USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 108 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 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 73:sc= 0.953 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.448 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.699 3.842 6.299 1.00 25.00 N ATOM 130 CA CYS A 9 7.860 3.016 6.018 1.00 25.00 C ATOM 131 C CYS A 9 7.827 1.848 6.988 1.00 25.00 C ATOM 132 O CYS A 9 7.121 1.897 7.999 1.00 25.00 O ATOM 133 CB CYS A 9 9.152 3.827 6.194 1.00 25.00 C ATOM 134 SG CYS A 9 10.240 3.814 4.726 1.00 25.00 S ATOM 0 HA CYS A 9 7.838 2.659 4.988 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.892 4.858 6.432 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.704 3.432 7.047 1.00 25.00 H new ATOM 0 HG CYS A 9 11.302 4.525 4.966 1.00 25.00 H new ATOM 139 N GLY A 10 8.573 0.796 6.688 1.00 25.00 N ATOM 140 CA GLY A 10 8.608 -0.357 7.569 1.00 25.00 C ATOM 141 C GLY A 10 7.250 -1.011 7.719 1.00 25.00 C ATOM 142 O GLY A 10 6.449 -1.047 6.782 1.00 25.00 O ATOM 0 H GLY A 10 9.154 0.718 5.853 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.318 -1.086 7.180 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.971 -0.050 8.550 1.00 25.00 H new ATOM 146 N GLY A 11 6.981 -1.512 8.917 1.00 25.00 N ATOM 147 CA GLY A 11 5.723 -2.186 9.191 1.00 25.00 C ATOM 148 C GLY A 11 4.506 -1.286 9.097 1.00 25.00 C ATOM 149 O GLY A 11 3.412 -1.776 8.890 1.00 25.00 O ATOM 0 H GLY A 11 7.617 -1.464 9.713 1.00 25.00 H new ATOM 0 HA2 GLY A 11 5.606 -3.012 8.490 1.00 25.00 H new ATOM 0 HA3 GLY A 11 5.765 -2.619 10.190 1.00 25.00 H new ATOM 153 N GLU A 12 4.680 0.024 9.210 1.00 25.00 N ATOM 154 CA GLU A 12 3.535 0.937 9.113 1.00 25.00 C ATOM 155 C GLU A 12 2.963 0.920 7.701 1.00 25.00 C ATOM 156 O GLU A 12 1.749 0.945 7.509 1.00 25.00 O ATOM 157 CB GLU A 12 3.944 2.368 9.479 1.00 25.00 C ATOM 158 CG GLU A 12 4.247 2.561 10.958 1.00 25.00 C ATOM 159 CD GLU A 12 3.062 2.265 11.832 1.00 25.00 C ATOM 160 OE1 GLU A 12 3.040 1.394 12.648 1.00 25.00 O ATOM 161 OE2 GLU A 12 2.050 3.026 11.607 1.00 25.00 O ATOM 0 H GLU A 12 5.580 0.477 9.366 1.00 25.00 H new ATOM 0 HA GLU A 12 2.775 0.597 9.817 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.824 2.644 8.898 1.00 25.00 H new ATOM 0 HB3 GLU A 12 3.144 3.050 9.190 1.00 25.00 H new ATOM 0 HG2 GLU A 12 5.076 1.913 11.243 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.572 3.587 11.128 1.00 25.00 H new ATOM 168 N LEU A 13 3.840 0.843 6.710 1.00 25.00 N ATOM 169 CA LEU A 13 3.399 0.807 5.320 1.00 25.00 C ATOM 170 C LEU A 13 2.666 -0.518 5.087 1.00 25.00 C ATOM 171 O LEU A 13 1.604 -0.561 4.485 1.00 25.00 O ATOM 172 CB LEU A 13 4.613 0.913 4.385 1.00 25.00 C ATOM 173 CG LEU A 13 4.396 1.642 3.046 1.00 25.00 C ATOM 174 CD1 LEU A 13 5.712 1.659 2.265 1.00 25.00 C ATOM 175 CD2 LEU A 13 3.309 1.053 2.198 1.00 25.00 C ATOM 0 H LEU A 13 4.851 0.805 6.838 1.00 25.00 H new ATOM 0 HA LEU A 13 2.732 1.644 5.112 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.413 1.422 4.923 1.00 25.00 H new ATOM 0 HB3 LEU A 13 4.965 -0.096 4.170 1.00 25.00 H new ATOM 0 HG LEU A 13 4.070 2.653 3.290 1.00 25.00 H new ATOM 0 HD11 LEU A 13 5.565 2.174 1.316 1.00 25.00 H new ATOM 0 HD12 LEU A 13 6.473 2.180 2.846 1.00 25.00 H new ATOM 0 HD13 LEU A 13 6.036 0.636 2.076 1.00 25.00 H new ATOM 0 HD21 LEU A 13 3.220 1.623 1.273 1.00 25.00 H new ATOM 0 HD22 LEU A 13 3.552 0.017 1.963 1.00 25.00 H new ATOM 0 HD23 LEU A 13 2.364 1.090 2.740 1.00 25.00 H new ATOM 187 N VAL A 14 3.243 -1.592 5.607 1.00 25.00 N ATOM 188 CA VAL A 14 2.663 -2.933 5.474 1.00 25.00 C ATOM 189 C VAL A 14 1.293 -3.010 6.145 1.00 25.00 C ATOM 190 O VAL A 14 0.357 -3.551 5.574 1.00 25.00 O ATOM 191 CB VAL A 14 3.613 -4.009 6.085 1.00 25.00 C ATOM 192 CG1 VAL A 14 2.975 -5.401 6.037 1.00 25.00 C ATOM 193 CG2 VAL A 14 4.952 -4.024 5.322 1.00 25.00 C ATOM 0 H VAL A 14 4.119 -1.566 6.130 1.00 25.00 H new ATOM 0 HA VAL A 14 2.539 -3.134 4.410 1.00 25.00 H new ATOM 0 HB VAL A 14 3.791 -3.749 7.128 1.00 25.00 H new ATOM 0 HG11 VAL A 14 3.660 -6.130 6.470 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.045 -5.395 6.606 1.00 25.00 H new ATOM 0 HG13 VAL A 14 2.765 -5.670 5.002 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.609 -4.778 5.755 1.00 25.00 H new ATOM 0 HG22 VAL A 14 4.771 -4.260 4.273 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.425 -3.045 5.397 1.00 25.00 H new ATOM 203 N ASP A 15 1.159 -2.429 7.327 1.00 25.00 N ATOM 204 CA ASP A 15 -0.122 -2.426 8.033 1.00 25.00 C ATOM 205 C ASP A 15 -1.171 -1.684 7.219 1.00 25.00 C ATOM 206 O ASP A 15 -2.316 -2.111 7.128 1.00 25.00 O ATOM 207 CB ASP A 15 0.027 -1.759 9.401 1.00 25.00 C ATOM 208 CG ASP A 15 -1.235 -1.830 10.211 1.00 25.00 C ATOM 209 OD1 ASP A 15 -1.480 -2.705 10.984 1.00 25.00 O ATOM 210 OD2 ASP A 15 -2.030 -0.840 10.015 1.00 25.00 O ATOM 0 H ASP A 15 1.915 -1.954 7.820 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.440 -3.459 8.171 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.836 -2.240 9.951 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.310 -0.715 9.265 1.00 25.00 H new ATOM 215 N THR A 16 -0.773 -0.590 6.590 1.00 25.00 N ATOM 216 CA THR A 16 -1.697 0.179 5.763 1.00 25.00 C ATOM 217 C THR A 16 -2.096 -0.627 4.528 1.00 25.00 C ATOM 218 O THR A 16 -3.260 -0.662 4.165 1.00 25.00 O ATOM 219 CB THR A 16 -1.077 1.520 5.334 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.588 2.202 6.494 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.107 2.414 4.665 1.00 25.00 C ATOM 0 H THR A 16 0.174 -0.215 6.633 1.00 25.00 H new ATOM 0 HA THR A 16 -2.585 0.389 6.359 1.00 25.00 H new ATOM 0 HB THR A 16 -0.273 1.310 4.629 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.225 1.759 6.816 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.638 3.354 4.373 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.502 1.915 3.780 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.921 2.615 5.361 1.00 25.00 H new ATOM 229 N LEU A 17 -1.146 -1.319 3.913 1.00 25.00 N ATOM 230 CA LEU A 17 -1.450 -2.161 2.752 1.00 25.00 C ATOM 231 C LEU A 17 -2.443 -3.248 3.134 1.00 25.00 C ATOM 232 O LEU A 17 -3.374 -3.520 2.392 1.00 25.00 O ATOM 233 CB LEU A 17 -0.171 -2.798 2.197 1.00 25.00 C ATOM 234 CG LEU A 17 0.685 -1.874 1.317 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.135 -2.293 1.375 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.207 -1.895 -0.137 1.00 25.00 C ATOM 0 H LEU A 17 -0.165 -1.318 4.192 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.891 -1.531 1.980 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.437 -3.144 3.033 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.444 -3.678 1.615 1.00 25.00 H new ATOM 0 HG LEU A 17 0.582 -0.860 1.702 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.731 -1.630 0.747 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.490 -2.234 2.404 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.232 -3.317 1.016 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.832 -1.232 -0.735 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.277 -2.910 -0.528 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.829 -1.558 -0.184 1.00 25.00 H new ATOM 248 N GLN A 18 -2.272 -3.842 4.304 1.00 25.00 N ATOM 249 CA GLN A 18 -3.192 -4.879 4.770 1.00 25.00 C ATOM 250 C GLN A 18 -4.568 -4.298 5.094 1.00 25.00 C ATOM 251 O GLN A 18 -5.574 -4.937 4.849 1.00 25.00 O ATOM 252 CB GLN A 18 -2.618 -5.583 6.000 1.00 25.00 C ATOM 253 CG GLN A 18 -1.389 -6.431 5.680 1.00 25.00 C ATOM 254 CD GLN A 18 -0.775 -7.069 6.905 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.163 -6.801 8.026 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.203 -7.909 6.691 1.00 25.00 N ATOM 0 H GLN A 18 -1.511 -3.629 4.949 1.00 25.00 H new ATOM 0 HA GLN A 18 -3.312 -5.604 3.965 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.353 -4.837 6.749 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.387 -6.218 6.441 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.668 -7.211 4.972 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.642 -5.807 5.189 1.00 25.00 H new ATOM 0 HE21 GLN A 18 0.503 -8.110 5.737 1.00 25.00 H new ATOM 0 HE22 GLN A 18 0.667 -8.363 7.478 1.00 25.00 H new ATOM 265 N PHE A 19 -4.620 -3.077 5.604 1.00 25.00 N ATOM 266 CA PHE A 19 -5.903 -2.427 5.879 1.00 25.00 C ATOM 267 C PHE A 19 -6.668 -2.116 4.585 1.00 25.00 C ATOM 268 O PHE A 19 -7.860 -2.371 4.482 1.00 25.00 O ATOM 269 CB PHE A 19 -5.670 -1.129 6.658 1.00 25.00 C ATOM 270 CG PHE A 19 -6.937 -0.380 6.968 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.748 -0.765 8.051 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.335 0.711 6.168 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.950 -0.068 8.340 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.532 1.414 6.445 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.340 1.023 7.532 1.00 25.00 C ATOM 0 H PHE A 19 -3.800 -2.516 5.836 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.505 -3.115 6.472 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.157 -1.362 7.591 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -5.007 -0.483 6.082 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.453 -1.600 8.669 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.719 1.014 5.334 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.564 -0.371 9.175 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -8.826 2.248 5.825 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.255 1.556 7.746 1.00 25.00 H new ATOM 285 N VAL A 20 -5.974 -1.546 3.609 1.00 25.00 N ATOM 286 CA VAL A 20 -6.595 -1.137 2.343 1.00 25.00 C ATOM 287 C VAL A 20 -6.971 -2.345 1.478 1.00 25.00 C ATOM 288 O VAL A 20 -8.006 -2.349 0.810 1.00 25.00 O ATOM 289 CB VAL A 20 -5.613 -0.200 1.546 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.154 0.146 0.143 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.383 1.102 2.331 1.00 25.00 C ATOM 0 H VAL A 20 -4.974 -1.353 3.665 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.512 -0.598 2.581 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.675 -0.741 1.424 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.444 0.794 -0.371 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.290 -0.771 -0.431 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.111 0.659 0.238 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.703 1.747 1.775 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.335 1.615 2.472 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.949 0.869 3.303 1.00 25.00 H new ATOM 301 N CYS A 21 -6.111 -3.352 1.455 1.00 25.00 N ATOM 302 CA CYS A 21 -6.286 -4.487 0.553 1.00 25.00 C ATOM 303 C CYS A 21 -6.962 -5.705 1.188 1.00 25.00 C ATOM 304 O CYS A 21 -7.542 -6.544 0.497 1.00 25.00 O ATOM 305 CB CYS A 21 -4.907 -4.897 0.040 1.00 25.00 C ATOM 306 SG CYS A 21 -4.936 -5.956 -1.429 1.00 25.00 S ATOM 0 H CYS A 21 -5.284 -3.409 2.049 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.952 -4.158 -0.245 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.336 -3.997 -0.188 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.377 -5.418 0.837 1.00 25.00 H new ATOM 0 HG CYS A 21 -3.718 -6.243 -1.781 1.00 25.00 H new ATOM 311 N GLY A 22 -6.869 -5.824 2.501 1.00 25.00 N ATOM 312 CA GLY A 22 -7.382 -7.003 3.174 1.00 25.00 C ATOM 313 C GLY A 22 -6.428 -8.172 3.001 1.00 25.00 C ATOM 314 O GLY A 22 -5.255 -8.003 2.667 1.00 25.00 O ATOM 0 H GLY A 22 -6.448 -5.127 3.116 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.520 -6.792 4.235 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.361 -7.262 2.771 1.00 25.00 H new ATOM 318 N ASP A 23 -6.946 -9.374 3.204 1.00 25.00 N ATOM 319 CA ASP A 23 -6.164 -10.619 3.128 1.00 25.00 C ATOM 320 C ASP A 23 -5.718 -10.980 1.707 1.00 25.00 C ATOM 321 O ASP A 23 -5.140 -12.037 1.479 1.00 25.00 O ATOM 322 CB ASP A 23 -6.994 -11.788 3.673 1.00 25.00 C ATOM 323 CG ASP A 23 -8.139 -11.330 4.547 1.00 25.00 C ATOM 324 OD1 ASP A 23 -9.194 -10.965 3.973 1.00 25.00 O ATOM 325 OD2 ASP A 23 -7.995 -11.280 5.778 1.00 25.00 O ATOM 0 H ASP A 23 -7.930 -9.524 3.429 1.00 25.00 H new ATOM 0 HA ASP A 23 -5.268 -10.445 3.724 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -7.388 -12.369 2.839 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -6.347 -12.452 4.246 1.00 25.00 H new ATOM 330 N ARG A 24 -6.069 -10.146 0.738 1.00 25.00 N ATOM 331 CA ARG A 24 -5.840 -10.436 -0.677 1.00 25.00 C ATOM 332 C ARG A 24 -4.375 -10.427 -1.105 1.00 25.00 C ATOM 333 O ARG A 24 -4.037 -10.961 -2.159 1.00 25.00 O ATOM 334 CB ARG A 24 -6.614 -9.415 -1.514 1.00 25.00 C ATOM 335 CG ARG A 24 -8.119 -9.308 -1.173 1.00 25.00 C ATOM 336 CD ARG A 24 -8.824 -10.653 -1.261 1.00 25.00 C ATOM 337 NE ARG A 24 -8.633 -11.228 -2.594 1.00 25.00 N ATOM 338 CZ ARG A 24 -8.744 -12.512 -2.908 1.00 25.00 C ATOM 339 NH1 ARG A 24 -9.038 -13.432 -2.021 1.00 25.00 N ATOM 340 NH2 ARG A 24 -8.543 -12.874 -4.141 1.00 25.00 N ATOM 0 H ARG A 24 -6.521 -9.248 0.907 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.188 -11.456 -0.841 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.155 -8.435 -1.383 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -6.512 -9.676 -2.567 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -8.234 -8.904 -0.167 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.596 -8.604 -1.856 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -8.430 -11.330 -0.503 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -9.888 -10.530 -1.057 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.393 -10.584 -3.348 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -9.191 -13.171 -1.047 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -9.114 -14.409 -2.305 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -8.305 -12.176 -4.845 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -8.623 -13.856 -4.404 1.00 25.00 H new