USER MOD reduce.3.24.130724 H: found=0, std=0, add=36, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.793 25.338 12.786 1.00 0.00 N ATOM 2 CA ALA A 1 23.436 26.720 13.003 1.00 0.00 C ATOM 3 C ALA A 1 22.272 27.021 13.940 1.00 0.00 C ATOM 4 O ALA A 1 22.306 28.026 14.655 1.00 0.00 O ATOM 5 CB ALA A 1 23.411 27.572 11.737 1.00 0.00 C ATOM 0 H1 ALA A 1 24.598 25.286 12.129 1.00 0.00 H new ATOM 0 HA ALA A 1 24.294 27.045 13.591 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.134 28.595 11.992 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.399 27.568 11.276 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.683 27.162 11.037 1.00 0.00 H new ATOM 11 N ALA A 2 21.348 26.064 13.974 1.00 0.00 N ATOM 12 CA ALA A 2 20.244 26.178 14.900 1.00 0.00 C ATOM 13 C ALA A 2 20.638 26.195 16.367 1.00 0.00 C ATOM 14 O ALA A 2 19.912 26.758 17.196 1.00 0.00 O ATOM 15 CB ALA A 2 19.229 25.062 14.664 1.00 0.00 C ATOM 0 H ALA A 2 21.346 25.229 13.388 1.00 0.00 H new ATOM 0 HA ALA A 2 19.806 27.154 14.692 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.405 25.164 15.370 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.845 25.129 13.646 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.712 24.095 14.807 1.00 0.00 H new ATOM 21 N ARG A 3 21.751 25.612 16.809 1.00 0.00 N ATOM 22 CA ARG A 3 22.139 25.257 18.160 1.00 0.00 C ATOM 23 C ARG A 3 23.535 25.625 18.652 1.00 0.00 C ATOM 24 O ARG A 3 23.660 26.017 19.802 1.00 0.00 O ATOM 25 CB ARG A 3 21.655 23.856 18.494 1.00 0.00 C ATOM 26 CG ARG A 3 22.150 22.732 17.578 1.00 0.00 C ATOM 27 CD ARG A 3 21.704 21.369 18.088 1.00 0.00 C ATOM 28 NE ARG A 3 22.290 20.294 17.280 1.00 0.00 N ATOM 29 CZ ARG A 3 21.784 19.079 17.042 1.00 0.00 C ATOM 30 NH1 ARG A 3 22.527 18.252 16.295 1.00 0.00 N ATOM 31 NH2 ARG A 3 20.534 18.705 17.368 1.00 0.00 N ATOM 0 H ARG A 3 22.482 25.350 16.147 1.00 0.00 H new ATOM 0 HA ARG A 3 21.604 25.965 18.793 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.957 23.624 19.515 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.565 23.857 18.477 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.769 22.888 16.569 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.238 22.762 17.517 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.001 21.250 19.130 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.617 21.302 18.057 1.00 0.00 H new ATOM 0 HE ARG A 3 23.191 20.497 16.848 1.00 0.00 H new ATOM 0 HH11 ARG A 3 23.431 18.561 15.938 1.00 0.00 H new ATOM 0 HH12 ARG A 3 22.189 17.313 16.083 1.00 0.00 H new ATOM 0 HH21 ARG A 3 19.907 19.366 17.827 1.00 0.00 H new ATOM 0 HH22 ARG A 3 20.213 17.760 17.157 1.00 0.00 H new ATOM 132 N PRO A 9 25.637 21.622 9.810 1.00 0.00 N ATOM 133 CA PRO A 9 24.206 21.536 10.041 1.00 0.00 C ATOM 134 C PRO A 9 23.699 22.026 11.386 1.00 0.00 C ATOM 135 O PRO A 9 22.572 21.820 11.845 1.00 0.00 O ATOM 136 CB PRO A 9 23.738 20.111 9.754 1.00 0.00 C ATOM 137 CG PRO A 9 25.021 19.353 10.083 1.00 0.00 C ATOM 138 CD PRO A 9 26.189 20.280 9.773 1.00 0.00 C ATOM 0 HA PRO A 9 23.760 22.248 9.346 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.901 19.810 10.384 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.424 19.974 8.719 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.034 19.057 11.132 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.089 18.439 9.493 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.988 20.164 10.505 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.618 20.058 8.796 1.00 0.00 H new ATOM 146 N GLU A 10 24.545 22.731 12.134 1.00 0.00 N ATOM 147 CA GLU A 10 24.432 23.025 13.543 1.00 0.00 C ATOM 148 C GLU A 10 24.024 24.481 13.784 1.00 0.00 C ATOM 149 O GLU A 10 23.914 24.824 14.954 1.00 0.00 O ATOM 150 CB GLU A 10 25.631 22.537 14.349 1.00 0.00 C ATOM 151 CG GLU A 10 25.933 21.056 14.146 1.00 0.00 C ATOM 152 CD GLU A 10 24.877 20.137 14.754 1.00 0.00 C ATOM 153 OE1 GLU A 10 24.018 19.613 14.018 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.858 19.927 15.981 1.00 0.00 O ATOM 0 H GLU A 10 25.389 23.138 11.731 1.00 0.00 H new ATOM 0 HA GLU A 10 23.607 22.436 13.943 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.508 23.121 14.071 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.448 22.721 15.408 1.00 0.00 H new ATOM 0 HG2 GLU A 10 26.012 20.851 13.078 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.903 20.826 14.587 1.00 0.00 H new