USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 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 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 15 GLN : amide:sc= -3.6! C(o=-3.6!,f=-8.6!) USER MOD Single : A 17 THR OG1 : rot 83:sc= 0.344 USER MOD Single : A 18 SER OG : rot -59:sc= -0.0689! USER MOD Single : A 23 CYS SG : rot -170:sc= -1.16 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.851 -30.666 11.237 1.00 0.00 N ATOM 176 CA LEU A 12 22.331 -30.114 9.959 1.00 0.00 C ATOM 177 C LEU A 12 20.967 -30.750 9.667 1.00 0.00 C ATOM 178 O LEU A 12 20.023 -30.073 9.311 1.00 0.00 O ATOM 179 CB LEU A 12 23.322 -30.421 8.820 1.00 0.00 C ATOM 180 CG LEU A 12 24.348 -29.278 8.667 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.688 -28.035 8.031 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.933 -28.912 10.044 1.00 0.00 C ATOM 0 HA LEU A 12 22.218 -29.033 10.036 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.841 -31.357 9.025 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.779 -30.556 7.885 1.00 0.00 H new ATOM 0 HG LEU A 12 25.150 -29.618 8.012 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.428 -27.241 7.932 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.299 -28.293 7.046 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.871 -27.692 8.666 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.656 -28.105 9.929 1.00 0.00 H new ATOM 0 HD22 LEU A 12 24.130 -28.588 10.706 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.427 -29.784 10.473 1.00 0.00 H new ATOM 194 N ILE A 13 20.850 -32.041 9.830 1.00 0.00 N ATOM 195 CA ILE A 13 19.539 -32.697 9.575 1.00 0.00 C ATOM 196 C ILE A 13 18.499 -32.058 10.493 1.00 0.00 C ATOM 197 O ILE A 13 17.466 -31.595 10.050 1.00 0.00 O ATOM 198 CB ILE A 13 19.646 -34.199 9.863 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.530 -34.854 8.798 1.00 0.00 C ATOM 200 CG2 ILE A 13 18.250 -34.830 9.825 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.839 -36.298 9.197 1.00 0.00 C ATOM 0 H ILE A 13 21.601 -32.664 10.127 1.00 0.00 H new ATOM 0 HA ILE A 13 19.246 -32.566 8.533 1.00 0.00 H new ATOM 0 HB ILE A 13 20.084 -34.351 10.849 1.00 0.00 H new ATOM 0 HG12 ILE A 13 20.026 -34.834 7.832 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.457 -34.292 8.686 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.328 -35.898 10.030 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.618 -34.361 10.579 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.810 -34.681 8.839 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.468 -36.759 8.436 1.00 0.00 H new ATOM 0 HD12 ILE A 13 21.361 -36.307 10.154 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.908 -36.858 9.286 1.00 0.00 H new ATOM 213 N GLN A 14 18.773 -32.010 11.769 1.00 0.00 N ATOM 214 CA GLN A 14 17.816 -31.383 12.716 1.00 0.00 C ATOM 215 C GLN A 14 17.549 -29.948 12.259 1.00 0.00 C ATOM 216 O GLN A 14 16.425 -29.552 12.020 1.00 0.00 O ATOM 217 CB GLN A 14 18.430 -31.372 14.116 1.00 0.00 C ATOM 218 CG GLN A 14 18.349 -32.774 14.724 1.00 0.00 C ATOM 219 CD GLN A 14 18.949 -32.758 16.132 1.00 0.00 C ATOM 220 OE1 GLN A 14 19.157 -31.707 16.705 1.00 0.00 O ATOM 221 NE2 GLN A 14 19.238 -33.888 16.717 1.00 0.00 N ATOM 0 H GLN A 14 19.623 -32.380 12.195 1.00 0.00 H new ATOM 0 HA GLN A 14 16.882 -31.944 12.738 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.469 -31.046 14.066 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.903 -30.659 14.750 1.00 0.00 H new ATOM 0 HG2 GLN A 14 17.311 -33.105 14.764 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.886 -33.485 14.097 1.00 0.00 H new ATOM 0 HE21 GLN A 14 19.063 -34.770 16.236 1.00 0.00 H new ATOM 0 HE22 GLN A 14 19.638 -33.889 17.655 1.00 0.00 H new ATOM 230 N GLN A 15 18.589 -29.172 12.126 1.00 0.00 N ATOM 231 CA GLN A 15 18.430 -27.761 11.671 1.00 0.00 C ATOM 232 C GLN A 15 17.594 -27.736 10.387 1.00 0.00 C ATOM 233 O GLN A 15 16.554 -27.113 10.324 1.00 0.00 O ATOM 234 CB GLN A 15 19.821 -27.174 11.393 1.00 0.00 C ATOM 235 CG GLN A 15 20.471 -26.668 12.688 1.00 0.00 C ATOM 236 CD GLN A 15 20.299 -27.691 13.818 1.00 0.00 C ATOM 237 OE1 GLN A 15 19.195 -28.001 14.216 1.00 0.00 O ATOM 238 NE2 GLN A 15 21.359 -28.225 14.360 1.00 0.00 N ATOM 0 H GLN A 15 19.550 -29.457 12.314 1.00 0.00 H new ATOM 0 HA GLN A 15 17.928 -27.172 12.439 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.456 -27.933 10.935 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.738 -26.355 10.679 1.00 0.00 H new ATOM 0 HG2 GLN A 15 21.531 -26.480 12.519 1.00 0.00 H new ATOM 0 HG3 GLN A 15 20.022 -25.718 12.979 1.00 0.00 H new ATOM 0 HE21 GLN A 15 22.288 -27.966 14.027 1.00 0.00 H new ATOM 0 HE22 GLN A 15 21.259 -28.902 15.117 1.00 0.00 H new ATOM 247 N ALA A 16 18.040 -28.412 9.363 1.00 0.00 N ATOM 248 CA ALA A 16 17.268 -28.423 8.088 1.00 0.00 C ATOM 249 C ALA A 16 15.869 -28.985 8.350 1.00 0.00 C ATOM 250 O ALA A 16 14.877 -28.441 7.908 1.00 0.00 O ATOM 251 CB ALA A 16 17.994 -29.292 7.061 1.00 0.00 C ATOM 0 H ALA A 16 18.903 -28.956 9.354 1.00 0.00 H new ATOM 0 HA ALA A 16 17.182 -27.408 7.700 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.430 -29.301 6.128 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.989 -28.886 6.880 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.081 -30.310 7.442 1.00 0.00 H new ATOM 257 N THR A 17 15.784 -30.058 9.085 1.00 0.00 N ATOM 258 CA THR A 17 14.446 -30.638 9.393 1.00 0.00 C ATOM 259 C THR A 17 13.638 -29.580 10.141 1.00 0.00 C ATOM 260 O THR A 17 12.551 -29.213 9.748 1.00 0.00 O ATOM 261 CB THR A 17 14.607 -31.887 10.271 1.00 0.00 C ATOM 262 OG1 THR A 17 15.049 -32.973 9.467 1.00 0.00 O ATOM 263 CG2 THR A 17 13.269 -32.249 10.930 1.00 0.00 C ATOM 0 H THR A 17 16.579 -30.557 9.485 1.00 0.00 H new ATOM 0 HA THR A 17 13.937 -30.927 8.473 1.00 0.00 H new ATOM 0 HB THR A 17 15.340 -31.682 11.051 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.021 -32.923 9.356 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.397 -33.136 11.550 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.933 -31.418 11.551 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.526 -32.450 10.158 1.00 0.00 H new ATOM 271 N SER A 18 14.169 -29.093 11.225 1.00 0.00 N ATOM 272 CA SER A 18 13.450 -28.062 12.017 1.00 0.00 C ATOM 273 C SER A 18 12.860 -26.994 11.082 1.00 0.00 C ATOM 274 O SER A 18 11.664 -26.940 10.876 1.00 0.00 O ATOM 275 CB SER A 18 14.429 -27.427 13.005 1.00 0.00 C ATOM 276 OG SER A 18 15.281 -26.527 12.312 1.00 0.00 O ATOM 0 H SER A 18 15.078 -29.368 11.599 1.00 0.00 H new ATOM 0 HA SER A 18 12.629 -28.523 12.566 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.883 -26.899 13.787 1.00 0.00 H new ATOM 0 HB3 SER A 18 15.020 -28.200 13.496 1.00 0.00 H new ATOM 0 HG SER A 18 15.772 -27.012 11.616 1.00 0.00 H new ATOM 282 N ILE A 19 13.678 -26.141 10.516 1.00 0.00 N ATOM 283 CA ILE A 19 13.177 -25.068 9.603 1.00 0.00 C ATOM 284 C ILE A 19 12.024 -25.560 8.701 1.00 0.00 C ATOM 285 O ILE A 19 11.030 -24.880 8.553 1.00 0.00 O ATOM 286 CB ILE A 19 14.392 -24.586 8.759 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.129 -23.458 9.495 1.00 0.00 C ATOM 288 CG2 ILE A 19 13.962 -24.055 7.386 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.799 -24.000 10.754 1.00 0.00 C ATOM 0 H ILE A 19 14.689 -26.144 10.651 1.00 0.00 H new ATOM 0 HA ILE A 19 12.760 -24.247 10.186 1.00 0.00 H new ATOM 0 HB ILE A 19 15.043 -25.449 8.617 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.877 -23.014 8.839 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.427 -22.667 9.759 1.00 0.00 H new ATOM 0 HG21 ILE A 19 14.841 -23.729 6.830 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.455 -24.846 6.833 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.283 -23.212 7.518 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.318 -23.191 11.267 1.00 0.00 H new ATOM 0 HD12 ILE A 19 15.043 -24.423 11.415 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.515 -24.775 10.480 1.00 0.00 H new ATOM 301 N GLU A 20 12.152 -26.696 8.074 1.00 0.00 N ATOM 302 CA GLU A 20 11.058 -27.164 7.163 1.00 0.00 C ATOM 303 C GLU A 20 9.679 -26.980 7.814 1.00 0.00 C ATOM 304 O GLU A 20 8.790 -26.392 7.232 1.00 0.00 O ATOM 305 CB GLU A 20 11.258 -28.642 6.813 1.00 0.00 C ATOM 306 CG GLU A 20 12.442 -28.785 5.853 1.00 0.00 C ATOM 307 CD GLU A 20 12.036 -28.300 4.460 1.00 0.00 C ATOM 308 OE1 GLU A 20 10.866 -28.006 4.273 1.00 0.00 O ATOM 309 OE2 GLU A 20 12.903 -28.230 3.603 1.00 0.00 O ATOM 0 H GLU A 20 12.956 -27.319 8.148 1.00 0.00 H new ATOM 0 HA GLU A 20 11.100 -26.562 6.255 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.439 -29.220 7.719 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.354 -29.043 6.355 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.290 -28.206 6.218 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.762 -29.826 5.807 1.00 0.00 H new ATOM 316 N ARG A 21 9.481 -27.492 9.001 1.00 0.00 N ATOM 317 CA ARG A 21 8.148 -27.361 9.664 1.00 0.00 C ATOM 318 C ARG A 21 8.077 -26.076 10.503 1.00 0.00 C ATOM 319 O ARG A 21 7.006 -25.612 10.843 1.00 0.00 O ATOM 320 CB ARG A 21 7.924 -28.576 10.575 1.00 0.00 C ATOM 321 CG ARG A 21 7.497 -29.788 9.739 1.00 0.00 C ATOM 322 CD ARG A 21 8.478 -29.999 8.583 1.00 0.00 C ATOM 323 NE ARG A 21 8.251 -31.341 7.977 1.00 0.00 N ATOM 324 CZ ARG A 21 8.627 -32.418 8.612 1.00 0.00 C ATOM 325 NH1 ARG A 21 9.748 -33.004 8.294 1.00 0.00 N ATOM 326 NH2 ARG A 21 7.881 -32.909 9.564 1.00 0.00 N ATOM 0 H ARG A 21 10.185 -27.996 9.541 1.00 0.00 H new ATOM 0 HA ARG A 21 7.376 -27.314 8.896 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.839 -28.805 11.121 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.159 -28.348 11.317 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.464 -30.679 10.366 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.491 -29.635 9.349 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.343 -29.221 7.831 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.504 -29.920 8.943 1.00 0.00 H new ATOM 0 HE ARG A 21 7.801 -31.418 7.065 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.330 -32.621 7.550 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.042 -33.845 8.790 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.004 -32.451 9.812 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.175 -33.750 10.060 1.00 0.00 H new ATOM 340 N LEU A 22 9.196 -25.507 10.854 1.00 0.00 N ATOM 341 CA LEU A 22 9.179 -24.265 11.687 1.00 0.00 C ATOM 342 C LEU A 22 9.022 -23.025 10.788 1.00 0.00 C ATOM 343 O LEU A 22 8.393 -22.056 11.155 1.00 0.00 O ATOM 344 CB LEU A 22 10.504 -24.182 12.470 1.00 0.00 C ATOM 345 CG LEU A 22 10.382 -24.901 13.822 1.00 0.00 C ATOM 346 CD1 LEU A 22 10.017 -26.371 13.605 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.723 -24.822 14.558 1.00 0.00 C ATOM 0 H LEU A 22 10.124 -25.846 10.601 1.00 0.00 H new ATOM 0 HA LEU A 22 8.338 -24.296 12.379 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.307 -24.631 11.885 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.772 -23.138 12.631 1.00 0.00 H new ATOM 0 HG LEU A 22 9.602 -24.420 14.412 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.933 -26.871 14.570 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.065 -26.436 13.079 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.793 -26.855 13.012 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.641 -25.331 15.518 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.496 -25.301 13.958 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.987 -23.777 14.722 1.00 0.00 H new ATOM 359 N CYS A 23 9.598 -23.052 9.621 1.00 0.00 N ATOM 360 CA CYS A 23 9.496 -21.876 8.705 1.00 0.00 C ATOM 361 C CYS A 23 8.257 -22.006 7.814 1.00 0.00 C ATOM 362 O CYS A 23 7.834 -21.052 7.191 1.00 0.00 O ATOM 363 CB CYS A 23 10.742 -21.813 7.832 1.00 0.00 C ATOM 364 SG CYS A 23 12.146 -21.211 8.808 1.00 0.00 S ATOM 0 H CYS A 23 10.137 -23.838 9.258 1.00 0.00 H new ATOM 0 HA CYS A 23 9.411 -20.966 9.299 1.00 0.00 H new ATOM 0 HB2 CYS A 23 10.965 -22.801 7.428 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.569 -21.153 6.982 1.00 0.00 H new ATOM 0 HG CYS A 23 13.148 -20.960 8.018 1.00 0.00 H new