USER MOD reduce.3.24.130724 H: found=0, std=0, add=37, 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 Single : A 1 ALA N :NH3+ -114:sc= -0.105 (180deg=-1.48!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.437 24.822 12.646 1.00 0.00 N ATOM 2 CA ALA A 1 23.521 26.252 12.838 1.00 0.00 C ATOM 3 C ALA A 1 22.543 26.858 13.833 1.00 0.00 C ATOM 4 O ALA A 1 22.718 28.010 14.242 1.00 0.00 O ATOM 5 CB ALA A 1 23.534 26.988 11.500 1.00 0.00 C ATOM 0 H1 ALA A 1 24.308 24.373 12.994 1.00 0.00 H new ATOM 0 H3 ALA A 1 23.321 24.614 11.634 1.00 0.00 H new ATOM 0 HA ALA A 1 24.482 26.403 13.330 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.598 28.062 11.676 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.395 26.664 10.915 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.619 26.764 10.953 1.00 0.00 H new ATOM 11 N ALA A 2 21.459 26.115 14.065 1.00 0.00 N ATOM 12 CA ALA A 2 20.462 26.497 15.034 1.00 0.00 C ATOM 13 C ALA A 2 20.925 26.596 16.481 1.00 0.00 C ATOM 14 O ALA A 2 20.504 27.535 17.163 1.00 0.00 O ATOM 15 CB ALA A 2 19.192 25.658 14.874 1.00 0.00 C ATOM 0 H ALA A 2 21.259 25.238 13.583 1.00 0.00 H new ATOM 0 HA ALA A 2 20.232 27.535 14.793 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.456 25.966 15.617 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.782 25.805 13.875 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.432 24.604 15.016 1.00 0.00 H new ATOM 21 N ARG A 3 21.850 25.717 16.860 1.00 0.00 N ATOM 22 CA ARG A 3 22.099 25.409 18.259 1.00 0.00 C ATOM 23 C ARG A 3 23.567 25.618 18.595 1.00 0.00 C ATOM 24 O ARG A 3 23.937 25.476 19.751 1.00 0.00 O ATOM 25 CB ARG A 3 21.434 24.071 18.577 1.00 0.00 C ATOM 26 CG ARG A 3 22.189 22.914 17.946 1.00 0.00 C ATOM 27 CD ARG A 3 21.556 21.566 18.300 1.00 0.00 C ATOM 28 NE ARG A 3 22.436 20.501 17.826 1.00 0.00 N ATOM 29 CZ ARG A 3 22.581 19.270 18.342 1.00 0.00 C ATOM 30 NH1 ARG A 3 23.592 18.523 17.871 1.00 0.00 N ATOM 31 NH2 ARG A 3 21.780 18.761 19.277 1.00 0.00 N ATOM 0 H ARG A 3 22.443 25.203 16.208 1.00 0.00 H new ATOM 0 HA ARG A 3 21.628 26.100 18.958 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.389 23.933 19.657 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.406 24.078 18.214 1.00 0.00 H new ATOM 0 HG2 ARG A 3 22.204 23.036 16.863 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.226 22.929 18.282 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.412 21.487 19.378 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.572 21.477 17.840 1.00 0.00 H new ATOM 0 HE ARG A 3 23.006 20.717 17.009 1.00 0.00 H new ATOM 0 HH11 ARG A 3 24.210 18.897 17.151 1.00 0.00 H new ATOM 0 HH12 ARG A 3 23.742 17.581 18.233 1.00 0.00 H new ATOM 0 HH21 ARG A 3 21.004 19.315 19.640 1.00 0.00 H new ATOM 0 HH22 ARG A 3 21.942 17.818 19.629 1.00 0.00 H new ATOM 132 N PRO A 9 25.701 21.656 9.312 1.00 0.00 N ATOM 133 CA PRO A 9 24.322 21.445 9.685 1.00 0.00 C ATOM 134 C PRO A 9 23.842 22.004 11.018 1.00 0.00 C ATOM 135 O PRO A 9 22.624 22.060 11.163 1.00 0.00 O ATOM 136 CB PRO A 9 24.092 19.937 9.567 1.00 0.00 C ATOM 137 CG PRO A 9 25.178 19.468 8.608 1.00 0.00 C ATOM 138 CD PRO A 9 26.330 20.383 9.023 1.00 0.00 C ATOM 0 HA PRO A 9 23.708 22.038 9.008 1.00 0.00 H new ATOM 0 HB2 PRO A 9 24.176 19.444 10.536 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.097 19.715 9.181 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.419 18.413 8.738 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.896 19.604 7.564 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.852 19.992 9.896 1.00 0.00 H new ATOM 0 HD3 PRO A 9 27.068 20.477 8.226 1.00 0.00 H new ATOM 146 N GLU A 10 24.637 22.562 11.924 1.00 0.00 N ATOM 147 CA GLU A 10 24.322 22.639 13.335 1.00 0.00 C ATOM 148 C GLU A 10 23.756 24.014 13.667 1.00 0.00 C ATOM 149 O GLU A 10 23.657 24.367 14.836 1.00 0.00 O ATOM 150 CB GLU A 10 25.577 22.341 14.151 1.00 0.00 C ATOM 151 CG GLU A 10 25.796 20.832 14.172 1.00 0.00 C ATOM 152 CD GLU A 10 24.936 20.196 15.240 1.00 0.00 C ATOM 153 OE1 GLU A 10 25.483 19.696 16.249 1.00 0.00 O ATOM 154 OE2 GLU A 10 23.743 19.883 15.030 1.00 0.00 O ATOM 0 H GLU A 10 25.536 22.981 11.687 1.00 0.00 H new ATOM 0 HA GLU A 10 23.564 21.897 13.587 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.440 22.843 13.714 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.467 22.722 15.166 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.552 20.408 13.198 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.847 20.612 14.362 1.00 0.00 H new