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+ -128:sc= 0 (180deg=-0.633) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.933 24.707 13.059 1.00 0.00 N ATOM 2 CA ALA A 1 23.822 26.148 13.074 1.00 0.00 C ATOM 3 C ALA A 1 22.632 26.757 13.807 1.00 0.00 C ATOM 4 O ALA A 1 22.872 27.847 14.323 1.00 0.00 O ATOM 5 CB ALA A 1 23.989 26.584 11.620 1.00 0.00 C ATOM 0 H1 ALA A 1 24.881 24.428 13.383 1.00 0.00 H new ATOM 0 HA ALA A 1 24.606 26.560 13.709 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.916 27.670 11.555 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.964 26.263 11.254 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.206 26.131 11.012 1.00 0.00 H new ATOM 11 N ALA A 2 21.503 26.077 13.978 1.00 0.00 N ATOM 12 CA ALA A 2 20.429 26.475 14.862 1.00 0.00 C ATOM 13 C ALA A 2 20.689 26.349 16.354 1.00 0.00 C ATOM 14 O ALA A 2 19.864 26.856 17.118 1.00 0.00 O ATOM 15 CB ALA A 2 19.144 25.755 14.458 1.00 0.00 C ATOM 0 H ALA A 2 21.310 25.205 13.485 1.00 0.00 H new ATOM 0 HA ALA A 2 20.335 27.552 14.724 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.334 26.054 15.124 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.886 26.018 13.432 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.293 24.678 14.529 1.00 0.00 H new ATOM 21 N ARG A 3 21.810 25.741 16.733 1.00 0.00 N ATOM 22 CA ARG A 3 22.186 25.600 18.119 1.00 0.00 C ATOM 23 C ARG A 3 23.617 25.946 18.519 1.00 0.00 C ATOM 24 O ARG A 3 23.913 26.031 19.713 1.00 0.00 O ATOM 25 CB ARG A 3 21.729 24.232 18.632 1.00 0.00 C ATOM 26 CG ARG A 3 22.294 23.012 17.918 1.00 0.00 C ATOM 27 CD ARG A 3 21.998 21.701 18.640 1.00 0.00 C ATOM 28 NE ARG A 3 22.191 20.564 17.732 1.00 0.00 N ATOM 29 CZ ARG A 3 23.393 20.077 17.420 1.00 0.00 C ATOM 30 NH1 ARG A 3 23.574 19.153 16.467 1.00 0.00 N ATOM 31 NH2 ARG A 3 24.504 20.372 18.125 1.00 0.00 N ATOM 0 H ARG A 3 22.479 25.334 16.079 1.00 0.00 H new ATOM 0 HA ARG A 3 21.653 26.401 18.630 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.990 24.160 19.688 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.642 24.190 18.569 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.881 22.965 16.910 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.373 23.127 17.815 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.653 21.599 19.506 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.974 21.707 19.014 1.00 0.00 H new ATOM 0 HE ARG A 3 21.367 20.126 17.320 1.00 0.00 H new ATOM 0 HH11 ARG A 3 22.774 18.794 15.947 1.00 0.00 H new ATOM 0 HH12 ARG A 3 24.512 18.809 16.262 1.00 0.00 H new ATOM 0 HH21 ARG A 3 24.446 20.991 18.934 1.00 0.00 H new ATOM 0 HH22 ARG A 3 25.403 19.976 17.850 1.00 0.00 H new ATOM 132 N PRO A 9 25.995 21.634 10.004 1.00 0.00 N ATOM 133 CA PRO A 9 24.588 21.332 10.186 1.00 0.00 C ATOM 134 C PRO A 9 23.976 21.743 11.516 1.00 0.00 C ATOM 135 O PRO A 9 22.780 21.598 11.738 1.00 0.00 O ATOM 136 CB PRO A 9 24.484 19.840 9.864 1.00 0.00 C ATOM 137 CG PRO A 9 25.762 19.288 10.505 1.00 0.00 C ATOM 138 CD PRO A 9 26.719 20.382 10.054 1.00 0.00 C ATOM 0 HA PRO A 9 23.974 21.943 9.524 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.587 19.392 10.291 1.00 0.00 H new ATOM 0 HB3 PRO A 9 24.453 19.655 8.790 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.692 19.206 11.590 1.00 0.00 H new ATOM 0 HG3 PRO A 9 26.035 18.303 10.128 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.560 20.458 10.744 1.00 0.00 H new ATOM 0 HD3 PRO A 9 27.132 20.144 9.074 1.00 0.00 H new ATOM 146 N GLU A 10 24.798 22.282 12.414 1.00 0.00 N ATOM 147 CA GLU A 10 24.398 22.498 13.796 1.00 0.00 C ATOM 148 C GLU A 10 24.010 23.928 14.133 1.00 0.00 C ATOM 149 O GLU A 10 23.754 24.317 15.279 1.00 0.00 O ATOM 150 CB GLU A 10 25.634 22.141 14.620 1.00 0.00 C ATOM 151 CG GLU A 10 26.243 20.748 14.494 1.00 0.00 C ATOM 152 CD GLU A 10 27.153 20.429 15.668 1.00 0.00 C ATOM 153 OE1 GLU A 10 26.708 19.728 16.611 1.00 0.00 O ATOM 154 OE2 GLU A 10 28.349 20.766 15.558 1.00 0.00 O ATOM 0 H GLU A 10 25.751 22.578 12.203 1.00 0.00 H new ATOM 0 HA GLU A 10 23.510 21.899 13.998 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.413 22.862 14.370 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.383 22.294 15.669 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.447 20.006 14.437 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.809 20.680 13.565 1.00 0.00 H new