USER MOD reduce.3.24.130724 H: found=0, std=0, add=36, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 36 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 NoAdj-H: A 1 ALA H1 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD NoAdj-H: A 1 ALA H2 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD Single : A 1 ALA N :NH3+ -118:sc= -0.106 (180deg=-0.745) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 22.929 25.232 12.688 1.00 0.00 N ATOM 2 CA ALA A 1 22.896 26.667 12.927 1.00 0.00 C ATOM 3 C ALA A 1 21.898 27.171 13.953 1.00 0.00 C ATOM 4 O ALA A 1 21.979 28.269 14.510 1.00 0.00 O ATOM 5 CB ALA A 1 22.858 27.572 11.698 1.00 0.00 C ATOM 0 H3 ALA A 1 23.866 24.859 12.943 1.00 0.00 H new ATOM 0 HA ALA A 1 23.889 26.759 13.368 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.836 28.615 12.015 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.745 27.396 11.089 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.966 27.352 11.111 1.00 0.00 H new ATOM 11 N ALA A 2 20.992 26.251 14.304 1.00 0.00 N ATOM 12 CA ALA A 2 19.976 26.453 15.315 1.00 0.00 C ATOM 13 C ALA A 2 20.437 26.158 16.738 1.00 0.00 C ATOM 14 O ALA A 2 19.702 26.300 17.714 1.00 0.00 O ATOM 15 CB ALA A 2 18.736 25.642 14.965 1.00 0.00 C ATOM 0 H ALA A 2 20.954 25.326 13.876 1.00 0.00 H new ATOM 0 HA ALA A 2 19.743 27.518 15.309 1.00 0.00 H new ATOM 0 HB1 ALA A 2 17.973 25.796 15.728 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.352 25.964 13.997 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.994 24.584 14.919 1.00 0.00 H new ATOM 21 N ARG A 3 21.695 25.693 16.793 1.00 0.00 N ATOM 22 CA ARG A 3 22.308 25.168 17.995 1.00 0.00 C ATOM 23 C ARG A 3 23.639 25.852 18.275 1.00 0.00 C ATOM 24 O ARG A 3 23.938 26.245 19.398 1.00 0.00 O ATOM 25 CB ARG A 3 22.385 23.648 17.898 1.00 0.00 C ATOM 26 CG ARG A 3 22.824 22.925 19.170 1.00 0.00 C ATOM 27 CD ARG A 3 22.962 21.405 19.176 1.00 0.00 C ATOM 28 NE ARG A 3 24.236 20.985 18.599 1.00 0.00 N ATOM 29 CZ ARG A 3 25.374 20.771 19.271 1.00 0.00 C ATOM 30 NH1 ARG A 3 26.447 20.426 18.535 1.00 0.00 N ATOM 31 NH2 ARG A 3 25.565 21.029 20.573 1.00 0.00 N ATOM 0 H ARG A 3 22.314 25.677 15.983 1.00 0.00 H new ATOM 0 HA ARG A 3 21.693 25.395 18.866 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.405 23.271 17.607 1.00 0.00 H new ATOM 0 HB3 ARG A 3 23.077 23.388 17.097 1.00 0.00 H new ATOM 0 HG2 ARG A 3 23.789 23.339 19.461 1.00 0.00 H new ATOM 0 HG3 ARG A 3 22.114 23.189 19.954 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.884 21.035 20.198 1.00 0.00 H new ATOM 0 HD3 ARG A 3 22.141 20.961 18.613 1.00 0.00 H new ATOM 0 HE ARG A 3 24.261 20.841 17.590 1.00 0.00 H new ATOM 0 HH11 ARG A 3 26.364 20.341 17.522 1.00 0.00 H new ATOM 0 HH12 ARG A 3 27.343 20.250 18.990 1.00 0.00 H new ATOM 0 HH21 ARG A 3 24.807 21.420 21.132 1.00 0.00 H new ATOM 0 HH22 ARG A 3 26.468 20.834 21.004 1.00 0.00 H new ATOM 132 N PRO A 9 25.757 21.713 9.802 1.00 0.00 N ATOM 133 CA PRO A 9 24.326 21.863 9.684 1.00 0.00 C ATOM 134 C PRO A 9 23.525 22.461 10.837 1.00 0.00 C ATOM 135 O PRO A 9 22.305 22.501 10.796 1.00 0.00 O ATOM 136 CB PRO A 9 23.830 20.454 9.371 1.00 0.00 C ATOM 137 CG PRO A 9 24.734 19.606 10.255 1.00 0.00 C ATOM 138 CD PRO A 9 26.039 20.379 10.283 1.00 0.00 C ATOM 0 HA PRO A 9 24.156 22.626 8.924 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.777 20.326 9.620 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.940 20.206 8.315 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.318 19.487 11.255 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.870 18.605 9.845 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.445 20.413 11.294 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.787 19.894 9.656 1.00 0.00 H new ATOM 146 N GLU A 10 24.183 22.875 11.926 1.00 0.00 N ATOM 147 CA GLU A 10 23.700 22.986 13.286 1.00 0.00 C ATOM 148 C GLU A 10 23.331 24.415 13.660 1.00 0.00 C ATOM 149 O GLU A 10 23.442 24.706 14.854 1.00 0.00 O ATOM 150 CB GLU A 10 24.583 22.283 14.308 1.00 0.00 C ATOM 151 CG GLU A 10 24.964 20.825 14.085 1.00 0.00 C ATOM 152 CD GLU A 10 25.618 20.327 15.363 1.00 0.00 C ATOM 153 OE1 GLU A 10 24.847 19.751 16.164 1.00 0.00 O ATOM 154 OE2 GLU A 10 26.849 20.452 15.509 1.00 0.00 O ATOM 0 H GLU A 10 25.158 23.166 11.859 1.00 0.00 H new ATOM 0 HA GLU A 10 22.764 22.428 13.318 1.00 0.00 H new ATOM 0 HB2 GLU A 10 25.508 22.854 14.391 1.00 0.00 H new ATOM 0 HB3 GLU A 10 24.081 22.347 15.274 1.00 0.00 H new ATOM 0 HG2 GLU A 10 24.082 20.230 13.848 1.00 0.00 H new ATOM 0 HG3 GLU A 10 25.648 20.732 13.242 1.00 0.00 H new