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 F(o=-1!,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.677 X(o=-0.68,f=-0.34) USER MOD Single : A 17 THR OG1 : rot 65:sc= 1.1 USER MOD Single : A 18 SER OG : rot 26:sc= -0.31 USER MOD Single : A 23 CYS SG : rot -170:sc= -1.36 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.526 -31.211 11.908 1.00 0.00 N ATOM 176 CA LEU A 12 22.104 -30.400 10.734 1.00 0.00 C ATOM 177 C LEU A 12 20.753 -30.930 10.241 1.00 0.00 C ATOM 178 O LEU A 12 19.830 -30.175 10.006 1.00 0.00 O ATOM 179 CB LEU A 12 23.163 -30.496 9.610 1.00 0.00 C ATOM 180 CG LEU A 12 24.223 -29.375 9.725 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.683 -28.073 9.112 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.621 -29.139 11.195 1.00 0.00 C ATOM 0 HA LEU A 12 22.009 -29.352 11.019 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.655 -31.468 9.655 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.670 -30.433 8.640 1.00 0.00 H new ATOM 0 HG LEU A 12 25.111 -29.689 9.177 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.437 -27.290 9.198 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.448 -28.236 8.060 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.781 -27.768 9.642 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.367 -28.346 11.247 1.00 0.00 H new ATOM 0 HD22 LEU A 12 23.741 -28.847 11.768 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.037 -30.057 11.611 1.00 0.00 H new ATOM 194 N ILE A 13 20.625 -32.221 10.100 1.00 0.00 N ATOM 195 CA ILE A 13 19.326 -32.784 9.642 1.00 0.00 C ATOM 196 C ILE A 13 18.226 -32.253 10.559 1.00 0.00 C ATOM 197 O ILE A 13 17.223 -31.733 10.110 1.00 0.00 O ATOM 198 CB ILE A 13 19.369 -34.313 9.711 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.359 -34.841 8.669 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.976 -34.877 9.423 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.597 -36.334 8.896 1.00 0.00 C ATOM 0 H ILE A 13 21.359 -32.905 10.281 1.00 0.00 H new ATOM 0 HA ILE A 13 19.130 -32.489 8.611 1.00 0.00 H new ATOM 0 HB ILE A 13 19.687 -34.624 10.706 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.969 -34.673 7.665 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.301 -34.298 8.740 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.007 -35.965 9.472 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.271 -34.500 10.164 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.657 -34.568 8.428 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.302 -36.707 8.153 1.00 0.00 H new ATOM 0 HD12 ILE A 13 21.006 -36.490 9.894 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.653 -36.871 8.803 1.00 0.00 H new ATOM 213 N GLN A 14 18.416 -32.371 11.844 1.00 0.00 N ATOM 214 CA GLN A 14 17.397 -31.865 12.799 1.00 0.00 C ATOM 215 C GLN A 14 17.186 -30.368 12.559 1.00 0.00 C ATOM 216 O GLN A 14 16.071 -29.899 12.438 1.00 0.00 O ATOM 217 CB GLN A 14 17.891 -32.098 14.228 1.00 0.00 C ATOM 218 CG GLN A 14 17.714 -33.572 14.598 1.00 0.00 C ATOM 219 CD GLN A 14 18.332 -33.834 15.972 1.00 0.00 C ATOM 220 OE1 GLN A 14 18.719 -32.823 16.702 1.00 0.00 O flip ATOM 221 NE2 GLN A 14 18.464 -34.968 16.386 1.00 0.00 N flip ATOM 0 H GLN A 14 19.237 -32.798 12.273 1.00 0.00 H new ATOM 0 HA GLN A 14 16.453 -32.391 12.653 1.00 0.00 H new ATOM 0 HB2 GLN A 14 18.940 -31.815 14.312 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.335 -31.469 14.923 1.00 0.00 H new ATOM 0 HG2 GLN A 14 16.655 -33.830 14.609 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.188 -34.205 13.848 1.00 0.00 H new ATOM 0 HE21 GLN A 14 18.162 -35.758 15.816 1.00 0.00 H new ATOM 0 HE22 GLN A 14 18.877 -35.131 17.304 1.00 0.00 H new ATOM 230 N GLN A 15 18.251 -29.614 12.480 1.00 0.00 N ATOM 231 CA GLN A 15 18.111 -28.150 12.236 1.00 0.00 C ATOM 232 C GLN A 15 17.438 -27.934 10.879 1.00 0.00 C ATOM 233 O GLN A 15 16.383 -27.342 10.786 1.00 0.00 O ATOM 234 CB GLN A 15 19.497 -27.500 12.230 1.00 0.00 C ATOM 235 CG GLN A 15 20.017 -27.392 13.666 1.00 0.00 C ATOM 236 CD GLN A 15 19.224 -26.321 14.417 1.00 0.00 C ATOM 237 OE1 GLN A 15 19.535 -25.150 14.337 1.00 0.00 O ATOM 238 NE2 GLN A 15 18.206 -26.677 15.151 1.00 0.00 N ATOM 0 H GLN A 15 19.210 -29.949 12.574 1.00 0.00 H new ATOM 0 HA GLN A 15 17.506 -27.700 13.023 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.185 -28.092 11.626 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.444 -26.511 11.776 1.00 0.00 H new ATOM 0 HG2 GLN A 15 19.921 -28.353 14.172 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.077 -27.139 13.662 1.00 0.00 H new ATOM 0 HE21 GLN A 15 17.945 -27.661 15.218 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.671 -25.972 15.658 1.00 0.00 H new ATOM 247 N ALA A 16 18.034 -28.415 9.825 1.00 0.00 N ATOM 248 CA ALA A 16 17.410 -28.240 8.486 1.00 0.00 C ATOM 249 C ALA A 16 15.982 -28.784 8.538 1.00 0.00 C ATOM 250 O ALA A 16 15.070 -28.219 7.967 1.00 0.00 O ATOM 251 CB ALA A 16 18.216 -29.006 7.436 1.00 0.00 C ATOM 0 H ALA A 16 18.921 -28.919 9.832 1.00 0.00 H new ATOM 0 HA ALA A 16 17.396 -27.184 8.218 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.755 -28.875 6.457 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.237 -28.624 7.411 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.231 -30.066 7.691 1.00 0.00 H new ATOM 257 N THR A 17 15.780 -29.874 9.229 1.00 0.00 N ATOM 258 CA THR A 17 14.410 -30.449 9.330 1.00 0.00 C ATOM 259 C THR A 17 13.497 -29.433 10.014 1.00 0.00 C ATOM 260 O THR A 17 12.485 -29.035 9.474 1.00 0.00 O ATOM 261 CB THR A 17 14.453 -31.738 10.156 1.00 0.00 C ATOM 262 OG1 THR A 17 15.165 -32.736 9.437 1.00 0.00 O ATOM 263 CG2 THR A 17 13.027 -32.224 10.432 1.00 0.00 C ATOM 0 H THR A 17 16.505 -30.390 9.727 1.00 0.00 H new ATOM 0 HA THR A 17 14.030 -30.676 8.334 1.00 0.00 H new ATOM 0 HB THR A 17 14.955 -31.543 11.104 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.101 -32.463 9.338 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.063 -33.141 11.020 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.483 -31.459 10.986 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.519 -32.418 9.487 1.00 0.00 H new ATOM 271 N SER A 18 13.844 -29.016 11.207 1.00 0.00 N ATOM 272 CA SER A 18 12.994 -28.026 11.934 1.00 0.00 C ATOM 273 C SER A 18 12.561 -26.918 10.963 1.00 0.00 C ATOM 274 O SER A 18 11.432 -26.893 10.515 1.00 0.00 O ATOM 275 CB SER A 18 13.788 -27.428 13.109 1.00 0.00 C ATOM 276 OG SER A 18 15.171 -27.417 12.785 1.00 0.00 O ATOM 0 H SER A 18 14.679 -29.319 11.708 1.00 0.00 H new ATOM 0 HA SER A 18 12.106 -28.521 12.327 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.444 -26.415 13.317 1.00 0.00 H new ATOM 0 HB3 SER A 18 13.619 -28.014 14.012 1.00 0.00 H new ATOM 0 HG SER A 18 15.279 -27.381 11.812 1.00 0.00 H new ATOM 282 N ILE A 19 13.441 -25.996 10.657 1.00 0.00 N ATOM 283 CA ILE A 19 13.108 -24.859 9.738 1.00 0.00 C ATOM 284 C ILE A 19 12.089 -25.278 8.664 1.00 0.00 C ATOM 285 O ILE A 19 11.075 -24.634 8.491 1.00 0.00 O ATOM 286 CB ILE A 19 14.437 -24.405 9.076 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.167 -23.409 9.991 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.191 -23.736 7.716 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.592 -24.106 11.286 1.00 0.00 C ATOM 0 H ILE A 19 14.397 -25.983 11.013 1.00 0.00 H new ATOM 0 HA ILE A 19 12.650 -24.046 10.301 1.00 0.00 H new ATOM 0 HB ILE A 19 15.046 -25.296 8.923 1.00 0.00 H new ATOM 0 HG12 ILE A 19 16.042 -23.007 9.480 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.515 -22.566 10.219 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.144 -23.431 7.283 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.697 -24.441 7.048 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.557 -22.860 7.851 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.109 -23.394 11.930 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.710 -24.487 11.801 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.260 -24.934 11.051 1.00 0.00 H new ATOM 301 N GLU A 20 12.343 -26.328 7.938 1.00 0.00 N ATOM 302 CA GLU A 20 11.376 -26.740 6.878 1.00 0.00 C ATOM 303 C GLU A 20 9.943 -26.720 7.429 1.00 0.00 C ATOM 304 O GLU A 20 9.086 -26.024 6.922 1.00 0.00 O ATOM 305 CB GLU A 20 11.714 -28.150 6.389 1.00 0.00 C ATOM 306 CG GLU A 20 13.013 -28.112 5.582 1.00 0.00 C ATOM 307 CD GLU A 20 12.751 -27.463 4.222 1.00 0.00 C ATOM 308 OE1 GLU A 20 12.368 -28.176 3.309 1.00 0.00 O ATOM 309 OE2 GLU A 20 12.939 -26.262 4.116 1.00 0.00 O ATOM 0 H GLU A 20 13.171 -26.917 8.029 1.00 0.00 H new ATOM 0 HA GLU A 20 11.448 -26.039 6.047 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.820 -28.825 7.238 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.902 -28.537 5.773 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.774 -27.550 6.124 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.399 -29.122 5.446 1.00 0.00 H new ATOM 316 N ARG A 21 9.668 -27.490 8.445 1.00 0.00 N ATOM 317 CA ARG A 21 8.287 -27.529 9.006 1.00 0.00 C ATOM 318 C ARG A 21 8.049 -26.363 9.974 1.00 0.00 C ATOM 319 O ARG A 21 6.922 -26.025 10.275 1.00 0.00 O ATOM 320 CB ARG A 21 8.092 -28.850 9.761 1.00 0.00 C ATOM 321 CG ARG A 21 8.291 -30.046 8.809 1.00 0.00 C ATOM 322 CD ARG A 21 6.970 -30.395 8.113 1.00 0.00 C ATOM 323 NE ARG A 21 6.036 -31.008 9.106 1.00 0.00 N ATOM 324 CZ ARG A 21 5.229 -31.974 8.748 1.00 0.00 C ATOM 325 NH1 ARG A 21 5.394 -33.174 9.235 1.00 0.00 N ATOM 326 NH2 ARG A 21 4.261 -31.739 7.906 1.00 0.00 N ATOM 0 H ARG A 21 10.342 -28.096 8.913 1.00 0.00 H new ATOM 0 HA ARG A 21 7.577 -27.446 8.183 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.800 -28.912 10.587 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.093 -28.884 10.195 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.050 -29.805 8.065 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.655 -30.908 9.368 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.524 -29.498 7.683 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.151 -31.087 7.291 1.00 0.00 H new ATOM 0 HE ARG A 21 6.028 -30.671 10.069 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.151 -33.358 9.894 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.766 -33.928 8.957 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.132 -30.801 7.526 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.633 -32.493 7.628 1.00 0.00 H new ATOM 340 N LEU A 22 9.088 -25.732 10.460 1.00 0.00 N ATOM 341 CA LEU A 22 8.899 -24.580 11.398 1.00 0.00 C ATOM 342 C LEU A 22 8.761 -23.267 10.610 1.00 0.00 C ATOM 343 O LEU A 22 7.943 -22.426 10.924 1.00 0.00 O ATOM 344 CB LEU A 22 10.111 -24.493 12.352 1.00 0.00 C ATOM 345 CG LEU A 22 9.848 -25.316 13.626 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.558 -26.768 13.242 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.071 -25.253 14.578 1.00 0.00 C ATOM 0 H LEU A 22 10.059 -25.963 10.249 1.00 0.00 H new ATOM 0 HA LEU A 22 7.988 -24.736 11.976 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.005 -24.863 11.850 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.301 -23.453 12.616 1.00 0.00 H new ATOM 0 HG LEU A 22 8.987 -24.897 14.146 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.372 -27.352 14.143 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.680 -26.805 12.597 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.416 -27.182 12.712 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.866 -25.841 15.473 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.948 -25.657 14.071 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.260 -24.217 14.860 1.00 0.00 H new ATOM 359 N CYS A 23 9.585 -23.076 9.617 1.00 0.00 N ATOM 360 CA CYS A 23 9.545 -21.806 8.840 1.00 0.00 C ATOM 361 C CYS A 23 8.446 -21.831 7.776 1.00 0.00 C ATOM 362 O CYS A 23 8.067 -20.800 7.258 1.00 0.00 O ATOM 363 CB CYS A 23 10.896 -21.593 8.166 1.00 0.00 C ATOM 364 SG CYS A 23 12.160 -21.270 9.426 1.00 0.00 S ATOM 0 H CYS A 23 10.288 -23.748 9.309 1.00 0.00 H new ATOM 0 HA CYS A 23 9.327 -20.990 9.529 1.00 0.00 H new ATOM 0 HB2 CYS A 23 11.166 -22.474 7.583 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.839 -20.756 7.471 1.00 0.00 H new ATOM 0 HG CYS A 23 13.259 -20.884 8.849 1.00 0.00 H new