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 1.741 -10.104 -0.192 1.00 0.00 N ATOM 2 CA ARG A 1 1.008 -8.900 -0.676 1.00 0.00 C ATOM 3 C ARG A 1 1.966 -7.659 -0.834 1.00 0.00 C ATOM 4 O ARG A 1 2.569 -7.177 0.110 1.00 0.00 O ATOM 5 CB ARG A 1 -0.146 -8.623 0.321 1.00 0.00 C ATOM 6 CG ARG A 1 -1.230 -7.600 -0.146 1.00 0.00 C ATOM 7 CD ARG A 1 -2.376 -7.296 0.849 1.00 0.00 C ATOM 8 NE ARG A 1 -3.298 -8.455 0.850 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.400 -8.573 1.605 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.100 -9.668 1.481 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.795 -7.651 2.423 1.00 0.00 N ATOM 0 H1 ARG A 1 1.078 -10.900 -0.100 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.488 -10.352 -0.872 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.169 -9.901 0.734 1.00 0.00 H new ATOM 0 HA ARG A 1 0.601 -9.082 -1.671 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.641 -9.568 0.544 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.287 -8.262 1.254 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.731 -6.661 -0.386 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.672 -7.971 -1.070 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.978 -7.125 1.849 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.904 -6.389 0.557 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.076 -9.229 0.224 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.801 -10.393 0.829 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.945 -9.799 2.037 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.260 -6.787 2.515 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.641 -7.788 2.976 1.00 0.00 H new ATOM 26 N ALA A 2 2.016 -7.078 -2.047 1.00 0.00 N ATOM 27 CA ALA A 2 2.815 -5.836 -2.338 1.00 0.00 C ATOM 28 C ALA A 2 2.051 -4.485 -2.023 1.00 0.00 C ATOM 29 O ALA A 2 1.663 -3.763 -2.929 1.00 0.00 O ATOM 30 CB ALA A 2 3.297 -5.971 -3.798 1.00 0.00 C ATOM 0 H ALA A 2 1.514 -7.440 -2.858 1.00 0.00 H new ATOM 0 HA ALA A 2 3.668 -5.764 -1.664 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.886 -5.095 -4.069 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.911 -6.866 -3.897 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.435 -6.048 -4.460 1.00 0.00 H new ATOM 36 N CYS A 3 1.933 -4.188 -0.713 1.00 0.00 N ATOM 37 CA CYS A 3 1.375 -2.932 -0.158 1.00 0.00 C ATOM 38 C CYS A 3 -0.190 -2.731 -0.283 1.00 0.00 C ATOM 39 O CYS A 3 -0.887 -3.381 -1.102 1.00 0.00 O ATOM 40 CB CYS A 3 2.241 -1.714 -0.631 1.00 0.00 C ATOM 41 SG CYS A 3 1.899 -0.258 0.370 1.00 0.00 S ATOM 0 H CYS A 3 2.233 -4.836 0.015 1.00 0.00 H new ATOM 0 HA CYS A 3 1.461 -3.013 0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.299 -1.967 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.031 -1.498 -1.679 1.00 0.00 H new ATOM 46 N ARG A 4 -0.747 -1.774 0.507 1.00 0.00 N ATOM 47 CA ARG A 4 -2.054 -1.131 0.178 1.00 0.00 C ATOM 48 C ARG A 4 -1.942 -0.149 -1.068 1.00 0.00 C ATOM 49 O ARG A 4 -2.611 -0.407 -2.081 1.00 0.00 O ATOM 50 CB ARG A 4 -2.642 -0.396 1.429 1.00 0.00 C ATOM 51 CG ARG A 4 -3.133 -1.308 2.585 1.00 0.00 C ATOM 52 CD ARG A 4 -3.680 -0.456 3.767 1.00 0.00 C ATOM 53 NE ARG A 4 -4.980 0.200 3.436 1.00 0.00 N ATOM 54 CZ ARG A 4 -5.606 1.101 4.198 1.00 0.00 C ATOM 55 NH1 ARG A 4 -6.779 1.524 3.822 1.00 0.00 N ATOM 56 NH2 ARG A 4 -5.131 1.594 5.337 1.00 0.00 N ATOM 0 H ARG A 4 -0.319 -1.432 1.367 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.744 -1.925 -0.108 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.880 0.277 1.822 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.477 0.224 1.102 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.913 -1.976 2.221 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.313 -1.936 2.932 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.809 -1.093 4.642 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.948 0.306 4.032 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.426 -0.061 2.557 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.199 1.167 2.963 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.278 2.212 4.386 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.224 1.285 5.687 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.673 2.281 5.861 1.00 0.00 H new ATOM 70 N PHE A 5 -1.097 0.915 -0.996 1.00 0.00 N ATOM 71 CA PHE A 5 -0.798 1.849 -2.135 1.00 0.00 C ATOM 72 C PHE A 5 0.663 2.436 -1.957 1.00 0.00 C ATOM 73 O PHE A 5 1.553 1.994 -2.695 1.00 0.00 O ATOM 74 CB PHE A 5 -1.960 2.893 -2.397 1.00 0.00 C ATOM 75 CG PHE A 5 -2.315 3.954 -1.315 1.00 0.00 C ATOM 76 CD1 PHE A 5 -3.012 3.587 -0.166 1.00 0.00 C ATOM 77 CD2 PHE A 5 -2.009 5.312 -1.514 1.00 0.00 C ATOM 78 CE1 PHE A 5 -3.322 4.549 0.806 1.00 0.00 C ATOM 79 CE2 PHE A 5 -2.326 6.265 -0.554 1.00 0.00 C ATOM 80 CZ PHE A 5 -2.990 5.882 0.607 1.00 0.00 C ATOM 0 H PHE A 5 -0.596 1.157 -0.141 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.784 1.303 -3.078 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.710 3.433 -3.310 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.867 2.324 -2.602 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.314 2.560 -0.024 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.520 5.619 -2.427 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.822 4.251 1.715 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.058 7.300 -0.709 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.247 6.620 1.352 1.00 0.00 H new ATOM 90 N PHE A 6 0.870 3.322 -0.981 1.00 0.00 N ATOM 91 CA PHE A 6 2.224 3.781 -0.584 1.00 0.00 C ATOM 92 C PHE A 6 2.599 3.227 0.813 1.00 0.00 C ATOM 93 O PHE A 6 2.050 3.589 1.856 1.00 0.00 O ATOM 94 CB PHE A 6 2.163 5.334 -0.690 1.00 0.00 C ATOM 95 CG PHE A 6 3.457 6.108 -0.414 1.00 0.00 C ATOM 96 CD1 PHE A 6 4.446 6.239 -1.406 1.00 0.00 C ATOM 97 CD2 PHE A 6 3.662 6.700 0.836 1.00 0.00 C ATOM 98 CE1 PHE A 6 5.641 6.914 -1.114 1.00 0.00 C ATOM 99 CE2 PHE A 6 4.836 7.400 1.118 1.00 0.00 C ATOM 100 CZ PHE A 6 5.833 7.482 0.158 1.00 0.00 C ATOM 0 H PHE A 6 0.116 3.746 -0.440 1.00 0.00 H new ATOM 0 HA PHE A 6 3.025 3.409 -1.223 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.824 5.591 -1.694 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.402 5.690 0.005 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.286 5.821 -2.389 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.899 6.614 1.596 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.412 6.997 -1.865 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.967 7.875 2.079 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.761 7.984 0.388 1.00 0.00 H new ATOM 110 N CYS A 7 3.620 2.359 0.813 1.00 0.00 N ATOM 111 CA CYS A 7 4.289 1.918 2.049 1.00 0.00 C ATOM 112 C CYS A 7 5.581 2.765 2.268 1.00 0.00 C ATOM 113 O CYS A 7 5.468 4.042 2.707 1.00 0.00 O ATOM 114 CB CYS A 7 4.475 0.399 2.032 1.00 0.00 C ATOM 115 SG CYS A 7 2.849 -0.374 2.134 1.00 0.00 S ATOM 116 OXT CYS A 7 6.704 2.299 2.051 1.00 0.00 O ATOM 0 H CYS A 7 4.005 1.944 -0.036 1.00 0.00 H new ATOM 0 HA CYS A 7 3.674 2.104 2.930 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.986 0.090 1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.098 0.084 2.869 1.00 0.00 H new