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 H2 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD NoAdj-H: A 1 ALA H3 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD Single : A 1 ALA N :NH3+ -145:sc= 0 (180deg=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.791 24.977 12.859 1.00 0.00 N ATOM 2 CA ALA A 1 23.492 26.399 12.773 1.00 0.00 C ATOM 3 C ALA A 1 22.345 26.988 13.571 1.00 0.00 C ATOM 4 O ALA A 1 22.431 28.177 13.861 1.00 0.00 O ATOM 5 CB ALA A 1 23.213 26.733 11.307 1.00 0.00 C ATOM 0 H1 ALA A 1 24.819 24.834 12.792 1.00 0.00 H new ATOM 0 HA ALA A 1 24.378 26.846 13.224 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.985 27.795 11.213 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.091 26.495 10.706 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.364 26.147 10.956 1.00 0.00 H new ATOM 11 N ALA A 2 21.369 26.188 13.992 1.00 0.00 N ATOM 12 CA ALA A 2 20.294 26.586 14.886 1.00 0.00 C ATOM 13 C ALA A 2 20.541 26.381 16.379 1.00 0.00 C ATOM 14 O ALA A 2 19.717 26.786 17.201 1.00 0.00 O ATOM 15 CB ALA A 2 18.999 25.901 14.469 1.00 0.00 C ATOM 0 H ALA A 2 21.306 25.210 13.708 1.00 0.00 H new ATOM 0 HA ALA A 2 20.230 27.668 14.774 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.195 26.202 15.141 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.746 26.191 13.449 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.127 24.820 14.518 1.00 0.00 H new ATOM 21 N ARG A 3 21.662 25.784 16.791 1.00 0.00 N ATOM 22 CA ARG A 3 22.038 25.539 18.161 1.00 0.00 C ATOM 23 C ARG A 3 23.504 25.720 18.542 1.00 0.00 C ATOM 24 O ARG A 3 23.675 25.963 19.732 1.00 0.00 O ATOM 25 CB ARG A 3 21.484 24.155 18.507 1.00 0.00 C ATOM 26 CG ARG A 3 22.253 23.044 17.790 1.00 0.00 C ATOM 27 CD ARG A 3 21.456 21.761 17.926 1.00 0.00 C ATOM 28 NE ARG A 3 22.074 20.642 17.212 1.00 0.00 N ATOM 29 CZ ARG A 3 21.351 19.596 16.763 1.00 0.00 C ATOM 30 NH1 ARG A 3 21.888 18.691 15.935 1.00 0.00 N ATOM 31 NH2 ARG A 3 20.064 19.350 17.026 1.00 0.00 N ATOM 0 H ARG A 3 22.362 25.445 16.131 1.00 0.00 H new ATOM 0 HA ARG A 3 21.603 26.331 18.771 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.539 23.999 19.584 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.431 24.105 18.232 1.00 0.00 H new ATOM 0 HG2 ARG A 3 22.394 23.295 16.739 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.245 22.925 18.226 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.360 21.506 18.981 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.448 21.920 17.543 1.00 0.00 H new ATOM 0 HE ARG A 3 23.081 20.654 17.049 1.00 0.00 H new ATOM 0 HH11 ARG A 3 22.858 18.787 15.635 1.00 0.00 H new ATOM 0 HH12 ARG A 3 21.327 17.906 15.605 1.00 0.00 H new ATOM 0 HH21 ARG A 3 19.534 19.988 17.620 1.00 0.00 H new ATOM 0 HH22 ARG A 3 19.612 18.525 16.633 1.00 0.00 H new ATOM 132 N PRO A 9 25.845 21.462 9.815 1.00 0.00 N ATOM 133 CA PRO A 9 24.424 21.391 10.080 1.00 0.00 C ATOM 134 C PRO A 9 23.958 21.713 11.490 1.00 0.00 C ATOM 135 O PRO A 9 22.759 21.574 11.717 1.00 0.00 O ATOM 136 CB PRO A 9 24.039 19.953 9.741 1.00 0.00 C ATOM 137 CG PRO A 9 25.340 19.226 10.077 1.00 0.00 C ATOM 138 CD PRO A 9 26.476 20.168 9.671 1.00 0.00 C ATOM 0 HA PRO A 9 23.942 22.167 9.485 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.200 19.597 10.339 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.757 19.836 8.695 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.391 18.991 11.140 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.407 18.281 9.538 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.347 20.062 10.318 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.813 19.988 8.650 1.00 0.00 H new ATOM 146 N GLU A 10 24.739 22.395 12.328 1.00 0.00 N ATOM 147 CA GLU A 10 24.338 22.738 13.684 1.00 0.00 C ATOM 148 C GLU A 10 23.986 24.199 13.932 1.00 0.00 C ATOM 149 O GLU A 10 23.712 24.570 15.067 1.00 0.00 O ATOM 150 CB GLU A 10 25.462 22.353 14.625 1.00 0.00 C ATOM 151 CG GLU A 10 25.844 20.880 14.552 1.00 0.00 C ATOM 152 CD GLU A 10 24.810 19.951 15.188 1.00 0.00 C ATOM 153 OE1 GLU A 10 24.022 19.289 14.484 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.814 19.904 16.431 1.00 0.00 O ATOM 0 H GLU A 10 25.672 22.725 12.080 1.00 0.00 H new ATOM 0 HA GLU A 10 23.414 22.186 13.858 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.339 22.958 14.396 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.167 22.593 15.647 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.980 20.599 13.508 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.804 20.736 15.048 1.00 0.00 H new