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= -0.0267 (180deg=-0.0267) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.004 -0.028 -3.358 1.00 0.00 N ATOM 2 CA ARG A 1 1.818 0.885 -4.489 1.00 0.00 C ATOM 3 C ARG A 1 0.403 1.502 -4.576 1.00 0.00 C ATOM 4 O ARG A 1 0.114 2.201 -5.547 1.00 0.00 O ATOM 5 CB ARG A 1 2.232 0.174 -5.792 1.00 0.00 C ATOM 6 CG ARG A 1 1.490 -1.143 -6.076 1.00 0.00 C ATOM 7 CD ARG A 1 2.016 -1.764 -7.376 1.00 0.00 C ATOM 8 NE ARG A 1 1.621 -3.176 -7.498 1.00 0.00 N ATOM 9 CZ ARG A 1 2.275 -4.106 -8.218 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.341 -3.796 -8.969 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.856 -5.376 -8.182 1.00 0.00 N ATOM 0 H3 ARG A 1 2.975 -0.400 -3.368 1.00 0.00 H new ATOM 0 HA ARG A 1 2.469 1.744 -4.326 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.067 0.854 -6.628 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.302 -0.030 -5.753 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.631 -1.837 -5.247 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.419 -0.958 -6.158 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.634 -1.203 -8.229 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.103 -1.685 -7.404 1.00 0.00 H new ATOM 0 HE ARG A 1 0.784 -3.474 -6.997 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.677 -2.834 -9.005 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.817 -4.523 -9.504 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.049 -5.631 -7.613 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.344 -6.090 -8.724 1.00 0.00 H new ATOM 25 N ARG A 2 -0.471 1.253 -3.585 1.00 0.00 N ATOM 26 CA ARG A 2 -1.867 1.676 -3.586 1.00 0.00 C ATOM 27 C ARG A 2 -2.081 3.001 -2.837 1.00 0.00 C ATOM 28 O ARG A 2 -2.596 3.936 -3.449 1.00 0.00 O ATOM 29 CB ARG A 2 -2.758 0.589 -2.956 1.00 0.00 C ATOM 30 CG ARG A 2 -2.563 -0.824 -3.520 1.00 0.00 C ATOM 31 CD ARG A 2 -3.501 -1.793 -2.793 1.00 0.00 C ATOM 32 NE ARG A 2 -3.147 -3.191 -3.071 1.00 0.00 N ATOM 33 CZ ARG A 2 -3.660 -4.258 -2.437 1.00 0.00 C ATOM 34 NH1 ARG A 2 -4.620 -4.131 -1.511 1.00 0.00 N ATOM 35 NH2 ARG A 2 -3.200 -5.478 -2.733 1.00 0.00 N ATOM 0 H ARG A 2 -0.211 0.738 -2.744 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.145 1.831 -4.628 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.569 0.564 -1.883 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.801 0.875 -3.089 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.771 -0.833 -4.590 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.527 -1.139 -3.394 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.454 -1.611 -1.719 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.529 -1.608 -3.103 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.458 -3.365 -3.803 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.979 -3.207 -1.272 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.992 -4.959 -1.045 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.467 -5.591 -3.434 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.582 -6.296 -2.258 1.00 0.00 H new HETATM 49 C1 NAL A 3 -3.696 1.738 0.410 1.00 0.00 C HETATM 50 C2 NAL A 3 -4.336 2.787 -0.281 1.00 0.00 C HETATM 51 C3 NAL A 3 -5.630 2.571 -0.794 1.00 0.00 C HETATM 52 C4 NAL A 3 -6.267 1.327 -0.634 1.00 0.00 C HETATM 53 C4A NAL A 3 -5.614 0.280 0.040 1.00 0.00 C HETATM 54 C5 NAL A 3 -6.241 -0.971 0.198 1.00 0.00 C HETATM 55 C6 NAL A 3 -5.578 -2.011 0.873 1.00 0.00 C HETATM 56 C7 NAL A 3 -4.284 -1.807 1.384 1.00 0.00 C HETATM 57 C8 NAL A 3 -3.657 -0.559 1.231 1.00 0.00 C HETATM 58 C8A NAL A 3 -4.321 0.487 0.563 1.00 0.00 C HETATM 59 C9 NAL A 3 -3.671 4.151 -0.491 1.00 0.00 C HETATM 60 CA NAL A 3 -2.129 4.206 -0.678 1.00 0.00 C HETATM 61 C NAL A 3 -1.443 4.322 0.705 1.00 0.00 C HETATM 62 N NAL A 3 -1.717 3.087 -1.538 1.00 0.00 N HETATM 63 O NAL A 3 -1.758 5.277 1.418 1.00 0.00 O HETATM 0 HA NAL A 3 -1.797 5.098 -1.208 1.00 0.00 H new HETATM 0 H92 NAL A 3 -4.127 4.610 -1.368 1.00 0.00 H new HETATM 0 H91 NAL A 3 -3.923 4.777 0.365 1.00 0.00 H new HETATM 0 H8 NAL A 3 -2.655 -0.401 1.630 1.00 0.00 H new HETATM 0 H7 NAL A 3 -3.767 -2.617 1.899 1.00 0.00 H new HETATM 0 H6 NAL A 3 -6.068 -2.976 1.000 1.00 0.00 H new HETATM 0 H5 NAL A 3 -7.241 -1.133 -0.203 1.00 0.00 H new HETATM 0 H4 NAL A 3 -7.270 1.174 -1.034 1.00 0.00 H new HETATM 0 H3 NAL A 3 -6.143 3.376 -1.320 1.00 0.00 H new HETATM 0 H1 NAL A 3 -2.704 1.898 0.831 1.00 0.00 H new HETATM 75 C1 NAL A 4 -0.491 0.169 4.254 1.00 0.00 C HETATM 76 C2 NAL A 4 -0.415 1.568 4.401 1.00 0.00 C HETATM 77 C3 NAL A 4 0.186 2.117 5.550 1.00 0.00 C HETATM 78 C4 NAL A 4 0.711 1.270 6.543 1.00 0.00 C HETATM 79 C4A NAL A 4 0.621 -0.129 6.403 1.00 0.00 C HETATM 80 C5 NAL A 4 1.126 -0.982 7.403 1.00 0.00 C HETATM 81 C6 NAL A 4 1.016 -2.377 7.262 1.00 0.00 C HETATM 82 C7 NAL A 4 0.399 -2.925 6.124 1.00 0.00 C HETATM 83 C8 NAL A 4 -0.102 -2.077 5.121 1.00 0.00 C HETATM 84 C8A NAL A 4 0.010 -0.680 5.256 1.00 0.00 C HETATM 85 C9 NAL A 4 -1.013 2.461 3.326 1.00 0.00 C HETATM 86 CA NAL A 4 -0.057 3.365 2.512 1.00 0.00 C HETATM 87 C NAL A 4 1.406 2.923 2.619 1.00 0.00 C HETATM 88 N NAL A 4 -0.541 3.411 1.120 1.00 0.00 N HETATM 89 O NAL A 4 2.219 3.674 3.156 1.00 0.00 O HETATM 0 HA NAL A 4 -0.067 4.372 2.929 1.00 0.00 H new HETATM 0 H92 NAL A 4 -1.548 1.823 2.622 1.00 0.00 H new HETATM 0 H91 NAL A 4 -1.755 3.103 3.801 1.00 0.00 H new HETATM 0 H8 NAL A 4 -0.578 -2.502 4.237 1.00 0.00 H new HETATM 0 H7 NAL A 4 0.309 -4.006 6.019 1.00 0.00 H new HETATM 0 H6 NAL A 4 1.410 -3.035 8.037 1.00 0.00 H new HETATM 0 H5 NAL A 4 1.603 -0.560 8.288 1.00 0.00 H new HETATM 0 H4 NAL A 4 1.189 1.698 7.424 1.00 0.00 H new HETATM 0 H3 NAL A 4 0.244 3.199 5.670 1.00 0.00 H new HETATM 0 H1 NAL A 4 -0.941 -0.258 3.358 1.00 0.00 H new ATOM 101 N ARG A 5 1.744 1.732 2.109 1.00 0.00 N ATOM 102 CA ARG A 5 3.116 1.223 2.053 1.00 0.00 C ATOM 103 C ARG A 5 3.297 0.310 0.833 1.00 0.00 C ATOM 104 O ARG A 5 4.422 0.118 0.372 1.00 0.00 O ATOM 105 CB ARG A 5 3.541 0.649 3.427 1.00 0.00 C ATOM 106 CG ARG A 5 4.064 -0.792 3.521 1.00 0.00 C ATOM 107 CD ARG A 5 2.990 -1.849 3.238 1.00 0.00 C ATOM 108 NE ARG A 5 3.157 -3.034 4.094 1.00 0.00 N ATOM 109 CZ ARG A 5 4.088 -3.992 3.949 1.00 0.00 C ATOM 110 NH1 ARG A 5 4.954 -3.987 2.926 1.00 0.00 N ATOM 111 NH2 ARG A 5 4.156 -4.975 4.854 1.00 0.00 N ATOM 0 H ARG A 5 1.059 1.086 1.718 1.00 0.00 H new ATOM 0 HA ARG A 5 3.828 2.031 1.882 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.315 1.303 3.828 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.681 0.727 4.093 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.884 -0.920 2.815 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.473 -0.958 4.518 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.002 -1.418 3.401 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.039 -2.146 2.190 1.00 0.00 H new ATOM 0 HE ARG A 5 2.504 -3.138 4.871 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.917 -3.242 2.230 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.650 -4.728 2.843 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.507 -4.990 5.640 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.857 -5.709 4.758 1.00 0.00 H new ATOM 125 N PHE A 6 2.182 -0.193 0.280 1.00 0.00 N ATOM 126 CA PHE A 6 2.116 -0.797 -1.040 1.00 0.00 C ATOM 127 C PHE A 6 2.042 0.342 -2.075 1.00 0.00 C ATOM 128 O PHE A 6 1.980 1.525 -1.729 1.00 0.00 O ATOM 129 CB PHE A 6 0.874 -1.701 -1.142 1.00 0.00 C ATOM 130 CG PHE A 6 0.727 -2.735 -0.038 1.00 0.00 C ATOM 131 CD1 PHE A 6 1.780 -3.626 0.250 1.00 0.00 C ATOM 132 CD2 PHE A 6 -0.470 -2.812 0.699 1.00 0.00 C ATOM 133 CE1 PHE A 6 1.644 -4.570 1.283 1.00 0.00 C ATOM 134 CE2 PHE A 6 -0.608 -3.761 1.727 1.00 0.00 C ATOM 135 CZ PHE A 6 0.451 -4.635 2.024 1.00 0.00 C ATOM 0 H PHE A 6 1.282 -0.186 0.760 1.00 0.00 H new ATOM 0 HA PHE A 6 2.995 -1.414 -1.225 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.014 -1.070 -1.146 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.901 -2.219 -2.101 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.694 -3.584 -0.324 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.285 -2.140 0.474 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.456 -5.245 1.507 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.529 -3.818 2.289 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.349 -5.356 2.821 1.00 0.00 H new TER 145 PHE A 6