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= -0.0122 X(o=-0.012,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0846 X(o=-0.085,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 -8.427 -4.943 1.430 1.00 0.00 N ATOM 46 CA PRO A 4 -7.778 -6.226 1.217 1.00 0.00 C ATOM 47 C PRO A 4 -7.584 -6.501 -0.276 1.00 0.00 C ATOM 48 O PRO A 4 -6.820 -7.387 -0.654 1.00 0.00 O ATOM 49 CB PRO A 4 -8.681 -7.241 1.896 1.00 0.00 C ATOM 50 CG PRO A 4 -10.028 -6.557 2.060 1.00 0.00 C ATOM 51 CD PRO A 4 -9.830 -5.070 1.815 1.00 0.00 C ATOM 0 HA PRO A 4 -6.773 -6.264 1.637 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.773 -8.146 1.295 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.275 -7.540 2.862 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -10.752 -6.967 1.356 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.424 -6.729 3.061 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.491 -4.706 1.028 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.050 -4.488 2.710 1.00 0.00 H new ATOM 59 N PHE A 5 -8.290 -5.724 -1.084 1.00 0.00 N ATOM 60 CA PHE A 5 -8.206 -5.873 -2.527 1.00 0.00 C ATOM 61 C PHE A 5 -7.700 -4.586 -3.183 1.00 0.00 C ATOM 62 O PHE A 5 -7.447 -3.595 -2.499 1.00 0.00 O ATOM 63 CB PHE A 5 -9.622 -6.163 -3.030 1.00 0.00 C ATOM 64 CG PHE A 5 -9.803 -7.571 -3.601 1.00 0.00 C ATOM 65 CD1 PHE A 5 -9.385 -7.852 -4.864 1.00 0.00 C ATOM 66 CD2 PHE A 5 -10.381 -8.543 -2.845 1.00 0.00 C ATOM 67 CE1 PHE A 5 -9.552 -9.159 -5.394 1.00 0.00 C ATOM 68 CE2 PHE A 5 -10.548 -9.850 -3.374 1.00 0.00 C ATOM 69 CZ PHE A 5 -10.131 -10.130 -4.638 1.00 0.00 C ATOM 0 H PHE A 5 -8.923 -4.989 -0.767 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.512 -6.675 -2.778 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.324 -6.022 -2.208 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.880 -5.434 -3.799 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.926 -7.081 -5.465 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -10.713 -8.320 -1.842 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.219 -9.382 -6.397 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -11.006 -10.622 -2.773 1.00 0.00 H new ATOM 0 HZ PHE A 5 -10.260 -11.124 -5.041 1.00 0.00 H new ATOM 257 N GLN A 18 0.214 -1.175 -1.990 1.00 0.00 N ATOM 258 CA GLN A 18 1.217 -0.294 -1.418 1.00 0.00 C ATOM 259 C GLN A 18 1.701 -0.842 -0.073 1.00 0.00 C ATOM 260 O GLN A 18 1.598 -0.168 0.950 1.00 0.00 O ATOM 261 CB GLN A 18 0.676 1.129 -1.266 1.00 0.00 C ATOM 262 CG GLN A 18 1.795 2.104 -0.891 1.00 0.00 C ATOM 263 CD GLN A 18 1.223 3.382 -0.274 1.00 0.00 C ATOM 264 OE1 GLN A 18 0.561 4.174 -0.925 1.00 0.00 O ATOM 265 NE2 GLN A 18 1.514 3.538 1.014 1.00 0.00 N ATOM 0 HA GLN A 18 2.067 -0.254 -2.100 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.210 1.446 -2.199 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.099 1.147 -0.500 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.476 1.628 -0.185 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.378 2.353 -1.778 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.073 2.836 1.499 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.178 4.359 1.517 1.00 0.00 H new ATOM 274 N HIS A 19 2.217 -2.062 -0.119 1.00 0.00 N ATOM 275 CA HIS A 19 2.716 -2.709 1.082 1.00 0.00 C ATOM 276 C HIS A 19 3.538 -1.710 1.899 1.00 0.00 C ATOM 277 O HIS A 19 3.374 -1.614 3.115 1.00 0.00 O ATOM 278 CB HIS A 19 3.500 -3.976 0.732 1.00 0.00 C ATOM 279 CG HIS A 19 2.771 -5.258 1.055 1.00 0.00 C ATOM 280 ND1 HIS A 19 3.401 -6.359 1.609 1.00 0.00 N ATOM 281 CD2 HIS A 19 1.461 -5.602 0.897 1.00 0.00 C ATOM 282 CE1 HIS A 19 2.501 -7.317 1.772 1.00 0.00 C ATOM 283 NE2 HIS A 19 1.300 -6.847 1.330 1.00 0.00 N ATOM 0 H HIS A 19 2.300 -2.619 -0.969 1.00 0.00 H new ATOM 0 HA HIS A 19 1.878 -3.030 1.701 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.736 -3.963 -0.332 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.448 -3.964 1.269 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.686 -4.970 0.489 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.686 -8.298 2.183 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.422 -7.366 1.332 1.00 0.00 H new ATOM 291 N GLY A 20 4.402 -0.991 1.200 1.00 0.00 N ATOM 292 CA GLY A 20 5.249 -0.003 1.845 1.00 0.00 C ATOM 293 C GLY A 20 6.703 -0.146 1.390 1.00 0.00 C ATOM 294 O GLY A 20 7.592 -0.387 2.205 1.00 0.00 O ATOM 0 H GLY A 20 4.534 -1.073 0.192 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.888 0.999 1.612 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.190 -0.119 2.927 1.00 0.00 H new ATOM 298 N ARG A 21 6.900 0.010 0.088 1.00 0.00 N ATOM 299 CA ARG A 21 8.231 -0.099 -0.485 1.00 0.00 C ATOM 300 C ARG A 21 8.990 -1.264 0.153 1.00 0.00 C ATOM 301 O ARG A 21 9.647 -1.094 1.178 1.00 0.00 O ATOM 302 CB ARG A 21 9.026 1.192 -0.280 1.00 0.00 C ATOM 303 CG ARG A 21 9.173 1.959 -1.596 1.00 0.00 C ATOM 304 CD ARG A 21 9.298 3.463 -1.342 1.00 0.00 C ATOM 305 NE ARG A 21 8.150 4.176 -1.946 1.00 0.00 N ATOM 306 CZ ARG A 21 8.106 4.586 -3.231 1.00 0.00 C ATOM 307 NH1 ARG A 21 9.147 4.358 -4.060 1.00 0.00 N ATOM 308 NH2 ARG A 21 7.030 5.215 -3.665 1.00 0.00 N ATOM 0 H ARG A 21 6.161 0.211 -0.585 1.00 0.00 H new ATOM 0 HA ARG A 21 8.118 -0.277 -1.554 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.524 1.819 0.457 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.012 0.957 0.120 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.052 1.603 -2.133 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.310 1.764 -2.233 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.334 3.657 -0.270 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.231 3.835 -1.765 1.00 0.00 H new ATOM 0 HE ARG A 21 7.342 4.369 -1.354 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.976 3.872 -3.717 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.105 4.671 -5.030 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.248 5.384 -3.032 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.980 5.532 -4.633 1.00 0.00 H new ATOM 321 N ALA A 22 8.875 -2.422 -0.482 1.00 0.00 N ATOM 322 CA ALA A 22 9.543 -3.615 0.011 1.00 0.00 C ATOM 323 C ALA A 22 9.381 -4.743 -1.010 1.00 0.00 C ATOM 324 O ALA A 22 8.297 -5.308 -1.149 1.00 0.00 O ATOM 325 CB ALA A 22 8.979 -3.985 1.383 1.00 0.00 C ATOM 0 H ALA A 22 8.330 -2.559 -1.333 1.00 0.00 H new ATOM 0 HA ALA A 22 10.611 -3.434 0.136 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.480 -4.880 1.753 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.145 -3.162 2.079 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.910 -4.177 1.297 1.00 0.00 H new