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+ -113:sc= 0.0882 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.392 -2.536 3.320 1.00 0.00 N ATOM 2 CA ALA A 1 -5.030 -1.636 2.315 1.00 0.00 C ATOM 3 C ALA A 1 -4.037 -1.300 1.197 1.00 0.00 C ATOM 4 O ALA A 1 -2.956 -1.841 1.140 1.00 0.00 O ATOM 5 CB ALA A 1 -5.412 -0.378 3.096 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.850 -3.469 3.290 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.381 -2.639 3.101 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.500 -2.127 4.270 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.896 -2.096 1.838 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.889 0.336 2.425 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.104 -0.642 3.896 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.516 0.070 3.525 1.00 0.00 H new ATOM 13 N CYS A 2 -4.403 -0.410 0.315 1.00 0.00 N ATOM 14 CA CYS A 2 -3.497 -0.017 -0.805 1.00 0.00 C ATOM 15 C CYS A 2 -3.625 1.488 -1.022 1.00 0.00 C ATOM 16 O CYS A 2 -4.359 1.940 -1.879 1.00 0.00 O ATOM 17 CB CYS A 2 -4.011 -0.791 -2.025 1.00 0.00 C ATOM 18 SG CYS A 2 -2.655 -1.738 -2.766 1.00 0.00 S ATOM 0 H CYS A 2 -5.304 0.069 0.322 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.448 -0.240 -0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.816 -1.463 -1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.427 -0.099 -2.758 1.00 0.00 H new ATOM 23 N ASP A 3 -2.935 2.270 -0.239 1.00 0.00 N ATOM 24 CA ASP A 3 -3.052 3.752 -0.397 1.00 0.00 C ATOM 25 C ASP A 3 -1.689 4.392 -0.574 1.00 0.00 C ATOM 26 O ASP A 3 -1.393 4.968 -1.600 1.00 0.00 O ATOM 27 CB ASP A 3 -3.707 4.243 0.894 1.00 0.00 C ATOM 28 CG ASP A 3 -5.223 4.061 0.803 1.00 0.00 C ATOM 29 OD1 ASP A 3 -5.649 2.989 0.406 1.00 0.00 O ATOM 30 OD2 ASP A 3 -5.933 4.998 1.132 1.00 0.00 O ATOM 0 H ASP A 3 -2.302 1.955 0.496 1.00 0.00 H new ATOM 0 HA ASP A 3 -3.634 4.015 -1.281 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.315 3.688 1.746 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.466 5.293 1.059 1.00 0.00 H new ATOM 35 N CYS A 4 -0.870 4.300 0.423 1.00 0.00 N ATOM 36 CA CYS A 4 0.497 4.898 0.336 1.00 0.00 C ATOM 37 C CYS A 4 1.179 4.407 -0.953 1.00 0.00 C ATOM 38 O CYS A 4 0.783 4.767 -2.043 1.00 0.00 O ATOM 39 CB CYS A 4 1.240 4.396 1.582 1.00 0.00 C ATOM 40 SG CYS A 4 0.321 4.825 3.083 1.00 0.00 S ATOM 0 H CYS A 4 -1.082 3.834 1.305 1.00 0.00 H new ATOM 0 HA CYS A 4 0.484 5.987 0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.370 3.315 1.524 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.237 4.836 1.620 1.00 0.00 H new ATOM 45 N ARG A 5 2.179 3.576 -0.852 1.00 0.00 N ATOM 46 CA ARG A 5 2.833 3.064 -2.083 1.00 0.00 C ATOM 47 C ARG A 5 3.463 1.708 -1.791 1.00 0.00 C ATOM 48 O ARG A 5 2.888 0.669 -2.047 1.00 0.00 O ATOM 49 CB ARG A 5 3.891 4.111 -2.450 1.00 0.00 C ATOM 50 CG ARG A 5 3.286 5.141 -3.407 1.00 0.00 C ATOM 51 CD ARG A 5 4.390 5.746 -4.278 1.00 0.00 C ATOM 52 NE ARG A 5 3.735 6.871 -5.002 1.00 0.00 N ATOM 53 CZ ARG A 5 3.435 6.751 -6.268 1.00 0.00 C ATOM 54 NH1 ARG A 5 2.580 5.844 -6.655 1.00 0.00 N ATOM 55 NH2 ARG A 5 3.988 7.542 -7.147 1.00 0.00 N ATOM 0 H ARG A 5 2.568 3.232 0.026 1.00 0.00 H new ATOM 0 HA ARG A 5 2.134 2.919 -2.907 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.254 4.606 -1.550 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.749 3.627 -2.916 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.531 4.668 -4.036 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.784 5.926 -2.842 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.223 6.099 -3.671 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.792 5.010 -4.974 1.00 0.00 H new ATOM 0 HE ARG A 5 3.520 7.737 -4.508 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.145 5.228 -5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.347 5.752 -7.644 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.654 8.253 -6.845 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.754 7.449 -8.135 1.00 0.00 H new ATOM 69 N GLY A 6 4.634 1.724 -1.234 1.00 0.00 N ATOM 70 CA GLY A 6 5.331 0.456 -0.884 1.00 0.00 C ATOM 71 C GLY A 6 5.217 0.226 0.626 1.00 0.00 C ATOM 72 O GLY A 6 5.967 -0.538 1.201 1.00 0.00 O ATOM 0 H GLY A 6 5.149 2.573 -1.001 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.888 -0.379 -1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.379 0.508 -1.179 1.00 0.00 H new ATOM 76 N ASP A 7 4.277 0.875 1.275 1.00 0.00 N ATOM 77 CA ASP A 7 4.118 0.684 2.749 1.00 0.00 C ATOM 78 C ASP A 7 2.685 0.275 3.064 1.00 0.00 C ATOM 79 O ASP A 7 2.444 -0.702 3.746 1.00 0.00 O ATOM 80 CB ASP A 7 4.453 2.039 3.376 1.00 0.00 C ATOM 81 CG ASP A 7 5.970 2.227 3.402 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.599 1.680 4.293 1.00 0.00 O ATOM 83 OD2 ASP A 7 6.478 2.915 2.532 1.00 0.00 O ATOM 0 H ASP A 7 3.617 1.525 0.848 1.00 0.00 H new ATOM 0 HA ASP A 7 4.767 -0.101 3.138 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.986 2.841 2.805 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.052 2.093 4.388 1.00 0.00 H new ATOM 88 N CYS A 8 1.733 0.991 2.543 1.00 0.00 N ATOM 89 CA CYS A 8 0.312 0.618 2.773 1.00 0.00 C ATOM 90 C CYS A 8 -0.118 -0.330 1.652 1.00 0.00 C ATOM 91 O CYS A 8 -1.248 -0.327 1.218 1.00 0.00 O ATOM 92 CB CYS A 8 -0.471 1.929 2.700 1.00 0.00 C ATOM 93 SG CYS A 8 0.078 3.048 4.015 1.00 0.00 S ATOM 0 H CYS A 8 1.877 1.820 1.967 1.00 0.00 H new ATOM 0 HA CYS A 8 0.146 0.119 3.728 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.324 2.397 1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.538 1.732 2.800 1.00 0.00 H new ATOM 98 N PHE A 9 0.804 -1.118 1.167 1.00 0.00 N ATOM 99 CA PHE A 9 0.508 -2.058 0.049 1.00 0.00 C ATOM 100 C PHE A 9 -0.640 -3.011 0.405 1.00 0.00 C ATOM 101 O PHE A 9 -0.993 -3.170 1.558 1.00 0.00 O ATOM 102 CB PHE A 9 1.810 -2.840 -0.158 1.00 0.00 C ATOM 103 CG PHE A 9 2.159 -3.605 1.100 1.00 0.00 C ATOM 104 CD1 PHE A 9 1.494 -4.800 1.399 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.147 -3.119 1.964 1.00 0.00 C ATOM 106 CE1 PHE A 9 1.817 -5.508 2.562 1.00 0.00 C ATOM 107 CE2 PHE A 9 3.470 -3.828 3.127 1.00 0.00 C ATOM 108 CZ PHE A 9 2.804 -5.022 3.426 1.00 0.00 C ATOM 0 H PHE A 9 1.766 -1.150 1.505 1.00 0.00 H new ATOM 0 HA PHE A 9 0.191 -1.527 -0.849 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.700 -3.530 -0.995 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.619 -2.155 -0.413 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.732 -5.175 0.732 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.660 -2.197 1.733 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.304 -6.430 2.793 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.233 -3.454 3.793 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.052 -5.568 4.324 1.00 0.00 H new ATOM 118 N CYS A 10 -1.217 -3.651 -0.579 1.00 0.00 N ATOM 119 CA CYS A 10 -2.337 -4.602 -0.308 1.00 0.00 C ATOM 120 C CYS A 10 -2.056 -5.962 -0.961 1.00 0.00 C ATOM 121 O CYS A 10 -2.909 -6.828 -0.996 1.00 0.00 O ATOM 122 CB CYS A 10 -3.579 -3.961 -0.936 1.00 0.00 C ATOM 123 SG CYS A 10 -3.291 -3.655 -2.698 1.00 0.00 S ATOM 0 H CYS A 10 -0.960 -3.556 -1.562 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.465 -4.779 0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.441 -4.616 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.812 -3.025 -0.429 1.00 0.00 H new ATOM 128 N GLY A 11 -0.872 -6.153 -1.479 1.00 0.00 N ATOM 129 CA GLY A 11 -0.540 -7.452 -2.133 1.00 0.00 C ATOM 130 C GLY A 11 0.554 -8.163 -1.336 1.00 0.00 C ATOM 131 O GLY A 11 0.973 -9.227 -1.762 1.00 0.00 O ATOM 132 OXT GLY A 11 0.956 -7.632 -0.314 1.00 0.00 O ATOM 0 H GLY A 11 -0.119 -5.464 -1.477 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.429 -8.080 -2.189 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.205 -7.281 -3.156 1.00 0.00 H new TER 136 GLY A 11