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= -0.0596 (180deg=-0.0596) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.929 0.108 -3.257 1.00 0.00 N ATOM 2 CA ARG A 1 1.714 1.028 -4.385 1.00 0.00 C ATOM 3 C ARG A 1 0.365 1.767 -4.274 1.00 0.00 C ATOM 4 O ARG A 1 0.214 2.852 -4.834 1.00 0.00 O ATOM 5 CB ARG A 1 1.813 0.211 -5.692 1.00 0.00 C ATOM 6 CG ARG A 1 1.545 0.992 -6.995 1.00 0.00 C ATOM 7 CD ARG A 1 0.083 0.882 -7.460 1.00 0.00 C ATOM 8 NE ARG A 1 -0.164 1.672 -8.677 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.761 2.877 -8.740 1.00 0.00 C ATOM 10 NH1 ARG A 1 -1.179 3.524 -7.642 1.00 0.00 N ATOM 11 NH2 ARG A 1 -0.945 3.449 -9.935 1.00 0.00 N ATOM 0 H3 ARG A 1 2.846 -0.369 -3.368 1.00 0.00 H new ATOM 0 HA ARG A 1 2.479 1.805 -4.376 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.810 -0.225 -5.751 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.106 -0.617 -5.635 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.796 2.042 -6.843 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.201 0.617 -7.780 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.161 -0.163 -7.650 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.578 1.224 -6.664 1.00 0.00 H new ATOM 0 HE ARG A 1 0.148 1.267 -9.560 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -1.048 3.104 -6.722 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.628 4.436 -7.727 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -0.635 2.972 -10.782 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.396 4.362 -10.000 1.00 0.00 H new ATOM 25 N ARG A 2 -0.604 1.178 -3.557 1.00 0.00 N ATOM 26 CA ARG A 2 -2.005 1.578 -3.524 1.00 0.00 C ATOM 27 C ARG A 2 -2.229 2.980 -2.930 1.00 0.00 C ATOM 28 O ARG A 2 -2.755 3.845 -3.628 1.00 0.00 O ATOM 29 CB ARG A 2 -2.823 0.507 -2.775 1.00 0.00 C ATOM 30 CG ARG A 2 -2.624 -0.935 -3.277 1.00 0.00 C ATOM 31 CD ARG A 2 -3.253 -1.936 -2.300 1.00 0.00 C ATOM 32 NE ARG A 2 -3.303 -3.286 -2.882 1.00 0.00 N ATOM 33 CZ ARG A 2 -2.429 -4.284 -2.660 1.00 0.00 C ATOM 34 NH1 ARG A 2 -1.394 -4.150 -1.820 1.00 0.00 N ATOM 35 NH2 ARG A 2 -2.597 -5.447 -3.299 1.00 0.00 N ATOM 0 H ARG A 2 -0.416 0.373 -2.959 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.351 1.649 -4.555 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.562 0.546 -1.717 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.881 0.760 -2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.074 -1.048 -4.263 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.560 -1.145 -3.387 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.677 -1.957 -1.375 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.261 -1.611 -2.041 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.077 -3.485 -3.516 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.250 -3.270 -1.325 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.750 -4.928 -1.675 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.379 -5.567 -3.943 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.943 -6.214 -3.142 1.00 0.00 H new HETATM 49 C1 NAL A 3 -4.231 2.228 0.155 1.00 0.00 C HETATM 50 C2 NAL A 3 -4.533 3.264 -0.725 1.00 0.00 C HETATM 51 C3 NAL A 3 -5.599 3.093 -1.664 1.00 0.00 C HETATM 52 C4 NAL A 3 -6.309 1.895 -1.704 1.00 0.00 C HETATM 53 C4A NAL A 3 -5.971 0.840 -0.826 1.00 0.00 C HETATM 54 C5 NAL A 3 -6.670 -0.396 -0.897 1.00 0.00 C HETATM 55 C6 NAL A 3 -6.322 -1.441 -0.047 1.00 0.00 C HETATM 56 C7 NAL A 3 -5.268 -1.269 0.896 1.00 0.00 C HETATM 57 C8 NAL A 3 -4.590 -0.060 0.969 1.00 0.00 C HETATM 58 C8A NAL A 3 -4.943 1.007 0.097 1.00 0.00 C HETATM 59 C9 NAL A 3 -3.709 4.547 -0.758 1.00 0.00 C HETATM 60 CA NAL A 3 -2.166 4.370 -0.842 1.00 0.00 C HETATM 61 C NAL A 3 -1.509 4.286 0.558 1.00 0.00 C HETATM 62 N NAL A 3 -1.844 3.191 -1.660 1.00 0.00 N HETATM 63 O NAL A 3 -1.898 5.018 1.470 1.00 0.00 O HETATM 0 HA NAL A 3 -1.750 5.256 -1.322 1.00 0.00 H new HETATM 0 H92 NAL A 3 -4.033 5.140 -1.613 1.00 0.00 H new HETATM 0 H91 NAL A 3 -3.939 5.125 0.137 1.00 0.00 H new HETATM 0 H8 NAL A 3 -3.787 0.072 1.694 1.00 0.00 H new HETATM 0 H7 NAL A 3 -4.994 -2.088 1.561 1.00 0.00 H new HETATM 0 H6 NAL A 3 -6.855 -2.390 -0.102 1.00 0.00 H new HETATM 0 H5 NAL A 3 -7.478 -0.525 -1.617 1.00 0.00 H new HETATM 0 H4 NAL A 3 -7.127 1.771 -2.414 1.00 0.00 H new HETATM 0 H3 NAL A 3 -5.856 3.901 -2.349 1.00 0.00 H new HETATM 0 H1 NAL A 3 -3.440 2.359 0.894 1.00 0.00 H new HETATM 75 C1 NAL A 4 0.024 0.069 4.167 1.00 0.00 C HETATM 76 C2 NAL A 4 -0.491 1.368 3.999 1.00 0.00 C HETATM 77 C3 NAL A 4 -0.661 2.199 5.125 1.00 0.00 C HETATM 78 C4 NAL A 4 -0.324 1.730 6.403 1.00 0.00 C HETATM 79 C4A NAL A 4 0.198 0.430 6.566 1.00 0.00 C HETATM 80 C5 NAL A 4 0.561 -0.041 7.845 1.00 0.00 C HETATM 81 C6 NAL A 4 1.100 -1.326 7.996 1.00 0.00 C HETATM 82 C7 NAL A 4 1.287 -2.152 6.869 1.00 0.00 C HETATM 83 C8 NAL A 4 0.928 -1.689 5.595 1.00 0.00 C HETATM 84 C8A NAL A 4 0.378 -0.399 5.443 1.00 0.00 C HETATM 85 C9 NAL A 4 -0.837 1.878 2.611 1.00 0.00 C HETATM 86 CA NAL A 4 0.058 2.997 2.033 1.00 0.00 C HETATM 87 C NAL A 4 1.522 2.564 1.789 1.00 0.00 C HETATM 88 N NAL A 4 -0.534 3.379 0.746 1.00 0.00 N HETATM 89 O NAL A 4 2.140 3.029 0.833 1.00 0.00 O HETATM 0 HA NAL A 4 0.097 3.811 2.756 1.00 0.00 H new HETATM 0 H92 NAL A 4 -0.810 1.033 1.923 1.00 0.00 H new HETATM 0 H91 NAL A 4 -1.864 2.241 2.630 1.00 0.00 H new HETATM 0 H8 NAL A 4 1.074 -2.326 4.722 1.00 0.00 H new HETATM 0 H7 NAL A 4 1.710 -3.149 6.988 1.00 0.00 H new HETATM 0 H6 NAL A 4 1.375 -1.687 8.987 1.00 0.00 H new HETATM 0 H5 NAL A 4 0.422 0.596 8.718 1.00 0.00 H new HETATM 0 H4 NAL A 4 -0.466 2.372 7.273 1.00 0.00 H new HETATM 0 H3 NAL A 4 -1.055 3.208 5.002 1.00 0.00 H new HETATM 0 H1 NAL A 4 0.149 -0.579 3.300 1.00 0.00 H new ATOM 101 N ARG A 5 2.092 1.693 2.643 1.00 0.00 N ATOM 102 CA ARG A 5 3.370 0.998 2.411 1.00 0.00 C ATOM 103 C ARG A 5 3.337 0.107 1.126 1.00 0.00 C ATOM 104 O ARG A 5 4.363 -0.463 0.780 1.00 0.00 O ATOM 105 CB ARG A 5 3.827 0.187 3.657 1.00 0.00 C ATOM 106 CG ARG A 5 4.434 1.043 4.787 1.00 0.00 C ATOM 107 CD ARG A 5 3.486 2.114 5.338 1.00 0.00 C ATOM 108 NE ARG A 5 4.099 2.876 6.437 1.00 0.00 N ATOM 109 CZ ARG A 5 4.058 4.214 6.587 1.00 0.00 C ATOM 110 NH1 ARG A 5 3.426 5.012 5.714 1.00 0.00 N ATOM 111 NH2 ARG A 5 4.669 4.769 7.640 1.00 0.00 N ATOM 0 H ARG A 5 1.664 1.448 3.536 1.00 0.00 H new ATOM 0 HA ARG A 5 4.116 1.774 2.239 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.972 -0.361 4.052 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.563 -0.554 3.343 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.737 0.387 5.603 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.337 1.528 4.416 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.204 2.796 4.536 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.570 1.641 5.691 1.00 0.00 H new ATOM 0 HE ARG A 5 4.600 2.344 7.149 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.955 4.610 4.904 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.416 6.021 5.860 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.157 4.180 8.315 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.647 5.781 7.768 1.00 0.00 H new ATOM 125 N PHE A 6 2.195 0.032 0.427 1.00 0.00 N ATOM 126 CA PHE A 6 2.039 -0.593 -0.898 1.00 0.00 C ATOM 127 C PHE A 6 2.086 0.503 -1.987 1.00 0.00 C ATOM 128 O PHE A 6 2.207 1.692 -1.691 1.00 0.00 O ATOM 129 CB PHE A 6 0.685 -1.329 -0.971 1.00 0.00 C ATOM 130 CG PHE A 6 0.162 -1.971 0.306 1.00 0.00 C ATOM 131 CD1 PHE A 6 0.920 -2.958 0.991 1.00 0.00 C ATOM 132 CD2 PHE A 6 -1.075 -1.575 0.823 1.00 0.00 C ATOM 133 CE1 PHE A 6 0.444 -3.503 2.184 1.00 0.00 C ATOM 134 CE2 PHE A 6 -1.565 -2.139 2.026 1.00 0.00 C ATOM 135 CZ PHE A 6 -0.807 -3.080 2.715 1.00 0.00 C ATOM 0 H PHE A 6 1.320 0.419 0.781 1.00 0.00 H new ATOM 0 HA PHE A 6 2.846 -1.308 -1.059 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.065 -0.619 -1.322 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.766 -2.108 -1.729 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.866 -3.287 0.588 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.661 -0.833 0.301 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.026 -4.248 2.706 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.529 -1.838 2.409 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.166 -3.488 3.648 1.00 0.00 H new TER 145 PHE A 6