USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 116 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 Set 1.1: A 131 CYS SG : rot 180:sc= 0.161 USER MOD Set 1.2: A 134 CYS SG : rot -78:sc= 0.167 USER MOD Single : A 122 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 127 HIS : no HD1:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 132 MET CE :methyl -160:sc= -0.0166 (180deg=-0.198) USER MOD ----------------------------------------------------------------- ATOM 224 N LYS A 122 10.976 -6.710 9.716 1.00 0.00 N ATOM 225 CA LYS A 122 10.421 -6.406 11.031 1.00 0.00 C ATOM 226 C LYS A 122 11.495 -6.515 12.108 1.00 0.00 C ATOM 227 O LYS A 122 12.246 -7.489 12.158 1.00 0.00 O ATOM 228 CB LYS A 122 9.296 -7.399 11.331 1.00 0.00 C ATOM 229 CG LYS A 122 8.325 -7.590 10.174 1.00 0.00 C ATOM 230 CD LYS A 122 8.140 -9.063 9.832 1.00 0.00 C ATOM 231 CE LYS A 122 8.214 -9.301 8.332 1.00 0.00 C ATOM 232 NZ LYS A 122 6.862 -9.360 7.711 1.00 0.00 N ATOM 0 HA LYS A 122 10.037 -5.386 11.030 1.00 0.00 H new ATOM 0 HB2 LYS A 122 9.734 -8.363 11.590 1.00 0.00 H new ATOM 0 HB3 LYS A 122 8.743 -7.055 12.205 1.00 0.00 H new ATOM 0 HG2 LYS A 122 7.361 -7.152 10.432 1.00 0.00 H new ATOM 0 HG3 LYS A 122 8.693 -7.056 9.298 1.00 0.00 H new ATOM 0 HD2 LYS A 122 8.907 -9.653 10.333 1.00 0.00 H new ATOM 0 HD3 LYS A 122 7.177 -9.407 10.209 1.00 0.00 H new ATOM 0 HE2 LYS A 122 8.793 -8.503 7.866 1.00 0.00 H new ATOM 0 HE3 LYS A 122 8.743 -10.234 8.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 6.957 -9.524 6.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 6.318 -10.137 8.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 6.366 -8.460 7.873 1.00 0.00 H new ATOM 246 N GLU A 123 11.511 -5.542 13.014 1.00 0.00 N ATOM 247 CA GLU A 123 12.459 -5.543 14.126 1.00 0.00 C ATOM 248 C GLU A 123 11.710 -5.298 15.427 1.00 0.00 C ATOM 249 O GLU A 123 10.877 -4.394 15.497 1.00 0.00 O ATOM 250 CB GLU A 123 13.475 -4.419 13.910 1.00 0.00 C ATOM 251 CG GLU A 123 14.799 -4.898 13.339 1.00 0.00 C ATOM 252 CD GLU A 123 15.770 -5.343 14.415 1.00 0.00 C ATOM 253 OE1 GLU A 123 15.315 -5.637 15.541 1.00 0.00 O ATOM 254 OE2 GLU A 123 16.985 -5.397 14.133 1.00 0.00 O ATOM 0 H GLU A 123 10.878 -4.742 13.001 1.00 0.00 H new ATOM 0 HA GLU A 123 12.971 -6.504 14.176 1.00 0.00 H new ATOM 0 HB2 GLU A 123 13.046 -3.677 13.237 1.00 0.00 H new ATOM 0 HB3 GLU A 123 13.659 -3.919 14.861 1.00 0.00 H new ATOM 0 HG2 GLU A 123 14.617 -5.726 12.654 1.00 0.00 H new ATOM 0 HG3 GLU A 123 15.251 -4.095 12.756 1.00 0.00 H new ATOM 261 N GLY A 124 12.040 -6.035 16.478 1.00 0.00 N ATOM 262 CA GLY A 124 11.385 -5.815 17.760 1.00 0.00 C ATOM 263 C GLY A 124 9.870 -5.984 17.692 1.00 0.00 C ATOM 264 O GLY A 124 9.372 -7.107 17.612 1.00 0.00 O ATOM 0 H GLY A 124 12.742 -6.775 16.471 1.00 0.00 H new ATOM 0 HA2 GLY A 124 11.790 -6.512 18.493 1.00 0.00 H new ATOM 0 HA3 GLY A 124 11.618 -4.810 18.113 1.00 0.00 H new ATOM 268 N ARG A 125 9.135 -4.866 17.737 1.00 0.00 N ATOM 269 CA ARG A 125 7.669 -4.908 17.693 1.00 0.00 C ATOM 270 C ARG A 125 7.097 -3.884 16.707 1.00 0.00 C ATOM 271 O ARG A 125 5.974 -3.405 16.870 1.00 0.00 O ATOM 272 CB ARG A 125 7.093 -4.659 19.089 1.00 0.00 C ATOM 273 CG ARG A 125 7.379 -3.264 19.625 1.00 0.00 C ATOM 274 CD ARG A 125 8.651 -3.234 20.456 1.00 0.00 C ATOM 275 NE ARG A 125 9.586 -2.213 19.988 1.00 0.00 N ATOM 276 CZ ARG A 125 9.465 -0.915 20.261 1.00 0.00 C ATOM 277 NH1 ARG A 125 8.451 -0.477 20.998 1.00 0.00 N ATOM 278 NH2 ARG A 125 10.359 -0.054 19.796 1.00 0.00 N ATOM 0 H ARG A 125 9.529 -3.927 17.803 1.00 0.00 H new ATOM 0 HA ARG A 125 7.381 -5.901 17.348 1.00 0.00 H new ATOM 0 HB2 ARG A 125 6.015 -4.815 19.061 1.00 0.00 H new ATOM 0 HB3 ARG A 125 7.504 -5.396 19.779 1.00 0.00 H new ATOM 0 HG2 ARG A 125 7.471 -2.566 18.793 1.00 0.00 H new ATOM 0 HG3 ARG A 125 6.539 -2.928 20.232 1.00 0.00 H new ATOM 0 HD2 ARG A 125 8.398 -3.044 21.499 1.00 0.00 H new ATOM 0 HD3 ARG A 125 9.132 -4.211 20.418 1.00 0.00 H new ATOM 0 HE ARG A 125 10.378 -2.512 19.419 1.00 0.00 H new ATOM 0 HH11 ARG A 125 7.760 -1.136 21.358 1.00 0.00 H new ATOM 0 HH12 ARG A 125 8.363 0.518 21.204 1.00 0.00 H new ATOM 0 HH21 ARG A 125 11.140 -0.385 19.229 1.00 0.00 H new ATOM 0 HH22 ARG A 125 10.266 0.940 20.005 1.00 0.00 H new ATOM 292 N VAL A 126 7.879 -3.561 15.687 1.00 0.00 N ATOM 293 CA VAL A 126 7.496 -2.618 14.665 1.00 0.00 C ATOM 294 C VAL A 126 7.797 -3.229 13.304 1.00 0.00 C ATOM 295 O VAL A 126 8.876 -3.773 13.066 1.00 0.00 O ATOM 296 CB VAL A 126 8.313 -1.320 14.810 1.00 0.00 C ATOM 297 CG1 VAL A 126 7.787 -0.485 15.967 1.00 0.00 C ATOM 298 CG2 VAL A 126 9.792 -1.628 14.994 1.00 0.00 C ATOM 0 H VAL A 126 8.809 -3.956 15.551 1.00 0.00 H new ATOM 0 HA VAL A 126 6.434 -2.391 14.763 1.00 0.00 H new ATOM 0 HB VAL A 126 8.202 -0.742 13.892 1.00 0.00 H new ATOM 0 HG11 VAL A 126 8.376 0.428 16.054 1.00 0.00 H new ATOM 0 HG12 VAL A 126 6.744 -0.227 15.785 1.00 0.00 H new ATOM 0 HG13 VAL A 126 7.864 -1.056 16.892 1.00 0.00 H new ATOM 0 HG21 VAL A 126 10.348 -0.696 15.094 1.00 0.00 H new ATOM 0 HG22 VAL A 126 9.929 -2.231 15.892 1.00 0.00 H new ATOM 0 HG23 VAL A 126 10.160 -2.178 14.128 1.00 0.00 H new ATOM 308 N HIS A 127 6.858 -3.062 12.403 1.00 0.00 N ATOM 309 CA HIS A 127 6.992 -3.555 11.035 1.00 0.00 C ATOM 310 C HIS A 127 7.165 -2.395 10.056 1.00 0.00 C ATOM 311 O HIS A 127 6.435 -1.410 10.107 1.00 0.00 O ATOM 312 CB HIS A 127 5.733 -4.346 10.675 1.00 0.00 C ATOM 313 CG HIS A 127 5.212 -5.190 11.796 1.00 0.00 C ATOM 314 ND1 HIS A 127 6.017 -6.018 12.551 1.00 0.00 N ATOM 315 CD2 HIS A 127 3.963 -5.326 12.298 1.00 0.00 C ATOM 316 CE1 HIS A 127 5.285 -6.625 13.467 1.00 0.00 C ATOM 317 NE2 HIS A 127 4.035 -6.223 13.335 1.00 0.00 N ATOM 0 H HIS A 127 5.977 -2.582 12.588 1.00 0.00 H new ATOM 0 HA HIS A 127 7.873 -4.193 10.968 1.00 0.00 H new ATOM 0 HB2 HIS A 127 4.954 -3.650 10.363 1.00 0.00 H new ATOM 0 HB3 HIS A 127 5.949 -4.986 9.820 1.00 0.00 H new ATOM 0 HD2 HIS A 127 3.074 -4.822 11.948 1.00 0.00 H new ATOM 0 HE1 HIS A 127 5.648 -7.331 14.200 1.00 0.00 H new ATOM 0 HE2 HIS A 127 3.250 -6.529 13.910 1.00 0.00 H new ATOM 325 N LEU A 128 8.073 -2.574 9.104 1.00 0.00 N ATOM 326 CA LEU A 128 8.316 -1.601 8.067 1.00 0.00 C ATOM 327 C LEU A 128 8.218 -2.300 6.722 1.00 0.00 C ATOM 328 O LEU A 128 8.780 -3.377 6.520 1.00 0.00 O ATOM 329 CB LEU A 128 9.718 -1.015 8.251 1.00 0.00 C ATOM 330 CG LEU A 128 9.944 -0.279 9.575 1.00 0.00 C ATOM 331 CD1 LEU A 128 11.146 -0.852 10.311 1.00 0.00 C ATOM 332 CD2 LEU A 128 10.129 1.213 9.334 1.00 0.00 C ATOM 0 H LEU A 128 8.660 -3.405 9.037 1.00 0.00 H new ATOM 0 HA LEU A 128 7.584 -0.795 8.117 1.00 0.00 H new ATOM 0 HB2 LEU A 128 10.446 -1.823 8.173 1.00 0.00 H new ATOM 0 HB3 LEU A 128 9.918 -0.325 7.431 1.00 0.00 H new ATOM 0 HG LEU A 128 9.061 -0.421 10.198 1.00 0.00 H new ATOM 0 HD11 LEU A 128 11.289 -0.315 11.249 1.00 0.00 H new ATOM 0 HD12 LEU A 128 10.975 -1.908 10.520 1.00 0.00 H new ATOM 0 HD13 LEU A 128 12.037 -0.744 9.692 1.00 0.00 H new ATOM 0 HD21 LEU A 128 10.288 1.718 10.287 1.00 0.00 H new ATOM 0 HD22 LEU A 128 10.993 1.373 8.689 1.00 0.00 H new ATOM 0 HD23 LEU A 128 9.238 1.617 8.853 1.00 0.00 H new ATOM 344 N LEU A 129 7.565 -1.644 5.791 1.00 0.00 N ATOM 345 CA LEU A 129 7.416 -2.158 4.452 1.00 0.00 C ATOM 346 C LEU A 129 8.082 -1.221 3.462 1.00 0.00 C ATOM 347 O LEU A 129 7.895 -0.005 3.500 1.00 0.00 O ATOM 348 CB LEU A 129 5.926 -2.275 4.129 1.00 0.00 C ATOM 349 CG LEU A 129 5.089 -2.998 5.186 1.00 0.00 C ATOM 350 CD1 LEU A 129 3.627 -2.595 5.076 1.00 0.00 C ATOM 351 CD2 LEU A 129 5.239 -4.505 5.042 1.00 0.00 C ATOM 0 H LEU A 129 7.122 -0.738 5.942 1.00 0.00 H new ATOM 0 HA LEU A 129 7.888 -3.138 4.381 1.00 0.00 H new ATOM 0 HB2 LEU A 129 5.520 -1.273 3.989 1.00 0.00 H new ATOM 0 HB3 LEU A 129 5.816 -2.799 3.179 1.00 0.00 H new ATOM 0 HG LEU A 129 5.452 -2.707 6.172 1.00 0.00 H new ATOM 0 HD11 LEU A 129 3.047 -3.119 5.836 1.00 0.00 H new ATOM 0 HD12 LEU A 129 3.534 -1.519 5.226 1.00 0.00 H new ATOM 0 HD13 LEU A 129 3.251 -2.857 4.087 1.00 0.00 H new ATOM 0 HD21 LEU A 129 4.637 -5.005 5.801 1.00 0.00 H new ATOM 0 HD22 LEU A 129 4.901 -4.811 4.052 1.00 0.00 H new ATOM 0 HD23 LEU A 129 6.286 -4.780 5.170 1.00 0.00 H new ATOM 363 N LYS A 130 8.784 -1.816 2.534 1.00 0.00 N ATOM 364 CA LYS A 130 9.453 -1.103 1.475 1.00 0.00 C ATOM 365 C LYS A 130 9.069 -1.732 0.147 1.00 0.00 C ATOM 366 O LYS A 130 9.089 -2.952 -0.011 1.00 0.00 O ATOM 367 CB LYS A 130 10.967 -1.209 1.679 1.00 0.00 C ATOM 368 CG LYS A 130 11.578 0.015 2.339 1.00 0.00 C ATOM 369 CD LYS A 130 12.124 0.990 1.307 1.00 0.00 C ATOM 370 CE LYS A 130 13.407 0.474 0.677 1.00 0.00 C ATOM 371 NZ LYS A 130 13.549 0.919 -0.737 1.00 0.00 N ATOM 0 H LYS A 130 8.910 -2.827 2.491 1.00 0.00 H new ATOM 0 HA LYS A 130 9.161 -0.053 1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 130 11.183 -2.086 2.289 1.00 0.00 H new ATOM 0 HB3 LYS A 130 11.445 -1.367 0.712 1.00 0.00 H new ATOM 0 HG2 LYS A 130 10.826 0.514 2.950 1.00 0.00 H new ATOM 0 HG3 LYS A 130 12.380 -0.294 3.009 1.00 0.00 H new ATOM 0 HD2 LYS A 130 11.377 1.155 0.530 1.00 0.00 H new ATOM 0 HD3 LYS A 130 12.312 1.954 1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 130 14.262 0.824 1.255 1.00 0.00 H new ATOM 0 HE3 LYS A 130 13.419 -0.615 0.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 14.437 0.546 -1.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 12.747 0.564 -1.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 13.563 1.958 -0.774 1.00 0.00 H new ATOM 385 N CYS A 131 8.800 -0.886 -0.820 1.00 0.00 N ATOM 386 CA CYS A 131 8.464 -1.316 -2.147 1.00 0.00 C ATOM 387 C CYS A 131 9.432 -0.683 -3.116 1.00 0.00 C ATOM 388 O CYS A 131 9.699 0.528 -3.047 1.00 0.00 O ATOM 389 CB CYS A 131 7.041 -0.861 -2.464 1.00 0.00 C ATOM 390 SG CYS A 131 6.469 -1.267 -4.147 1.00 0.00 S ATOM 0 H CYS A 131 8.810 0.127 -0.702 1.00 0.00 H new ATOM 0 HA CYS A 131 8.524 -2.401 -2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 131 6.360 -1.315 -1.744 1.00 0.00 H new ATOM 0 HB3 CYS A 131 6.979 0.218 -2.324 1.00 0.00 H new ATOM 0 HG CYS A 131 5.252 -0.838 -4.307 1.00 0.00 H new ATOM 395 N MET A 132 9.903 -1.486 -4.055 1.00 0.00 N ATOM 396 CA MET A 132 10.808 -1.000 -5.061 1.00 0.00 C ATOM 397 C MET A 132 10.110 -0.944 -6.403 1.00 0.00 C ATOM 398 O MET A 132 9.482 -1.907 -6.852 1.00 0.00 O ATOM 399 CB MET A 132 12.031 -1.915 -5.147 1.00 0.00 C ATOM 400 CG MET A 132 13.064 -1.652 -4.061 1.00 0.00 C ATOM 401 SD MET A 132 13.486 -3.135 -3.126 1.00 0.00 S ATOM 402 CE MET A 132 11.923 -3.487 -2.326 1.00 0.00 C ATOM 0 H MET A 132 9.669 -2.476 -4.135 1.00 0.00 H new ATOM 0 HA MET A 132 11.133 0.004 -4.789 1.00 0.00 H new ATOM 0 HB2 MET A 132 11.704 -2.953 -5.082 1.00 0.00 H new ATOM 0 HB3 MET A 132 12.501 -1.789 -6.122 1.00 0.00 H new ATOM 0 HG2 MET A 132 13.967 -1.245 -4.516 1.00 0.00 H new ATOM 0 HG3 MET A 132 12.682 -0.894 -3.378 1.00 0.00 H new ATOM 0 HE1 MET A 132 12.093 -4.131 -1.463 1.00 0.00 H new ATOM 0 HE2 MET A 132 11.464 -2.554 -1.998 1.00 0.00 H new ATOM 0 HE3 MET A 132 11.259 -3.990 -3.029 1.00 0.00 H new ATOM 412 N ALA A 133 10.268 0.213 -7.019 1.00 0.00 N ATOM 413 CA ALA A 133 9.698 0.543 -8.330 1.00 0.00 C ATOM 414 C ALA A 133 9.108 1.934 -8.242 1.00 0.00 C ATOM 415 O ALA A 133 9.288 2.771 -9.126 1.00 0.00 O ATOM 416 CB ALA A 133 8.635 -0.458 -8.764 1.00 0.00 C ATOM 0 H ALA A 133 10.811 0.977 -6.617 1.00 0.00 H new ATOM 0 HA ALA A 133 10.486 0.501 -9.082 1.00 0.00 H new ATOM 0 HB1 ALA A 133 8.243 -0.172 -9.740 1.00 0.00 H new ATOM 0 HB2 ALA A 133 9.076 -1.453 -8.828 1.00 0.00 H new ATOM 0 HB3 ALA A 133 7.824 -0.467 -8.035 1.00 0.00 H new ATOM 422 N CYS A 134 8.435 2.172 -7.125 1.00 0.00 N ATOM 423 CA CYS A 134 7.836 3.459 -6.833 1.00 0.00 C ATOM 424 C CYS A 134 8.627 4.138 -5.713 1.00 0.00 C ATOM 425 O CYS A 134 8.443 5.323 -5.436 1.00 0.00 O ATOM 426 CB CYS A 134 6.372 3.286 -6.416 1.00 0.00 C ATOM 427 SG CYS A 134 6.147 2.485 -4.791 1.00 0.00 S ATOM 0 H CYS A 134 8.291 1.473 -6.396 1.00 0.00 H new ATOM 0 HA CYS A 134 7.864 4.080 -7.728 1.00 0.00 H new ATOM 0 HB2 CYS A 134 5.894 4.265 -6.395 1.00 0.00 H new ATOM 0 HB3 CYS A 134 5.857 2.696 -7.174 1.00 0.00 H new ATOM 0 HG CYS A 134 6.322 1.203 -4.911 1.00 0.00 H new ATOM 432 N GLY A 135 9.508 3.362 -5.067 1.00 0.00 N ATOM 433 CA GLY A 135 10.311 3.887 -3.983 1.00 0.00 C ATOM 434 C GLY A 135 9.453 4.437 -2.869 1.00 0.00 C ATOM 435 O GLY A 135 9.456 5.642 -2.618 1.00 0.00 O ATOM 0 H GLY A 135 9.673 2.379 -5.282 1.00 0.00 H new ATOM 0 HA2 GLY A 135 10.954 3.099 -3.592 1.00 0.00 H new ATOM 0 HA3 GLY A 135 10.964 4.673 -4.361 1.00 0.00 H new ATOM 439 N ALA A 136 8.696 3.564 -2.209 1.00 0.00 N ATOM 440 CA ALA A 136 7.815 4.021 -1.131 1.00 0.00 C ATOM 441 C ALA A 136 7.990 3.189 0.131 1.00 0.00 C ATOM 442 O ALA A 136 8.002 1.961 0.078 1.00 0.00 O ATOM 443 CB ALA A 136 6.376 3.924 -1.613 1.00 0.00 C ATOM 0 H ALA A 136 8.671 2.561 -2.393 1.00 0.00 H new ATOM 0 HA ALA A 136 8.072 5.051 -0.882 1.00 0.00 H new ATOM 0 HB1 ALA A 136 5.704 4.260 -0.823 1.00 0.00 H new ATOM 0 HB2 ALA A 136 6.244 4.553 -2.494 1.00 0.00 H new ATOM 0 HB3 ALA A 136 6.147 2.889 -1.868 1.00 0.00 H new