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= -0.371 K(o=-0.37,f=-2.7!) USER MOD Single : A 15 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.17) USER MOD Single : A 17 THR OG1 : rot 74:sc= 0.794 USER MOD Single : A 18 SER OG : rot -20:sc= 0.667 USER MOD Single : A 23 CYS SG : rot 180:sc= -0.447 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.502 -31.214 11.478 1.00 0.00 N ATOM 176 CA LEU A 12 21.932 -30.501 10.302 1.00 0.00 C ATOM 177 C LEU A 12 20.534 -31.057 10.016 1.00 0.00 C ATOM 178 O LEU A 12 19.601 -30.318 9.772 1.00 0.00 O ATOM 179 CB LEU A 12 22.851 -30.707 9.080 1.00 0.00 C ATOM 180 CG LEU A 12 23.930 -29.604 9.010 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.321 -28.273 8.529 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.574 -29.408 10.394 1.00 0.00 C ATOM 0 HA LEU A 12 21.860 -29.433 10.509 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.328 -31.685 9.140 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.256 -30.698 8.167 1.00 0.00 H new ATOM 0 HG LEU A 12 24.692 -29.917 8.296 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.099 -27.511 8.487 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.891 -28.407 7.536 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.541 -27.958 9.222 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.334 -28.628 10.335 1.00 0.00 H new ATOM 0 HD22 LEU A 12 23.809 -29.115 11.113 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.036 -30.341 10.716 1.00 0.00 H new ATOM 194 N ILE A 13 20.379 -32.350 10.057 1.00 0.00 N ATOM 195 CA ILE A 13 19.038 -32.939 9.801 1.00 0.00 C ATOM 196 C ILE A 13 18.050 -32.336 10.798 1.00 0.00 C ATOM 197 O ILE A 13 17.028 -31.797 10.425 1.00 0.00 O ATOM 198 CB ILE A 13 19.099 -34.458 9.983 1.00 0.00 C ATOM 199 CG1 ILE A 13 19.986 -35.059 8.887 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.686 -35.039 9.878 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.229 -36.544 9.170 1.00 0.00 C ATOM 0 H ILE A 13 21.120 -33.022 10.256 1.00 0.00 H new ATOM 0 HA ILE A 13 18.719 -32.722 8.782 1.00 0.00 H new ATOM 0 HB ILE A 13 19.515 -34.697 10.962 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.509 -34.938 7.914 1.00 0.00 H new ATOM 0 HG13 ILE A 13 20.937 -34.528 8.844 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.727 -36.121 10.007 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.055 -34.604 10.654 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.269 -34.806 8.898 1.00 0.00 H new ATOM 0 HD11 ILE A 13 20.860 -36.965 8.387 1.00 0.00 H new ATOM 0 HD12 ILE A 13 20.725 -36.654 10.134 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.275 -37.071 9.190 1.00 0.00 H new ATOM 213 N GLN A 14 18.355 -32.412 12.063 1.00 0.00 N ATOM 214 CA GLN A 14 17.444 -31.834 13.085 1.00 0.00 C ATOM 215 C GLN A 14 17.257 -30.341 12.801 1.00 0.00 C ATOM 216 O GLN A 14 16.151 -29.844 12.737 1.00 0.00 O ATOM 217 CB GLN A 14 18.063 -32.022 14.471 1.00 0.00 C ATOM 218 CG GLN A 14 17.895 -33.478 14.913 1.00 0.00 C ATOM 219 CD GLN A 14 16.432 -33.734 15.279 1.00 0.00 C ATOM 220 OE1 GLN A 14 15.621 -32.831 15.254 1.00 0.00 O ATOM 221 NE2 GLN A 14 16.058 -34.937 15.621 1.00 0.00 N ATOM 0 H GLN A 14 19.198 -32.851 12.432 1.00 0.00 H new ATOM 0 HA GLN A 14 16.476 -32.334 13.049 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.120 -31.758 14.447 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.584 -31.356 15.188 1.00 0.00 H new ATOM 0 HG2 GLN A 14 18.204 -34.150 14.112 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.537 -33.686 15.769 1.00 0.00 H new ATOM 0 HE21 GLN A 14 16.739 -35.696 15.642 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.085 -35.118 15.867 1.00 0.00 H new ATOM 230 N GLN A 15 18.335 -29.625 12.621 1.00 0.00 N ATOM 231 CA GLN A 15 18.228 -28.167 12.332 1.00 0.00 C ATOM 232 C GLN A 15 17.456 -27.968 11.027 1.00 0.00 C ATOM 233 O GLN A 15 16.407 -27.358 11.003 1.00 0.00 O ATOM 234 CB GLN A 15 19.633 -27.578 12.190 1.00 0.00 C ATOM 235 CG GLN A 15 20.281 -27.461 13.569 1.00 0.00 C ATOM 236 CD GLN A 15 19.659 -26.288 14.329 1.00 0.00 C ATOM 237 OE1 GLN A 15 19.039 -26.475 15.357 1.00 0.00 O ATOM 238 NE2 GLN A 15 19.798 -25.077 13.863 1.00 0.00 N ATOM 0 H GLN A 15 19.287 -29.989 12.662 1.00 0.00 H new ATOM 0 HA GLN A 15 17.703 -27.666 13.145 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.241 -28.212 11.544 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.581 -26.597 11.717 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.140 -28.386 14.128 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.356 -27.312 13.466 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.318 -24.919 13.000 1.00 0.00 H new ATOM 0 HE22 GLN A 15 19.386 -24.288 14.362 1.00 0.00 H new ATOM 247 N ALA A 16 17.959 -28.486 9.940 1.00 0.00 N ATOM 248 CA ALA A 16 17.237 -28.325 8.648 1.00 0.00 C ATOM 249 C ALA A 16 15.811 -28.850 8.811 1.00 0.00 C ATOM 250 O ALA A 16 14.869 -28.289 8.289 1.00 0.00 O ATOM 251 CB ALA A 16 17.955 -29.118 7.554 1.00 0.00 C ATOM 0 H ALA A 16 18.833 -29.010 9.891 1.00 0.00 H new ATOM 0 HA ALA A 16 17.214 -27.272 8.366 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.424 -28.998 6.610 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.975 -28.748 7.446 1.00 0.00 H new ATOM 0 HB3 ALA A 16 17.978 -30.173 7.826 1.00 0.00 H new ATOM 257 N THR A 17 15.641 -29.915 9.546 1.00 0.00 N ATOM 258 CA THR A 17 14.272 -30.461 9.752 1.00 0.00 C ATOM 259 C THR A 17 13.422 -29.396 10.444 1.00 0.00 C ATOM 260 O THR A 17 12.394 -28.985 9.943 1.00 0.00 O ATOM 261 CB THR A 17 14.342 -31.716 10.629 1.00 0.00 C ATOM 262 OG1 THR A 17 14.945 -32.770 9.893 1.00 0.00 O ATOM 263 CG2 THR A 17 12.932 -32.132 11.056 1.00 0.00 C ATOM 0 H THR A 17 16.389 -30.429 10.011 1.00 0.00 H new ATOM 0 HA THR A 17 13.829 -30.726 8.792 1.00 0.00 H new ATOM 0 HB THR A 17 14.936 -31.502 11.518 1.00 0.00 H new ATOM 0 HG1 THR A 17 15.907 -32.604 9.812 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.989 -33.025 11.679 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.470 -31.323 11.622 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.332 -32.345 10.171 1.00 0.00 H new ATOM 271 N SER A 18 13.841 -28.948 11.596 1.00 0.00 N ATOM 272 CA SER A 18 13.055 -27.911 12.322 1.00 0.00 C ATOM 273 C SER A 18 12.658 -26.794 11.350 1.00 0.00 C ATOM 274 O SER A 18 11.533 -26.732 10.897 1.00 0.00 O ATOM 275 CB SER A 18 13.897 -27.326 13.459 1.00 0.00 C ATOM 276 OG SER A 18 15.170 -26.947 12.955 1.00 0.00 O ATOM 0 H SER A 18 14.693 -29.255 12.065 1.00 0.00 H new ATOM 0 HA SER A 18 12.156 -28.366 12.738 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.393 -26.462 13.892 1.00 0.00 H new ATOM 0 HB3 SER A 18 14.013 -28.061 14.256 1.00 0.00 H new ATOM 0 HG SER A 18 15.339 -27.413 12.109 1.00 0.00 H new ATOM 282 N ILE A 19 13.575 -25.913 11.036 1.00 0.00 N ATOM 283 CA ILE A 19 13.286 -24.776 10.103 1.00 0.00 C ATOM 284 C ILE A 19 12.291 -25.196 9.006 1.00 0.00 C ATOM 285 O ILE A 19 11.281 -24.552 8.803 1.00 0.00 O ATOM 286 CB ILE A 19 14.631 -24.321 9.478 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.327 -23.320 10.408 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.415 -23.649 8.115 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.766 -24.013 11.695 1.00 0.00 C ATOM 0 H ILE A 19 14.530 -25.933 11.393 1.00 0.00 H new ATOM 0 HA ILE A 19 12.826 -23.954 10.652 1.00 0.00 H new ATOM 0 HB ILE A 19 15.248 -25.209 9.343 1.00 0.00 H new ATOM 0 HG12 ILE A 19 16.192 -22.887 9.906 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.650 -22.498 10.642 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.377 -23.342 7.704 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.938 -24.353 7.434 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.777 -22.774 8.238 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.259 -23.292 12.347 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.893 -24.424 12.203 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.460 -24.819 11.456 1.00 0.00 H new ATOM 301 N GLU A 20 12.571 -26.250 8.293 1.00 0.00 N ATOM 302 CA GLU A 20 11.639 -26.681 7.208 1.00 0.00 C ATOM 303 C GLU A 20 10.188 -26.649 7.709 1.00 0.00 C ATOM 304 O GLU A 20 9.343 -25.992 7.137 1.00 0.00 O ATOM 305 CB GLU A 20 11.999 -28.102 6.758 1.00 0.00 C ATOM 306 CG GLU A 20 13.250 -28.062 5.873 1.00 0.00 C ATOM 307 CD GLU A 20 12.874 -27.566 4.475 1.00 0.00 C ATOM 308 OE1 GLU A 20 12.374 -28.364 3.699 1.00 0.00 O ATOM 309 OE2 GLU A 20 13.092 -26.396 4.203 1.00 0.00 O ATOM 0 H GLU A 20 13.401 -26.831 8.412 1.00 0.00 H new ATOM 0 HA GLU A 20 11.735 -25.996 6.366 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.177 -28.735 7.627 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.167 -28.542 6.208 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.999 -27.404 6.314 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.695 -29.055 5.810 1.00 0.00 H new ATOM 316 N ARG A 21 9.885 -27.366 8.759 1.00 0.00 N ATOM 317 CA ARG A 21 8.486 -27.387 9.272 1.00 0.00 C ATOM 318 C ARG A 21 8.215 -26.186 10.190 1.00 0.00 C ATOM 319 O ARG A 21 7.078 -25.829 10.423 1.00 0.00 O ATOM 320 CB ARG A 21 8.255 -28.681 10.057 1.00 0.00 C ATOM 321 CG ARG A 21 8.597 -29.892 9.180 1.00 0.00 C ATOM 322 CD ARG A 21 7.613 -29.993 8.005 1.00 0.00 C ATOM 323 NE ARG A 21 7.601 -31.395 7.488 1.00 0.00 N ATOM 324 CZ ARG A 21 6.711 -32.250 7.919 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.545 -32.430 9.201 1.00 0.00 N ATOM 326 NH2 ARG A 21 5.987 -32.924 7.067 1.00 0.00 N ATOM 0 H ARG A 21 10.547 -27.938 9.283 1.00 0.00 H new ATOM 0 HA ARG A 21 7.807 -27.333 8.421 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.872 -28.686 10.956 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.216 -28.739 10.383 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.616 -29.801 8.803 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.558 -30.804 9.776 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.613 -29.704 8.328 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.904 -29.304 7.212 1.00 0.00 H new ATOM 0 HE ARG A 21 8.291 -31.686 6.795 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.110 -31.903 9.867 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.850 -33.097 9.537 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.116 -32.783 6.065 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.293 -33.591 7.403 1.00 0.00 H new ATOM 340 N LEU A 22 9.235 -25.554 10.713 1.00 0.00 N ATOM 341 CA LEU A 22 9.004 -24.378 11.610 1.00 0.00 C ATOM 342 C LEU A 22 8.881 -23.093 10.776 1.00 0.00 C ATOM 343 O LEU A 22 7.997 -22.289 10.991 1.00 0.00 O ATOM 344 CB LEU A 22 10.181 -24.255 12.604 1.00 0.00 C ATOM 345 CG LEU A 22 9.883 -25.054 13.887 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.611 -26.515 13.530 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.074 -24.969 14.875 1.00 0.00 C ATOM 0 H LEU A 22 10.213 -25.799 10.560 1.00 0.00 H new ATOM 0 HA LEU A 22 8.076 -24.522 12.164 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.096 -24.624 12.142 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.349 -23.207 12.851 1.00 0.00 H new ATOM 0 HG LEU A 22 9.004 -24.625 14.368 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.400 -27.079 14.439 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.753 -26.572 12.861 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.486 -26.938 13.036 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.842 -25.540 15.774 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.967 -25.380 14.404 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.251 -23.927 15.143 1.00 0.00 H new ATOM 359 N CYS A 23 9.773 -22.881 9.846 1.00 0.00 N ATOM 360 CA CYS A 23 9.719 -21.635 9.030 1.00 0.00 C ATOM 361 C CYS A 23 8.613 -21.716 7.972 1.00 0.00 C ATOM 362 O CYS A 23 8.225 -20.715 7.405 1.00 0.00 O ATOM 363 CB CYS A 23 11.068 -21.432 8.342 1.00 0.00 C ATOM 364 SG CYS A 23 12.287 -20.863 9.557 1.00 0.00 S ATOM 0 H CYS A 23 10.537 -23.517 9.616 1.00 0.00 H new ATOM 0 HA CYS A 23 9.499 -20.795 9.689 1.00 0.00 H new ATOM 0 HB2 CYS A 23 11.400 -22.365 7.887 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.972 -20.702 7.538 1.00 0.00 H new ATOM 0 HG CYS A 23 13.435 -20.692 8.972 1.00 0.00 H new