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 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.241 X(o=-0.24,f=-0.61) USER MOD Single : A 17 THR OG1 : rot 63:sc= 1.13 USER MOD Single : A 18 SER OG : rot -64:sc= -1.28! USER MOD Single : A 23 CYS SG : rot -179:sc= -1.05 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.624 -31.171 11.474 1.00 0.00 N ATOM 176 CA LEU A 12 22.053 -30.519 10.264 1.00 0.00 C ATOM 177 C LEU A 12 20.672 -31.119 9.981 1.00 0.00 C ATOM 178 O LEU A 12 19.716 -30.410 9.738 1.00 0.00 O ATOM 179 CB LEU A 12 22.996 -30.751 9.065 1.00 0.00 C ATOM 180 CG LEU A 12 24.036 -29.613 8.951 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.389 -28.339 8.377 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.644 -29.306 10.332 1.00 0.00 C ATOM 0 HA LEU A 12 21.951 -29.446 10.427 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.508 -31.706 9.180 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.414 -30.810 8.146 1.00 0.00 H new ATOM 0 HG LEU A 12 24.825 -29.942 8.275 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.139 -27.551 8.305 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.988 -28.550 7.386 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.582 -28.013 9.033 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.375 -28.503 10.237 1.00 0.00 H new ATOM 0 HD22 LEU A 12 23.854 -28.999 11.017 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.134 -30.199 10.720 1.00 0.00 H new ATOM 194 N ILE A 13 20.558 -32.417 10.022 1.00 0.00 N ATOM 195 CA ILE A 13 19.236 -33.050 9.767 1.00 0.00 C ATOM 196 C ILE A 13 18.218 -32.449 10.733 1.00 0.00 C ATOM 197 O ILE A 13 17.172 -31.977 10.339 1.00 0.00 O ATOM 198 CB ILE A 13 19.335 -34.561 9.997 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.272 -35.170 8.949 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.944 -35.189 9.870 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.540 -36.641 9.284 1.00 0.00 C ATOM 0 H ILE A 13 21.321 -33.064 10.220 1.00 0.00 H new ATOM 0 HA ILE A 13 18.927 -32.869 8.737 1.00 0.00 H new ATOM 0 HB ILE A 13 19.728 -34.756 10.995 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.826 -35.089 7.958 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.211 -34.617 8.922 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.014 -36.264 10.034 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.278 -34.751 10.614 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.549 -34.999 8.872 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.207 -37.069 8.535 1.00 0.00 H new ATOM 0 HD12 ILE A 13 21.005 -36.711 10.267 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.599 -37.191 9.288 1.00 0.00 H new ATOM 213 N GLN A 14 18.527 -32.457 11.999 1.00 0.00 N ATOM 214 CA GLN A 14 17.591 -31.884 13.000 1.00 0.00 C ATOM 215 C GLN A 14 17.356 -30.405 12.681 1.00 0.00 C ATOM 216 O GLN A 14 16.237 -29.929 12.674 1.00 0.00 O ATOM 217 CB GLN A 14 18.210 -32.017 14.394 1.00 0.00 C ATOM 218 CG GLN A 14 18.079 -33.462 14.880 1.00 0.00 C ATOM 219 CD GLN A 14 18.801 -33.615 16.220 1.00 0.00 C ATOM 220 OE1 GLN A 14 19.930 -34.061 16.268 1.00 0.00 O ATOM 221 NE2 GLN A 14 18.192 -33.262 17.318 1.00 0.00 N ATOM 0 H GLN A 14 19.392 -32.838 12.383 1.00 0.00 H new ATOM 0 HA GLN A 14 16.640 -32.416 12.970 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.260 -31.726 14.365 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.711 -31.342 15.090 1.00 0.00 H new ATOM 0 HG2 GLN A 14 17.027 -33.727 14.989 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.505 -34.145 14.145 1.00 0.00 H new ATOM 0 HE21 GLN A 14 17.244 -32.888 17.278 1.00 0.00 H new ATOM 0 HE22 GLN A 14 18.664 -33.360 18.217 1.00 0.00 H new ATOM 230 N GLN A 15 18.405 -29.675 12.416 1.00 0.00 N ATOM 231 CA GLN A 15 18.249 -28.228 12.095 1.00 0.00 C ATOM 232 C GLN A 15 17.465 -28.080 10.790 1.00 0.00 C ATOM 233 O GLN A 15 16.394 -27.506 10.763 1.00 0.00 O ATOM 234 CB GLN A 15 19.631 -27.590 11.943 1.00 0.00 C ATOM 235 CG GLN A 15 20.269 -27.423 13.324 1.00 0.00 C ATOM 236 CD GLN A 15 19.579 -26.280 14.070 1.00 0.00 C ATOM 237 OE1 GLN A 15 18.647 -26.502 14.817 1.00 0.00 O ATOM 238 NE2 GLN A 15 20.000 -25.058 13.897 1.00 0.00 N ATOM 0 H GLN A 15 19.365 -30.019 12.408 1.00 0.00 H new ATOM 0 HA GLN A 15 17.708 -27.729 12.899 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.264 -28.213 11.311 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.544 -26.621 11.451 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.179 -28.349 13.892 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.334 -27.214 13.222 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.783 -24.872 13.270 1.00 0.00 H new ATOM 0 HE22 GLN A 15 19.547 -24.288 14.389 1.00 0.00 H new ATOM 247 N ALA A 16 17.976 -28.602 9.708 1.00 0.00 N ATOM 248 CA ALA A 16 17.236 -28.491 8.421 1.00 0.00 C ATOM 249 C ALA A 16 15.822 -29.034 8.623 1.00 0.00 C ATOM 250 O ALA A 16 14.863 -28.516 8.089 1.00 0.00 O ATOM 251 CB ALA A 16 17.953 -29.301 7.340 1.00 0.00 C ATOM 0 H ALA A 16 18.867 -29.097 9.660 1.00 0.00 H new ATOM 0 HA ALA A 16 17.192 -27.448 8.106 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.407 -29.217 6.400 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.964 -28.917 7.208 1.00 0.00 H new ATOM 0 HB3 ALA A 16 17.999 -30.348 7.640 1.00 0.00 H new ATOM 257 N THR A 17 15.685 -30.060 9.419 1.00 0.00 N ATOM 258 CA THR A 17 14.331 -30.615 9.683 1.00 0.00 C ATOM 259 C THR A 17 13.525 -29.540 10.408 1.00 0.00 C ATOM 260 O THR A 17 12.447 -29.162 9.994 1.00 0.00 O ATOM 261 CB THR A 17 14.447 -31.861 10.572 1.00 0.00 C ATOM 262 OG1 THR A 17 14.985 -32.934 9.813 1.00 0.00 O ATOM 263 CG2 THR A 17 13.065 -32.255 11.104 1.00 0.00 C ATOM 0 H THR A 17 16.451 -30.535 9.896 1.00 0.00 H new ATOM 0 HA THR A 17 13.843 -30.898 8.750 1.00 0.00 H new ATOM 0 HB THR A 17 15.104 -31.640 11.413 1.00 0.00 H new ATOM 0 HG1 THR A 17 15.890 -32.703 9.516 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.156 -33.140 11.734 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.653 -31.433 11.690 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.401 -32.472 10.267 1.00 0.00 H new ATOM 271 N SER A 18 14.057 -29.041 11.491 1.00 0.00 N ATOM 272 CA SER A 18 13.352 -27.983 12.261 1.00 0.00 C ATOM 273 C SER A 18 12.824 -26.918 11.288 1.00 0.00 C ATOM 274 O SER A 18 11.661 -26.919 10.939 1.00 0.00 O ATOM 275 CB SER A 18 14.334 -27.359 13.259 1.00 0.00 C ATOM 276 OG SER A 18 15.244 -26.516 12.572 1.00 0.00 O ATOM 0 H SER A 18 14.958 -29.325 11.876 1.00 0.00 H new ATOM 0 HA SER A 18 12.510 -28.407 12.807 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.789 -26.787 14.010 1.00 0.00 H new ATOM 0 HB3 SER A 18 14.877 -28.142 13.787 1.00 0.00 H new ATOM 0 HG SER A 18 15.782 -27.052 11.952 1.00 0.00 H new ATOM 282 N ILE A 19 13.664 -26.012 10.855 1.00 0.00 N ATOM 283 CA ILE A 19 13.247 -24.930 9.911 1.00 0.00 C ATOM 284 C ILE A 19 12.190 -25.424 8.908 1.00 0.00 C ATOM 285 O ILE A 19 11.154 -24.810 8.740 1.00 0.00 O ATOM 286 CB ILE A 19 14.529 -24.461 9.173 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.270 -23.421 10.029 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.206 -23.835 7.811 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.730 -24.055 11.345 1.00 0.00 C ATOM 0 H ILE A 19 14.647 -25.977 11.124 1.00 0.00 H new ATOM 0 HA ILE A 19 12.785 -24.109 10.459 1.00 0.00 H new ATOM 0 HB ILE A 19 15.152 -25.340 9.011 1.00 0.00 H new ATOM 0 HG12 ILE A 19 16.130 -23.035 9.482 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.615 -22.574 10.234 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.130 -23.520 7.327 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.700 -24.569 7.184 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.558 -22.970 7.953 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.254 -23.310 11.944 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.863 -24.419 11.896 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.401 -24.887 11.133 1.00 0.00 H new ATOM 301 N GLU A 20 12.445 -26.501 8.227 1.00 0.00 N ATOM 302 CA GLU A 20 11.456 -26.993 7.225 1.00 0.00 C ATOM 303 C GLU A 20 10.045 -27.008 7.827 1.00 0.00 C ATOM 304 O GLU A 20 9.141 -26.380 7.319 1.00 0.00 O ATOM 305 CB GLU A 20 11.844 -28.406 6.775 1.00 0.00 C ATOM 306 CG GLU A 20 12.997 -28.327 5.770 1.00 0.00 C ATOM 307 CD GLU A 20 13.550 -29.730 5.515 1.00 0.00 C ATOM 308 OE1 GLU A 20 12.779 -30.586 5.115 1.00 0.00 O ATOM 309 OE2 GLU A 20 14.736 -29.925 5.723 1.00 0.00 O ATOM 0 H GLU A 20 13.291 -27.063 8.317 1.00 0.00 H new ATOM 0 HA GLU A 20 11.460 -26.322 6.366 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.140 -29.005 7.637 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.986 -28.902 6.321 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.649 -27.887 4.836 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.784 -27.679 6.154 1.00 0.00 H new ATOM 316 N ARG A 21 9.835 -27.738 8.884 1.00 0.00 N ATOM 317 CA ARG A 21 8.473 -27.804 9.483 1.00 0.00 C ATOM 318 C ARG A 21 8.159 -26.524 10.273 1.00 0.00 C ATOM 319 O ARG A 21 7.011 -26.200 10.507 1.00 0.00 O ATOM 320 CB ARG A 21 8.402 -29.008 10.432 1.00 0.00 C ATOM 321 CG ARG A 21 8.478 -30.326 9.630 1.00 0.00 C ATOM 322 CD ARG A 21 7.069 -30.786 9.225 1.00 0.00 C ATOM 323 NE ARG A 21 6.451 -31.529 10.361 1.00 0.00 N ATOM 324 CZ ARG A 21 5.155 -31.656 10.433 1.00 0.00 C ATOM 325 NH1 ARG A 21 4.502 -32.248 9.470 1.00 0.00 N ATOM 326 NH2 ARG A 21 4.511 -31.194 11.469 1.00 0.00 N ATOM 0 H ARG A 21 10.547 -28.292 9.360 1.00 0.00 H new ATOM 0 HA ARG A 21 7.743 -27.906 8.680 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.221 -28.963 11.150 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.475 -28.975 11.004 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.091 -30.183 8.740 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.961 -31.097 10.230 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.454 -29.926 8.960 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.121 -31.424 8.343 1.00 0.00 H new ATOM 0 HE ARG A 21 7.043 -31.939 11.083 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.005 -32.612 8.661 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.488 -32.347 9.527 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.021 -30.733 12.223 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.497 -31.293 11.525 1.00 0.00 H new ATOM 340 N LEU A 22 9.161 -25.803 10.698 1.00 0.00 N ATOM 341 CA LEU A 22 8.918 -24.554 11.488 1.00 0.00 C ATOM 342 C LEU A 22 8.727 -23.330 10.570 1.00 0.00 C ATOM 343 O LEU A 22 7.785 -22.578 10.712 1.00 0.00 O ATOM 344 CB LEU A 22 10.134 -24.318 12.412 1.00 0.00 C ATOM 345 CG LEU A 22 9.928 -25.010 13.769 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.674 -26.505 13.562 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.180 -24.829 14.646 1.00 0.00 C ATOM 0 H LEU A 22 10.143 -26.024 10.533 1.00 0.00 H new ATOM 0 HA LEU A 22 8.004 -24.679 12.069 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.038 -24.700 11.937 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.281 -23.248 12.562 1.00 0.00 H new ATOM 0 HG LEU A 22 9.067 -24.559 14.263 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.529 -26.987 14.529 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.781 -26.641 12.951 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.530 -26.953 13.058 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.026 -25.322 15.606 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.042 -25.270 14.145 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.360 -23.766 14.809 1.00 0.00 H new ATOM 359 N CYS A 23 9.645 -23.106 9.673 1.00 0.00 N ATOM 360 CA CYS A 23 9.566 -21.902 8.793 1.00 0.00 C ATOM 361 C CYS A 23 8.473 -22.023 7.729 1.00 0.00 C ATOM 362 O CYS A 23 8.033 -21.029 7.187 1.00 0.00 O ATOM 363 CB CYS A 23 10.911 -21.701 8.109 1.00 0.00 C ATOM 364 SG CYS A 23 12.158 -21.209 9.332 1.00 0.00 S ATOM 0 H CYS A 23 10.452 -23.707 9.509 1.00 0.00 H new ATOM 0 HA CYS A 23 9.314 -21.048 9.422 1.00 0.00 H new ATOM 0 HB2 CYS A 23 11.218 -22.622 7.614 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.825 -20.937 7.336 1.00 0.00 H new ATOM 0 HG CYS A 23 13.299 -21.021 8.737 1.00 0.00 H new