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= -0.222 X(o=-0.22,f=-0.25) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 61:sc= 0.882 USER MOD Single : A 18 SER OG : rot 28:sc= -1.16 USER MOD Single : A 23 CYS SG : rot -177:sc= -1.11 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.645 -31.287 11.422 1.00 0.00 N ATOM 176 CA LEU A 12 22.144 -30.559 10.225 1.00 0.00 C ATOM 177 C LEU A 12 20.748 -31.084 9.889 1.00 0.00 C ATOM 178 O LEU A 12 19.815 -30.325 9.719 1.00 0.00 O ATOM 179 CB LEU A 12 23.107 -30.772 9.037 1.00 0.00 C ATOM 180 CG LEU A 12 24.188 -29.667 8.988 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.607 -28.372 8.396 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.742 -29.384 10.397 1.00 0.00 C ATOM 0 HA LEU A 12 22.092 -29.489 10.429 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.585 -31.748 9.123 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.543 -30.774 8.104 1.00 0.00 H new ATOM 0 HG LEU A 12 25.000 -30.020 8.352 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.381 -27.605 8.369 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.250 -28.563 7.384 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.778 -28.029 9.015 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.501 -28.604 10.340 1.00 0.00 H new ATOM 0 HD22 LEU A 12 23.932 -29.055 11.047 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.186 -30.293 10.803 1.00 0.00 H new ATOM 194 N ILE A 13 20.589 -32.377 9.808 1.00 0.00 N ATOM 195 CA ILE A 13 19.241 -32.931 9.504 1.00 0.00 C ATOM 196 C ILE A 13 18.246 -32.310 10.482 1.00 0.00 C ATOM 197 O ILE A 13 17.217 -31.793 10.098 1.00 0.00 O ATOM 198 CB ILE A 13 19.257 -34.454 9.667 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.104 -35.073 8.552 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.826 -34.994 9.578 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.328 -36.558 8.841 1.00 0.00 C ATOM 0 H ILE A 13 21.328 -33.068 9.938 1.00 0.00 H new ATOM 0 HA ILE A 13 18.956 -32.699 8.478 1.00 0.00 H new ATOM 0 HB ILE A 13 19.682 -34.712 10.637 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.604 -34.951 7.591 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.062 -34.558 8.481 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.838 -36.078 9.694 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.220 -34.551 10.369 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.400 -34.738 8.608 1.00 0.00 H new ATOM 0 HD11 ILE A 13 20.931 -36.996 8.046 1.00 0.00 H new ATOM 0 HD12 ILE A 13 20.847 -36.669 9.793 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.366 -37.068 8.890 1.00 0.00 H new ATOM 213 N GLN A 14 18.562 -32.343 11.749 1.00 0.00 N ATOM 214 CA GLN A 14 17.658 -31.745 12.764 1.00 0.00 C ATOM 215 C GLN A 14 17.451 -30.262 12.443 1.00 0.00 C ATOM 216 O GLN A 14 16.338 -29.777 12.397 1.00 0.00 O ATOM 217 CB GLN A 14 18.293 -31.892 14.146 1.00 0.00 C ATOM 218 CG GLN A 14 18.171 -33.344 14.613 1.00 0.00 C ATOM 219 CD GLN A 14 16.721 -33.637 15.004 1.00 0.00 C ATOM 220 OE1 GLN A 14 16.191 -33.030 15.912 1.00 0.00 O ATOM 221 NE2 GLN A 14 16.054 -34.549 14.350 1.00 0.00 N ATOM 0 H GLN A 14 19.413 -32.762 12.123 1.00 0.00 H new ATOM 0 HA GLN A 14 16.694 -32.254 12.752 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.342 -31.598 14.109 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.801 -31.228 14.856 1.00 0.00 H new ATOM 0 HG2 GLN A 14 18.488 -34.020 13.819 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.830 -33.520 15.463 1.00 0.00 H new ATOM 0 HE21 GLN A 14 16.500 -35.058 13.587 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.087 -34.752 14.602 1.00 0.00 H new ATOM 230 N GLN A 15 18.516 -29.537 12.210 1.00 0.00 N ATOM 231 CA GLN A 15 18.375 -28.089 11.881 1.00 0.00 C ATOM 232 C GLN A 15 17.559 -27.947 10.596 1.00 0.00 C ATOM 233 O GLN A 15 16.509 -27.337 10.577 1.00 0.00 O ATOM 234 CB GLN A 15 19.761 -27.472 11.672 1.00 0.00 C ATOM 235 CG GLN A 15 20.459 -27.292 13.022 1.00 0.00 C ATOM 236 CD GLN A 15 21.747 -26.490 12.826 1.00 0.00 C ATOM 237 OE1 GLN A 15 22.825 -27.050 12.784 1.00 0.00 O ATOM 238 NE2 GLN A 15 21.681 -25.192 12.700 1.00 0.00 N ATOM 0 H GLN A 15 19.474 -29.886 12.234 1.00 0.00 H new ATOM 0 HA GLN A 15 17.871 -27.575 12.699 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.360 -28.113 11.025 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.668 -26.509 11.169 1.00 0.00 H new ATOM 0 HG2 GLN A 15 19.799 -26.776 13.719 1.00 0.00 H new ATOM 0 HG3 GLN A 15 20.686 -28.264 13.459 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.777 -24.722 12.735 1.00 0.00 H new ATOM 0 HE22 GLN A 15 22.534 -24.649 12.566 1.00 0.00 H new ATOM 247 N ALA A 16 18.030 -28.510 9.519 1.00 0.00 N ATOM 248 CA ALA A 16 17.272 -28.407 8.244 1.00 0.00 C ATOM 249 C ALA A 16 15.866 -28.972 8.459 1.00 0.00 C ATOM 250 O ALA A 16 14.886 -28.403 8.024 1.00 0.00 O ATOM 251 CB ALA A 16 17.988 -29.205 7.155 1.00 0.00 C ATOM 0 H ALA A 16 18.903 -29.035 9.467 1.00 0.00 H new ATOM 0 HA ALA A 16 17.207 -27.364 7.934 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.431 -29.128 6.221 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.992 -28.806 7.012 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.053 -30.251 7.454 1.00 0.00 H new ATOM 257 N THR A 17 15.760 -30.082 9.138 1.00 0.00 N ATOM 258 CA THR A 17 14.415 -30.669 9.390 1.00 0.00 C ATOM 259 C THR A 17 13.560 -29.641 10.129 1.00 0.00 C ATOM 260 O THR A 17 12.503 -29.259 9.673 1.00 0.00 O ATOM 261 CB THR A 17 14.553 -31.930 10.249 1.00 0.00 C ATOM 262 OG1 THR A 17 15.230 -32.935 9.507 1.00 0.00 O ATOM 263 CG2 THR A 17 13.167 -32.437 10.649 1.00 0.00 C ATOM 0 H THR A 17 16.544 -30.605 9.527 1.00 0.00 H new ATOM 0 HA THR A 17 13.945 -30.933 8.442 1.00 0.00 H new ATOM 0 HB THR A 17 15.122 -31.694 11.148 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.128 -32.619 9.272 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.270 -33.334 11.260 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.649 -31.667 11.220 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.593 -32.672 9.753 1.00 0.00 H new ATOM 271 N SER A 18 14.007 -29.200 11.276 1.00 0.00 N ATOM 272 CA SER A 18 13.219 -28.199 12.057 1.00 0.00 C ATOM 273 C SER A 18 12.685 -27.112 11.111 1.00 0.00 C ATOM 274 O SER A 18 11.520 -27.108 10.767 1.00 0.00 O ATOM 275 CB SER A 18 14.113 -27.572 13.137 1.00 0.00 C ATOM 276 OG SER A 18 15.446 -27.489 12.656 1.00 0.00 O ATOM 0 H SER A 18 14.885 -29.490 11.707 1.00 0.00 H new ATOM 0 HA SER A 18 12.375 -28.693 12.539 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.746 -26.579 13.397 1.00 0.00 H new ATOM 0 HB3 SER A 18 14.079 -28.172 14.046 1.00 0.00 H new ATOM 0 HG SER A 18 15.437 -27.408 11.679 1.00 0.00 H new ATOM 282 N ILE A 19 13.519 -26.181 10.712 1.00 0.00 N ATOM 283 CA ILE A 19 13.080 -25.064 9.814 1.00 0.00 C ATOM 284 C ILE A 19 11.977 -25.513 8.838 1.00 0.00 C ATOM 285 O ILE A 19 10.960 -24.862 8.721 1.00 0.00 O ATOM 286 CB ILE A 19 14.327 -24.581 9.025 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.093 -23.530 9.839 1.00 0.00 C ATOM 288 CG2 ILE A 19 13.928 -23.958 7.677 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.695 -24.158 11.094 1.00 0.00 C ATOM 0 H ILE A 19 14.504 -26.148 10.976 1.00 0.00 H new ATOM 0 HA ILE A 19 12.659 -24.259 10.416 1.00 0.00 H new ATOM 0 HB ILE A 19 14.957 -25.452 8.844 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.884 -23.094 9.228 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.422 -22.718 10.118 1.00 0.00 H new ATOM 0 HG21 ILE A 19 14.823 -23.630 7.149 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.403 -24.699 7.075 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.275 -23.103 7.851 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.234 -23.397 11.659 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.898 -24.572 11.712 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.383 -24.954 10.808 1.00 0.00 H new ATOM 301 N GLU A 20 12.165 -26.589 8.130 1.00 0.00 N ATOM 302 CA GLU A 20 11.114 -27.022 7.161 1.00 0.00 C ATOM 303 C GLU A 20 9.725 -26.952 7.813 1.00 0.00 C ATOM 304 O GLU A 20 8.841 -26.276 7.327 1.00 0.00 O ATOM 305 CB GLU A 20 11.395 -28.451 6.693 1.00 0.00 C ATOM 306 CG GLU A 20 12.626 -28.452 5.784 1.00 0.00 C ATOM 307 CD GLU A 20 13.093 -29.890 5.551 1.00 0.00 C ATOM 308 OE1 GLU A 20 12.308 -30.794 5.787 1.00 0.00 O ATOM 309 OE2 GLU A 20 14.229 -30.063 5.140 1.00 0.00 O ATOM 0 H GLU A 20 12.991 -27.185 8.176 1.00 0.00 H new ATOM 0 HA GLU A 20 11.133 -26.352 6.302 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.562 -29.101 7.552 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.532 -28.847 6.157 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.387 -27.978 4.832 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.426 -27.869 6.239 1.00 0.00 H new ATOM 316 N ARG A 21 9.514 -27.659 8.890 1.00 0.00 N ATOM 317 CA ARG A 21 8.173 -27.645 9.547 1.00 0.00 C ATOM 318 C ARG A 21 8.049 -26.471 10.529 1.00 0.00 C ATOM 319 O ARG A 21 6.961 -26.111 10.931 1.00 0.00 O ATOM 320 CB ARG A 21 7.971 -28.959 10.311 1.00 0.00 C ATOM 321 CG ARG A 21 8.162 -30.160 9.370 1.00 0.00 C ATOM 322 CD ARG A 21 6.891 -30.397 8.546 1.00 0.00 C ATOM 323 NE ARG A 21 7.034 -31.665 7.776 1.00 0.00 N ATOM 324 CZ ARG A 21 6.865 -32.813 8.372 1.00 0.00 C ATOM 325 NH1 ARG A 21 5.839 -32.994 9.159 1.00 0.00 N ATOM 326 NH2 ARG A 21 7.720 -33.780 8.183 1.00 0.00 N ATOM 0 H ARG A 21 10.213 -28.247 9.345 1.00 0.00 H new ATOM 0 HA ARG A 21 7.413 -27.532 8.774 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.680 -29.020 11.137 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.972 -28.985 10.746 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.006 -29.979 8.705 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.399 -31.052 9.951 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.023 -30.453 9.203 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.723 -29.562 7.866 1.00 0.00 H new ATOM 0 HE ARG A 21 7.264 -31.635 6.783 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.170 -32.238 9.307 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.706 -33.891 9.625 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.522 -33.639 7.569 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.587 -34.677 8.650 1.00 0.00 H new ATOM 340 N LEU A 22 9.140 -25.863 10.920 1.00 0.00 N ATOM 341 CA LEU A 22 9.056 -24.709 11.872 1.00 0.00 C ATOM 342 C LEU A 22 8.846 -23.399 11.097 1.00 0.00 C ATOM 343 O LEU A 22 8.280 -22.456 11.608 1.00 0.00 O ATOM 344 CB LEU A 22 10.362 -24.627 12.692 1.00 0.00 C ATOM 345 CG LEU A 22 10.237 -25.450 13.987 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.911 -26.903 13.635 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.555 -25.379 14.806 1.00 0.00 C ATOM 0 H LEU A 22 10.083 -26.113 10.624 1.00 0.00 H new ATOM 0 HA LEU A 22 8.211 -24.859 12.544 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.196 -24.999 12.097 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.582 -23.587 12.934 1.00 0.00 H new ATOM 0 HG LEU A 22 9.434 -25.036 14.597 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.822 -27.488 14.550 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.970 -26.942 13.086 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.709 -27.315 13.017 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.449 -25.966 15.718 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.376 -25.779 14.210 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.767 -24.342 15.065 1.00 0.00 H new ATOM 359 N CYS A 23 9.333 -23.323 9.888 1.00 0.00 N ATOM 360 CA CYS A 23 9.202 -22.061 9.100 1.00 0.00 C ATOM 361 C CYS A 23 7.983 -22.097 8.171 1.00 0.00 C ATOM 362 O CYS A 23 7.607 -21.087 7.609 1.00 0.00 O ATOM 363 CB CYS A 23 10.468 -21.872 8.274 1.00 0.00 C ATOM 364 SG CYS A 23 11.851 -21.501 9.382 1.00 0.00 S ATOM 0 H CYS A 23 9.818 -24.082 9.410 1.00 0.00 H new ATOM 0 HA CYS A 23 9.064 -21.231 9.792 1.00 0.00 H new ATOM 0 HB2 CYS A 23 10.679 -22.773 7.698 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.332 -21.061 7.558 1.00 0.00 H new ATOM 0 HG CYS A 23 12.922 -21.278 8.680 1.00 0.00 H new