USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 12 CYS SG : rot -46:sc= -0.0641 USER MOD Single : A 18 CYS SG : rot 180:sc= -0.0305 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 5.936 3.652 4.494 1.00 0.75 N ATOM 58 CA LEU A 5 7.304 4.162 4.583 1.00 0.89 C ATOM 59 C LEU A 5 8.365 3.042 4.488 1.00 0.83 C ATOM 60 O LEU A 5 9.438 3.278 3.933 1.00 1.18 O ATOM 61 CB LEU A 5 7.537 4.983 5.871 1.00 1.24 C ATOM 62 CG LEU A 5 7.403 4.232 7.205 1.00 1.68 C ATOM 63 CD1 LEU A 5 8.345 4.825 8.240 1.00 2.45 C ATOM 64 CD2 LEU A 5 5.972 4.290 7.721 1.00 1.76 C ATOM 0 HA LEU A 5 7.423 4.819 3.721 1.00 0.89 H new ATOM 0 HB2 LEU A 5 8.537 5.414 5.823 1.00 1.24 H new ATOM 0 HB3 LEU A 5 6.832 5.814 5.877 1.00 1.24 H new ATOM 0 HG LEU A 5 7.668 3.189 7.032 1.00 1.68 H new ATOM 0 HD11 LEU A 5 8.240 4.284 9.180 1.00 2.45 H new ATOM 0 HD12 LEU A 5 9.373 4.742 7.886 1.00 2.45 H new ATOM 0 HD13 LEU A 5 8.099 5.875 8.397 1.00 2.45 H new ATOM 0 HD21 LEU A 5 5.904 3.751 8.666 1.00 1.76 H new ATOM 0 HD22 LEU A 5 5.682 5.330 7.874 1.00 1.76 H new ATOM 0 HD23 LEU A 5 5.304 3.831 6.993 1.00 1.76 H new ATOM 76 N PRO A 6 8.139 1.823 5.061 1.00 0.96 N ATOM 77 CA PRO A 6 9.149 0.767 5.070 1.00 1.54 C ATOM 78 C PRO A 6 9.024 -0.169 3.868 1.00 2.01 C ATOM 79 O PRO A 6 8.467 0.207 2.833 1.00 1.95 O ATOM 80 CB PRO A 6 8.852 0.011 6.382 1.00 2.00 C ATOM 81 CG PRO A 6 7.593 0.608 6.933 1.00 1.83 C ATOM 82 CD PRO A 6 6.965 1.377 5.810 1.00 1.07 C ATOM 0 HA PRO A 6 10.162 1.165 5.009 1.00 1.54 H new ATOM 0 HB2 PRO A 6 8.728 -1.056 6.197 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.675 0.119 7.088 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.920 -0.169 7.296 1.00 1.83 H new ATOM 0 HG3 PRO A 6 7.810 1.261 7.778 1.00 1.83 H new ATOM 0 HD2 PRO A 6 6.307 0.753 5.205 1.00 1.07 H new ATOM 0 HD3 PRO A 6 6.368 2.214 6.171 1.00 1.07 H new ATOM 90 N GLY A 7 9.580 -1.369 3.993 1.00 2.70 N ATOM 91 CA GLY A 7 9.563 -2.318 2.898 1.00 3.34 C ATOM 92 C GLY A 7 9.365 -3.742 3.370 1.00 4.03 C ATOM 93 O GLY A 7 10.005 -4.663 2.861 1.00 4.79 O ATOM 0 H GLY A 7 10.044 -1.702 4.838 1.00 2.70 H new ATOM 0 HA2 GLY A 7 8.765 -2.054 2.205 1.00 3.34 H new ATOM 0 HA3 GLY A 7 10.500 -2.248 2.346 1.00 3.34 H new ATOM 97 N GLY A 8 8.512 -3.920 4.372 1.00 4.04 N ATOM 98 CA GLY A 8 8.240 -5.246 4.892 1.00 4.78 C ATOM 99 C GLY A 8 7.448 -6.086 3.911 1.00 4.38 C ATOM 100 O GLY A 8 8.012 -6.656 2.977 1.00 4.63 O ATOM 0 H GLY A 8 8.003 -3.167 4.835 1.00 4.04 H new ATOM 0 HA2 GLY A 8 9.181 -5.746 5.121 1.00 4.78 H new ATOM 0 HA3 GLY A 8 7.687 -5.163 5.828 1.00 4.78 H new ATOM 104 N GLY A 9 6.132 -6.055 4.044 1.00 3.95 N ATOM 105 CA GLY A 9 5.283 -6.711 3.073 1.00 3.48 C ATOM 106 C GLY A 9 5.085 -5.836 1.858 1.00 2.20 C ATOM 107 O GLY A 9 4.139 -5.045 1.806 1.00 2.33 O ATOM 0 H GLY A 9 5.637 -5.589 4.805 1.00 3.95 H new ATOM 0 HA2 GLY A 9 5.729 -7.660 2.775 1.00 3.48 H new ATOM 0 HA3 GLY A 9 4.317 -6.940 3.523 1.00 3.48 H new ATOM 111 N GLY A 10 6.070 -5.854 0.965 1.00 1.34 N ATOM 112 CA GLY A 10 6.087 -4.926 -0.149 1.00 0.67 C ATOM 113 C GLY A 10 6.450 -3.528 0.306 1.00 0.58 C ATOM 114 O GLY A 10 7.628 -3.170 0.367 1.00 0.84 O ATOM 0 H GLY A 10 6.860 -6.499 0.995 1.00 1.34 H new ATOM 0 HA2 GLY A 10 6.804 -5.265 -0.897 1.00 0.67 H new ATOM 0 HA3 GLY A 10 5.108 -4.912 -0.629 1.00 0.67 H new ATOM 118 N VAL A 11 5.449 -2.801 0.766 1.00 0.40 N ATOM 119 CA VAL A 11 5.654 -1.491 1.365 1.00 0.36 C ATOM 120 C VAL A 11 4.964 -1.409 2.717 1.00 0.46 C ATOM 121 O VAL A 11 5.585 -1.620 3.758 1.00 1.11 O ATOM 122 CB VAL A 11 5.142 -0.344 0.457 1.00 0.43 C ATOM 123 CG1 VAL A 11 6.259 0.146 -0.453 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.943 -0.790 -0.375 1.00 0.55 C ATOM 0 H VAL A 11 4.474 -3.098 0.736 1.00 0.40 H new ATOM 0 HA VAL A 11 6.730 -1.367 1.491 1.00 0.36 H new ATOM 0 HB VAL A 11 4.821 0.475 1.100 1.00 0.43 H new ATOM 0 HG11 VAL A 11 5.886 0.952 -1.086 1.00 0.61 H new ATOM 0 HG12 VAL A 11 7.087 0.514 0.153 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.605 -0.676 -1.079 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.607 0.036 -1.001 1.00 0.55 H new ATOM 0 HG22 VAL A 11 4.231 -1.630 -1.007 1.00 0.55 H new ATOM 0 HG23 VAL A 11 3.133 -1.095 0.288 1.00 0.55 H new ATOM 134 N CYS A 12 3.707 -1.011 2.685 1.00 0.33 N ATOM 135 CA CYS A 12 2.927 -0.762 3.871 1.00 0.28 C ATOM 136 C CYS A 12 1.501 -0.474 3.435 1.00 0.27 C ATOM 137 O CYS A 12 1.170 0.655 3.079 1.00 0.54 O ATOM 138 CB CYS A 12 3.541 0.429 4.602 1.00 0.38 C ATOM 139 SG CYS A 12 2.461 1.287 5.745 1.00 0.40 S ATOM 0 H CYS A 12 3.195 -0.850 1.817 1.00 0.33 H new ATOM 0 HA CYS A 12 2.922 -1.617 4.548 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.416 0.082 5.151 1.00 0.38 H new ATOM 0 HB3 CYS A 12 3.894 1.144 3.859 1.00 0.38 H new ATOM 0 HG CYS A 12 1.309 1.495 5.180 1.00 0.40 H new ATOM 195 N GLU A 17 -6.153 -2.809 2.131 1.00 0.25 N ATOM 196 CA GLU A 17 -6.171 -2.390 3.524 1.00 0.31 C ATOM 197 C GLU A 17 -5.631 -0.971 3.638 1.00 0.28 C ATOM 198 O GLU A 17 -6.079 -0.180 4.466 1.00 0.36 O ATOM 199 CB GLU A 17 -5.302 -3.331 4.367 1.00 0.38 C ATOM 200 CG GLU A 17 -5.380 -3.063 5.862 1.00 0.49 C ATOM 201 CD GLU A 17 -6.789 -3.181 6.400 1.00 1.43 C ATOM 202 OE1 GLU A 17 -7.329 -4.304 6.422 1.00 1.79 O ATOM 203 OE2 GLU A 17 -7.360 -2.153 6.820 1.00 2.36 O ATOM 0 HA GLU A 17 -7.197 -2.423 3.890 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.606 -4.360 4.175 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -4.265 -3.239 4.044 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.734 -3.766 6.388 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.998 -2.063 6.069 1.00 0.49 H new ATOM 210 N CYS A 18 -4.693 -0.645 2.762 1.00 0.21 N ATOM 211 CA CYS A 18 -4.103 0.679 2.744 1.00 0.22 C ATOM 212 C CYS A 18 -4.058 1.226 1.331 1.00 0.24 C ATOM 213 O CYS A 18 -4.630 2.275 1.034 1.00 0.30 O ATOM 214 CB CYS A 18 -2.673 0.639 3.258 1.00 0.23 C ATOM 215 SG CYS A 18 -2.319 -0.667 4.453 1.00 0.27 S ATOM 0 H CYS A 18 -4.326 -1.282 2.055 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.720 1.313 3.381 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -2.002 0.522 2.407 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.442 1.601 3.716 1.00 0.23 H new ATOM 0 HG CYS A 18 -1.072 -0.599 4.813 1.00 0.27 H new ATOM 220 N ILE A 19 -3.198 0.603 0.538 1.00 0.26 N ATOM 221 CA ILE A 19 -2.849 1.107 -0.773 1.00 0.34 C ATOM 222 C ILE A 19 -3.546 0.309 -1.868 1.00 0.40 C ATOM 223 O ILE A 19 -4.532 0.760 -2.449 1.00 0.56 O ATOM 224 CB ILE A 19 -1.312 1.051 -0.964 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.620 1.934 0.069 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.899 1.456 -2.369 1.00 1.21 C ATOM 227 CD1 ILE A 19 -1.096 3.357 0.013 1.00 1.88 C ATOM 0 H ILE A 19 -2.725 -0.265 0.789 1.00 0.26 H new ATOM 0 HA ILE A 19 -3.183 2.142 -0.846 1.00 0.34 H new ATOM 0 HB ILE A 19 -1.000 0.017 -0.818 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -0.800 1.532 1.066 1.00 1.36 H new ATOM 0 HG13 ILE A 19 0.457 1.907 -0.096 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.186 1.403 -2.459 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.357 0.781 -3.092 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.230 2.476 -2.566 1.00 1.21 H new ATOM 0 HD11 ILE A 19 -0.574 3.945 0.767 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.892 3.770 -0.975 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -2.168 3.390 0.206 1.00 1.88 H new