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 75:sc= 1.24 USER MOD Single : A 18 GLN : amide:sc= -0.0705 K(o=-0.07,f=-0.58) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.306 4.592 6.212 1.00 25.00 N ATOM 130 CA CYS A 9 7.495 3.771 6.025 1.00 25.00 C ATOM 131 C CYS A 9 7.587 2.673 7.077 1.00 25.00 C ATOM 132 O CYS A 9 6.879 2.702 8.082 1.00 25.00 O ATOM 133 CB CYS A 9 8.735 4.668 6.109 1.00 25.00 C ATOM 134 SG CYS A 9 10.027 4.264 4.889 1.00 25.00 S ATOM 0 HA CYS A 9 7.435 3.292 5.048 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.430 5.705 5.970 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.159 4.592 7.110 1.00 25.00 H new ATOM 0 HG CYS A 9 11.032 5.076 5.036 1.00 25.00 H new ATOM 139 N GLY A 10 8.475 1.717 6.854 1.00 25.00 N ATOM 140 CA GLY A 10 8.662 0.638 7.811 1.00 25.00 C ATOM 141 C GLY A 10 7.437 -0.245 7.902 1.00 25.00 C ATOM 142 O GLY A 10 6.718 -0.431 6.918 1.00 25.00 O ATOM 0 H GLY A 10 9.072 1.666 6.028 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.523 0.037 7.519 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.883 1.056 8.793 1.00 25.00 H new ATOM 146 N GLY A 11 7.179 -0.766 9.093 1.00 25.00 N ATOM 147 CA GLY A 11 6.021 -1.620 9.302 1.00 25.00 C ATOM 148 C GLY A 11 4.715 -0.888 9.081 1.00 25.00 C ATOM 149 O GLY A 11 3.747 -1.488 8.672 1.00 25.00 O ATOM 0 H GLY A 11 7.752 -0.613 9.923 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.075 -2.473 8.625 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.044 -2.017 10.317 1.00 25.00 H new ATOM 153 N GLU A 12 4.705 0.425 9.268 1.00 25.00 N ATOM 154 CA GLU A 12 3.478 1.206 9.087 1.00 25.00 C ATOM 155 C GLU A 12 2.962 1.100 7.655 1.00 25.00 C ATOM 156 O GLU A 12 1.757 1.154 7.411 1.00 25.00 O ATOM 157 CB GLU A 12 3.720 2.683 9.415 1.00 25.00 C ATOM 158 CG GLU A 12 4.283 2.942 10.809 1.00 25.00 C ATOM 159 CD GLU A 12 4.377 4.410 11.129 1.00 25.00 C ATOM 160 OE1 GLU A 12 4.279 4.858 12.231 1.00 25.00 O ATOM 161 OE2 GLU A 12 4.569 5.158 10.095 1.00 25.00 O ATOM 0 H GLU A 12 5.521 0.972 9.542 1.00 25.00 H new ATOM 0 HA GLU A 12 2.733 0.796 9.769 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.408 3.097 8.678 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.779 3.223 9.312 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.651 2.452 11.549 1.00 25.00 H new ATOM 0 HG3 GLU A 12 5.273 2.492 10.887 1.00 25.00 H new ATOM 168 N LEU A 13 3.873 0.936 6.703 1.00 25.00 N ATOM 169 CA LEU A 13 3.476 0.789 5.307 1.00 25.00 C ATOM 170 C LEU A 13 2.794 -0.551 5.118 1.00 25.00 C ATOM 171 O LEU A 13 1.756 -0.646 4.483 1.00 25.00 O ATOM 172 CB LEU A 13 4.690 0.873 4.375 1.00 25.00 C ATOM 173 CG LEU A 13 4.545 1.809 3.168 1.00 25.00 C ATOM 174 CD1 LEU A 13 5.812 1.733 2.324 1.00 25.00 C ATOM 175 CD2 LEU A 13 3.332 1.519 2.306 1.00 25.00 C ATOM 0 H LEU A 13 4.879 0.902 6.868 1.00 25.00 H new ATOM 0 HA LEU A 13 2.792 1.600 5.057 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.551 1.197 4.960 1.00 25.00 H new ATOM 0 HB3 LEU A 13 4.912 -0.129 4.008 1.00 25.00 H new ATOM 0 HG LEU A 13 4.397 2.814 3.564 1.00 25.00 H new ATOM 0 HD11 LEU A 13 5.717 2.396 1.464 1.00 25.00 H new ATOM 0 HD12 LEU A 13 6.668 2.039 2.925 1.00 25.00 H new ATOM 0 HD13 LEU A 13 5.958 0.710 1.979 1.00 25.00 H new ATOM 0 HD21 LEU A 13 3.300 2.223 1.474 1.00 25.00 H new ATOM 0 HD22 LEU A 13 3.396 0.502 1.919 1.00 25.00 H new ATOM 0 HD23 LEU A 13 2.427 1.623 2.904 1.00 25.00 H new ATOM 187 N VAL A 14 3.391 -1.581 5.692 1.00 25.00 N ATOM 188 CA VAL A 14 2.874 -2.945 5.599 1.00 25.00 C ATOM 189 C VAL A 14 1.508 -3.033 6.278 1.00 25.00 C ATOM 190 O VAL A 14 0.582 -3.621 5.734 1.00 25.00 O ATOM 191 CB VAL A 14 3.869 -3.952 6.265 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.326 -5.378 6.233 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.230 -3.906 5.549 1.00 25.00 C ATOM 0 H VAL A 14 4.249 -1.500 6.237 1.00 25.00 H new ATOM 0 HA VAL A 14 2.766 -3.206 4.546 1.00 25.00 H new ATOM 0 HB VAL A 14 3.991 -3.654 7.306 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.043 -6.051 6.704 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.380 -5.419 6.773 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.167 -5.684 5.199 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.914 -4.611 6.022 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.099 -4.175 4.501 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.643 -2.899 5.617 1.00 25.00 H new ATOM 203 N ASP A 15 1.377 -2.413 7.439 1.00 25.00 N ATOM 204 CA ASP A 15 0.123 -2.430 8.197 1.00 25.00 C ATOM 205 C ASP A 15 -0.985 -1.752 7.398 1.00 25.00 C ATOM 206 O ASP A 15 -2.116 -2.231 7.331 1.00 25.00 O ATOM 207 CB ASP A 15 0.301 -1.688 9.528 1.00 25.00 C ATOM 208 CG ASP A 15 1.362 -2.320 10.425 1.00 25.00 C ATOM 209 OD1 ASP A 15 1.598 -3.543 10.326 1.00 25.00 O ATOM 210 OD2 ASP A 15 1.985 -1.567 11.210 1.00 25.00 O ATOM 0 H ASP A 15 2.127 -1.886 7.886 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.148 -3.468 8.389 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.573 -0.652 9.327 1.00 25.00 H new ATOM 0 HB3 ASP A 15 -0.651 -1.670 10.058 1.00 25.00 H new ATOM 215 N THR A 16 -0.653 -0.642 6.759 1.00 25.00 N ATOM 216 CA THR A 16 -1.628 0.075 5.941 1.00 25.00 C ATOM 217 C THR A 16 -1.981 -0.741 4.702 1.00 25.00 C ATOM 218 O THR A 16 -3.134 -0.800 4.307 1.00 25.00 O ATOM 219 CB THR A 16 -1.088 1.450 5.512 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.693 2.185 6.675 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.142 2.270 4.780 1.00 25.00 C ATOM 0 H THR A 16 0.274 -0.218 6.788 1.00 25.00 H new ATOM 0 HA THR A 16 -2.523 0.225 6.545 1.00 25.00 H new ATOM 0 HB THR A 16 -0.246 1.277 4.842 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.154 1.828 7.015 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.720 3.234 4.495 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.463 1.735 3.886 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.999 2.429 5.435 1.00 25.00 H new ATOM 229 N LEU A 17 -1.001 -1.403 4.106 1.00 25.00 N ATOM 230 CA LEU A 17 -1.254 -2.242 2.936 1.00 25.00 C ATOM 231 C LEU A 17 -2.180 -3.404 3.304 1.00 25.00 C ATOM 232 O LEU A 17 -3.078 -3.743 2.539 1.00 25.00 O ATOM 233 CB LEU A 17 0.067 -2.762 2.363 1.00 25.00 C ATOM 234 CG LEU A 17 0.798 -1.771 1.439 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.294 -2.038 1.425 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.255 -1.858 0.009 1.00 25.00 C ATOM 0 H LEU A 17 -0.027 -1.379 4.408 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.748 -1.641 2.173 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.728 -3.024 3.189 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.129 -3.679 1.808 1.00 25.00 H new ATOM 0 HG LEU A 17 0.621 -0.769 1.830 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.785 -1.323 0.764 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.692 -1.932 2.434 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.480 -3.050 1.066 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.786 -1.149 -0.626 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.400 -2.868 -0.375 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.809 -1.619 0.008 1.00 25.00 H new ATOM 248 N GLN A 18 -2.021 -3.957 4.500 1.00 25.00 N ATOM 249 CA GLN A 18 -2.932 -5.002 4.979 1.00 25.00 C ATOM 250 C GLN A 18 -4.335 -4.435 5.167 1.00 25.00 C ATOM 251 O GLN A 18 -5.311 -5.070 4.802 1.00 25.00 O ATOM 252 CB GLN A 18 -2.461 -5.581 6.318 1.00 25.00 C ATOM 253 CG GLN A 18 -1.238 -6.470 6.218 1.00 25.00 C ATOM 254 CD GLN A 18 -0.773 -6.964 7.572 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.555 -7.123 8.491 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.501 -7.220 7.688 1.00 25.00 N ATOM 0 H GLN A 18 -1.279 -3.706 5.154 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.941 -5.793 4.229 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.243 -4.759 6.999 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.277 -6.153 6.760 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.464 -7.325 5.580 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.429 -5.919 5.738 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.125 -7.074 6.894 1.00 25.00 H new ATOM 0 HE22 GLN A 18 0.873 -7.566 8.572 1.00 25.00 H new ATOM 265 N PHE A 19 -4.437 -3.239 5.724 1.00 25.00 N ATOM 266 CA PHE A 19 -5.739 -2.611 5.947 1.00 25.00 C ATOM 267 C PHE A 19 -6.471 -2.293 4.639 1.00 25.00 C ATOM 268 O PHE A 19 -7.666 -2.538 4.514 1.00 25.00 O ATOM 269 CB PHE A 19 -5.553 -1.321 6.751 1.00 25.00 C ATOM 270 CG PHE A 19 -6.833 -0.568 6.987 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.170 0.534 6.175 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.716 -0.958 8.009 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.378 1.244 6.379 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.929 -0.255 8.226 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.260 0.848 7.407 1.00 25.00 C ATOM 0 H PHE A 19 -3.640 -2.681 6.031 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.352 -3.323 6.499 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.102 -1.564 7.713 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.852 -0.673 6.225 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -6.498 0.841 5.387 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -7.468 -1.802 8.636 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -8.624 2.086 5.749 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -9.598 -0.562 9.016 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.183 1.385 7.567 1.00 25.00 H new ATOM 285 N VAL A 20 -5.762 -1.719 3.678 1.00 25.00 N ATOM 286 CA VAL A 20 -6.379 -1.296 2.419 1.00 25.00 C ATOM 287 C VAL A 20 -6.709 -2.487 1.521 1.00 25.00 C ATOM 288 O VAL A 20 -7.783 -2.535 0.912 1.00 25.00 O ATOM 289 CB VAL A 20 -5.446 -0.297 1.661 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.016 0.078 0.286 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.265 0.985 2.488 1.00 25.00 C ATOM 0 H VAL A 20 -4.761 -1.534 3.741 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.315 -0.795 2.668 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.486 -0.793 1.517 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.340 0.774 -0.211 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.122 -0.821 -0.321 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -6.991 0.548 0.412 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.613 1.675 1.952 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.236 1.454 2.649 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.817 0.737 3.450 1.00 25.00 H new ATOM 301 N CYS A 21 -5.800 -3.443 1.410 1.00 25.00 N ATOM 302 CA CYS A 21 -6.013 -4.564 0.499 1.00 25.00 C ATOM 303 C CYS A 21 -6.782 -5.717 1.132 1.00 25.00 C ATOM 304 O CYS A 21 -7.501 -6.437 0.438 1.00 25.00 O ATOM 305 CB CYS A 21 -4.674 -5.059 -0.028 1.00 25.00 C ATOM 306 SG CYS A 21 -3.747 -3.749 -0.892 1.00 25.00 S ATOM 0 H CYS A 21 -4.922 -3.469 1.928 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.629 -4.193 -0.320 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.077 -5.438 0.801 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.840 -5.894 -0.709 1.00 25.00 H new ATOM 0 HG CYS A 21 -2.615 -4.227 -1.317 1.00 25.00 H new ATOM 311 N GLY A 22 -6.670 -5.882 2.438 1.00 25.00 N ATOM 312 CA GLY A 22 -7.384 -6.952 3.111 1.00 25.00 C ATOM 313 C GLY A 22 -6.873 -8.323 2.716 1.00 25.00 C ATOM 314 O GLY A 22 -5.680 -8.533 2.491 1.00 25.00 O ATOM 0 H GLY A 22 -6.099 -5.297 3.047 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.287 -6.828 4.190 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.446 -6.881 2.876 1.00 25.00 H new ATOM 318 N ASP A 23 -7.806 -9.255 2.601 1.00 25.00 N ATOM 319 CA ASP A 23 -7.529 -10.650 2.247 1.00 25.00 C ATOM 320 C ASP A 23 -7.006 -10.814 0.823 1.00 25.00 C ATOM 321 O ASP A 23 -6.402 -11.829 0.488 1.00 25.00 O ATOM 322 CB ASP A 23 -8.820 -11.468 2.385 1.00 25.00 C ATOM 323 CG ASP A 23 -9.905 -11.034 1.389 1.00 25.00 C ATOM 324 OD1 ASP A 23 -10.461 -11.906 0.702 1.00 25.00 O ATOM 325 OD2 ASP A 23 -10.205 -9.813 1.312 1.00 25.00 O ATOM 0 H ASP A 23 -8.797 -9.066 2.753 1.00 25.00 H new ATOM 0 HA ASP A 23 -6.753 -11.001 2.927 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -8.595 -12.524 2.233 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -9.203 -11.366 3.400 1.00 25.00 H new ATOM 330 N ARG A 24 -7.227 -9.806 -0.010 1.00 25.00 N ATOM 331 CA ARG A 24 -6.801 -9.849 -1.413 1.00 25.00 C ATOM 332 C ARG A 24 -5.281 -9.857 -1.552 1.00 25.00 C ATOM 333 O ARG A 24 -4.755 -10.297 -2.569 1.00 25.00 O ATOM 334 CB ARG A 24 -7.387 -8.658 -2.169 1.00 25.00 C ATOM 335 CG ARG A 24 -8.922 -8.673 -2.212 1.00 25.00 C ATOM 336 CD ARG A 24 -9.487 -7.362 -2.737 1.00 25.00 C ATOM 337 NE ARG A 24 -9.273 -6.273 -1.773 1.00 25.00 N ATOM 338 CZ ARG A 24 -9.662 -5.016 -1.921 1.00 25.00 C ATOM 339 NH1 ARG A 24 -10.294 -4.599 -2.991 1.00 25.00 N ATOM 340 NH2 ARG A 24 -9.411 -4.159 -0.974 1.00 25.00 N ATOM 0 H ARG A 24 -7.700 -8.943 0.258 1.00 25.00 H new ATOM 0 HA ARG A 24 -7.173 -10.779 -1.842 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -7.051 -7.734 -1.698 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -7.000 -8.655 -3.188 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -9.260 -9.493 -2.845 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -9.311 -8.862 -1.212 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -9.012 -7.111 -3.686 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.553 -7.474 -2.934 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.780 -6.507 -0.911 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -10.502 -5.251 -3.747 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -10.577 -3.622 -3.068 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -8.921 -4.459 -0.132 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -9.705 -3.187 -1.074 1.00 25.00 H new