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 H2 : A 1 ARG N : A 6 PHE C :(NH2R) USER MOD NoAdj-H: A 1 ARG H3 : 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= -0.0217 (180deg=-0.0217) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.941 0.276 -3.024 1.00 0.00 N ATOM 2 CA ARG A 1 1.806 1.329 -4.054 1.00 0.00 C ATOM 3 C ARG A 1 0.396 1.953 -4.160 1.00 0.00 C ATOM 4 O ARG A 1 0.262 3.074 -4.648 1.00 0.00 O ATOM 5 CB ARG A 1 2.264 0.767 -5.415 1.00 0.00 C ATOM 6 CG ARG A 1 2.632 1.881 -6.412 1.00 0.00 C ATOM 7 CD ARG A 1 3.082 1.313 -7.763 1.00 0.00 C ATOM 8 NE ARG A 1 3.557 2.376 -8.665 1.00 0.00 N ATOM 9 CZ ARG A 1 2.788 3.221 -9.376 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.449 3.166 -9.336 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.375 4.146 -10.143 1.00 0.00 N ATOM 0 H1 ARG A 1 2.916 -0.085 -3.023 1.00 0.00 H new ATOM 0 HA ARG A 1 2.448 2.153 -3.742 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.126 0.117 -5.266 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.470 0.152 -5.838 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.772 2.534 -6.561 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.429 2.495 -5.993 1.00 0.00 H new ATOM 0 HD2 ARG A 1 3.878 0.585 -7.606 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.252 0.782 -8.230 1.00 0.00 H new ATOM 0 HE ARG A 1 4.567 2.482 -8.760 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.984 2.469 -8.754 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.895 3.821 -9.887 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.393 4.204 -10.183 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.805 4.793 -10.688 1.00 0.00 H new ATOM 25 N ARG A 2 -0.637 1.242 -3.688 1.00 0.00 N ATOM 26 CA ARG A 2 -2.040 1.634 -3.743 1.00 0.00 C ATOM 27 C ARG A 2 -2.337 2.956 -3.017 1.00 0.00 C ATOM 28 O ARG A 2 -3.006 3.810 -3.598 1.00 0.00 O ATOM 29 CB ARG A 2 -2.913 0.513 -3.148 1.00 0.00 C ATOM 30 CG ARG A 2 -2.696 -0.882 -3.742 1.00 0.00 C ATOM 31 CD ARG A 2 -1.746 -1.724 -2.886 1.00 0.00 C ATOM 32 NE ARG A 2 -1.578 -3.049 -3.489 1.00 0.00 N ATOM 33 CZ ARG A 2 -0.535 -3.465 -4.227 1.00 0.00 C ATOM 34 NH1 ARG A 2 0.521 -2.674 -4.472 1.00 0.00 N ATOM 35 NH2 ARG A 2 -0.552 -4.700 -4.739 1.00 0.00 N ATOM 0 H ARG A 2 -0.504 0.337 -3.238 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.278 1.794 -4.795 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.728 0.464 -2.075 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.960 0.785 -3.279 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.655 -1.393 -3.830 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.291 -0.789 -4.750 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.780 -1.227 -2.803 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.142 -1.822 -1.875 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.328 -3.723 -3.333 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.547 -1.727 -4.094 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.297 -3.020 -5.036 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.350 -5.312 -4.567 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.233 -5.030 -5.301 1.00 0.00 H new HETATM 49 C1 NAL A 3 -3.812 1.673 0.154 1.00 0.00 C HETATM 50 C2 NAL A 3 -4.422 2.728 -0.553 1.00 0.00 C HETATM 51 C3 NAL A 3 -5.605 2.473 -1.276 1.00 0.00 C HETATM 52 C4 NAL A 3 -6.154 1.178 -1.314 1.00 0.00 C HETATM 53 C4A NAL A 3 -5.521 0.122 -0.633 1.00 0.00 C HETATM 54 C5 NAL A 3 -6.034 -1.187 -0.708 1.00 0.00 C HETATM 55 C6 NAL A 3 -5.375 -2.240 -0.048 1.00 0.00 C HETATM 56 C7 NAL A 3 -4.208 -1.986 0.696 1.00 0.00 C HETATM 57 C8 NAL A 3 -3.698 -0.679 0.778 1.00 0.00 C HETATM 58 C8A NAL A 3 -4.350 0.375 0.113 1.00 0.00 C HETATM 59 C9 NAL A 3 -3.790 4.121 -0.592 1.00 0.00 C HETATM 60 CA NAL A 3 -2.261 4.202 -0.858 1.00 0.00 C HETATM 61 C NAL A 3 -1.470 4.208 0.475 1.00 0.00 C HETATM 62 N NAL A 3 -1.865 3.116 -1.766 1.00 0.00 N HETATM 63 O NAL A 3 -1.777 5.014 1.354 1.00 0.00 O HETATM 0 HA NAL A 3 -2.017 5.142 -1.352 1.00 0.00 H new HETATM 0 H92 NAL A 3 -4.298 4.700 -1.363 1.00 0.00 H new HETATM 0 H91 NAL A 3 -3.993 4.611 0.360 1.00 0.00 H new HETATM 0 H8 NAL A 3 -2.796 -0.482 1.358 1.00 0.00 H new HETATM 0 H7 NAL A 3 -3.700 -2.803 1.209 1.00 0.00 H new HETATM 0 H6 NAL A 3 -5.769 -3.254 -0.113 1.00 0.00 H new HETATM 0 H5 NAL A 3 -6.942 -1.385 -1.278 1.00 0.00 H new HETATM 0 H4 NAL A 3 -7.072 0.993 -1.872 1.00 0.00 H new HETATM 0 H3 NAL A 3 -6.098 3.285 -1.810 1.00 0.00 H new HETATM 0 H1 NAL A 3 -2.913 1.865 0.739 1.00 0.00 H new HETATM 75 C1 NAL A 4 0.020 0.337 4.427 1.00 0.00 C HETATM 76 C2 NAL A 4 -0.294 1.669 4.094 1.00 0.00 C HETATM 77 C3 NAL A 4 -0.206 2.669 5.076 1.00 0.00 C HETATM 78 C4 NAL A 4 0.196 2.354 6.395 1.00 0.00 C HETATM 79 C4A NAL A 4 0.514 1.009 6.707 1.00 0.00 C HETATM 80 C5 NAL A 4 0.934 0.694 8.026 1.00 0.00 C HETATM 81 C6 NAL A 4 1.255 -0.645 8.337 1.00 0.00 C HETATM 82 C7 NAL A 4 1.167 -1.643 7.361 1.00 0.00 C HETATM 83 C8 NAL A 4 0.752 -1.317 6.059 1.00 0.00 C HETATM 84 C8A NAL A 4 0.424 0.008 5.730 1.00 0.00 C HETATM 85 C9 NAL A 4 -0.692 2.022 2.670 1.00 0.00 C HETATM 86 CA NAL A 4 0.194 3.048 1.927 1.00 0.00 C HETATM 87 C NAL A 4 1.635 2.553 1.666 1.00 0.00 C HETATM 88 N NAL A 4 -0.478 3.318 0.649 1.00 0.00 N HETATM 89 O NAL A 4 2.237 2.932 0.659 1.00 0.00 O HETATM 0 HA NAL A 4 0.303 3.937 2.548 1.00 0.00 H new HETATM 0 H92 NAL A 4 -0.708 1.102 2.085 1.00 0.00 H new HETATM 0 H91 NAL A 4 -1.712 2.406 2.689 1.00 0.00 H new HETATM 0 H8 NAL A 4 0.684 -2.097 5.300 1.00 0.00 H new HETATM 0 H7 NAL A 4 1.420 -2.673 7.611 1.00 0.00 H new HETATM 0 H6 NAL A 4 1.574 -0.903 9.347 1.00 0.00 H new HETATM 0 H5 NAL A 4 1.007 1.473 8.785 1.00 0.00 H new HETATM 0 H4 NAL A 4 0.260 3.131 7.157 1.00 0.00 H new HETATM 0 H3 NAL A 4 -0.450 3.700 4.819 1.00 0.00 H new HETATM 0 H1 NAL A 4 -0.051 -0.443 3.668 1.00 0.00 H new ATOM 101 N ARG A 5 2.201 1.734 2.571 1.00 0.00 N ATOM 102 CA ARG A 5 3.460 0.978 2.351 1.00 0.00 C ATOM 103 C ARG A 5 3.425 0.125 1.077 1.00 0.00 C ATOM 104 O ARG A 5 4.486 -0.234 0.558 1.00 0.00 O ATOM 105 CB ARG A 5 3.846 0.115 3.585 1.00 0.00 C ATOM 106 CG ARG A 5 4.637 0.907 4.633 1.00 0.00 C ATOM 107 CD ARG A 5 3.941 2.200 5.071 1.00 0.00 C ATOM 108 NE ARG A 5 4.747 2.933 6.059 1.00 0.00 N ATOM 109 CZ ARG A 5 5.802 3.712 5.777 1.00 0.00 C ATOM 110 NH1 ARG A 5 6.213 3.923 4.518 1.00 0.00 N ATOM 111 NH2 ARG A 5 6.471 4.295 6.780 1.00 0.00 N ATOM 0 H ARG A 5 1.794 1.572 3.492 1.00 0.00 H new ATOM 0 HA ARG A 5 4.237 1.730 2.212 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.941 -0.283 4.043 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.439 -0.738 3.256 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.800 0.277 5.507 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.619 1.151 4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.764 2.833 4.201 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.966 1.964 5.497 1.00 0.00 H new ATOM 0 HE ARG A 5 4.482 2.841 7.040 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.719 3.485 3.740 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.019 4.521 4.338 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.177 4.144 7.745 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.275 4.890 6.579 1.00 0.00 H new ATOM 125 N PHE A 6 2.228 -0.152 0.533 1.00 0.00 N ATOM 126 CA PHE A 6 2.001 -0.741 -0.774 1.00 0.00 C ATOM 127 C PHE A 6 1.589 0.395 -1.735 1.00 0.00 C ATOM 128 O PHE A 6 0.955 1.355 -1.303 1.00 0.00 O ATOM 129 CB PHE A 6 0.889 -1.795 -0.651 1.00 0.00 C ATOM 130 CG PHE A 6 0.915 -2.614 0.631 1.00 0.00 C ATOM 131 CD1 PHE A 6 2.074 -3.318 1.019 1.00 0.00 C ATOM 132 CD2 PHE A 6 -0.199 -2.583 1.489 1.00 0.00 C ATOM 133 CE1 PHE A 6 2.124 -3.950 2.272 1.00 0.00 C ATOM 134 CE2 PHE A 6 -0.152 -3.222 2.740 1.00 0.00 C ATOM 135 CZ PHE A 6 1.016 -3.890 3.139 1.00 0.00 C ATOM 0 H PHE A 6 1.357 0.043 1.027 1.00 0.00 H new ATOM 0 HA PHE A 6 2.896 -1.230 -1.158 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.076 -1.293 -0.724 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.959 -2.475 -1.500 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.922 -3.371 0.353 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.096 -2.065 1.185 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.014 -4.483 2.571 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.012 -3.199 3.392 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.065 -4.358 4.111 1.00 0.00 H new TER 145 PHE A 6