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= -0.292 X(o=-0.29,f=-0.19) USER MOD Single : A 15 GLN : amide:sc= -0.0086 X(o=-0.0086,f=0) USER MOD Single : A 17 THR OG1 : rot 98:sc= 0.821 USER MOD Single : A 18 SER OG : rot 21:sc= -1.17 USER MOD Single : A 23 CYS SG : rot -170:sc= -1.25 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.564 -31.166 11.578 1.00 0.00 N ATOM 176 CA LEU A 12 22.071 -30.489 10.350 1.00 0.00 C ATOM 177 C LEU A 12 20.682 -31.043 10.024 1.00 0.00 C ATOM 178 O LEU A 12 19.738 -30.305 9.827 1.00 0.00 O ATOM 179 CB LEU A 12 23.049 -30.746 9.185 1.00 0.00 C ATOM 180 CG LEU A 12 24.131 -29.642 9.111 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.557 -28.363 8.479 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.672 -29.321 10.517 1.00 0.00 C ATOM 0 HA LEU A 12 22.007 -29.412 10.505 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.525 -31.718 9.314 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.498 -30.783 8.245 1.00 0.00 H new ATOM 0 HG LEU A 12 24.947 -30.012 8.489 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.333 -27.599 8.436 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.206 -28.581 7.470 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.724 -28.001 9.082 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.432 -28.543 10.446 1.00 0.00 H new ATOM 0 HD22 LEU A 12 23.856 -28.974 11.151 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.112 -30.219 10.951 1.00 0.00 H new ATOM 194 N ILE A 13 20.546 -32.340 9.987 1.00 0.00 N ATOM 195 CA ILE A 13 19.210 -32.932 9.698 1.00 0.00 C ATOM 196 C ILE A 13 18.195 -32.278 10.637 1.00 0.00 C ATOM 197 O ILE A 13 17.162 -31.796 10.222 1.00 0.00 O ATOM 198 CB ILE A 13 19.247 -34.446 9.941 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.091 -35.113 8.851 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.825 -35.013 9.898 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.350 -36.575 9.226 1.00 0.00 C ATOM 0 H ILE A 13 21.297 -33.012 10.143 1.00 0.00 H new ATOM 0 HA ILE A 13 18.933 -32.758 8.658 1.00 0.00 H new ATOM 0 HB ILE A 13 19.684 -34.644 10.920 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.575 -35.059 7.893 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.037 -34.584 8.734 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.857 -36.089 10.071 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.221 -34.539 10.671 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.384 -34.816 8.921 1.00 0.00 H new ATOM 0 HD11 ILE A 13 20.951 -37.049 8.450 1.00 0.00 H new ATOM 0 HD12 ILE A 13 20.884 -36.618 10.175 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.400 -37.100 9.321 1.00 0.00 H new ATOM 213 N GLN A 14 18.498 -32.253 11.906 1.00 0.00 N ATOM 214 CA GLN A 14 17.575 -31.626 12.888 1.00 0.00 C ATOM 215 C GLN A 14 17.367 -30.154 12.522 1.00 0.00 C ATOM 216 O GLN A 14 16.257 -29.660 12.507 1.00 0.00 O ATOM 217 CB GLN A 14 18.190 -31.727 14.285 1.00 0.00 C ATOM 218 CG GLN A 14 18.031 -33.155 14.815 1.00 0.00 C ATOM 219 CD GLN A 14 16.572 -33.393 15.212 1.00 0.00 C ATOM 220 OE1 GLN A 14 16.140 -32.969 16.265 1.00 0.00 O ATOM 221 NE2 GLN A 14 15.792 -34.059 14.407 1.00 0.00 N ATOM 0 H GLN A 14 19.352 -32.643 12.305 1.00 0.00 H new ATOM 0 HA GLN A 14 16.614 -32.139 12.873 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.245 -31.457 14.249 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.704 -31.022 14.959 1.00 0.00 H new ATOM 0 HG2 GLN A 14 18.333 -33.873 14.053 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.683 -33.310 15.675 1.00 0.00 H new ATOM 0 HE21 GLN A 14 16.156 -34.415 13.523 1.00 0.00 H new ATOM 0 HE22 GLN A 14 14.818 -34.224 14.661 1.00 0.00 H new ATOM 230 N GLN A 15 18.425 -29.446 12.223 1.00 0.00 N ATOM 231 CA GLN A 15 18.279 -28.008 11.856 1.00 0.00 C ATOM 232 C GLN A 15 17.505 -27.901 10.542 1.00 0.00 C ATOM 233 O GLN A 15 16.436 -27.330 10.484 1.00 0.00 O ATOM 234 CB GLN A 15 19.666 -27.383 11.678 1.00 0.00 C ATOM 235 CG GLN A 15 20.328 -27.194 13.045 1.00 0.00 C ATOM 236 CD GLN A 15 21.624 -26.398 12.876 1.00 0.00 C ATOM 237 OE1 GLN A 15 21.608 -25.183 12.867 1.00 0.00 O ATOM 238 NE2 GLN A 15 22.754 -27.036 12.743 1.00 0.00 N ATOM 0 H GLN A 15 19.381 -29.801 12.217 1.00 0.00 H new ATOM 0 HA GLN A 15 17.741 -27.482 12.645 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.285 -28.023 11.049 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.580 -26.423 11.169 1.00 0.00 H new ATOM 0 HG2 GLN A 15 19.651 -26.669 13.720 1.00 0.00 H new ATOM 0 HG3 GLN A 15 20.540 -28.163 13.496 1.00 0.00 H new ATOM 0 HE21 GLN A 15 22.768 -28.056 12.751 1.00 0.00 H new ATOM 0 HE22 GLN A 15 23.624 -26.515 12.632 1.00 0.00 H new ATOM 247 N ALA A 16 18.028 -28.451 9.485 1.00 0.00 N ATOM 248 CA ALA A 16 17.308 -28.376 8.185 1.00 0.00 C ATOM 249 C ALA A 16 15.891 -28.921 8.364 1.00 0.00 C ATOM 250 O ALA A 16 14.943 -28.408 7.804 1.00 0.00 O ATOM 251 CB ALA A 16 18.047 -29.208 7.140 1.00 0.00 C ATOM 0 H ALA A 16 18.919 -28.947 9.464 1.00 0.00 H new ATOM 0 HA ALA A 16 17.263 -27.339 7.851 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.518 -29.151 6.189 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.058 -28.821 7.016 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.093 -30.246 7.468 1.00 0.00 H new ATOM 257 N THR A 17 15.736 -29.954 9.148 1.00 0.00 N ATOM 258 CA THR A 17 14.375 -30.520 9.365 1.00 0.00 C ATOM 259 C THR A 17 13.515 -29.479 10.080 1.00 0.00 C ATOM 260 O THR A 17 12.458 -29.106 9.610 1.00 0.00 O ATOM 261 CB THR A 17 14.470 -31.783 10.227 1.00 0.00 C ATOM 262 OG1 THR A 17 15.150 -32.798 9.505 1.00 0.00 O ATOM 263 CG2 THR A 17 13.062 -32.265 10.584 1.00 0.00 C ATOM 0 H THR A 17 16.490 -30.428 9.645 1.00 0.00 H new ATOM 0 HA THR A 17 13.927 -30.777 8.405 1.00 0.00 H new ATOM 0 HB THR A 17 15.019 -31.558 11.142 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.090 -32.822 9.781 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.130 -33.164 11.197 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.540 -31.485 11.139 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.512 -32.490 9.670 1.00 0.00 H new ATOM 271 N SER A 18 13.961 -29.007 11.217 1.00 0.00 N ATOM 272 CA SER A 18 13.173 -27.988 11.969 1.00 0.00 C ATOM 273 C SER A 18 12.671 -26.914 10.996 1.00 0.00 C ATOM 274 O SER A 18 11.513 -26.895 10.635 1.00 0.00 O ATOM 275 CB SER A 18 14.062 -27.352 13.050 1.00 0.00 C ATOM 276 OG SER A 18 15.403 -27.313 12.590 1.00 0.00 O ATOM 0 H SER A 18 14.839 -29.285 11.656 1.00 0.00 H new ATOM 0 HA SER A 18 12.316 -28.462 12.448 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.714 -26.344 13.277 1.00 0.00 H new ATOM 0 HB3 SER A 18 13.999 -27.927 13.974 1.00 0.00 H new ATOM 0 HG SER A 18 15.415 -27.372 11.612 1.00 0.00 H new ATOM 282 N ILE A 19 13.531 -26.017 10.583 1.00 0.00 N ATOM 283 CA ILE A 19 13.141 -24.920 9.645 1.00 0.00 C ATOM 284 C ILE A 19 12.077 -25.386 8.635 1.00 0.00 C ATOM 285 O ILE A 19 11.044 -24.765 8.487 1.00 0.00 O ATOM 286 CB ILE A 19 14.438 -24.474 8.916 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.203 -23.468 9.790 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.136 -23.815 7.562 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.623 -24.124 11.110 1.00 0.00 C ATOM 0 H ILE A 19 14.511 -25.999 10.864 1.00 0.00 H new ATOM 0 HA ILE A 19 12.694 -24.092 10.195 1.00 0.00 H new ATOM 0 HB ILE A 19 15.037 -25.368 8.740 1.00 0.00 H new ATOM 0 HG12 ILE A 19 16.084 -23.109 9.258 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.576 -22.599 9.991 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.070 -23.518 7.085 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.611 -24.524 6.921 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.512 -22.935 7.717 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.164 -23.401 11.720 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.736 -24.461 11.647 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.268 -24.978 10.903 1.00 0.00 H new ATOM 301 N GLU A 20 12.320 -26.451 7.931 1.00 0.00 N ATOM 302 CA GLU A 20 11.321 -26.917 6.925 1.00 0.00 C ATOM 303 C GLU A 20 9.908 -26.924 7.524 1.00 0.00 C ATOM 304 O GLU A 20 9.016 -26.265 7.030 1.00 0.00 O ATOM 305 CB GLU A 20 11.688 -28.330 6.461 1.00 0.00 C ATOM 306 CG GLU A 20 12.892 -28.268 5.518 1.00 0.00 C ATOM 307 CD GLU A 20 12.447 -27.747 4.150 1.00 0.00 C ATOM 308 OE1 GLU A 20 11.505 -28.301 3.606 1.00 0.00 O ATOM 309 OE2 GLU A 20 13.054 -26.804 3.670 1.00 0.00 O ATOM 0 H GLU A 20 13.163 -27.020 8.005 1.00 0.00 H new ATOM 0 HA GLU A 20 11.334 -26.232 6.077 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.920 -28.957 7.322 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.839 -28.788 5.953 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.660 -27.616 5.935 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.337 -29.258 5.414 1.00 0.00 H new ATOM 316 N ARG A 21 9.686 -27.677 8.564 1.00 0.00 N ATOM 317 CA ARG A 21 8.322 -27.738 9.162 1.00 0.00 C ATOM 318 C ARG A 21 8.056 -26.508 10.043 1.00 0.00 C ATOM 319 O ARG A 21 6.922 -26.166 10.310 1.00 0.00 O ATOM 320 CB ARG A 21 8.200 -29.006 10.019 1.00 0.00 C ATOM 321 CG ARG A 21 8.021 -30.233 9.117 1.00 0.00 C ATOM 322 CD ARG A 21 9.283 -30.459 8.278 1.00 0.00 C ATOM 323 NE ARG A 21 9.292 -31.862 7.771 1.00 0.00 N ATOM 324 CZ ARG A 21 10.421 -32.443 7.464 1.00 0.00 C ATOM 325 NH1 ARG A 21 11.474 -31.719 7.195 1.00 0.00 N ATOM 326 NH2 ARG A 21 10.496 -33.745 7.426 1.00 0.00 N ATOM 0 H ARG A 21 10.389 -28.253 9.027 1.00 0.00 H new ATOM 0 HA ARG A 21 7.590 -27.755 8.355 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.091 -29.125 10.636 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.352 -28.916 10.697 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.817 -31.114 9.725 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.161 -30.091 8.463 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.309 -29.758 7.444 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.172 -30.272 8.880 1.00 0.00 H new ATOM 0 HE ARG A 21 8.414 -32.369 7.664 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.414 -30.701 7.225 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.356 -32.171 6.955 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.673 -34.310 7.636 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.378 -34.198 7.186 1.00 0.00 H new ATOM 340 N LEU A 22 9.082 -25.848 10.504 1.00 0.00 N ATOM 341 CA LEU A 22 8.878 -24.651 11.378 1.00 0.00 C ATOM 342 C LEU A 22 8.707 -23.381 10.528 1.00 0.00 C ATOM 343 O LEU A 22 7.772 -22.625 10.701 1.00 0.00 O ATOM 344 CB LEU A 22 10.109 -24.496 12.299 1.00 0.00 C ATOM 345 CG LEU A 22 9.902 -25.269 13.614 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.638 -26.745 13.307 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.154 -25.142 14.514 1.00 0.00 C ATOM 0 H LEU A 22 10.056 -26.084 10.315 1.00 0.00 H new ATOM 0 HA LEU A 22 7.975 -24.790 11.972 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.999 -24.865 11.790 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.279 -23.441 12.514 1.00 0.00 H new ATOM 0 HG LEU A 22 9.045 -24.847 14.139 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.492 -27.290 14.240 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.743 -26.834 12.691 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.490 -27.163 12.772 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.994 -25.693 15.440 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.020 -25.552 13.993 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.332 -24.091 14.743 1.00 0.00 H new ATOM 359 N CYS A 23 9.626 -23.130 9.639 1.00 0.00 N ATOM 360 CA CYS A 23 9.557 -21.894 8.810 1.00 0.00 C ATOM 361 C CYS A 23 8.440 -21.967 7.767 1.00 0.00 C ATOM 362 O CYS A 23 7.992 -20.952 7.273 1.00 0.00 O ATOM 363 CB CYS A 23 10.892 -21.698 8.101 1.00 0.00 C ATOM 364 SG CYS A 23 12.178 -21.293 9.315 1.00 0.00 S ATOM 0 H CYS A 23 10.428 -23.732 9.449 1.00 0.00 H new ATOM 0 HA CYS A 23 9.342 -21.055 9.472 1.00 0.00 H new ATOM 0 HB2 CYS A 23 11.163 -22.604 7.559 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.809 -20.899 7.365 1.00 0.00 H new ATOM 0 HG CYS A 23 13.259 -20.923 8.695 1.00 0.00 H new