USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 59 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 ALA N :NH3+ -137:sc= 0.0958 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.615 -3.817 2.761 1.00 0.00 N ATOM 2 CA ALA A 1 7.482 -2.343 2.950 1.00 0.00 C ATOM 3 C ALA A 1 6.026 -1.925 2.760 1.00 0.00 C ATOM 4 O ALA A 1 5.140 -2.752 2.680 1.00 0.00 O ATOM 5 CB ALA A 1 8.360 -1.717 1.866 1.00 0.00 C ATOM 0 H1 ALA A 1 8.238 -4.207 3.497 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.677 -4.262 2.830 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.023 -4.011 1.824 1.00 0.00 H new ATOM 0 HA ALA A 1 7.784 -2.026 3.948 1.00 0.00 H new ATOM 0 HB1 ALA A 1 8.313 -0.631 1.942 1.00 0.00 H new ATOM 0 HB2 ALA A 1 9.391 -2.046 1.998 1.00 0.00 H new ATOM 0 HB3 ALA A 1 8.003 -2.028 0.884 1.00 0.00 H new ATOM 13 N CYS A 2 5.776 -0.648 2.670 1.00 0.00 N ATOM 14 CA CYS A 2 4.387 -0.171 2.468 1.00 0.00 C ATOM 15 C CYS A 2 4.369 0.963 1.459 1.00 0.00 C ATOM 16 O CYS A 2 4.637 2.106 1.773 1.00 0.00 O ATOM 17 CB CYS A 2 3.892 0.315 3.837 1.00 0.00 C ATOM 18 SG CYS A 2 2.516 1.500 3.637 1.00 0.00 S ATOM 0 H CYS A 2 6.481 0.087 2.729 1.00 0.00 H new ATOM 0 HA CYS A 2 3.745 -0.962 2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.563 -0.536 4.434 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.711 0.788 4.379 1.00 0.00 H new ATOM 23 N ASP A 3 3.984 0.654 0.272 1.00 0.00 N ATOM 24 CA ASP A 3 3.857 1.700 -0.769 1.00 0.00 C ATOM 25 C ASP A 3 2.364 1.904 -0.971 1.00 0.00 C ATOM 26 O ASP A 3 1.810 2.928 -0.618 1.00 0.00 O ATOM 27 CB ASP A 3 4.553 1.163 -2.033 1.00 0.00 C ATOM 28 CG ASP A 3 4.257 -0.329 -2.227 1.00 0.00 C ATOM 29 OD1 ASP A 3 4.751 -1.121 -1.441 1.00 0.00 O ATOM 30 OD2 ASP A 3 3.540 -0.652 -3.160 1.00 0.00 O ATOM 0 H ASP A 3 3.747 -0.290 -0.033 1.00 0.00 H new ATOM 0 HA ASP A 3 4.317 2.653 -0.509 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.214 1.722 -2.905 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.629 1.317 -1.954 1.00 0.00 H new ATOM 35 N CYS A 4 1.702 0.908 -1.463 1.00 0.00 N ATOM 36 CA CYS A 4 0.241 0.982 -1.616 1.00 0.00 C ATOM 37 C CYS A 4 -0.351 -0.424 -1.430 1.00 0.00 C ATOM 38 O CYS A 4 -1.228 -0.836 -2.162 1.00 0.00 O ATOM 39 CB CYS A 4 0.008 1.535 -3.017 1.00 0.00 C ATOM 40 SG CYS A 4 0.735 0.443 -4.259 1.00 0.00 S ATOM 0 H CYS A 4 2.122 0.031 -1.770 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.243 1.622 -0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.061 1.641 -3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.445 2.530 -3.099 1.00 0.00 H new ATOM 45 N ARG A 5 0.146 -1.185 -0.474 1.00 0.00 N ATOM 46 CA ARG A 5 -0.391 -2.572 -0.293 1.00 0.00 C ATOM 47 C ARG A 5 -0.337 -3.062 1.159 1.00 0.00 C ATOM 48 O ARG A 5 -1.263 -3.688 1.638 1.00 0.00 O ATOM 49 CB ARG A 5 0.486 -3.454 -1.180 1.00 0.00 C ATOM 50 CG ARG A 5 0.165 -3.183 -2.651 1.00 0.00 C ATOM 51 CD ARG A 5 0.531 -4.412 -3.486 1.00 0.00 C ATOM 52 NE ARG A 5 1.945 -4.191 -3.898 1.00 0.00 N ATOM 53 CZ ARG A 5 2.921 -4.533 -3.101 1.00 0.00 C ATOM 54 NH1 ARG A 5 2.903 -5.693 -2.503 1.00 0.00 N ATOM 55 NH2 ARG A 5 3.918 -3.713 -2.906 1.00 0.00 N ATOM 0 H ARG A 5 0.884 -0.910 0.174 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.447 -2.603 -0.561 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.539 -3.252 -0.984 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.315 -4.505 -0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.894 -2.953 -2.767 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.720 -2.313 -3.002 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.428 -5.329 -2.905 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.122 -4.509 -4.353 1.00 0.00 H new ATOM 0 HE ARG A 5 2.151 -3.772 -4.805 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.125 -6.335 -2.658 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.667 -5.958 -1.881 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.933 -2.808 -3.376 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.682 -3.978 -2.284 1.00 0.00 H new ATOM 69 N GLY A 6 0.723 -2.801 1.860 1.00 0.00 N ATOM 70 CA GLY A 6 0.812 -3.284 3.278 1.00 0.00 C ATOM 71 C GLY A 6 -0.141 -2.450 4.129 1.00 0.00 C ATOM 72 O GLY A 6 -1.321 -2.731 4.201 1.00 0.00 O ATOM 0 H GLY A 6 1.532 -2.278 1.525 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.548 -4.340 3.337 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.833 -3.190 3.648 1.00 0.00 H new ATOM 76 N ASP A 7 0.342 -1.403 4.738 1.00 0.00 N ATOM 77 CA ASP A 7 -0.568 -0.529 5.532 1.00 0.00 C ATOM 78 C ASP A 7 -0.916 0.676 4.659 1.00 0.00 C ATOM 79 O ASP A 7 -1.151 1.772 5.129 1.00 0.00 O ATOM 80 CB ASP A 7 0.218 -0.123 6.786 1.00 0.00 C ATOM 81 CG ASP A 7 1.441 0.709 6.404 1.00 0.00 C ATOM 82 OD1 ASP A 7 1.293 1.911 6.257 1.00 0.00 O ATOM 83 OD2 ASP A 7 2.508 0.133 6.273 1.00 0.00 O ATOM 0 H ASP A 7 1.320 -1.115 4.721 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.498 -1.014 5.830 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.424 0.449 7.455 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.532 -1.014 7.330 1.00 0.00 H new ATOM 88 N CYS A 8 -0.950 0.447 3.372 1.00 0.00 N ATOM 89 CA CYS A 8 -1.274 1.504 2.390 1.00 0.00 C ATOM 90 C CYS A 8 -2.081 0.824 1.285 1.00 0.00 C ATOM 91 O CYS A 8 -2.167 -0.388 1.260 1.00 0.00 O ATOM 92 CB CYS A 8 0.082 2.025 1.872 1.00 0.00 C ATOM 93 SG CYS A 8 1.392 0.780 2.112 1.00 0.00 S ATOM 0 H CYS A 8 -0.758 -0.464 2.955 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.852 2.337 2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.000 2.274 0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.347 2.943 2.396 1.00 0.00 H new ATOM 98 N PHE A 9 -2.703 1.546 0.397 1.00 0.00 N ATOM 99 CA PHE A 9 -3.502 0.834 -0.645 1.00 0.00 C ATOM 100 C PHE A 9 -3.340 1.439 -2.041 1.00 0.00 C ATOM 101 O PHE A 9 -3.477 2.629 -2.248 1.00 0.00 O ATOM 102 CB PHE A 9 -4.954 0.932 -0.178 1.00 0.00 C ATOM 103 CG PHE A 9 -5.368 2.381 -0.071 1.00 0.00 C ATOM 104 CD1 PHE A 9 -4.995 3.133 1.047 1.00 0.00 C ATOM 105 CD2 PHE A 9 -6.134 2.966 -1.085 1.00 0.00 C ATOM 106 CE1 PHE A 9 -5.384 4.473 1.151 1.00 0.00 C ATOM 107 CE2 PHE A 9 -6.526 4.305 -0.981 1.00 0.00 C ATOM 108 CZ PHE A 9 -6.152 5.059 0.137 1.00 0.00 C ATOM 0 H PHE A 9 -2.697 2.565 0.343 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.162 -0.197 -0.745 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.606 0.410 -0.879 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -5.067 0.441 0.789 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.406 2.679 1.831 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.423 2.384 -1.948 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.092 5.055 2.013 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.117 4.757 -1.764 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.455 6.092 0.218 1.00 0.00 H new ATOM 118 N CYS A 10 -3.064 0.594 -2.997 1.00 0.00 N ATOM 119 CA CYS A 10 -2.902 1.051 -4.415 1.00 0.00 C ATOM 120 C CYS A 10 -4.273 1.186 -5.095 1.00 0.00 C ATOM 121 O CYS A 10 -4.365 1.326 -6.300 1.00 0.00 O ATOM 122 CB CYS A 10 -2.105 -0.073 -5.092 1.00 0.00 C ATOM 123 SG CYS A 10 -0.568 0.575 -5.791 1.00 0.00 S ATOM 0 H CYS A 10 -2.941 -0.409 -2.857 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.410 2.021 -4.479 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.881 -0.856 -4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.705 -0.530 -5.879 1.00 0.00 H new ATOM 128 N GLY A 11 -5.337 1.143 -4.335 1.00 0.00 N ATOM 129 CA GLY A 11 -6.694 1.268 -4.938 1.00 0.00 C ATOM 130 C GLY A 11 -6.945 0.086 -5.876 1.00 0.00 C ATOM 131 O GLY A 11 -6.818 -1.041 -5.426 1.00 0.00 O ATOM 132 OXT GLY A 11 -7.260 0.328 -7.030 1.00 0.00 O ATOM 0 H GLY A 11 -5.323 1.027 -3.322 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.451 1.292 -4.154 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.775 2.206 -5.488 1.00 0.00 H new TER 136 GLY A 11