USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 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+ -167:sc= 0 (180deg=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.029 -0.111 -3.423 1.00 0.00 N ATOM 2 CA ARG A 1 1.809 0.757 -4.579 1.00 0.00 C ATOM 3 C ARG A 1 0.309 1.098 -4.698 1.00 0.00 C ATOM 4 O ARG A 1 -0.279 0.953 -5.771 1.00 0.00 O ATOM 5 CB ARG A 1 2.379 0.085 -5.846 1.00 0.00 C ATOM 6 CG ARG A 1 3.885 -0.235 -5.779 1.00 0.00 C ATOM 7 CD ARG A 1 4.792 0.989 -5.582 1.00 0.00 C ATOM 8 NE ARG A 1 4.768 1.886 -6.751 1.00 0.00 N ATOM 9 CZ ARG A 1 4.341 3.161 -6.782 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.853 3.778 -5.697 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.408 3.837 -7.934 1.00 0.00 N ATOM 0 H3 ARG A 1 3.047 -0.160 -3.214 1.00 0.00 H new ATOM 0 HA ARG A 1 2.338 1.702 -4.453 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.832 -0.840 -6.028 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.197 0.737 -6.700 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.058 -0.934 -4.961 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.176 -0.742 -6.699 1.00 0.00 H new ATOM 0 HD2 ARG A 1 4.473 1.538 -4.696 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.814 0.658 -5.400 1.00 0.00 H new ATOM 0 HE ARG A 1 5.112 1.499 -7.630 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.796 3.279 -4.809 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.539 4.746 -5.759 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.778 3.385 -8.770 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.089 4.805 -7.977 1.00 0.00 H new ATOM 25 N ARG A 2 -0.319 1.502 -3.577 1.00 0.00 N ATOM 26 CA ARG A 2 -1.759 1.686 -3.449 1.00 0.00 C ATOM 27 C ARG A 2 -2.079 3.014 -2.750 1.00 0.00 C ATOM 28 O ARG A 2 -2.675 3.881 -3.388 1.00 0.00 O ATOM 29 CB ARG A 2 -2.398 0.500 -2.704 1.00 0.00 C ATOM 30 CG ARG A 2 -2.103 -0.898 -3.252 1.00 0.00 C ATOM 31 CD ARG A 2 -2.722 -1.911 -2.282 1.00 0.00 C ATOM 32 NE ARG A 2 -2.534 -3.283 -2.758 1.00 0.00 N ATOM 33 CZ ARG A 2 -3.394 -3.985 -3.517 1.00 0.00 C ATOM 34 NH1 ARG A 2 -4.553 -3.462 -3.941 1.00 0.00 N ATOM 35 NH2 ARG A 2 -3.084 -5.240 -3.862 1.00 0.00 N ATOM 0 H ARG A 2 0.186 1.713 -2.716 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.188 1.723 -4.451 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.069 0.534 -1.665 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.479 0.643 -2.701 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.524 -1.016 -4.250 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.028 -1.057 -3.339 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.268 -1.800 -1.297 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.786 -1.706 -2.168 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.669 -3.751 -2.488 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.804 -2.506 -3.689 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.184 -4.020 -4.516 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.205 -5.652 -3.550 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.727 -5.784 -4.437 1.00 0.00 H new HETATM 49 C1 NAL A 3 -3.956 1.896 0.340 1.00 0.00 C HETATM 50 C2 NAL A 3 -4.382 2.925 -0.523 1.00 0.00 C HETATM 51 C3 NAL A 3 -5.424 2.673 -1.438 1.00 0.00 C HETATM 52 C4 NAL A 3 -6.023 1.403 -1.502 1.00 0.00 C HETATM 53 C4A NAL A 3 -5.577 0.369 -0.659 1.00 0.00 C HETATM 54 C5 NAL A 3 -6.153 -0.913 -0.739 1.00 0.00 C HETATM 55 C6 NAL A 3 -5.690 -1.947 0.094 1.00 0.00 C HETATM 56 C7 NAL A 3 -4.652 -1.701 1.010 1.00 0.00 C HETATM 57 C8 NAL A 3 -4.078 -0.421 1.098 1.00 0.00 C HETATM 58 C8A NAL A 3 -4.538 0.617 0.266 1.00 0.00 C HETATM 59 C9 NAL A 3 -3.699 4.290 -0.510 1.00 0.00 C HETATM 60 CA NAL A 3 -2.149 4.301 -0.629 1.00 0.00 C HETATM 61 C NAL A 3 -1.504 4.362 0.774 1.00 0.00 C HETATM 62 N NAL A 3 -1.702 3.177 -1.466 1.00 0.00 N HETATM 63 O NAL A 3 -1.837 5.279 1.526 1.00 0.00 O HETATM 0 HA NAL A 3 -1.810 5.202 -1.140 1.00 0.00 H new HETATM 0 H92 NAL A 3 -4.107 4.881 -1.330 1.00 0.00 H new HETATM 0 H91 NAL A 3 -3.972 4.797 0.415 1.00 0.00 H new HETATM 0 H8 NAL A 3 -3.276 -0.232 1.811 1.00 0.00 H new HETATM 0 H7 NAL A 3 -4.292 -2.504 1.653 1.00 0.00 H new HETATM 0 H6 NAL A 3 -6.136 -2.940 0.030 1.00 0.00 H new HETATM 0 H5 NAL A 3 -6.959 -1.104 -1.448 1.00 0.00 H new HETATM 0 H4 NAL A 3 -6.835 1.219 -2.206 1.00 0.00 H new HETATM 0 H3 NAL A 3 -5.767 3.468 -2.100 1.00 0.00 H new HETATM 0 H1 NAL A 3 -3.170 2.092 1.070 1.00 0.00 H new HETATM 75 C1 NAL A 4 -0.480 0.420 4.863 1.00 0.00 C HETATM 76 C2 NAL A 4 -0.555 1.803 4.606 1.00 0.00 C HETATM 77 C3 NAL A 4 -0.184 2.723 5.606 1.00 0.00 C HETATM 78 C4 NAL A 4 0.272 2.263 6.853 1.00 0.00 C HETATM 79 C4A NAL A 4 0.328 0.882 7.119 1.00 0.00 C HETATM 80 C5 NAL A 4 0.763 0.420 8.375 1.00 0.00 C HETATM 81 C6 NAL A 4 0.791 -0.958 8.647 1.00 0.00 C HETATM 82 C7 NAL A 4 0.377 -1.878 7.667 1.00 0.00 C HETATM 83 C8 NAL A 4 -0.049 -1.423 6.406 1.00 0.00 C HETATM 84 C8A NAL A 4 -0.064 -0.043 6.125 1.00 0.00 C HETATM 85 C9 NAL A 4 -1.045 2.292 3.254 1.00 0.00 C HETATM 86 CA NAL A 4 -0.136 3.306 2.539 1.00 0.00 C HETATM 87 C NAL A 4 1.338 2.897 2.634 1.00 0.00 C HETATM 88 N NAL A 4 -0.607 3.431 1.153 1.00 0.00 N HETATM 89 O NAL A 4 2.140 3.674 3.151 1.00 0.00 O HETATM 0 HA NAL A 4 -0.194 4.281 3.022 1.00 0.00 H new HETATM 0 H92 NAL A 4 -1.177 1.428 2.602 1.00 0.00 H new HETATM 0 H91 NAL A 4 -2.028 2.744 3.387 1.00 0.00 H new HETATM 0 H8 NAL A 4 -0.367 -2.138 5.647 1.00 0.00 H new HETATM 0 H7 NAL A 4 0.386 -2.946 7.885 1.00 0.00 H new HETATM 0 H6 NAL A 4 1.134 -1.314 9.618 1.00 0.00 H new HETATM 0 H5 NAL A 4 1.079 1.132 9.138 1.00 0.00 H new HETATM 0 H4 NAL A 4 0.583 2.977 7.616 1.00 0.00 H new HETATM 0 H3 NAL A 4 -0.251 3.794 5.412 1.00 0.00 H new HETATM 0 H1 NAL A 4 -0.745 -0.293 4.082 1.00 0.00 H new ATOM 101 N ARG A 5 1.696 1.706 2.134 1.00 0.00 N ATOM 102 CA ARG A 5 3.083 1.243 2.044 1.00 0.00 C ATOM 103 C ARG A 5 3.296 0.413 0.770 1.00 0.00 C ATOM 104 O ARG A 5 4.416 0.334 0.267 1.00 0.00 O ATOM 105 CB ARG A 5 3.527 0.543 3.355 1.00 0.00 C ATOM 106 CG ARG A 5 3.845 -0.962 3.291 1.00 0.00 C ATOM 107 CD ARG A 5 2.613 -1.845 3.052 1.00 0.00 C ATOM 108 NE ARG A 5 2.173 -2.519 4.282 1.00 0.00 N ATOM 109 CZ ARG A 5 2.611 -3.712 4.723 1.00 0.00 C ATOM 110 NH1 ARG A 5 3.522 -4.425 4.046 1.00 0.00 N ATOM 111 NH2 ARG A 5 2.128 -4.203 5.869 1.00 0.00 N ATOM 0 H ARG A 5 1.020 1.031 1.777 1.00 0.00 H new ATOM 0 HA ARG A 5 3.746 2.102 1.946 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.413 1.057 3.726 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.741 0.688 4.096 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.567 -1.138 2.493 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.321 -1.263 4.224 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.799 -1.234 2.662 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.844 -2.591 2.292 1.00 0.00 H new ATOM 0 HE ARG A 5 1.475 -2.040 4.851 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.903 -4.066 3.171 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.834 -5.327 4.406 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.435 -3.674 6.399 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.452 -5.107 6.214 1.00 0.00 H new ATOM 125 N PHE A 6 2.207 -0.153 0.230 1.00 0.00 N ATOM 126 CA PHE A 6 2.136 -0.774 -1.078 1.00 0.00 C ATOM 127 C PHE A 6 2.156 0.316 -2.163 1.00 0.00 C ATOM 128 O PHE A 6 2.232 1.513 -1.874 1.00 0.00 O ATOM 129 CB PHE A 6 0.832 -1.588 -1.152 1.00 0.00 C ATOM 130 CG PHE A 6 0.592 -2.552 -0.003 1.00 0.00 C ATOM 131 CD1 PHE A 6 1.299 -3.768 0.060 1.00 0.00 C ATOM 132 CD2 PHE A 6 -0.344 -2.236 1.002 1.00 0.00 C ATOM 133 CE1 PHE A 6 1.071 -4.662 1.121 1.00 0.00 C ATOM 134 CE2 PHE A 6 -0.571 -3.131 2.062 1.00 0.00 C ATOM 135 CZ PHE A 6 0.136 -4.345 2.121 1.00 0.00 C ATOM 0 H PHE A 6 1.316 -0.186 0.726 1.00 0.00 H new ATOM 0 HA PHE A 6 2.988 -1.434 -1.239 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.006 -0.893 -1.200 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.831 -2.154 -2.083 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.017 -4.014 -0.708 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.888 -1.304 0.958 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.615 -5.594 1.167 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.289 -2.886 2.831 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.039 -5.033 2.934 1.00 0.00 H new TER 145 PHE A 6