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= -0.0353 (180deg=-0.333) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.614 24.900 12.500 1.00 0.00 N ATOM 2 CA ALA A 1 23.262 26.257 12.099 1.00 0.00 C ATOM 3 C ALA A 1 22.453 27.045 13.119 1.00 0.00 C ATOM 4 O ALA A 1 22.745 28.214 13.358 1.00 0.00 O ATOM 5 CB ALA A 1 22.516 26.265 10.776 1.00 0.00 C ATOM 0 H1 ALA A 1 24.638 24.759 12.386 1.00 0.00 H new ATOM 0 HA ALA A 1 24.225 26.759 12.008 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.268 27.291 10.505 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.145 25.827 10.001 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.599 25.683 10.872 1.00 0.00 H new ATOM 11 N ALA A 2 21.398 26.449 13.680 1.00 0.00 N ATOM 12 CA ALA A 2 20.589 27.047 14.722 1.00 0.00 C ATOM 13 C ALA A 2 20.901 26.450 16.090 1.00 0.00 C ATOM 14 O ALA A 2 20.124 26.553 17.028 1.00 0.00 O ATOM 15 CB ALA A 2 19.122 26.954 14.295 1.00 0.00 C ATOM 0 H ALA A 2 21.083 25.517 13.410 1.00 0.00 H new ATOM 0 HA ALA A 2 20.827 28.103 14.846 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.490 27.398 15.064 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.982 27.490 13.356 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.848 25.908 14.160 1.00 0.00 H new ATOM 21 N ARG A 3 22.001 25.741 16.336 1.00 0.00 N ATOM 22 CA ARG A 3 22.346 25.111 17.597 1.00 0.00 C ATOM 23 C ARG A 3 23.654 25.545 18.240 1.00 0.00 C ATOM 24 O ARG A 3 23.723 25.811 19.440 1.00 0.00 O ATOM 25 CB ARG A 3 22.296 23.586 17.553 1.00 0.00 C ATOM 26 CG ARG A 3 20.837 23.161 17.386 1.00 0.00 C ATOM 27 CD ARG A 3 20.766 21.640 17.526 1.00 0.00 C ATOM 28 NE ARG A 3 21.284 20.894 16.378 1.00 0.00 N ATOM 29 CZ ARG A 3 20.593 20.573 15.277 1.00 0.00 C ATOM 30 NH1 ARG A 3 21.304 20.049 14.267 1.00 0.00 N ATOM 31 NH2 ARG A 3 19.283 20.801 15.101 1.00 0.00 N ATOM 0 H ARG A 3 22.710 25.586 15.619 1.00 0.00 H new ATOM 0 HA ARG A 3 21.550 25.489 18.238 1.00 0.00 H new ATOM 0 HB2 ARG A 3 22.899 23.210 16.726 1.00 0.00 H new ATOM 0 HB3 ARG A 3 22.712 23.165 18.468 1.00 0.00 H new ATOM 0 HG2 ARG A 3 20.212 23.642 18.138 1.00 0.00 H new ATOM 0 HG3 ARG A 3 20.459 23.472 16.412 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.323 21.344 18.415 1.00 0.00 H new ATOM 0 HD3 ARG A 3 19.728 21.352 17.690 1.00 0.00 H new ATOM 0 HE ARG A 3 22.257 20.592 16.421 1.00 0.00 H new ATOM 0 HH11 ARG A 3 22.310 19.917 14.367 1.00 0.00 H new ATOM 0 HH12 ARG A 3 20.838 19.783 13.400 1.00 0.00 H new ATOM 0 HH21 ARG A 3 18.740 21.250 15.838 1.00 0.00 H new ATOM 0 HH22 ARG A 3 18.830 20.525 14.230 1.00 0.00 H new ATOM 132 N PRO A 9 25.880 21.462 10.255 1.00 0.00 N ATOM 133 CA PRO A 9 24.459 21.201 10.360 1.00 0.00 C ATOM 134 C PRO A 9 23.917 21.879 11.607 1.00 0.00 C ATOM 135 O PRO A 9 22.693 21.970 11.684 1.00 0.00 O ATOM 136 CB PRO A 9 24.194 19.705 10.441 1.00 0.00 C ATOM 137 CG PRO A 9 25.565 19.233 10.945 1.00 0.00 C ATOM 138 CD PRO A 9 26.574 20.192 10.331 1.00 0.00 C ATOM 0 HA PRO A 9 23.961 21.595 9.474 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.387 19.459 11.131 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.931 19.273 9.475 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.613 19.257 12.034 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.763 18.206 10.640 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.472 20.268 10.945 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.890 19.855 9.344 1.00 0.00 H new ATOM 146 N GLU A 10 24.720 22.296 12.586 1.00 0.00 N ATOM 147 CA GLU A 10 24.342 22.923 13.834 1.00 0.00 C ATOM 148 C GLU A 10 23.975 24.394 13.676 1.00 0.00 C ATOM 149 O GLU A 10 24.100 25.208 14.590 1.00 0.00 O ATOM 150 CB GLU A 10 25.398 22.613 14.895 1.00 0.00 C ATOM 151 CG GLU A 10 25.686 21.147 15.231 1.00 0.00 C ATOM 152 CD GLU A 10 24.456 20.344 15.597 1.00 0.00 C ATOM 153 OE1 GLU A 10 23.948 19.693 14.653 1.00 0.00 O ATOM 154 OE2 GLU A 10 23.965 20.302 16.746 1.00 0.00 O ATOM 0 H GLU A 10 25.732 22.191 12.512 1.00 0.00 H new ATOM 0 HA GLU A 10 23.407 22.491 14.192 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.334 23.070 14.575 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.099 23.112 15.817 1.00 0.00 H new ATOM 0 HG2 GLU A 10 26.172 20.678 14.375 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.393 21.107 16.060 1.00 0.00 H new