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= 0.00233 USER MOD Single : A 16 THR OG1 : rot 73:sc= 1.07 USER MOD Single : A 18 GLN : amide:sc= -0.385 X(o=-0.38,f=-0.34) USER MOD Single : A 21 CYS SG : rot 88:sc= 0.0123 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 5.891 4.913 6.174 1.00 25.00 N ATOM 130 CA CYS A 9 7.119 4.138 6.117 1.00 25.00 C ATOM 131 C CYS A 9 7.264 3.450 7.473 1.00 25.00 C ATOM 132 O CYS A 9 6.339 3.487 8.276 1.00 25.00 O ATOM 133 CB CYS A 9 8.318 5.056 5.853 1.00 25.00 C ATOM 134 SG CYS A 9 9.533 4.261 4.757 1.00 25.00 S ATOM 0 HA CYS A 9 7.085 3.408 5.309 1.00 25.00 H new ATOM 0 HB2 CYS A 9 7.973 5.987 5.402 1.00 25.00 H new ATOM 0 HB3 CYS A 9 8.794 5.317 6.798 1.00 25.00 H new ATOM 0 HG CYS A 9 10.531 5.070 4.556 1.00 25.00 H new ATOM 139 N GLY A 10 8.429 2.865 7.740 1.00 25.00 N ATOM 140 CA GLY A 10 8.722 2.339 9.072 1.00 25.00 C ATOM 141 C GLY A 10 7.801 1.245 9.574 1.00 25.00 C ATOM 142 O GLY A 10 7.524 1.171 10.753 1.00 25.00 O ATOM 0 H GLY A 10 9.179 2.744 7.060 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.742 1.956 9.073 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.692 3.166 9.782 1.00 25.00 H new ATOM 146 N GLY A 11 7.295 0.411 8.675 1.00 25.00 N ATOM 147 CA GLY A 11 6.381 -0.657 9.064 1.00 25.00 C ATOM 148 C GLY A 11 4.919 -0.248 9.032 1.00 25.00 C ATOM 149 O GLY A 11 4.088 -1.026 8.598 1.00 25.00 O ATOM 0 H GLY A 11 7.500 0.452 7.677 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.526 -1.508 8.399 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.634 -0.992 10.070 1.00 25.00 H new ATOM 153 N GLU A 12 4.616 0.994 9.388 1.00 25.00 N ATOM 154 CA GLU A 12 3.233 1.490 9.354 1.00 25.00 C ATOM 155 C GLU A 12 2.658 1.386 7.938 1.00 25.00 C ATOM 156 O GLU A 12 1.471 1.150 7.741 1.00 25.00 O ATOM 157 CB GLU A 12 3.186 2.958 9.801 1.00 25.00 C ATOM 158 CG GLU A 12 3.762 3.225 11.193 1.00 25.00 C ATOM 159 CD GLU A 12 3.074 2.434 12.272 1.00 25.00 C ATOM 160 OE1 GLU A 12 3.659 1.855 13.140 1.00 25.00 O ATOM 161 OE2 GLU A 12 1.790 2.464 12.207 1.00 25.00 O ATOM 0 H GLU A 12 5.302 1.680 9.704 1.00 25.00 H new ATOM 0 HA GLU A 12 2.638 0.878 10.032 1.00 25.00 H new ATOM 0 HB2 GLU A 12 3.732 3.561 9.076 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.150 3.296 9.781 1.00 25.00 H new ATOM 0 HG2 GLU A 12 4.825 2.983 11.194 1.00 25.00 H new ATOM 0 HG3 GLU A 12 3.677 4.288 11.418 1.00 25.00 H new ATOM 168 N LEU A 13 3.528 1.539 6.951 1.00 25.00 N ATOM 169 CA LEU A 13 3.135 1.400 5.550 1.00 25.00 C ATOM 170 C LEU A 13 2.586 -0.014 5.271 1.00 25.00 C ATOM 171 O LEU A 13 1.642 -0.194 4.514 1.00 25.00 O ATOM 172 CB LEU A 13 4.367 1.637 4.661 1.00 25.00 C ATOM 173 CG LEU A 13 4.182 1.451 3.142 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.063 2.316 2.597 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.497 1.789 2.440 1.00 25.00 C ATOM 0 H LEU A 13 4.514 1.760 7.091 1.00 25.00 H new ATOM 0 HA LEU A 13 2.355 2.129 5.332 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.721 2.653 4.837 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.157 0.963 4.991 1.00 25.00 H new ATOM 0 HG LEU A 13 3.907 0.413 2.953 1.00 25.00 H new ATOM 0 HD11 LEU A 13 2.967 2.153 1.523 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.127 2.052 3.089 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.289 3.365 2.786 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.378 1.661 1.364 1.00 25.00 H new ATOM 0 HD22 LEU A 13 5.769 2.822 2.655 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.283 1.125 2.800 1.00 25.00 H new ATOM 187 N VAL A 14 3.203 -1.014 5.887 1.00 25.00 N ATOM 188 CA VAL A 14 2.831 -2.420 5.675 1.00 25.00 C ATOM 189 C VAL A 14 1.493 -2.714 6.338 1.00 25.00 C ATOM 190 O VAL A 14 0.645 -3.379 5.751 1.00 25.00 O ATOM 191 CB VAL A 14 3.917 -3.387 6.253 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.517 -4.851 6.075 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.267 -3.148 5.563 1.00 25.00 C ATOM 0 H VAL A 14 3.971 -0.882 6.545 1.00 25.00 H new ATOM 0 HA VAL A 14 2.754 -2.585 4.600 1.00 25.00 H new ATOM 0 HB VAL A 14 4.004 -3.177 7.319 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.295 -5.493 6.488 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.578 -5.037 6.596 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.393 -5.068 5.014 1.00 25.00 H new ATOM 0 HG21 VAL A 14 6.012 -3.828 5.976 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.165 -3.327 4.493 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.584 -2.118 5.730 1.00 25.00 H new ATOM 203 N ASP A 15 1.283 -2.187 7.536 1.00 25.00 N ATOM 204 CA ASP A 15 0.011 -2.388 8.244 1.00 25.00 C ATOM 205 C ASP A 15 -1.113 -1.755 7.431 1.00 25.00 C ATOM 206 O ASP A 15 -2.190 -2.330 7.272 1.00 25.00 O ATOM 207 CB ASP A 15 0.071 -1.748 9.629 1.00 25.00 C ATOM 208 CG ASP A 15 1.069 -2.432 10.538 1.00 25.00 C ATOM 209 OD1 ASP A 15 0.918 -3.645 10.791 1.00 25.00 O ATOM 210 OD2 ASP A 15 2.041 -1.765 10.953 1.00 25.00 O ATOM 0 H ASP A 15 1.965 -1.621 8.041 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.173 -3.456 8.363 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.337 -0.696 9.529 1.00 25.00 H new ATOM 0 HB3 ASP A 15 -0.918 -1.785 10.086 1.00 25.00 H new ATOM 215 N THR A 16 -0.827 -0.600 6.852 1.00 25.00 N ATOM 216 CA THR A 16 -1.795 0.077 5.994 1.00 25.00 C ATOM 217 C THR A 16 -2.095 -0.775 4.762 1.00 25.00 C ATOM 218 O THR A 16 -3.242 -0.923 4.378 1.00 25.00 O ATOM 219 CB THR A 16 -1.282 1.458 5.536 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.892 2.230 6.678 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.369 2.228 4.792 1.00 25.00 C ATOM 0 H THR A 16 0.062 -0.111 6.958 1.00 25.00 H new ATOM 0 HA THR A 16 -2.703 0.220 6.580 1.00 25.00 H new ATOM 0 HB THR A 16 -0.434 1.295 4.871 1.00 25.00 H new ATOM 0 HG1 THR A 16 -0.051 1.879 7.038 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.980 3.197 4.481 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.679 1.662 3.913 1.00 25.00 H new ATOM 0 HG23 THR A 16 -3.226 2.375 5.450 1.00 25.00 H new ATOM 229 N LEU A 17 -1.075 -1.361 4.151 1.00 25.00 N ATOM 230 CA LEU A 17 -1.283 -2.206 2.972 1.00 25.00 C ATOM 231 C LEU A 17 -2.132 -3.428 3.315 1.00 25.00 C ATOM 232 O LEU A 17 -3.007 -3.801 2.546 1.00 25.00 O ATOM 233 CB LEU A 17 0.059 -2.663 2.397 1.00 25.00 C ATOM 234 CG LEU A 17 0.752 -1.640 1.487 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.230 -1.914 1.486 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.211 -1.714 0.057 1.00 25.00 C ATOM 0 H LEU A 17 -0.102 -1.272 4.444 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.811 -1.611 2.227 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.728 -2.906 3.223 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.098 -3.582 1.833 1.00 25.00 H new ATOM 0 HG LEU A 17 0.553 -0.639 1.869 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.733 -1.193 0.842 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.617 -1.826 2.501 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.413 -2.922 1.114 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.721 -0.977 -0.564 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.385 -2.711 -0.347 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.859 -1.506 0.062 1.00 25.00 H new ATOM 248 N GLN A 18 -1.909 -4.023 4.478 1.00 25.00 N ATOM 249 CA GLN A 18 -2.721 -5.161 4.905 1.00 25.00 C ATOM 250 C GLN A 18 -4.173 -4.730 5.088 1.00 25.00 C ATOM 251 O GLN A 18 -5.086 -5.418 4.646 1.00 25.00 O ATOM 252 CB GLN A 18 -2.195 -5.751 6.219 1.00 25.00 C ATOM 253 CG GLN A 18 -0.881 -6.509 6.075 1.00 25.00 C ATOM 254 CD GLN A 18 -0.391 -7.078 7.393 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.160 -7.548 8.206 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.899 -7.045 7.592 1.00 25.00 N ATOM 0 H GLN A 18 -1.183 -3.744 5.138 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.661 -5.926 4.131 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.060 -4.944 6.940 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -2.948 -6.424 6.631 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.010 -7.320 5.358 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.123 -5.841 5.667 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.514 -6.642 6.885 1.00 25.00 H new ATOM 0 HE22 GLN A 18 1.292 -7.423 8.454 1.00 25.00 H new ATOM 265 N PHE A 19 -4.384 -3.581 5.713 1.00 25.00 N ATOM 266 CA PHE A 19 -5.734 -3.069 5.950 1.00 25.00 C ATOM 267 C PHE A 19 -6.471 -2.723 4.648 1.00 25.00 C ATOM 268 O PHE A 19 -7.632 -3.075 4.471 1.00 25.00 O ATOM 269 CB PHE A 19 -5.656 -1.823 6.842 1.00 25.00 C ATOM 270 CG PHE A 19 -6.999 -1.250 7.201 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.736 -1.780 8.276 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.536 -0.175 6.465 1.00 25.00 C ATOM 273 CE1 PHE A 19 -9.005 -1.248 8.620 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.804 0.363 6.792 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.539 -0.175 7.874 1.00 25.00 C ATOM 0 H PHE A 19 -3.639 -2.981 6.067 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.301 -3.859 6.442 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.122 -2.076 7.758 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -5.069 -1.059 6.332 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.330 -2.602 8.846 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.974 0.243 5.643 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.560 -1.662 9.449 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -9.209 1.182 6.217 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.506 0.234 8.129 1.00 25.00 H new ATOM 285 N VAL A 20 -5.800 -2.009 3.751 1.00 25.00 N ATOM 286 CA VAL A 20 -6.422 -1.556 2.504 1.00 25.00 C ATOM 287 C VAL A 20 -6.685 -2.722 1.552 1.00 25.00 C ATOM 288 O VAL A 20 -7.726 -2.774 0.883 1.00 25.00 O ATOM 289 CB VAL A 20 -5.510 -0.493 1.790 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.050 -0.123 0.402 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.423 0.780 2.636 1.00 25.00 C ATOM 0 H VAL A 20 -4.825 -1.729 3.861 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.378 -1.101 2.764 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.523 -0.940 1.675 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.393 0.614 -0.060 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.090 -1.015 -0.223 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.052 0.296 0.501 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.789 1.509 2.132 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.421 1.197 2.769 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.997 0.541 3.610 1.00 25.00 H new ATOM 301 N CYS A 21 -5.742 -3.645 1.449 1.00 25.00 N ATOM 302 CA CYS A 21 -5.877 -4.742 0.498 1.00 25.00 C ATOM 303 C CYS A 21 -6.708 -5.898 1.033 1.00 25.00 C ATOM 304 O CYS A 21 -7.406 -6.562 0.263 1.00 25.00 O ATOM 305 CB CYS A 21 -4.501 -5.227 0.071 1.00 25.00 C ATOM 306 SG CYS A 21 -3.513 -3.884 -0.666 1.00 25.00 S ATOM 0 H CYS A 21 -4.885 -3.660 2.003 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.416 -4.352 -0.365 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -3.975 -5.635 0.934 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.608 -6.038 -0.650 1.00 25.00 H new ATOM 0 HG CYS A 21 -2.874 -3.250 0.272 1.00 25.00 H new ATOM 311 N GLY A 22 -6.673 -6.118 2.337 1.00 25.00 N ATOM 312 CA GLY A 22 -7.456 -7.186 2.928 1.00 25.00 C ATOM 313 C GLY A 22 -6.994 -8.556 2.481 1.00 25.00 C ATOM 314 O GLY A 22 -5.801 -8.851 2.416 1.00 25.00 O ATOM 0 H GLY A 22 -6.117 -5.577 2.999 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.393 -7.121 4.014 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.505 -7.054 2.661 1.00 25.00 H new ATOM 318 N ASP A 23 -7.968 -9.382 2.137 1.00 25.00 N ATOM 319 CA ASP A 23 -7.758 -10.762 1.696 1.00 25.00 C ATOM 320 C ASP A 23 -6.997 -10.886 0.376 1.00 25.00 C ATOM 321 O ASP A 23 -6.559 -11.970 0.008 1.00 25.00 O ATOM 322 CB ASP A 23 -9.128 -11.444 1.517 1.00 25.00 C ATOM 323 CG ASP A 23 -9.956 -10.827 0.388 1.00 25.00 C ATOM 324 OD1 ASP A 23 -10.183 -9.594 0.414 1.00 25.00 O ATOM 325 OD2 ASP A 23 -10.396 -11.569 -0.513 1.00 25.00 O ATOM 0 H ASP A 23 -8.951 -9.111 2.155 1.00 25.00 H new ATOM 0 HA ASP A 23 -7.151 -11.238 2.466 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -8.977 -12.504 1.313 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -9.687 -11.376 2.450 1.00 25.00 H new ATOM 330 N ARG A 24 -6.859 -9.785 -0.350 1.00 25.00 N ATOM 331 CA ARG A 24 -6.217 -9.810 -1.660 1.00 25.00 C ATOM 332 C ARG A 24 -4.693 -9.860 -1.658 1.00 25.00 C ATOM 333 O ARG A 24 -4.094 -10.307 -2.632 1.00 25.00 O ATOM 334 CB ARG A 24 -6.657 -8.587 -2.439 1.00 25.00 C ATOM 335 CG ARG A 24 -8.149 -8.566 -2.744 1.00 25.00 C ATOM 336 CD ARG A 24 -8.533 -7.262 -3.392 1.00 25.00 C ATOM 337 NE ARG A 24 -8.505 -6.154 -2.418 1.00 25.00 N ATOM 338 CZ ARG A 24 -8.506 -4.864 -2.720 1.00 25.00 C ATOM 339 NH1 ARG A 24 -8.498 -4.441 -3.959 1.00 25.00 N ATOM 340 NH2 ARG A 24 -8.518 -3.983 -1.758 1.00 25.00 N ATOM 0 H ARG A 24 -7.182 -8.863 -0.056 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.536 -10.747 -2.116 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.397 -7.692 -1.873 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -6.102 -8.544 -3.376 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -8.404 -9.396 -3.403 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.717 -8.704 -1.824 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -7.849 -7.046 -4.213 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -9.531 -7.347 -3.822 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.483 -6.402 -1.429 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -8.491 -5.112 -4.727 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -8.499 -3.440 -4.156 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -8.526 -4.290 -0.785 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -8.519 -2.987 -1.978 1.00 25.00 H new