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= -4.27! C(o=-4.3!,f=-9.5!) USER MOD Single : A 17 THR OG1 : rot 86:sc= 1.05 USER MOD Single : A 18 SER OG : rot -55:sc= -0.86! USER MOD Single : A 23 CYS SG : rot -170:sc= -0.975 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.341 -31.547 12.106 1.00 0.00 N ATOM 176 CA LEU A 12 21.854 -30.696 10.989 1.00 0.00 C ATOM 177 C LEU A 12 20.492 -31.232 10.531 1.00 0.00 C ATOM 178 O LEU A 12 19.565 -30.483 10.291 1.00 0.00 O ATOM 179 CB LEU A 12 22.866 -30.726 9.819 1.00 0.00 C ATOM 180 CG LEU A 12 23.908 -29.588 9.932 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.317 -28.279 9.382 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.358 -29.387 11.394 1.00 0.00 C ATOM 0 HA LEU A 12 21.751 -29.663 11.322 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.378 -31.688 9.806 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.331 -30.637 8.873 1.00 0.00 H new ATOM 0 HG LEU A 12 24.781 -29.868 9.343 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.057 -27.483 9.465 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.045 -28.414 8.335 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.430 -28.011 9.956 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.090 -28.581 11.442 1.00 0.00 H new ATOM 0 HD22 LEU A 12 23.495 -29.130 12.008 1.00 0.00 H new ATOM 0 HD23 LEU A 12 24.807 -30.308 11.766 1.00 0.00 H new ATOM 194 N ILE A 13 20.362 -32.527 10.423 1.00 0.00 N ATOM 195 CA ILE A 13 19.060 -33.112 9.998 1.00 0.00 C ATOM 196 C ILE A 13 17.959 -32.537 10.886 1.00 0.00 C ATOM 197 O ILE A 13 16.950 -32.053 10.413 1.00 0.00 O ATOM 198 CB ILE A 13 19.104 -34.636 10.151 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.083 -35.222 9.131 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.710 -35.219 9.909 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.342 -36.695 9.454 1.00 0.00 C ATOM 0 H ILE A 13 21.101 -33.204 10.611 1.00 0.00 H new ATOM 0 HA ILE A 13 18.864 -32.869 8.954 1.00 0.00 H new ATOM 0 HB ILE A 13 19.431 -34.888 11.160 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.676 -35.126 8.125 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.020 -34.665 9.150 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.745 -36.303 10.019 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.011 -34.803 10.634 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.380 -34.967 8.901 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.039 -37.110 8.726 1.00 0.00 H new ATOM 0 HD12 ILE A 13 20.768 -36.779 10.454 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.403 -37.247 9.412 1.00 0.00 H new ATOM 213 N GLN A 14 18.153 -32.580 12.176 1.00 0.00 N ATOM 214 CA GLN A 14 17.132 -32.031 13.105 1.00 0.00 C ATOM 215 C GLN A 14 16.917 -30.547 12.792 1.00 0.00 C ATOM 216 O GLN A 14 15.802 -30.088 12.640 1.00 0.00 O ATOM 217 CB GLN A 14 17.625 -32.192 14.543 1.00 0.00 C ATOM 218 CG GLN A 14 17.473 -33.653 14.975 1.00 0.00 C ATOM 219 CD GLN A 14 17.880 -33.799 16.443 1.00 0.00 C ATOM 220 OE1 GLN A 14 17.193 -33.324 17.325 1.00 0.00 O ATOM 221 NE2 GLN A 14 18.976 -34.440 16.743 1.00 0.00 N ATOM 0 H GLN A 14 18.979 -32.974 12.626 1.00 0.00 H new ATOM 0 HA GLN A 14 16.190 -32.566 12.985 1.00 0.00 H new ATOM 0 HB2 GLN A 14 18.669 -31.887 14.617 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.055 -31.544 15.209 1.00 0.00 H new ATOM 0 HG2 GLN A 14 16.441 -33.978 14.839 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.094 -34.294 14.349 1.00 0.00 H new ATOM 0 HE21 GLN A 14 19.553 -34.839 16.002 1.00 0.00 H new ATOM 0 HE22 GLN A 14 19.256 -34.542 17.718 1.00 0.00 H new ATOM 230 N GLN A 15 17.981 -29.798 12.686 1.00 0.00 N ATOM 231 CA GLN A 15 17.847 -28.345 12.373 1.00 0.00 C ATOM 232 C GLN A 15 17.163 -28.189 11.013 1.00 0.00 C ATOM 233 O GLN A 15 16.108 -27.600 10.901 1.00 0.00 O ATOM 234 CB GLN A 15 19.243 -27.707 12.323 1.00 0.00 C ATOM 235 CG GLN A 15 19.748 -27.394 13.740 1.00 0.00 C ATOM 236 CD GLN A 15 19.477 -28.571 14.686 1.00 0.00 C ATOM 237 OE1 GLN A 15 18.340 -28.937 14.912 1.00 0.00 O ATOM 238 NE2 GLN A 15 20.481 -29.175 15.260 1.00 0.00 N ATOM 0 H GLN A 15 18.939 -30.129 12.803 1.00 0.00 H new ATOM 0 HA GLN A 15 17.251 -27.852 13.141 1.00 0.00 H new ATOM 0 HB2 GLN A 15 19.939 -28.382 11.824 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.209 -26.791 11.733 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.817 -27.183 13.712 1.00 0.00 H new ATOM 0 HG3 GLN A 15 19.256 -26.498 14.117 1.00 0.00 H new ATOM 0 HE21 GLN A 15 21.436 -28.869 15.071 1.00 0.00 H new ATOM 0 HE22 GLN A 15 20.311 -29.953 15.897 1.00 0.00 H new ATOM 247 N ALA A 16 17.753 -28.717 9.975 1.00 0.00 N ATOM 248 CA ALA A 16 17.126 -28.599 8.631 1.00 0.00 C ATOM 249 C ALA A 16 15.707 -29.161 8.698 1.00 0.00 C ATOM 250 O ALA A 16 14.788 -28.631 8.105 1.00 0.00 O ATOM 251 CB ALA A 16 17.945 -29.386 7.609 1.00 0.00 C ATOM 0 H ALA A 16 18.638 -29.223 10.001 1.00 0.00 H new ATOM 0 HA ALA A 16 17.095 -27.552 8.328 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.483 -29.297 6.626 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.959 -28.987 7.570 1.00 0.00 H new ATOM 0 HB3 ALA A 16 17.979 -30.436 7.900 1.00 0.00 H new ATOM 257 N THR A 17 15.516 -30.220 9.434 1.00 0.00 N ATOM 258 CA THR A 17 14.150 -30.795 9.559 1.00 0.00 C ATOM 259 C THR A 17 13.265 -29.752 10.235 1.00 0.00 C ATOM 260 O THR A 17 12.229 -29.373 9.728 1.00 0.00 O ATOM 261 CB THR A 17 14.195 -32.067 10.410 1.00 0.00 C ATOM 262 OG1 THR A 17 14.868 -33.092 9.692 1.00 0.00 O ATOM 263 CG2 THR A 17 12.770 -32.521 10.740 1.00 0.00 C ATOM 0 H THR A 17 16.245 -30.710 9.953 1.00 0.00 H new ATOM 0 HA THR A 17 13.755 -31.052 8.576 1.00 0.00 H new ATOM 0 HB THR A 17 14.729 -31.862 11.338 1.00 0.00 H new ATOM 0 HG1 THR A 17 15.834 -33.015 9.840 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.808 -33.426 11.346 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.257 -31.735 11.294 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.230 -32.725 9.815 1.00 0.00 H new ATOM 271 N SER A 18 13.676 -29.283 11.383 1.00 0.00 N ATOM 272 CA SER A 18 12.877 -28.256 12.107 1.00 0.00 C ATOM 273 C SER A 18 12.429 -27.172 11.119 1.00 0.00 C ATOM 274 O SER A 18 11.302 -27.167 10.668 1.00 0.00 O ATOM 275 CB SER A 18 13.733 -27.635 13.216 1.00 0.00 C ATOM 276 OG SER A 18 14.737 -26.814 12.638 1.00 0.00 O ATOM 0 H SER A 18 14.536 -29.570 11.851 1.00 0.00 H new ATOM 0 HA SER A 18 11.997 -28.719 12.553 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.107 -27.045 13.885 1.00 0.00 H new ATOM 0 HB3 SER A 18 14.192 -28.419 13.818 1.00 0.00 H new ATOM 0 HG SER A 18 15.255 -27.337 11.991 1.00 0.00 H new ATOM 282 N ILE A 19 13.299 -26.252 10.786 1.00 0.00 N ATOM 283 CA ILE A 19 12.963 -25.146 9.837 1.00 0.00 C ATOM 284 C ILE A 19 11.996 -25.605 8.731 1.00 0.00 C ATOM 285 O ILE A 19 10.987 -24.974 8.489 1.00 0.00 O ATOM 286 CB ILE A 19 14.306 -24.661 9.226 1.00 0.00 C ATOM 287 CG1 ILE A 19 14.977 -23.654 10.173 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.106 -23.989 7.861 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.333 -24.334 11.498 1.00 0.00 C ATOM 0 H ILE A 19 14.254 -26.221 11.142 1.00 0.00 H new ATOM 0 HA ILE A 19 12.452 -24.342 10.366 1.00 0.00 H new ATOM 0 HB ILE A 19 14.935 -25.541 9.091 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.877 -23.251 9.709 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.308 -22.813 10.355 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.071 -23.665 7.470 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.654 -24.699 7.169 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.451 -23.125 7.973 1.00 0.00 H new ATOM 0 HD11 ILE A 19 15.808 -23.611 12.162 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.426 -24.715 11.967 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.019 -25.160 11.310 1.00 0.00 H new ATOM 301 N GLU A 20 12.306 -26.664 8.038 1.00 0.00 N ATOM 302 CA GLU A 20 11.411 -27.117 6.929 1.00 0.00 C ATOM 303 C GLU A 20 9.939 -27.076 7.363 1.00 0.00 C ATOM 304 O GLU A 20 9.118 -26.448 6.727 1.00 0.00 O ATOM 305 CB GLU A 20 11.788 -28.546 6.516 1.00 0.00 C ATOM 306 CG GLU A 20 13.049 -28.516 5.645 1.00 0.00 C ATOM 307 CD GLU A 20 13.603 -29.933 5.495 1.00 0.00 C ATOM 308 OE1 GLU A 20 12.825 -30.867 5.602 1.00 0.00 O ATOM 309 OE2 GLU A 20 14.797 -30.062 5.275 1.00 0.00 O ATOM 0 H GLU A 20 13.137 -27.236 8.188 1.00 0.00 H new ATOM 0 HA GLU A 20 11.540 -26.443 6.082 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.961 -29.157 7.402 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.966 -29.005 5.967 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.816 -28.100 4.665 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.800 -27.867 6.096 1.00 0.00 H new ATOM 316 N ARG A 21 9.589 -27.756 8.420 1.00 0.00 N ATOM 317 CA ARG A 21 8.165 -27.771 8.863 1.00 0.00 C ATOM 318 C ARG A 21 7.856 -26.572 9.768 1.00 0.00 C ATOM 319 O ARG A 21 6.710 -26.215 9.961 1.00 0.00 O ATOM 320 CB ARG A 21 7.895 -29.066 9.632 1.00 0.00 C ATOM 321 CG ARG A 21 8.461 -30.280 8.847 1.00 0.00 C ATOM 322 CD ARG A 21 7.480 -31.454 8.914 1.00 0.00 C ATOM 323 NE ARG A 21 8.136 -32.682 8.385 1.00 0.00 N ATOM 324 CZ ARG A 21 7.607 -33.852 8.613 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.462 -33.941 9.232 1.00 0.00 N ATOM 326 NH2 ARG A 21 8.223 -34.935 8.224 1.00 0.00 N ATOM 0 H ARG A 21 10.228 -28.303 8.997 1.00 0.00 H new ATOM 0 HA ARG A 21 7.526 -27.711 7.982 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.355 -29.015 10.619 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.823 -29.190 9.786 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.636 -30.001 7.808 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.423 -30.576 9.264 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.159 -31.615 9.943 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.586 -31.228 8.333 1.00 0.00 H new ATOM 0 HE ARG A 21 8.998 -32.608 7.845 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.980 -33.095 9.538 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.048 -34.856 9.410 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.119 -34.867 7.741 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.808 -35.850 8.403 1.00 0.00 H new ATOM 340 N LEU A 22 8.857 -25.950 10.332 1.00 0.00 N ATOM 341 CA LEU A 22 8.607 -24.780 11.229 1.00 0.00 C ATOM 342 C LEU A 22 8.521 -23.482 10.410 1.00 0.00 C ATOM 343 O LEU A 22 7.627 -22.681 10.591 1.00 0.00 O ATOM 344 CB LEU A 22 9.760 -24.682 12.251 1.00 0.00 C ATOM 345 CG LEU A 22 9.426 -25.498 13.515 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.203 -26.969 13.134 1.00 0.00 C ATOM 347 CD2 LEU A 22 10.572 -25.387 14.553 1.00 0.00 C ATOM 0 H LEU A 22 9.838 -26.201 10.211 1.00 0.00 H new ATOM 0 HA LEU A 22 7.659 -24.919 11.749 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.683 -25.052 11.805 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.931 -23.639 12.518 1.00 0.00 H new ATOM 0 HG LEU A 22 8.516 -25.098 13.962 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.967 -27.545 14.029 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.376 -27.041 12.428 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.108 -27.367 12.675 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.318 -25.970 15.439 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.495 -25.771 14.118 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.710 -24.343 14.833 1.00 0.00 H new ATOM 359 N CYS A 23 9.457 -23.263 9.531 1.00 0.00 N ATOM 360 CA CYS A 23 9.453 -22.007 8.727 1.00 0.00 C ATOM 361 C CYS A 23 8.347 -22.039 7.666 1.00 0.00 C ATOM 362 O CYS A 23 7.975 -21.016 7.125 1.00 0.00 O ATOM 363 CB CYS A 23 10.812 -21.843 8.047 1.00 0.00 C ATOM 364 SG CYS A 23 12.041 -21.282 9.260 1.00 0.00 S ATOM 0 H CYS A 23 10.228 -23.901 9.333 1.00 0.00 H new ATOM 0 HA CYS A 23 9.263 -21.165 9.393 1.00 0.00 H new ATOM 0 HB2 CYS A 23 11.126 -22.790 7.608 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.737 -21.123 7.232 1.00 0.00 H new ATOM 0 HG CYS A 23 13.135 -20.944 8.645 1.00 0.00 H new