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+ -142:sc= -0.04 (180deg=-0.293) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.968 24.996 12.917 1.00 0.00 N ATOM 2 CA ALA A 1 23.887 26.451 12.989 1.00 0.00 C ATOM 3 C ALA A 1 22.662 26.888 13.778 1.00 0.00 C ATOM 4 O ALA A 1 22.684 27.896 14.475 1.00 0.00 O ATOM 5 CB ALA A 1 23.920 27.077 11.597 1.00 0.00 C ATOM 0 H3 ALA A 1 24.962 24.699 12.994 1.00 0.00 H new ATOM 0 HA ALA A 1 24.766 26.813 13.523 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.858 28.162 11.684 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.850 26.806 11.098 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.075 26.711 11.013 1.00 0.00 H new ATOM 11 N ALA A 2 21.584 26.098 13.689 1.00 0.00 N ATOM 12 CA ALA A 2 20.412 26.311 14.506 1.00 0.00 C ATOM 13 C ALA A 2 20.619 26.119 16.008 1.00 0.00 C ATOM 14 O ALA A 2 19.705 26.495 16.750 1.00 0.00 O ATOM 15 CB ALA A 2 19.262 25.469 13.979 1.00 0.00 C ATOM 0 H ALA A 2 21.513 25.305 13.052 1.00 0.00 H new ATOM 0 HA ALA A 2 20.169 27.370 14.416 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.379 25.631 14.597 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.043 25.756 12.950 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.538 24.415 14.011 1.00 0.00 H new ATOM 21 N ARG A 3 21.699 25.513 16.497 1.00 0.00 N ATOM 22 CA ARG A 3 21.983 25.123 17.855 1.00 0.00 C ATOM 23 C ARG A 3 23.354 25.474 18.408 1.00 0.00 C ATOM 24 O ARG A 3 23.511 25.774 19.591 1.00 0.00 O ATOM 25 CB ARG A 3 21.466 23.709 18.114 1.00 0.00 C ATOM 26 CG ARG A 3 21.879 22.659 17.086 1.00 0.00 C ATOM 27 CD ARG A 3 21.305 21.261 17.314 1.00 0.00 C ATOM 28 NE ARG A 3 21.652 20.320 16.252 1.00 0.00 N ATOM 29 CZ ARG A 3 22.762 19.584 16.146 1.00 0.00 C ATOM 30 NH1 ARG A 3 22.964 18.849 15.041 1.00 0.00 N ATOM 31 NH2 ARG A 3 23.696 19.478 17.106 1.00 0.00 N ATOM 0 H ARG A 3 22.470 25.262 15.878 1.00 0.00 H new ATOM 0 HA ARG A 3 21.407 25.789 18.497 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.814 23.388 19.096 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.377 23.741 18.157 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.574 23.002 16.098 1.00 0.00 H new ATOM 0 HG3 ARG A 3 22.967 22.590 17.078 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.669 20.876 18.266 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.220 21.328 17.392 1.00 0.00 H new ATOM 0 HE ARG A 3 20.967 20.212 15.504 1.00 0.00 H new ATOM 0 HH11 ARG A 3 22.273 18.855 14.291 1.00 0.00 H new ATOM 0 HH12 ARG A 3 23.809 18.284 14.952 1.00 0.00 H new ATOM 0 HH21 ARG A 3 23.581 19.980 17.987 1.00 0.00 H new ATOM 0 HH22 ARG A 3 24.520 18.896 16.954 1.00 0.00 H new ATOM 132 N PRO A 9 25.265 21.837 9.525 1.00 0.00 N ATOM 133 CA PRO A 9 23.899 21.771 10.001 1.00 0.00 C ATOM 134 C PRO A 9 23.718 22.190 11.459 1.00 0.00 C ATOM 135 O PRO A 9 22.575 22.375 11.871 1.00 0.00 O ATOM 136 CB PRO A 9 23.432 20.325 9.858 1.00 0.00 C ATOM 137 CG PRO A 9 24.710 19.525 9.636 1.00 0.00 C ATOM 138 CD PRO A 9 25.767 20.529 9.181 1.00 0.00 C ATOM 0 HA PRO A 9 23.318 22.474 9.405 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.905 19.989 10.751 1.00 0.00 H new ATOM 0 HB3 PRO A 9 22.744 20.212 9.020 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.019 19.023 10.553 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.559 18.751 8.884 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.721 20.338 9.673 1.00 0.00 H new ATOM 0 HD3 PRO A 9 25.940 20.450 8.108 1.00 0.00 H new ATOM 146 N GLU A 10 24.755 22.451 12.260 1.00 0.00 N ATOM 147 CA GLU A 10 24.615 22.751 13.664 1.00 0.00 C ATOM 148 C GLU A 10 24.170 24.172 13.938 1.00 0.00 C ATOM 149 O GLU A 10 23.869 24.505 15.094 1.00 0.00 O ATOM 150 CB GLU A 10 25.840 22.295 14.468 1.00 0.00 C ATOM 151 CG GLU A 10 26.121 20.810 14.373 1.00 0.00 C ATOM 152 CD GLU A 10 27.234 20.415 15.344 1.00 0.00 C ATOM 153 OE1 GLU A 10 28.428 20.509 14.971 1.00 0.00 O ATOM 154 OE2 GLU A 10 26.942 20.061 16.505 1.00 0.00 O ATOM 0 H GLU A 10 25.722 22.457 11.935 1.00 0.00 H new ATOM 0 HA GLU A 10 23.784 22.152 14.035 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.715 22.843 14.119 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.694 22.561 15.515 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.216 20.247 14.599 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.410 20.553 13.354 1.00 0.00 H new