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= -0.391 K(o=-0.39,f=-3.1!) USER MOD Single : A 19 HIS : no HD1:sc= -0.0148 X(o=-0.015,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 -1.805 6.735 -6.346 1.00 0.00 N ATOM 46 CA PRO A 4 -2.140 5.622 -5.476 1.00 0.00 C ATOM 47 C PRO A 4 -2.226 6.074 -4.017 1.00 0.00 C ATOM 48 O PRO A 4 -2.964 5.490 -3.224 1.00 0.00 O ATOM 49 CB PRO A 4 -1.048 4.593 -5.715 1.00 0.00 C ATOM 50 CG PRO A 4 0.104 5.349 -6.357 1.00 0.00 C ATOM 51 CD PRO A 4 -0.421 6.702 -6.809 1.00 0.00 C ATOM 0 HA PRO A 4 -3.121 5.199 -5.693 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.737 4.129 -4.779 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -1.401 3.793 -6.366 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.921 5.475 -5.647 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.501 4.791 -7.205 1.00 0.00 H new ATOM 0 HD2 PRO A 4 0.161 7.517 -6.378 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.363 6.808 -7.892 1.00 0.00 H new ATOM 59 N PHE A 5 -1.461 7.110 -3.705 1.00 0.00 N ATOM 60 CA PHE A 5 -1.442 7.647 -2.355 1.00 0.00 C ATOM 61 C PHE A 5 -1.519 6.525 -1.317 1.00 0.00 C ATOM 62 O PHE A 5 -2.609 6.103 -0.935 1.00 0.00 O ATOM 63 CB PHE A 5 -2.673 8.543 -2.212 1.00 0.00 C ATOM 64 CG PHE A 5 -2.358 9.967 -1.750 1.00 0.00 C ATOM 65 CD1 PHE A 5 -1.935 10.191 -0.477 1.00 0.00 C ATOM 66 CD2 PHE A 5 -2.497 11.009 -2.613 1.00 0.00 C ATOM 67 CE1 PHE A 5 -1.642 11.512 -0.048 1.00 0.00 C ATOM 68 CE2 PHE A 5 -2.203 12.331 -2.185 1.00 0.00 C ATOM 69 CZ PHE A 5 -1.782 12.555 -0.911 1.00 0.00 C ATOM 0 H PHE A 5 -0.850 7.592 -4.364 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.516 8.198 -2.187 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.189 8.589 -3.171 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.362 8.086 -1.501 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.822 9.364 0.208 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.831 10.831 -3.624 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.308 11.689 0.964 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.314 13.158 -2.871 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.559 13.560 -0.585 1.00 0.00 H new ATOM 257 N GLN A 18 0.309 -0.767 -1.926 1.00 0.00 N ATOM 258 CA GLN A 18 -0.084 -1.148 -0.580 1.00 0.00 C ATOM 259 C GLN A 18 1.028 -1.963 0.086 1.00 0.00 C ATOM 260 O GLN A 18 0.887 -2.392 1.231 1.00 0.00 O ATOM 261 CB GLN A 18 -1.400 -1.927 -0.593 1.00 0.00 C ATOM 262 CG GLN A 18 -1.964 -2.075 0.822 1.00 0.00 C ATOM 263 CD GLN A 18 -2.117 -3.551 1.198 1.00 0.00 C ATOM 264 OE1 GLN A 18 -1.721 -4.448 0.473 1.00 0.00 O ATOM 265 NE2 GLN A 18 -2.711 -3.750 2.372 1.00 0.00 N ATOM 0 HA GLN A 18 -0.243 -0.240 0.002 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.124 -1.413 -1.225 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.239 -2.913 -1.029 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.304 -1.581 1.534 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.932 -1.577 0.886 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.019 -2.953 2.930 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.859 -4.699 2.714 1.00 0.00 H new ATOM 274 N HIS A 19 2.107 -2.151 -0.658 1.00 0.00 N ATOM 275 CA HIS A 19 3.242 -2.906 -0.154 1.00 0.00 C ATOM 276 C HIS A 19 4.141 -1.987 0.677 1.00 0.00 C ATOM 277 O HIS A 19 4.181 -2.094 1.900 1.00 0.00 O ATOM 278 CB HIS A 19 3.990 -3.591 -1.299 1.00 0.00 C ATOM 279 CG HIS A 19 3.611 -5.039 -1.499 1.00 0.00 C ATOM 280 ND1 HIS A 19 4.538 -6.023 -1.797 1.00 0.00 N ATOM 281 CD2 HIS A 19 2.397 -5.659 -1.443 1.00 0.00 C ATOM 282 CE1 HIS A 19 3.900 -7.178 -1.912 1.00 0.00 C ATOM 283 NE2 HIS A 19 2.574 -6.951 -1.693 1.00 0.00 N ATOM 0 H HIS A 19 2.220 -1.794 -1.607 1.00 0.00 H new ATOM 0 HA HIS A 19 2.892 -3.703 0.501 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.799 -3.045 -2.223 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.061 -3.529 -1.108 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.452 -5.180 -1.231 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.351 -8.132 -2.139 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.839 -7.657 -1.717 1.00 0.00 H new ATOM 291 N GLY A 20 4.840 -1.107 -0.024 1.00 0.00 N ATOM 292 CA GLY A 20 5.737 -0.171 0.633 1.00 0.00 C ATOM 293 C GLY A 20 7.025 0.013 -0.173 1.00 0.00 C ATOM 294 O GLY A 20 7.464 1.139 -0.400 1.00 0.00 O ATOM 0 H GLY A 20 4.804 -1.022 -1.040 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.239 0.791 0.754 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.978 -0.533 1.632 1.00 0.00 H new ATOM 298 N ARG A 21 7.593 -1.112 -0.583 1.00 0.00 N ATOM 299 CA ARG A 21 8.822 -1.089 -1.358 1.00 0.00 C ATOM 300 C ARG A 21 9.587 -2.402 -1.178 1.00 0.00 C ATOM 301 O ARG A 21 10.328 -2.565 -0.211 1.00 0.00 O ATOM 302 CB ARG A 21 9.718 0.077 -0.936 1.00 0.00 C ATOM 303 CG ARG A 21 11.170 -0.169 -1.352 1.00 0.00 C ATOM 304 CD ARG A 21 12.019 -0.598 -0.155 1.00 0.00 C ATOM 305 NE ARG A 21 12.717 -1.867 -0.457 1.00 0.00 N ATOM 306 CZ ARG A 21 13.463 -2.553 0.435 1.00 0.00 C ATOM 307 NH1 ARG A 21 13.614 -2.096 1.696 1.00 0.00 N ATOM 308 NH2 ARG A 21 14.043 -3.676 0.055 1.00 0.00 N ATOM 0 H ARG A 21 7.225 -2.044 -0.393 1.00 0.00 H new ATOM 0 HA ARG A 21 8.551 -0.963 -2.406 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.357 1.000 -1.390 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.663 0.210 0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.206 -0.940 -2.122 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.585 0.739 -1.790 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.746 0.179 0.082 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.386 -0.722 0.724 1.00 0.00 H new ATOM 0 HE ARG A 21 12.629 -2.248 -1.399 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.163 -1.227 1.981 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.179 -2.620 2.364 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.924 -4.013 -0.900 1.00 0.00 H new ATOM 0 HH22 ARG A 21 14.610 -4.206 0.717 1.00 0.00 H new ATOM 321 N ALA A 22 9.381 -3.305 -2.126 1.00 0.00 N ATOM 322 CA ALA A 22 10.041 -4.598 -2.084 1.00 0.00 C ATOM 323 C ALA A 22 9.467 -5.422 -0.931 1.00 0.00 C ATOM 324 O ALA A 22 8.834 -6.452 -1.154 1.00 0.00 O ATOM 325 CB ALA A 22 11.552 -4.395 -1.961 1.00 0.00 C ATOM 0 H ALA A 22 8.766 -3.166 -2.928 1.00 0.00 H new ATOM 0 HA ALA A 22 9.860 -5.152 -3.005 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.048 -5.365 -1.929 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.914 -3.830 -2.820 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.772 -3.845 -1.046 1.00 0.00 H new