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+ -166:sc= -0.0515 (180deg=-0.0628) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.137 25.028 13.065 1.00 0.00 N ATOM 2 CA ALA A 1 23.929 26.459 13.152 1.00 0.00 C ATOM 3 C ALA A 1 22.561 26.748 13.754 1.00 0.00 C ATOM 4 O ALA A 1 22.369 27.821 14.319 1.00 0.00 O ATOM 5 CB ALA A 1 24.014 27.079 11.759 1.00 0.00 C ATOM 0 H1 ALA A 1 25.142 24.834 12.882 1.00 0.00 H new ATOM 0 HA ALA A 1 24.701 26.892 13.789 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.857 28.155 11.830 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.998 26.883 11.333 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.248 26.642 11.119 1.00 0.00 H new ATOM 11 N ALA A 2 21.563 25.864 13.740 1.00 0.00 N ATOM 12 CA ALA A 2 20.394 26.000 14.580 1.00 0.00 C ATOM 13 C ALA A 2 20.622 26.108 16.087 1.00 0.00 C ATOM 14 O ALA A 2 19.786 26.572 16.851 1.00 0.00 O ATOM 15 CB ALA A 2 19.511 24.809 14.229 1.00 0.00 C ATOM 0 H ALA A 2 21.551 25.037 13.143 1.00 0.00 H new ATOM 0 HA ALA A 2 19.939 26.968 14.370 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.601 24.842 14.828 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.251 24.848 13.171 1.00 0.00 H new ATOM 0 HB3 ALA A 2 20.049 23.884 14.437 1.00 0.00 H new ATOM 21 N ARG A 3 21.755 25.608 16.585 1.00 0.00 N ATOM 22 CA ARG A 3 21.947 25.303 17.988 1.00 0.00 C ATOM 23 C ARG A 3 23.334 25.651 18.507 1.00 0.00 C ATOM 24 O ARG A 3 23.464 26.058 19.660 1.00 0.00 O ATOM 25 CB ARG A 3 21.497 23.896 18.372 1.00 0.00 C ATOM 26 CG ARG A 3 22.138 22.819 17.508 1.00 0.00 C ATOM 27 CD ARG A 3 21.680 21.395 17.809 1.00 0.00 C ATOM 28 NE ARG A 3 22.153 20.454 16.800 1.00 0.00 N ATOM 29 CZ ARG A 3 21.547 20.204 15.631 1.00 0.00 C ATOM 30 NH1 ARG A 3 22.127 19.411 14.721 1.00 0.00 N ATOM 31 NH2 ARG A 3 20.452 20.888 15.256 1.00 0.00 N ATOM 0 H ARG A 3 22.572 25.404 16.009 1.00 0.00 H new ATOM 0 HA ARG A 3 21.270 25.977 18.513 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.744 23.712 19.418 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.413 23.829 18.284 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.926 23.039 16.462 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.220 22.871 17.632 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.048 21.093 18.790 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.591 21.364 17.854 1.00 0.00 H new ATOM 0 HE ARG A 3 23.014 19.945 17.000 1.00 0.00 H new ATOM 0 HH11 ARG A 3 23.037 18.992 14.915 1.00 0.00 H new ATOM 0 HH12 ARG A 3 21.659 19.226 13.834 1.00 0.00 H new ATOM 0 HH21 ARG A 3 20.069 21.611 15.865 1.00 0.00 H new ATOM 0 HH22 ARG A 3 20.004 20.684 14.363 1.00 0.00 H new ATOM 132 N PRO A 9 25.317 21.974 9.683 1.00 0.00 N ATOM 133 CA PRO A 9 23.911 21.988 10.035 1.00 0.00 C ATOM 134 C PRO A 9 23.663 22.343 11.494 1.00 0.00 C ATOM 135 O PRO A 9 22.543 22.662 11.896 1.00 0.00 O ATOM 136 CB PRO A 9 23.396 20.574 9.755 1.00 0.00 C ATOM 137 CG PRO A 9 24.411 19.862 8.876 1.00 0.00 C ATOM 138 CD PRO A 9 25.678 20.659 9.179 1.00 0.00 C ATOM 0 HA PRO A 9 23.397 22.753 9.453 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.254 20.030 10.689 1.00 0.00 H new ATOM 0 HB3 PRO A 9 22.426 20.614 9.259 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.515 18.809 9.138 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.142 19.903 7.821 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.285 20.131 9.914 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.283 20.757 8.277 1.00 0.00 H new ATOM 146 N GLU A 10 24.704 22.416 12.320 1.00 0.00 N ATOM 147 CA GLU A 10 24.636 22.740 13.730 1.00 0.00 C ATOM 148 C GLU A 10 24.095 24.130 14.048 1.00 0.00 C ATOM 149 O GLU A 10 23.728 24.311 15.204 1.00 0.00 O ATOM 150 CB GLU A 10 26.013 22.609 14.385 1.00 0.00 C ATOM 151 CG GLU A 10 26.606 21.213 14.351 1.00 0.00 C ATOM 152 CD GLU A 10 25.914 20.210 15.259 1.00 0.00 C ATOM 153 OE1 GLU A 10 26.362 20.050 16.420 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.859 19.638 14.915 1.00 0.00 O ATOM 0 H GLU A 10 25.658 22.242 12.004 1.00 0.00 H new ATOM 0 HA GLU A 10 23.926 22.018 14.134 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.702 23.293 13.889 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.937 22.931 15.424 1.00 0.00 H new ATOM 0 HG2 GLU A 10 26.570 20.842 13.327 1.00 0.00 H new ATOM 0 HG3 GLU A 10 27.658 21.272 14.631 1.00 0.00 H new