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+ -138:sc= -0.0735 (180deg=-0.603) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.205 24.953 12.827 1.00 0.00 N ATOM 2 CA ALA A 1 23.032 26.393 12.878 1.00 0.00 C ATOM 3 C ALA A 1 21.750 26.834 13.562 1.00 0.00 C ATOM 4 O ALA A 1 21.376 28.001 13.440 1.00 0.00 O ATOM 5 CB ALA A 1 23.190 26.982 11.488 1.00 0.00 C ATOM 0 H3 ALA A 1 24.194 24.714 13.043 1.00 0.00 H new ATOM 0 HA ALA A 1 23.822 26.792 13.514 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.059 28.063 11.534 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.185 26.753 11.107 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.440 26.553 10.824 1.00 0.00 H new ATOM 11 N ALA A 2 21.072 26.016 14.359 1.00 0.00 N ATOM 12 CA ALA A 2 20.003 26.417 15.257 1.00 0.00 C ATOM 13 C ALA A 2 20.490 26.337 16.696 1.00 0.00 C ATOM 14 O ALA A 2 19.761 26.673 17.622 1.00 0.00 O ATOM 15 CB ALA A 2 18.717 25.686 14.886 1.00 0.00 C ATOM 0 H ALA A 2 21.262 25.015 14.396 1.00 0.00 H new ATOM 0 HA ALA A 2 19.727 27.466 15.147 1.00 0.00 H new ATOM 0 HB1 ALA A 2 17.918 25.990 15.562 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.440 25.935 13.862 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.873 24.610 14.969 1.00 0.00 H new ATOM 21 N ARG A 3 21.606 25.656 16.965 1.00 0.00 N ATOM 22 CA ARG A 3 22.175 25.315 18.255 1.00 0.00 C ATOM 23 C ARG A 3 23.573 25.857 18.492 1.00 0.00 C ATOM 24 O ARG A 3 23.851 26.436 19.536 1.00 0.00 O ATOM 25 CB ARG A 3 22.223 23.793 18.327 1.00 0.00 C ATOM 26 CG ARG A 3 22.606 23.388 19.742 1.00 0.00 C ATOM 27 CD ARG A 3 22.611 21.863 19.888 1.00 0.00 C ATOM 28 NE ARG A 3 23.702 21.219 19.160 1.00 0.00 N ATOM 29 CZ ARG A 3 24.723 20.551 19.713 1.00 0.00 C ATOM 30 NH1 ARG A 3 25.445 19.760 18.899 1.00 0.00 N ATOM 31 NH2 ARG A 3 25.051 20.529 21.010 1.00 0.00 N ATOM 0 H ARG A 3 22.185 25.298 16.205 1.00 0.00 H new ATOM 0 HA ARG A 3 21.548 25.769 19.022 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.254 23.371 18.061 1.00 0.00 H new ATOM 0 HB3 ARG A 3 22.947 23.403 17.612 1.00 0.00 H new ATOM 0 HG2 ARG A 3 23.592 23.784 19.984 1.00 0.00 H new ATOM 0 HG3 ARG A 3 21.904 23.824 20.453 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.686 21.606 20.945 1.00 0.00 H new ATOM 0 HD3 ARG A 3 21.661 21.467 19.530 1.00 0.00 H new ATOM 0 HE ARG A 3 23.685 21.284 18.142 1.00 0.00 H new ATOM 0 HH11 ARG A 3 25.204 19.691 17.910 1.00 0.00 H new ATOM 0 HH12 ARG A 3 26.233 19.230 19.271 1.00 0.00 H new ATOM 0 HH21 ARG A 3 24.499 21.058 21.685 1.00 0.00 H new ATOM 0 HH22 ARG A 3 25.853 19.983 21.324 1.00 0.00 H new ATOM 132 N PRO A 9 25.742 21.759 9.646 1.00 0.00 N ATOM 133 CA PRO A 9 24.311 21.892 9.788 1.00 0.00 C ATOM 134 C PRO A 9 23.790 22.369 11.135 1.00 0.00 C ATOM 135 O PRO A 9 22.584 22.494 11.345 1.00 0.00 O ATOM 136 CB PRO A 9 23.761 20.481 9.599 1.00 0.00 C ATOM 137 CG PRO A 9 24.854 19.648 10.254 1.00 0.00 C ATOM 138 CD PRO A 9 26.142 20.403 9.946 1.00 0.00 C ATOM 0 HA PRO A 9 24.000 22.652 9.071 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.795 20.347 10.085 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.626 20.229 8.547 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.694 19.557 11.328 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.880 18.637 9.849 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.824 20.376 10.796 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.666 19.954 9.102 1.00 0.00 H new ATOM 146 N GLU A 10 24.672 22.681 12.091 1.00 0.00 N ATOM 147 CA GLU A 10 24.291 22.875 13.476 1.00 0.00 C ATOM 148 C GLU A 10 23.758 24.261 13.819 1.00 0.00 C ATOM 149 O GLU A 10 23.787 24.700 14.966 1.00 0.00 O ATOM 150 CB GLU A 10 25.329 22.366 14.477 1.00 0.00 C ATOM 151 CG GLU A 10 25.606 20.889 14.233 1.00 0.00 C ATOM 152 CD GLU A 10 25.950 20.190 15.539 1.00 0.00 C ATOM 153 OE1 GLU A 10 27.087 20.099 16.041 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.999 19.572 16.079 1.00 0.00 O ATOM 0 H GLU A 10 25.669 22.804 11.916 1.00 0.00 H new ATOM 0 HA GLU A 10 23.423 22.226 13.587 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.251 22.938 14.380 1.00 0.00 H new ATOM 0 HB3 GLU A 10 24.968 22.514 15.495 1.00 0.00 H new ATOM 0 HG2 GLU A 10 24.733 20.419 13.781 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.429 20.779 13.527 1.00 0.00 H new