USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 117 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= 0.057 USER MOD Set 1.2: A 134 CYS SG : rot -79:sc= 0.0602 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=-0.21) 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 11.416 -6.032 9.639 1.00 0.00 N ATOM 225 CA LYS A 122 11.023 -5.659 10.994 1.00 0.00 C ATOM 226 C LYS A 122 12.243 -5.590 11.907 1.00 0.00 C ATOM 227 O LYS A 122 13.079 -6.494 11.916 1.00 0.00 O ATOM 228 CB LYS A 122 10.043 -6.707 11.527 1.00 0.00 C ATOM 229 CG LYS A 122 10.562 -8.133 11.435 1.00 0.00 C ATOM 230 CD LYS A 122 10.223 -8.766 10.095 1.00 0.00 C ATOM 231 CE LYS A 122 11.244 -9.823 9.706 1.00 0.00 C ATOM 232 NZ LYS A 122 10.864 -10.531 8.453 1.00 0.00 N ATOM 0 HA LYS A 122 10.552 -4.676 10.974 1.00 0.00 H new ATOM 0 HB2 LYS A 122 9.813 -6.480 12.568 1.00 0.00 H new ATOM 0 HB3 LYS A 122 9.108 -6.633 10.971 1.00 0.00 H new ATOM 0 HG2 LYS A 122 11.643 -8.137 11.577 1.00 0.00 H new ATOM 0 HG3 LYS A 122 10.132 -8.730 12.239 1.00 0.00 H new ATOM 0 HD2 LYS A 122 9.232 -9.216 10.144 1.00 0.00 H new ATOM 0 HD3 LYS A 122 10.185 -7.995 9.326 1.00 0.00 H new ATOM 0 HE2 LYS A 122 12.219 -9.354 9.576 1.00 0.00 H new ATOM 0 HE3 LYS A 122 11.343 -10.546 10.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 11.587 -11.243 8.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 9.945 -11.000 8.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 10.794 -9.845 7.674 1.00 0.00 H new ATOM 246 N GLU A 123 12.298 -4.547 12.729 1.00 0.00 N ATOM 247 CA GLU A 123 13.392 -4.383 13.684 1.00 0.00 C ATOM 248 C GLU A 123 12.821 -4.092 15.064 1.00 0.00 C ATOM 249 O GLU A 123 11.929 -3.255 15.201 1.00 0.00 O ATOM 250 CB GLU A 123 14.258 -3.203 13.241 1.00 0.00 C ATOM 251 CG GLU A 123 15.686 -3.270 13.758 1.00 0.00 C ATOM 252 CD GLU A 123 15.953 -2.267 14.864 1.00 0.00 C ATOM 253 OE1 GLU A 123 16.116 -1.069 14.552 1.00 0.00 O ATOM 254 OE2 GLU A 123 15.999 -2.681 16.042 1.00 0.00 O ATOM 0 H GLU A 123 11.600 -3.803 12.754 1.00 0.00 H new ATOM 0 HA GLU A 123 13.989 -5.294 13.723 1.00 0.00 H new ATOM 0 HB2 GLU A 123 14.276 -3.165 12.152 1.00 0.00 H new ATOM 0 HB3 GLU A 123 13.799 -2.276 13.585 1.00 0.00 H new ATOM 0 HG2 GLU A 123 15.888 -4.275 14.128 1.00 0.00 H new ATOM 0 HG3 GLU A 123 16.376 -3.089 12.934 1.00 0.00 H new ATOM 261 N GLY A 124 13.370 -4.715 16.098 1.00 0.00 N ATOM 262 CA GLY A 124 12.896 -4.450 17.448 1.00 0.00 C ATOM 263 C GLY A 124 11.421 -4.781 17.635 1.00 0.00 C ATOM 264 O GLY A 124 11.033 -5.949 17.589 1.00 0.00 O ATOM 0 H GLY A 124 14.128 -5.394 16.031 1.00 0.00 H new ATOM 0 HA2 GLY A 124 13.486 -5.032 18.156 1.00 0.00 H new ATOM 0 HA3 GLY A 124 13.060 -3.399 17.685 1.00 0.00 H new ATOM 268 N ARG A 125 10.596 -3.753 17.858 1.00 0.00 N ATOM 269 CA ARG A 125 9.158 -3.950 18.064 1.00 0.00 C ATOM 270 C ARG A 125 8.327 -3.092 17.107 1.00 0.00 C ATOM 271 O ARG A 125 7.190 -2.727 17.408 1.00 0.00 O ATOM 272 CB ARG A 125 8.783 -3.622 19.511 1.00 0.00 C ATOM 273 CG ARG A 125 7.594 -4.417 20.025 1.00 0.00 C ATOM 274 CD ARG A 125 7.770 -4.802 21.485 1.00 0.00 C ATOM 275 NE ARG A 125 8.661 -5.949 21.645 1.00 0.00 N ATOM 276 CZ ARG A 125 8.895 -6.549 22.810 1.00 0.00 C ATOM 277 NH1 ARG A 125 8.307 -6.116 23.918 1.00 0.00 N ATOM 278 NH2 ARG A 125 9.719 -7.586 22.867 1.00 0.00 N ATOM 0 H ARG A 125 10.898 -2.780 17.900 1.00 0.00 H new ATOM 0 HA ARG A 125 8.936 -4.997 17.857 1.00 0.00 H new ATOM 0 HB2 ARG A 125 9.643 -3.814 20.153 1.00 0.00 H new ATOM 0 HB3 ARG A 125 8.559 -2.558 19.588 1.00 0.00 H new ATOM 0 HG2 ARG A 125 6.684 -3.828 19.910 1.00 0.00 H new ATOM 0 HG3 ARG A 125 7.469 -5.317 19.423 1.00 0.00 H new ATOM 0 HD2 ARG A 125 8.170 -3.952 22.038 1.00 0.00 H new ATOM 0 HD3 ARG A 125 6.797 -5.035 21.918 1.00 0.00 H new ATOM 0 HE ARG A 125 9.131 -6.311 20.815 1.00 0.00 H new ATOM 0 HH11 ARG A 125 7.672 -5.319 23.880 1.00 0.00 H new ATOM 0 HH12 ARG A 125 8.490 -6.580 24.808 1.00 0.00 H new ATOM 0 HH21 ARG A 125 10.173 -7.924 22.018 1.00 0.00 H new ATOM 0 HH22 ARG A 125 9.899 -8.046 23.759 1.00 0.00 H new ATOM 292 N VAL A 126 8.905 -2.782 15.955 1.00 0.00 N ATOM 293 CA VAL A 126 8.262 -1.987 14.940 1.00 0.00 C ATOM 294 C VAL A 126 8.430 -2.680 13.596 1.00 0.00 C ATOM 295 O VAL A 126 9.521 -3.119 13.231 1.00 0.00 O ATOM 296 CB VAL A 126 8.924 -0.599 14.859 1.00 0.00 C ATOM 297 CG1 VAL A 126 8.182 0.291 13.874 1.00 0.00 C ATOM 298 CG2 VAL A 126 8.981 0.047 16.234 1.00 0.00 C ATOM 0 H VAL A 126 9.846 -3.084 15.704 1.00 0.00 H new ATOM 0 HA VAL A 126 7.207 -1.874 15.188 1.00 0.00 H new ATOM 0 HB VAL A 126 9.945 -0.725 14.500 1.00 0.00 H new ATOM 0 HG11 VAL A 126 8.665 1.267 13.831 1.00 0.00 H new ATOM 0 HG12 VAL A 126 8.200 -0.167 12.885 1.00 0.00 H new ATOM 0 HG13 VAL A 126 7.149 0.411 14.199 1.00 0.00 H new ATOM 0 HG21 VAL A 126 9.452 1.027 16.156 1.00 0.00 H new ATOM 0 HG22 VAL A 126 7.970 0.160 16.625 1.00 0.00 H new ATOM 0 HG23 VAL A 126 9.562 -0.582 16.908 1.00 0.00 H new ATOM 308 N HIS A 127 7.353 -2.701 12.845 1.00 0.00 N ATOM 309 CA HIS A 127 7.343 -3.295 11.513 1.00 0.00 C ATOM 310 C HIS A 127 7.225 -2.214 10.443 1.00 0.00 C ATOM 311 O HIS A 127 6.397 -1.313 10.541 1.00 0.00 O ATOM 312 CB HIS A 127 6.149 -4.247 11.411 1.00 0.00 C ATOM 313 CG HIS A 127 5.909 -5.045 12.656 1.00 0.00 C ATOM 314 ND1 HIS A 127 6.912 -5.712 13.327 1.00 0.00 N ATOM 315 CD2 HIS A 127 4.774 -5.273 13.356 1.00 0.00 C ATOM 316 CE1 HIS A 127 6.403 -6.316 14.386 1.00 0.00 C ATOM 317 NE2 HIS A 127 5.108 -6.065 14.426 1.00 0.00 N ATOM 0 H HIS A 127 6.456 -2.309 13.133 1.00 0.00 H new ATOM 0 HA HIS A 127 8.276 -3.836 11.354 1.00 0.00 H new ATOM 0 HB2 HIS A 127 5.253 -3.670 11.181 1.00 0.00 H new ATOM 0 HB3 HIS A 127 6.310 -4.930 10.577 1.00 0.00 H new ATOM 0 HD2 HIS A 127 3.789 -4.901 13.117 1.00 0.00 H new ATOM 0 HE1 HIS A 127 6.953 -6.914 15.098 1.00 0.00 H new ATOM 0 HE2 HIS A 127 4.460 -6.405 15.137 1.00 0.00 H new ATOM 326 N LEU A 128 8.000 -2.369 9.377 1.00 0.00 N ATOM 327 CA LEU A 128 7.970 -1.465 8.255 1.00 0.00 C ATOM 328 C LEU A 128 7.787 -2.275 6.984 1.00 0.00 C ATOM 329 O LEU A 128 8.456 -3.285 6.768 1.00 0.00 O ATOM 330 CB LEU A 128 9.293 -0.700 8.194 1.00 0.00 C ATOM 331 CG LEU A 128 9.390 0.500 9.137 1.00 0.00 C ATOM 332 CD1 LEU A 128 10.843 0.796 9.476 1.00 0.00 C ATOM 333 CD2 LEU A 128 8.726 1.720 8.516 1.00 0.00 C ATOM 0 H LEU A 128 8.668 -3.133 9.275 1.00 0.00 H new ATOM 0 HA LEU A 128 7.149 -0.756 8.361 1.00 0.00 H new ATOM 0 HB2 LEU A 128 10.105 -1.390 8.423 1.00 0.00 H new ATOM 0 HB3 LEU A 128 9.448 -0.354 7.172 1.00 0.00 H new ATOM 0 HG LEU A 128 8.865 0.256 10.061 1.00 0.00 H new ATOM 0 HD11 LEU A 128 10.893 1.653 10.148 1.00 0.00 H new ATOM 0 HD12 LEU A 128 11.287 -0.072 9.962 1.00 0.00 H new ATOM 0 HD13 LEU A 128 11.392 1.020 8.561 1.00 0.00 H new ATOM 0 HD21 LEU A 128 8.804 2.565 9.200 1.00 0.00 H new ATOM 0 HD22 LEU A 128 9.223 1.966 7.577 1.00 0.00 H new ATOM 0 HD23 LEU A 128 7.675 1.504 8.325 1.00 0.00 H new ATOM 345 N LEU A 129 6.938 -1.775 6.117 1.00 0.00 N ATOM 346 CA LEU A 129 6.685 -2.397 4.842 1.00 0.00 C ATOM 347 C LEU A 129 7.272 -1.532 3.745 1.00 0.00 C ATOM 348 O LEU A 129 7.087 -0.316 3.716 1.00 0.00 O ATOM 349 CB LEU A 129 5.175 -2.534 4.646 1.00 0.00 C ATOM 350 CG LEU A 129 4.753 -3.387 3.448 1.00 0.00 C ATOM 351 CD1 LEU A 129 3.488 -4.169 3.767 1.00 0.00 C ATOM 352 CD2 LEU A 129 4.546 -2.514 2.220 1.00 0.00 C ATOM 0 H LEU A 129 6.402 -0.922 6.278 1.00 0.00 H new ATOM 0 HA LEU A 129 7.145 -3.385 4.807 1.00 0.00 H new ATOM 0 HB2 LEU A 129 4.744 -2.965 5.550 1.00 0.00 H new ATOM 0 HB3 LEU A 129 4.747 -1.538 4.533 1.00 0.00 H new ATOM 0 HG LEU A 129 5.551 -4.099 3.234 1.00 0.00 H new ATOM 0 HD11 LEU A 129 3.204 -4.769 2.903 1.00 0.00 H new ATOM 0 HD12 LEU A 129 3.670 -4.823 4.620 1.00 0.00 H new ATOM 0 HD13 LEU A 129 2.682 -3.475 4.008 1.00 0.00 H new ATOM 0 HD21 LEU A 129 4.246 -3.137 1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 129 3.767 -1.779 2.423 1.00 0.00 H new ATOM 0 HD23 LEU A 129 5.476 -2.000 1.978 1.00 0.00 H new ATOM 364 N LYS A 130 7.913 -2.186 2.817 1.00 0.00 N ATOM 365 CA LYS A 130 8.511 -1.539 1.677 1.00 0.00 C ATOM 366 C LYS A 130 8.067 -2.243 0.406 1.00 0.00 C ATOM 367 O LYS A 130 8.097 -3.470 0.308 1.00 0.00 O ATOM 368 CB LYS A 130 10.033 -1.620 1.800 1.00 0.00 C ATOM 369 CG LYS A 130 10.646 -0.445 2.545 1.00 0.00 C ATOM 370 CD LYS A 130 11.981 -0.818 3.169 1.00 0.00 C ATOM 371 CE LYS A 130 12.718 0.409 3.681 1.00 0.00 C ATOM 372 NZ LYS A 130 13.744 0.886 2.713 1.00 0.00 N ATOM 0 H LYS A 130 8.038 -3.198 2.829 1.00 0.00 H new ATOM 0 HA LYS A 130 8.200 -0.495 1.639 1.00 0.00 H new ATOM 0 HB2 LYS A 130 10.299 -2.544 2.313 1.00 0.00 H new ATOM 0 HB3 LYS A 130 10.468 -1.673 0.802 1.00 0.00 H new ATOM 0 HG2 LYS A 130 10.784 0.390 1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 130 9.961 -0.108 3.323 1.00 0.00 H new ATOM 0 HD2 LYS A 130 11.818 -1.515 3.991 1.00 0.00 H new ATOM 0 HD3 LYS A 130 12.597 -1.333 2.432 1.00 0.00 H new ATOM 0 HE2 LYS A 130 12.002 1.208 3.874 1.00 0.00 H new ATOM 0 HE3 LYS A 130 13.197 0.174 4.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 14.223 1.724 3.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 14.442 0.133 2.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 13.284 1.135 1.814 1.00 0.00 H new ATOM 386 N CYS A 131 7.755 -1.449 -0.589 1.00 0.00 N ATOM 387 CA CYS A 131 7.378 -1.945 -1.888 1.00 0.00 C ATOM 388 C CYS A 131 8.381 -1.411 -2.880 1.00 0.00 C ATOM 389 O CYS A 131 8.709 -0.213 -2.863 1.00 0.00 O ATOM 390 CB CYS A 131 5.974 -1.441 -2.238 1.00 0.00 C ATOM 391 SG CYS A 131 5.310 -2.104 -3.802 1.00 0.00 S ATOM 0 H CYS A 131 7.756 -0.431 -0.518 1.00 0.00 H new ATOM 0 HA CYS A 131 7.367 -3.035 -1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 131 5.294 -1.703 -1.428 1.00 0.00 H new ATOM 0 HB3 CYS A 131 5.995 -0.353 -2.298 1.00 0.00 H new ATOM 0 HG CYS A 131 4.121 -1.621 -4.008 1.00 0.00 H new ATOM 396 N MET A 132 8.821 -2.277 -3.777 1.00 0.00 N ATOM 397 CA MET A 132 9.769 -1.878 -4.787 1.00 0.00 C ATOM 398 C MET A 132 9.111 -1.817 -6.149 1.00 0.00 C ATOM 399 O MET A 132 8.432 -2.750 -6.588 1.00 0.00 O ATOM 400 CB MET A 132 10.932 -2.871 -4.819 1.00 0.00 C ATOM 401 CG MET A 132 12.086 -2.488 -3.906 1.00 0.00 C ATOM 402 SD MET A 132 12.862 -0.931 -4.381 1.00 0.00 S ATOM 403 CE MET A 132 14.305 -1.527 -5.260 1.00 0.00 C ATOM 0 H MET A 132 8.535 -3.255 -3.822 1.00 0.00 H new ATOM 0 HA MET A 132 10.142 -0.884 -4.540 1.00 0.00 H new ATOM 0 HB2 MET A 132 10.565 -3.857 -4.533 1.00 0.00 H new ATOM 0 HB3 MET A 132 11.301 -2.953 -5.842 1.00 0.00 H new ATOM 0 HG2 MET A 132 11.723 -2.410 -2.881 1.00 0.00 H new ATOM 0 HG3 MET A 132 12.834 -3.281 -3.920 1.00 0.00 H new ATOM 0 HE1 MET A 132 14.889 -0.679 -5.617 1.00 0.00 H new ATOM 0 HE2 MET A 132 14.916 -2.132 -4.589 1.00 0.00 H new ATOM 0 HE3 MET A 132 13.989 -2.133 -6.109 1.00 0.00 H new ATOM 413 N ALA A 133 9.366 -0.690 -6.796 1.00 0.00 N ATOM 414 CA ALA A 133 8.862 -0.366 -8.134 1.00 0.00 C ATOM 415 C ALA A 133 8.262 1.027 -8.097 1.00 0.00 C ATOM 416 O ALA A 133 8.437 1.828 -9.015 1.00 0.00 O ATOM 417 CB ALA A 133 7.830 -1.373 -8.622 1.00 0.00 C ATOM 0 H ALA A 133 9.945 0.050 -6.399 1.00 0.00 H new ATOM 0 HA ALA A 133 9.694 -0.407 -8.837 1.00 0.00 H new ATOM 0 HB1 ALA A 133 7.487 -1.089 -9.617 1.00 0.00 H new ATOM 0 HB2 ALA A 133 8.280 -2.365 -8.662 1.00 0.00 H new ATOM 0 HB3 ALA A 133 6.983 -1.387 -7.937 1.00 0.00 H new ATOM 423 N CYS A 134 7.579 1.306 -6.995 1.00 0.00 N ATOM 424 CA CYS A 134 6.964 2.601 -6.766 1.00 0.00 C ATOM 425 C CYS A 134 7.704 3.333 -5.646 1.00 0.00 C ATOM 426 O CYS A 134 7.504 4.529 -5.433 1.00 0.00 O ATOM 427 CB CYS A 134 5.488 2.430 -6.397 1.00 0.00 C ATOM 428 SG CYS A 134 5.210 1.599 -4.797 1.00 0.00 S ATOM 0 H CYS A 134 7.437 0.639 -6.236 1.00 0.00 H new ATOM 0 HA CYS A 134 7.027 3.190 -7.681 1.00 0.00 H new ATOM 0 HB2 CYS A 134 5.015 3.412 -6.371 1.00 0.00 H new ATOM 0 HB3 CYS A 134 4.993 1.858 -7.182 1.00 0.00 H new ATOM 0 HG CYS A 134 5.350 0.315 -4.945 1.00 0.00 H new ATOM 433 N GLY A 135 8.557 2.596 -4.926 1.00 0.00 N ATOM 434 CA GLY A 135 9.307 3.180 -3.834 1.00 0.00 C ATOM 435 C GLY A 135 8.396 3.732 -2.764 1.00 0.00 C ATOM 436 O GLY A 135 8.315 4.946 -2.578 1.00 0.00 O ATOM 0 H GLY A 135 8.737 1.605 -5.086 1.00 0.00 H new ATOM 0 HA2 GLY A 135 9.964 2.426 -3.400 1.00 0.00 H new ATOM 0 HA3 GLY A 135 9.945 3.977 -4.216 1.00 0.00 H new ATOM 440 N ALA A 136 7.688 2.846 -2.068 1.00 0.00 N ATOM 441 CA ALA A 136 6.762 3.291 -1.025 1.00 0.00 C ATOM 442 C ALA A 136 7.092 2.661 0.322 1.00 0.00 C ATOM 443 O ALA A 136 7.305 1.453 0.414 1.00 0.00 O ATOM 444 CB ALA A 136 5.351 2.906 -1.440 1.00 0.00 C ATOM 0 H ALA A 136 7.734 1.836 -2.201 1.00 0.00 H new ATOM 0 HA ALA A 136 6.850 4.372 -0.912 1.00 0.00 H new ATOM 0 HB1 ALA A 136 4.646 3.230 -0.675 1.00 0.00 H new ATOM 0 HB2 ALA A 136 5.106 3.388 -2.386 1.00 0.00 H new ATOM 0 HB3 ALA A 136 5.289 1.824 -1.557 1.00 0.00 H new