USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 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= 0.0897 USER MOD Set 1.2: A 134 CYS SG : rot -82:sc= -0.0327 USER MOD Single : A 122 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 127 HIS : no HD1:sc= -0.829 K(o=-0.83,f=-2.1) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 132 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N LYS A 122 11.744 -6.648 9.664 1.00 0.00 N ATOM 225 CA LYS A 122 11.183 -6.565 11.009 1.00 0.00 C ATOM 226 C LYS A 122 12.293 -6.528 12.054 1.00 0.00 C ATOM 227 O LYS A 122 13.231 -7.324 12.009 1.00 0.00 O ATOM 228 CB LYS A 122 10.308 -7.795 11.252 1.00 0.00 C ATOM 229 CG LYS A 122 9.151 -7.921 10.275 1.00 0.00 C ATOM 230 CD LYS A 122 8.614 -9.343 10.227 1.00 0.00 C ATOM 231 CE LYS A 122 7.098 -9.364 10.123 1.00 0.00 C ATOM 232 NZ LYS A 122 6.501 -10.471 10.921 1.00 0.00 N ATOM 0 HA LYS A 122 10.594 -5.652 11.093 1.00 0.00 H new ATOM 0 HB2 LYS A 122 10.927 -8.690 11.186 1.00 0.00 H new ATOM 0 HB3 LYS A 122 9.913 -7.755 12.267 1.00 0.00 H new ATOM 0 HG2 LYS A 122 8.352 -7.239 10.566 1.00 0.00 H new ATOM 0 HG3 LYS A 122 9.480 -7.621 9.280 1.00 0.00 H new ATOM 0 HD2 LYS A 122 9.045 -9.867 9.374 1.00 0.00 H new ATOM 0 HD3 LYS A 122 8.926 -9.881 11.122 1.00 0.00 H new ATOM 0 HE2 LYS A 122 6.697 -8.411 10.468 1.00 0.00 H new ATOM 0 HE3 LYS A 122 6.807 -9.472 9.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 5.466 -10.450 10.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 6.863 -11.383 10.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 6.757 -10.354 11.922 1.00 0.00 H new ATOM 246 N GLU A 123 12.141 -5.649 13.039 1.00 0.00 N ATOM 247 CA GLU A 123 13.112 -5.545 14.127 1.00 0.00 C ATOM 248 C GLU A 123 12.375 -5.567 15.458 1.00 0.00 C ATOM 249 O GLU A 123 11.378 -4.864 15.620 1.00 0.00 O ATOM 250 CB GLU A 123 13.867 -4.223 13.993 1.00 0.00 C ATOM 251 CG GLU A 123 14.516 -4.028 12.633 1.00 0.00 C ATOM 252 CD GLU A 123 16.024 -4.178 12.679 1.00 0.00 C ATOM 253 OE1 GLU A 123 16.690 -3.308 13.277 1.00 0.00 O ATOM 254 OE2 GLU A 123 16.539 -5.168 12.117 1.00 0.00 O ATOM 0 H GLU A 123 11.358 -4.999 13.108 1.00 0.00 H new ATOM 0 HA GLU A 123 13.812 -6.379 14.081 1.00 0.00 H new ATOM 0 HB2 GLU A 123 13.177 -3.400 14.178 1.00 0.00 H new ATOM 0 HB3 GLU A 123 14.636 -4.174 14.764 1.00 0.00 H new ATOM 0 HG2 GLU A 123 14.104 -4.753 11.931 1.00 0.00 H new ATOM 0 HG3 GLU A 123 14.265 -3.038 12.253 1.00 0.00 H new ATOM 261 N GLY A 124 12.881 -6.306 16.434 1.00 0.00 N ATOM 262 CA GLY A 124 12.234 -6.334 17.737 1.00 0.00 C ATOM 263 C GLY A 124 10.781 -6.796 17.670 1.00 0.00 C ATOM 264 O GLY A 124 10.513 -7.987 17.511 1.00 0.00 O ATOM 0 H GLY A 124 13.719 -6.882 16.353 1.00 0.00 H new ATOM 0 HA2 GLY A 124 12.791 -6.997 18.399 1.00 0.00 H new ATOM 0 HA3 GLY A 124 12.273 -5.338 18.178 1.00 0.00 H new ATOM 268 N ARG A 125 9.840 -5.853 17.801 1.00 0.00 N ATOM 269 CA ARG A 125 8.408 -6.181 17.764 1.00 0.00 C ATOM 270 C ARG A 125 7.624 -5.196 16.889 1.00 0.00 C ATOM 271 O ARG A 125 6.464 -4.890 17.160 1.00 0.00 O ATOM 272 CB ARG A 125 7.826 -6.190 19.180 1.00 0.00 C ATOM 273 CG ARG A 125 8.389 -5.102 20.081 1.00 0.00 C ATOM 274 CD ARG A 125 9.605 -5.592 20.850 1.00 0.00 C ATOM 275 NE ARG A 125 10.592 -4.533 21.046 1.00 0.00 N ATOM 276 CZ ARG A 125 10.501 -3.598 21.989 1.00 0.00 C ATOM 277 NH1 ARG A 125 9.467 -3.585 22.823 1.00 0.00 N ATOM 278 NH2 ARG A 125 11.443 -2.673 22.099 1.00 0.00 N ATOM 0 H ARG A 125 10.042 -4.862 17.933 1.00 0.00 H new ATOM 0 HA ARG A 125 8.312 -7.174 17.326 1.00 0.00 H new ATOM 0 HB2 ARG A 125 6.744 -6.074 19.119 1.00 0.00 H new ATOM 0 HB3 ARG A 125 8.018 -7.162 19.636 1.00 0.00 H new ATOM 0 HG2 ARG A 125 8.662 -4.235 19.480 1.00 0.00 H new ATOM 0 HG3 ARG A 125 7.621 -4.775 20.782 1.00 0.00 H new ATOM 0 HD2 ARG A 125 9.290 -5.978 21.820 1.00 0.00 H new ATOM 0 HD3 ARG A 125 10.065 -6.421 20.312 1.00 0.00 H new ATOM 0 HE ARG A 125 11.399 -4.509 20.423 1.00 0.00 H new ATOM 0 HH11 ARG A 125 8.738 -4.294 22.743 1.00 0.00 H new ATOM 0 HH12 ARG A 125 9.402 -2.866 23.544 1.00 0.00 H new ATOM 0 HH21 ARG A 125 12.239 -2.677 21.461 1.00 0.00 H new ATOM 0 HH22 ARG A 125 11.373 -1.957 22.822 1.00 0.00 H new ATOM 292 N VAL A 126 8.278 -4.711 15.844 1.00 0.00 N ATOM 293 CA VAL A 126 7.703 -3.774 14.912 1.00 0.00 C ATOM 294 C VAL A 126 8.006 -4.248 13.498 1.00 0.00 C ATOM 295 O VAL A 126 9.137 -4.615 13.173 1.00 0.00 O ATOM 296 CB VAL A 126 8.339 -2.384 15.102 1.00 0.00 C ATOM 297 CG1 VAL A 126 7.663 -1.358 14.205 1.00 0.00 C ATOM 298 CG2 VAL A 126 8.265 -1.958 16.561 1.00 0.00 C ATOM 0 H VAL A 126 9.240 -4.967 15.623 1.00 0.00 H new ATOM 0 HA VAL A 126 6.628 -3.711 15.081 1.00 0.00 H new ATOM 0 HB VAL A 126 9.389 -2.444 14.817 1.00 0.00 H new ATOM 0 HG11 VAL A 126 8.127 -0.383 14.354 1.00 0.00 H new ATOM 0 HG12 VAL A 126 7.774 -1.657 13.163 1.00 0.00 H new ATOM 0 HG13 VAL A 126 6.604 -1.298 14.455 1.00 0.00 H new ATOM 0 HG21 VAL A 126 8.719 -0.974 16.676 1.00 0.00 H new ATOM 0 HG22 VAL A 126 7.222 -1.916 16.875 1.00 0.00 H new ATOM 0 HG23 VAL A 126 8.801 -2.679 17.178 1.00 0.00 H new ATOM 308 N HIS A 127 7.003 -4.163 12.655 1.00 0.00 N ATOM 309 CA HIS A 127 7.130 -4.545 11.251 1.00 0.00 C ATOM 310 C HIS A 127 7.081 -3.314 10.351 1.00 0.00 C ATOM 311 O HIS A 127 6.222 -2.451 10.507 1.00 0.00 O ATOM 312 CB HIS A 127 5.974 -5.481 10.893 1.00 0.00 C ATOM 313 CG HIS A 127 5.634 -6.459 11.975 1.00 0.00 C ATOM 314 ND1 HIS A 127 6.581 -7.218 12.627 1.00 0.00 N ATOM 315 CD2 HIS A 127 4.443 -6.793 12.525 1.00 0.00 C ATOM 316 CE1 HIS A 127 5.989 -7.976 13.531 1.00 0.00 C ATOM 317 NE2 HIS A 127 4.691 -7.738 13.490 1.00 0.00 N ATOM 0 H HIS A 127 6.075 -3.829 12.914 1.00 0.00 H new ATOM 0 HA HIS A 127 8.087 -5.045 11.101 1.00 0.00 H new ATOM 0 HB2 HIS A 127 5.091 -4.883 10.665 1.00 0.00 H new ATOM 0 HB3 HIS A 127 6.230 -6.030 9.987 1.00 0.00 H new ATOM 0 HD2 HIS A 127 3.478 -6.391 12.255 1.00 0.00 H new ATOM 0 HE1 HIS A 127 6.483 -8.673 14.192 1.00 0.00 H new ATOM 0 HE2 HIS A 127 3.987 -8.183 14.079 1.00 0.00 H new ATOM 325 N LEU A 128 7.951 -3.294 9.350 1.00 0.00 N ATOM 326 CA LEU A 128 7.998 -2.232 8.376 1.00 0.00 C ATOM 327 C LEU A 128 7.955 -2.855 6.992 1.00 0.00 C ATOM 328 O LEU A 128 8.668 -3.819 6.705 1.00 0.00 O ATOM 329 CB LEU A 128 9.302 -1.450 8.551 1.00 0.00 C ATOM 330 CG LEU A 128 9.206 -0.229 9.468 1.00 0.00 C ATOM 331 CD1 LEU A 128 8.890 -0.657 10.893 1.00 0.00 C ATOM 332 CD2 LEU A 128 10.499 0.570 9.424 1.00 0.00 C ATOM 0 H LEU A 128 8.646 -4.024 9.197 1.00 0.00 H new ATOM 0 HA LEU A 128 7.155 -1.554 8.506 1.00 0.00 H new ATOM 0 HB2 LEU A 128 10.062 -2.124 8.947 1.00 0.00 H new ATOM 0 HB3 LEU A 128 9.646 -1.123 7.570 1.00 0.00 H new ATOM 0 HG LEU A 128 8.395 0.408 9.113 1.00 0.00 H new ATOM 0 HD11 LEU A 128 8.825 0.224 11.532 1.00 0.00 H new ATOM 0 HD12 LEU A 128 7.939 -1.189 10.911 1.00 0.00 H new ATOM 0 HD13 LEU A 128 9.679 -1.313 11.259 1.00 0.00 H new ATOM 0 HD21 LEU A 128 10.415 1.435 10.082 1.00 0.00 H new ATOM 0 HD22 LEU A 128 11.326 -0.058 9.755 1.00 0.00 H new ATOM 0 HD23 LEU A 128 10.684 0.906 8.404 1.00 0.00 H new ATOM 344 N LEU A 129 7.171 -2.257 6.123 1.00 0.00 N ATOM 345 CA LEU A 129 7.057 -2.718 4.761 1.00 0.00 C ATOM 346 C LEU A 129 7.617 -1.672 3.816 1.00 0.00 C ATOM 347 O LEU A 129 7.316 -0.484 3.916 1.00 0.00 O ATOM 348 CB LEU A 129 5.581 -2.966 4.443 1.00 0.00 C ATOM 349 CG LEU A 129 5.314 -4.122 3.478 1.00 0.00 C ATOM 350 CD1 LEU A 129 4.010 -4.823 3.830 1.00 0.00 C ATOM 351 CD2 LEU A 129 5.281 -3.620 2.043 1.00 0.00 C ATOM 0 H LEU A 129 6.598 -1.442 6.341 1.00 0.00 H new ATOM 0 HA LEU A 129 7.621 -3.643 4.637 1.00 0.00 H new ATOM 0 HB2 LEU A 129 5.052 -3.161 5.376 1.00 0.00 H new ATOM 0 HB3 LEU A 129 5.158 -2.055 4.021 1.00 0.00 H new ATOM 0 HG LEU A 129 6.126 -4.843 3.572 1.00 0.00 H new ATOM 0 HD11 LEU A 129 3.838 -5.642 3.132 1.00 0.00 H new ATOM 0 HD12 LEU A 129 4.071 -5.217 4.844 1.00 0.00 H new ATOM 0 HD13 LEU A 129 3.186 -4.112 3.766 1.00 0.00 H new ATOM 0 HD21 LEU A 129 5.090 -4.456 1.370 1.00 0.00 H new ATOM 0 HD22 LEU A 129 4.489 -2.879 1.935 1.00 0.00 H new ATOM 0 HD23 LEU A 129 6.240 -3.166 1.794 1.00 0.00 H new ATOM 363 N LYS A 130 8.368 -2.150 2.862 1.00 0.00 N ATOM 364 CA LYS A 130 8.962 -1.325 1.840 1.00 0.00 C ATOM 365 C LYS A 130 8.657 -1.937 0.484 1.00 0.00 C ATOM 366 O LYS A 130 8.814 -3.140 0.278 1.00 0.00 O ATOM 367 CB LYS A 130 10.476 -1.280 2.049 1.00 0.00 C ATOM 368 CG LYS A 130 11.118 0.013 1.572 1.00 0.00 C ATOM 369 CD LYS A 130 12.372 -0.253 0.755 1.00 0.00 C ATOM 370 CE LYS A 130 13.161 1.025 0.514 1.00 0.00 C ATOM 371 NZ LYS A 130 14.460 0.755 -0.164 1.00 0.00 N ATOM 0 H LYS A 130 8.590 -3.141 2.769 1.00 0.00 H new ATOM 0 HA LYS A 130 8.559 -0.314 1.890 1.00 0.00 H new ATOM 0 HB2 LYS A 130 10.692 -1.414 3.109 1.00 0.00 H new ATOM 0 HB3 LYS A 130 10.932 -2.118 1.522 1.00 0.00 H new ATOM 0 HG2 LYS A 130 10.403 0.574 0.970 1.00 0.00 H new ATOM 0 HG3 LYS A 130 11.368 0.634 2.432 1.00 0.00 H new ATOM 0 HD2 LYS A 130 13.000 -0.977 1.275 1.00 0.00 H new ATOM 0 HD3 LYS A 130 12.097 -0.698 -0.201 1.00 0.00 H new ATOM 0 HE2 LYS A 130 12.569 1.708 -0.095 1.00 0.00 H new ATOM 0 HE3 LYS A 130 13.345 1.523 1.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 14.968 1.651 -0.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 15.036 0.123 0.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 14.284 0.302 -1.084 1.00 0.00 H new ATOM 385 N CYS A 131 8.315 -1.088 -0.456 1.00 0.00 N ATOM 386 CA CYS A 131 8.054 -1.510 -1.809 1.00 0.00 C ATOM 387 C CYS A 131 8.996 -0.756 -2.716 1.00 0.00 C ATOM 388 O CYS A 131 9.144 0.472 -2.598 1.00 0.00 O ATOM 389 CB CYS A 131 6.602 -1.185 -2.173 1.00 0.00 C ATOM 390 SG CYS A 131 6.074 -1.828 -3.795 1.00 0.00 S ATOM 0 H CYS A 131 8.210 -0.085 -0.303 1.00 0.00 H new ATOM 0 HA CYS A 131 8.207 -2.584 -1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 131 5.947 -1.592 -1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 131 6.471 -0.103 -2.164 1.00 0.00 H new ATOM 0 HG CYS A 131 4.834 -1.503 -4.008 1.00 0.00 H new ATOM 395 N MET A 132 9.583 -1.478 -3.653 1.00 0.00 N ATOM 396 CA MET A 132 10.489 -0.880 -4.598 1.00 0.00 C ATOM 397 C MET A 132 9.878 -0.836 -5.984 1.00 0.00 C ATOM 398 O MET A 132 9.374 -1.837 -6.510 1.00 0.00 O ATOM 399 CB MET A 132 11.795 -1.674 -4.636 1.00 0.00 C ATOM 400 CG MET A 132 12.969 -0.890 -5.198 1.00 0.00 C ATOM 401 SD MET A 132 14.427 -1.916 -5.462 1.00 0.00 S ATOM 402 CE MET A 132 15.373 -1.544 -3.986 1.00 0.00 C ATOM 0 H MET A 132 9.444 -2.481 -3.774 1.00 0.00 H new ATOM 0 HA MET A 132 10.690 0.143 -4.279 1.00 0.00 H new ATOM 0 HB2 MET A 132 12.039 -2.003 -3.626 1.00 0.00 H new ATOM 0 HB3 MET A 132 11.647 -2.571 -5.237 1.00 0.00 H new ATOM 0 HG2 MET A 132 12.676 -0.432 -6.143 1.00 0.00 H new ATOM 0 HG3 MET A 132 13.219 -0.079 -4.515 1.00 0.00 H new ATOM 0 HE1 MET A 132 16.307 -2.105 -4.002 1.00 0.00 H new ATOM 0 HE2 MET A 132 15.591 -0.477 -3.953 1.00 0.00 H new ATOM 0 HE3 MET A 132 14.797 -1.824 -3.104 1.00 0.00 H new ATOM 412 N ALA A 133 9.976 0.362 -6.546 1.00 0.00 N ATOM 413 CA ALA A 133 9.480 0.705 -7.882 1.00 0.00 C ATOM 414 C ALA A 133 8.652 1.972 -7.784 1.00 0.00 C ATOM 415 O ALA A 133 8.718 2.853 -8.642 1.00 0.00 O ATOM 416 CB ALA A 133 8.655 -0.413 -8.493 1.00 0.00 C ATOM 0 H ALA A 133 10.417 1.151 -6.073 1.00 0.00 H new ATOM 0 HA ALA A 133 10.338 0.859 -8.537 1.00 0.00 H new ATOM 0 HB1 ALA A 133 8.310 -0.112 -9.482 1.00 0.00 H new ATOM 0 HB2 ALA A 133 9.267 -1.311 -8.580 1.00 0.00 H new ATOM 0 HB3 ALA A 133 7.795 -0.620 -7.856 1.00 0.00 H new ATOM 422 N CYS A 134 7.892 2.058 -6.700 1.00 0.00 N ATOM 423 CA CYS A 134 7.055 3.212 -6.426 1.00 0.00 C ATOM 424 C CYS A 134 7.610 3.985 -5.229 1.00 0.00 C ATOM 425 O CYS A 134 7.152 5.084 -4.921 1.00 0.00 O ATOM 426 CB CYS A 134 5.616 2.770 -6.147 1.00 0.00 C ATOM 427 SG CYS A 134 5.404 1.861 -4.578 1.00 0.00 S ATOM 0 H CYS A 134 7.840 1.329 -5.988 1.00 0.00 H new ATOM 0 HA CYS A 134 7.055 3.863 -7.300 1.00 0.00 H new ATOM 0 HB2 CYS A 134 4.973 3.650 -6.134 1.00 0.00 H new ATOM 0 HB3 CYS A 134 5.276 2.139 -6.968 1.00 0.00 H new ATOM 0 HG CYS A 134 5.726 0.614 -4.752 1.00 0.00 H new ATOM 432 N GLY A 135 8.597 3.390 -4.550 1.00 0.00 N ATOM 433 CA GLY A 135 9.191 4.025 -3.391 1.00 0.00 C ATOM 434 C GLY A 135 8.161 4.324 -2.328 1.00 0.00 C ATOM 435 O GLY A 135 7.875 5.486 -2.043 1.00 0.00 O ATOM 0 H GLY A 135 8.991 2.480 -4.787 1.00 0.00 H new ATOM 0 HA2 GLY A 135 9.963 3.377 -2.977 1.00 0.00 H new ATOM 0 HA3 GLY A 135 9.680 4.951 -3.694 1.00 0.00 H new ATOM 439 N ALA A 136 7.581 3.275 -1.753 1.00 0.00 N ATOM 440 CA ALA A 136 6.553 3.459 -0.730 1.00 0.00 C ATOM 441 C ALA A 136 6.958 2.816 0.590 1.00 0.00 C ATOM 442 O ALA A 136 7.404 1.670 0.621 1.00 0.00 O ATOM 443 CB ALA A 136 5.260 2.835 -1.231 1.00 0.00 C ATOM 0 H ALA A 136 7.799 2.303 -1.972 1.00 0.00 H new ATOM 0 HA ALA A 136 6.421 4.526 -0.549 1.00 0.00 H new ATOM 0 HB1 ALA A 136 4.480 2.962 -0.480 1.00 0.00 H new ATOM 0 HB2 ALA A 136 4.956 3.323 -2.157 1.00 0.00 H new ATOM 0 HB3 ALA A 136 5.416 1.772 -1.415 1.00 0.00 H new