USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 70 hydrogens (22 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 NoAdj-H: A 3 NAL H2 : A 3 NAL N : A 2 ARG C :(H bumps) USER MOD NoAdj-H: A 3 NAL H : A 3 NAL N : A 2 ARG C :(H bumps) USER MOD NoAdj-H: A 4 NAL H2 : A 4 NAL N : A 3 NAL C :(H bumps) USER MOD NoAdj-H: A 4 NAL H : A 4 NAL N : A 3 NAL C :(H bumps) 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 HETATM 49 C1 NAL A 3 -4.464 2.009 -0.295 1.00 0.00 C HETATM 50 C2 NAL A 3 -4.695 3.226 -0.967 1.00 0.00 C HETATM 51 C3 NAL A 3 -5.632 3.271 -2.019 1.00 0.00 C HETATM 52 C4 NAL A 3 -6.311 2.108 -2.418 1.00 0.00 C HETATM 53 C4A NAL A 3 -6.053 0.886 -1.774 1.00 0.00 C HETATM 54 C5 NAL A 3 -6.686 -0.296 -2.210 1.00 0.00 C HETATM 55 C6 NAL A 3 -6.398 -1.520 -1.584 1.00 0.00 C HETATM 56 C7 NAL A 3 -5.487 -1.568 -0.517 1.00 0.00 C HETATM 57 C8 NAL A 3 -4.858 -0.389 -0.074 1.00 0.00 C HETATM 58 C8A NAL A 3 -5.132 0.840 -0.702 1.00 0.00 C HETATM 59 C9 NAL A 3 -3.894 4.474 -0.613 1.00 0.00 C HETATM 60 CA NAL A 3 -2.347 4.364 -0.693 1.00 0.00 C HETATM 61 C NAL A 3 -1.686 4.173 0.693 1.00 0.00 C HETATM 62 N NAL A 3 -1.959 3.309 -1.647 1.00 0.00 N HETATM 63 O NAL A 3 -2.045 4.875 1.639 1.00 0.00 O HETATM 0 HA NAL A 3 -1.968 5.316 -1.065 1.00 0.00 H new HETATM 0 H92 NAL A 3 -4.211 5.279 -1.275 1.00 0.00 H new HETATM 0 H91 NAL A 3 -4.161 4.772 0.401 1.00 0.00 H new HETATM 0 H8 NAL A 3 -4.156 -0.428 0.759 1.00 0.00 H new HETATM 0 H7 NAL A 3 -5.267 -2.519 -0.031 1.00 0.00 H new HETATM 0 H6 NAL A 3 -6.883 -2.434 -1.927 1.00 0.00 H new HETATM 0 H5 NAL A 3 -7.399 -0.260 -3.033 1.00 0.00 H new HETATM 0 H4 NAL A 3 -7.039 2.153 -3.228 1.00 0.00 H new HETATM 0 H3 NAL A 3 -5.831 4.215 -2.526 1.00 0.00 H new HETATM 0 H1 NAL A 3 -3.766 1.974 0.542 1.00 0.00 H new HETATM 75 C1 NAL A 4 0.304 0.150 4.345 1.00 0.00 C HETATM 76 C2 NAL A 4 -0.294 1.414 4.177 1.00 0.00 C HETATM 77 C3 NAL A 4 -0.353 2.298 5.273 1.00 0.00 C HETATM 78 C4 NAL A 4 0.214 1.929 6.508 1.00 0.00 C HETATM 79 C4A NAL A 4 0.871 0.690 6.645 1.00 0.00 C HETATM 80 C5 NAL A 4 1.522 0.350 7.843 1.00 0.00 C HETATM 81 C6 NAL A 4 2.220 -0.868 7.947 1.00 0.00 C HETATM 82 C7 NAL A 4 2.275 -1.748 6.851 1.00 0.00 C HETATM 83 C8 NAL A 4 1.624 -1.418 5.652 1.00 0.00 C HETATM 84 C8A NAL A 4 0.919 -0.203 5.555 1.00 0.00 C HETATM 85 C9 NAL A 4 -0.811 1.830 2.806 1.00 0.00 C HETATM 86 CA NAL A 4 0.004 2.914 2.061 1.00 0.00 C HETATM 87 C NAL A 4 1.444 2.497 1.701 1.00 0.00 C HETATM 88 N NAL A 4 -0.720 3.244 0.828 1.00 0.00 N HETATM 89 O NAL A 4 1.921 2.855 0.607 1.00 0.00 O HETATM 0 HA NAL A 4 0.102 3.764 2.736 1.00 0.00 H new HETATM 0 H92 NAL A 4 -0.856 0.943 2.175 1.00 0.00 H new HETATM 0 H91 NAL A 4 -1.833 2.191 2.922 1.00 0.00 H new HETATM 0 H8 NAL A 4 1.664 -2.098 4.801 1.00 0.00 H new HETATM 0 H7 NAL A 4 2.823 -2.686 6.933 1.00 0.00 H new HETATM 0 H6 NAL A 4 2.719 -1.130 8.880 1.00 0.00 H new HETATM 0 H5 NAL A 4 1.486 1.031 8.693 1.00 0.00 H new HETATM 0 H4 NAL A 4 0.144 2.604 7.361 1.00 0.00 H new HETATM 0 H3 NAL A 4 -0.838 3.268 5.165 1.00 0.00 H new HETATM 0 H1 NAL A 4 0.289 -0.565 3.522 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 H ARG A 5 1.849 1.558 3.514 1.00 0.00 H new 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 TER 145 PHE A 6