USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 48 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 ARG H1 : A 1 ARG N : A 6 PHE C :(NH2R) USER MOD NoAdj-H: A 1 ARG H2 : A 1 ARG N : A 6 PHE C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ 180:sc= -0.167 (180deg=-0.167) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.745 -0.013 -3.090 1.00 0.00 N ATOM 2 CA ARG A 1 1.728 0.872 -4.259 1.00 0.00 C ATOM 3 C ARG A 1 0.271 1.206 -4.617 1.00 0.00 C ATOM 4 O ARG A 1 -0.152 1.031 -5.767 1.00 0.00 O ATOM 5 CB ARG A 1 2.570 0.265 -5.401 1.00 0.00 C ATOM 6 CG ARG A 1 3.318 1.301 -6.255 1.00 0.00 C ATOM 7 CD ARG A 1 2.492 2.101 -7.276 1.00 0.00 C ATOM 8 NE ARG A 1 1.739 3.216 -6.671 1.00 0.00 N ATOM 9 CZ ARG A 1 1.607 4.460 -7.168 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.231 4.854 -8.289 1.00 0.00 N ATOM 11 NH2 ARG A 1 0.825 5.336 -6.527 1.00 0.00 N ATOM 0 H3 ARG A 1 2.729 -0.243 -2.843 1.00 0.00 H new ATOM 0 HA ARG A 1 2.207 1.827 -4.044 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.295 -0.428 -4.974 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.916 -0.318 -6.049 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.799 2.010 -5.581 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.112 0.784 -6.794 1.00 0.00 H new ATOM 0 HD2 ARG A 1 3.158 2.496 -8.043 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.794 1.429 -7.775 1.00 0.00 H new ATOM 0 HE ARG A 1 1.270 3.025 -5.785 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.830 4.202 -8.795 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.106 5.805 -8.635 1.00 0.00 H new ATOM 0 HH21 ARG A 1 0.339 5.057 -5.674 1.00 0.00 H new ATOM 0 HH22 ARG A 1 0.715 6.283 -6.891 1.00 0.00 H new ATOM 25 N ARG A 2 -0.502 1.651 -3.618 1.00 0.00 N ATOM 26 CA ARG A 2 -1.904 2.015 -3.752 1.00 0.00 C ATOM 27 C ARG A 2 -2.220 3.294 -2.960 1.00 0.00 C ATOM 28 O ARG A 2 -2.700 4.264 -3.558 1.00 0.00 O ATOM 29 CB ARG A 2 -2.821 0.857 -3.298 1.00 0.00 C ATOM 30 CG ARG A 2 -2.607 -0.512 -3.954 1.00 0.00 C ATOM 31 CD ARG A 2 -1.659 -1.427 -3.172 1.00 0.00 C ATOM 32 NE ARG A 2 -1.601 -2.737 -3.825 1.00 0.00 N ATOM 33 CZ ARG A 2 -0.680 -3.147 -4.717 1.00 0.00 C ATOM 34 NH1 ARG A 2 0.347 -2.371 -5.085 1.00 0.00 N ATOM 35 NH2 ARG A 2 -0.793 -4.362 -5.267 1.00 0.00 N ATOM 0 H ARG A 2 -0.151 1.769 -2.668 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.097 2.211 -4.807 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.703 0.736 -2.221 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.854 1.157 -3.474 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.571 -1.009 -4.061 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.210 -0.366 -4.959 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.663 -0.986 -3.128 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.005 -1.535 -2.144 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.331 -3.405 -3.579 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.449 -1.438 -4.687 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.027 -2.713 -5.764 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.572 -4.968 -5.009 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.100 -4.682 -5.944 1.00 0.00 H new ATOM 101 N ARG A 5 2.175 1.765 2.570 1.00 0.00 N ATOM 102 CA ARG A 5 3.519 1.176 2.280 1.00 0.00 C ATOM 103 C ARG A 5 3.502 0.285 1.030 1.00 0.00 C ATOM 104 O ARG A 5 4.599 -0.040 0.512 1.00 0.00 O ATOM 105 CB ARG A 5 4.083 0.370 3.477 1.00 0.00 C ATOM 106 CG ARG A 5 4.557 1.162 4.712 1.00 0.00 C ATOM 107 CD ARG A 5 3.646 2.338 5.071 1.00 0.00 C ATOM 108 NE ARG A 5 4.085 3.072 6.263 1.00 0.00 N ATOM 109 CZ ARG A 5 3.567 4.248 6.657 1.00 0.00 C ATOM 110 NH1 ARG A 5 2.563 4.836 5.984 1.00 0.00 N ATOM 111 NH2 ARG A 5 4.060 4.858 7.740 1.00 0.00 N ATOM 0 HA ARG A 5 4.176 2.027 2.097 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.314 -0.331 3.802 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.923 -0.224 3.116 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.618 0.486 5.565 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.564 1.536 4.529 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.602 3.025 4.226 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.634 1.968 5.234 1.00 0.00 H new ATOM 0 HE ARG A 5 4.830 2.664 6.828 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.176 4.389 5.153 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.188 5.729 6.305 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.825 4.431 8.262 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.671 5.751 8.044 1.00 0.00 H new ATOM 125 N PHE A 6 2.344 -0.090 0.527 1.00 0.00 N ATOM 126 CA PHE A 6 2.101 -0.764 -0.748 1.00 0.00 C ATOM 127 C PHE A 6 2.346 0.218 -1.926 1.00 0.00 C ATOM 128 O PHE A 6 3.071 1.223 -1.770 1.00 0.00 O ATOM 129 CB PHE A 6 0.641 -1.291 -0.747 1.00 0.00 C ATOM 130 CG PHE A 6 0.018 -1.803 0.557 1.00 0.00 C ATOM 131 CD1 PHE A 6 0.696 -2.699 1.417 1.00 0.00 C ATOM 132 CD2 PHE A 6 -1.270 -1.368 0.907 1.00 0.00 C ATOM 133 CE1 PHE A 6 0.094 -3.102 2.630 1.00 0.00 C ATOM 134 CE2 PHE A 6 -1.865 -1.763 2.122 1.00 0.00 C ATOM 135 CZ PHE A 6 -1.179 -2.617 3.000 1.00 0.00 C ATOM 0 H PHE A 6 1.475 0.078 1.033 1.00 0.00 H new ATOM 0 HA PHE A 6 2.787 -1.602 -0.875 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.005 -0.488 -1.118 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.587 -2.102 -1.474 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.672 -3.074 1.147 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.813 -0.721 0.235 1.00 0.00 H new ATOM 0 HE1 PHE A 6 0.614 -3.789 3.282 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.852 -1.407 2.378 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.619 -2.899 3.945 1.00 0.00 H new