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 K(o=0,f=-0.77) USER MOD Single : A 19 HIS : no HD1:sc= -0.013 X(o=-0.013,f=-0.0024) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 1.610 -8.214 -12.254 1.00 0.00 N ATOM 46 CA PRO A 4 1.325 -7.013 -11.486 1.00 0.00 C ATOM 47 C PRO A 4 0.055 -6.327 -11.994 1.00 0.00 C ATOM 48 O PRO A 4 -0.132 -6.171 -13.199 1.00 0.00 O ATOM 49 CB PRO A 4 2.566 -6.148 -11.634 1.00 0.00 C ATOM 50 CG PRO A 4 3.307 -6.684 -12.848 1.00 0.00 C ATOM 51 CD PRO A 4 2.715 -8.041 -13.192 1.00 0.00 C ATOM 0 HA PRO A 4 1.125 -7.223 -10.435 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.298 -5.101 -11.772 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.189 -6.203 -10.741 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.207 -5.999 -13.690 1.00 0.00 H new ATOM 0 HG3 PRO A 4 4.372 -6.775 -12.636 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.366 -8.070 -14.224 1.00 0.00 H new ATOM 0 HD3 PRO A 4 3.454 -8.834 -13.083 1.00 0.00 H new ATOM 59 N PHE A 5 -0.786 -5.937 -11.047 1.00 0.00 N ATOM 60 CA PHE A 5 -2.034 -5.271 -11.383 1.00 0.00 C ATOM 61 C PHE A 5 -2.028 -3.819 -10.900 1.00 0.00 C ATOM 62 O PHE A 5 -2.351 -3.544 -9.745 1.00 0.00 O ATOM 63 CB PHE A 5 -3.152 -6.030 -10.666 1.00 0.00 C ATOM 64 CG PHE A 5 -4.525 -5.885 -11.327 1.00 0.00 C ATOM 65 CD1 PHE A 5 -4.844 -6.647 -12.406 1.00 0.00 C ATOM 66 CD2 PHE A 5 -5.426 -4.994 -10.833 1.00 0.00 C ATOM 67 CE1 PHE A 5 -6.118 -6.513 -13.019 1.00 0.00 C ATOM 68 CE2 PHE A 5 -6.700 -4.859 -11.446 1.00 0.00 C ATOM 69 CZ PHE A 5 -7.019 -5.621 -12.526 1.00 0.00 C ATOM 0 H PHE A 5 -0.628 -6.069 -10.048 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.174 -5.265 -12.464 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.890 -7.087 -10.623 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.216 -5.676 -9.637 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.128 -7.355 -12.798 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.173 -4.389 -9.975 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.371 -7.119 -13.876 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.415 -4.151 -11.054 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.988 -5.518 -12.992 1.00 0.00 H new ATOM 257 N GLN A 18 -0.977 -1.746 -2.116 1.00 0.00 N ATOM 258 CA GLN A 18 -0.273 -0.928 -1.143 1.00 0.00 C ATOM 259 C GLN A 18 1.007 -1.632 -0.685 1.00 0.00 C ATOM 260 O GLN A 18 1.183 -1.896 0.503 1.00 0.00 O ATOM 261 CB GLN A 18 -1.172 -0.596 0.049 1.00 0.00 C ATOM 262 CG GLN A 18 -0.505 0.427 0.971 1.00 0.00 C ATOM 263 CD GLN A 18 -1.457 0.861 2.087 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.664 0.911 1.925 1.00 0.00 O ATOM 265 NE2 GLN A 18 -0.847 1.171 3.228 1.00 0.00 N ATOM 0 HA GLN A 18 0.003 0.012 -1.620 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.124 -0.203 -0.307 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.392 -1.506 0.608 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.398 -0.003 1.405 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.197 1.297 0.392 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.169 1.108 3.297 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.395 1.472 4.034 1.00 0.00 H new ATOM 274 N HIS A 19 1.867 -1.916 -1.653 1.00 0.00 N ATOM 275 CA HIS A 19 3.124 -2.584 -1.364 1.00 0.00 C ATOM 276 C HIS A 19 3.718 -2.024 -0.070 1.00 0.00 C ATOM 277 O HIS A 19 3.555 -2.611 0.999 1.00 0.00 O ATOM 278 CB HIS A 19 4.083 -2.475 -2.551 1.00 0.00 C ATOM 279 CG HIS A 19 4.488 -3.807 -3.137 1.00 0.00 C ATOM 280 ND1 HIS A 19 5.809 -4.166 -3.339 1.00 0.00 N ATOM 281 CD2 HIS A 19 3.734 -4.861 -3.560 1.00 0.00 C ATOM 282 CE1 HIS A 19 5.837 -5.383 -3.861 1.00 0.00 C ATOM 283 NE2 HIS A 19 4.550 -5.813 -3.998 1.00 0.00 N ATOM 0 H HIS A 19 1.717 -1.695 -2.638 1.00 0.00 H new ATOM 0 HA HIS A 19 2.946 -3.648 -1.211 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.614 -1.874 -3.330 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.979 -1.942 -2.233 1.00 0.00 H new ATOM 0 HD2 HIS A 19 2.655 -4.913 -3.542 1.00 0.00 H new ATOM 0 HE1 HIS A 19 6.724 -5.938 -4.131 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.262 -6.716 -4.374 1.00 0.00 H new ATOM 291 N GLY A 20 4.394 -0.892 -0.208 1.00 0.00 N ATOM 292 CA GLY A 20 5.013 -0.246 0.937 1.00 0.00 C ATOM 293 C GLY A 20 6.193 -1.068 1.460 1.00 0.00 C ATOM 294 O GLY A 20 6.260 -1.376 2.648 1.00 0.00 O ATOM 0 H GLY A 20 4.526 -0.406 -1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.355 0.750 0.656 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.275 -0.118 1.729 1.00 0.00 H new ATOM 298 N ARG A 21 7.092 -1.401 0.545 1.00 0.00 N ATOM 299 CA ARG A 21 8.266 -2.182 0.899 1.00 0.00 C ATOM 300 C ARG A 21 8.980 -2.668 -0.363 1.00 0.00 C ATOM 301 O ARG A 21 8.436 -2.580 -1.462 1.00 0.00 O ATOM 302 CB ARG A 21 7.885 -3.389 1.759 1.00 0.00 C ATOM 303 CG ARG A 21 8.692 -3.413 3.059 1.00 0.00 C ATOM 304 CD ARG A 21 8.326 -2.227 3.953 1.00 0.00 C ATOM 305 NE ARG A 21 9.284 -2.126 5.076 1.00 0.00 N ATOM 306 CZ ARG A 21 9.237 -1.170 6.029 1.00 0.00 C ATOM 307 NH1 ARG A 21 8.274 -0.223 6.001 1.00 0.00 N ATOM 308 NH2 ARG A 21 10.145 -1.175 6.987 1.00 0.00 N ATOM 0 H ARG A 21 7.031 -1.145 -0.440 1.00 0.00 H new ATOM 0 HA ARG A 21 8.933 -1.538 1.472 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.820 -3.355 1.989 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.061 -4.308 1.200 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.504 -4.346 3.591 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.757 -3.386 2.830 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.336 -1.305 3.371 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.314 -2.350 4.338 1.00 0.00 H new ATOM 0 HE ARG A 21 10.027 -2.822 5.134 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.576 -0.227 5.257 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.245 0.496 6.724 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.868 -1.894 7.000 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.123 -0.460 7.714 1.00 0.00 H new ATOM 321 N ALA A 22 10.190 -3.170 -0.163 1.00 0.00 N ATOM 322 CA ALA A 22 10.985 -3.671 -1.271 1.00 0.00 C ATOM 323 C ALA A 22 11.742 -4.923 -0.825 1.00 0.00 C ATOM 324 O ALA A 22 11.596 -5.987 -1.425 1.00 0.00 O ATOM 325 CB ALA A 22 11.922 -2.567 -1.767 1.00 0.00 C ATOM 0 H ALA A 22 10.639 -3.240 0.750 1.00 0.00 H new ATOM 0 HA ALA A 22 10.345 -3.954 -2.106 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.519 -2.942 -2.598 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.333 -1.712 -2.100 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.582 -2.259 -0.956 1.00 0.00 H new