14.088 1.00 0.00 C ATOM 47 C PRO A 4 -0.732 -4.266 -12.966 1.00 0.00 C ATOM 48 O PRO A 4 -0.428 -4.082 -11.789 1.00 0.00 O ATOM 49 CB PRO A 4 0.045 -2.385 -14.494 1.00 0.00 C ATOM 50 CG PRO A 4 -0.748 -2.407 -15.791 1.00 0.00 C ATOM 51 CD PRO A 4 -0.734 -3.831 -16.323 1.00 0.00 C ATOM 0 HA PRO A 4 1.216 -4.010 -13.683 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.483 -1.824 -13.723 1.00 0.00 H new ATOM 0 HB3 PRO A 4 1.011 -1.901 -14.635 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.771 -2.074 -15.618 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -0.309 -1.724 -16.518 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.746 -4.206 -16.477 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.222 -3.890 -17.284 1.00 0.00 H new ATOM 59 N PHE A 5 -1.862 -4.825 -13.372 1.00 0.00 N ATOM 60 CA PHE A 5 -2.858 -5.278 -12.416 1.00 0.00 C ATOM 61 C PHE A 5 -3.140 -4.200 -11.367 1.00 0.00 C ATOM 62 O PHE A 5 -2.653 -4.282 -10.241 1.00 0.00 O ATOM 63 CB PHE A 5 -2.282 -6.511 -11.720 1.00 0.00 C ATOM 64 CG PHE A 5 -3.338 -7.418 -11.086 1.00 0.00 C ATOM 65 CD1 PHE A 5 -4.049 -8.281 -11.862 1.00 0.00 C ATOM 66 CD2 PHE A 5 -3.566 -7.363 -9.746 1.00 0.00 C ATOM 67 CE1 PHE A 5 -5.028 -9.123 -11.274 1.00 0.00 C ATOM 68 CE2 PHE A 5 -4.547 -8.206 -9.158 1.00 0.00 C ATOM 69 CZ PHE A 5 -5.257 -9.067 -9.934 1.00 0.00 C ATOM 0 H PHE A 5 -2.110 -4.975 -14.350 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.793 -5.501 -12.930 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.708 -7.090 -12.444 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.585 -6.187 -10.947 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.868 -8.325 -12.926 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.002 -6.679 -9.130 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.591 -9.808 -11.890 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.729 -8.163 -8.094 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.003 -9.707 -9.487 1.00 0.00 H new ATOM 257 N GLN A 18 0.164 -1.747 -2.907 1.00 0.00 N ATOM 258 CA GLN A 18 0.534 -1.286 -1.580 1.00 0.00 C ATOM 259 C GLN A 18 1.974 -0.767 -1.581 1.00 0.00 C ATOM 260 O GLN A 18 2.816 -1.259 -0.833 1.00 0.00 O ATOM 261 CB GLN A 18 0.353 -2.396 -0.543 1.00 0.00 C ATOM 262 CG GLN A 18 0.516 -1.852 0.878 1.00 0.00 C ATOM 263 CD GLN A 18 -0.381 -2.608 1.860 1.00 0.00 C ATOM 264 OE1 GLN A 18 -1.497 -2.210 2.153 1.00 0.00 O ATOM 265 NE2 GLN A 18 0.167 -3.716 2.351 1.00 0.00 N ATOM 0 HA GLN A 18 -0.128 -0.465 -1.304 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.635 -2.844 -0.653 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.083 -3.186 -0.720 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.557 -1.941 1.188 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.268 -0.791 0.896 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.106 -3.991 2.063 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.352 -4.290 3.015 1.00 0.00 H new ATOM 274 N HIS A 19 2.211 0.223 -2.430 1.00 0.00 N ATOM 275 CA HIS A 19 3.533 0.815 -2.539 1.00 0.00 C ATOM 276 C HIS A 19 4.524 -0.233 -3.051 1.00 0.00 C ATOM 277 O HIS A 19 4.886 -0.229 -4.227 1.00 0.00 O ATOM 278 CB HIS A 19 3.962 1.434 -1.208 1.00 0.00 C ATOM 279 CG HIS A 19 4.536 2.825 -1.334 1.00 0.00 C ATOM 280 ND1 HIS A 19 5.756 3.186 -0.791 1.00 0.00 N ATOM 281 CD2 HIS A 19 4.042 3.940 -1.948 1.00 0.00 C ATOM 282 CE1 HIS A 19 5.978 4.462 -1.070 1.00 0.00 C ATOM 283 NE2 HIS A 19 4.914 4.928 -1.787 1.00 0.00 N ATOM 0 H HIS A 19 1.509 0.630 -3.049 1.00 0.00 H new ATOM 0 HA HIS A 19 3.512 1.630 -3.263 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.101 1.466 -0.540 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.704 0.787 -0.741 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.102 4.007 -2.475 1.00 0.00 H new ATOM 0 HE1 HIS A 19 6.848 5.033 -0.781 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.807 5.879 -2.141 1.00 0.00 H new ATOM 291 N GLY A 20 4.934 -1.107 -2.143 1.00 0.00 N ATOM 292 CA GLY A 20 5.875 -2.159 -2.489 1.00 0.00 C ATOM 293 C GLY A 20 6.463 -2.804 -1.232 1.00 0.00 C ATOM 294 O GLY A 20 6.219 -3.978 -0.962 1.00 0.00 O ATOM 0 H GLY A 20 4.632 -1.108 -1.169 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.373 -2.917 -3.090 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.678 -1.747 -3.100 1.00 0.00 H new ATOM 298 N ARG A 21 7.225 -2.006 -0.498 1.00 0.00 N ATOM 299 CA ARG A 21 7.848 -2.485 0.725 1.00 0.00 C ATOM 300 C ARG A 21 8.806 -3.637 0.415 1.00 0.00 C ATOM 301 O ARG A 21 8.386 -4.686 -0.072 1.00 0.00 O ATOM 302 CB ARG A 21 6.797 -2.961 1.729 1.00 0.00 C ATOM 303 CG ARG A 21 6.833 -2.113 3.003 1.00 0.00 C ATOM 304 CD ARG A 21 7.632 -2.812 4.104 1.00 0.00 C ATOM 305 NE ARG A 21 8.890 -2.076 4.361 1.00 0.00 N ATOM 306 CZ ARG A 21 9.754 -2.377 5.353 1.00 0.00 C ATOM 307 NH1 ARG A 21 9.503 -3.404 6.192 1.00 0.00 N ATOM 308 NH2 ARG A 21 10.849 -1.652 5.491 1.00 0.00 N ATOM 0 H ARG A 21 7.425 -1.032 -0.726 1.00 0.00 H new ATOM 0 HA ARG A 21 8.402 -1.654 1.163 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.806 -2.905 1.278 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.975 -4.007 1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.279 -1.142 2.786 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.816 -1.927 3.349 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.039 -2.865 5.017 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.855 -3.837 3.808 1.00 0.00 H new ATOM 0 HE ARG A 21 9.118 -1.292 3.750 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.655 -3.959 6.079 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.161 -3.625 6.939 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.032 -0.877 4.853 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.512 -1.866 6.236 1.00 0.00 H new ATOM 321 N ALA A 22 10.076 -3.403 0.712 1.00 0.00 N ATOM 322 CA ALA A 22 11.098 -4.409 0.472 1.00 0.00 C ATOM 323 C ALA A 22 11.846 -4.692 1.776 1.00 0.00 C ATOM 324 O ALA A 22 12.090 -3.782 2.566 1.00 0.00 O ATOM 325 CB ALA A 22 12.031 -3.932 -0.643 1.00 0.00 C ATOM 0 H ALA A 22 10.421 -2.532 1.116 1.00 0.00 H new ATOM 0 HA ALA A 22 10.646 -5.344 0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.797 -4.686 -0.823 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.456 -3.773 -1.555 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.505 -2.997 -0.346 1.00 0.00 H new