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= 0.098 K(o=0.098,f=-6.2!) USER MOD Single : A 19 HIS : no HD1:sc= -0.155 X(o=-0.15,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 -0.194 -12.280 -2.849 1.00 0.00 N ATOM 46 CA PRO A 4 -0.266 -10.936 -3.398 1.00 0.00 C ATOM 47 C PRO A 4 -1.708 -10.424 -3.406 1.00 0.00 C ATOM 48 O PRO A 4 -2.431 -10.609 -4.385 1.00 0.00 O ATOM 49 CB PRO A 4 0.332 -11.047 -4.790 1.00 0.00 C ATOM 50 CG PRO A 4 0.291 -12.525 -5.146 1.00 0.00 C ATOM 51 CD PRO A 4 0.010 -13.303 -3.870 1.00 0.00 C ATOM 0 HA PRO A 4 0.282 -10.208 -2.801 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.238 -10.457 -5.508 1.00 0.00 H new ATOM 0 HB3 PRO A 4 1.354 -10.670 -4.807 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.483 -12.718 -5.889 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.239 -12.839 -5.584 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.871 -13.936 -3.978 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.843 -13.958 -3.614 1.00 0.00 H new ATOM 59 N PHE A 5 -2.084 -9.792 -2.305 1.00 0.00 N ATOM 60 CA PHE A 5 -3.427 -9.251 -2.173 1.00 0.00 C ATOM 61 C PHE A 5 -3.880 -8.587 -3.475 1.00 0.00 C ATOM 62 O PHE A 5 -3.448 -7.482 -3.795 1.00 0.00 O ATOM 63 CB PHE A 5 -3.378 -8.196 -1.066 1.00 0.00 C ATOM 64 CG PHE A 5 -4.218 -8.547 0.164 1.00 0.00 C ATOM 65 CD1 PHE A 5 -5.546 -8.256 0.186 1.00 0.00 C ATOM 66 CD2 PHE A 5 -3.635 -9.148 1.236 1.00 0.00 C ATOM 67 CE1 PHE A 5 -6.325 -8.582 1.327 1.00 0.00 C ATOM 68 CE2 PHE A 5 -4.414 -9.473 2.378 1.00 0.00 C ATOM 69 CZ PHE A 5 -5.742 -9.182 2.399 1.00 0.00 C ATOM 0 H PHE A 5 -1.482 -9.642 -1.495 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.130 -10.051 -1.941 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.342 -8.055 -0.758 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.723 -7.244 -1.470 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.008 -7.777 -0.665 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.580 -9.378 1.219 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.380 -8.354 1.344 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.952 -9.951 3.229 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.334 -9.428 3.268 1.00 0.00 H new ATOM 257 N GLN A 18 0.146 -1.122 -2.259 1.00 0.00 N ATOM 258 CA GLN A 18 0.845 0.028 -1.714 1.00 0.00 C ATOM 259 C GLN A 18 2.356 -0.131 -1.902 1.00 0.00 C ATOM 260 O GLN A 18 3.108 -0.147 -0.929 1.00 0.00 O ATOM 261 CB GLN A 18 0.495 0.235 -0.239 1.00 0.00 C ATOM 262 CG GLN A 18 1.053 1.563 0.276 1.00 0.00 C ATOM 263 CD GLN A 18 1.302 1.505 1.784 1.00 0.00 C ATOM 264 OE1 GLN A 18 2.335 1.055 2.253 1.00 0.00 O ATOM 265 NE2 GLN A 18 0.300 1.983 2.517 1.00 0.00 N ATOM 0 HA GLN A 18 0.522 0.916 -2.258 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.588 0.218 -0.113 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.898 -0.587 0.353 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.984 1.795 -0.241 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.353 2.368 0.050 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.538 2.345 2.061 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.369 1.987 3.535 1.00 0.00 H new ATOM 274 N HIS A 19 2.754 -0.245 -3.160 1.00 0.00 N ATOM 275 CA HIS A 19 4.160 -0.403 -3.489 1.00 0.00 C ATOM 276 C HIS A 19 4.676 -1.725 -2.915 1.00 0.00 C ATOM 277 O HIS A 19 4.829 -2.704 -3.643 1.00 0.00 O ATOM 278 CB HIS A 19 4.969 0.805 -3.013 1.00 0.00 C ATOM 279 CG HIS A 19 5.922 1.354 -4.047 1.00 0.00 C ATOM 280 ND1 HIS A 19 7.242 1.658 -3.764 1.00 0.00 N ATOM 281 CD2 HIS A 19 5.734 1.647 -5.366 1.00 0.00 C ATOM 282 CE1 HIS A 19 7.813 2.114 -4.869 1.00 0.00 C ATOM 283 NE2 HIS A 19 6.876 2.107 -5.860 1.00 0.00 N ATOM 0 H HIS A 19 2.127 -0.231 -3.964 1.00 0.00 H new ATOM 0 HA HIS A 19 4.281 -0.444 -4.571 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.280 1.595 -2.713 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.536 0.523 -2.126 1.00 0.00 H new ATOM 0 HD2 HIS A 19 4.812 1.525 -5.915 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.840 2.435 -4.968 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.028 2.406 -6.823 1.00 0.00 H new ATOM 291 N GLY A 20 4.930 -1.709 -1.615 1.00 0.00 N ATOM 292 CA GLY A 20 5.426 -2.893 -0.935 1.00 0.00 C ATOM 293 C GLY A 20 6.530 -2.532 0.061 1.00 0.00 C ATOM 294 O GLY A 20 6.435 -2.860 1.243 1.00 0.00 O ATOM 0 H GLY A 20 4.802 -0.895 -1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.607 -3.386 -0.412 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.810 -3.603 -1.667 1.00 0.00 H new ATOM 298 N ARG A 21 7.550 -1.861 -0.452 1.00 0.00 N ATOM 299 CA ARG A 21 8.670 -1.453 0.378 1.00 0.00 C ATOM 300 C ARG A 21 9.016 -2.553 1.383 1.00 0.00 C ATOM 301 O ARG A 21 9.193 -2.283 2.569 1.00 0.00 O ATOM 302 CB ARG A 21 8.352 -0.162 1.136 1.00 0.00 C ATOM 303 CG ARG A 21 7.120 -0.338 2.024 1.00 0.00 C ATOM 304 CD ARG A 21 6.956 0.849 2.976 1.00 0.00 C ATOM 305 NE ARG A 21 5.523 1.058 3.283 1.00 0.00 N ATOM 306 CZ ARG A 21 5.021 2.189 3.824 1.00 0.00 C ATOM 307 NH1 ARG A 21 5.834 3.225 4.121 1.00 0.00 N ATOM 308 NH2 ARG A 21 3.725 2.267 4.056 1.00 0.00 N ATOM 0 H ARG A 21 7.624 -1.590 -1.432 1.00 0.00 H new ATOM 0 HA ARG A 21 9.521 -1.276 -0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.207 0.125 1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.181 0.648 0.427 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.230 -0.436 1.402 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.210 -1.260 2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.511 0.667 3.896 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.375 1.748 2.524 1.00 0.00 H new ATOM 0 HE ARG A 21 4.874 0.300 3.073 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.835 3.157 3.937 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.447 4.076 4.529 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.118 1.480 3.827 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.330 3.114 4.464 1.00 0.00 H new ATOM 321 N ALA A 22 9.103 -3.772 0.870 1.00 0.00 N ATOM 322 CA ALA A 22 9.424 -4.916 1.707 1.00 0.00 C ATOM 323 C ALA A 22 10.943 -5.033 1.839 1.00 0.00 C ATOM 324 O ALA A 22 11.481 -4.971 2.945 1.00 0.00 O ATOM 325 CB ALA A 22 8.790 -6.176 1.117 1.00 0.00 C ATOM 0 H ALA A 22 8.957 -3.992 -0.115 1.00 0.00 H new ATOM 0 HA ALA A 22 9.015 -4.786 2.709 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.031 -7.033 1.745 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.708 -6.052 1.072 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.178 -6.342 0.112 1.00 0.00 H new