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+ -169:sc= 0 (180deg=-0.255) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.845 -0.316 -3.349 1.00 0.00 N ATOM 2 CA ARG A 1 1.692 0.452 -4.586 1.00 0.00 C ATOM 3 C ARG A 1 0.418 1.324 -4.662 1.00 0.00 C ATOM 4 O ARG A 1 0.171 1.897 -5.724 1.00 0.00 O ATOM 5 CB ARG A 1 1.704 -0.528 -5.778 1.00 0.00 C ATOM 6 CG ARG A 1 2.965 -1.401 -5.868 1.00 0.00 C ATOM 7 CD ARG A 1 2.923 -2.239 -7.152 1.00 0.00 C ATOM 8 NE ARG A 1 4.086 -3.133 -7.257 1.00 0.00 N ATOM 9 CZ ARG A 1 4.148 -4.404 -6.823 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.111 -4.997 -6.214 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.277 -5.099 -7.003 1.00 0.00 N ATOM 0 H3 ARG A 1 2.803 -0.719 -3.307 1.00 0.00 H new ATOM 0 HA ARG A 1 2.528 1.151 -4.613 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.831 -1.177 -5.708 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.604 0.041 -6.702 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.855 -0.772 -5.862 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.030 -2.054 -4.998 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.007 -2.830 -7.171 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.894 -1.577 -8.018 1.00 0.00 H new ATOM 0 HE ARG A 1 4.923 -2.754 -7.700 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.243 -4.482 -6.068 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.190 -5.963 -5.896 1.00 0.00 H new ATOM 0 HH21 ARG A 1 6.076 -4.664 -7.464 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.339 -6.064 -6.679 1.00 0.00 H new ATOM 25 N ARG A 2 -0.389 1.434 -3.589 1.00 0.00 N ATOM 26 CA ARG A 2 -1.729 2.015 -3.660 1.00 0.00 C ATOM 27 C ARG A 2 -1.915 3.281 -2.813 1.00 0.00 C ATOM 28 O ARG A 2 -2.250 4.315 -3.390 1.00 0.00 O ATOM 29 CB ARG A 2 -2.795 0.959 -3.302 1.00 0.00 C ATOM 30 CG ARG A 2 -2.721 -0.348 -4.106 1.00 0.00 C ATOM 31 CD ARG A 2 -1.899 -1.430 -3.394 1.00 0.00 C ATOM 32 NE ARG A 2 -1.805 -2.637 -4.222 1.00 0.00 N ATOM 33 CZ ARG A 2 -1.484 -3.867 -3.785 1.00 0.00 C ATOM 34 NH1 ARG A 2 -1.218 -4.110 -2.494 1.00 0.00 N ATOM 35 NH2 ARG A 2 -1.431 -4.876 -4.662 1.00 0.00 N ATOM 0 H ARG A 2 -0.124 1.121 -2.655 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.858 2.334 -4.694 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.704 0.720 -2.242 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.782 1.399 -3.446 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.730 -0.720 -4.282 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.281 -0.146 -5.082 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.900 -1.052 -3.178 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.361 -1.674 -2.437 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.001 -2.534 -5.218 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.256 -3.351 -1.814 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.977 -5.054 -2.192 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.633 -4.706 -5.647 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.189 -5.815 -4.345 1.00 0.00 H new HETATM 49 C1 NAL A 3 -4.094 1.923 -0.018 1.00 0.00 C HETATM 50 C2 NAL A 3 -4.486 3.081 -0.723 1.00 0.00 C HETATM 51 C3 NAL A 3 -5.600 3.017 -1.584 1.00 0.00 C HETATM 52 C4 NAL A 3 -6.301 1.812 -1.757 1.00 0.00 C HETATM 53 C4A NAL A 3 -5.891 0.653 -1.073 1.00 0.00 C HETATM 54 C5 NAL A 3 -6.572 -0.564 -1.266 1.00 0.00 C HETATM 55 C6 NAL A 3 -6.148 -1.722 -0.592 1.00 0.00 C HETATM 56 C7 NAL A 3 -5.044 -1.666 0.277 1.00 0.00 C HETATM 57 C8 NAL A 3 -4.363 -0.452 0.475 1.00 0.00 C HETATM 58 C8A NAL A 3 -4.785 0.710 -0.198 1.00 0.00 C HETATM 59 C9 NAL A 3 -3.709 4.391 -0.608 1.00 0.00 C HETATM 60 CA NAL A 3 -2.157 4.306 -0.584 1.00 0.00 C HETATM 61 C NAL A 3 -1.633 4.221 0.866 1.00 0.00 C HETATM 62 N NAL A 3 -1.727 3.220 -1.481 1.00 0.00 N HETATM 63 O NAL A 3 -2.101 4.987 1.709 1.00 0.00 O HETATM 0 HA NAL A 3 -1.703 5.218 -0.973 1.00 0.00 H new HETATM 0 H92 NAL A 3 -3.998 5.028 -1.444 1.00 0.00 H new HETATM 0 H91 NAL A 3 -4.032 4.895 0.303 1.00 0.00 H new HETATM 0 H8 NAL A 3 -3.508 -0.411 1.150 1.00 0.00 H new HETATM 0 H7 NAL A 3 -4.716 -2.565 0.798 1.00 0.00 H new HETATM 0 H6 NAL A 3 -6.675 -2.664 -0.743 1.00 0.00 H new HETATM 0 H5 NAL A 3 -7.429 -0.608 -1.939 1.00 0.00 H new HETATM 0 H4 NAL A 3 -7.164 1.775 -2.422 1.00 0.00 H new HETATM 0 H3 NAL A 3 -5.920 3.910 -2.120 1.00 0.00 H new HETATM 0 H1 NAL A 3 -3.250 1.968 0.671 1.00 0.00 H new HETATM 75 C1 NAL A 4 -0.081 -0.186 4.278 1.00 0.00 C HETATM 76 C2 NAL A 4 -0.480 1.165 4.322 1.00 0.00 C HETATM 77 C3 NAL A 4 -0.312 1.903 5.509 1.00 0.00 C HETATM 78 C4 NAL A 4 0.282 1.305 6.635 1.00 0.00 C HETATM 79 C4A NAL A 4 0.711 -0.034 6.582 1.00 0.00 C HETATM 80 C5 NAL A 4 1.337 -0.629 7.695 1.00 0.00 C HETATM 81 C6 NAL A 4 1.771 -1.964 7.632 1.00 0.00 C HETATM 82 C7 NAL A 4 1.582 -2.711 6.457 1.00 0.00 C HETATM 83 C8 NAL A 4 0.957 -2.122 5.344 1.00 0.00 C HETATM 84 C8A NAL A 4 0.521 -0.785 5.401 1.00 0.00 C HETATM 85 C9 NAL A 4 -1.046 1.830 3.077 1.00 0.00 C HETATM 86 CA NAL A 4 -0.270 3.063 2.568 1.00 0.00 C HETATM 87 C NAL A 4 1.245 2.860 2.683 1.00 0.00 C HETATM 88 N NAL A 4 -0.684 3.324 1.184 1.00 0.00 N HETATM 89 O NAL A 4 1.902 3.576 3.438 1.00 0.00 O HETATM 0 HA NAL A 4 -0.504 3.929 3.187 1.00 0.00 H new HETATM 0 H92 NAL A 4 -1.083 1.091 2.277 1.00 0.00 H new HETATM 0 H91 NAL A 4 -2.074 2.129 3.282 1.00 0.00 H new HETATM 0 H8 NAL A 4 0.810 -2.703 4.434 1.00 0.00 H new HETATM 0 H7 NAL A 4 1.920 -3.746 6.409 1.00 0.00 H new HETATM 0 H6 NAL A 4 2.255 -2.421 8.496 1.00 0.00 H new HETATM 0 H5 NAL A 4 1.485 -0.052 8.608 1.00 0.00 H new HETATM 0 H4 NAL A 4 0.410 1.881 7.552 1.00 0.00 H new HETATM 0 H3 NAL A 4 -0.643 2.940 5.556 1.00 0.00 H new HETATM 0 H1 NAL A 4 -0.239 -0.769 3.371 1.00 0.00 H new ATOM 101 N ARG A 5 1.779 1.879 1.949 1.00 0.00 N ATOM 102 CA ARG A 5 3.167 1.416 2.001 1.00 0.00 C ATOM 103 C ARG A 5 3.425 0.498 0.796 1.00 0.00 C ATOM 104 O ARG A 5 4.556 0.413 0.319 1.00 0.00 O ATOM 105 CB ARG A 5 3.422 0.770 3.383 1.00 0.00 C ATOM 106 CG ARG A 5 4.483 -0.332 3.511 1.00 0.00 C ATOM 107 CD ARG A 5 3.957 -1.704 3.060 1.00 0.00 C ATOM 108 NE ARG A 5 4.571 -2.796 3.831 1.00 0.00 N ATOM 109 CZ ARG A 5 5.742 -3.396 3.558 1.00 0.00 C ATOM 110 NH1 ARG A 5 6.484 -3.049 2.497 1.00 0.00 N ATOM 111 NH2 ARG A 5 6.181 -4.363 4.371 1.00 0.00 N ATOM 0 H ARG A 5 1.225 1.360 1.268 1.00 0.00 H new ATOM 0 HA ARG A 5 3.885 2.232 1.915 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.694 1.569 4.073 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.476 0.356 3.731 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.355 -0.065 2.913 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.815 -0.395 4.547 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.874 -1.737 3.179 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.165 -1.844 1.999 1.00 0.00 H new ATOM 0 HE ARG A 5 4.060 -3.129 4.649 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.164 -2.311 1.870 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.369 -3.523 2.316 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.629 -4.635 5.184 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.068 -4.828 4.178 1.00 0.00 H new ATOM 125 N PHE A 6 2.361 -0.137 0.279 1.00 0.00 N ATOM 126 CA PHE A 6 2.327 -0.831 -0.999 1.00 0.00 C ATOM 127 C PHE A 6 2.071 0.188 -2.129 1.00 0.00 C ATOM 128 O PHE A 6 2.096 1.400 -1.908 1.00 0.00 O ATOM 129 CB PHE A 6 1.244 -1.924 -0.930 1.00 0.00 C ATOM 130 CG PHE A 6 1.468 -2.954 0.165 1.00 0.00 C ATOM 131 CD1 PHE A 6 2.676 -3.680 0.219 1.00 0.00 C ATOM 132 CD2 PHE A 6 0.470 -3.194 1.130 1.00 0.00 C ATOM 133 CE1 PHE A 6 2.891 -4.623 1.238 1.00 0.00 C ATOM 134 CE2 PHE A 6 0.681 -4.149 2.140 1.00 0.00 C ATOM 135 CZ PHE A 6 1.894 -4.858 2.200 1.00 0.00 C ATOM 0 H PHE A 6 1.467 -0.177 0.769 1.00 0.00 H new ATOM 0 HA PHE A 6 3.280 -1.313 -1.214 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.275 -1.450 -0.775 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.198 -2.436 -1.891 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.439 -3.510 -0.526 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.459 -2.644 1.094 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.823 -5.167 1.282 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.090 -4.339 2.872 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.059 -5.582 2.984 1.00 0.00 H new TER 145 PHE A 6