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+ -151:sc= -0.188 (180deg=-0.495) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.673 24.813 12.909 1.00 0.00 N ATOM 2 CA ALA A 1 23.618 26.260 12.917 1.00 0.00 C ATOM 3 C ALA A 1 22.476 26.821 13.760 1.00 0.00 C ATOM 4 O ALA A 1 22.653 27.872 14.377 1.00 0.00 O ATOM 5 CB ALA A 1 23.673 26.819 11.505 1.00 0.00 C ATOM 0 H1 ALA A 1 24.657 24.504 12.773 1.00 0.00 H new ATOM 0 H3 ALA A 1 23.085 24.448 12.133 1.00 0.00 H new ATOM 0 HA ALA A 1 24.515 26.611 13.426 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.630 27.907 11.543 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.602 26.509 11.027 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.826 26.442 10.931 1.00 0.00 H new ATOM 11 N ALA A 2 21.364 26.103 13.877 1.00 0.00 N ATOM 12 CA ALA A 2 20.318 26.507 14.792 1.00 0.00 C ATOM 13 C ALA A 2 20.679 26.507 16.270 1.00 0.00 C ATOM 14 O ALA A 2 19.917 27.045 17.067 1.00 0.00 O ATOM 15 CB ALA A 2 19.046 25.678 14.602 1.00 0.00 C ATOM 0 H ALA A 2 21.170 25.249 13.354 1.00 0.00 H new ATOM 0 HA ALA A 2 20.155 27.549 14.519 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.285 26.012 15.307 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.678 25.805 13.584 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.268 24.626 14.779 1.00 0.00 H new ATOM 21 N ARG A 3 21.744 25.835 16.717 1.00 0.00 N ATOM 22 CA ARG A 3 21.991 25.450 18.089 1.00 0.00 C ATOM 23 C ARG A 3 23.434 25.682 18.504 1.00 0.00 C ATOM 24 O ARG A 3 23.607 25.779 19.720 1.00 0.00 O ATOM 25 CB ARG A 3 21.506 24.022 18.327 1.00 0.00 C ATOM 26 CG ARG A 3 22.251 23.041 17.423 1.00 0.00 C ATOM 27 CD ARG A 3 21.755 21.656 17.824 1.00 0.00 C ATOM 28 NE ARG A 3 22.283 20.660 16.886 1.00 0.00 N ATOM 29 CZ ARG A 3 21.498 20.140 15.938 1.00 0.00 C ATOM 30 NH1 ARG A 3 22.122 19.353 15.041 1.00 0.00 N ATOM 31 NH2 ARG A 3 20.164 20.181 15.840 1.00 0.00 N ATOM 0 H ARG A 3 22.490 25.534 16.090 1.00 0.00 H new ATOM 0 HA ARG A 3 21.410 26.100 18.743 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.659 23.750 19.371 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.435 23.960 18.135 1.00 0.00 H new ATOM 0 HG2 ARG A 3 22.044 23.242 16.372 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.329 23.125 17.558 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.076 21.422 18.839 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.665 21.633 17.821 1.00 0.00 H new ATOM 0 HE ARG A 3 23.256 20.362 16.958 1.00 0.00 H new ATOM 0 HH11 ARG A 3 23.126 19.191 15.116 1.00 0.00 H new ATOM 0 HH12 ARG A 3 21.590 18.919 14.286 1.00 0.00 H new ATOM 0 HH21 ARG A 3 19.615 20.659 16.554 1.00 0.00 H new ATOM 0 HH22 ARG A 3 19.697 19.734 15.051 1.00 0.00 H new ATOM 132 N PRO A 9 25.651 21.665 9.824 1.00 0.00 N ATOM 133 CA PRO A 9 24.216 21.629 10.057 1.00 0.00 C ATOM 134 C PRO A 9 23.824 22.014 11.471 1.00 0.00 C ATOM 135 O PRO A 9 22.611 22.155 11.665 1.00 0.00 O ATOM 136 CB PRO A 9 23.730 20.222 9.685 1.00 0.00 C ATOM 137 CG PRO A 9 24.864 19.549 8.932 1.00 0.00 C ATOM 138 CD PRO A 9 26.067 20.319 9.463 1.00 0.00 C ATOM 0 HA PRO A 9 23.731 22.381 9.434 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.469 19.655 10.578 1.00 0.00 H new ATOM 0 HB3 PRO A 9 22.833 20.274 9.067 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.928 18.483 9.151 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.756 19.647 7.852 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.486 19.810 10.331 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.851 20.358 8.707 1.00 0.00 H new ATOM 146 N GLU A 10 24.726 22.267 12.430 1.00 0.00 N ATOM 147 CA GLU A 10 24.429 22.647 13.799 1.00 0.00 C ATOM 148 C GLU A 10 23.882 24.060 13.990 1.00 0.00 C ATOM 149 O GLU A 10 23.465 24.391 15.096 1.00 0.00 O ATOM 150 CB GLU A 10 25.660 22.383 14.651 1.00 0.00 C ATOM 151 CG GLU A 10 26.242 20.969 14.721 1.00 0.00 C ATOM 152 CD GLU A 10 25.338 20.047 15.528 1.00 0.00 C ATOM 153 OE1 GLU A 10 25.035 20.384 16.695 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.823 19.056 14.970 1.00 0.00 O ATOM 0 H GLU A 10 25.729 22.206 12.253 1.00 0.00 H new ATOM 0 HA GLU A 10 23.596 22.025 14.126 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.451 23.044 14.295 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.423 22.689 15.670 1.00 0.00 H new ATOM 0 HG2 GLU A 10 26.366 20.572 13.713 1.00 0.00 H new ATOM 0 HG3 GLU A 10 27.233 21.001 15.175 1.00 0.00 H new