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= 0.0601 USER MOD Set 1.2: A 134 CYS SG : rot -75:sc= 0.0646 USER MOD Single : A 122 LYS NZ :NH3+ -115:sc= 0.187 (180deg=0) USER MOD Single : A 127 HIS : no HD1:sc=-0.00765 K(o=-0.0076,f=-1.4) USER MOD Single : A 130 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.343) USER MOD Single : A 132 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N LYS A 122 10.731 -6.362 9.659 1.00 0.00 N ATOM 225 CA LYS A 122 10.339 -5.972 11.009 1.00 0.00 C ATOM 226 C LYS A 122 11.512 -6.114 11.974 1.00 0.00 C ATOM 227 O LYS A 122 12.199 -7.135 11.989 1.00 0.00 O ATOM 228 CB LYS A 122 9.190 -6.876 11.464 1.00 0.00 C ATOM 229 CG LYS A 122 8.802 -6.691 12.923 1.00 0.00 C ATOM 230 CD LYS A 122 9.655 -7.554 13.842 1.00 0.00 C ATOM 231 CE LYS A 122 8.841 -8.669 14.479 1.00 0.00 C ATOM 232 NZ LYS A 122 8.638 -8.447 15.937 1.00 0.00 N ATOM 0 HA LYS A 122 10.024 -4.929 11.004 1.00 0.00 H new ATOM 0 HB2 LYS A 122 8.318 -6.682 10.839 1.00 0.00 H new ATOM 0 HB3 LYS A 122 9.473 -7.916 11.302 1.00 0.00 H new ATOM 0 HG2 LYS A 122 8.914 -5.643 13.200 1.00 0.00 H new ATOM 0 HG3 LYS A 122 7.751 -6.946 13.056 1.00 0.00 H new ATOM 0 HD2 LYS A 122 10.481 -7.984 13.275 1.00 0.00 H new ATOM 0 HD3 LYS A 122 10.094 -6.932 14.622 1.00 0.00 H new ATOM 0 HE2 LYS A 122 7.872 -8.739 13.984 1.00 0.00 H new ATOM 0 HE3 LYS A 122 9.347 -9.622 14.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 9.122 -9.195 16.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 9.029 -7.521 16.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 7.621 -8.469 16.153 1.00 0.00 H new ATOM 246 N GLU A 123 11.686 -5.114 12.833 1.00 0.00 N ATOM 247 CA GLU A 123 12.745 -5.145 13.842 1.00 0.00 C ATOM 248 C GLU A 123 12.150 -4.804 15.200 1.00 0.00 C ATOM 249 O GLU A 123 11.391 -3.842 15.313 1.00 0.00 O ATOM 250 CB GLU A 123 13.803 -4.102 13.481 1.00 0.00 C ATOM 251 CG GLU A 123 14.800 -4.582 12.441 1.00 0.00 C ATOM 252 CD GLU A 123 16.019 -3.685 12.345 1.00 0.00 C ATOM 253 OE1 GLU A 123 15.849 -2.448 12.383 1.00 0.00 O ATOM 254 OE2 GLU A 123 17.142 -4.219 12.234 1.00 0.00 O ATOM 0 H GLU A 123 11.110 -4.273 12.852 1.00 0.00 H new ATOM 0 HA GLU A 123 13.197 -6.136 13.877 1.00 0.00 H new ATOM 0 HB2 GLU A 123 13.306 -3.206 13.109 1.00 0.00 H new ATOM 0 HB3 GLU A 123 14.342 -3.816 14.384 1.00 0.00 H new ATOM 0 HG2 GLU A 123 15.117 -5.595 12.688 1.00 0.00 H new ATOM 0 HG3 GLU A 123 14.311 -4.629 11.468 1.00 0.00 H new ATOM 261 N GLY A 124 12.529 -5.526 16.242 1.00 0.00 N ATOM 262 CA GLY A 124 12.013 -5.215 17.569 1.00 0.00 C ATOM 263 C GLY A 124 10.489 -5.259 17.640 1.00 0.00 C ATOM 264 O GLY A 124 9.904 -6.336 17.752 1.00 0.00 O ATOM 0 H GLY A 124 13.176 -6.313 16.201 1.00 0.00 H new ATOM 0 HA2 GLY A 124 12.426 -5.922 18.288 1.00 0.00 H new ATOM 0 HA3 GLY A 124 12.357 -4.223 17.864 1.00 0.00 H new ATOM 268 N ARG A 125 9.845 -4.087 17.586 1.00 0.00 N ATOM 269 CA ARG A 125 8.379 -4.010 17.657 1.00 0.00 C ATOM 270 C ARG A 125 7.819 -2.950 16.700 1.00 0.00 C ATOM 271 O ARG A 125 6.821 -2.293 16.994 1.00 0.00 O ATOM 272 CB ARG A 125 7.937 -3.699 19.089 1.00 0.00 C ATOM 273 CG ARG A 125 7.948 -4.911 20.005 1.00 0.00 C ATOM 274 CD ARG A 125 6.755 -5.817 19.743 1.00 0.00 C ATOM 275 NE ARG A 125 6.365 -6.567 20.934 1.00 0.00 N ATOM 276 CZ ARG A 125 5.221 -7.239 21.046 1.00 0.00 C ATOM 277 NH1 ARG A 125 4.355 -7.257 20.040 1.00 0.00 N ATOM 278 NH2 ARG A 125 4.943 -7.893 22.164 1.00 0.00 N ATOM 0 H ARG A 125 10.311 -3.184 17.494 1.00 0.00 H new ATOM 0 HA ARG A 125 7.983 -4.979 17.354 1.00 0.00 H new ATOM 0 HB2 ARG A 125 8.592 -2.934 19.505 1.00 0.00 H new ATOM 0 HB3 ARG A 125 6.931 -3.280 19.067 1.00 0.00 H new ATOM 0 HG2 ARG A 125 8.871 -5.471 19.858 1.00 0.00 H new ATOM 0 HG3 ARG A 125 7.936 -4.583 21.044 1.00 0.00 H new ATOM 0 HD2 ARG A 125 5.912 -5.217 19.401 1.00 0.00 H new ATOM 0 HD3 ARG A 125 6.998 -6.513 18.940 1.00 0.00 H new ATOM 0 HE ARG A 125 7.007 -6.577 21.727 1.00 0.00 H new ATOM 0 HH11 ARG A 125 4.565 -6.755 19.177 1.00 0.00 H new ATOM 0 HH12 ARG A 125 3.480 -7.773 20.130 1.00 0.00 H new ATOM 0 HH21 ARG A 125 5.605 -7.882 22.940 1.00 0.00 H new ATOM 0 HH22 ARG A 125 4.066 -8.408 22.249 1.00 0.00 H new ATOM 292 N VAL A 126 8.478 -2.798 15.562 1.00 0.00 N ATOM 293 CA VAL A 126 8.101 -1.851 14.543 1.00 0.00 C ATOM 294 C VAL A 126 8.133 -2.552 13.194 1.00 0.00 C ATOM 295 O VAL A 126 9.086 -3.261 12.860 1.00 0.00 O ATOM 296 CB VAL A 126 9.110 -0.685 14.506 1.00 0.00 C ATOM 297 CG1 VAL A 126 8.892 0.248 15.686 1.00 0.00 C ATOM 298 CG2 VAL A 126 10.537 -1.209 14.487 1.00 0.00 C ATOM 0 H VAL A 126 9.306 -3.344 15.323 1.00 0.00 H new ATOM 0 HA VAL A 126 7.105 -1.466 14.760 1.00 0.00 H new ATOM 0 HB VAL A 126 8.946 -0.119 13.589 1.00 0.00 H new ATOM 0 HG11 VAL A 126 9.613 1.064 15.643 1.00 0.00 H new ATOM 0 HG12 VAL A 126 7.881 0.654 15.647 1.00 0.00 H new ATOM 0 HG13 VAL A 126 9.025 -0.305 16.616 1.00 0.00 H new ATOM 0 HG21 VAL A 126 11.232 -0.370 14.461 1.00 0.00 H new ATOM 0 HG22 VAL A 126 10.718 -1.803 15.383 1.00 0.00 H new ATOM 0 HG23 VAL A 126 10.685 -1.830 13.604 1.00 0.00 H new ATOM 308 N HIS A 127 7.121 -2.280 12.401 1.00 0.00 N ATOM 309 CA HIS A 127 7.011 -2.839 11.057 1.00 0.00 C ATOM 310 C HIS A 127 7.234 -1.753 10.007 1.00 0.00 C ATOM 311 O HIS A 127 6.674 -0.663 10.094 1.00 0.00 O ATOM 312 CB HIS A 127 5.608 -3.428 10.888 1.00 0.00 C ATOM 313 CG HIS A 127 5.102 -4.134 12.109 1.00 0.00 C ATOM 314 ND1 HIS A 127 5.851 -5.055 12.808 1.00 0.00 N ATOM 315 CD2 HIS A 127 3.918 -4.044 12.760 1.00 0.00 C ATOM 316 CE1 HIS A 127 5.151 -5.503 13.834 1.00 0.00 C ATOM 317 NE2 HIS A 127 3.975 -4.904 13.828 1.00 0.00 N ATOM 0 H HIS A 127 6.348 -1.667 12.662 1.00 0.00 H new ATOM 0 HA HIS A 127 7.768 -3.612 10.923 1.00 0.00 H new ATOM 0 HB2 HIS A 127 4.916 -2.627 10.629 1.00 0.00 H new ATOM 0 HB3 HIS A 127 5.615 -4.127 10.051 1.00 0.00 H new ATOM 0 HD2 HIS A 127 3.084 -3.413 12.489 1.00 0.00 H new ATOM 0 HE1 HIS A 127 5.484 -6.235 14.555 1.00 0.00 H new ATOM 0 HE2 HIS A 127 3.229 -5.056 14.507 1.00 0.00 H new ATOM 325 N LEU A 128 7.992 -2.097 8.972 1.00 0.00 N ATOM 326 CA LEU A 128 8.261 -1.201 7.875 1.00 0.00 C ATOM 327 C LEU A 128 7.965 -1.922 6.571 1.00 0.00 C ATOM 328 O LEU A 128 8.374 -3.067 6.368 1.00 0.00 O ATOM 329 CB LEU A 128 9.737 -0.799 7.912 1.00 0.00 C ATOM 330 CG LEU A 128 10.052 0.431 8.766 1.00 0.00 C ATOM 331 CD1 LEU A 128 11.347 0.228 9.539 1.00 0.00 C ATOM 332 CD2 LEU A 128 10.138 1.676 7.897 1.00 0.00 C ATOM 0 H LEU A 128 8.435 -3.011 8.878 1.00 0.00 H new ATOM 0 HA LEU A 128 7.638 -0.310 7.953 1.00 0.00 H new ATOM 0 HB2 LEU A 128 10.318 -1.641 8.287 1.00 0.00 H new ATOM 0 HB3 LEU A 128 10.072 -0.610 6.892 1.00 0.00 H new ATOM 0 HG LEU A 128 9.243 0.568 9.483 1.00 0.00 H new ATOM 0 HD11 LEU A 128 11.554 1.113 10.140 1.00 0.00 H new ATOM 0 HD12 LEU A 128 11.249 -0.639 10.192 1.00 0.00 H new ATOM 0 HD13 LEU A 128 12.167 0.065 8.839 1.00 0.00 H new ATOM 0 HD21 LEU A 128 10.363 2.541 8.521 1.00 0.00 H new ATOM 0 HD22 LEU A 128 10.927 1.549 7.156 1.00 0.00 H new ATOM 0 HD23 LEU A 128 9.186 1.832 7.390 1.00 0.00 H new ATOM 344 N LEU A 129 7.328 -1.215 5.667 1.00 0.00 N ATOM 345 CA LEU A 129 7.017 -1.741 4.362 1.00 0.00 C ATOM 346 C LEU A 129 7.818 -0.984 3.320 1.00 0.00 C ATOM 347 O LEU A 129 7.879 0.245 3.325 1.00 0.00 O ATOM 348 CB LEU A 129 5.519 -1.572 4.100 1.00 0.00 C ATOM 349 CG LEU A 129 4.691 -2.851 4.230 1.00 0.00 C ATOM 350 CD1 LEU A 129 5.090 -3.856 3.159 1.00 0.00 C ATOM 351 CD2 LEU A 129 4.858 -3.454 5.617 1.00 0.00 C ATOM 0 H LEU A 129 7.011 -0.257 5.818 1.00 0.00 H new ATOM 0 HA LEU A 129 7.272 -2.799 4.311 1.00 0.00 H new ATOM 0 HB2 LEU A 129 5.125 -0.830 4.795 1.00 0.00 H new ATOM 0 HB3 LEU A 129 5.384 -1.171 3.096 1.00 0.00 H new ATOM 0 HG LEU A 129 3.640 -2.598 4.089 1.00 0.00 H new ATOM 0 HD11 LEU A 129 4.491 -4.760 3.267 1.00 0.00 H new ATOM 0 HD12 LEU A 129 4.920 -3.424 2.173 1.00 0.00 H new ATOM 0 HD13 LEU A 129 6.145 -4.105 3.269 1.00 0.00 H new ATOM 0 HD21 LEU A 129 4.262 -4.364 5.692 1.00 0.00 H new ATOM 0 HD22 LEU A 129 5.908 -3.693 5.786 1.00 0.00 H new ATOM 0 HD23 LEU A 129 4.524 -2.738 6.368 1.00 0.00 H new ATOM 363 N LYS A 130 8.363 -1.729 2.396 1.00 0.00 N ATOM 364 CA LYS A 130 9.133 -1.182 1.307 1.00 0.00 C ATOM 365 C LYS A 130 8.635 -1.759 -0.005 1.00 0.00 C ATOM 366 O LYS A 130 8.440 -2.967 -0.141 1.00 0.00 O ATOM 367 CB LYS A 130 10.604 -1.556 1.499 1.00 0.00 C ATOM 368 CG LYS A 130 11.173 -1.117 2.839 1.00 0.00 C ATOM 369 CD LYS A 130 12.613 -0.645 2.706 1.00 0.00 C ATOM 370 CE LYS A 130 13.527 -1.768 2.239 1.00 0.00 C ATOM 371 NZ LYS A 130 13.876 -1.637 0.797 1.00 0.00 N ATOM 0 H LYS A 130 8.285 -2.746 2.377 1.00 0.00 H new ATOM 0 HA LYS A 130 9.026 -0.097 1.289 1.00 0.00 H new ATOM 0 HB2 LYS A 130 10.711 -2.637 1.405 1.00 0.00 H new ATOM 0 HB3 LYS A 130 11.192 -1.106 0.699 1.00 0.00 H new ATOM 0 HG2 LYS A 130 10.562 -0.313 3.249 1.00 0.00 H new ATOM 0 HG3 LYS A 130 11.125 -1.946 3.545 1.00 0.00 H new ATOM 0 HD2 LYS A 130 12.662 0.183 1.999 1.00 0.00 H new ATOM 0 HD3 LYS A 130 12.963 -0.265 3.666 1.00 0.00 H new ATOM 0 HE2 LYS A 130 14.440 -1.765 2.835 1.00 0.00 H new ATOM 0 HE3 LYS A 130 13.039 -2.728 2.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 14.745 -2.174 0.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 13.098 -2.011 0.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 14.029 -0.634 0.567 1.00 0.00 H new ATOM 385 N CYS A 131 8.530 -0.897 -0.988 1.00 0.00 N ATOM 386 CA CYS A 131 8.136 -1.282 -2.317 1.00 0.00 C ATOM 387 C CYS A 131 9.276 -0.947 -3.244 1.00 0.00 C ATOM 388 O CYS A 131 9.834 0.160 -3.185 1.00 0.00 O ATOM 389 CB CYS A 131 6.890 -0.494 -2.728 1.00 0.00 C ATOM 390 SG CYS A 131 6.297 -0.863 -4.415 1.00 0.00 S ATOM 0 H CYS A 131 8.718 0.100 -0.884 1.00 0.00 H new ATOM 0 HA CYS A 131 7.907 -2.347 -2.360 1.00 0.00 H new ATOM 0 HB2 CYS A 131 6.090 -0.705 -2.019 1.00 0.00 H new ATOM 0 HB3 CYS A 131 7.107 0.572 -2.656 1.00 0.00 H new ATOM 0 HG CYS A 131 5.240 -0.150 -4.669 1.00 0.00 H new ATOM 395 N MET A 132 9.573 -1.867 -4.146 1.00 0.00 N ATOM 396 CA MET A 132 10.620 -1.644 -5.106 1.00 0.00 C ATOM 397 C MET A 132 10.018 -1.438 -6.478 1.00 0.00 C ATOM 398 O MET A 132 9.185 -2.220 -6.945 1.00 0.00 O ATOM 399 CB MET A 132 11.574 -2.841 -5.124 1.00 0.00 C ATOM 400 CG MET A 132 12.900 -2.570 -4.431 1.00 0.00 C ATOM 401 SD MET A 132 13.521 -4.005 -3.534 1.00 0.00 S ATOM 402 CE MET A 132 14.930 -3.292 -2.689 1.00 0.00 C ATOM 0 H MET A 132 9.102 -2.768 -4.227 1.00 0.00 H new ATOM 0 HA MET A 132 11.180 -0.752 -4.826 1.00 0.00 H new ATOM 0 HB2 MET A 132 11.088 -3.690 -4.643 1.00 0.00 H new ATOM 0 HB3 MET A 132 11.765 -3.128 -6.158 1.00 0.00 H new ATOM 0 HG2 MET A 132 13.637 -2.263 -5.173 1.00 0.00 H new ATOM 0 HG3 MET A 132 12.780 -1.737 -3.738 1.00 0.00 H new ATOM 0 HE1 MET A 132 15.421 -4.059 -2.090 1.00 0.00 H new ATOM 0 HE2 MET A 132 15.634 -2.899 -3.423 1.00 0.00 H new ATOM 0 HE3 MET A 132 14.594 -2.484 -2.039 1.00 0.00 H new ATOM 412 N ALA A 133 10.486 -0.366 -7.093 1.00 0.00 N ATOM 413 CA ALA A 133 10.070 0.075 -8.426 1.00 0.00 C ATOM 414 C ALA A 133 9.847 1.576 -8.375 1.00 0.00 C ATOM 415 O ALA A 133 10.196 2.313 -9.297 1.00 0.00 O ATOM 416 CB ALA A 133 8.805 -0.633 -8.899 1.00 0.00 C ATOM 0 H ALA A 133 11.187 0.244 -6.672 1.00 0.00 H new ATOM 0 HA ALA A 133 10.852 -0.177 -9.142 1.00 0.00 H new ATOM 0 HB1 ALA A 133 8.536 -0.273 -9.892 1.00 0.00 H new ATOM 0 HB2 ALA A 133 8.983 -1.708 -8.939 1.00 0.00 H new ATOM 0 HB3 ALA A 133 7.991 -0.425 -8.205 1.00 0.00 H new ATOM 422 N CYS A 134 9.284 2.011 -7.252 1.00 0.00 N ATOM 423 CA CYS A 134 9.023 3.417 -6.999 1.00 0.00 C ATOM 424 C CYS A 134 9.865 3.899 -5.817 1.00 0.00 C ATOM 425 O CYS A 134 9.962 5.099 -5.560 1.00 0.00 O ATOM 426 CB CYS A 134 7.536 3.635 -6.703 1.00 0.00 C ATOM 427 SG CYS A 134 6.968 2.879 -5.141 1.00 0.00 S ATOM 0 H CYS A 134 8.997 1.394 -6.492 1.00 0.00 H new ATOM 0 HA CYS A 134 9.292 3.989 -7.887 1.00 0.00 H new ATOM 0 HB2 CYS A 134 7.337 4.706 -6.669 1.00 0.00 H new ATOM 0 HB3 CYS A 134 6.949 3.227 -7.526 1.00 0.00 H new ATOM 0 HG CYS A 134 6.859 1.593 -5.296 1.00 0.00 H new ATOM 432 N GLY A 135 10.463 2.948 -5.091 1.00 0.00 N ATOM 433 CA GLY A 135 11.274 3.290 -3.940 1.00 0.00 C ATOM 434 C GLY A 135 10.471 4.027 -2.895 1.00 0.00 C ATOM 435 O GLY A 135 10.689 5.217 -2.663 1.00 0.00 O ATOM 0 H GLY A 135 10.396 1.949 -5.285 1.00 0.00 H new ATOM 0 HA2 GLY A 135 11.692 2.382 -3.505 1.00 0.00 H new ATOM 0 HA3 GLY A 135 12.114 3.908 -4.257 1.00 0.00 H new ATOM 439 N ALA A 136 9.520 3.333 -2.276 1.00 0.00 N ATOM 440 CA ALA A 136 8.673 3.969 -1.265 1.00 0.00 C ATOM 441 C ALA A 136 8.735 3.229 0.065 1.00 0.00 C ATOM 442 O ALA A 136 8.620 2.005 0.109 1.00 0.00 O ATOM 443 CB ALA A 136 7.242 3.983 -1.779 1.00 0.00 C ATOM 0 H ALA A 136 9.317 2.349 -2.450 1.00 0.00 H new ATOM 0 HA ALA A 136 9.032 4.984 -1.092 1.00 0.00 H new ATOM 0 HB1 ALA A 136 6.594 4.453 -1.039 1.00 0.00 H new ATOM 0 HB2 ALA A 136 7.196 4.545 -2.712 1.00 0.00 H new ATOM 0 HB3 ALA A 136 6.909 2.960 -1.955 1.00 0.00 H new