USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, 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 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+ -153:sc= -0.0123 (180deg=-0.316) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.968 0.184 -3.299 1.00 0.00 N ATOM 2 CA ARG A 1 1.648 1.008 -4.475 1.00 0.00 C ATOM 3 C ARG A 1 0.248 1.635 -4.396 1.00 0.00 C ATOM 4 O ARG A 1 0.006 2.609 -5.140 1.00 0.00 O ATOM 5 CB ARG A 1 1.746 0.158 -5.755 1.00 0.00 C ATOM 6 CG ARG A 1 3.197 -0.068 -6.204 1.00 0.00 C ATOM 7 CD ARG A 1 3.224 -0.858 -7.519 1.00 0.00 C ATOM 8 NE ARG A 1 4.585 -0.953 -8.077 1.00 0.00 N ATOM 9 CZ ARG A 1 5.084 -0.225 -9.095 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.361 0.712 -9.724 1.00 0.00 N ATOM 11 NH2 ARG A 1 6.341 -0.437 -9.502 1.00 0.00 N ATOM 0 H1 ARG A 1 2.998 0.165 -3.159 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.621 -0.785 -3.449 1.00 0.00 H new ATOM 0 HA ARG A 1 2.375 1.820 -4.497 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.268 -0.807 -5.584 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.194 0.649 -6.556 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.699 0.891 -6.336 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.744 -0.611 -5.433 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.831 -1.860 -7.348 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.567 -0.378 -8.244 1.00 0.00 H new ATOM 0 HE ARG A 1 5.210 -1.637 -7.651 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.400 0.893 -9.436 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.772 1.244 -10.491 1.00 0.00 H new ATOM 0 HH21 ARG A 1 6.913 -1.145 -9.042 1.00 0.00 H new ATOM 0 HH22 ARG A 1 6.727 0.110 -10.272 1.00 0.00 H new ATOM 25 N ARG A 2 -0.665 1.131 -3.573 1.00 0.00 N ATOM 26 CA ARG A 2 -2.053 1.568 -3.579 1.00 0.00 C ATOM 27 C ARG A 2 -2.260 2.954 -2.936 1.00 0.00 C ATOM 28 O ARG A 2 -2.842 3.823 -3.581 1.00 0.00 O ATOM 29 CB ARG A 2 -2.965 0.538 -2.905 1.00 0.00 C ATOM 30 CG ARG A 2 -2.913 -0.889 -3.478 1.00 0.00 C ATOM 31 CD ARG A 2 -2.073 -1.856 -2.626 1.00 0.00 C ATOM 32 NE ARG A 2 -2.023 -3.192 -3.236 1.00 0.00 N ATOM 33 CZ ARG A 2 -1.493 -4.292 -2.675 1.00 0.00 C ATOM 34 NH1 ARG A 2 -0.960 -4.280 -1.446 1.00 0.00 N ATOM 35 NH2 ARG A 2 -1.492 -5.436 -3.369 1.00 0.00 N ATOM 0 H ARG A 2 -0.462 0.408 -2.883 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.327 1.658 -4.630 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.708 0.492 -1.847 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.993 0.896 -2.968 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.928 -1.277 -3.561 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.502 -0.853 -4.487 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.062 -1.465 -2.517 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.498 -1.926 -1.625 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.426 -3.293 -4.167 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.948 -3.416 -0.904 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.567 -5.135 -1.052 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.889 -5.463 -4.308 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.094 -6.281 -2.959 1.00 0.00 H new HETATM 49 C1 NAL A 3 -3.902 1.934 0.234 1.00 0.00 C HETATM 50 C2 NAL A 3 -4.414 2.993 -0.542 1.00 0.00 C HETATM 51 C3 NAL A 3 -5.572 2.779 -1.318 1.00 0.00 C HETATM 52 C4 NAL A 3 -6.203 1.514 -1.334 1.00 0.00 C HETATM 53 C4A NAL A 3 -5.658 0.455 -0.596 1.00 0.00 C HETATM 54 C5 NAL A 3 -6.240 -0.841 -0.644 1.00 0.00 C HETATM 55 C6 NAL A 3 -5.665 -1.902 0.068 1.00 0.00 C HETATM 56 C7 NAL A 3 -4.528 -1.682 0.868 1.00 0.00 C HETATM 57 C8 NAL A 3 -3.963 -0.397 0.940 1.00 0.00 C HETATM 58 C8A NAL A 3 -4.514 0.663 0.199 1.00 0.00 C HETATM 59 C9 NAL A 3 -3.691 4.350 -0.613 1.00 0.00 C HETATM 60 CA NAL A 3 -2.153 4.307 -0.846 1.00 0.00 C HETATM 61 C NAL A 3 -1.387 4.324 0.491 1.00 0.00 C HETATM 62 N NAL A 3 -1.815 3.141 -1.679 1.00 0.00 N HETATM 63 O NAL A 3 -1.632 5.213 1.312 1.00 0.00 O HETATM 0 HA NAL A 3 -1.842 5.203 -1.383 1.00 0.00 H new HETATM 0 H92 NAL A 3 -4.141 4.935 -1.415 1.00 0.00 H new HETATM 0 H91 NAL A 3 -3.880 4.886 0.317 1.00 0.00 H new HETATM 0 H8 NAL A 3 -3.093 -0.222 1.573 1.00 0.00 H new HETATM 0 H7 NAL A 3 -4.087 -2.505 1.430 1.00 0.00 H new HETATM 0 H6 NAL A 3 -6.099 -2.900 0.002 1.00 0.00 H new HETATM 0 H5 NAL A 3 -7.138 -1.010 -1.238 1.00 0.00 H new HETATM 0 H4 NAL A 3 -7.111 1.363 -1.919 1.00 0.00 H new HETATM 0 H3 NAL A 3 -5.984 3.596 -1.910 1.00 0.00 H new HETATM 0 H1 NAL A 3 -3.028 2.098 0.865 1.00 0.00 H new HETATM 75 C1 NAL A 4 -0.488 0.598 4.724 1.00 0.00 C HETATM 76 C2 NAL A 4 -0.521 1.939 4.297 1.00 0.00 C HETATM 77 C3 NAL A 4 -0.249 2.972 5.218 1.00 0.00 C HETATM 78 C4 NAL A 4 0.124 2.657 6.539 1.00 0.00 C HETATM 79 C4A NAL A 4 0.195 1.313 6.956 1.00 0.00 C HETATM 80 C5 NAL A 4 0.591 0.980 8.265 1.00 0.00 C HETATM 81 C6 NAL A 4 0.566 -0.361 8.691 1.00 0.00 C HETATM 82 C7 NAL A 4 0.168 -1.374 7.805 1.00 0.00 C HETATM 83 C8 NAL A 4 -0.153 -1.060 6.475 1.00 0.00 C HETATM 84 C8A NAL A 4 -0.145 0.283 6.050 1.00 0.00 C HETATM 85 C9 NAL A 4 -0.861 2.246 2.852 1.00 0.00 C HETATM 86 CA NAL A 4 0.130 3.139 2.066 1.00 0.00 C HETATM 87 C NAL A 4 1.560 2.577 1.902 1.00 0.00 C HETATM 88 N NAL A 4 -0.479 3.367 0.746 1.00 0.00 N HETATM 89 O NAL A 4 2.288 3.052 1.026 1.00 0.00 O HETATM 0 HA NAL A 4 0.279 4.052 2.642 1.00 0.00 H new HETATM 0 H92 NAL A 4 -0.958 1.300 2.320 1.00 0.00 H new HETATM 0 H91 NAL A 4 -1.839 2.726 2.830 1.00 0.00 H new HETATM 0 H8 NAL A 4 -0.408 -1.854 5.773 1.00 0.00 H new HETATM 0 H7 NAL A 4 0.108 -2.406 8.150 1.00 0.00 H new HETATM 0 H6 NAL A 4 0.856 -0.613 9.711 1.00 0.00 H new HETATM 0 H5 NAL A 4 0.918 1.762 8.950 1.00 0.00 H new HETATM 0 H4 NAL A 4 0.359 3.456 7.242 1.00 0.00 H new HETATM 0 H3 NAL A 4 -0.327 4.014 4.907 1.00 0.00 H new HETATM 0 H1 NAL A 4 -0.730 -0.200 4.022 1.00 0.00 H new ATOM 101 N ARG A 5 1.985 1.614 2.738 1.00 0.00 N ATOM 102 CA ARG A 5 3.240 0.823 2.583 1.00 0.00 C ATOM 103 C ARG A 5 3.304 0.007 1.270 1.00 0.00 C ATOM 104 O ARG A 5 4.257 -0.744 1.061 1.00 0.00 O ATOM 105 CB ARG A 5 3.540 -0.061 3.837 1.00 0.00 C ATOM 106 CG ARG A 5 4.325 0.681 4.930 1.00 0.00 C ATOM 107 CD ARG A 5 3.563 1.906 5.414 1.00 0.00 C ATOM 108 NE ARG A 5 4.237 2.571 6.538 1.00 0.00 N ATOM 109 CZ ARG A 5 3.967 3.816 6.968 1.00 0.00 C ATOM 110 NH1 ARG A 5 3.010 4.555 6.389 1.00 0.00 N ATOM 111 NH2 ARG A 5 4.673 4.322 7.987 1.00 0.00 N ATOM 0 H ARG A 5 1.456 1.349 3.569 1.00 0.00 H new ATOM 0 HA ARG A 5 4.038 1.561 2.508 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.599 -0.418 4.255 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.105 -0.940 3.527 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.511 0.010 5.768 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.298 0.983 4.542 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.452 2.611 4.590 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.559 1.610 5.718 1.00 0.00 H new ATOM 0 HE ARG A 5 4.964 2.049 7.028 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.473 4.175 5.609 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.818 5.498 6.728 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.405 3.764 8.427 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.479 5.265 8.323 1.00 0.00 H new ATOM 125 N PHE A 6 2.324 0.187 0.377 1.00 0.00 N ATOM 126 CA PHE A 6 2.221 -0.437 -0.936 1.00 0.00 C ATOM 127 C PHE A 6 1.987 0.628 -2.032 1.00 0.00 C ATOM 128 O PHE A 6 1.799 1.810 -1.732 1.00 0.00 O ATOM 129 CB PHE A 6 1.068 -1.452 -0.907 1.00 0.00 C ATOM 130 CG PHE A 6 0.971 -2.309 0.347 1.00 0.00 C ATOM 131 CD1 PHE A 6 1.953 -3.282 0.593 1.00 0.00 C ATOM 132 CD2 PHE A 6 -0.076 -2.122 1.276 1.00 0.00 C ATOM 133 CE1 PHE A 6 1.897 -4.067 1.760 1.00 0.00 C ATOM 134 CE2 PHE A 6 -0.135 -2.913 2.442 1.00 0.00 C ATOM 135 CZ PHE A 6 0.853 -3.881 2.682 1.00 0.00 C ATOM 0 H PHE A 6 1.539 0.809 0.568 1.00 0.00 H new ATOM 0 HA PHE A 6 3.154 -0.949 -1.173 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.130 -0.911 -1.028 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.168 -2.112 -1.768 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.754 -3.429 -0.116 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.832 -1.373 1.093 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.656 -4.812 1.947 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.939 -2.774 3.149 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.811 -4.484 3.577 1.00 0.00 H new TER 145 PHE A 6