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= -0.403 X(o=-0.4,f=-0.54) 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 -4.341 10.686 -11.542 1.00 0.00 N ATOM 46 CA PRO A 4 -4.856 10.720 -10.184 1.00 0.00 C ATOM 47 C PRO A 4 -3.925 9.974 -9.226 1.00 0.00 C ATOM 48 O PRO A 4 -2.800 9.631 -9.589 1.00 0.00 O ATOM 49 CB PRO A 4 -6.240 10.099 -10.271 1.00 0.00 C ATOM 50 CG PRO A 4 -6.265 9.321 -11.577 1.00 0.00 C ATOM 51 CD PRO A 4 -5.068 9.759 -12.404 1.00 0.00 C ATOM 0 HA PRO A 4 -4.913 11.731 -9.782 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.428 9.443 -9.421 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.014 10.866 -10.258 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.223 8.249 -11.383 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.192 9.512 -12.117 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.447 8.908 -12.683 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.382 10.242 -13.330 1.00 0.00 H new ATOM 59 N PHE A 5 -4.427 9.744 -8.022 1.00 0.00 N ATOM 60 CA PHE A 5 -3.655 9.045 -7.009 1.00 0.00 C ATOM 61 C PHE A 5 -4.492 7.955 -6.337 1.00 0.00 C ATOM 62 O PHE A 5 -5.707 7.903 -6.514 1.00 0.00 O ATOM 63 CB PHE A 5 -3.251 10.082 -5.959 1.00 0.00 C ATOM 64 CG PHE A 5 -2.044 10.933 -6.356 1.00 0.00 C ATOM 65 CD1 PHE A 5 -0.790 10.411 -6.284 1.00 0.00 C ATOM 66 CD2 PHE A 5 -2.224 12.212 -6.783 1.00 0.00 C ATOM 67 CE1 PHE A 5 0.330 11.201 -6.652 1.00 0.00 C ATOM 68 CE2 PHE A 5 -1.103 13.002 -7.152 1.00 0.00 C ATOM 69 CZ PHE A 5 0.150 12.480 -7.079 1.00 0.00 C ATOM 0 H PHE A 5 -5.360 10.030 -7.725 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.787 8.569 -7.465 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.099 10.740 -5.768 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.029 9.569 -5.023 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.647 9.395 -5.947 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.220 12.627 -6.841 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.326 10.787 -6.593 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.246 14.018 -7.491 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.002 13.081 -7.360 1.00 0.00 H new ATOM 257 N GLN A 18 0.056 0.526 -2.971 1.00 0.00 N ATOM 258 CA GLN A 18 0.301 0.873 -1.583 1.00 0.00 C ATOM 259 C GLN A 18 1.769 0.627 -1.225 1.00 0.00 C ATOM 260 O GLN A 18 2.067 -0.050 -0.243 1.00 0.00 O ATOM 261 CB GLN A 18 -0.629 0.095 -0.650 1.00 0.00 C ATOM 262 CG GLN A 18 -0.983 0.922 0.587 1.00 0.00 C ATOM 263 CD GLN A 18 0.040 0.703 1.704 1.00 0.00 C ATOM 264 OE1 GLN A 18 0.302 -0.408 2.133 1.00 0.00 O ATOM 265 NE2 GLN A 18 0.601 1.824 2.149 1.00 0.00 N ATOM 0 HA GLN A 18 0.088 1.934 -1.452 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.540 -0.177 -1.183 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.149 -0.835 -0.345 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.019 1.979 0.324 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.977 0.647 0.940 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.336 2.722 1.745 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.297 1.785 2.894 1.00 0.00 H new ATOM 274 N HIS A 19 2.646 1.192 -2.042 1.00 0.00 N ATOM 275 CA HIS A 19 4.075 1.042 -1.824 1.00 0.00 C ATOM 276 C HIS A 19 4.465 -0.430 -1.974 1.00 0.00 C ATOM 277 O HIS A 19 5.006 -0.831 -3.003 1.00 0.00 O ATOM 278 CB HIS A 19 4.483 1.628 -0.471 1.00 0.00 C ATOM 279 CG HIS A 19 5.701 2.519 -0.530 1.00 0.00 C ATOM 280 ND1 HIS A 19 6.800 2.340 0.290 1.00 0.00 N ATOM 281 CD2 HIS A 19 5.980 3.596 -1.321 1.00 0.00 C ATOM 282 CE1 HIS A 19 7.695 3.273 -0.001 1.00 0.00 C ATOM 283 NE2 HIS A 19 7.186 4.050 -0.999 1.00 0.00 N ATOM 0 H HIS A 19 2.395 1.754 -2.855 1.00 0.00 H new ATOM 0 HA HIS A 19 4.623 1.606 -2.579 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.647 2.199 -0.067 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.677 0.811 0.224 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.331 4.009 -2.079 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.659 3.396 0.470 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.654 4.848 -1.428 1.00 0.00 H new ATOM 291 N GLY A 20 4.176 -1.195 -0.932 1.00 0.00 N ATOM 292 CA GLY A 20 4.490 -2.613 -0.934 1.00 0.00 C ATOM 293 C GLY A 20 5.942 -2.855 -0.514 1.00 0.00 C ATOM 294 O GLY A 20 6.802 -3.103 -1.357 1.00 0.00 O ATOM 0 H GLY A 20 3.727 -0.859 -0.080 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.819 -3.138 -0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.322 -3.025 -1.929 1.00 0.00 H new ATOM 298 N ARG A 21 6.169 -2.772 0.789 1.00 0.00 N ATOM 299 CA ARG A 21 7.500 -2.978 1.331 1.00 0.00 C ATOM 300 C ARG A 21 8.245 -4.041 0.521 1.00 0.00 C ATOM 301 O ARG A 21 7.732 -5.140 0.313 1.00 0.00 O ATOM 302 CB ARG A 21 7.438 -3.415 2.796 1.00 0.00 C ATOM 303 CG ARG A 21 6.762 -4.781 2.933 1.00 0.00 C ATOM 304 CD ARG A 21 5.873 -4.830 4.177 1.00 0.00 C ATOM 305 NE ARG A 21 5.595 -6.237 4.545 1.00 0.00 N ATOM 306 CZ ARG A 21 4.803 -6.607 5.573 1.00 0.00 C ATOM 307 NH1 ARG A 21 4.200 -5.677 6.345 1.00 0.00 N ATOM 308 NH2 ARG A 21 4.624 -7.893 5.812 1.00 0.00 N ATOM 0 H ARG A 21 5.453 -2.565 1.485 1.00 0.00 H new ATOM 0 HA ARG A 21 8.032 -2.029 1.269 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.446 -3.461 3.208 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.889 -2.674 3.377 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.163 -4.985 2.045 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.520 -5.562 2.992 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.364 -4.319 5.005 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.938 -4.303 3.987 1.00 0.00 H new ATOM 0 HE ARG A 21 6.029 -6.972 3.987 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.342 -4.685 6.153 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.603 -5.966 7.120 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.081 -8.590 5.224 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.029 -8.190 6.585 1.00 0.00 H new ATOM 321 N ALA A 22 9.442 -3.677 0.084 1.00 0.00 N ATOM 322 CA ALA A 22 10.261 -4.587 -0.698 1.00 0.00 C ATOM 323 C ALA A 22 11.615 -4.769 -0.008 1.00 0.00 C ATOM 324 O ALA A 22 12.483 -3.902 -0.097 1.00 0.00 O ATOM 325 CB ALA A 22 10.401 -4.049 -2.124 1.00 0.00 C ATOM 0 H ALA A 22 9.864 -2.765 0.257 1.00 0.00 H new ATOM 0 HA ALA A 22 9.790 -5.568 -0.764 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.015 -4.731 -2.712 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.414 -3.965 -2.580 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.873 -3.067 -2.098 1.00 0.00 H new