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+ -137:sc= -0.0467 (180deg=-0.504) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.059 24.776 12.996 1.00 0.00 N ATOM 2 CA ALA A 1 24.155 26.195 13.278 1.00 0.00 C ATOM 3 C ALA A 1 22.880 26.771 13.887 1.00 0.00 C ATOM 4 O ALA A 1 22.956 27.807 14.535 1.00 0.00 O ATOM 5 CB ALA A 1 24.496 26.802 11.919 1.00 0.00 C ATOM 0 H3 ALA A 1 24.938 24.304 13.289 1.00 0.00 H new ATOM 0 HA ALA A 1 24.905 26.420 14.036 1.00 0.00 H new ATOM 0 HB1 ALA A 1 24.593 27.883 12.017 1.00 0.00 H new ATOM 0 HB2 ALA A 1 25.437 26.385 11.560 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.702 26.572 11.208 1.00 0.00 H new ATOM 11 N ALA A 2 21.799 25.994 13.840 1.00 0.00 N ATOM 12 CA ALA A 2 20.577 26.380 14.520 1.00 0.00 C ATOM 13 C ALA A 2 20.773 26.312 16.033 1.00 0.00 C ATOM 14 O ALA A 2 20.120 27.025 16.790 1.00 0.00 O ATOM 15 CB ALA A 2 19.405 25.502 14.083 1.00 0.00 C ATOM 0 H ALA A 2 21.750 25.105 13.343 1.00 0.00 H new ATOM 0 HA ALA A 2 20.340 27.408 14.246 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.502 25.813 14.608 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.254 25.605 13.008 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.622 24.461 14.320 1.00 0.00 H new ATOM 21 N ARG A 3 21.739 25.543 16.537 1.00 0.00 N ATOM 22 CA ARG A 3 22.137 25.445 17.926 1.00 0.00 C ATOM 23 C ARG A 3 23.608 25.656 18.267 1.00 0.00 C ATOM 24 O ARG A 3 23.997 25.251 19.360 1.00 0.00 O ATOM 25 CB ARG A 3 21.601 24.143 18.503 1.00 0.00 C ATOM 26 CG ARG A 3 22.121 22.917 17.755 1.00 0.00 C ATOM 27 CD ARG A 3 21.934 21.637 18.562 1.00 0.00 C ATOM 28 NE ARG A 3 22.557 20.459 17.944 1.00 0.00 N ATOM 29 CZ ARG A 3 23.846 20.273 17.653 1.00 0.00 C ATOM 30 NH1 ARG A 3 24.199 19.357 16.740 1.00 0.00 N ATOM 31 NH2 ARG A 3 24.801 20.992 18.269 1.00 0.00 N ATOM 0 H ARG A 3 22.297 24.934 15.938 1.00 0.00 H new ATOM 0 HA ARG A 3 21.685 26.315 18.403 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.883 24.071 19.553 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.512 24.153 18.465 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.600 22.825 16.802 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.179 23.052 17.528 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.354 21.780 19.558 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.868 21.450 18.689 1.00 0.00 H new ATOM 0 HE ARG A 3 21.929 19.691 17.709 1.00 0.00 H new ATOM 0 HH11 ARG A 3 23.483 18.804 16.269 1.00 0.00 H new ATOM 0 HH12 ARG A 3 25.184 19.213 16.516 1.00 0.00 H new ATOM 0 HH21 ARG A 3 24.544 21.689 18.968 1.00 0.00 H new ATOM 0 HH22 ARG A 3 25.783 20.840 18.038 1.00 0.00 H new ATOM 132 N PRO A 9 25.530 22.049 9.650 1.00 0.00 N ATOM 133 CA PRO A 9 24.460 21.231 10.192 1.00 0.00 C ATOM 134 C PRO A 9 24.080 21.342 11.659 1.00 0.00 C ATOM 135 O PRO A 9 23.135 20.697 12.109 1.00 0.00 O ATOM 136 CB PRO A 9 24.781 19.788 9.804 1.00 0.00 C ATOM 137 CG PRO A 9 25.752 19.905 8.632 1.00 0.00 C ATOM 138 CD PRO A 9 26.490 21.185 8.993 1.00 0.00 C ATOM 0 HA PRO A 9 23.549 21.633 9.750 1.00 0.00 H new ATOM 0 HB2 PRO A 9 25.229 19.245 10.636 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.880 19.246 9.518 1.00 0.00 H new ATOM 0 HG2 PRO A 9 26.422 19.048 8.564 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.236 19.982 7.675 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.333 20.973 9.650 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.894 21.663 8.101 1.00 0.00 H new ATOM 146 N GLU A 10 24.766 22.235 12.376 1.00 0.00 N ATOM 147 CA GLU A 10 24.581 22.487 13.787 1.00 0.00 C ATOM 148 C GLU A 10 24.117 23.918 14.019 1.00 0.00 C ATOM 149 O GLU A 10 23.848 24.247 15.166 1.00 0.00 O ATOM 150 CB GLU A 10 25.842 22.320 14.630 1.00 0.00 C ATOM 151 CG GLU A 10 26.498 20.949 14.515 1.00 0.00 C ATOM 152 CD GLU A 10 27.457 20.581 15.646 1.00 0.00 C ATOM 153 OE1 GLU A 10 28.679 20.732 15.419 1.00 0.00 O ATOM 154 OE2 GLU A 10 26.972 20.035 16.662 1.00 0.00 O ATOM 0 H GLU A 10 25.492 22.820 11.963 1.00 0.00 H new ATOM 0 HA GLU A 10 23.845 21.744 14.094 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.565 23.081 14.336 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.593 22.504 15.675 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.714 20.193 14.467 1.00 0.00 H new ATOM 0 HG3 GLU A 10 27.042 20.904 13.572 1.00 0.00 H new