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 92:sc= 0.0326 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00412 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot -64:sc= 0.0854 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 9 -16.378 11.231 -3.113 1.00 25.00 N ATOM 113 CA PRO A 9 -15.416 11.073 -4.253 1.00 25.00 C ATOM 114 C PRO A 9 -15.411 9.725 -4.954 1.00 25.00 C ATOM 115 O PRO A 9 -14.850 8.745 -4.495 1.00 25.00 O ATOM 116 CB PRO A 9 -14.088 11.439 -3.602 1.00 25.00 C ATOM 117 CG PRO A 9 -14.522 12.628 -2.714 1.00 25.00 C ATOM 118 CD PRO A 9 -15.970 12.364 -2.260 1.00 25.00 C ATOM 0 HA PRO A 9 -15.688 11.704 -5.099 1.00 25.00 H new ATOM 0 HB2 PRO A 9 -13.673 10.617 -3.019 1.00 25.00 H new ATOM 0 HB3 PRO A 9 -13.333 11.724 -4.334 1.00 25.00 H new ATOM 0 HG2 PRO A 9 -13.862 12.724 -1.852 1.00 25.00 H new ATOM 0 HG3 PRO A 9 -14.459 13.564 -3.269 1.00 25.00 H new ATOM 0 HD2 PRO A 9 -16.022 12.112 -1.201 1.00 25.00 H new ATOM 0 HD3 PRO A 9 -16.607 13.235 -2.413 1.00 25.00 H new ATOM 126 N GLY A 10 -16.132 9.693 -6.077 1.00 25.00 N ATOM 127 CA GLY A 10 -16.358 8.476 -6.839 1.00 25.00 C ATOM 128 C GLY A 10 -17.834 8.217 -6.981 1.00 25.00 C ATOM 129 O GLY A 10 -18.284 7.587 -7.939 1.00 25.00 O ATOM 0 H GLY A 10 -16.575 10.518 -6.480 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -15.901 8.565 -7.824 1.00 25.00 H new ATOM 0 HA3 GLY A 10 -15.880 7.633 -6.341 1.00 25.00 H new ATOM 133 N CYS A 11 -18.603 8.688 -6.010 1.00 25.00 N ATOM 134 CA CYS A 11 -20.049 8.533 -5.974 1.00 25.00 C ATOM 135 C CYS A 11 -20.786 9.643 -6.706 1.00 25.00 C ATOM 136 O CYS A 11 -20.159 10.538 -7.299 1.00 25.00 O ATOM 137 CB CYS A 11 -20.523 8.589 -4.518 1.00 25.00 C ATOM 138 SG CYS A 11 -20.595 10.270 -3.790 1.00 25.00 S ATOM 0 H CYS A 11 -18.231 9.199 -5.209 1.00 25.00 H new ATOM 0 HA CYS A 11 -20.267 7.581 -6.458 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -21.515 8.140 -4.457 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -19.857 7.975 -3.911 1.00 25.00 H new ATOM 0 HG CYS A 11 -21.782 10.770 -3.968 1.00 25.00 H new ATOM 143 N THR A 12 -22.085 9.587 -6.643 1.00 25.00 N ATOM 144 CA THR A 12 -22.946 10.632 -7.184 1.00 25.00 C ATOM 145 C THR A 12 -23.469 11.419 -5.957 1.00 25.00 C ATOM 146 O THR A 12 -23.875 10.826 -4.925 1.00 25.00 O ATOM 147 CB THR A 12 -24.103 10.043 -7.973 1.00 25.00 C ATOM 148 OG1 THR A 12 -24.703 8.994 -7.216 1.00 25.00 O ATOM 149 CG2 THR A 12 -23.592 9.433 -9.310 1.00 25.00 C ATOM 0 H THR A 12 -22.593 8.814 -6.214 1.00 25.00 H new ATOM 0 HA THR A 12 -22.399 11.273 -7.876 1.00 25.00 H new ATOM 0 HB THR A 12 -24.821 10.837 -8.178 1.00 25.00 H new ATOM 0 HG1 THR A 12 -25.451 8.613 -7.721 1.00 25.00 H new ATOM 0 HG21 THR A 12 -24.433 9.015 -9.864 1.00 25.00 H new ATOM 0 HG22 THR A 12 -23.115 10.211 -9.906 1.00 25.00 H new ATOM 0 HG23 THR A 12 -22.870 8.645 -9.098 1.00 25.00 H new ATOM 181 N GLY A 15 -20.396 18.289 -6.203 1.00 25.00 N ATOM 182 CA GLY A 15 -20.181 19.025 -7.444 1.00 25.00 C ATOM 183 C GLY A 15 -20.044 20.478 -7.037 1.00 25.00 C ATOM 184 O GLY A 15 -20.650 21.357 -7.662 1.00 25.00 O ATOM 0 HA2 GLY A 15 -19.285 18.675 -7.957 1.00 25.00 H new ATOM 0 HA3 GLY A 15 -21.016 18.887 -8.131 1.00 25.00 H new ATOM 188 N GLY A 16 -19.342 20.711 -5.959 1.00 25.00 N ATOM 189 CA GLY A 16 -19.229 22.032 -5.372 1.00 25.00 C ATOM 190 C GLY A 16 -18.854 21.825 -3.919 1.00 25.00 C ATOM 191 O GLY A 16 -18.866 20.657 -3.438 1.00 25.00 O ATOM 0 H GLY A 16 -18.827 19.988 -5.456 1.00 25.00 H new ATOM 0 HA2 GLY A 16 -18.472 22.623 -5.888 1.00 25.00 H new ATOM 0 HA3 GLY A 16 -20.170 22.576 -5.456 1.00 25.00 H new ATOM 195 N GLY A 17 -18.514 22.903 -3.233 1.00 25.00 N ATOM 196 CA GLY A 17 -18.128 22.811 -1.821 1.00 25.00 C ATOM 197 C GLY A 17 -19.270 22.432 -0.906 1.00 25.00 C ATOM 198 O GLY A 17 -20.382 22.984 -1.015 1.00 25.00 O ATOM 0 H GLY A 17 -18.495 23.847 -3.619 1.00 25.00 H new ATOM 0 HA2 GLY A 17 -17.331 22.075 -1.718 1.00 25.00 H new ATOM 0 HA3 GLY A 17 -17.720 23.770 -1.501 1.00 25.00 H new ATOM 211 N ASN A 19 -21.907 20.586 -0.500 1.00 25.00 N ATOM 212 CA ASN A 19 -22.858 20.133 -1.518 1.00 25.00 C ATOM 213 C ASN A 19 -23.759 18.905 -1.291 1.00 25.00 C ATOM 214 O ASN A 19 -24.980 19.045 -1.257 1.00 25.00 O ATOM 215 CB ASN A 19 -22.067 19.907 -2.829 1.00 25.00 C ATOM 216 CG ASN A 19 -22.958 19.798 -4.042 1.00 25.00 C ATOM 217 OD1 ASN A 19 -23.215 18.722 -4.496 1.00 25.00 O ATOM 218 ND2 ASN A 19 -23.411 20.883 -4.565 1.00 25.00 N ATOM 0 HA ASN A 19 -23.590 20.940 -1.512 1.00 25.00 H new ATOM 0 HB2 ASN A 19 -21.367 20.730 -2.972 1.00 25.00 H new ATOM 0 HB3 ASN A 19 -21.474 18.997 -2.737 1.00 25.00 H new ATOM 0 HD21 ASN A 19 -24.008 20.840 -5.391 1.00 25.00 H new ATOM 0 HD22 ASN A 19 -23.173 21.786 -4.154 1.00 25.00 H new ATOM 225 N CYS A 20 -23.170 17.730 -1.249 1.00 25.00 N ATOM 226 CA CYS A 20 -23.930 16.491 -1.225 1.00 25.00 C ATOM 227 C CYS A 20 -23.241 15.415 -0.407 1.00 25.00 C ATOM 228 O CYS A 20 -22.514 14.583 -0.913 1.00 25.00 O ATOM 229 CB CYS A 20 -24.184 16.021 -2.666 1.00 25.00 C ATOM 230 SG CYS A 20 -25.287 14.573 -2.843 1.00 25.00 S ATOM 0 H CYS A 20 -22.158 17.602 -1.231 1.00 25.00 H new ATOM 0 HA CYS A 20 -24.885 16.683 -0.737 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -24.610 16.851 -3.230 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -23.225 15.783 -3.126 1.00 25.00 H new ATOM 0 HG CYS A 20 -25.420 14.281 -4.103 1.00 25.00 H new ATOM 244 N PHE A 22 -20.703 15.293 1.743 1.00 25.00 N ATOM 245 CA PHE A 22 -19.258 15.416 2.040 1.00 25.00 C ATOM 246 C PHE A 22 -18.978 15.984 3.441 1.00 25.00 C ATOM 247 O PHE A 22 -18.613 15.266 4.345 1.00 25.00 O ATOM 248 CB PHE A 22 -18.562 16.235 0.945 1.00 25.00 C ATOM 249 CG PHE A 22 -17.058 16.232 1.046 1.00 25.00 C ATOM 250 CD1 PHE A 22 -16.302 15.212 0.441 1.00 25.00 C ATOM 251 CD2 PHE A 22 -16.406 17.278 1.725 1.00 25.00 C ATOM 252 CE1 PHE A 22 -14.904 15.238 0.497 1.00 25.00 C ATOM 253 CE2 PHE A 22 -14.993 17.296 1.782 1.00 25.00 C ATOM 254 CZ PHE A 22 -14.238 16.292 1.173 1.00 25.00 C ATOM 0 HA PHE A 22 -18.840 14.409 2.044 1.00 25.00 H new ATOM 0 HB2 PHE A 22 -18.852 15.842 -0.029 1.00 25.00 H new ATOM 0 HB3 PHE A 22 -18.918 17.264 0.992 1.00 25.00 H new ATOM 0 HD1 PHE A 22 -16.804 14.404 -0.070 1.00 25.00 H new ATOM 0 HD2 PHE A 22 -16.980 18.061 2.199 1.00 25.00 H new ATOM 0 HE1 PHE A 22 -14.331 14.454 0.024 1.00 25.00 H new ATOM 0 HE2 PHE A 22 -14.491 18.097 2.304 1.00 25.00 H new ATOM 0 HZ PHE A 22 -13.159 16.318 1.216 1.00 25.00 H new ATOM 264 N CYS A 23 -19.171 17.287 3.591 1.00 25.00 N ATOM 265 CA CYS A 23 -19.095 17.906 4.927 1.00 25.00 C ATOM 266 C CYS A 23 -20.377 17.434 5.604 1.00 25.00 C ATOM 267 O CYS A 23 -20.419 16.985 6.718 1.00 25.00 O ATOM 268 CB CYS A 23 -19.004 19.426 4.838 1.00 25.00 C ATOM 269 SG CYS A 23 -20.195 20.171 3.700 1.00 25.00 S ATOM 0 H CYS A 23 -19.378 17.933 2.829 1.00 25.00 H new ATOM 0 HA CYS A 23 -18.203 17.620 5.484 1.00 25.00 H new ATOM 0 HB2 CYS A 23 -19.155 19.847 5.832 1.00 25.00 H new ATOM 0 HB3 CYS A 23 -17.997 19.701 4.525 1.00 25.00 H new ATOM 0 HG CYS A 23 -19.945 19.773 2.488 1.00 25.00 H new