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= -0.154 K(o=-0.15,f=-2.3!) USER MOD Single : A 19 HIS : no HD1:sc= -0.121 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 -4.813 -12.064 -3.753 1.00 0.00 N ATOM 46 CA PRO A 4 -4.059 -12.471 -4.926 1.00 0.00 C ATOM 47 C PRO A 4 -4.654 -11.863 -6.198 1.00 0.00 C ATOM 48 O PRO A 4 -5.056 -12.587 -7.107 1.00 0.00 O ATOM 49 CB PRO A 4 -4.105 -13.989 -4.916 1.00 0.00 C ATOM 50 CG PRO A 4 -5.265 -14.366 -4.009 1.00 0.00 C ATOM 51 CD PRO A 4 -5.665 -13.126 -3.226 1.00 0.00 C ATOM 0 HA PRO A 4 -3.028 -12.117 -4.907 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.253 -14.382 -5.922 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.168 -14.405 -4.545 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.106 -14.734 -4.597 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.975 -15.169 -3.331 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -6.721 -12.893 -3.366 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.508 -13.265 -2.156 1.00 0.00 H new ATOM 59 N PHE A 5 -4.691 -10.539 -6.222 1.00 0.00 N ATOM 60 CA PHE A 5 -5.229 -9.826 -7.367 1.00 0.00 C ATOM 61 C PHE A 5 -4.566 -8.456 -7.522 1.00 0.00 C ATOM 62 O PHE A 5 -5.249 -7.434 -7.579 1.00 0.00 O ATOM 63 CB PHE A 5 -6.724 -9.629 -7.110 1.00 0.00 C ATOM 64 CG PHE A 5 -7.599 -9.813 -8.351 1.00 0.00 C ATOM 65 CD1 PHE A 5 -7.850 -11.062 -8.827 1.00 0.00 C ATOM 66 CD2 PHE A 5 -8.126 -8.727 -8.979 1.00 0.00 C ATOM 67 CE1 PHE A 5 -8.662 -11.233 -9.979 1.00 0.00 C ATOM 68 CE2 PHE A 5 -8.938 -8.899 -10.131 1.00 0.00 C ATOM 69 CZ PHE A 5 -9.190 -10.147 -10.607 1.00 0.00 C ATOM 0 H PHE A 5 -4.357 -9.941 -5.466 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.044 -10.394 -8.278 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.046 -10.334 -6.343 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.884 -8.628 -6.710 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.432 -11.924 -8.329 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.927 -7.735 -8.601 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.861 -12.225 -10.357 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.356 -8.037 -10.630 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.809 -10.277 -11.483 1.00 0.00 H new ATOM 257 N GLN A 18 -0.069 -2.504 -2.038 1.00 0.00 N ATOM 258 CA GLN A 18 0.827 -3.585 -1.667 1.00 0.00 C ATOM 259 C GLN A 18 1.859 -3.094 -0.651 1.00 0.00 C ATOM 260 O GLN A 18 3.060 -3.124 -0.915 1.00 0.00 O ATOM 261 CB GLN A 18 1.512 -4.179 -2.901 1.00 0.00 C ATOM 262 CG GLN A 18 2.395 -5.368 -2.519 1.00 0.00 C ATOM 263 CD GLN A 18 1.605 -6.678 -2.577 1.00 0.00 C ATOM 264 OE1 GLN A 18 0.514 -6.751 -3.117 1.00 0.00 O ATOM 265 NE2 GLN A 18 2.217 -7.704 -1.992 1.00 0.00 N ATOM 0 HA GLN A 18 0.237 -4.376 -1.204 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.759 -4.498 -3.621 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.117 -3.415 -3.389 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.249 -5.424 -3.194 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.792 -5.223 -1.514 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.131 -7.573 -1.558 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.772 -8.622 -1.977 1.00 0.00 H new ATOM 274 N HIS A 19 1.354 -2.654 0.493 1.00 0.00 N ATOM 275 CA HIS A 19 2.217 -2.157 1.550 1.00 0.00 C ATOM 276 C HIS A 19 2.949 -0.904 1.069 1.00 0.00 C ATOM 277 O HIS A 19 2.574 0.214 1.423 1.00 0.00 O ATOM 278 CB HIS A 19 3.171 -3.252 2.033 1.00 0.00 C ATOM 279 CG HIS A 19 3.250 -3.379 3.536 1.00 0.00 C ATOM 280 ND1 HIS A 19 4.450 -3.373 4.226 1.00 0.00 N ATOM 281 CD2 HIS A 19 2.267 -3.513 4.472 1.00 0.00 C ATOM 282 CE1 HIS A 19 4.188 -3.500 5.519 1.00 0.00 C ATOM 283 NE2 HIS A 19 2.836 -3.587 5.669 1.00 0.00 N ATOM 0 H HIS A 19 0.358 -2.632 0.710 1.00 0.00 H new ATOM 0 HA HIS A 19 1.614 -1.874 2.413 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.853 -4.207 1.614 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.168 -3.049 1.643 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.206 -3.552 4.273 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.918 -3.529 6.314 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.343 -3.692 6.556 1.00 0.00 H new ATOM 291 N GLY A 20 3.980 -1.130 0.268 1.00 0.00 N ATOM 292 CA GLY A 20 4.768 -0.032 -0.267 1.00 0.00 C ATOM 293 C GLY A 20 6.230 -0.445 -0.449 1.00 0.00 C ATOM 294 O GLY A 20 7.068 -0.171 0.409 1.00 0.00 O ATOM 0 H GLY A 20 4.288 -2.058 -0.024 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.354 0.285 -1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.709 0.824 0.405 1.00 0.00 H new ATOM 298 N ARG A 21 6.491 -1.098 -1.571 1.00 0.00 N ATOM 299 CA ARG A 21 7.837 -1.550 -1.878 1.00 0.00 C ATOM 300 C ARG A 21 8.443 -2.269 -0.670 1.00 0.00 C ATOM 301 O ARG A 21 9.057 -1.638 0.189 1.00 0.00 O ATOM 302 CB ARG A 21 8.738 -0.378 -2.269 1.00 0.00 C ATOM 303 CG ARG A 21 9.880 -0.842 -3.174 1.00 0.00 C ATOM 304 CD ARG A 21 11.205 -0.197 -2.761 1.00 0.00 C ATOM 305 NE ARG A 21 11.934 0.275 -3.959 1.00 0.00 N ATOM 306 CZ ARG A 21 11.610 1.386 -4.655 1.00 0.00 C ATOM 307 NH1 ARG A 21 10.563 2.150 -4.276 1.00 0.00 N ATOM 308 NH2 ARG A 21 12.331 1.713 -5.711 1.00 0.00 N ATOM 0 H ARG A 21 5.793 -1.325 -2.279 1.00 0.00 H new ATOM 0 HA ARG A 21 7.771 -2.238 -2.721 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.149 0.383 -2.782 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.146 0.086 -1.371 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.969 -1.927 -3.125 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.655 -0.587 -4.209 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.017 0.639 -2.087 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.814 -0.917 -2.215 1.00 0.00 H new ATOM 0 HE ARG A 21 12.732 -0.274 -4.279 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.011 1.889 -3.459 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.324 2.988 -4.807 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.120 1.130 -5.991 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.100 2.549 -6.248 1.00 0.00 H new ATOM 321 N ALA A 22 8.249 -3.579 -0.643 1.00 0.00 N ATOM 322 CA ALA A 22 8.769 -4.390 0.445 1.00 0.00 C ATOM 323 C ALA A 22 10.296 -4.305 0.455 1.00 0.00 C ATOM 324 O ALA A 22 10.891 -3.859 1.436 1.00 0.00 O ATOM 325 CB ALA A 22 8.266 -5.828 0.296 1.00 0.00 C ATOM 0 H ALA A 22 7.739 -4.099 -1.357 1.00 0.00 H new ATOM 0 HA ALA A 22 8.412 -4.017 1.405 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.656 -6.436 1.112 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.176 -5.837 0.325 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.607 -6.236 -0.656 1.00 0.00 H new