USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 58 hydrogens (0 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 Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.780 -10.216 -0.343 1.00 0.00 N ATOM 2 CA ARG A 1 0.954 -8.981 -0.550 1.00 0.00 C ATOM 3 C ARG A 1 1.851 -7.748 -0.705 1.00 0.00 C ATOM 4 O ARG A 1 2.446 -7.272 0.277 1.00 0.00 O ATOM 5 CB ARG A 1 -0.087 -8.870 0.591 1.00 0.00 C ATOM 6 CG ARG A 1 -1.153 -7.776 0.307 1.00 0.00 C ATOM 7 CD ARG A 1 -2.263 -7.684 1.371 1.00 0.00 C ATOM 8 NE ARG A 1 -3.230 -8.821 1.278 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.402 -8.911 1.909 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.128 -9.970 1.686 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.847 -8.023 2.782 1.00 0.00 N ATOM 0 H1 ARG A 1 1.153 -11.040 -0.240 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.405 -10.357 -1.162 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.355 -10.109 0.517 1.00 0.00 H new ATOM 0 HA ARG A 1 0.395 -9.045 -1.483 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.582 -9.832 0.724 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.424 -8.643 1.526 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.655 -6.809 0.234 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.610 -7.973 -0.663 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.813 -7.673 2.364 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.799 -6.742 1.254 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.969 -9.601 0.675 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.794 -10.692 1.048 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.030 -10.076 2.149 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.282 -7.205 3.010 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.755 -8.156 3.227 1.00 0.00 H new ATOM 26 N ALA A 2 1.934 -7.178 -1.927 1.00 0.00 N ATOM 27 CA ALA A 2 2.815 -6.017 -2.224 1.00 0.00 C ATOM 28 C ALA A 2 2.096 -4.655 -2.014 1.00 0.00 C ATOM 29 O ALA A 2 1.640 -4.001 -2.937 1.00 0.00 O ATOM 30 CB ALA A 2 3.337 -6.212 -3.667 1.00 0.00 C ATOM 0 H ALA A 2 1.399 -7.503 -2.732 1.00 0.00 H new ATOM 0 HA ALA A 2 3.652 -5.982 -1.526 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.991 -5.381 -3.933 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.894 -7.147 -3.729 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.494 -6.245 -4.357 1.00 0.00 H new ATOM 36 N CYS A 3 1.970 -4.262 -0.719 1.00 0.00 N ATOM 37 CA CYS A 3 1.421 -2.950 -0.266 1.00 0.00 C ATOM 38 C CYS A 3 -0.084 -2.670 -0.576 1.00 0.00 C ATOM 39 O CYS A 3 -0.663 -3.118 -1.576 1.00 0.00 O ATOM 40 CB CYS A 3 2.364 -1.804 -0.758 1.00 0.00 C ATOM 41 SG CYS A 3 2.024 -0.207 -0.002 1.00 0.00 S ATOM 0 H CYS A 3 2.253 -4.859 0.058 1.00 0.00 H new ATOM 0 HA CYS A 3 1.411 -2.994 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.397 -2.082 -0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.272 -1.710 -1.840 1.00 0.00 H new ATOM 46 N ARG A 4 -0.722 -1.875 0.304 1.00 0.00 N ATOM 47 CA ARG A 4 -2.040 -1.203 -0.004 1.00 0.00 C ATOM 48 C ARG A 4 -1.996 -0.126 -1.136 1.00 0.00 C ATOM 49 O ARG A 4 -2.751 -0.237 -2.113 1.00 0.00 O ATOM 50 CB ARG A 4 -2.656 -0.592 1.307 1.00 0.00 C ATOM 51 CG ARG A 4 -3.268 -1.594 2.326 1.00 0.00 C ATOM 52 CD ARG A 4 -3.827 -0.946 3.602 1.00 0.00 C ATOM 53 NE ARG A 4 -5.090 -0.187 3.285 1.00 0.00 N ATOM 54 CZ ARG A 4 -5.682 0.668 4.130 1.00 0.00 C ATOM 55 NH1 ARG A 4 -6.664 1.431 3.703 1.00 0.00 N ATOM 56 NH2 ARG A 4 -5.330 0.791 5.368 1.00 0.00 N ATOM 0 H ARG A 4 -0.363 -1.670 1.237 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.677 -1.996 -0.397 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.877 -0.023 1.815 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.432 0.117 1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.068 -2.148 1.835 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.504 -2.319 2.607 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.032 -1.713 4.349 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.086 -0.272 4.032 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.520 -0.333 2.372 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.972 1.370 2.732 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.118 2.083 4.342 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.570 0.222 5.741 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.812 1.457 5.972 1.00 0.00 H new ATOM 70 N PHE A 5 -1.159 0.941 -0.977 1.00 0.00 N ATOM 71 CA PHE A 5 -0.880 1.895 -2.085 1.00 0.00 C ATOM 72 C PHE A 5 0.533 2.558 -1.890 1.00 0.00 C ATOM 73 O PHE A 5 1.432 2.262 -2.681 1.00 0.00 O ATOM 74 CB PHE A 5 -2.029 2.950 -2.311 1.00 0.00 C ATOM 75 CG PHE A 5 -2.326 4.074 -1.281 1.00 0.00 C ATOM 76 CD1 PHE A 5 -2.960 3.778 -0.055 1.00 0.00 C ATOM 77 CD2 PHE A 5 -1.897 5.392 -1.510 1.00 0.00 C ATOM 78 CE1 PHE A 5 -3.184 4.766 0.885 1.00 0.00 C ATOM 79 CE2 PHE A 5 -2.113 6.391 -0.555 1.00 0.00 C ATOM 80 CZ PHE A 5 -2.736 6.059 0.649 1.00 0.00 C ATOM 0 H PHE A 5 -0.675 1.157 -0.106 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.857 1.320 -3.011 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.823 3.441 -3.262 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.953 2.386 -2.437 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.274 2.766 0.151 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.395 5.637 -2.434 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.706 4.533 1.801 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.801 7.407 -0.747 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.871 6.817 1.406 1.00 0.00 H new ATOM 90 N PHE A 6 0.762 3.360 -0.809 1.00 0.00 N ATOM 91 CA PHE A 6 2.098 3.955 -0.475 1.00 0.00 C ATOM 92 C PHE A 6 2.584 3.343 0.883 1.00 0.00 C ATOM 93 O PHE A 6 1.914 3.491 1.921 1.00 0.00 O ATOM 94 CB PHE A 6 1.891 5.513 -0.426 1.00 0.00 C ATOM 95 CG PHE A 6 3.215 6.299 -0.316 1.00 0.00 C ATOM 96 CD1 PHE A 6 3.923 6.663 -1.475 1.00 0.00 C ATOM 97 CD2 PHE A 6 3.711 6.690 0.935 1.00 0.00 C ATOM 98 CE1 PHE A 6 5.115 7.374 -1.369 1.00 0.00 C ATOM 99 CE2 PHE A 6 4.940 7.326 1.025 1.00 0.00 C ATOM 100 CZ PHE A 6 5.629 7.711 -0.125 1.00 0.00 C ATOM 0 H PHE A 6 0.030 3.613 -0.145 1.00 0.00 H new ATOM 0 HA PHE A 6 2.872 3.734 -1.209 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.361 5.831 -1.324 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.256 5.762 0.424 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.542 6.391 -2.448 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.136 6.496 1.829 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.645 7.666 -2.264 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.368 7.525 1.996 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.553 8.265 -0.048 1.00 0.00 H new ATOM 110 N CYS A 7 3.773 2.663 0.849 1.00 0.00 N ATOM 111 CA CYS A 7 4.412 2.079 2.062 1.00 0.00 C ATOM 112 C CYS A 7 5.822 2.691 2.242 1.00 0.00 C ATOM 113 O CYS A 7 5.918 4.038 2.349 1.00 0.00 O ATOM 114 CB CYS A 7 4.410 0.538 1.904 1.00 0.00 C ATOM 115 SG CYS A 7 2.723 -0.160 1.862 1.00 0.00 S ATOM 116 OXT CYS A 7 6.862 2.034 2.294 1.00 0.00 O ATOM 0 H CYS A 7 4.304 2.509 -0.008 1.00 0.00 H new ATOM 0 HA CYS A 7 3.864 2.316 2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.933 0.270 0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.964 0.091 2.729 1.00 0.00 H new