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+ -131:sc= 0 (180deg=-0.083) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.110 24.820 12.930 1.00 0.00 N ATOM 2 CA ALA A 1 23.940 26.250 13.040 1.00 0.00 C ATOM 3 C ALA A 1 22.750 26.780 13.820 1.00 0.00 C ATOM 4 O ALA A 1 22.890 27.710 14.610 1.00 0.00 O ATOM 5 CB ALA A 1 24.040 26.840 11.630 1.00 0.00 C ATOM 0 H1 ALA A 1 25.089 24.567 13.173 1.00 0.00 H new ATOM 0 HA ALA A 1 24.746 26.593 13.688 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.915 27.922 11.679 1.00 0.00 H new ATOM 0 HB2 ALA A 1 25.016 26.606 11.206 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.259 26.413 11.001 1.00 0.00 H new ATOM 11 N ALA A 2 21.630 26.050 13.770 1.00 0.00 N ATOM 12 CA ALA A 2 20.470 26.250 14.620 1.00 0.00 C ATOM 13 C ALA A 2 20.640 26.080 16.120 1.00 0.00 C ATOM 14 O ALA A 2 19.720 26.330 16.890 1.00 0.00 O ATOM 15 CB ALA A 2 19.560 25.130 14.140 1.00 0.00 C ATOM 0 H ALA A 2 21.511 25.280 13.112 1.00 0.00 H new ATOM 0 HA ALA A 2 20.142 27.285 14.529 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.626 25.154 14.701 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.349 25.262 13.079 1.00 0.00 H new ATOM 0 HB3 ALA A 2 20.052 24.170 14.295 1.00 0.00 H new ATOM 21 N ARG A 3 21.790 25.610 16.610 1.00 0.00 N ATOM 22 CA ARG A 3 22.160 25.550 18.010 1.00 0.00 C ATOM 23 C ARG A 3 23.580 26.000 18.340 1.00 0.00 C ATOM 24 O ARG A 3 23.830 26.300 19.500 1.00 0.00 O ATOM 25 CB ARG A 3 21.820 24.200 18.620 1.00 0.00 C ATOM 26 CG ARG A 3 22.450 22.990 17.920 1.00 0.00 C ATOM 27 CD ARG A 3 22.050 21.680 18.590 1.00 0.00 C ATOM 28 NE ARG A 3 22.870 20.560 18.140 1.00 0.00 N ATOM 29 CZ ARG A 3 22.810 19.970 16.940 1.00 0.00 C ATOM 30 NH1 ARG A 3 23.550 18.880 16.700 1.00 0.00 N ATOM 31 NH2 ARG A 3 21.940 20.320 15.970 1.00 0.00 N ATOM 0 H ARG A 3 22.521 25.244 16.001 1.00 0.00 H new ATOM 0 HA ARG A 3 21.540 26.308 18.488 1.00 0.00 H new ATOM 0 HB2 ARG A 3 22.136 24.201 19.663 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.737 24.079 18.615 1.00 0.00 H new ATOM 0 HG2 ARG A 3 22.142 22.973 16.875 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.536 23.088 17.931 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.141 21.784 19.671 1.00 0.00 H new ATOM 0 HD3 ARG A 3 21.002 21.470 18.377 1.00 0.00 H new ATOM 0 HE ARG A 3 23.553 20.192 18.802 1.00 0.00 H new ATOM 0 HH11 ARG A 3 24.155 18.504 17.430 1.00 0.00 H new ATOM 0 HH12 ARG A 3 23.508 18.426 15.788 1.00 0.00 H new ATOM 0 HH21 ARG A 3 21.275 21.076 16.130 1.00 0.00 H new ATOM 0 HH22 ARG A 3 21.948 19.828 15.076 1.00 0.00 H new ATOM 132 N PRO A 9 25.920 21.630 9.910 1.00 0.00 N ATOM 133 CA PRO A 9 24.560 21.290 10.260 1.00 0.00 C ATOM 134 C PRO A 9 24.130 21.720 11.650 1.00 0.00 C ATOM 135 O PRO A 9 22.930 21.640 11.890 1.00 0.00 O ATOM 136 CB PRO A 9 24.540 19.760 10.280 1.00 0.00 C ATOM 137 CG PRO A 9 25.950 19.360 10.710 1.00 0.00 C ATOM 138 CD PRO A 9 26.780 20.490 10.120 1.00 0.00 C ATOM 0 HA PRO A 9 23.896 21.786 9.552 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.791 19.383 10.977 1.00 0.00 H new ATOM 0 HB3 PRO A 9 24.295 19.354 9.298 1.00 0.00 H new ATOM 0 HG2 PRO A 9 26.047 19.303 11.794 1.00 0.00 H new ATOM 0 HG3 PRO A 9 26.240 18.387 10.312 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.597 20.751 10.793 1.00 0.00 H new ATOM 0 HD3 PRO A 9 27.230 20.177 9.178 1.00 0.00 H new ATOM 146 N GLU A 10 25.040 22.200 12.510 1.00 0.00 N ATOM 147 CA GLU A 10 24.630 22.590 13.840 1.00 0.00 C ATOM 148 C GLU A 10 24.150 24.020 14.000 1.00 0.00 C ATOM 149 O GLU A 10 23.870 24.470 15.110 1.00 0.00 O ATOM 150 CB GLU A 10 25.750 22.260 14.830 1.00 0.00 C ATOM 151 CG GLU A 10 26.190 20.800 14.780 1.00 0.00 C ATOM 152 CD GLU A 10 27.030 20.310 15.950 1.00 0.00 C ATOM 153 OE1 GLU A 10 26.380 19.850 16.920 1.00 0.00 O ATOM 154 OE2 GLU A 10 28.250 20.580 15.950 1.00 0.00 O ATOM 0 H GLU A 10 26.032 22.320 12.305 1.00 0.00 H new ATOM 0 HA GLU A 10 23.736 22.005 14.055 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.609 22.898 14.622 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.414 22.497 15.840 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.299 20.176 14.713 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.757 20.645 13.862 1.00 0.00 H new