USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 MET CE :methyl -109:sc= -4.36 (180deg=-5.74!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.236 K(o=-0.24,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 128 N ALA A 10 -1.237 1.474 -3.130 1.00 0.00 N ATOM 129 CA ALA A 10 -2.343 2.120 -2.465 1.00 0.00 C ATOM 130 C ALA A 10 -2.229 1.918 -0.963 1.00 0.00 C ATOM 131 O ALA A 10 -1.676 0.920 -0.502 1.00 0.00 O ATOM 132 CB ALA A 10 -3.666 1.574 -2.981 1.00 0.00 C ATOM 0 HA ALA A 10 -2.311 3.188 -2.679 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.490 2.072 -2.469 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.742 1.757 -4.053 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.716 0.502 -2.791 1.00 0.00 H new ATOM 138 N PRO A 11 -2.744 2.862 -0.177 1.00 0.00 N ATOM 139 CA PRO A 11 -2.698 2.800 1.280 1.00 0.00 C ATOM 140 C PRO A 11 -3.918 2.101 1.857 1.00 0.00 C ATOM 141 O PRO A 11 -4.903 2.739 2.229 1.00 0.00 O ATOM 142 CB PRO A 11 -2.721 4.269 1.621 1.00 0.00 C ATOM 143 CG PRO A 11 -3.745 4.774 0.673 1.00 0.00 C ATOM 144 CD PRO A 11 -3.421 4.094 -0.630 1.00 0.00 C ATOM 0 HA PRO A 11 -1.848 2.243 1.673 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.001 4.445 2.660 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.751 4.741 1.468 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.752 4.528 1.009 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.697 5.859 0.577 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.318 3.876 -1.210 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.775 4.706 -1.259 1.00 0.00 H new ATOM 152 N ALA A 12 -3.848 0.788 1.921 1.00 0.00 N ATOM 153 CA ALA A 12 -4.964 -0.004 2.450 1.00 0.00 C ATOM 154 C ALA A 12 -6.249 0.327 1.700 1.00 0.00 C ATOM 155 O ALA A 12 -7.287 0.583 2.304 1.00 0.00 O ATOM 156 CB ALA A 12 -5.142 0.273 3.927 1.00 0.00 C ATOM 0 H ALA A 12 -3.042 0.240 1.619 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.739 -1.061 2.311 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.973 -0.319 4.311 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.229 0.006 4.460 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.352 1.332 4.076 1.00 0.00 H new ATOM 162 N CYS A 13 -6.155 0.330 0.381 1.00 0.00 N ATOM 163 CA CYS A 13 -7.276 0.648 -0.474 1.00 0.00 C ATOM 164 C CYS A 13 -7.905 -0.643 -1.032 1.00 0.00 C ATOM 165 O CYS A 13 -7.220 -1.478 -1.621 1.00 0.00 O ATOM 166 CB CYS A 13 -6.746 1.530 -1.612 1.00 0.00 C ATOM 167 SG CYS A 13 -8.013 2.192 -2.730 1.00 0.00 S ATOM 0 H CYS A 13 -5.296 0.111 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.051 1.174 0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.196 2.365 -1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.034 0.950 -2.199 1.00 0.00 H new ATOM 172 N MET A 14 -9.214 -0.792 -0.818 1.00 0.00 N ATOM 173 CA MET A 14 -9.980 -1.965 -1.259 1.00 0.00 C ATOM 174 C MET A 14 -11.260 -1.484 -1.941 1.00 0.00 C ATOM 175 O MET A 14 -11.957 -0.643 -1.384 1.00 0.00 O ATOM 176 CB MET A 14 -10.339 -2.814 -0.035 1.00 0.00 C ATOM 177 CG MET A 14 -9.173 -3.605 0.514 1.00 0.00 C ATOM 178 SD MET A 14 -9.032 -3.499 2.308 1.00 0.00 S ATOM 179 CE MET A 14 -8.705 -1.751 2.520 1.00 0.00 C ATOM 0 H MET A 14 -9.779 -0.097 -0.330 1.00 0.00 H new ATOM 0 HA MET A 14 -9.392 -2.562 -1.956 1.00 0.00 H new ATOM 0 HB2 MET A 14 -10.727 -2.162 0.748 1.00 0.00 H new ATOM 0 HB3 MET A 14 -11.141 -3.502 -0.303 1.00 0.00 H new ATOM 0 HG2 MET A 14 -9.282 -4.650 0.225 1.00 0.00 H new ATOM 0 HG3 MET A 14 -8.250 -3.243 0.061 1.00 0.00 H new ATOM 0 HE1 MET A 14 -7.669 -1.609 2.829 1.00 0.00 H new ATOM 0 HE2 MET A 14 -8.876 -1.232 1.577 1.00 0.00 H new ATOM 0 HE3 MET A 14 -9.370 -1.346 3.283 1.00 0.00 H new ATOM 189 N ALA A 15 -11.552 -1.944 -3.160 1.00 0.00 N ATOM 190 CA ALA A 15 -12.732 -1.441 -3.865 1.00 0.00 C ATOM 191 C ALA A 15 -14.007 -1.409 -3.005 1.00 0.00 C ATOM 192 O ALA A 15 -14.734 -0.415 -2.992 1.00 0.00 O ATOM 193 CB ALA A 15 -13.015 -2.239 -5.129 1.00 0.00 C ATOM 0 H ALA A 15 -11.007 -2.642 -3.666 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.479 -0.412 -4.120 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.898 -1.835 -5.624 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.160 -2.172 -5.801 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.190 -3.283 -4.869 1.00 0.00 H new ATOM 199 N SER A 16 -14.291 -2.528 -2.326 1.00 0.00 N ATOM 200 CA SER A 16 -15.497 -2.673 -1.502 1.00 0.00 C ATOM 201 C SER A 16 -15.601 -1.606 -0.422 1.00 0.00 C ATOM 202 O SER A 16 -16.686 -1.112 -0.116 1.00 0.00 O ATOM 203 CB SER A 16 -15.505 -4.055 -0.845 1.00 0.00 C ATOM 204 OG SER A 16 -14.279 -4.312 -0.183 1.00 0.00 O ATOM 0 H SER A 16 -13.694 -3.355 -2.332 1.00 0.00 H new ATOM 0 HA SER A 16 -16.355 -2.555 -2.164 1.00 0.00 H new ATOM 0 HB2 SER A 16 -16.327 -4.117 -0.132 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.681 -4.820 -1.602 1.00 0.00 H new ATOM 0 HG SER A 16 -14.310 -5.200 0.230 1.00 0.00 H new ATOM 210 N CYS A 17 -14.462 -1.248 0.128 1.00 0.00 N ATOM 211 CA CYS A 17 -14.354 -0.249 1.137 1.00 0.00 C ATOM 212 C CYS A 17 -13.857 1.059 0.561 1.00 0.00 C ATOM 213 O CYS A 17 -13.802 2.062 1.268 1.00 0.00 O ATOM 214 CB CYS A 17 -13.450 -0.689 2.301 1.00 0.00 C ATOM 215 SG CYS A 17 -13.306 0.562 3.620 1.00 0.00 S ATOM 0 H CYS A 17 -13.567 -1.663 -0.130 1.00 0.00 H new ATOM 0 HA CYS A 17 -15.358 -0.102 1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -13.843 -1.612 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -12.456 -0.914 1.914 1.00 0.00 H new ATOM 220 N ALA A 18 -13.520 1.077 -0.713 1.00 0.00 N ATOM 221 CA ALA A 18 -13.061 2.293 -1.309 1.00 0.00 C ATOM 222 C ALA A 18 -14.254 3.167 -1.621 1.00 0.00 C ATOM 223 O ALA A 18 -15.367 2.672 -1.798 1.00 0.00 O ATOM 224 CB ALA A 18 -12.206 2.033 -2.536 1.00 0.00 C ATOM 0 H ALA A 18 -13.558 0.272 -1.338 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.416 2.816 -0.604 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.878 2.983 -2.959 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.335 1.441 -2.254 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.790 1.488 -3.278 1.00 0.00 H new ATOM 230 N PRO A 19 -14.053 4.481 -1.656 1.00 0.00 N ATOM 231 CA PRO A 19 -12.752 5.124 -1.454 1.00 0.00 C ATOM 232 C PRO A 19 -12.529 5.627 -0.029 1.00 0.00 C ATOM 233 O PRO A 19 -11.710 6.514 0.211 1.00 0.00 O ATOM 234 CB PRO A 19 -12.910 6.325 -2.352 1.00 0.00 C ATOM 235 CG PRO A 19 -14.306 6.747 -2.036 1.00 0.00 C ATOM 236 CD PRO A 19 -15.089 5.473 -1.941 1.00 0.00 C ATOM 0 HA PRO A 19 -11.919 4.448 -1.650 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -12.184 7.106 -2.126 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -12.786 6.070 -3.405 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.347 7.305 -1.100 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -14.706 7.398 -2.813 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -15.838 5.516 -1.150 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -15.617 5.252 -2.868 1.00 0.00 H new ATOM 244 N GLN A 20 -13.109 4.955 0.923 1.00 0.00 N ATOM 245 CA GLN A 20 -12.856 5.300 2.312 1.00 0.00 C ATOM 246 C GLN A 20 -11.616 4.597 2.844 1.00 0.00 C ATOM 247 O GLN A 20 -10.763 5.255 3.443 1.00 0.00 O ATOM 248 CB GLN A 20 -14.082 5.064 3.159 1.00 0.00 C ATOM 249 CG GLN A 20 -15.246 5.869 2.690 1.00 0.00 C ATOM 250 CD GLN A 20 -16.290 5.024 1.977 1.00 0.00 C ATOM 251 OE1 GLN A 20 -16.088 3.825 1.784 1.00 0.00 O ATOM 252 NE2 GLN A 20 -17.414 5.619 1.572 1.00 0.00 N ATOM 0 H GLN A 20 -13.752 4.176 0.778 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.642 6.367 2.368 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -14.340 4.005 3.136 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -13.861 5.316 4.196 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -15.707 6.366 3.543 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -14.895 6.651 2.017 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -17.555 6.614 1.745 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -18.132 5.078 1.089 1.00 0.00 H new ATOM 261 N CYS A 21 -11.456 3.319 2.608 1.00 0.00 N ATOM 262 CA CYS A 21 -10.240 2.662 3.065 1.00 0.00 C ATOM 263 C CYS A 21 -9.019 3.179 2.265 1.00 0.00 C ATOM 264 O CYS A 21 -7.886 2.771 2.507 1.00 0.00 O ATOM 265 CB CYS A 21 -10.367 1.138 2.974 1.00 0.00 C ATOM 266 SG CYS A 21 -11.396 0.383 4.281 1.00 0.00 S ATOM 0 H CYS A 21 -12.123 2.722 2.119 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.087 2.909 4.115 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.788 0.879 2.003 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.370 0.700 3.016 1.00 0.00 H new ATOM 271 N CYS A 22 -9.279 4.096 1.318 1.00 0.00 N ATOM 272 CA CYS A 22 -8.272 4.716 0.460 1.00 0.00 C ATOM 273 C CYS A 22 -8.218 6.194 0.855 1.00 0.00 C ATOM 274 O CYS A 22 -7.722 7.047 0.120 1.00 0.00 O ATOM 275 CB CYS A 22 -8.665 4.618 -0.992 1.00 0.00 C ATOM 276 SG CYS A 22 -9.358 2.999 -1.455 1.00 0.00 S ATOM 0 H CYS A 22 -10.223 4.431 1.128 1.00 0.00 H new ATOM 0 HA CYS A 22 -7.311 4.216 0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.398 5.394 -1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -7.790 4.819 -1.610 1.00 0.00 H new ATOM 281 N GLY A 23 -8.731 6.445 2.056 1.00 0.00 N ATOM 282 CA GLY A 23 -8.762 7.779 2.638 1.00 0.00 C ATOM 283 C GLY A 23 -9.658 8.748 1.890 1.00 0.00 C ATOM 284 O GLY A 23 -10.504 9.411 2.489 1.00 0.00 O ATOM 0 H GLY A 23 -9.138 5.725 2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.101 7.708 3.671 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.748 8.179 2.662 1.00 0.00 H new ATOM 288 N ARG A 24 -9.472 8.830 0.583 1.00 0.00 N ATOM 289 CA ARG A 24 -10.266 9.724 -0.254 1.00 0.00 C ATOM 290 C ARG A 24 -10.794 8.996 -1.487 1.00 0.00 C ATOM 291 O ARG A 24 -10.109 8.067 -1.963 1.00 0.00 O ATOM 292 CB ARG A 24 -9.442 10.964 -0.656 1.00 0.00 C ATOM 293 CG ARG A 24 -8.660 10.837 -1.966 1.00 0.00 C ATOM 294 CD ARG A 24 -8.762 12.104 -2.803 1.00 0.00 C ATOM 295 NE ARG A 24 -7.467 12.761 -2.963 1.00 0.00 N ATOM 296 CZ ARG A 24 -6.893 13.507 -2.022 1.00 0.00 C ATOM 297 NH1 ARG A 24 -7.495 13.694 -0.853 1.00 0.00 N ATOM 298 NH2 ARG A 24 -5.713 14.069 -2.250 1.00 0.00 N ATOM 299 OXT ARG A 24 -11.889 9.361 -1.965 1.00 0.00 O ATOM 0 H ARG A 24 -8.775 8.287 0.073 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.125 10.059 0.327 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.116 11.817 -0.736 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.739 11.188 0.147 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.613 10.628 -1.747 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.041 9.991 -2.538 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.167 11.858 -3.785 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.463 12.794 -2.332 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.974 12.641 -3.848 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.402 13.265 -0.672 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.050 14.267 -0.136 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.246 13.929 -3.146 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.273 14.641 -1.529 1.00 0.00 H new