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= -0.111 X(o=-0.11,f=-0.13) USER MOD Single : A 15 GLN : amide:sc= -0.349 X(o=-0.35,f=-0.69) USER MOD Single : A 17 THR OG1 : rot 80:sc= 1.12 USER MOD Single : A 18 SER OG : rot -89:sc= -2.11! USER MOD Single : A 23 CYS SG : rot 180:sc= -0.395 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.796 -30.638 11.465 1.00 0.00 N ATOM 176 CA LEU A 12 22.277 -30.052 10.201 1.00 0.00 C ATOM 177 C LEU A 12 20.917 -30.685 9.897 1.00 0.00 C ATOM 178 O LEU A 12 19.963 -30.003 9.579 1.00 0.00 O ATOM 179 CB LEU A 12 23.271 -30.329 9.058 1.00 0.00 C ATOM 180 CG LEU A 12 24.308 -29.189 8.953 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.668 -27.921 8.349 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.877 -28.870 10.348 1.00 0.00 C ATOM 0 HA LEU A 12 22.161 -28.973 10.300 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.780 -31.277 9.233 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.732 -30.426 8.115 1.00 0.00 H new ATOM 0 HG LEU A 12 25.115 -29.516 8.297 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.416 -27.131 8.284 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.289 -28.144 7.352 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.846 -27.591 8.984 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.608 -28.065 10.268 1.00 0.00 H new ATOM 0 HD22 LEU A 12 24.068 -28.560 11.009 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.359 -29.758 10.756 1.00 0.00 H new ATOM 194 N ILE A 13 20.810 -31.981 10.015 1.00 0.00 N ATOM 195 CA ILE A 13 19.501 -32.635 9.754 1.00 0.00 C ATOM 196 C ILE A 13 18.475 -32.034 10.714 1.00 0.00 C ATOM 197 O ILE A 13 17.441 -31.549 10.307 1.00 0.00 O ATOM 198 CB ILE A 13 19.616 -34.144 9.991 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.506 -34.755 8.902 1.00 0.00 C ATOM 200 CG2 ILE A 13 18.223 -34.780 9.933 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.792 -36.225 9.225 1.00 0.00 C ATOM 0 H ILE A 13 21.569 -32.610 10.279 1.00 0.00 H new ATOM 0 HA ILE A 13 19.194 -32.471 8.721 1.00 0.00 H new ATOM 0 HB ILE A 13 20.054 -34.330 10.971 1.00 0.00 H new ATOM 0 HG12 ILE A 13 20.015 -34.676 7.932 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.442 -34.201 8.832 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.306 -35.854 10.102 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.590 -34.340 10.703 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.781 -34.600 8.953 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.425 -36.652 8.447 1.00 0.00 H new ATOM 0 HD12 ILE A 13 21.302 -36.294 10.186 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.853 -36.776 9.272 1.00 0.00 H new ATOM 213 N GLN A 14 18.764 -32.046 11.988 1.00 0.00 N ATOM 214 CA GLN A 14 17.818 -31.460 12.972 1.00 0.00 C ATOM 215 C GLN A 14 17.555 -30.002 12.583 1.00 0.00 C ATOM 216 O GLN A 14 16.427 -29.587 12.409 1.00 0.00 O ATOM 217 CB GLN A 14 18.445 -31.520 14.370 1.00 0.00 C ATOM 218 CG GLN A 14 18.276 -32.925 14.952 1.00 0.00 C ATOM 219 CD GLN A 14 16.824 -33.124 15.391 1.00 0.00 C ATOM 220 OE1 GLN A 14 16.337 -32.424 16.257 1.00 0.00 O ATOM 221 NE2 GLN A 14 16.106 -34.056 14.825 1.00 0.00 N ATOM 0 H GLN A 14 19.617 -32.438 12.387 1.00 0.00 H new ATOM 0 HA GLN A 14 16.880 -32.016 12.977 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.503 -31.263 14.316 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.972 -30.786 15.023 1.00 0.00 H new ATOM 0 HG2 GLN A 14 18.548 -33.674 14.208 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.946 -33.062 15.801 1.00 0.00 H new ATOM 0 HE21 GLN A 14 16.514 -34.644 14.098 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.137 -34.196 15.110 1.00 0.00 H new ATOM 230 N GLN A 15 18.597 -29.230 12.439 1.00 0.00 N ATOM 231 CA GLN A 15 18.424 -27.801 12.053 1.00 0.00 C ATOM 232 C GLN A 15 17.602 -27.725 10.763 1.00 0.00 C ATOM 233 O GLN A 15 16.546 -27.129 10.723 1.00 0.00 O ATOM 234 CB GLN A 15 19.800 -27.166 11.830 1.00 0.00 C ATOM 235 CG GLN A 15 20.467 -26.893 13.182 1.00 0.00 C ATOM 236 CD GLN A 15 19.728 -25.762 13.902 1.00 0.00 C ATOM 237 OE1 GLN A 15 18.844 -26.009 14.699 1.00 0.00 O ATOM 238 NE2 GLN A 15 20.054 -24.523 13.654 1.00 0.00 N ATOM 0 H GLN A 15 19.563 -29.528 12.572 1.00 0.00 H new ATOM 0 HA GLN A 15 17.904 -27.263 12.846 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.425 -27.830 11.232 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.696 -26.236 11.270 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.455 -27.795 13.793 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.512 -26.622 13.035 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.796 -24.315 12.985 1.00 0.00 H new ATOM 0 HE22 GLN A 15 19.567 -23.763 14.129 1.00 0.00 H new ATOM 247 N ALA A 16 18.066 -28.331 9.706 1.00 0.00 N ATOM 248 CA ALA A 16 17.288 -28.289 8.437 1.00 0.00 C ATOM 249 C ALA A 16 15.905 -28.894 8.685 1.00 0.00 C ATOM 250 O ALA A 16 14.891 -28.307 8.362 1.00 0.00 O ATOM 251 CB ALA A 16 18.016 -29.094 7.361 1.00 0.00 C ATOM 0 H ALA A 16 18.943 -28.850 9.665 1.00 0.00 H new ATOM 0 HA ALA A 16 17.185 -27.257 8.100 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.445 -29.062 6.433 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.005 -28.667 7.193 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.119 -30.129 7.688 1.00 0.00 H new ATOM 257 N THR A 17 15.857 -30.057 9.273 1.00 0.00 N ATOM 258 CA THR A 17 14.538 -30.691 9.558 1.00 0.00 C ATOM 259 C THR A 17 13.676 -29.691 10.324 1.00 0.00 C ATOM 260 O THR A 17 12.600 -29.326 9.898 1.00 0.00 O ATOM 261 CB THR A 17 14.737 -31.947 10.411 1.00 0.00 C ATOM 262 OG1 THR A 17 15.423 -32.931 9.652 1.00 0.00 O ATOM 263 CG2 THR A 17 13.376 -32.490 10.851 1.00 0.00 C ATOM 0 H THR A 17 16.672 -30.595 9.568 1.00 0.00 H new ATOM 0 HA THR A 17 14.053 -30.971 8.623 1.00 0.00 H new ATOM 0 HB THR A 17 15.326 -31.697 11.294 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.383 -32.733 9.651 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.520 -33.384 11.458 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.855 -31.733 11.437 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.783 -32.740 9.972 1.00 0.00 H new ATOM 271 N SER A 18 14.141 -29.249 11.461 1.00 0.00 N ATOM 272 CA SER A 18 13.354 -28.274 12.265 1.00 0.00 C ATOM 273 C SER A 18 12.817 -27.169 11.345 1.00 0.00 C ATOM 274 O SER A 18 11.663 -27.176 10.970 1.00 0.00 O ATOM 275 CB SER A 18 14.251 -27.670 13.350 1.00 0.00 C ATOM 276 OG SER A 18 15.544 -27.430 12.816 1.00 0.00 O ATOM 0 H SER A 18 15.035 -29.523 11.868 1.00 0.00 H new ATOM 0 HA SER A 18 12.513 -28.779 12.739 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.819 -26.739 13.717 1.00 0.00 H new ATOM 0 HB3 SER A 18 14.317 -28.348 14.201 1.00 0.00 H new ATOM 0 HG SER A 18 16.099 -28.230 12.930 1.00 0.00 H new ATOM 282 N ILE A 19 13.642 -26.220 10.980 1.00 0.00 N ATOM 283 CA ILE A 19 13.206 -25.101 10.093 1.00 0.00 C ATOM 284 C ILE A 19 12.203 -25.574 9.020 1.00 0.00 C ATOM 285 O ILE A 19 11.174 -24.960 8.825 1.00 0.00 O ATOM 286 CB ILE A 19 14.490 -24.515 9.442 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.118 -23.464 10.371 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.193 -23.848 8.093 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.612 -24.122 11.661 1.00 0.00 C ATOM 0 H ILE A 19 14.620 -26.174 11.266 1.00 0.00 H new ATOM 0 HA ILE A 19 12.683 -24.342 10.674 1.00 0.00 H new ATOM 0 HB ILE A 19 15.175 -25.347 9.281 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.948 -22.971 9.865 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.385 -22.692 10.606 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.117 -23.452 7.672 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.769 -24.583 7.409 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.482 -23.035 8.238 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.054 -23.365 12.309 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.773 -24.593 12.173 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.361 -24.877 11.421 1.00 0.00 H new ATOM 301 N GLU A 20 12.493 -26.628 8.309 1.00 0.00 N ATOM 302 CA GLU A 20 11.547 -27.082 7.242 1.00 0.00 C ATOM 303 C GLU A 20 10.103 -27.094 7.767 1.00 0.00 C ATOM 304 O GLU A 20 9.230 -26.470 7.202 1.00 0.00 O ATOM 305 CB GLU A 20 11.931 -28.492 6.766 1.00 0.00 C ATOM 306 CG GLU A 20 13.106 -28.407 5.787 1.00 0.00 C ATOM 307 CD GLU A 20 13.539 -29.818 5.387 1.00 0.00 C ATOM 308 OE1 GLU A 20 13.667 -30.650 6.270 1.00 0.00 O ATOM 309 OE2 GLU A 20 13.734 -30.044 4.204 1.00 0.00 O ATOM 0 H GLU A 20 13.336 -27.193 8.416 1.00 0.00 H new ATOM 0 HA GLU A 20 11.612 -26.385 6.407 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.201 -29.113 7.620 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.077 -28.968 6.283 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.816 -27.840 4.903 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.939 -27.876 6.247 1.00 0.00 H new ATOM 316 N ARG A 21 9.839 -27.811 8.824 1.00 0.00 N ATOM 317 CA ARG A 21 8.447 -27.873 9.354 1.00 0.00 C ATOM 318 C ARG A 21 8.163 -26.676 10.267 1.00 0.00 C ATOM 319 O ARG A 21 7.023 -26.331 10.508 1.00 0.00 O ATOM 320 CB ARG A 21 8.255 -29.169 10.150 1.00 0.00 C ATOM 321 CG ARG A 21 8.866 -30.358 9.396 1.00 0.00 C ATOM 322 CD ARG A 21 8.131 -30.575 8.070 1.00 0.00 C ATOM 323 NE ARG A 21 6.659 -30.619 8.311 1.00 0.00 N ATOM 324 CZ ARG A 21 5.847 -30.931 7.338 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.152 -30.622 6.108 1.00 0.00 N ATOM 326 NH2 ARG A 21 4.729 -31.551 7.596 1.00 0.00 N ATOM 0 H ARG A 21 10.526 -28.357 9.344 1.00 0.00 H new ATOM 0 HA ARG A 21 7.756 -27.848 8.511 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.722 -29.073 11.130 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.193 -29.345 10.319 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.924 -30.175 9.208 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.802 -31.258 10.008 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.371 -29.771 7.374 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.461 -31.505 7.608 1.00 0.00 H new ATOM 0 HE ARG A 21 6.287 -30.405 9.236 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.026 -30.136 5.906 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.517 -30.866 5.348 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.490 -31.792 8.558 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.094 -31.795 6.836 1.00 0.00 H new ATOM 340 N LEU A 22 9.180 -26.050 10.792 1.00 0.00 N ATOM 341 CA LEU A 22 8.955 -24.888 11.703 1.00 0.00 C ATOM 342 C LEU A 22 8.799 -23.588 10.895 1.00 0.00 C ATOM 343 O LEU A 22 8.077 -22.700 11.287 1.00 0.00 O ATOM 344 CB LEU A 22 10.154 -24.773 12.669 1.00 0.00 C ATOM 345 CG LEU A 22 9.916 -25.634 13.926 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.698 -27.095 13.525 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.135 -25.538 14.866 1.00 0.00 C ATOM 0 H LEU A 22 10.158 -26.291 10.631 1.00 0.00 H new ATOM 0 HA LEU A 22 8.037 -25.045 12.269 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.066 -25.096 12.167 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.299 -23.732 12.956 1.00 0.00 H new ATOM 0 HG LEU A 22 9.030 -25.265 14.443 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.531 -27.696 14.419 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.829 -27.167 12.871 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.579 -27.463 12.999 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.960 -26.148 15.752 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.024 -25.897 14.347 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.284 -24.500 15.164 1.00 0.00 H new ATOM 359 N CYS A 23 9.487 -23.456 9.788 1.00 0.00 N ATOM 360 CA CYS A 23 9.393 -22.193 8.987 1.00 0.00 C ATOM 361 C CYS A 23 8.362 -22.308 7.856 1.00 0.00 C ATOM 362 O CYS A 23 7.913 -21.311 7.328 1.00 0.00 O ATOM 363 CB CYS A 23 10.758 -21.893 8.378 1.00 0.00 C ATOM 364 SG CYS A 23 11.874 -21.287 9.667 1.00 0.00 S ATOM 0 H CYS A 23 10.110 -24.167 9.403 1.00 0.00 H new ATOM 0 HA CYS A 23 9.075 -21.393 9.655 1.00 0.00 H new ATOM 0 HB2 CYS A 23 11.169 -22.792 7.920 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.660 -21.149 7.588 1.00 0.00 H new ATOM 0 HG CYS A 23 13.039 -21.033 9.148 1.00 0.00 H new