USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 98 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 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.386 X(o=-0.39,f=-0.4) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.145 USER MOD Single : A 27 HIS : no HE2:sc= -2.85 K(o=-2.8,f=-3.8) USER MOD Single : A 28 HIS : no HD1:sc= -0.422 X(o=-0.42,f=-0.093) USER MOD ----------------------------------------------------------------- ATOM 126 N GLY A 12 7.287 -9.770 -7.923 1.00 14.43 N ATOM 127 CA GLY A 12 8.126 -9.048 -8.861 1.00 3.10 C ATOM 128 C GLY A 12 7.469 -8.881 -10.217 1.00 4.42 C ATOM 129 O GLY A 12 8.128 -8.519 -11.192 1.00 32.44 O ATOM 0 HA2 GLY A 12 8.362 -8.066 -8.451 1.00 3.10 H new ATOM 0 HA3 GLY A 12 9.071 -9.578 -8.981 1.00 3.10 H new ATOM 133 N GLU A 13 6.168 -9.145 -10.279 1.00 62.31 N ATOM 134 CA GLU A 13 5.424 -9.024 -11.527 1.00 35.01 C ATOM 135 C GLU A 13 4.145 -8.217 -11.321 1.00 74.31 C ATOM 136 O GLU A 13 3.845 -7.780 -10.210 1.00 0.22 O ATOM 137 CB GLU A 13 5.082 -10.409 -12.080 1.00 23.42 C ATOM 138 CG GLU A 13 6.302 -11.271 -12.358 1.00 44.04 C ATOM 139 CD GLU A 13 6.864 -11.055 -13.750 1.00 51.53 C ATOM 140 OE1 GLU A 13 6.222 -11.497 -14.725 1.00 73.52 O ATOM 141 OE2 GLU A 13 7.946 -10.441 -13.864 1.00 61.50 O ATOM 0 H GLU A 13 5.608 -9.444 -9.481 1.00 62.31 H new ATOM 0 HA GLU A 13 6.053 -8.499 -12.246 1.00 35.01 H new ATOM 0 HB2 GLU A 13 4.437 -10.926 -11.369 1.00 23.42 H new ATOM 0 HB3 GLU A 13 4.512 -10.292 -13.002 1.00 23.42 H new ATOM 0 HG2 GLU A 13 7.074 -11.051 -11.620 1.00 44.04 H new ATOM 0 HG3 GLU A 13 6.036 -12.321 -12.237 1.00 44.04 H new ATOM 148 N CYS A 14 3.394 -8.024 -12.401 1.00 2.35 N ATOM 149 CA CYS A 14 2.148 -7.269 -12.341 1.00 21.31 C ATOM 150 C CYS A 14 1.137 -7.809 -13.348 1.00 33.21 C ATOM 151 O CYS A 14 1.370 -7.778 -14.557 1.00 12.44 O ATOM 152 CB CYS A 14 2.412 -5.787 -12.611 1.00 52.31 C ATOM 153 SG CYS A 14 1.263 -4.660 -11.758 1.00 53.40 S ATOM 0 H CYS A 14 3.627 -8.380 -13.328 1.00 2.35 H new ATOM 0 HA CYS A 14 1.732 -7.380 -11.340 1.00 21.31 H new ATOM 0 HB2 CYS A 14 3.431 -5.549 -12.306 1.00 52.31 H new ATOM 0 HB3 CYS A 14 2.350 -5.608 -13.684 1.00 52.31 H new ATOM 0 HG CYS A 14 1.568 -3.430 -12.046 1.00 53.40 H new ATOM 158 N CYS A 15 0.012 -8.304 -12.841 1.00 63.14 N ATOM 159 CA CYS A 15 -1.036 -8.851 -13.695 1.00 25.34 C ATOM 160 C CYS A 15 -2.222 -7.895 -13.780 1.00 63.14 C ATOM 161 O CYS A 15 -2.920 -7.664 -12.793 1.00 4.53 O ATOM 162 CB CYS A 15 -1.498 -10.209 -13.162 1.00 74.04 C ATOM 163 SG CYS A 15 -2.297 -11.265 -14.414 1.00 12.14 S ATOM 0 H CYS A 15 -0.197 -8.337 -11.843 1.00 63.14 H new ATOM 0 HA CYS A 15 -0.625 -8.981 -14.696 1.00 25.34 H new ATOM 0 HB2 CYS A 15 -0.638 -10.738 -12.751 1.00 74.04 H new ATOM 0 HB3 CYS A 15 -2.195 -10.047 -12.340 1.00 74.04 H new ATOM 168 N CYS A 16 -2.444 -7.342 -14.968 1.00 72.52 N ATOM 169 CA CYS A 16 -3.545 -6.411 -15.185 1.00 22.41 C ATOM 170 C CYS A 16 -4.701 -7.095 -15.909 1.00 40.13 C ATOM 171 O CYS A 16 -4.503 -8.071 -16.632 1.00 22.13 O ATOM 172 CB CYS A 16 -3.067 -5.203 -15.992 1.00 5.54 C ATOM 173 SG CYS A 16 -1.513 -4.471 -15.384 1.00 43.01 S ATOM 0 H CYS A 16 -1.876 -7.523 -15.795 1.00 72.52 H new ATOM 0 HA CYS A 16 -3.899 -6.072 -14.211 1.00 22.41 H new ATOM 0 HB2 CYS A 16 -2.932 -5.504 -17.031 1.00 5.54 H new ATOM 0 HB3 CYS A 16 -3.845 -4.440 -15.979 1.00 5.54 H new ATOM 0 HG CYS A 16 -1.189 -3.458 -16.131 1.00 43.01 H new ATOM 178 N GLU A 17 -5.908 -6.574 -15.710 1.00 43.00 N ATOM 179 CA GLU A 17 -7.095 -7.135 -16.344 1.00 12.31 C ATOM 180 C GLU A 17 -6.945 -7.152 -17.862 1.00 64.04 C ATOM 181 O GLU A 17 -6.118 -6.444 -18.438 1.00 1.24 O ATOM 182 CB GLU A 17 -8.337 -6.331 -15.953 1.00 0.22 C ATOM 183 CG GLU A 17 -9.110 -6.931 -14.790 1.00 64.24 C ATOM 184 CD GLU A 17 -10.590 -7.075 -15.086 1.00 1.22 C ATOM 185 OE1 GLU A 17 -11.194 -8.063 -14.620 1.00 32.45 O ATOM 186 OE2 GLU A 17 -11.144 -6.200 -15.783 1.00 0.50 O ATOM 0 H GLU A 17 -6.089 -5.765 -15.115 1.00 43.00 H new ATOM 0 HA GLU A 17 -7.210 -8.162 -15.996 1.00 12.31 H new ATOM 0 HB2 GLU A 17 -8.035 -5.316 -15.693 1.00 0.22 H new ATOM 0 HB3 GLU A 17 -8.997 -6.256 -16.817 1.00 0.22 H new ATOM 0 HG2 GLU A 17 -8.695 -7.909 -14.549 1.00 64.24 H new ATOM 0 HG3 GLU A 17 -8.979 -6.303 -13.909 1.00 64.24 H new ATOM 193 N PRO A 18 -7.762 -7.981 -18.528 1.00 71.12 N ATOM 194 CA PRO A 18 -8.750 -8.829 -17.854 1.00 64.21 C ATOM 195 C PRO A 18 -8.099 -9.954 -17.056 1.00 13.23 C ATOM 196 O PRO A 18 -8.759 -10.630 -16.268 1.00 31.11 O ATOM 197 CB PRO A 18 -9.574 -9.402 -19.010 1.00 43.52 C ATOM 198 CG PRO A 18 -8.657 -9.365 -20.184 1.00 3.33 C ATOM 199 CD PRO A 18 -7.785 -8.155 -19.990 1.00 40.23 C ATOM 0 HA PRO A 18 -9.340 -8.269 -17.128 1.00 64.21 H new ATOM 0 HB2 PRO A 18 -9.902 -10.419 -18.796 1.00 43.52 H new ATOM 0 HB3 PRO A 18 -10.471 -8.809 -19.189 1.00 43.52 H new ATOM 0 HG2 PRO A 18 -8.057 -10.273 -20.240 1.00 3.33 H new ATOM 0 HG3 PRO A 18 -9.218 -9.296 -21.116 1.00 3.33 H new ATOM 0 HD2 PRO A 18 -6.784 -8.313 -20.392 1.00 40.23 H new ATOM 0 HD3 PRO A 18 -8.196 -7.279 -20.492 1.00 40.23 H new ATOM 207 N ASN A 19 -6.801 -10.148 -17.265 1.00 11.34 N ATOM 208 CA ASN A 19 -6.062 -11.191 -16.564 1.00 24.13 C ATOM 209 C ASN A 19 -6.275 -11.090 -15.056 1.00 73.44 C ATOM 210 O ASN A 19 -6.874 -10.133 -14.567 1.00 11.13 O ATOM 211 CB ASN A 19 -4.569 -11.092 -16.886 1.00 52.13 C ATOM 212 CG ASN A 19 -4.313 -10.777 -18.347 1.00 72.15 C ATOM 213 OD1 ASN A 19 -4.816 -11.462 -19.239 1.00 2.23 O ATOM 214 ND2 ASN A 19 -3.528 -9.737 -18.600 1.00 3.44 N ATOM 0 H ASN A 19 -6.240 -9.597 -17.914 1.00 11.34 H new ATOM 0 HA ASN A 19 -6.437 -12.157 -16.903 1.00 24.13 H new ATOM 0 HB2 ASN A 19 -4.117 -10.318 -16.266 1.00 52.13 H new ATOM 0 HB3 ASN A 19 -4.081 -12.032 -16.629 1.00 52.13 H new ATOM 0 HD21 ASN A 19 -3.320 -9.478 -19.564 1.00 3.44 H new ATOM 0 HD22 ASN A 19 -3.133 -9.197 -17.830 1.00 3.44 H new ATOM 221 N SER A 20 -5.781 -12.085 -14.326 1.00 42.14 N ATOM 222 CA SER A 20 -5.920 -12.110 -12.875 1.00 71.40 C ATOM 223 C SER A 20 -4.643 -12.622 -12.216 1.00 2.44 C ATOM 224 O SER A 20 -3.918 -13.436 -12.788 1.00 4.12 O ATOM 225 CB SER A 20 -7.104 -12.991 -12.471 1.00 21.05 C ATOM 226 OG SER A 20 -8.321 -12.267 -12.528 1.00 61.31 O ATOM 0 H SER A 20 -5.281 -12.884 -14.716 1.00 42.14 H new ATOM 0 HA SER A 20 -6.101 -11.091 -12.534 1.00 71.40 H new ATOM 0 HB2 SER A 20 -7.160 -13.856 -13.132 1.00 21.05 H new ATOM 0 HB3 SER A 20 -6.950 -13.371 -11.461 1.00 21.05 H new ATOM 0 HG SER A 20 -9.062 -12.852 -12.267 1.00 61.31 H new ATOM 232 N CYS A 21 -4.373 -12.137 -11.008 1.00 35.42 N ATOM 233 CA CYS A 21 -3.184 -12.543 -10.268 1.00 73.15 C ATOM 234 C CYS A 21 -3.523 -13.622 -9.244 1.00 24.12 C ATOM 235 O CYS A 21 -3.899 -13.320 -8.111 1.00 32.30 O ATOM 236 CB CYS A 21 -2.558 -11.336 -9.567 1.00 31.33 C ATOM 237 SG CYS A 21 -0.940 -11.677 -8.804 1.00 25.34 S ATOM 0 H CYS A 21 -4.962 -11.462 -10.521 1.00 35.42 H new ATOM 0 HA CYS A 21 -2.467 -12.954 -10.978 1.00 73.15 H new ATOM 0 HB2 CYS A 21 -2.444 -10.528 -10.290 1.00 31.33 H new ATOM 0 HB3 CYS A 21 -3.243 -10.981 -8.797 1.00 31.33 H new ATOM 0 HG CYS A 21 -0.491 -10.596 -8.238 1.00 25.34 H new ATOM 242 N ILE A 22 -3.385 -14.880 -9.650 1.00 53.31 N ATOM 243 CA ILE A 22 -3.675 -16.003 -8.768 1.00 2.05 C ATOM 244 C ILE A 22 -2.540 -17.022 -8.784 1.00 11.53 C ATOM 245 O ILE A 22 -1.787 -17.111 -9.753 1.00 63.53 O ATOM 246 CB ILE A 22 -4.987 -16.706 -9.163 1.00 64.32 C ATOM 247 CG1 ILE A 22 -6.071 -15.673 -9.476 1.00 45.24 C ATOM 248 CG2 ILE A 22 -5.443 -17.640 -8.052 1.00 63.44 C ATOM 249 CD1 ILE A 22 -6.540 -14.902 -8.262 1.00 64.41 C ATOM 0 H ILE A 22 -3.074 -15.147 -10.584 1.00 53.31 H new ATOM 0 HA ILE A 22 -3.780 -15.595 -7.763 1.00 2.05 H new ATOM 0 HB ILE A 22 -4.808 -17.300 -10.059 1.00 64.32 H new ATOM 0 HG12 ILE A 22 -5.689 -14.971 -10.217 1.00 45.24 H new ATOM 0 HG13 ILE A 22 -6.925 -16.179 -9.927 1.00 45.24 H new ATOM 0 HG21 ILE A 22 -6.371 -18.129 -8.346 1.00 63.44 H new ATOM 0 HG22 ILE A 22 -4.676 -18.394 -7.873 1.00 63.44 H new ATOM 0 HG23 ILE A 22 -5.608 -17.067 -7.140 1.00 63.44 H new ATOM 0 HD11 ILE A 22 -7.308 -14.188 -8.559 1.00 64.41 H new ATOM 0 HD12 ILE A 22 -6.952 -15.594 -7.528 1.00 64.41 H new ATOM 0 HD13 ILE A 22 -5.698 -14.367 -7.823 1.00 64.41 H new ATOM 261 N ASP A 23 -2.425 -17.788 -7.705 1.00 11.12 N ATOM 262 CA ASP A 23 -1.384 -18.803 -7.595 1.00 61.15 C ATOM 263 C ASP A 23 -0.002 -18.187 -7.791 1.00 21.43 C ATOM 264 O ASP A 23 0.953 -18.879 -8.144 1.00 14.43 O ATOM 265 CB ASP A 23 -1.612 -19.911 -8.625 1.00 32.22 C ATOM 266 CG ASP A 23 -0.962 -21.220 -8.221 1.00 3.43 C ATOM 267 OD1 ASP A 23 -0.544 -21.337 -7.050 1.00 63.31 O ATOM 268 OD2 ASP A 23 -0.870 -22.126 -9.076 1.00 2.25 O ATOM 0 H ASP A 23 -3.040 -17.725 -6.894 1.00 11.12 H new ATOM 0 HA ASP A 23 -1.433 -19.232 -6.594 1.00 61.15 H new ATOM 0 HB2 ASP A 23 -2.683 -20.066 -8.757 1.00 32.22 H new ATOM 0 HB3 ASP A 23 -1.215 -19.594 -9.589 1.00 32.22 H new ATOM 273 N GLY A 24 0.097 -16.882 -7.559 1.00 51.22 N ATOM 274 CA GLY A 24 1.365 -16.195 -7.716 1.00 5.41 C ATOM 275 C GLY A 24 1.742 -15.997 -9.171 1.00 21.41 C ATOM 276 O GLY A 24 2.833 -15.515 -9.479 1.00 15.45 O ATOM 0 H GLY A 24 -0.679 -16.288 -7.265 1.00 51.22 H new ATOM 0 HA2 GLY A 24 1.312 -15.225 -7.222 1.00 5.41 H new ATOM 0 HA3 GLY A 24 2.148 -16.765 -7.216 1.00 5.41 H new ATOM 280 N THR A 25 0.839 -16.373 -10.071 1.00 34.22 N ATOM 281 CA THR A 25 1.082 -16.238 -11.501 1.00 44.03 C ATOM 282 C THR A 25 -0.022 -15.430 -12.173 1.00 71.54 C ATOM 283 O THR A 25 -1.050 -15.137 -11.563 1.00 13.05 O ATOM 284 CB THR A 25 1.186 -17.614 -12.186 1.00 42.20 C ATOM 285 OG1 THR A 25 1.672 -17.460 -13.524 1.00 50.32 O ATOM 286 CG2 THR A 25 -0.166 -18.310 -12.209 1.00 72.11 C ATOM 0 H THR A 25 -0.068 -16.774 -9.834 1.00 34.22 H new ATOM 0 HA THR A 25 2.031 -15.713 -11.612 1.00 44.03 H new ATOM 0 HB THR A 25 1.883 -18.228 -11.615 1.00 42.20 H new ATOM 0 HG1 THR A 25 1.737 -18.339 -13.952 1.00 50.32 H new ATOM 0 HG21 THR A 25 -0.068 -19.280 -12.697 1.00 72.11 H new ATOM 0 HG22 THR A 25 -0.519 -18.452 -11.188 1.00 72.11 H new ATOM 0 HG23 THR A 25 -0.881 -17.698 -12.758 1.00 72.11 H new ATOM 294 N CYS A 26 0.196 -15.074 -13.435 1.00 32.12 N ATOM 295 CA CYS A 26 -0.781 -14.300 -14.191 1.00 72.41 C ATOM 296 C CYS A 26 -1.751 -15.220 -14.927 1.00 72.05 C ATOM 297 O CYS A 26 -1.430 -15.759 -15.987 1.00 25.32 O ATOM 298 CB CYS A 26 -0.073 -13.383 -15.190 1.00 14.30 C ATOM 299 SG CYS A 26 -1.077 -11.965 -15.737 1.00 53.52 S ATOM 0 H CYS A 26 1.041 -15.310 -13.955 1.00 32.12 H new ATOM 0 HA CYS A 26 -1.348 -13.691 -13.488 1.00 72.41 H new ATOM 0 HB2 CYS A 26 0.846 -13.011 -14.737 1.00 14.30 H new ATOM 0 HB3 CYS A 26 0.216 -13.968 -16.063 1.00 14.30 H new ATOM 304 N HIS A 27 -2.940 -15.394 -14.359 1.00 31.11 N ATOM 305 CA HIS A 27 -3.958 -16.248 -14.961 1.00 41.34 C ATOM 306 C HIS A 27 -4.679 -15.519 -16.091 1.00 41.23 C ATOM 307 O HIS A 27 -5.586 -14.722 -15.850 1.00 54.13 O ATOM 308 CB HIS A 27 -4.966 -16.699 -13.904 1.00 55.53 C ATOM 309 CG HIS A 27 -4.416 -17.706 -12.942 1.00 41.13 C ATOM 310 ND1 HIS A 27 -4.979 -18.950 -12.751 1.00 62.14 N ATOM 311 CD2 HIS A 27 -3.346 -17.648 -12.116 1.00 4.11 C ATOM 312 CE1 HIS A 27 -4.280 -19.613 -11.848 1.00 24.22 C ATOM 313 NE2 HIS A 27 -3.283 -18.845 -11.447 1.00 24.34 N ATOM 0 H HIS A 27 -3.222 -14.955 -13.483 1.00 31.11 H new ATOM 0 HA HIS A 27 -3.462 -17.125 -15.376 1.00 41.34 H new ATOM 0 HB2 HIS A 27 -5.310 -15.827 -13.347 1.00 55.53 H new ATOM 0 HB3 HIS A 27 -5.837 -17.123 -14.403 1.00 55.53 H new ATOM 0 HD1 HIS A 27 -5.806 -19.303 -13.232 1.00 62.14 H new ATOM 0 HD2 HIS A 27 -2.668 -16.815 -12.004 1.00 4.11 H new ATOM 0 HE1 HIS A 27 -4.488 -20.613 -11.497 1.00 24.22 H new ATOM 321 N HIS A 28 -4.269 -15.796 -17.325 1.00 23.52 N ATOM 322 CA HIS A 28 -4.876 -15.167 -18.492 1.00 44.22 C ATOM 323 C HIS A 28 -6.393 -15.321 -18.465 1.00 53.20 C ATOM 324 O HIS A 28 -6.931 -16.118 -17.697 1.00 54.42 O ATOM 325 CB HIS A 28 -4.313 -15.776 -19.777 1.00 5.52 C ATOM 326 CG HIS A 28 -4.275 -17.273 -19.764 1.00 4.34 C ATOM 327 ND1 HIS A 28 -3.222 -18.003 -20.273 1.00 22.43 N ATOM 328 CD2 HIS A 28 -5.167 -18.177 -19.297 1.00 55.13 C ATOM 329 CE1 HIS A 28 -3.470 -19.292 -20.122 1.00 25.23 C ATOM 330 NE2 HIS A 28 -4.644 -19.424 -19.532 1.00 21.52 N ATOM 0 H HIS A 28 -3.519 -16.452 -17.542 1.00 23.52 H new ATOM 0 HA HIS A 28 -4.636 -14.104 -18.467 1.00 44.22 H new ATOM 0 HB2 HIS A 28 -4.916 -15.443 -20.622 1.00 5.52 H new ATOM 0 HB3 HIS A 28 -3.304 -15.397 -19.937 1.00 5.52 H new ATOM 0 HD2 HIS A 28 -6.114 -17.958 -18.827 1.00 55.13 H new ATOM 0 HE1 HIS A 28 -2.823 -20.100 -20.429 1.00 25.23 H new ATOM 0 HE2 HIS A 28 -5.090 -20.309 -19.290 1.00 21.52 H new ATOM 338 N GLU A 29 -7.077 -14.552 -19.308 1.00 24.34 N ATOM 339 CA GLU A 29 -8.532 -14.603 -19.378 1.00 32.32 C ATOM 340 C GLU A 29 -9.016 -14.380 -20.808 1.00 30.32 C ATOM 341 O GLU A 29 -8.243 -13.987 -21.682 1.00 15.45 O ATOM 342 CB GLU A 29 -9.147 -13.553 -18.450 1.00 62.02 C ATOM 343 CG GLU A 29 -9.199 -13.983 -16.994 1.00 21.12 C ATOM 344 CD GLU A 29 -10.140 -15.150 -16.763 1.00 44.14 C ATOM 345 OE1 GLU A 29 -10.266 -15.590 -15.602 1.00 33.21 O ATOM 346 OE2 GLU A 29 -10.750 -15.622 -17.746 1.00 25.34 O ATOM 0 H GLU A 29 -6.646 -13.887 -19.951 1.00 24.34 H new ATOM 0 HA GLU A 29 -8.851 -15.594 -19.055 1.00 32.32 H new ATOM 0 HB2 GLU A 29 -8.572 -12.630 -18.527 1.00 62.02 H new ATOM 0 HB3 GLU A 29 -10.158 -13.328 -18.790 1.00 62.02 H new ATOM 0 HG2 GLU A 29 -8.197 -14.258 -16.664 1.00 21.12 H new ATOM 0 HG3 GLU A 29 -9.516 -13.139 -16.381 1.00 21.12 H new