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 1.204 -10.199 -0.935 1.00 0.00 N ATOM 2 CA ARG A 1 0.647 -8.843 -0.857 1.00 0.00 C ATOM 3 C ARG A 1 1.789 -7.778 -0.801 1.00 0.00 C ATOM 4 O ARG A 1 2.413 -7.543 0.257 1.00 0.00 O ATOM 5 CB ARG A 1 -0.320 -8.817 0.363 1.00 0.00 C ATOM 6 CG ARG A 1 -1.196 -7.544 0.388 1.00 0.00 C ATOM 7 CD ARG A 1 -2.070 -7.407 1.646 1.00 0.00 C ATOM 8 NE ARG A 1 -3.174 -8.406 1.630 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.130 -8.567 2.564 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.037 -9.478 2.367 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.225 -7.813 3.625 1.00 0.00 N ATOM 0 H1 ARG A 1 0.429 -10.891 -0.971 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.786 -10.286 -1.792 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.792 -10.381 -0.097 1.00 0.00 H new ATOM 0 HA ARG A 1 0.078 -8.581 -1.749 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.962 -9.697 0.334 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.259 -8.875 1.285 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.550 -6.670 0.311 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.841 -7.542 -0.491 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.458 -7.548 2.537 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.484 -6.400 1.699 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.210 -9.034 0.827 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.012 -10.048 1.522 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.773 -9.622 3.058 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.555 -7.059 3.776 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.969 -7.978 4.303 1.00 0.00 H new ATOM 26 N ALA A 2 2.037 -7.068 -1.908 1.00 0.00 N ATOM 27 CA ALA A 2 3.024 -5.951 -1.962 1.00 0.00 C ATOM 28 C ALA A 2 2.345 -4.552 -1.646 1.00 0.00 C ATOM 29 O ALA A 2 1.889 -3.860 -2.555 1.00 0.00 O ATOM 30 CB ALA A 2 3.686 -5.980 -3.365 1.00 0.00 C ATOM 0 H ALA A 2 1.567 -7.241 -2.797 1.00 0.00 H new ATOM 0 HA ALA A 2 3.786 -6.082 -1.193 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.416 -5.174 -3.440 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.186 -6.937 -3.511 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.921 -5.849 -4.131 1.00 0.00 H new ATOM 36 N CYS A 3 2.242 -4.189 -0.346 1.00 0.00 N ATOM 37 CA CYS A 3 1.574 -2.936 0.139 1.00 0.00 C ATOM 38 C CYS A 3 0.011 -2.878 -0.035 1.00 0.00 C ATOM 39 O CYS A 3 -0.676 -3.865 -0.382 1.00 0.00 O ATOM 40 CB CYS A 3 2.345 -1.682 -0.420 1.00 0.00 C ATOM 41 SG CYS A 3 2.035 -0.205 0.587 1.00 0.00 S ATOM 0 H CYS A 3 2.621 -4.757 0.412 1.00 0.00 H new ATOM 0 HA CYS A 3 1.654 -2.933 1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.415 -1.891 -0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.037 -1.493 -1.448 1.00 0.00 H new ATOM 46 N ARG A 4 -0.555 -1.722 0.321 1.00 0.00 N ATOM 47 CA ARG A 4 -1.919 -1.321 -0.104 1.00 0.00 C ATOM 48 C ARG A 4 -1.862 -0.297 -1.289 1.00 0.00 C ATOM 49 O ARG A 4 -2.405 -0.562 -2.363 1.00 0.00 O ATOM 50 CB ARG A 4 -2.703 -0.776 1.114 1.00 0.00 C ATOM 51 CG ARG A 4 -3.146 -1.813 2.178 1.00 0.00 C ATOM 52 CD ARG A 4 -3.754 -1.218 3.467 1.00 0.00 C ATOM 53 NE ARG A 4 -5.075 -0.597 3.219 1.00 0.00 N ATOM 54 CZ ARG A 4 -5.768 0.044 4.148 1.00 0.00 C ATOM 55 NH1 ARG A 4 -6.913 0.576 3.783 1.00 0.00 N ATOM 56 NH2 ARG A 4 -5.371 0.191 5.384 1.00 0.00 N ATOM 0 H ARG A 4 -0.090 -1.032 0.911 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.452 -2.194 -0.481 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.086 -0.025 1.607 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.593 -0.266 0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.878 -2.482 1.726 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.283 -2.421 2.450 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.857 -2.003 4.216 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.074 -0.472 3.879 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.473 -0.667 2.282 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.233 0.485 2.819 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.482 1.079 4.464 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.478 -0.200 5.683 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.954 0.697 6.050 1.00 0.00 H new ATOM 70 N PHE A 5 -1.243 0.891 -1.070 1.00 0.00 N ATOM 71 CA PHE A 5 -1.058 1.956 -2.115 1.00 0.00 C ATOM 72 C PHE A 5 0.405 2.547 -1.959 1.00 0.00 C ATOM 73 O PHE A 5 1.270 2.324 -2.819 1.00 0.00 O ATOM 74 CB PHE A 5 -2.264 2.976 -2.125 1.00 0.00 C ATOM 75 CG PHE A 5 -2.704 3.668 -0.808 1.00 0.00 C ATOM 76 CD1 PHE A 5 -3.521 2.987 0.123 1.00 0.00 C ATOM 77 CD2 PHE A 5 -2.257 4.954 -0.530 1.00 0.00 C ATOM 78 CE1 PHE A 5 -3.820 3.582 1.350 1.00 0.00 C ATOM 79 CE2 PHE A 5 -2.582 5.556 0.683 1.00 0.00 C ATOM 80 CZ PHE A 5 -3.371 4.869 1.610 1.00 0.00 C ATOM 0 H PHE A 5 -0.853 1.148 -0.163 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.105 1.557 -3.128 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.018 3.763 -2.838 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.132 2.448 -2.520 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.913 2.009 -0.114 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.658 5.486 -1.254 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.395 3.046 2.090 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.226 6.551 0.907 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.635 5.347 2.542 1.00 0.00 H new ATOM 90 N PHE A 6 0.656 3.278 -0.861 1.00 0.00 N ATOM 91 CA PHE A 6 1.995 3.819 -0.491 1.00 0.00 C ATOM 92 C PHE A 6 2.540 3.106 0.765 1.00 0.00 C ATOM 93 O PHE A 6 1.862 3.022 1.793 1.00 0.00 O ATOM 94 CB PHE A 6 1.841 5.364 -0.347 1.00 0.00 C ATOM 95 CG PHE A 6 3.177 6.095 -0.102 1.00 0.00 C ATOM 96 CD1 PHE A 6 4.026 6.513 -1.128 1.00 0.00 C ATOM 97 CD2 PHE A 6 3.583 6.269 1.223 1.00 0.00 C ATOM 98 CE1 PHE A 6 5.243 7.161 -0.838 1.00 0.00 C ATOM 99 CE2 PHE A 6 4.803 6.912 1.498 1.00 0.00 C ATOM 100 CZ PHE A 6 5.615 7.372 0.477 1.00 0.00 C ATOM 0 H PHE A 6 -0.071 3.520 -0.187 1.00 0.00 H new ATOM 0 HA PHE A 6 2.745 3.626 -1.258 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.379 5.761 -1.251 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.162 5.578 0.478 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.747 6.338 -2.156 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.963 5.912 2.032 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.884 7.492 -1.641 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.111 7.049 2.524 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.533 7.892 0.705 1.00 0.00 H new ATOM 110 N CYS A 7 3.795 2.634 0.726 1.00 0.00 N ATOM 111 CA CYS A 7 4.513 2.140 1.927 1.00 0.00 C ATOM 112 C CYS A 7 5.782 2.965 2.143 1.00 0.00 C ATOM 113 O CYS A 7 5.699 4.084 2.903 1.00 0.00 O ATOM 114 CB CYS A 7 4.805 0.630 1.829 1.00 0.00 C ATOM 115 SG CYS A 7 3.252 -0.247 2.174 1.00 0.00 S ATOM 116 OXT CYS A 7 6.871 2.667 1.664 1.00 0.00 O ATOM 0 H CYS A 7 4.345 2.581 -0.131 1.00 0.00 H new ATOM 0 HA CYS A 7 3.874 2.268 2.800 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.178 0.375 0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.576 0.341 2.543 1.00 0.00 H new