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+ -121:sc= -0.562 (180deg=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.005 24.894 12.797 1.00 0.00 N ATOM 2 CA ALA A 1 23.013 26.317 12.571 1.00 0.00 C ATOM 3 C ALA A 1 22.118 27.159 13.477 1.00 0.00 C ATOM 4 O ALA A 1 22.229 28.372 13.624 1.00 0.00 O ATOM 5 CB ALA A 1 22.627 26.560 11.118 1.00 0.00 C ATOM 0 H3 ALA A 1 23.968 24.573 13.024 1.00 0.00 H new ATOM 0 HA ALA A 1 24.023 26.647 12.814 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.624 27.631 10.916 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.347 26.069 10.463 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.633 26.154 10.933 1.00 0.00 H new ATOM 11 N ALA A 2 21.296 26.446 14.239 1.00 0.00 N ATOM 12 CA ALA A 2 20.359 26.881 15.257 1.00 0.00 C ATOM 13 C ALA A 2 20.691 26.345 16.643 1.00 0.00 C ATOM 14 O ALA A 2 20.091 26.774 17.628 1.00 0.00 O ATOM 15 CB ALA A 2 18.948 26.483 14.801 1.00 0.00 C ATOM 0 H ALA A 2 21.272 25.431 14.143 1.00 0.00 H new ATOM 0 HA ALA A 2 20.424 27.964 15.362 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.221 26.799 15.549 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.723 26.966 13.850 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.897 25.401 14.679 1.00 0.00 H new ATOM 21 N ARG A 3 21.553 25.335 16.758 1.00 0.00 N ATOM 22 CA ARG A 3 21.934 24.817 18.056 1.00 0.00 C ATOM 23 C ARG A 3 23.281 25.410 18.453 1.00 0.00 C ATOM 24 O ARG A 3 23.471 25.666 19.634 1.00 0.00 O ATOM 25 CB ARG A 3 21.982 23.292 18.019 1.00 0.00 C ATOM 26 CG ARG A 3 22.202 22.568 19.342 1.00 0.00 C ATOM 27 CD ARG A 3 22.396 21.066 19.127 1.00 0.00 C ATOM 28 NE ARG A 3 22.819 20.533 20.416 1.00 0.00 N ATOM 29 CZ ARG A 3 23.148 19.263 20.718 1.00 0.00 C ATOM 30 NH1 ARG A 3 23.436 18.886 21.968 1.00 0.00 N ATOM 31 NH2 ARG A 3 23.148 18.287 19.798 1.00 0.00 N ATOM 0 H ARG A 3 21.995 24.866 15.967 1.00 0.00 H new ATOM 0 HA ARG A 3 21.195 25.103 18.804 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.045 22.935 17.591 1.00 0.00 H new ATOM 0 HB3 ARG A 3 22.778 22.996 17.336 1.00 0.00 H new ATOM 0 HG2 ARG A 3 23.076 22.982 19.845 1.00 0.00 H new ATOM 0 HG3 ARG A 3 21.348 22.737 19.998 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.471 20.596 18.794 1.00 0.00 H new ATOM 0 HD3 ARG A 3 23.146 20.874 18.359 1.00 0.00 H new ATOM 0 HE ARG A 3 22.872 21.204 21.182 1.00 0.00 H new ATOM 0 HH11 ARG A 3 23.410 19.569 22.725 1.00 0.00 H new ATOM 0 HH12 ARG A 3 23.682 17.916 22.164 1.00 0.00 H new ATOM 0 HH21 ARG A 3 22.893 18.496 18.833 1.00 0.00 H new ATOM 0 HH22 ARG A 3 23.403 17.336 20.064 1.00 0.00 H new ATOM 132 N PRO A 9 25.720 21.655 9.662 1.00 0.00 N ATOM 133 CA PRO A 9 24.291 21.715 9.912 1.00 0.00 C ATOM 134 C PRO A 9 23.815 22.329 11.213 1.00 0.00 C ATOM 135 O PRO A 9 22.612 22.610 11.228 1.00 0.00 O ATOM 136 CB PRO A 9 23.799 20.276 9.766 1.00 0.00 C ATOM 137 CG PRO A 9 24.968 19.439 10.292 1.00 0.00 C ATOM 138 CD PRO A 9 26.176 20.339 10.083 1.00 0.00 C ATOM 0 HA PRO A 9 23.868 22.418 9.194 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.891 20.103 10.343 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.568 20.035 8.728 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.836 19.183 11.343 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.067 18.501 9.745 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.751 20.417 11.006 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.838 19.911 9.330 1.00 0.00 H new ATOM 146 N GLU A 10 24.648 22.565 12.226 1.00 0.00 N ATOM 147 CA GLU A 10 24.122 22.815 13.556 1.00 0.00 C ATOM 148 C GLU A 10 23.556 24.203 13.805 1.00 0.00 C ATOM 149 O GLU A 10 23.743 24.797 14.877 1.00 0.00 O ATOM 150 CB GLU A 10 25.116 22.327 14.604 1.00 0.00 C ATOM 151 CG GLU A 10 25.229 20.813 14.483 1.00 0.00 C ATOM 152 CD GLU A 10 26.089 20.212 15.581 1.00 0.00 C ATOM 153 OE1 GLU A 10 27.326 20.063 15.438 1.00 0.00 O ATOM 154 OE2 GLU A 10 25.622 20.013 16.723 1.00 0.00 O ATOM 0 H GLU A 10 25.665 22.587 12.150 1.00 0.00 H new ATOM 0 HA GLU A 10 23.214 22.219 13.648 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.089 22.794 14.452 1.00 0.00 H new ATOM 0 HB3 GLU A 10 24.782 22.605 15.604 1.00 0.00 H new ATOM 0 HG2 GLU A 10 24.233 20.372 14.522 1.00 0.00 H new ATOM 0 HG3 GLU A 10 25.653 20.559 13.512 1.00 0.00 H new