USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 53 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 11 CYS SG : rot 180:sc= 0.0362 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 9 -17.692 11.603 -3.109 1.00 25.00 N ATOM 113 CA PRO A 9 -17.474 12.124 -4.467 1.00 25.00 C ATOM 114 C PRO A 9 -16.986 10.959 -5.324 1.00 25.00 C ATOM 115 O PRO A 9 -16.124 10.187 -4.899 1.00 25.00 O ATOM 116 CB PRO A 9 -16.391 13.182 -4.265 1.00 25.00 C ATOM 117 CG PRO A 9 -16.538 13.591 -2.839 1.00 25.00 C ATOM 118 CD PRO A 9 -16.849 12.308 -2.124 1.00 25.00 C ATOM 0 HA PRO A 9 -18.350 12.547 -4.959 1.00 25.00 H new ATOM 0 HB2 PRO A 9 -15.398 12.778 -4.463 1.00 25.00 H new ATOM 0 HB3 PRO A 9 -16.531 14.028 -4.938 1.00 25.00 H new ATOM 0 HG2 PRO A 9 -15.625 14.049 -2.459 1.00 25.00 H new ATOM 0 HG3 PRO A 9 -17.337 14.322 -2.714 1.00 25.00 H new ATOM 0 HD2 PRO A 9 -15.946 11.746 -1.883 1.00 25.00 H new ATOM 0 HD3 PRO A 9 -17.376 12.481 -1.186 1.00 25.00 H new ATOM 126 N GLY A 10 -17.611 10.764 -6.473 1.00 25.00 N ATOM 127 CA GLY A 10 -17.324 9.601 -7.302 1.00 25.00 C ATOM 128 C GLY A 10 -18.362 8.508 -7.110 1.00 25.00 C ATOM 129 O GLY A 10 -18.637 7.757 -8.042 1.00 25.00 O ATOM 0 H GLY A 10 -18.318 11.392 -6.854 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -17.297 9.898 -8.350 1.00 25.00 H new ATOM 0 HA3 GLY A 10 -16.336 9.213 -7.056 1.00 25.00 H new ATOM 133 N CYS A 11 -18.992 8.449 -5.942 1.00 25.00 N ATOM 134 CA CYS A 11 -20.175 7.598 -5.750 1.00 25.00 C ATOM 135 C CYS A 11 -21.342 8.436 -6.258 1.00 25.00 C ATOM 136 O CYS A 11 -22.186 7.990 -7.030 1.00 25.00 O ATOM 137 CB CYS A 11 -20.440 7.272 -4.260 1.00 25.00 C ATOM 138 SG CYS A 11 -18.987 7.271 -3.157 1.00 25.00 S ATOM 0 H CYS A 11 -18.710 8.975 -5.114 1.00 25.00 H new ATOM 0 HA CYS A 11 -20.038 6.648 -6.266 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -21.160 7.994 -3.875 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -20.912 6.291 -4.204 1.00 25.00 H new ATOM 0 HG CYS A 11 -19.362 6.985 -1.946 1.00 25.00 H new ATOM 143 N THR A 12 -21.356 9.669 -5.770 1.00 25.00 N ATOM 144 CA THR A 12 -22.370 10.675 -6.060 1.00 25.00 C ATOM 145 C THR A 12 -21.587 11.997 -6.057 1.00 25.00 C ATOM 146 O THR A 12 -20.398 12.008 -6.404 1.00 25.00 O ATOM 147 CB THR A 12 -23.471 10.680 -4.957 1.00 25.00 C ATOM 148 OG1 THR A 12 -22.850 10.640 -3.669 1.00 25.00 O ATOM 149 CG2 THR A 12 -24.383 9.469 -5.072 1.00 25.00 C ATOM 0 H THR A 12 -20.633 10.010 -5.136 1.00 25.00 H new ATOM 0 HA THR A 12 -22.887 10.495 -7.002 1.00 25.00 H new ATOM 0 HB THR A 12 -24.063 11.586 -5.085 1.00 25.00 H new ATOM 0 HG1 THR A 12 -23.540 10.645 -2.973 1.00 25.00 H new ATOM 0 HG21 THR A 12 -25.138 9.506 -4.287 1.00 25.00 H new ATOM 0 HG22 THR A 12 -24.872 9.473 -6.046 1.00 25.00 H new ATOM 0 HG23 THR A 12 -23.794 8.558 -4.966 1.00 25.00 H new ATOM 181 N GLY A 15 -20.806 18.389 -9.169 1.00 25.00 N ATOM 182 CA GLY A 15 -20.384 19.748 -8.858 1.00 25.00 C ATOM 183 C GLY A 15 -19.366 19.845 -7.730 1.00 25.00 C ATOM 184 O GLY A 15 -18.613 20.820 -7.658 1.00 25.00 O ATOM 0 HA2 GLY A 15 -19.959 20.198 -9.755 1.00 25.00 H new ATOM 0 HA3 GLY A 15 -21.262 20.337 -8.591 1.00 25.00 H new ATOM 188 N GLY A 16 -19.325 18.849 -6.852 1.00 25.00 N ATOM 189 CA GLY A 16 -18.366 18.838 -5.752 1.00 25.00 C ATOM 190 C GLY A 16 -18.515 19.989 -4.771 1.00 25.00 C ATOM 191 O GLY A 16 -17.542 20.396 -4.133 1.00 25.00 O ATOM 0 H GLY A 16 -19.944 18.039 -6.880 1.00 25.00 H new ATOM 0 HA2 GLY A 16 -18.468 17.899 -5.208 1.00 25.00 H new ATOM 0 HA3 GLY A 16 -17.358 18.859 -6.166 1.00 25.00 H new ATOM 195 N GLY A 17 -19.722 20.523 -4.647 1.00 25.00 N ATOM 196 CA GLY A 17 -19.964 21.649 -3.757 1.00 25.00 C ATOM 197 C GLY A 17 -19.773 21.235 -2.316 1.00 25.00 C ATOM 198 O GLY A 17 -20.436 20.308 -1.825 1.00 25.00 O ATOM 0 H GLY A 17 -20.547 20.196 -5.150 1.00 25.00 H new ATOM 0 HA2 GLY A 17 -19.284 22.465 -4.000 1.00 25.00 H new ATOM 0 HA3 GLY A 17 -20.977 22.024 -3.903 1.00 25.00 H new ATOM 211 N ASN A 19 -17.133 19.593 -1.128 1.00 25.00 N ATOM 212 CA ASN A 19 -16.609 18.208 -1.201 1.00 25.00 C ATOM 213 C ASN A 19 -17.776 17.214 -1.190 1.00 25.00 C ATOM 214 O ASN A 19 -17.683 16.139 -0.599 1.00 25.00 O ATOM 215 CB ASN A 19 -15.648 17.906 -0.055 1.00 25.00 C ATOM 216 CG ASN A 19 -14.418 18.748 -0.102 1.00 25.00 C ATOM 217 OD1 ASN A 19 -14.163 19.478 -1.052 1.00 25.00 O ATOM 218 ND2 ASN A 19 -13.638 18.646 0.912 1.00 25.00 N ATOM 0 HA ASN A 19 -16.050 18.107 -2.131 1.00 25.00 H new ATOM 0 HB2 ASN A 19 -16.158 18.067 0.895 1.00 25.00 H new ATOM 0 HB3 ASN A 19 -15.365 16.854 -0.090 1.00 25.00 H new ATOM 0 HD21 ASN A 19 -12.772 19.184 0.945 1.00 25.00 H new ATOM 0 HD22 ASN A 19 -13.884 18.027 1.685 1.00 25.00 H new ATOM 225 N CYS A 20 -18.883 17.629 -1.800 1.00 25.00 N ATOM 226 CA CYS A 20 -20.166 16.914 -1.766 1.00 25.00 C ATOM 227 C CYS A 20 -20.724 16.858 -0.334 1.00 25.00 C ATOM 228 O CYS A 20 -20.896 15.795 0.269 1.00 25.00 O ATOM 229 CB CYS A 20 -20.085 15.522 -2.400 1.00 25.00 C ATOM 230 SG CYS A 20 -21.723 14.739 -2.644 1.00 25.00 S ATOM 0 H CYS A 20 -18.919 18.490 -2.345 1.00 25.00 H new ATOM 0 HA CYS A 20 -20.865 17.483 -2.379 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -19.580 15.598 -3.363 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -19.473 14.878 -1.769 1.00 25.00 H new ATOM 0 HG CYS A 20 -21.568 13.567 -3.186 1.00 25.00 H new ATOM 244 N PHE A 22 -19.804 18.511 2.870 1.00 25.00 N ATOM 245 CA PHE A 22 -19.034 18.589 4.128 1.00 25.00 C ATOM 246 C PHE A 22 -18.956 20.044 4.588 1.00 25.00 C ATOM 247 O PHE A 22 -18.975 20.326 5.781 1.00 25.00 O ATOM 248 CB PHE A 22 -17.617 18.053 3.943 1.00 25.00 C ATOM 249 CG PHE A 22 -17.546 16.557 3.799 1.00 25.00 C ATOM 250 CD1 PHE A 22 -17.877 15.937 2.582 1.00 25.00 C ATOM 251 CD2 PHE A 22 -17.131 15.757 4.881 1.00 25.00 C ATOM 252 CE1 PHE A 22 -17.792 14.532 2.438 1.00 25.00 C ATOM 253 CE2 PHE A 22 -17.035 14.349 4.746 1.00 25.00 C ATOM 254 CZ PHE A 22 -17.365 13.739 3.521 1.00 25.00 C ATOM 0 HA PHE A 22 -19.543 17.980 4.875 1.00 25.00 H new ATOM 0 HB2 PHE A 22 -17.177 18.515 3.059 1.00 25.00 H new ATOM 0 HB3 PHE A 22 -17.010 18.355 4.796 1.00 25.00 H new ATOM 0 HD1 PHE A 22 -18.200 16.540 1.747 1.00 25.00 H new ATOM 0 HD2 PHE A 22 -16.883 16.221 5.824 1.00 25.00 H new ATOM 0 HE1 PHE A 22 -18.054 14.068 1.499 1.00 25.00 H new ATOM 0 HE2 PHE A 22 -16.710 13.746 5.581 1.00 25.00 H new ATOM 0 HZ PHE A 22 -17.291 12.667 3.412 1.00 25.00 H new ATOM 264 N CYS A 23 -18.893 20.967 3.632 1.00 25.00 N ATOM 265 CA CYS A 23 -18.829 22.404 3.942 1.00 25.00 C ATOM 266 C CYS A 23 -20.162 23.104 3.654 1.00 25.00 C ATOM 267 O CYS A 23 -20.291 24.327 3.740 1.00 25.00 O ATOM 268 CB CYS A 23 -17.699 23.083 3.144 1.00 25.00 C ATOM 269 SG CYS A 23 -18.167 23.694 1.481 1.00 25.00 S ATOM 0 H CYS A 23 -18.885 20.752 2.635 1.00 25.00 H new ATOM 0 HA CYS A 23 -18.620 22.496 5.008 1.00 25.00 H new ATOM 0 HB2 CYS A 23 -17.319 23.922 3.727 1.00 25.00 H new ATOM 0 HB3 CYS A 23 -16.878 22.374 3.034 1.00 25.00 H new ATOM 0 HG CYS A 23 -17.134 24.244 0.914 1.00 25.00 H new