USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 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= 0.312 USER MOD Set 1.2: A 134 CYS SG : rot 96:sc= 0.353 USER MOD Single : A 122 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 127 HIS : no HD1:sc= -1.31 K(o=-1.3,f=-3.1!) USER MOD Single : A 130 LYS NZ :NH3+ -161:sc= -0.0452 (180deg=-0.34) USER MOD Single : A 132 MET CE :methyl 137:sc= -0.397 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 224 N LYS A 122 10.817 -6.304 9.392 1.00 0.00 N ATOM 225 CA LYS A 122 10.429 -5.910 10.743 1.00 0.00 C ATOM 226 C LYS A 122 11.605 -6.056 11.704 1.00 0.00 C ATOM 227 O LYS A 122 12.287 -7.081 11.716 1.00 0.00 O ATOM 228 CB LYS A 122 9.280 -6.808 11.206 1.00 0.00 C ATOM 229 CG LYS A 122 8.040 -6.711 10.332 1.00 0.00 C ATOM 230 CD LYS A 122 6.946 -7.654 10.812 1.00 0.00 C ATOM 231 CE LYS A 122 5.783 -7.699 9.834 1.00 0.00 C ATOM 232 NZ LYS A 122 4.466 -7.722 10.533 1.00 0.00 N ATOM 0 HA LYS A 122 10.116 -4.866 10.735 1.00 0.00 H new ATOM 0 HB2 LYS A 122 9.623 -7.843 11.222 1.00 0.00 H new ATOM 0 HB3 LYS A 122 9.014 -6.544 12.230 1.00 0.00 H new ATOM 0 HG2 LYS A 122 7.668 -5.687 10.339 1.00 0.00 H new ATOM 0 HG3 LYS A 122 8.301 -6.949 9.301 1.00 0.00 H new ATOM 0 HD2 LYS A 122 7.357 -8.656 10.938 1.00 0.00 H new ATOM 0 HD3 LYS A 122 6.589 -7.331 11.790 1.00 0.00 H new ATOM 0 HE2 LYS A 122 5.829 -6.831 9.176 1.00 0.00 H new ATOM 0 HE3 LYS A 122 5.874 -8.583 9.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 3.700 -7.753 9.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 4.411 -8.563 11.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 4.367 -6.866 11.115 1.00 0.00 H new ATOM 246 N GLU A 123 11.789 -5.055 12.559 1.00 0.00 N ATOM 247 CA GLU A 123 12.855 -5.087 13.558 1.00 0.00 C ATOM 248 C GLU A 123 12.284 -4.738 14.925 1.00 0.00 C ATOM 249 O GLU A 123 11.533 -3.771 15.054 1.00 0.00 O ATOM 250 CB GLU A 123 13.916 -4.052 13.179 1.00 0.00 C ATOM 251 CG GLU A 123 14.422 -4.193 11.753 1.00 0.00 C ATOM 252 CD GLU A 123 14.698 -2.854 11.097 1.00 0.00 C ATOM 253 OE1 GLU A 123 13.991 -1.877 11.422 1.00 0.00 O ATOM 254 OE2 GLU A 123 15.620 -2.783 10.258 1.00 0.00 O ATOM 0 H GLU A 123 11.215 -4.212 12.581 1.00 0.00 H new ATOM 0 HA GLU A 123 13.296 -6.083 13.594 1.00 0.00 H new ATOM 0 HB2 GLU A 123 13.500 -3.053 13.311 1.00 0.00 H new ATOM 0 HB3 GLU A 123 14.759 -4.140 13.865 1.00 0.00 H new ATOM 0 HG2 GLU A 123 15.335 -4.789 11.753 1.00 0.00 H new ATOM 0 HG3 GLU A 123 13.686 -4.738 11.162 1.00 0.00 H new ATOM 261 N GLY A 124 12.689 -5.461 15.959 1.00 0.00 N ATOM 262 CA GLY A 124 12.216 -5.151 17.301 1.00 0.00 C ATOM 263 C GLY A 124 10.699 -5.206 17.431 1.00 0.00 C ATOM 264 O GLY A 124 10.103 -6.278 17.331 1.00 0.00 O ATOM 0 H GLY A 124 13.331 -6.251 15.899 1.00 0.00 H new ATOM 0 HA2 GLY A 124 12.660 -5.853 18.007 1.00 0.00 H new ATOM 0 HA3 GLY A 124 12.562 -4.156 17.580 1.00 0.00 H new ATOM 268 N ARG A 125 10.073 -4.050 17.675 1.00 0.00 N ATOM 269 CA ARG A 125 8.617 -3.981 17.839 1.00 0.00 C ATOM 270 C ARG A 125 7.974 -2.990 16.863 1.00 0.00 C ATOM 271 O ARG A 125 6.860 -2.516 17.090 1.00 0.00 O ATOM 272 CB ARG A 125 8.268 -3.590 19.276 1.00 0.00 C ATOM 273 CG ARG A 125 8.844 -4.534 20.320 1.00 0.00 C ATOM 274 CD ARG A 125 7.834 -5.593 20.731 1.00 0.00 C ATOM 275 NE ARG A 125 8.306 -6.390 21.860 1.00 0.00 N ATOM 276 CZ ARG A 125 9.187 -7.382 21.750 1.00 0.00 C ATOM 277 NH1 ARG A 125 9.693 -7.701 20.566 1.00 0.00 N ATOM 278 NH2 ARG A 125 9.563 -8.057 22.828 1.00 0.00 N ATOM 0 H ARG A 125 10.549 -3.152 17.763 1.00 0.00 H new ATOM 0 HA ARG A 125 8.218 -4.971 17.618 1.00 0.00 H new ATOM 0 HB2 ARG A 125 8.634 -2.582 19.469 1.00 0.00 H new ATOM 0 HB3 ARG A 125 7.184 -3.561 19.383 1.00 0.00 H new ATOM 0 HG2 ARG A 125 9.737 -5.016 19.923 1.00 0.00 H new ATOM 0 HG3 ARG A 125 9.153 -3.964 21.197 1.00 0.00 H new ATOM 0 HD2 ARG A 125 6.892 -5.112 20.995 1.00 0.00 H new ATOM 0 HD3 ARG A 125 7.631 -6.249 19.884 1.00 0.00 H new ATOM 0 HE ARG A 125 7.939 -6.174 22.787 1.00 0.00 H new ATOM 0 HH11 ARG A 125 9.407 -7.185 19.734 1.00 0.00 H new ATOM 0 HH12 ARG A 125 10.368 -8.462 20.488 1.00 0.00 H new ATOM 0 HH21 ARG A 125 9.177 -7.816 23.741 1.00 0.00 H new ATOM 0 HH22 ARG A 125 10.238 -8.817 22.744 1.00 0.00 H new ATOM 292 N VAL A 126 8.676 -2.693 15.779 1.00 0.00 N ATOM 293 CA VAL A 126 8.200 -1.788 14.762 1.00 0.00 C ATOM 294 C VAL A 126 8.376 -2.451 13.402 1.00 0.00 C ATOM 295 O VAL A 126 9.431 -3.004 13.089 1.00 0.00 O ATOM 296 CB VAL A 126 9.020 -0.481 14.792 1.00 0.00 C ATOM 297 CG1 VAL A 126 10.501 -0.762 14.578 1.00 0.00 C ATOM 298 CG2 VAL A 126 8.498 0.500 13.753 1.00 0.00 C ATOM 0 H VAL A 126 9.599 -3.081 15.586 1.00 0.00 H new ATOM 0 HA VAL A 126 7.150 -1.556 14.943 1.00 0.00 H new ATOM 0 HB VAL A 126 8.905 -0.029 15.777 1.00 0.00 H new ATOM 0 HG11 VAL A 126 11.057 0.175 14.604 1.00 0.00 H new ATOM 0 HG12 VAL A 126 10.864 -1.421 15.367 1.00 0.00 H new ATOM 0 HG13 VAL A 126 10.644 -1.242 13.610 1.00 0.00 H new ATOM 0 HG21 VAL A 126 9.088 1.416 13.789 1.00 0.00 H new ATOM 0 HG22 VAL A 126 8.577 0.056 12.761 1.00 0.00 H new ATOM 0 HG23 VAL A 126 7.454 0.732 13.964 1.00 0.00 H new ATOM 308 N HIS A 127 7.358 -2.319 12.584 1.00 0.00 N ATOM 309 CA HIS A 127 7.372 -2.868 11.231 1.00 0.00 C ATOM 310 C HIS A 127 7.456 -1.751 10.194 1.00 0.00 C ATOM 311 O HIS A 127 6.732 -0.762 10.269 1.00 0.00 O ATOM 312 CB HIS A 127 6.082 -3.664 11.014 1.00 0.00 C ATOM 313 CG HIS A 127 5.659 -4.459 12.211 1.00 0.00 C ATOM 314 ND1 HIS A 127 6.522 -5.265 12.923 1.00 0.00 N ATOM 315 CD2 HIS A 127 4.457 -4.563 12.826 1.00 0.00 C ATOM 316 CE1 HIS A 127 5.870 -5.830 13.922 1.00 0.00 C ATOM 317 NE2 HIS A 127 4.616 -5.421 13.886 1.00 0.00 N ATOM 0 H HIS A 127 6.496 -1.832 12.828 1.00 0.00 H new ATOM 0 HA HIS A 127 8.244 -3.511 11.116 1.00 0.00 H new ATOM 0 HB2 HIS A 127 5.281 -2.975 10.744 1.00 0.00 H new ATOM 0 HB3 HIS A 127 6.220 -4.340 10.170 1.00 0.00 H new ATOM 0 HD2 HIS A 127 3.544 -4.064 12.537 1.00 0.00 H new ATOM 0 HE1 HIS A 127 6.291 -6.512 14.646 1.00 0.00 H new ATOM 0 HE2 HIS A 127 3.883 -5.697 14.540 1.00 0.00 H new ATOM 325 N LEU A 128 8.282 -1.966 9.180 1.00 0.00 N ATOM 326 CA LEU A 128 8.437 -1.032 8.091 1.00 0.00 C ATOM 327 C LEU A 128 8.283 -1.790 6.783 1.00 0.00 C ATOM 328 O LEU A 128 8.867 -2.857 6.594 1.00 0.00 O ATOM 329 CB LEU A 128 9.831 -0.409 8.159 1.00 0.00 C ATOM 330 CG LEU A 128 10.112 0.418 9.414 1.00 0.00 C ATOM 331 CD1 LEU A 128 11.600 0.704 9.542 1.00 0.00 C ATOM 332 CD2 LEU A 128 9.318 1.715 9.385 1.00 0.00 C ATOM 0 H LEU A 128 8.863 -2.800 9.096 1.00 0.00 H new ATOM 0 HA LEU A 128 7.687 -0.244 8.157 1.00 0.00 H new ATOM 0 HB2 LEU A 128 10.572 -1.206 8.095 1.00 0.00 H new ATOM 0 HB3 LEU A 128 9.971 0.227 7.285 1.00 0.00 H new ATOM 0 HG LEU A 128 9.798 -0.158 10.284 1.00 0.00 H new ATOM 0 HD11 LEU A 128 11.781 1.294 10.441 1.00 0.00 H new ATOM 0 HD12 LEU A 128 12.147 -0.237 9.609 1.00 0.00 H new ATOM 0 HD13 LEU A 128 11.940 1.260 8.669 1.00 0.00 H new ATOM 0 HD21 LEU A 128 9.530 2.291 10.286 1.00 0.00 H new ATOM 0 HD22 LEU A 128 9.602 2.296 8.507 1.00 0.00 H new ATOM 0 HD23 LEU A 128 8.253 1.489 9.341 1.00 0.00 H new ATOM 344 N LEU A 129 7.564 -1.193 5.862 1.00 0.00 N ATOM 345 CA LEU A 129 7.372 -1.771 4.554 1.00 0.00 C ATOM 346 C LEU A 129 8.052 -0.900 3.518 1.00 0.00 C ATOM 347 O LEU A 129 7.906 0.322 3.509 1.00 0.00 O ATOM 348 CB LEU A 129 5.873 -1.853 4.260 1.00 0.00 C ATOM 349 CG LEU A 129 5.510 -2.565 2.955 1.00 0.00 C ATOM 350 CD1 LEU A 129 4.215 -3.346 3.116 1.00 0.00 C ATOM 351 CD2 LEU A 129 5.392 -1.563 1.818 1.00 0.00 C ATOM 0 H LEU A 129 7.097 -0.296 5.998 1.00 0.00 H new ATOM 0 HA LEU A 129 7.804 -2.771 4.521 1.00 0.00 H new ATOM 0 HB2 LEU A 129 5.383 -2.368 5.086 1.00 0.00 H new ATOM 0 HB3 LEU A 129 5.468 -0.842 4.230 1.00 0.00 H new ATOM 0 HG LEU A 129 6.307 -3.268 2.712 1.00 0.00 H new ATOM 0 HD11 LEU A 129 3.972 -3.846 2.178 1.00 0.00 H new ATOM 0 HD12 LEU A 129 4.334 -4.090 3.903 1.00 0.00 H new ATOM 0 HD13 LEU A 129 3.409 -2.663 3.382 1.00 0.00 H new ATOM 0 HD21 LEU A 129 5.133 -2.086 0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 129 4.615 -0.836 2.053 1.00 0.00 H new ATOM 0 HD23 LEU A 129 6.343 -1.047 1.687 1.00 0.00 H new ATOM 363 N LYS A 130 8.735 -1.550 2.617 1.00 0.00 N ATOM 364 CA LYS A 130 9.422 -0.894 1.534 1.00 0.00 C ATOM 365 C LYS A 130 9.056 -1.571 0.225 1.00 0.00 C ATOM 366 O LYS A 130 9.072 -2.797 0.115 1.00 0.00 O ATOM 367 CB LYS A 130 10.931 -1.008 1.758 1.00 0.00 C ATOM 368 CG LYS A 130 11.473 -0.010 2.769 1.00 0.00 C ATOM 369 CD LYS A 130 11.458 1.406 2.218 1.00 0.00 C ATOM 370 CE LYS A 130 12.556 1.614 1.187 1.00 0.00 C ATOM 371 NZ LYS A 130 13.913 1.526 1.794 1.00 0.00 N ATOM 0 H LYS A 130 8.833 -2.565 2.612 1.00 0.00 H new ATOM 0 HA LYS A 130 9.133 0.156 1.495 1.00 0.00 H new ATOM 0 HB2 LYS A 130 11.165 -2.018 2.096 1.00 0.00 H new ATOM 0 HB3 LYS A 130 11.443 -0.863 0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 130 10.876 -0.053 3.680 1.00 0.00 H new ATOM 0 HG3 LYS A 130 12.492 -0.284 3.042 1.00 0.00 H new ATOM 0 HD2 LYS A 130 10.488 1.611 1.765 1.00 0.00 H new ATOM 0 HD3 LYS A 130 11.585 2.117 3.035 1.00 0.00 H new ATOM 0 HE2 LYS A 130 12.461 0.866 0.400 1.00 0.00 H new ATOM 0 HE3 LYS A 130 12.432 2.589 0.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 14.605 1.978 1.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 13.914 2.011 2.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 14.169 0.527 1.929 1.00 0.00 H new ATOM 385 N CYS A 131 8.824 -0.763 -0.783 1.00 0.00 N ATOM 386 CA CYS A 131 8.529 -1.248 -2.107 1.00 0.00 C ATOM 387 C CYS A 131 9.552 -0.656 -3.047 1.00 0.00 C ATOM 388 O CYS A 131 9.825 0.556 -3.001 1.00 0.00 O ATOM 389 CB CYS A 131 7.121 -0.804 -2.514 1.00 0.00 C ATOM 390 SG CYS A 131 6.545 -1.523 -4.088 1.00 0.00 S ATOM 0 H CYS A 131 8.835 0.254 -0.705 1.00 0.00 H new ATOM 0 HA CYS A 131 8.569 -2.337 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 131 6.422 -1.077 -1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 131 7.102 0.283 -2.594 1.00 0.00 H new ATOM 0 HG CYS A 131 5.346 -1.093 -4.349 1.00 0.00 H new ATOM 395 N MET A 132 10.060 -1.494 -3.936 1.00 0.00 N ATOM 396 CA MET A 132 11.034 -1.058 -4.904 1.00 0.00 C ATOM 397 C MET A 132 10.431 -0.993 -6.294 1.00 0.00 C ATOM 398 O MET A 132 9.787 -1.932 -6.777 1.00 0.00 O ATOM 399 CB MET A 132 12.220 -2.023 -4.901 1.00 0.00 C ATOM 400 CG MET A 132 13.309 -1.648 -3.908 1.00 0.00 C ATOM 401 SD MET A 132 12.703 -1.568 -2.212 1.00 0.00 S ATOM 402 CE MET A 132 12.026 -3.214 -2.016 1.00 0.00 C ATOM 0 H MET A 132 9.809 -2.480 -4.002 1.00 0.00 H new ATOM 0 HA MET A 132 11.369 -0.057 -4.631 1.00 0.00 H new ATOM 0 HB2 MET A 132 11.861 -3.026 -4.671 1.00 0.00 H new ATOM 0 HB3 MET A 132 12.650 -2.060 -5.902 1.00 0.00 H new ATOM 0 HG2 MET A 132 14.117 -2.378 -3.967 1.00 0.00 H new ATOM 0 HG3 MET A 132 13.731 -0.682 -4.185 1.00 0.00 H new ATOM 0 HE1 MET A 132 12.307 -3.609 -1.040 1.00 0.00 H new ATOM 0 HE2 MET A 132 10.939 -3.172 -2.092 1.00 0.00 H new ATOM 0 HE3 MET A 132 12.419 -3.865 -2.797 1.00 0.00 H new ATOM 412 N ALA A 133 10.701 0.154 -6.906 1.00 0.00 N ATOM 413 CA ALA A 133 10.261 0.509 -8.258 1.00 0.00 C ATOM 414 C ALA A 133 9.434 1.776 -8.174 1.00 0.00 C ATOM 415 O ALA A 133 9.618 2.715 -8.949 1.00 0.00 O ATOM 416 CB ALA A 133 9.459 -0.596 -8.917 1.00 0.00 C ATOM 0 H ALA A 133 11.251 0.890 -6.463 1.00 0.00 H new ATOM 0 HA ALA A 133 11.144 0.663 -8.878 1.00 0.00 H new ATOM 0 HB1 ALA A 133 9.158 -0.281 -9.916 1.00 0.00 H new ATOM 0 HB2 ALA A 133 10.070 -1.496 -8.989 1.00 0.00 H new ATOM 0 HB3 ALA A 133 8.571 -0.807 -8.320 1.00 0.00 H new ATOM 422 N CYS A 134 8.550 1.802 -7.186 1.00 0.00 N ATOM 423 CA CYS A 134 7.711 2.959 -6.936 1.00 0.00 C ATOM 424 C CYS A 134 8.365 3.823 -5.861 1.00 0.00 C ATOM 425 O CYS A 134 7.995 4.981 -5.668 1.00 0.00 O ATOM 426 CB CYS A 134 6.303 2.539 -6.487 1.00 0.00 C ATOM 427 SG CYS A 134 5.812 0.845 -6.965 1.00 0.00 S ATOM 0 H CYS A 134 8.397 1.026 -6.541 1.00 0.00 H new ATOM 0 HA CYS A 134 7.610 3.526 -7.862 1.00 0.00 H new ATOM 0 HB2 CYS A 134 6.243 2.626 -5.402 1.00 0.00 H new ATOM 0 HB3 CYS A 134 5.581 3.241 -6.903 1.00 0.00 H new ATOM 0 HG CYS A 134 6.043 0.031 -5.978 1.00 0.00 H new ATOM 432 N GLY A 135 9.342 3.239 -5.157 1.00 0.00 N ATOM 433 CA GLY A 135 10.036 3.952 -4.106 1.00 0.00 C ATOM 434 C GLY A 135 9.081 4.449 -3.051 1.00 0.00 C ATOM 435 O GLY A 135 8.882 5.655 -2.905 1.00 0.00 O ATOM 0 H GLY A 135 9.660 2.281 -5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 135 10.777 3.296 -3.648 1.00 0.00 H new ATOM 0 HA3 GLY A 135 10.578 4.795 -4.534 1.00 0.00 H new ATOM 439 N ALA A 136 8.464 3.524 -2.324 1.00 0.00 N ATOM 440 CA ALA A 136 7.498 3.915 -1.297 1.00 0.00 C ATOM 441 C ALA A 136 7.820 3.291 0.054 1.00 0.00 C ATOM 442 O ALA A 136 8.081 2.094 0.149 1.00 0.00 O ATOM 443 CB ALA A 136 6.114 3.473 -1.747 1.00 0.00 C ATOM 0 H ALA A 136 8.609 2.519 -2.421 1.00 0.00 H new ATOM 0 HA ALA A 136 7.541 4.997 -1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 136 5.379 3.756 -0.994 1.00 0.00 H new ATOM 0 HB2 ALA A 136 5.868 3.955 -2.693 1.00 0.00 H new ATOM 0 HB3 ALA A 136 6.102 2.391 -1.877 1.00 0.00 H new