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 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc=-0.00286 X(o=-0.0029,f=-0.38) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc=-0.00563 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 9 -16.572 10.640 -2.488 1.00 25.00 N ATOM 113 CA PRO A 9 -16.447 11.651 -3.562 1.00 25.00 C ATOM 114 C PRO A 9 -16.258 11.144 -4.991 1.00 25.00 C ATOM 115 O PRO A 9 -15.396 10.314 -5.291 1.00 25.00 O ATOM 116 CB PRO A 9 -15.298 12.505 -3.064 1.00 25.00 C ATOM 117 CG PRO A 9 -15.600 12.599 -1.593 1.00 25.00 C ATOM 118 CD PRO A 9 -16.195 11.239 -1.191 1.00 25.00 C ATOM 0 HA PRO A 9 -17.388 12.184 -3.702 1.00 25.00 H new ATOM 0 HB2 PRO A 9 -14.331 12.040 -3.254 1.00 25.00 H new ATOM 0 HB3 PRO A 9 -15.280 13.485 -3.541 1.00 25.00 H new ATOM 0 HG2 PRO A 9 -14.696 12.813 -1.023 1.00 25.00 H new ATOM 0 HG3 PRO A 9 -16.303 13.407 -1.391 1.00 25.00 H new ATOM 0 HD2 PRO A 9 -15.470 10.624 -0.659 1.00 25.00 H new ATOM 0 HD3 PRO A 9 -17.058 11.355 -0.535 1.00 25.00 H new ATOM 126 N GLY A 10 -17.222 11.537 -5.815 1.00 25.00 N ATOM 127 CA GLY A 10 -17.568 10.775 -7.003 1.00 25.00 C ATOM 128 C GLY A 10 -18.626 9.785 -6.527 1.00 25.00 C ATOM 129 O GLY A 10 -18.876 8.734 -7.123 1.00 25.00 O ATOM 0 H GLY A 10 -17.778 12.382 -5.679 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -17.955 11.422 -7.790 1.00 25.00 H new ATOM 0 HA3 GLY A 10 -16.698 10.261 -7.412 1.00 25.00 H new ATOM 133 N CYS A 11 -19.211 10.121 -5.382 1.00 25.00 N ATOM 134 CA CYS A 11 -20.129 9.249 -4.666 1.00 25.00 C ATOM 135 C CYS A 11 -21.497 9.301 -5.330 1.00 25.00 C ATOM 136 O CYS A 11 -21.977 8.301 -5.868 1.00 25.00 O ATOM 137 CB CYS A 11 -20.177 9.686 -3.214 1.00 25.00 C ATOM 138 SG CYS A 11 -20.343 8.405 -1.918 1.00 25.00 S ATOM 0 H CYS A 11 -19.058 11.018 -4.921 1.00 25.00 H new ATOM 0 HA CYS A 11 -19.792 8.213 -4.698 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -19.267 10.249 -3.008 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -21.012 10.378 -3.104 1.00 25.00 H new ATOM 0 HG CYS A 11 -20.364 8.971 -0.748 1.00 25.00 H new ATOM 143 N THR A 12 -22.084 10.490 -5.348 1.00 25.00 N ATOM 144 CA THR A 12 -23.405 10.704 -5.936 1.00 25.00 C ATOM 145 C THR A 12 -23.411 11.827 -6.975 1.00 25.00 C ATOM 146 O THR A 12 -24.423 12.044 -7.656 1.00 25.00 O ATOM 147 CB THR A 12 -24.416 11.065 -4.833 1.00 25.00 C ATOM 148 OG1 THR A 12 -23.985 12.257 -4.178 1.00 25.00 O ATOM 149 CG2 THR A 12 -24.495 9.958 -3.785 1.00 25.00 C ATOM 0 H THR A 12 -21.662 11.333 -4.958 1.00 25.00 H new ATOM 0 HA THR A 12 -23.680 9.774 -6.433 1.00 25.00 H new ATOM 0 HB THR A 12 -25.394 11.199 -5.295 1.00 25.00 H new ATOM 0 HG1 THR A 12 -24.625 12.494 -3.475 1.00 25.00 H new ATOM 0 HG21 THR A 12 -25.216 10.236 -3.016 1.00 25.00 H new ATOM 0 HG22 THR A 12 -24.811 9.029 -4.260 1.00 25.00 H new ATOM 0 HG23 THR A 12 -23.515 9.817 -3.330 1.00 25.00 H new ATOM 181 N GLY A 15 -19.440 12.719 -11.302 1.00 25.00 N ATOM 182 CA GLY A 15 -18.258 11.893 -11.497 1.00 25.00 C ATOM 183 C GLY A 15 -16.958 12.673 -11.591 1.00 25.00 C ATOM 184 O GLY A 15 -15.894 12.070 -11.712 1.00 25.00 O ATOM 0 HA2 GLY A 15 -18.184 11.185 -10.672 1.00 25.00 H new ATOM 0 HA3 GLY A 15 -18.384 11.309 -12.408 1.00 25.00 H new ATOM 188 N GLY A 16 -17.035 13.997 -11.538 1.00 25.00 N ATOM 189 CA GLY A 16 -15.847 14.841 -11.620 1.00 25.00 C ATOM 190 C GLY A 16 -15.675 15.727 -10.398 1.00 25.00 C ATOM 191 O GLY A 16 -16.516 15.717 -9.492 1.00 25.00 O ATOM 0 H GLY A 16 -17.910 14.512 -11.438 1.00 25.00 H new ATOM 0 HA2 GLY A 16 -14.965 14.211 -11.734 1.00 25.00 H new ATOM 0 HA3 GLY A 16 -15.910 15.465 -12.511 1.00 25.00 H new ATOM 195 N GLY A 17 -14.594 16.498 -10.373 1.00 25.00 N ATOM 196 CA GLY A 17 -14.326 17.409 -9.267 1.00 25.00 C ATOM 197 C GLY A 17 -15.122 18.699 -9.356 1.00 25.00 C ATOM 198 O GLY A 17 -15.862 18.921 -10.320 1.00 25.00 O ATOM 0 H GLY A 17 -13.887 16.510 -11.108 1.00 25.00 H new ATOM 0 HA2 GLY A 17 -14.559 16.909 -8.327 1.00 25.00 H new ATOM 0 HA3 GLY A 17 -13.262 17.645 -9.248 1.00 25.00 H new ATOM 211 N ASN A 19 -17.949 20.717 -8.955 1.00 25.00 N ATOM 212 CA ASN A 19 -19.425 20.788 -8.963 1.00 25.00 C ATOM 213 C ASN A 19 -20.144 20.004 -7.860 1.00 25.00 C ATOM 214 O ASN A 19 -21.231 20.405 -7.427 1.00 25.00 O ATOM 215 CB ASN A 19 -19.917 20.266 -10.325 1.00 25.00 C ATOM 216 CG ASN A 19 -21.420 20.342 -10.468 1.00 25.00 C ATOM 217 OD1 ASN A 19 -22.141 19.417 -10.098 1.00 25.00 O ATOM 218 ND2 ASN A 19 -21.898 21.413 -11.034 1.00 25.00 N ATOM 0 HA ASN A 19 -19.669 21.834 -8.777 1.00 25.00 H new ATOM 0 HB2 ASN A 19 -19.450 20.845 -11.122 1.00 25.00 H new ATOM 0 HB3 ASN A 19 -19.595 19.232 -10.451 1.00 25.00 H new ATOM 0 HD21 ASN A 19 -22.903 21.506 -11.184 1.00 25.00 H new ATOM 0 HD22 ASN A 19 -21.268 22.159 -11.327 1.00 25.00 H new ATOM 225 N CYS A 20 -19.581 18.889 -7.434 1.00 25.00 N ATOM 226 CA CYS A 20 -20.239 18.027 -6.457 1.00 25.00 C ATOM 227 C CYS A 20 -19.230 17.332 -5.545 1.00 25.00 C ATOM 228 O CYS A 20 -18.253 16.756 -6.026 1.00 25.00 O ATOM 229 CB CYS A 20 -21.047 16.995 -7.221 1.00 25.00 C ATOM 230 SG CYS A 20 -22.154 15.920 -6.251 1.00 25.00 S ATOM 0 H CYS A 20 -18.669 18.555 -7.746 1.00 25.00 H new ATOM 0 HA CYS A 20 -20.882 18.632 -5.818 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -21.650 17.519 -7.963 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -20.351 16.358 -7.768 1.00 25.00 H new ATOM 0 HG CYS A 20 -22.771 15.100 -7.049 1.00 25.00 H new ATOM 244 N PHE A 22 -16.459 17.237 -3.945 1.00 25.00 N ATOM 245 CA PHE A 22 -15.013 17.545 -3.887 1.00 25.00 C ATOM 246 C PHE A 22 -14.745 18.988 -3.453 1.00 25.00 C ATOM 247 O PHE A 22 -13.751 19.276 -2.784 1.00 25.00 O ATOM 248 CB PHE A 22 -14.371 17.312 -5.250 1.00 25.00 C ATOM 249 CG PHE A 22 -14.278 15.862 -5.639 1.00 25.00 C ATOM 250 CD1 PHE A 22 -13.216 15.069 -5.166 1.00 25.00 C ATOM 251 CD2 PHE A 22 -15.234 15.283 -6.492 1.00 25.00 C ATOM 252 CE1 PHE A 22 -13.098 13.715 -5.557 1.00 25.00 C ATOM 253 CE2 PHE A 22 -15.124 13.932 -6.888 1.00 25.00 C ATOM 254 CZ PHE A 22 -14.050 13.151 -6.423 1.00 25.00 C ATOM 0 HA PHE A 22 -14.577 16.879 -3.143 1.00 25.00 H new ATOM 0 HB2 PHE A 22 -14.945 17.845 -6.007 1.00 25.00 H new ATOM 0 HB3 PHE A 22 -13.370 17.743 -5.248 1.00 25.00 H new ATOM 0 HD1 PHE A 22 -12.484 15.499 -4.498 1.00 25.00 H new ATOM 0 HD2 PHE A 22 -16.062 15.878 -6.848 1.00 25.00 H new ATOM 0 HE1 PHE A 22 -12.278 13.116 -5.191 1.00 25.00 H new ATOM 0 HE2 PHE A 22 -15.863 13.499 -7.546 1.00 25.00 H new ATOM 0 HZ PHE A 22 -13.958 12.120 -6.731 1.00 25.00 H new ATOM 264 N CYS A 23 -15.648 19.882 -3.826 1.00 25.00 N ATOM 265 CA CYS A 23 -15.593 21.298 -3.440 1.00 25.00 C ATOM 266 C CYS A 23 -16.981 21.545 -2.864 1.00 25.00 C ATOM 267 O CYS A 23 -17.765 22.359 -3.349 1.00 25.00 O ATOM 268 CB CYS A 23 -15.331 22.166 -4.677 1.00 25.00 C ATOM 269 SG CYS A 23 -14.162 21.390 -5.844 1.00 25.00 S ATOM 0 H CYS A 23 -16.451 19.650 -4.411 1.00 25.00 H new ATOM 0 HA CYS A 23 -14.798 21.539 -2.734 1.00 25.00 H new ATOM 0 HB2 CYS A 23 -16.275 22.358 -5.188 1.00 25.00 H new ATOM 0 HB3 CYS A 23 -14.936 23.132 -4.362 1.00 25.00 H new ATOM 0 HG CYS A 23 -13.986 22.173 -6.867 1.00 25.00 H new