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+ -134:sc= -0.0524 (180deg=-0.194) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.684 24.982 12.951 1.00 0.00 N ATOM 2 CA ALA A 1 23.654 26.409 13.135 1.00 0.00 C ATOM 3 C ALA A 1 22.537 26.983 13.992 1.00 0.00 C ATOM 4 O ALA A 1 22.476 28.156 14.330 1.00 0.00 O ATOM 5 CB ALA A 1 23.551 27.066 11.763 1.00 0.00 C ATOM 0 H1 ALA A 1 24.654 24.634 13.092 1.00 0.00 H new ATOM 0 H3 ALA A 1 23.370 24.750 11.987 1.00 0.00 H new ATOM 0 HA ALA A 1 24.573 26.624 13.681 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.527 28.150 11.879 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.414 26.785 11.159 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.638 26.734 11.268 1.00 0.00 H new ATOM 11 N ALA A 2 21.498 26.174 14.223 1.00 0.00 N ATOM 12 CA ALA A 2 20.316 26.543 14.986 1.00 0.00 C ATOM 13 C ALA A 2 20.492 26.394 16.489 1.00 0.00 C ATOM 14 O ALA A 2 19.826 27.071 17.277 1.00 0.00 O ATOM 15 CB ALA A 2 19.183 25.768 14.330 1.00 0.00 C ATOM 0 H ALA A 2 21.462 25.217 13.871 1.00 0.00 H new ATOM 0 HA ALA A 2 20.089 27.608 14.946 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.247 25.987 14.844 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.100 26.062 13.284 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.390 24.700 14.392 1.00 0.00 H new ATOM 21 N ARG A 3 21.516 25.657 16.923 1.00 0.00 N ATOM 22 CA ARG A 3 21.960 25.447 18.282 1.00 0.00 C ATOM 23 C ARG A 3 23.419 25.813 18.521 1.00 0.00 C ATOM 24 O ARG A 3 23.798 25.982 19.682 1.00 0.00 O ATOM 25 CB ARG A 3 21.645 24.012 18.695 1.00 0.00 C ATOM 26 CG ARG A 3 22.210 22.865 17.841 1.00 0.00 C ATOM 27 CD ARG A 3 21.916 21.477 18.414 1.00 0.00 C ATOM 28 NE ARG A 3 22.413 20.414 17.540 1.00 0.00 N ATOM 29 CZ ARG A 3 21.910 19.183 17.334 1.00 0.00 C ATOM 30 NH1 ARG A 3 22.530 18.482 16.374 1.00 0.00 N ATOM 31 NH2 ARG A 3 20.823 18.657 17.920 1.00 0.00 N ATOM 0 H ARG A 3 22.103 25.149 16.262 1.00 0.00 H new ATOM 0 HA ARG A 3 21.407 26.137 18.920 1.00 0.00 H new ATOM 0 HB2 ARG A 3 22.003 23.874 19.715 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.561 23.904 18.720 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.793 22.931 16.836 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.289 22.990 17.747 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.377 21.384 19.398 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.841 21.361 18.553 1.00 0.00 H new ATOM 0 HE ARG A 3 23.258 20.637 17.014 1.00 0.00 H new ATOM 0 HH11 ARG A 3 23.315 18.893 15.869 1.00 0.00 H new ATOM 0 HH12 ARG A 3 22.217 17.538 16.149 1.00 0.00 H new ATOM 0 HH21 ARG A 3 20.292 19.206 18.596 1.00 0.00 H new ATOM 0 HH22 ARG A 3 20.528 17.708 17.689 1.00 0.00 H new ATOM 132 N PRO A 9 25.789 21.596 9.811 1.00 0.00 N ATOM 133 CA PRO A 9 24.385 21.377 10.099 1.00 0.00 C ATOM 134 C PRO A 9 23.853 22.079 11.336 1.00 0.00 C ATOM 135 O PRO A 9 22.668 22.410 11.392 1.00 0.00 O ATOM 136 CB PRO A 9 24.357 19.868 10.362 1.00 0.00 C ATOM 137 CG PRO A 9 25.502 19.237 9.576 1.00 0.00 C ATOM 138 CD PRO A 9 26.540 20.358 9.732 1.00 0.00 C ATOM 0 HA PRO A 9 23.767 21.760 9.287 1.00 0.00 H new ATOM 0 HB2 PRO A 9 24.466 19.664 11.427 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.402 19.444 10.053 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.835 18.291 10.002 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.243 19.044 8.535 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.142 20.210 10.629 1.00 0.00 H new ATOM 0 HD3 PRO A 9 27.227 20.373 8.886 1.00 0.00 H new ATOM 146 N GLU A 10 24.712 22.354 12.312 1.00 0.00 N ATOM 147 CA GLU A 10 24.369 22.720 13.668 1.00 0.00 C ATOM 148 C GLU A 10 23.790 24.096 13.952 1.00 0.00 C ATOM 149 O GLU A 10 23.505 24.441 15.093 1.00 0.00 O ATOM 150 CB GLU A 10 25.694 22.555 14.404 1.00 0.00 C ATOM 151 CG GLU A 10 26.146 21.102 14.331 1.00 0.00 C ATOM 152 CD GLU A 10 25.216 20.143 15.061 1.00 0.00 C ATOM 153 OE1 GLU A 10 24.513 19.342 14.403 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.990 20.372 16.269 1.00 0.00 O ATOM 0 H GLU A 10 25.721 22.324 12.162 1.00 0.00 H new ATOM 0 HA GLU A 10 23.533 22.093 13.977 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.450 23.203 13.961 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.583 22.859 15.445 1.00 0.00 H new ATOM 0 HG2 GLU A 10 26.216 20.803 13.285 1.00 0.00 H new ATOM 0 HG3 GLU A 10 27.147 21.019 14.754 1.00 0.00 H new