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= 0.236 USER MOD Set 1.2: A 134 CYS SG : rot 90:sc= 0.249 USER MOD Single : A 122 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 127 HIS : no HD1:sc= 0 X(o=0,f=-0.12) 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 11.789 -5.723 9.487 1.00 0.00 N ATOM 225 CA LYS A 122 11.304 -5.462 10.839 1.00 0.00 C ATOM 226 C LYS A 122 12.473 -5.225 11.788 1.00 0.00 C ATOM 227 O LYS A 122 13.444 -5.982 11.797 1.00 0.00 O ATOM 228 CB LYS A 122 10.500 -6.672 11.315 1.00 0.00 C ATOM 229 CG LYS A 122 11.268 -7.983 11.236 1.00 0.00 C ATOM 230 CD LYS A 122 11.573 -8.540 12.618 1.00 0.00 C ATOM 231 CE LYS A 122 10.719 -9.759 12.929 1.00 0.00 C ATOM 232 NZ LYS A 122 9.358 -9.380 13.399 1.00 0.00 N ATOM 0 HA LYS A 122 10.677 -4.571 10.830 1.00 0.00 H new ATOM 0 HB2 LYS A 122 10.186 -6.506 12.345 1.00 0.00 H new ATOM 0 HB3 LYS A 122 9.594 -6.755 10.715 1.00 0.00 H new ATOM 0 HG2 LYS A 122 10.687 -8.711 10.670 1.00 0.00 H new ATOM 0 HG3 LYS A 122 12.200 -7.827 10.693 1.00 0.00 H new ATOM 0 HD2 LYS A 122 12.628 -8.808 12.678 1.00 0.00 H new ATOM 0 HD3 LYS A 122 11.397 -7.770 13.369 1.00 0.00 H new ATOM 0 HE2 LYS A 122 10.635 -10.380 12.037 1.00 0.00 H new ATOM 0 HE3 LYS A 122 11.211 -10.362 13.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 8.808 -10.240 13.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 9.436 -8.809 14.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 8.878 -8.827 12.661 1.00 0.00 H new ATOM 246 N GLU A 123 12.340 -4.212 12.640 1.00 0.00 N ATOM 247 CA GLU A 123 13.371 -3.903 13.628 1.00 0.00 C ATOM 248 C GLU A 123 12.726 -3.749 14.999 1.00 0.00 C ATOM 249 O GLU A 123 11.707 -3.069 15.130 1.00 0.00 O ATOM 250 CB GLU A 123 14.049 -2.587 13.237 1.00 0.00 C ATOM 251 CG GLU A 123 15.566 -2.673 13.204 1.00 0.00 C ATOM 252 CD GLU A 123 16.202 -2.237 14.509 1.00 0.00 C ATOM 253 OE1 GLU A 123 16.231 -1.019 14.779 1.00 0.00 O ATOM 254 OE2 GLU A 123 16.671 -3.117 15.262 1.00 0.00 O ATOM 0 H GLU A 123 11.530 -3.592 12.667 1.00 0.00 H new ATOM 0 HA GLU A 123 14.107 -4.706 13.662 1.00 0.00 H new ATOM 0 HB2 GLU A 123 13.689 -2.280 12.255 1.00 0.00 H new ATOM 0 HB3 GLU A 123 13.752 -1.811 13.943 1.00 0.00 H new ATOM 0 HG2 GLU A 123 15.864 -3.698 12.984 1.00 0.00 H new ATOM 0 HG3 GLU A 123 15.944 -2.050 12.394 1.00 0.00 H new ATOM 261 N GLY A 124 13.341 -4.307 16.032 1.00 0.00 N ATOM 262 CA GLY A 124 12.797 -4.160 17.375 1.00 0.00 C ATOM 263 C GLY A 124 11.374 -4.692 17.503 1.00 0.00 C ATOM 264 O GLY A 124 11.140 -5.891 17.356 1.00 0.00 O ATOM 0 H GLY A 124 14.199 -4.855 15.970 1.00 0.00 H new ATOM 0 HA2 GLY A 124 13.440 -4.685 18.081 1.00 0.00 H new ATOM 0 HA3 GLY A 124 12.811 -3.106 17.654 1.00 0.00 H new ATOM 268 N ARG A 125 10.421 -3.797 17.789 1.00 0.00 N ATOM 269 CA ARG A 125 9.017 -4.191 17.951 1.00 0.00 C ATOM 270 C ARG A 125 8.100 -3.433 16.987 1.00 0.00 C ATOM 271 O ARG A 125 6.916 -3.237 17.262 1.00 0.00 O ATOM 272 CB ARG A 125 8.566 -3.949 19.392 1.00 0.00 C ATOM 273 CG ARG A 125 7.465 -4.892 19.851 1.00 0.00 C ATOM 274 CD ARG A 125 8.035 -6.092 20.591 1.00 0.00 C ATOM 275 NE ARG A 125 8.662 -7.049 19.682 1.00 0.00 N ATOM 276 CZ ARG A 125 7.981 -7.906 18.923 1.00 0.00 C ATOM 277 NH1 ARG A 125 6.654 -7.926 18.959 1.00 0.00 N ATOM 278 NH2 ARG A 125 8.629 -8.744 18.126 1.00 0.00 N ATOM 0 H ARG A 125 10.595 -2.800 17.913 1.00 0.00 H new ATOM 0 HA ARG A 125 8.944 -5.253 17.718 1.00 0.00 H new ATOM 0 HB2 ARG A 125 9.424 -4.056 20.055 1.00 0.00 H new ATOM 0 HB3 ARG A 125 8.216 -2.921 19.487 1.00 0.00 H new ATOM 0 HG2 ARG A 125 6.773 -4.357 20.501 1.00 0.00 H new ATOM 0 HG3 ARG A 125 6.893 -5.233 18.988 1.00 0.00 H new ATOM 0 HD2 ARG A 125 8.769 -5.752 21.322 1.00 0.00 H new ATOM 0 HD3 ARG A 125 7.238 -6.588 21.146 1.00 0.00 H new ATOM 0 HE ARG A 125 9.680 -7.061 19.625 1.00 0.00 H new ATOM 0 HH11 ARG A 125 6.151 -7.283 19.570 1.00 0.00 H new ATOM 0 HH12 ARG A 125 6.138 -8.584 18.376 1.00 0.00 H new ATOM 0 HH21 ARG A 125 9.648 -8.732 18.094 1.00 0.00 H new ATOM 0 HH22 ARG A 125 8.108 -9.401 17.545 1.00 0.00 H new ATOM 292 N VAL A 126 8.659 -3.017 15.860 1.00 0.00 N ATOM 293 CA VAL A 126 7.939 -2.294 14.842 1.00 0.00 C ATOM 294 C VAL A 126 8.238 -2.926 13.490 1.00 0.00 C ATOM 295 O VAL A 126 9.389 -3.201 13.152 1.00 0.00 O ATOM 296 CB VAL A 126 8.405 -0.826 14.807 1.00 0.00 C ATOM 297 CG1 VAL A 126 7.557 -0.019 13.836 1.00 0.00 C ATOM 298 CG2 VAL A 126 8.363 -0.215 16.201 1.00 0.00 C ATOM 0 H VAL A 126 9.640 -3.178 15.631 1.00 0.00 H new ATOM 0 HA VAL A 126 6.872 -2.333 15.061 1.00 0.00 H new ATOM 0 HB VAL A 126 9.437 -0.802 14.458 1.00 0.00 H new ATOM 0 HG11 VAL A 126 7.901 1.015 13.825 1.00 0.00 H new ATOM 0 HG12 VAL A 126 7.647 -0.442 12.836 1.00 0.00 H new ATOM 0 HG13 VAL A 126 6.514 -0.051 14.151 1.00 0.00 H new ATOM 0 HG21 VAL A 126 8.696 0.822 16.154 1.00 0.00 H new ATOM 0 HG22 VAL A 126 7.343 -0.252 16.584 1.00 0.00 H new ATOM 0 HG23 VAL A 126 9.020 -0.777 16.865 1.00 0.00 H new ATOM 308 N HIS A 127 7.197 -3.082 12.705 1.00 0.00 N ATOM 309 CA HIS A 127 7.312 -3.641 11.361 1.00 0.00 C ATOM 310 C HIS A 127 7.071 -2.566 10.305 1.00 0.00 C ATOM 311 O HIS A 127 6.116 -1.797 10.387 1.00 0.00 O ATOM 312 CB HIS A 127 6.273 -4.755 11.205 1.00 0.00 C ATOM 313 CG HIS A 127 6.103 -5.596 12.432 1.00 0.00 C ATOM 314 ND1 HIS A 127 7.166 -6.131 13.129 1.00 0.00 N ATOM 315 CD2 HIS A 127 4.988 -5.989 13.092 1.00 0.00 C ATOM 316 CE1 HIS A 127 6.712 -6.817 14.162 1.00 0.00 C ATOM 317 NE2 HIS A 127 5.393 -6.745 14.162 1.00 0.00 N ATOM 0 H HIS A 127 6.246 -2.828 12.971 1.00 0.00 H new ATOM 0 HA HIS A 127 8.318 -4.037 11.222 1.00 0.00 H new ATOM 0 HB2 HIS A 127 5.313 -4.310 10.944 1.00 0.00 H new ATOM 0 HB3 HIS A 127 6.563 -5.397 10.373 1.00 0.00 H new ATOM 0 HD2 HIS A 127 3.969 -5.751 12.825 1.00 0.00 H new ATOM 0 HE1 HIS A 127 7.316 -7.347 14.884 1.00 0.00 H new ATOM 0 HE2 HIS A 127 4.776 -7.181 14.847 1.00 0.00 H new ATOM 325 N LEU A 128 7.896 -2.589 9.264 1.00 0.00 N ATOM 326 CA LEU A 128 7.775 -1.678 8.152 1.00 0.00 C ATOM 327 C LEU A 128 7.762 -2.484 6.862 1.00 0.00 C ATOM 328 O LEU A 128 8.580 -3.381 6.661 1.00 0.00 O ATOM 329 CB LEU A 128 8.974 -0.726 8.155 1.00 0.00 C ATOM 330 CG LEU A 128 8.625 0.755 8.000 1.00 0.00 C ATOM 331 CD1 LEU A 128 8.151 1.333 9.324 1.00 0.00 C ATOM 332 CD2 LEU A 128 9.824 1.532 7.476 1.00 0.00 C ATOM 0 H LEU A 128 8.670 -3.248 9.176 1.00 0.00 H new ATOM 0 HA LEU A 128 6.855 -1.100 8.233 1.00 0.00 H new ATOM 0 HB2 LEU A 128 9.522 -0.859 9.088 1.00 0.00 H new ATOM 0 HB3 LEU A 128 9.647 -1.011 7.347 1.00 0.00 H new ATOM 0 HG LEU A 128 7.814 0.844 7.277 1.00 0.00 H new ATOM 0 HD11 LEU A 128 7.907 2.387 9.194 1.00 0.00 H new ATOM 0 HD12 LEU A 128 7.265 0.794 9.660 1.00 0.00 H new ATOM 0 HD13 LEU A 128 8.941 1.232 10.069 1.00 0.00 H new ATOM 0 HD21 LEU A 128 9.558 2.584 7.372 1.00 0.00 H new ATOM 0 HD22 LEU A 128 10.654 1.435 8.175 1.00 0.00 H new ATOM 0 HD23 LEU A 128 10.119 1.134 6.505 1.00 0.00 H new ATOM 344 N LEU A 129 6.880 -2.098 5.968 1.00 0.00 N ATOM 345 CA LEU A 129 6.769 -2.728 4.677 1.00 0.00 C ATOM 346 C LEU A 129 7.220 -1.755 3.605 1.00 0.00 C ATOM 347 O LEU A 129 6.827 -0.589 3.587 1.00 0.00 O ATOM 348 CB LEU A 129 5.310 -3.122 4.440 1.00 0.00 C ATOM 349 CG LEU A 129 5.095 -4.207 3.383 1.00 0.00 C ATOM 350 CD1 LEU A 129 3.987 -5.157 3.808 1.00 0.00 C ATOM 351 CD2 LEU A 129 4.774 -3.581 2.034 1.00 0.00 C ATOM 0 H LEU A 129 6.219 -1.336 6.119 1.00 0.00 H new ATOM 0 HA LEU A 129 7.397 -3.618 4.640 1.00 0.00 H new ATOM 0 HB2 LEU A 129 4.885 -3.466 5.383 1.00 0.00 H new ATOM 0 HB3 LEU A 129 4.753 -2.233 4.144 1.00 0.00 H new ATOM 0 HG LEU A 129 6.018 -4.779 3.286 1.00 0.00 H new ATOM 0 HD11 LEU A 129 3.850 -5.921 3.043 1.00 0.00 H new ATOM 0 HD12 LEU A 129 4.257 -5.632 4.751 1.00 0.00 H new ATOM 0 HD13 LEU A 129 3.059 -4.600 3.935 1.00 0.00 H new ATOM 0 HD21 LEU A 129 4.624 -4.367 1.294 1.00 0.00 H new ATOM 0 HD22 LEU A 129 3.866 -2.983 2.117 1.00 0.00 H new ATOM 0 HD23 LEU A 129 5.601 -2.943 1.723 1.00 0.00 H new ATOM 363 N LYS A 130 7.987 -2.272 2.685 1.00 0.00 N ATOM 364 CA LYS A 130 8.489 -1.514 1.567 1.00 0.00 C ATOM 365 C LYS A 130 8.211 -2.274 0.281 1.00 0.00 C ATOM 366 O LYS A 130 8.463 -3.474 0.180 1.00 0.00 O ATOM 367 CB LYS A 130 9.997 -1.323 1.729 1.00 0.00 C ATOM 368 CG LYS A 130 10.369 -0.192 2.676 1.00 0.00 C ATOM 369 CD LYS A 130 11.313 0.803 2.019 1.00 0.00 C ATOM 370 CE LYS A 130 11.891 1.776 3.034 1.00 0.00 C ATOM 371 NZ LYS A 130 12.326 3.049 2.398 1.00 0.00 N ATOM 0 H LYS A 130 8.287 -3.247 2.689 1.00 0.00 H new ATOM 0 HA LYS A 130 7.998 -0.542 1.529 1.00 0.00 H new ATOM 0 HB2 LYS A 130 10.435 -2.251 2.095 1.00 0.00 H new ATOM 0 HB3 LYS A 130 10.437 -1.127 0.751 1.00 0.00 H new ATOM 0 HG2 LYS A 130 9.465 0.323 3.000 1.00 0.00 H new ATOM 0 HG3 LYS A 130 10.839 -0.604 3.569 1.00 0.00 H new ATOM 0 HD2 LYS A 130 12.123 0.266 1.526 1.00 0.00 H new ATOM 0 HD3 LYS A 130 10.780 1.356 1.246 1.00 0.00 H new ATOM 0 HE2 LYS A 130 11.144 1.989 3.799 1.00 0.00 H new ATOM 0 HE3 LYS A 130 12.740 1.313 3.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 12.714 3.685 3.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 13.057 2.849 1.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 11.511 3.504 1.939 1.00 0.00 H new ATOM 385 N CYS A 131 7.784 -1.544 -0.720 1.00 0.00 N ATOM 386 CA CYS A 131 7.534 -2.095 -2.024 1.00 0.00 C ATOM 387 C CYS A 131 8.440 -1.387 -2.998 1.00 0.00 C ATOM 388 O CYS A 131 8.538 -0.148 -2.983 1.00 0.00 O ATOM 389 CB CYS A 131 6.070 -1.855 -2.401 1.00 0.00 C ATOM 390 SG CYS A 131 5.602 -2.518 -4.035 1.00 0.00 S ATOM 0 H CYS A 131 7.600 -0.543 -0.649 1.00 0.00 H new ATOM 0 HA CYS A 131 7.727 -3.168 -2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 131 5.432 -2.307 -1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 131 5.873 -0.783 -2.386 1.00 0.00 H new ATOM 0 HG CYS A 131 4.347 -2.267 -4.262 1.00 0.00 H new ATOM 395 N MET A 132 9.050 -2.163 -3.878 1.00 0.00 N ATOM 396 CA MET A 132 9.925 -1.605 -4.877 1.00 0.00 C ATOM 397 C MET A 132 9.292 -1.692 -6.248 1.00 0.00 C ATOM 398 O MET A 132 8.812 -2.744 -6.678 1.00 0.00 O ATOM 399 CB MET A 132 11.257 -2.356 -4.873 1.00 0.00 C ATOM 400 CG MET A 132 12.213 -1.890 -3.786 1.00 0.00 C ATOM 401 SD MET A 132 13.618 -3.001 -3.578 1.00 0.00 S ATOM 402 CE MET A 132 14.240 -2.463 -1.987 1.00 0.00 C ATOM 0 H MET A 132 8.951 -3.178 -3.915 1.00 0.00 H new ATOM 0 HA MET A 132 10.099 -0.555 -4.641 1.00 0.00 H new ATOM 0 HB2 MET A 132 11.064 -3.421 -4.744 1.00 0.00 H new ATOM 0 HB3 MET A 132 11.737 -2.234 -5.844 1.00 0.00 H new ATOM 0 HG2 MET A 132 12.576 -0.892 -4.030 1.00 0.00 H new ATOM 0 HG3 MET A 132 11.674 -1.811 -2.842 1.00 0.00 H new ATOM 0 HE1 MET A 132 15.113 -3.057 -1.718 1.00 0.00 H new ATOM 0 HE2 MET A 132 14.520 -1.411 -2.043 1.00 0.00 H new ATOM 0 HE3 MET A 132 13.466 -2.593 -1.231 1.00 0.00 H new ATOM 412 N ALA A 133 9.334 -0.548 -6.910 1.00 0.00 N ATOM 413 CA ALA A 133 8.794 -0.347 -8.259 1.00 0.00 C ATOM 414 C ALA A 133 7.867 0.851 -8.226 1.00 0.00 C ATOM 415 O ALA A 133 7.849 1.679 -9.137 1.00 0.00 O ATOM 416 CB ALA A 133 8.053 -1.574 -8.774 1.00 0.00 C ATOM 0 H ALA A 133 9.755 0.295 -6.519 1.00 0.00 H new ATOM 0 HA ALA A 133 9.624 -0.174 -8.944 1.00 0.00 H new ATOM 0 HB1 ALA A 133 7.672 -1.375 -9.776 1.00 0.00 H new ATOM 0 HB2 ALA A 133 8.735 -2.424 -8.807 1.00 0.00 H new ATOM 0 HB3 ALA A 133 7.221 -1.802 -8.108 1.00 0.00 H new ATOM 422 N CYS A 134 7.121 0.939 -7.134 1.00 0.00 N ATOM 423 CA CYS A 134 6.199 2.036 -6.905 1.00 0.00 C ATOM 424 C CYS A 134 6.766 2.957 -5.825 1.00 0.00 C ATOM 425 O CYS A 134 6.305 4.085 -5.650 1.00 0.00 O ATOM 426 CB CYS A 134 4.823 1.508 -6.478 1.00 0.00 C ATOM 427 SG CYS A 134 4.505 -0.235 -6.920 1.00 0.00 S ATOM 0 H CYS A 134 7.140 0.250 -6.382 1.00 0.00 H new ATOM 0 HA CYS A 134 6.076 2.594 -7.833 1.00 0.00 H new ATOM 0 HB2 CYS A 134 4.725 1.619 -5.398 1.00 0.00 H new ATOM 0 HB3 CYS A 134 4.053 2.131 -6.933 1.00 0.00 H new ATOM 0 HG CYS A 134 4.899 -1.007 -5.951 1.00 0.00 H new ATOM 432 N GLY A 135 7.770 2.457 -5.099 1.00 0.00 N ATOM 433 CA GLY A 135 8.388 3.232 -4.043 1.00 0.00 C ATOM 434 C GLY A 135 7.390 3.629 -2.983 1.00 0.00 C ATOM 435 O GLY A 135 7.067 4.808 -2.840 1.00 0.00 O ATOM 0 H GLY A 135 8.163 1.525 -5.229 1.00 0.00 H new ATOM 0 HA2 GLY A 135 9.190 2.651 -3.588 1.00 0.00 H new ATOM 0 HA3 GLY A 135 8.843 4.127 -4.467 1.00 0.00 H new ATOM 439 N ALA A 136 6.881 2.646 -2.247 1.00 0.00 N ATOM 440 CA ALA A 136 5.888 2.938 -1.209 1.00 0.00 C ATOM 441 C ALA A 136 6.292 2.347 0.137 1.00 0.00 C ATOM 442 O ALA A 136 6.677 1.184 0.220 1.00 0.00 O ATOM 443 CB ALA A 136 4.553 2.355 -1.645 1.00 0.00 C ATOM 0 H ALA A 136 7.129 1.661 -2.343 1.00 0.00 H new ATOM 0 HA ALA A 136 5.816 4.018 -1.084 1.00 0.00 H new ATOM 0 HB1 ALA A 136 3.800 2.562 -0.885 1.00 0.00 H new ATOM 0 HB2 ALA A 136 4.249 2.807 -2.589 1.00 0.00 H new ATOM 0 HB3 ALA A 136 4.651 1.277 -1.774 1.00 0.00 H new