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 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.11 X(o=-0.11,f=-0.38) USER MOD Single : A 17 THR OG1 : rot 97:sc= 1.22 USER MOD Single : A 18 SER OG : rot -56:sc= -0.897! USER MOD Single : A 23 CYS SG : rot -170:sc= -0.973 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.815 -30.849 11.836 1.00 0.00 N ATOM 176 CA LEU A 12 22.306 -30.194 10.601 1.00 0.00 C ATOM 177 C LEU A 12 20.955 -30.815 10.231 1.00 0.00 C ATOM 178 O LEU A 12 20.005 -30.119 9.937 1.00 0.00 O ATOM 179 CB LEU A 12 23.324 -30.392 9.459 1.00 0.00 C ATOM 180 CG LEU A 12 24.350 -29.236 9.428 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.714 -27.957 8.850 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.875 -28.956 10.849 1.00 0.00 C ATOM 0 HA LEU A 12 22.174 -29.125 10.767 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.844 -31.341 9.590 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.800 -30.444 8.505 1.00 0.00 H new ATOM 0 HG LEU A 12 25.180 -29.534 8.788 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.454 -27.156 8.838 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.370 -28.149 7.834 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.868 -27.659 9.469 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.597 -28.140 10.816 1.00 0.00 H new ATOM 0 HD22 LEU A 12 24.043 -28.678 11.496 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.357 -29.851 11.242 1.00 0.00 H new ATOM 194 N ILE A 13 20.853 -32.117 10.255 1.00 0.00 N ATOM 195 CA ILE A 13 19.552 -32.755 9.917 1.00 0.00 C ATOM 196 C ILE A 13 18.491 -32.217 10.876 1.00 0.00 C ATOM 197 O ILE A 13 17.460 -31.724 10.466 1.00 0.00 O ATOM 198 CB ILE A 13 19.665 -34.276 10.057 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.599 -34.815 8.969 1.00 0.00 C ATOM 200 CG2 ILE A 13 18.279 -34.908 9.895 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.903 -36.291 9.234 1.00 0.00 C ATOM 0 H ILE A 13 21.608 -32.760 10.492 1.00 0.00 H new ATOM 0 HA ILE A 13 19.276 -32.524 8.888 1.00 0.00 H new ATOM 0 HB ILE A 13 20.065 -34.524 11.040 1.00 0.00 H new ATOM 0 HG12 ILE A 13 20.136 -34.700 7.989 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.525 -34.240 8.954 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.359 -35.991 9.995 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.611 -34.521 10.664 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.880 -34.663 8.911 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.568 -36.671 8.458 1.00 0.00 H new ATOM 0 HD12 ILE A 13 21.384 -36.394 10.206 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.974 -36.861 9.227 1.00 0.00 H new ATOM 213 N GLN A 14 18.745 -32.293 12.155 1.00 0.00 N ATOM 214 CA GLN A 14 17.762 -31.771 13.139 1.00 0.00 C ATOM 215 C GLN A 14 17.512 -30.290 12.842 1.00 0.00 C ATOM 216 O GLN A 14 16.387 -29.850 12.717 1.00 0.00 O ATOM 217 CB GLN A 14 18.334 -31.926 14.548 1.00 0.00 C ATOM 218 CG GLN A 14 18.470 -33.413 14.886 1.00 0.00 C ATOM 219 CD GLN A 14 18.685 -33.578 16.393 1.00 0.00 C ATOM 220 OE1 GLN A 14 17.793 -33.996 17.104 1.00 0.00 O ATOM 221 NE2 GLN A 14 19.840 -33.264 16.912 1.00 0.00 N ATOM 0 H GLN A 14 19.592 -32.695 12.558 1.00 0.00 H new ATOM 0 HA GLN A 14 16.825 -32.323 13.069 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.306 -31.438 14.612 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.683 -31.436 15.272 1.00 0.00 H new ATOM 0 HG2 GLN A 14 17.574 -33.951 14.575 1.00 0.00 H new ATOM 0 HG3 GLN A 14 19.308 -33.846 14.339 1.00 0.00 H new ATOM 0 HE21 GLN A 14 20.589 -32.913 16.315 1.00 0.00 H new ATOM 0 HE22 GLN A 14 19.994 -33.369 17.915 1.00 0.00 H new ATOM 230 N GLN A 15 18.561 -29.525 12.719 1.00 0.00 N ATOM 231 CA GLN A 15 18.399 -28.074 12.418 1.00 0.00 C ATOM 232 C GLN A 15 17.689 -27.919 11.071 1.00 0.00 C ATOM 233 O GLN A 15 16.622 -27.344 10.986 1.00 0.00 O ATOM 234 CB GLN A 15 19.775 -27.409 12.349 1.00 0.00 C ATOM 235 CG GLN A 15 20.356 -27.282 13.760 1.00 0.00 C ATOM 236 CD GLN A 15 19.659 -26.141 14.502 1.00 0.00 C ATOM 237 OE1 GLN A 15 19.592 -25.032 14.010 1.00 0.00 O ATOM 238 NE2 GLN A 15 19.132 -26.366 15.676 1.00 0.00 N ATOM 0 H GLN A 15 19.526 -29.842 12.814 1.00 0.00 H new ATOM 0 HA GLN A 15 17.809 -27.600 13.202 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.444 -27.998 11.721 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.691 -26.424 11.889 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.224 -28.217 14.304 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.428 -27.093 13.707 1.00 0.00 H new ATOM 0 HE21 GLN A 15 19.188 -27.297 16.090 1.00 0.00 H new ATOM 0 HE22 GLN A 15 18.665 -25.611 16.179 1.00 0.00 H new ATOM 247 N ALA A 16 18.263 -28.435 10.018 1.00 0.00 N ATOM 248 CA ALA A 16 17.607 -28.318 8.686 1.00 0.00 C ATOM 249 C ALA A 16 16.189 -28.879 8.782 1.00 0.00 C ATOM 250 O ALA A 16 15.269 -28.380 8.164 1.00 0.00 O ATOM 251 CB ALA A 16 18.402 -29.107 7.645 1.00 0.00 C ATOM 0 H ALA A 16 19.155 -28.931 10.023 1.00 0.00 H new ATOM 0 HA ALA A 16 17.572 -27.271 8.385 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.917 -29.018 6.673 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.415 -28.710 7.583 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.441 -30.157 7.936 1.00 0.00 H new ATOM 257 N THR A 17 16.001 -29.903 9.567 1.00 0.00 N ATOM 258 CA THR A 17 14.637 -30.481 9.717 1.00 0.00 C ATOM 259 C THR A 17 13.746 -29.432 10.376 1.00 0.00 C ATOM 260 O THR A 17 12.700 -29.079 9.867 1.00 0.00 O ATOM 261 CB THR A 17 14.704 -31.737 10.599 1.00 0.00 C ATOM 262 OG1 THR A 17 15.260 -32.807 9.848 1.00 0.00 O ATOM 263 CG2 THR A 17 13.299 -32.124 11.077 1.00 0.00 C ATOM 0 H THR A 17 16.731 -30.364 10.110 1.00 0.00 H new ATOM 0 HA THR A 17 14.233 -30.758 8.743 1.00 0.00 H new ATOM 0 HB THR A 17 15.328 -31.530 11.468 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.219 -32.877 10.038 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.360 -33.016 11.701 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.873 -31.304 11.656 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.664 -32.328 10.214 1.00 0.00 H new ATOM 271 N SER A 18 14.156 -28.936 11.512 1.00 0.00 N ATOM 272 CA SER A 18 13.345 -27.910 12.224 1.00 0.00 C ATOM 273 C SER A 18 12.851 -26.859 11.224 1.00 0.00 C ATOM 274 O SER A 18 11.699 -26.857 10.840 1.00 0.00 O ATOM 275 CB SER A 18 14.206 -27.239 13.294 1.00 0.00 C ATOM 276 OG SER A 18 15.209 -26.454 12.665 1.00 0.00 O ATOM 0 H SER A 18 15.023 -29.200 11.979 1.00 0.00 H new ATOM 0 HA SER A 18 12.485 -28.387 12.695 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.586 -26.612 13.935 1.00 0.00 H new ATOM 0 HB3 SER A 18 14.666 -27.993 13.933 1.00 0.00 H new ATOM 0 HG SER A 18 15.736 -27.019 12.062 1.00 0.00 H new ATOM 282 N ILE A 19 13.708 -25.961 10.811 1.00 0.00 N ATOM 283 CA ILE A 19 13.322 -24.885 9.847 1.00 0.00 C ATOM 284 C ILE A 19 12.284 -25.376 8.823 1.00 0.00 C ATOM 285 O ILE A 19 11.257 -24.758 8.635 1.00 0.00 O ATOM 286 CB ILE A 19 14.621 -24.426 9.134 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.365 -23.417 10.015 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.321 -23.757 7.787 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.796 -24.075 11.330 1.00 0.00 C ATOM 0 H ILE A 19 14.683 -25.928 11.109 1.00 0.00 H new ATOM 0 HA ILE A 19 12.854 -24.059 10.382 1.00 0.00 H new ATOM 0 HB ILE A 19 15.229 -25.314 8.960 1.00 0.00 H new ATOM 0 HG12 ILE A 19 16.240 -23.038 9.486 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.722 -22.561 10.222 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.255 -23.449 7.318 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.804 -24.463 7.137 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.690 -22.883 7.947 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.323 -23.346 11.946 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.915 -24.432 11.864 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.456 -24.916 11.117 1.00 0.00 H new ATOM 301 N GLU A 20 12.543 -26.457 8.149 1.00 0.00 N ATOM 302 CA GLU A 20 11.566 -26.940 7.131 1.00 0.00 C ATOM 303 C GLU A 20 10.140 -26.934 7.697 1.00 0.00 C ATOM 304 O GLU A 20 9.259 -26.286 7.168 1.00 0.00 O ATOM 305 CB GLU A 20 11.935 -28.364 6.702 1.00 0.00 C ATOM 306 CG GLU A 20 13.155 -28.323 5.778 1.00 0.00 C ATOM 307 CD GLU A 20 13.579 -29.752 5.432 1.00 0.00 C ATOM 308 OE1 GLU A 20 12.719 -30.527 5.047 1.00 0.00 O ATOM 309 OE2 GLU A 20 14.755 -30.047 5.559 1.00 0.00 O ATOM 0 H GLU A 20 13.383 -27.027 8.255 1.00 0.00 H new ATOM 0 HA GLU A 20 11.603 -26.270 6.272 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.151 -28.974 7.579 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.093 -28.830 6.189 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.917 -27.772 4.868 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.976 -27.796 6.264 1.00 0.00 H new ATOM 316 N ARG A 21 9.897 -27.664 8.750 1.00 0.00 N ATOM 317 CA ARG A 21 8.522 -27.718 9.322 1.00 0.00 C ATOM 318 C ARG A 21 8.235 -26.479 10.179 1.00 0.00 C ATOM 319 O ARG A 21 7.095 -26.130 10.409 1.00 0.00 O ATOM 320 CB ARG A 21 8.383 -28.970 10.190 1.00 0.00 C ATOM 321 CG ARG A 21 8.994 -30.171 9.464 1.00 0.00 C ATOM 322 CD ARG A 21 8.318 -30.351 8.102 1.00 0.00 C ATOM 323 NE ARG A 21 8.581 -31.727 7.593 1.00 0.00 N ATOM 324 CZ ARG A 21 7.863 -32.211 6.616 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.612 -31.863 6.491 1.00 0.00 N ATOM 326 NH2 ARG A 21 8.397 -33.042 5.763 1.00 0.00 N ATOM 0 H ARG A 21 10.592 -28.227 9.240 1.00 0.00 H new ATOM 0 HA ARG A 21 7.808 -27.747 8.499 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.883 -28.818 11.147 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.332 -29.160 10.406 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.066 -30.021 9.332 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.870 -31.072 10.064 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.245 -30.184 8.192 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.697 -29.612 7.396 1.00 0.00 H new ATOM 0 HE ARG A 21 9.323 -32.291 8.008 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.195 -31.213 7.157 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.051 -32.241 5.728 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.375 -33.313 5.860 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.836 -33.420 5.000 1.00 0.00 H new ATOM 340 N LEU A 22 9.249 -25.817 10.664 1.00 0.00 N ATOM 341 CA LEU A 22 9.017 -24.610 11.516 1.00 0.00 C ATOM 342 C LEU A 22 8.856 -23.355 10.644 1.00 0.00 C ATOM 343 O LEU A 22 8.025 -22.511 10.911 1.00 0.00 O ATOM 344 CB LEU A 22 10.218 -24.429 12.470 1.00 0.00 C ATOM 345 CG LEU A 22 9.970 -25.172 13.790 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.835 -26.668 13.531 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.138 -24.925 14.755 1.00 0.00 C ATOM 0 H LEU A 22 10.228 -26.057 10.509 1.00 0.00 H new ATOM 0 HA LEU A 22 8.101 -24.750 12.090 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.125 -24.806 11.998 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.378 -23.369 12.667 1.00 0.00 H new ATOM 0 HG LEU A 22 9.047 -24.800 14.234 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.659 -27.186 14.474 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.997 -26.846 12.857 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.752 -27.043 13.077 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.956 -25.455 15.690 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.063 -25.287 14.307 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.225 -23.857 14.955 1.00 0.00 H new ATOM 359 N CYS A 23 9.674 -23.199 9.639 1.00 0.00 N ATOM 360 CA CYS A 23 9.600 -21.971 8.796 1.00 0.00 C ATOM 361 C CYS A 23 8.549 -22.092 7.688 1.00 0.00 C ATOM 362 O CYS A 23 8.152 -21.101 7.108 1.00 0.00 O ATOM 363 CB CYS A 23 10.967 -21.735 8.165 1.00 0.00 C ATOM 364 SG CYS A 23 12.168 -21.312 9.457 1.00 0.00 S ATOM 0 H CYS A 23 10.392 -23.870 9.365 1.00 0.00 H new ATOM 0 HA CYS A 23 9.309 -21.137 9.434 1.00 0.00 H new ATOM 0 HB2 CYS A 23 11.291 -22.628 7.631 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.907 -20.930 7.433 1.00 0.00 H new ATOM 0 HG CYS A 23 13.274 -20.909 8.906 1.00 0.00 H new