USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=4 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 :FLIP amide:sc= -0.281 F(o=-1.1,f=-0.28) USER MOD Single : A 15 GLN : amide:sc= -0.192 X(o=-0.19,f=-0.2) USER MOD Single : A 17 THR OG1 : rot 66:sc= 1.11 USER MOD Single : A 18 SER OG : rot -74:sc= -0.282! USER MOD Single : A 23 CYS SG : rot 180:sc= -0.637 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.542 -30.893 11.714 1.00 0.00 N ATOM 176 CA LEU A 12 22.154 -30.181 10.468 1.00 0.00 C ATOM 177 C LEU A 12 20.837 -30.778 9.962 1.00 0.00 C ATOM 178 O LEU A 12 19.875 -30.073 9.725 1.00 0.00 O ATOM 179 CB LEU A 12 23.266 -30.346 9.414 1.00 0.00 C ATOM 180 CG LEU A 12 24.300 -29.201 9.520 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.730 -27.897 8.933 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.696 -28.975 10.992 1.00 0.00 C ATOM 0 HA LEU A 12 22.020 -29.116 10.660 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.764 -31.306 9.552 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.828 -30.355 8.416 1.00 0.00 H new ATOM 0 HG LEU A 12 25.183 -29.487 8.949 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.473 -27.104 9.018 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.480 -28.049 7.883 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.832 -27.613 9.482 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.424 -28.166 11.053 1.00 0.00 H new ATOM 0 HD22 LEU A 12 23.811 -28.710 11.570 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.133 -29.888 11.395 1.00 0.00 H new ATOM 194 N ILE A 13 20.779 -32.073 9.813 1.00 0.00 N ATOM 195 CA ILE A 13 19.515 -32.702 9.345 1.00 0.00 C ATOM 196 C ILE A 13 18.389 -32.255 10.277 1.00 0.00 C ATOM 197 O ILE A 13 17.363 -31.768 9.845 1.00 0.00 O ATOM 198 CB ILE A 13 19.648 -34.225 9.388 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.674 -34.675 8.344 1.00 0.00 C ATOM 200 CG2 ILE A 13 18.295 -34.866 9.076 1.00 0.00 C ATOM 201 CD1 ILE A 13 21.016 -36.149 8.566 1.00 0.00 C ATOM 0 H ILE A 13 21.548 -32.718 9.994 1.00 0.00 H new ATOM 0 HA ILE A 13 19.300 -32.400 8.320 1.00 0.00 H new ATOM 0 HB ILE A 13 19.976 -34.532 10.381 1.00 0.00 H new ATOM 0 HG12 ILE A 13 20.274 -34.531 7.340 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.575 -34.066 8.419 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.391 -35.951 9.107 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.561 -34.545 9.816 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.967 -34.559 8.083 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.746 -36.469 7.823 1.00 0.00 H new ATOM 0 HD12 ILE A 13 21.433 -36.279 9.564 1.00 0.00 H new ATOM 0 HD13 ILE A 13 20.112 -36.751 8.469 1.00 0.00 H new ATOM 213 N GLN A 14 18.584 -32.409 11.558 1.00 0.00 N ATOM 214 CA GLN A 14 17.543 -31.988 12.531 1.00 0.00 C ATOM 215 C GLN A 14 17.287 -30.485 12.372 1.00 0.00 C ATOM 216 O GLN A 14 16.161 -30.044 12.268 1.00 0.00 O ATOM 217 CB GLN A 14 18.037 -32.281 13.951 1.00 0.00 C ATOM 218 CG GLN A 14 17.888 -33.775 14.248 1.00 0.00 C ATOM 219 CD GLN A 14 16.406 -34.115 14.418 1.00 0.00 C ATOM 220 OE1 GLN A 14 15.628 -33.288 15.062 1.00 0.00 O flip ATOM 221 NE2 GLN A 14 15.951 -35.144 13.962 1.00 0.00 N flip ATOM 0 H GLN A 14 19.425 -32.811 11.972 1.00 0.00 H new ATOM 0 HA GLN A 14 16.618 -32.535 12.349 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.080 -31.982 14.053 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.466 -31.698 14.673 1.00 0.00 H new ATOM 0 HG2 GLN A 14 18.316 -34.363 13.436 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.438 -34.034 15.153 1.00 0.00 H new ATOM 0 HE21 GLN A 14 16.558 -35.791 13.459 1.00 0.00 H new ATOM 0 HE22 GLN A 14 14.962 -35.362 14.082 1.00 0.00 H new ATOM 230 N GLN A 15 18.330 -29.698 12.350 1.00 0.00 N ATOM 231 CA GLN A 15 18.155 -28.225 12.194 1.00 0.00 C ATOM 232 C GLN A 15 17.481 -27.934 10.852 1.00 0.00 C ATOM 233 O GLN A 15 16.403 -27.376 10.799 1.00 0.00 O ATOM 234 CB GLN A 15 19.526 -27.545 12.238 1.00 0.00 C ATOM 235 CG GLN A 15 20.036 -27.512 13.680 1.00 0.00 C ATOM 236 CD GLN A 15 19.249 -26.469 14.477 1.00 0.00 C ATOM 237 OE1 GLN A 15 19.360 -25.285 14.224 1.00 0.00 O ATOM 238 NE2 GLN A 15 18.454 -26.860 15.435 1.00 0.00 N ATOM 0 H GLN A 15 19.297 -30.013 12.433 1.00 0.00 H new ATOM 0 HA GLN A 15 17.533 -27.841 13.003 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.231 -28.084 11.604 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.453 -26.531 11.844 1.00 0.00 H new ATOM 0 HG2 GLN A 15 19.925 -28.495 14.138 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.099 -27.271 13.695 1.00 0.00 H new ATOM 0 HE21 GLN A 15 18.361 -27.853 15.647 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.926 -26.172 15.972 1.00 0.00 H new ATOM 247 N ALA A 16 18.102 -28.311 9.766 1.00 0.00 N ATOM 248 CA ALA A 16 17.481 -28.057 8.436 1.00 0.00 C ATOM 249 C ALA A 16 16.073 -28.649 8.428 1.00 0.00 C ATOM 250 O ALA A 16 15.171 -28.128 7.804 1.00 0.00 O ATOM 251 CB ALA A 16 18.321 -28.713 7.340 1.00 0.00 C ATOM 0 H ALA A 16 19.007 -28.781 9.743 1.00 0.00 H new ATOM 0 HA ALA A 16 17.433 -26.984 8.250 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.863 -28.525 6.369 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.328 -28.295 7.354 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.372 -29.788 7.515 1.00 0.00 H new ATOM 257 N THR A 17 15.875 -29.723 9.142 1.00 0.00 N ATOM 258 CA THR A 17 14.520 -30.333 9.201 1.00 0.00 C ATOM 259 C THR A 17 13.623 -29.397 10.003 1.00 0.00 C ATOM 260 O THR A 17 12.561 -29.005 9.564 1.00 0.00 O ATOM 261 CB THR A 17 14.597 -31.700 9.890 1.00 0.00 C ATOM 262 OG1 THR A 17 15.212 -32.635 9.016 1.00 0.00 O ATOM 263 CG2 THR A 17 13.189 -32.186 10.249 1.00 0.00 C ATOM 0 H THR A 17 16.593 -30.203 9.686 1.00 0.00 H new ATOM 0 HA THR A 17 14.120 -30.475 8.197 1.00 0.00 H new ATOM 0 HB THR A 17 15.186 -31.608 10.803 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.147 -32.379 8.869 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.253 -33.158 10.738 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.718 -31.471 10.923 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.592 -32.275 9.341 1.00 0.00 H new ATOM 271 N SER A 18 14.048 -29.036 11.184 1.00 0.00 N ATOM 272 CA SER A 18 13.232 -28.120 12.026 1.00 0.00 C ATOM 273 C SER A 18 12.731 -26.952 11.166 1.00 0.00 C ATOM 274 O SER A 18 11.576 -26.905 10.794 1.00 0.00 O ATOM 275 CB SER A 18 14.092 -27.592 13.178 1.00 0.00 C ATOM 276 OG SER A 18 15.012 -26.629 12.682 1.00 0.00 O ATOM 0 H SER A 18 14.928 -29.338 11.601 1.00 0.00 H new ATOM 0 HA SER A 18 12.376 -28.656 12.435 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.458 -27.144 13.943 1.00 0.00 H new ATOM 0 HB3 SER A 18 14.630 -28.414 13.651 1.00 0.00 H new ATOM 0 HG SER A 18 15.720 -27.082 12.179 1.00 0.00 H new ATOM 282 N ILE A 19 13.592 -26.018 10.844 1.00 0.00 N ATOM 283 CA ILE A 19 13.201 -24.845 10.005 1.00 0.00 C ATOM 284 C ILE A 19 12.154 -25.241 8.947 1.00 0.00 C ATOM 285 O ILE A 19 11.114 -24.627 8.841 1.00 0.00 O ATOM 286 CB ILE A 19 14.489 -24.308 9.329 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.208 -23.337 10.273 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.172 -23.565 8.025 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.650 -24.063 11.544 1.00 0.00 C ATOM 0 H ILE A 19 14.570 -26.021 11.134 1.00 0.00 H new ATOM 0 HA ILE A 19 12.744 -24.075 10.626 1.00 0.00 H new ATOM 0 HB ILE A 19 15.122 -25.167 9.105 1.00 0.00 H new ATOM 0 HG12 ILE A 19 16.075 -22.906 9.772 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.545 -22.511 10.530 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.098 -23.202 7.579 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.676 -24.243 7.331 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.517 -22.720 8.238 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.159 -23.362 12.205 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.777 -24.472 12.052 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.330 -24.874 11.282 1.00 0.00 H new ATOM 301 N GLU A 20 12.421 -26.243 8.158 1.00 0.00 N ATOM 302 CA GLU A 20 11.434 -26.637 7.108 1.00 0.00 C ATOM 303 C GLU A 20 10.023 -26.716 7.706 1.00 0.00 C ATOM 304 O GLU A 20 9.112 -26.059 7.248 1.00 0.00 O ATOM 305 CB GLU A 20 11.820 -27.995 6.515 1.00 0.00 C ATOM 306 CG GLU A 20 13.040 -27.829 5.607 1.00 0.00 C ATOM 307 CD GLU A 20 13.620 -29.205 5.274 1.00 0.00 C ATOM 308 OE1 GLU A 20 12.948 -29.960 4.590 1.00 0.00 O ATOM 309 OE2 GLU A 20 14.727 -29.479 5.707 1.00 0.00 O ATOM 0 H GLU A 20 13.272 -26.804 8.191 1.00 0.00 H new ATOM 0 HA GLU A 20 11.442 -25.884 6.320 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.042 -28.702 7.314 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.985 -28.406 5.948 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.757 -27.311 4.691 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.793 -27.215 6.101 1.00 0.00 H new ATOM 316 N ARG A 21 9.826 -27.530 8.706 1.00 0.00 N ATOM 317 CA ARG A 21 8.466 -27.661 9.304 1.00 0.00 C ATOM 318 C ARG A 21 8.184 -26.506 10.278 1.00 0.00 C ATOM 319 O ARG A 21 7.044 -26.195 10.561 1.00 0.00 O ATOM 320 CB ARG A 21 8.376 -28.996 10.057 1.00 0.00 C ATOM 321 CG ARG A 21 8.213 -30.161 9.060 1.00 0.00 C ATOM 322 CD ARG A 21 6.728 -30.385 8.746 1.00 0.00 C ATOM 323 NE ARG A 21 6.096 -31.149 9.863 1.00 0.00 N ATOM 324 CZ ARG A 21 4.823 -31.006 10.120 1.00 0.00 C ATOM 325 NH1 ARG A 21 3.968 -30.896 9.140 1.00 0.00 N ATOM 326 NH2 ARG A 21 4.406 -30.973 11.356 1.00 0.00 N ATOM 0 H ARG A 21 10.547 -28.110 9.135 1.00 0.00 H new ATOM 0 HA ARG A 21 7.726 -27.628 8.505 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.274 -29.144 10.657 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.532 -28.977 10.746 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.758 -29.942 8.141 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.645 -31.070 9.478 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.224 -29.427 8.614 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.621 -30.933 7.810 1.00 0.00 H new ATOM 0 HE ARG A 21 6.660 -31.785 10.427 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.294 -30.922 8.174 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.974 -30.784 9.340 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.074 -31.059 12.122 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.412 -30.861 11.556 1.00 0.00 H new ATOM 340 N LEU A 22 9.200 -25.873 10.801 1.00 0.00 N ATOM 341 CA LEU A 22 8.972 -24.750 11.763 1.00 0.00 C ATOM 342 C LEU A 22 8.781 -23.423 11.005 1.00 0.00 C ATOM 343 O LEU A 22 7.946 -22.616 11.360 1.00 0.00 O ATOM 344 CB LEU A 22 10.186 -24.649 12.709 1.00 0.00 C ATOM 345 CG LEU A 22 9.991 -25.568 13.933 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.740 -27.006 13.470 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.246 -25.525 14.835 1.00 0.00 C ATOM 0 H LEU A 22 10.179 -26.083 10.605 1.00 0.00 H new ATOM 0 HA LEU A 22 8.069 -24.946 12.341 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.095 -24.930 12.176 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.315 -23.618 13.037 1.00 0.00 H new ATOM 0 HG LEU A 22 9.130 -25.217 14.502 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.603 -27.649 14.339 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.844 -27.038 12.850 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.594 -27.356 12.890 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.098 -26.177 15.696 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.113 -25.864 14.268 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.413 -24.504 15.178 1.00 0.00 H new ATOM 359 N CYS A 23 9.568 -23.174 9.990 1.00 0.00 N ATOM 360 CA CYS A 23 9.449 -21.884 9.247 1.00 0.00 C ATOM 361 C CYS A 23 8.352 -21.953 8.181 1.00 0.00 C ATOM 362 O CYS A 23 7.895 -20.936 7.698 1.00 0.00 O ATOM 363 CB CYS A 23 10.787 -21.577 8.581 1.00 0.00 C ATOM 364 SG CYS A 23 12.000 -21.149 9.855 1.00 0.00 S ATOM 0 H CYS A 23 10.288 -23.808 9.644 1.00 0.00 H new ATOM 0 HA CYS A 23 9.182 -21.098 9.953 1.00 0.00 H new ATOM 0 HB2 CYS A 23 11.130 -22.440 8.011 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.676 -20.753 7.876 1.00 0.00 H new ATOM 0 HG CYS A 23 13.144 -20.888 9.295 1.00 0.00 H new