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+ -163:sc= 0 (180deg=-0.0383) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.648 25.428 12.914 1.00 0.00 N ATOM 2 CA ALA A 1 23.303 26.816 13.177 1.00 0.00 C ATOM 3 C ALA A 1 22.062 27.177 13.989 1.00 0.00 C ATOM 4 O ALA A 1 22.008 28.315 14.447 1.00 0.00 O ATOM 5 CB ALA A 1 23.440 27.631 11.890 1.00 0.00 C ATOM 0 H1 ALA A 1 24.641 25.368 12.612 1.00 0.00 H new ATOM 0 HA ALA A 1 24.044 27.098 13.925 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.181 28.671 12.089 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.468 27.575 11.532 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.769 27.229 11.131 1.00 0.00 H new ATOM 11 N ALA A 2 21.183 26.228 14.319 1.00 0.00 N ATOM 12 CA ALA A 2 20.169 26.478 15.323 1.00 0.00 C ATOM 13 C ALA A 2 20.607 26.106 16.728 1.00 0.00 C ATOM 14 O ALA A 2 20.185 26.679 17.726 1.00 0.00 O ATOM 15 CB ALA A 2 18.874 25.762 14.923 1.00 0.00 C ATOM 0 H ALA A 2 21.159 25.295 13.908 1.00 0.00 H new ATOM 0 HA ALA A 2 19.994 27.553 15.358 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.108 25.948 15.676 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.533 26.138 13.958 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.059 24.690 14.850 1.00 0.00 H new ATOM 21 N ARG A 3 21.500 25.125 16.920 1.00 0.00 N ATOM 22 CA ARG A 3 22.095 24.624 18.137 1.00 0.00 C ATOM 23 C ARG A 3 23.356 25.406 18.478 1.00 0.00 C ATOM 24 O ARG A 3 23.478 25.713 19.663 1.00 0.00 O ATOM 25 CB ARG A 3 22.447 23.140 18.050 1.00 0.00 C ATOM 26 CG ARG A 3 22.688 22.455 19.391 1.00 0.00 C ATOM 27 CD ARG A 3 23.035 20.965 19.375 1.00 0.00 C ATOM 28 NE ARG A 3 24.289 20.631 18.696 1.00 0.00 N ATOM 29 CZ ARG A 3 25.489 20.435 19.273 1.00 0.00 C ATOM 30 NH1 ARG A 3 26.513 19.932 18.570 1.00 0.00 N ATOM 31 NH2 ARG A 3 25.734 20.600 20.577 1.00 0.00 N ATOM 0 H ARG A 3 21.857 24.609 16.116 1.00 0.00 H new ATOM 0 HA ARG A 3 21.346 24.752 18.919 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.640 22.620 17.533 1.00 0.00 H new ATOM 0 HB3 ARG A 3 23.341 23.029 17.437 1.00 0.00 H new ATOM 0 HG2 ARG A 3 23.497 22.983 19.897 1.00 0.00 H new ATOM 0 HG3 ARG A 3 21.793 22.585 20.000 1.00 0.00 H new ATOM 0 HD2 ARG A 3 23.090 20.609 20.404 1.00 0.00 H new ATOM 0 HD3 ARG A 3 22.222 20.423 18.892 1.00 0.00 H new ATOM 0 HE ARG A 3 24.249 20.537 17.681 1.00 0.00 H new ATOM 0 HH11 ARG A 3 26.388 19.693 17.586 1.00 0.00 H new ATOM 0 HH12 ARG A 3 27.418 19.788 19.019 1.00 0.00 H new ATOM 0 HH21 ARG A 3 24.984 20.893 21.204 1.00 0.00 H new ATOM 0 HH22 ARG A 3 26.670 20.433 20.945 1.00 0.00 H new ATOM 132 N PRO A 9 25.592 21.679 9.719 1.00 0.00 N ATOM 133 CA PRO A 9 24.206 22.090 9.744 1.00 0.00 C ATOM 134 C PRO A 9 23.691 22.711 11.039 1.00 0.00 C ATOM 135 O PRO A 9 22.525 23.076 11.167 1.00 0.00 O ATOM 136 CB PRO A 9 23.385 20.877 9.324 1.00 0.00 C ATOM 137 CG PRO A 9 24.192 19.737 9.947 1.00 0.00 C ATOM 138 CD PRO A 9 25.626 20.237 9.800 1.00 0.00 C ATOM 0 HA PRO A 9 24.104 22.927 9.053 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.366 20.917 9.709 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.313 20.785 8.240 1.00 0.00 H new ATOM 0 HG2 PRO A 9 23.924 19.572 10.990 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.034 18.794 9.424 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.230 19.918 10.650 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.086 19.816 8.906 1.00 0.00 H new ATOM 146 N GLU A 10 24.540 22.962 12.038 1.00 0.00 N ATOM 147 CA GLU A 10 24.097 23.055 13.414 1.00 0.00 C ATOM 148 C GLU A 10 23.724 24.468 13.828 1.00 0.00 C ATOM 149 O GLU A 10 23.567 24.737 15.019 1.00 0.00 O ATOM 150 CB GLU A 10 25.069 22.380 14.372 1.00 0.00 C ATOM 151 CG GLU A 10 25.059 20.900 14.048 1.00 0.00 C ATOM 152 CD GLU A 10 25.535 20.173 15.300 1.00 0.00 C ATOM 153 OE1 GLU A 10 26.746 20.005 15.543 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.685 19.699 16.090 1.00 0.00 O ATOM 0 H GLU A 10 25.542 23.104 11.909 1.00 0.00 H new ATOM 0 HA GLU A 10 23.166 22.492 13.478 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.071 22.792 14.258 1.00 0.00 H new ATOM 0 HB3 GLU A 10 24.771 22.550 15.407 1.00 0.00 H new ATOM 0 HG2 GLU A 10 24.058 20.572 13.767 1.00 0.00 H new ATOM 0 HG3 GLU A 10 25.713 20.685 13.203 1.00 0.00 H new