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= 0.0845 USER MOD Set 1.2: A 134 CYS SG : rot -79:sc= 0.0868 USER MOD Set 2.1: A 130 LYS NZ :NH3+ 157:sc=-0.00261 (180deg=0) USER MOD Set 2.2: A 132 MET CE :methyl 151:sc= -0.0476 (180deg=0) 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=-0.091) USER MOD ----------------------------------------------------------------- ATOM 224 N LYS A 122 11.062 -6.435 9.887 1.00 0.00 N ATOM 225 CA LYS A 122 10.710 -6.058 11.252 1.00 0.00 C ATOM 226 C LYS A 122 11.893 -6.268 12.190 1.00 0.00 C ATOM 227 O LYS A 122 12.538 -7.317 12.167 1.00 0.00 O ATOM 228 CB LYS A 122 9.538 -6.924 11.714 1.00 0.00 C ATOM 229 CG LYS A 122 9.741 -8.409 11.459 1.00 0.00 C ATOM 230 CD LYS A 122 8.938 -9.256 12.432 1.00 0.00 C ATOM 231 CE LYS A 122 8.411 -10.521 11.771 1.00 0.00 C ATOM 232 NZ LYS A 122 6.934 -10.478 11.590 1.00 0.00 N ATOM 0 HA LYS A 122 10.435 -5.003 11.272 1.00 0.00 H new ATOM 0 HB2 LYS A 122 9.378 -6.766 12.781 1.00 0.00 H new ATOM 0 HB3 LYS A 122 8.632 -6.597 11.204 1.00 0.00 H new ATOM 0 HG2 LYS A 122 9.445 -8.648 10.437 1.00 0.00 H new ATOM 0 HG3 LYS A 122 10.799 -8.653 11.550 1.00 0.00 H new ATOM 0 HD2 LYS A 122 9.563 -9.523 13.284 1.00 0.00 H new ATOM 0 HD3 LYS A 122 8.103 -8.673 12.820 1.00 0.00 H new ATOM 0 HE2 LYS A 122 8.892 -10.652 10.802 1.00 0.00 H new ATOM 0 HE3 LYS A 122 8.677 -11.386 12.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 6.614 -11.358 11.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 6.473 -10.379 12.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 6.681 -9.667 10.989 1.00 0.00 H new ATOM 246 N GLU A 123 12.124 -5.298 13.068 1.00 0.00 N ATOM 247 CA GLU A 123 13.201 -5.397 14.051 1.00 0.00 C ATOM 248 C GLU A 123 12.652 -5.072 15.432 1.00 0.00 C ATOM 249 O GLU A 123 11.932 -4.084 15.591 1.00 0.00 O ATOM 250 CB GLU A 123 14.293 -4.388 13.693 1.00 0.00 C ATOM 251 CG GLU A 123 15.687 -4.826 14.113 1.00 0.00 C ATOM 252 CD GLU A 123 16.778 -4.006 13.452 1.00 0.00 C ATOM 253 OE1 GLU A 123 16.930 -2.820 13.813 1.00 0.00 O ATOM 254 OE2 GLU A 123 17.481 -4.551 12.575 1.00 0.00 O ATOM 0 H GLU A 123 11.582 -4.435 13.121 1.00 0.00 H new ATOM 0 HA GLU A 123 13.613 -6.406 14.050 1.00 0.00 H new ATOM 0 HB2 GLU A 123 14.283 -4.221 12.616 1.00 0.00 H new ATOM 0 HB3 GLU A 123 14.063 -3.433 14.166 1.00 0.00 H new ATOM 0 HG2 GLU A 123 15.780 -4.742 15.196 1.00 0.00 H new ATOM 0 HG3 GLU A 123 15.825 -5.878 13.862 1.00 0.00 H new ATOM 261 N GLY A 124 13.029 -5.838 16.443 1.00 0.00 N ATOM 262 CA GLY A 124 12.560 -5.550 17.791 1.00 0.00 C ATOM 263 C GLY A 124 11.041 -5.594 17.911 1.00 0.00 C ATOM 264 O GLY A 124 10.456 -6.672 18.021 1.00 0.00 O ATOM 0 H GLY A 124 13.645 -6.647 16.362 1.00 0.00 H new ATOM 0 HA2 GLY A 124 12.995 -6.270 18.484 1.00 0.00 H new ATOM 0 HA3 GLY A 124 12.915 -4.564 18.091 1.00 0.00 H new ATOM 268 N ARG A 125 10.397 -4.420 17.902 1.00 0.00 N ATOM 269 CA ARG A 125 8.937 -4.343 18.023 1.00 0.00 C ATOM 270 C ARG A 125 8.345 -3.272 17.102 1.00 0.00 C ATOM 271 O ARG A 125 7.332 -2.650 17.422 1.00 0.00 O ATOM 272 CB ARG A 125 8.543 -4.054 19.473 1.00 0.00 C ATOM 273 CG ARG A 125 9.058 -5.089 20.461 1.00 0.00 C ATOM 274 CD ARG A 125 7.930 -5.682 21.291 1.00 0.00 C ATOM 275 NE ARG A 125 7.101 -4.648 21.906 1.00 0.00 N ATOM 276 CZ ARG A 125 6.289 -4.867 22.937 1.00 0.00 C ATOM 277 NH1 ARG A 125 6.192 -6.080 23.470 1.00 0.00 N ATOM 278 NH2 ARG A 125 5.571 -3.871 23.439 1.00 0.00 N ATOM 0 H ARG A 125 10.861 -3.516 17.813 1.00 0.00 H new ATOM 0 HA ARG A 125 8.532 -5.308 17.718 1.00 0.00 H new ATOM 0 HB2 ARG A 125 8.924 -3.073 19.756 1.00 0.00 H new ATOM 0 HB3 ARG A 125 7.456 -4.006 19.543 1.00 0.00 H new ATOM 0 HG2 ARG A 125 9.570 -5.885 19.921 1.00 0.00 H new ATOM 0 HG3 ARG A 125 9.793 -4.628 21.121 1.00 0.00 H new ATOM 0 HD2 ARG A 125 7.309 -6.316 20.658 1.00 0.00 H new ATOM 0 HD3 ARG A 125 8.349 -6.321 22.068 1.00 0.00 H new ATOM 0 HE ARG A 125 7.147 -3.704 21.523 1.00 0.00 H new ATOM 0 HH11 ARG A 125 6.742 -6.850 23.089 1.00 0.00 H new ATOM 0 HH12 ARG A 125 5.568 -6.241 24.260 1.00 0.00 H new ATOM 0 HH21 ARG A 125 5.641 -2.937 23.035 1.00 0.00 H new ATOM 0 HH22 ARG A 125 4.948 -4.039 24.229 1.00 0.00 H new ATOM 292 N VAL A 126 8.989 -3.070 15.962 1.00 0.00 N ATOM 293 CA VAL A 126 8.571 -2.101 14.978 1.00 0.00 C ATOM 294 C VAL A 126 8.592 -2.760 13.605 1.00 0.00 C ATOM 295 O VAL A 126 9.552 -3.434 13.229 1.00 0.00 O ATOM 296 CB VAL A 126 9.550 -0.911 14.958 1.00 0.00 C ATOM 297 CG1 VAL A 126 9.310 -0.003 16.154 1.00 0.00 C ATOM 298 CG2 VAL A 126 10.992 -1.397 14.930 1.00 0.00 C ATOM 0 H VAL A 126 9.828 -3.586 15.697 1.00 0.00 H new ATOM 0 HA VAL A 126 7.570 -1.747 15.226 1.00 0.00 H new ATOM 0 HB VAL A 126 9.370 -0.336 14.050 1.00 0.00 H new ATOM 0 HG11 VAL A 126 10.010 0.832 16.123 1.00 0.00 H new ATOM 0 HG12 VAL A 126 8.289 0.378 16.122 1.00 0.00 H new ATOM 0 HG13 VAL A 126 9.458 -0.567 17.075 1.00 0.00 H new ATOM 0 HG21 VAL A 126 11.665 -0.539 14.916 1.00 0.00 H new ATOM 0 HG22 VAL A 126 11.190 -1.999 15.816 1.00 0.00 H new ATOM 0 HG23 VAL A 126 11.155 -2.001 14.037 1.00 0.00 H new ATOM 308 N HIS A 127 7.553 -2.493 12.847 1.00 0.00 N ATOM 309 CA HIS A 127 7.426 -3.015 11.489 1.00 0.00 C ATOM 310 C HIS A 127 7.584 -1.895 10.462 1.00 0.00 C ATOM 311 O HIS A 127 6.989 -0.831 10.590 1.00 0.00 O ATOM 312 CB HIS A 127 6.041 -3.651 11.338 1.00 0.00 C ATOM 313 CG HIS A 127 5.596 -4.414 12.547 1.00 0.00 C ATOM 314 ND1 HIS A 127 6.398 -5.329 13.196 1.00 0.00 N ATOM 315 CD2 HIS A 127 4.428 -4.387 13.232 1.00 0.00 C ATOM 316 CE1 HIS A 127 5.742 -5.833 14.226 1.00 0.00 C ATOM 317 NE2 HIS A 127 4.546 -5.278 14.270 1.00 0.00 N ATOM 0 H HIS A 127 6.770 -1.911 13.145 1.00 0.00 H new ATOM 0 HA HIS A 127 8.208 -3.754 11.315 1.00 0.00 H new ATOM 0 HB2 HIS A 127 5.313 -2.869 11.124 1.00 0.00 H new ATOM 0 HB3 HIS A 127 6.050 -4.322 10.479 1.00 0.00 H new ATOM 0 HD2 HIS A 127 3.565 -3.779 13.004 1.00 0.00 H new ATOM 0 HE1 HIS A 127 6.121 -6.574 14.915 1.00 0.00 H new ATOM 0 HE2 HIS A 127 3.825 -5.478 14.963 1.00 0.00 H new ATOM 325 N LEU A 128 8.320 -2.188 9.397 1.00 0.00 N ATOM 326 CA LEU A 128 8.525 -1.263 8.310 1.00 0.00 C ATOM 327 C LEU A 128 8.197 -1.973 7.008 1.00 0.00 C ATOM 328 O LEU A 128 8.627 -3.104 6.776 1.00 0.00 O ATOM 329 CB LEU A 128 9.989 -0.821 8.299 1.00 0.00 C ATOM 330 CG LEU A 128 10.244 0.567 7.711 1.00 0.00 C ATOM 331 CD1 LEU A 128 9.706 0.650 6.290 1.00 0.00 C ATOM 332 CD2 LEU A 128 9.612 1.640 8.586 1.00 0.00 C ATOM 0 H LEU A 128 8.791 -3.084 9.271 1.00 0.00 H new ATOM 0 HA LEU A 128 7.886 -0.388 8.428 1.00 0.00 H new ATOM 0 HB2 LEU A 128 10.366 -0.840 9.322 1.00 0.00 H new ATOM 0 HB3 LEU A 128 10.568 -1.550 7.733 1.00 0.00 H new ATOM 0 HG LEU A 128 11.320 0.738 7.681 1.00 0.00 H new ATOM 0 HD11 LEU A 128 9.896 1.645 5.887 1.00 0.00 H new ATOM 0 HD12 LEU A 128 10.203 -0.095 5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 128 8.633 0.460 6.296 1.00 0.00 H new ATOM 0 HD21 LEU A 128 9.803 2.622 8.153 1.00 0.00 H new ATOM 0 HD22 LEU A 128 8.537 1.473 8.647 1.00 0.00 H new ATOM 0 HD23 LEU A 128 10.043 1.594 9.586 1.00 0.00 H new ATOM 344 N LEU A 129 7.504 -1.275 6.137 1.00 0.00 N ATOM 345 CA LEU A 129 7.155 -1.806 4.842 1.00 0.00 C ATOM 346 C LEU A 129 7.849 -1.006 3.758 1.00 0.00 C ATOM 347 O LEU A 129 7.839 0.225 3.760 1.00 0.00 O ATOM 348 CB LEU A 129 5.639 -1.720 4.662 1.00 0.00 C ATOM 349 CG LEU A 129 5.125 -2.145 3.284 1.00 0.00 C ATOM 350 CD1 LEU A 129 3.727 -2.735 3.395 1.00 0.00 C ATOM 351 CD2 LEU A 129 5.133 -0.963 2.326 1.00 0.00 C ATOM 0 H LEU A 129 7.168 -0.327 6.307 1.00 0.00 H new ATOM 0 HA LEU A 129 7.473 -2.846 4.771 1.00 0.00 H new ATOM 0 HB2 LEU A 129 5.163 -2.343 5.419 1.00 0.00 H new ATOM 0 HB3 LEU A 129 5.324 -0.694 4.850 1.00 0.00 H new ATOM 0 HG LEU A 129 5.790 -2.913 2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 129 3.378 -3.032 2.406 1.00 0.00 H new ATOM 0 HD12 LEU A 129 3.751 -3.607 4.048 1.00 0.00 H new ATOM 0 HD13 LEU A 129 3.049 -1.989 3.811 1.00 0.00 H new ATOM 0 HD21 LEU A 129 4.765 -1.282 1.351 1.00 0.00 H new ATOM 0 HD22 LEU A 129 4.490 -0.174 2.716 1.00 0.00 H new ATOM 0 HD23 LEU A 129 6.150 -0.585 2.224 1.00 0.00 H new ATOM 363 N LYS A 130 8.383 -1.722 2.805 1.00 0.00 N ATOM 364 CA LYS A 130 9.056 -1.140 1.670 1.00 0.00 C ATOM 365 C LYS A 130 8.520 -1.763 0.393 1.00 0.00 C ATOM 366 O LYS A 130 8.391 -2.982 0.283 1.00 0.00 O ATOM 367 CB LYS A 130 10.555 -1.425 1.780 1.00 0.00 C ATOM 368 CG LYS A 130 11.376 -0.798 0.663 1.00 0.00 C ATOM 369 CD LYS A 130 12.215 -1.836 -0.070 1.00 0.00 C ATOM 370 CE LYS A 130 13.691 -1.700 0.266 1.00 0.00 C ATOM 371 NZ LYS A 130 14.560 -2.236 -0.818 1.00 0.00 N ATOM 0 H LYS A 130 8.363 -2.742 2.793 1.00 0.00 H new ATOM 0 HA LYS A 130 8.884 -0.064 1.651 1.00 0.00 H new ATOM 0 HB2 LYS A 130 10.918 -1.054 2.739 1.00 0.00 H new ATOM 0 HB3 LYS A 130 10.713 -2.503 1.775 1.00 0.00 H new ATOM 0 HG2 LYS A 130 10.710 -0.303 -0.044 1.00 0.00 H new ATOM 0 HG3 LYS A 130 12.028 -0.030 1.078 1.00 0.00 H new ATOM 0 HD2 LYS A 130 11.871 -2.836 0.195 1.00 0.00 H new ATOM 0 HD3 LYS A 130 12.074 -1.725 -1.145 1.00 0.00 H new ATOM 0 HE2 LYS A 130 13.929 -0.650 0.436 1.00 0.00 H new ATOM 0 HE3 LYS A 130 13.902 -2.229 1.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 15.501 -1.798 -0.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 14.650 -3.267 -0.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 14.136 -2.018 -1.742 1.00 0.00 H new ATOM 385 N CYS A 131 8.304 -0.926 -0.594 1.00 0.00 N ATOM 386 CA CYS A 131 7.861 -1.365 -1.895 1.00 0.00 C ATOM 387 C CYS A 131 8.873 -0.886 -2.908 1.00 0.00 C ATOM 388 O CYS A 131 9.285 0.285 -2.883 1.00 0.00 O ATOM 389 CB CYS A 131 6.490 -0.754 -2.204 1.00 0.00 C ATOM 390 SG CYS A 131 5.738 -1.358 -3.755 1.00 0.00 S ATOM 0 H CYS A 131 8.431 0.083 -0.516 1.00 0.00 H new ATOM 0 HA CYS A 131 7.773 -2.451 -1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 131 5.813 -0.969 -1.377 1.00 0.00 H new ATOM 0 HB3 CYS A 131 6.591 0.330 -2.260 1.00 0.00 H new ATOM 0 HG CYS A 131 4.583 -0.787 -3.928 1.00 0.00 H new ATOM 395 N MET A 132 9.223 -1.763 -3.834 1.00 0.00 N ATOM 396 CA MET A 132 10.164 -1.410 -4.867 1.00 0.00 C ATOM 397 C MET A 132 9.463 -1.282 -6.202 1.00 0.00 C ATOM 398 O MET A 132 8.708 -2.160 -6.629 1.00 0.00 O ATOM 399 CB MET A 132 11.256 -2.477 -4.953 1.00 0.00 C ATOM 400 CG MET A 132 12.049 -2.638 -3.667 1.00 0.00 C ATOM 401 SD MET A 132 11.388 -3.932 -2.599 1.00 0.00 S ATOM 402 CE MET A 132 12.849 -4.935 -2.342 1.00 0.00 C ATOM 0 H MET A 132 8.868 -2.718 -3.886 1.00 0.00 H new ATOM 0 HA MET A 132 10.614 -0.449 -4.619 1.00 0.00 H new ATOM 0 HB2 MET A 132 10.800 -3.433 -5.211 1.00 0.00 H new ATOM 0 HB3 MET A 132 11.940 -2.221 -5.762 1.00 0.00 H new ATOM 0 HG2 MET A 132 13.086 -2.868 -3.911 1.00 0.00 H new ATOM 0 HG3 MET A 132 12.052 -1.692 -3.126 1.00 0.00 H new ATOM 0 HE1 MET A 132 12.786 -5.427 -1.372 1.00 0.00 H new ATOM 0 HE2 MET A 132 12.916 -5.688 -3.127 1.00 0.00 H new ATOM 0 HE3 MET A 132 13.735 -4.301 -2.371 1.00 0.00 H new ATOM 412 N ALA A 133 9.770 -0.163 -6.844 1.00 0.00 N ATOM 413 CA ALA A 133 9.238 0.214 -8.158 1.00 0.00 C ATOM 414 C ALA A 133 8.731 1.641 -8.079 1.00 0.00 C ATOM 415 O ALA A 133 8.944 2.451 -8.980 1.00 0.00 O ATOM 416 CB ALA A 133 8.123 -0.714 -8.616 1.00 0.00 C ATOM 0 H ALA A 133 10.413 0.530 -6.460 1.00 0.00 H new ATOM 0 HA ALA A 133 10.039 0.130 -8.893 1.00 0.00 H new ATOM 0 HB1 ALA A 133 7.762 -0.394 -9.593 1.00 0.00 H new ATOM 0 HB2 ALA A 133 8.503 -1.733 -8.685 1.00 0.00 H new ATOM 0 HB3 ALA A 133 7.304 -0.681 -7.898 1.00 0.00 H new ATOM 422 N CYS A 134 8.085 1.937 -6.960 1.00 0.00 N ATOM 423 CA CYS A 134 7.560 3.263 -6.691 1.00 0.00 C ATOM 424 C CYS A 134 8.381 3.928 -5.587 1.00 0.00 C ATOM 425 O CYS A 134 8.232 5.120 -5.320 1.00 0.00 O ATOM 426 CB CYS A 134 6.087 3.178 -6.276 1.00 0.00 C ATOM 427 SG CYS A 134 5.808 2.335 -4.681 1.00 0.00 S ATOM 0 H CYS A 134 7.911 1.263 -6.215 1.00 0.00 H new ATOM 0 HA CYS A 134 7.630 3.863 -7.598 1.00 0.00 H new ATOM 0 HB2 CYS A 134 5.679 4.187 -6.218 1.00 0.00 H new ATOM 0 HB3 CYS A 134 5.531 2.654 -7.054 1.00 0.00 H new ATOM 0 HG CYS A 134 5.876 1.048 -4.853 1.00 0.00 H new ATOM 432 N GLY A 135 9.246 3.138 -4.943 1.00 0.00 N ATOM 433 CA GLY A 135 10.074 3.656 -3.873 1.00 0.00 C ATOM 434 C GLY A 135 9.244 4.243 -2.757 1.00 0.00 C ATOM 435 O GLY A 135 9.276 5.451 -2.523 1.00 0.00 O ATOM 0 H GLY A 135 9.383 2.148 -5.148 1.00 0.00 H new ATOM 0 HA2 GLY A 135 10.700 2.856 -3.478 1.00 0.00 H new ATOM 0 HA3 GLY A 135 10.744 4.420 -4.269 1.00 0.00 H new ATOM 439 N ALA A 136 8.480 3.395 -2.073 1.00 0.00 N ATOM 440 CA ALA A 136 7.626 3.875 -0.988 1.00 0.00 C ATOM 441 C ALA A 136 7.991 3.224 0.339 1.00 0.00 C ATOM 442 O ALA A 136 8.154 2.008 0.421 1.00 0.00 O ATOM 443 CB ALA A 136 6.180 3.555 -1.339 1.00 0.00 C ATOM 0 H ALA A 136 8.433 2.391 -2.245 1.00 0.00 H new ATOM 0 HA ALA A 136 7.766 4.950 -0.875 1.00 0.00 H new ATOM 0 HB1 ALA A 136 5.526 3.906 -0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 136 5.913 4.052 -2.272 1.00 0.00 H new ATOM 0 HB3 ALA A 136 6.064 2.478 -1.456 1.00 0.00 H new