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= -0.275 USER MOD Single : A 12 THR OG1 : rot -51:sc= 0.247 USER MOD Single : A 19 ASN : amide:sc= -0.19 K(o=-0.19,f=-1.6) 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 -15.908 10.338 -2.836 1.00 25.00 N ATOM 113 CA PRO A 9 -15.023 9.761 -3.866 1.00 25.00 C ATOM 114 C PRO A 9 -15.781 8.823 -4.818 1.00 25.00 C ATOM 115 O PRO A 9 -16.169 7.706 -4.442 1.00 25.00 O ATOM 116 CB PRO A 9 -13.971 9.009 -3.041 1.00 25.00 C ATOM 117 CG PRO A 9 -13.994 9.665 -1.702 1.00 25.00 C ATOM 118 CD PRO A 9 -15.438 10.003 -1.473 1.00 25.00 C ATOM 0 HA PRO A 9 -14.590 10.516 -4.522 1.00 25.00 H new ATOM 0 HB2 PRO A 9 -14.212 7.949 -2.966 1.00 25.00 H new ATOM 0 HB3 PRO A 9 -12.985 9.080 -3.499 1.00 25.00 H new ATOM 0 HG2 PRO A 9 -13.615 8.999 -0.927 1.00 25.00 H new ATOM 0 HG3 PRO A 9 -13.370 10.559 -1.687 1.00 25.00 H new ATOM 0 HD2 PRO A 9 -15.989 9.164 -1.049 1.00 25.00 H new ATOM 0 HD3 PRO A 9 -15.555 10.841 -0.786 1.00 25.00 H new ATOM 126 N GLY A 10 -16.047 9.302 -6.028 1.00 25.00 N ATOM 127 CA GLY A 10 -16.816 8.538 -7.005 1.00 25.00 C ATOM 128 C GLY A 10 -18.282 8.374 -6.634 1.00 25.00 C ATOM 129 O GLY A 10 -18.932 7.423 -7.068 1.00 25.00 O ATOM 0 H GLY A 10 -15.741 10.218 -6.357 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -16.748 9.032 -7.974 1.00 25.00 H new ATOM 0 HA3 GLY A 10 -16.366 7.552 -7.118 1.00 25.00 H new ATOM 133 N CYS A 11 -18.792 9.250 -5.777 1.00 25.00 N ATOM 134 CA CYS A 11 -20.144 9.098 -5.231 1.00 25.00 C ATOM 135 C CYS A 11 -21.277 9.606 -6.132 1.00 25.00 C ATOM 136 O CYS A 11 -22.410 9.164 -5.978 1.00 25.00 O ATOM 137 CB CYS A 11 -20.228 9.849 -3.898 1.00 25.00 C ATOM 138 SG CYS A 11 -20.134 11.663 -4.123 1.00 25.00 S ATOM 0 H CYS A 11 -18.293 10.075 -5.442 1.00 25.00 H new ATOM 0 HA CYS A 11 -20.294 8.023 -5.127 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -21.162 9.594 -3.397 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -19.417 9.522 -3.247 1.00 25.00 H new ATOM 0 HG CYS A 11 -20.212 12.249 -2.965 1.00 25.00 H new ATOM 143 N THR A 12 -20.985 10.610 -6.963 1.00 25.00 N ATOM 144 CA THR A 12 -21.992 11.325 -7.787 1.00 25.00 C ATOM 145 C THR A 12 -23.226 11.682 -6.924 1.00 25.00 C ATOM 146 O THR A 12 -24.380 11.350 -7.234 1.00 25.00 O ATOM 147 CB THR A 12 -22.316 10.633 -9.169 1.00 25.00 C ATOM 148 OG1 THR A 12 -23.329 11.378 -9.850 1.00 25.00 O ATOM 149 CG2 THR A 12 -22.784 9.200 -9.046 1.00 25.00 C ATOM 0 H THR A 12 -20.036 10.961 -7.092 1.00 25.00 H new ATOM 0 HA THR A 12 -21.549 12.267 -8.112 1.00 25.00 H new ATOM 0 HB THR A 12 -21.378 10.619 -9.724 1.00 25.00 H new ATOM 0 HG1 THR A 12 -24.085 11.531 -9.245 1.00 25.00 H new ATOM 0 HG21 THR A 12 -22.986 8.797 -10.038 1.00 25.00 H new ATOM 0 HG22 THR A 12 -22.009 8.605 -8.563 1.00 25.00 H new ATOM 0 HG23 THR A 12 -23.695 9.165 -8.448 1.00 25.00 H new ATOM 181 N GLY A 15 -26.757 16.320 -6.689 1.00 25.00 N ATOM 182 CA GLY A 15 -27.629 16.711 -7.788 1.00 25.00 C ATOM 183 C GLY A 15 -28.499 17.859 -7.299 1.00 25.00 C ATOM 184 O GLY A 15 -29.682 17.959 -7.637 1.00 25.00 O ATOM 0 HA2 GLY A 15 -27.041 17.018 -8.653 1.00 25.00 H new ATOM 0 HA3 GLY A 15 -28.247 15.870 -8.104 1.00 25.00 H new ATOM 188 N GLY A 16 -27.917 18.679 -6.430 1.00 25.00 N ATOM 189 CA GLY A 16 -28.652 19.729 -5.742 1.00 25.00 C ATOM 190 C GLY A 16 -29.119 19.232 -4.382 1.00 25.00 C ATOM 191 O GLY A 16 -30.186 18.624 -4.266 1.00 25.00 O ATOM 0 H GLY A 16 -26.928 18.633 -6.185 1.00 25.00 H new ATOM 0 HA2 GLY A 16 -28.018 20.607 -5.619 1.00 25.00 H new ATOM 0 HA3 GLY A 16 -29.510 20.036 -6.340 1.00 25.00 H new ATOM 195 N GLY A 17 -28.307 19.442 -3.353 1.00 25.00 N ATOM 196 CA GLY A 17 -28.627 18.939 -2.024 1.00 25.00 C ATOM 197 C GLY A 17 -27.539 19.152 -0.979 1.00 25.00 C ATOM 198 O GLY A 17 -27.261 20.292 -0.590 1.00 25.00 O ATOM 0 H GLY A 17 -27.427 19.954 -3.413 1.00 25.00 H new ATOM 0 HA2 GLY A 17 -29.541 19.422 -1.679 1.00 25.00 H new ATOM 0 HA3 GLY A 17 -28.837 17.872 -2.096 1.00 25.00 H new ATOM 211 N ASN A 19 -26.828 15.748 1.321 1.00 25.00 N ATOM 212 CA ASN A 19 -26.885 14.467 2.065 1.00 25.00 C ATOM 213 C ASN A 19 -26.126 13.258 1.468 1.00 25.00 C ATOM 214 O ASN A 19 -26.540 12.112 1.655 1.00 25.00 O ATOM 215 CB ASN A 19 -28.342 14.084 2.306 1.00 25.00 C ATOM 216 CG ASN A 19 -28.514 13.204 3.527 1.00 25.00 C ATOM 217 OD1 ASN A 19 -27.566 12.889 4.241 1.00 25.00 O ATOM 218 ND2 ASN A 19 -29.723 12.828 3.785 1.00 25.00 N ATOM 0 HA ASN A 19 -26.346 14.680 2.988 1.00 25.00 H new ATOM 0 HB2 ASN A 19 -28.937 14.989 2.427 1.00 25.00 H new ATOM 0 HB3 ASN A 19 -28.728 13.564 1.429 1.00 25.00 H new ATOM 0 HD21 ASN A 19 -29.914 12.251 4.604 1.00 25.00 H new ATOM 0 HD22 ASN A 19 -30.487 13.109 3.170 1.00 25.00 H new ATOM 225 N CYS A 20 -24.998 13.490 0.810 1.00 25.00 N ATOM 226 CA CYS A 20 -24.112 12.388 0.411 1.00 25.00 C ATOM 227 C CYS A 20 -22.868 12.380 1.319 1.00 25.00 C ATOM 228 O CYS A 20 -22.170 11.368 1.413 1.00 25.00 O ATOM 229 CB CYS A 20 -23.728 12.444 -1.061 1.00 25.00 C ATOM 230 SG CYS A 20 -25.091 12.071 -2.217 1.00 25.00 S ATOM 0 H CYS A 20 -24.671 14.418 0.540 1.00 25.00 H new ATOM 0 HA CYS A 20 -24.658 11.453 0.538 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -23.341 13.438 -1.285 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -22.916 11.739 -1.238 1.00 25.00 H new ATOM 0 HG CYS A 20 -24.657 12.149 -3.440 1.00 25.00 H new ATOM 244 N PHE A 22 -20.108 14.908 1.745 1.00 25.00 N ATOM 245 CA PHE A 22 -18.914 15.725 1.440 1.00 25.00 C ATOM 246 C PHE A 22 -19.183 17.185 1.794 1.00 25.00 C ATOM 247 O PHE A 22 -18.351 17.823 2.438 1.00 25.00 O ATOM 248 CB PHE A 22 -18.497 15.602 -0.028 1.00 25.00 C ATOM 249 CG PHE A 22 -17.319 16.459 -0.397 1.00 25.00 C ATOM 250 CD1 PHE A 22 -16.007 15.982 -0.226 1.00 25.00 C ATOM 251 CD2 PHE A 22 -17.514 17.744 -0.940 1.00 25.00 C ATOM 252 CE1 PHE A 22 -14.893 16.783 -0.584 1.00 25.00 C ATOM 253 CE2 PHE A 22 -16.411 18.554 -1.302 1.00 25.00 C ATOM 254 CZ PHE A 22 -15.098 18.072 -1.124 1.00 25.00 C ATOM 0 HA PHE A 22 -18.088 15.349 2.044 1.00 25.00 H new ATOM 0 HB2 PHE A 22 -18.258 14.560 -0.242 1.00 25.00 H new ATOM 0 HB3 PHE A 22 -19.343 15.872 -0.660 1.00 25.00 H new ATOM 0 HD1 PHE A 22 -15.846 14.995 0.182 1.00 25.00 H new ATOM 0 HD2 PHE A 22 -18.518 18.116 -1.082 1.00 25.00 H new ATOM 0 HE1 PHE A 22 -13.890 16.408 -0.444 1.00 25.00 H new ATOM 0 HE2 PHE A 22 -16.575 19.539 -1.714 1.00 25.00 H new ATOM 0 HZ PHE A 22 -14.253 18.686 -1.399 1.00 25.00 H new ATOM 264 N CYS A 23 -20.349 17.708 1.431 1.00 25.00 N ATOM 265 CA CYS A 23 -20.707 19.078 1.805 1.00 25.00 C ATOM 266 C CYS A 23 -20.878 19.106 3.332 1.00 25.00 C ATOM 267 O CYS A 23 -20.434 20.031 4.022 1.00 25.00 O ATOM 268 CB CYS A 23 -21.970 19.560 1.062 1.00 25.00 C ATOM 269 SG CYS A 23 -23.563 18.997 1.757 1.00 25.00 S ATOM 0 H CYS A 23 -21.056 17.215 0.886 1.00 25.00 H new ATOM 0 HA CYS A 23 -19.920 19.772 1.510 1.00 25.00 H new ATOM 0 HB2 CYS A 23 -21.966 20.650 1.047 1.00 25.00 H new ATOM 0 HB3 CYS A 23 -21.909 19.227 0.026 1.00 25.00 H new ATOM 0 HG CYS A 23 -24.540 19.472 1.043 1.00 25.00 H new