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= -0.922 K(o=-0.92,f=-3!) USER MOD Single : A 19 HIS : no HD1:sc= -0.0727 X(o=-0.073,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 -1.404 -12.801 -4.788 1.00 0.00 N ATOM 46 CA PRO A 4 -1.591 -11.725 -3.831 1.00 0.00 C ATOM 47 C PRO A 4 -1.530 -10.361 -4.520 1.00 0.00 C ATOM 48 O PRO A 4 -0.711 -9.516 -4.160 1.00 0.00 O ATOM 49 CB PRO A 4 -0.492 -11.920 -2.800 1.00 0.00 C ATOM 50 CG PRO A 4 0.548 -12.809 -3.462 1.00 0.00 C ATOM 51 CD PRO A 4 -0.081 -13.413 -4.707 1.00 0.00 C ATOM 0 HA PRO A 4 -2.572 -11.750 -3.357 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.058 -10.964 -2.506 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.884 -12.384 -1.895 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.434 -12.230 -3.724 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.871 -13.594 -2.778 1.00 0.00 H new ATOM 0 HD2 PRO A 4 0.511 -13.195 -5.596 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.151 -14.498 -4.629 1.00 0.00 H new ATOM 59 N PHE A 5 -2.406 -10.187 -5.498 1.00 0.00 N ATOM 60 CA PHE A 5 -2.461 -8.940 -6.240 1.00 0.00 C ATOM 61 C PHE A 5 -3.769 -8.195 -5.964 1.00 0.00 C ATOM 62 O PHE A 5 -4.631 -8.693 -5.242 1.00 0.00 O ATOM 63 CB PHE A 5 -2.398 -9.300 -7.726 1.00 0.00 C ATOM 64 CG PHE A 5 -1.519 -8.363 -8.557 1.00 0.00 C ATOM 65 CD1 PHE A 5 -0.168 -8.384 -8.403 1.00 0.00 C ATOM 66 CD2 PHE A 5 -2.089 -7.509 -9.449 1.00 0.00 C ATOM 67 CE1 PHE A 5 0.648 -7.515 -9.175 1.00 0.00 C ATOM 68 CE2 PHE A 5 -1.273 -6.639 -10.220 1.00 0.00 C ATOM 69 CZ PHE A 5 0.078 -6.661 -10.066 1.00 0.00 C ATOM 0 H PHE A 5 -3.084 -10.889 -5.794 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.635 -8.294 -5.942 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.022 -10.318 -7.827 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.408 -9.291 -8.135 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.284 -9.061 -7.694 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.162 -7.492 -9.571 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.721 -7.533 -9.054 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.725 -5.960 -10.928 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.699 -5.999 -10.652 1.00 0.00 H new ATOM 257 N GLN A 18 1.634 -1.029 -3.102 1.00 0.00 N ATOM 258 CA GLN A 18 2.458 0.164 -3.008 1.00 0.00 C ATOM 259 C GLN A 18 2.580 0.611 -1.550 1.00 0.00 C ATOM 260 O GLN A 18 3.237 1.609 -1.257 1.00 0.00 O ATOM 261 CB GLN A 18 1.897 1.287 -3.881 1.00 0.00 C ATOM 262 CG GLN A 18 2.948 1.785 -4.876 1.00 0.00 C ATOM 263 CD GLN A 18 3.957 2.708 -4.191 1.00 0.00 C ATOM 264 OE1 GLN A 18 3.736 3.217 -3.105 1.00 0.00 O ATOM 265 NE2 GLN A 18 5.077 2.895 -4.885 1.00 0.00 N ATOM 0 HA GLN A 18 3.455 -0.076 -3.378 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.020 0.929 -4.421 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.568 2.113 -3.250 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.468 0.935 -5.317 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.458 2.317 -5.692 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.199 2.439 -5.789 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.814 3.495 -4.513 1.00 0.00 H new ATOM 274 N HIS A 19 1.937 -0.148 -0.676 1.00 0.00 N ATOM 275 CA HIS A 19 1.966 0.159 0.745 1.00 0.00 C ATOM 276 C HIS A 19 3.325 -0.234 1.327 1.00 0.00 C ATOM 277 O HIS A 19 4.206 0.610 1.479 1.00 0.00 O ATOM 278 CB HIS A 19 0.795 -0.510 1.469 1.00 0.00 C ATOM 279 CG HIS A 19 -0.224 0.461 2.014 1.00 0.00 C ATOM 280 ND1 HIS A 19 -0.759 0.350 3.286 1.00 0.00 N ATOM 281 CD2 HIS A 19 -0.800 1.561 1.449 1.00 0.00 C ATOM 282 CE1 HIS A 19 -1.617 1.343 3.468 1.00 0.00 C ATOM 283 NE2 HIS A 19 -1.642 2.091 2.327 1.00 0.00 N ATOM 0 H HIS A 19 1.393 -0.975 -0.923 1.00 0.00 H new ATOM 0 HA HIS A 19 1.843 1.232 0.892 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.298 -1.194 0.781 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.185 -1.111 2.290 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.604 1.937 0.456 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.195 1.528 4.362 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -2.214 2.921 2.174 1.00 0.00 H new ATOM 291 N GLY A 20 3.452 -1.516 1.638 1.00 0.00 N ATOM 292 CA GLY A 20 4.688 -2.031 2.200 1.00 0.00 C ATOM 293 C GLY A 20 5.796 -2.072 1.145 1.00 0.00 C ATOM 294 O GLY A 20 6.759 -1.311 1.220 1.00 0.00 O ATOM 0 H GLY A 20 2.718 -2.213 1.511 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.000 -1.405 3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.522 -3.033 2.597 1.00 0.00 H new ATOM 298 N ARG A 21 5.620 -2.968 0.185 1.00 0.00 N ATOM 299 CA ARG A 21 6.593 -3.119 -0.885 1.00 0.00 C ATOM 300 C ARG A 21 8.013 -3.122 -0.315 1.00 0.00 C ATOM 301 O ARG A 21 8.199 -3.219 0.897 1.00 0.00 O ATOM 302 CB ARG A 21 6.464 -1.989 -1.908 1.00 0.00 C ATOM 303 CG ARG A 21 6.853 -0.643 -1.292 1.00 0.00 C ATOM 304 CD ARG A 21 7.104 0.405 -2.377 1.00 0.00 C ATOM 305 NE ARG A 21 7.829 1.562 -1.806 1.00 0.00 N ATOM 306 CZ ARG A 21 9.149 1.562 -1.522 1.00 0.00 C ATOM 307 NH1 ARG A 21 9.901 0.464 -1.754 1.00 0.00 N ATOM 308 NH2 ARG A 21 9.694 2.652 -1.013 1.00 0.00 N ATOM 0 H ARG A 21 4.819 -3.597 0.125 1.00 0.00 H new ATOM 0 HA ARG A 21 6.396 -4.069 -1.382 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.101 -2.197 -2.767 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.439 -1.942 -2.276 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.060 -0.301 -0.627 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.749 -0.763 -0.683 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.684 -0.033 -3.190 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.156 0.734 -2.803 1.00 0.00 H new ATOM 0 HE ARG A 21 7.299 2.412 -1.615 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.472 -0.374 -2.147 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.897 0.473 -1.536 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.119 3.477 -0.840 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.690 2.669 -0.793 1.00 0.00 H new ATOM 321 N ALA A 22 8.978 -3.015 -1.215 1.00 0.00 N ATOM 322 CA ALA A 22 10.376 -3.005 -0.818 1.00 0.00 C ATOM 323 C ALA A 22 10.745 -4.369 -0.234 1.00 0.00 C ATOM 324 O ALA A 22 10.278 -4.735 0.843 1.00 0.00 O ATOM 325 CB ALA A 22 10.616 -1.862 0.171 1.00 0.00 C ATOM 0 H ALA A 22 8.820 -2.934 -2.219 1.00 0.00 H new ATOM 0 HA ALA A 22 11.020 -2.831 -1.680 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.664 -1.853 0.470 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.366 -0.913 -0.302 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.989 -2.005 1.051 1.00 0.00 H new