USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 101 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 Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 1.920 4.529 3.647 1.00 0.00 N ATOM 324 CA ALA A 22 2.783 3.976 2.606 1.00 0.00 C ATOM 325 C ALA A 22 3.731 5.015 2.049 1.00 0.00 C ATOM 326 O ALA A 22 4.789 4.685 1.486 1.00 0.00 O ATOM 327 CB ALA A 22 1.872 3.370 1.523 1.00 0.00 C ATOM 0 HA ALA A 22 3.426 3.200 3.021 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.485 2.947 0.727 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.256 2.586 1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.229 4.148 1.111 1.00 0.00 H new ATOM 333 N ARG A 23 3.372 6.279 2.159 1.00 0.00 N ATOM 334 CA ARG A 23 4.167 7.367 1.594 1.00 0.00 C ATOM 335 C ARG A 23 5.496 7.496 2.299 1.00 0.00 C ATOM 336 O ARG A 23 6.562 7.585 1.676 1.00 0.00 O ATOM 337 CB ARG A 23 3.346 8.685 1.683 1.00 0.00 C ATOM 338 CG ARG A 23 1.931 8.601 1.051 1.00 0.00 C ATOM 339 CD ARG A 23 1.860 9.261 -0.332 1.00 0.00 C ATOM 340 NE ARG A 23 2.999 8.768 -1.149 1.00 0.00 N ATOM 341 CZ ARG A 23 2.990 8.611 -2.466 1.00 0.00 C ATOM 342 NH1 ARG A 23 1.969 8.869 -3.229 1.00 0.00 N ATOM 343 NH2 ARG A 23 4.066 8.175 -3.019 1.00 0.00 N ATOM 0 H ARG A 23 2.526 6.586 2.639 1.00 0.00 H new ATOM 0 HA ARG A 23 4.387 7.151 0.549 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.247 8.967 2.731 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.904 9.481 1.190 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.637 7.555 0.965 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.212 9.080 1.715 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.914 9.022 -0.818 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.904 10.346 -0.237 1.00 0.00 H new ATOM 0 HE ARG A 23 3.860 8.530 -0.656 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.102 9.217 -2.820 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.036 8.724 -4.236 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.884 7.964 -2.447 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.102 8.040 -4.029 1.00 0.00 H new ATOM 357 N GLU A 24 5.454 7.536 3.618 1.00 0.00 N ATOM 358 CA GLU A 24 6.651 7.756 4.425 1.00 0.00 C ATOM 359 C GLU A 24 7.462 6.487 4.544 1.00 0.00 C ATOM 360 O GLU A 24 8.700 6.495 4.527 1.00 0.00 O ATOM 361 CB GLU A 24 6.215 8.280 5.822 1.00 0.00 C ATOM 362 CG GLU A 24 5.189 9.461 5.853 1.00 0.00 C ATOM 363 CD GLU A 24 4.288 9.610 7.082 1.00 0.00 C ATOM 364 OE1 GLU A 24 4.035 8.681 7.838 1.00 0.00 O ATOM 365 OE2 GLU A 24 3.797 10.868 7.253 1.00 0.00 O ATOM 0 H GLU A 24 4.599 7.418 4.161 1.00 0.00 H new ATOM 0 HA GLU A 24 7.289 8.497 3.943 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.787 7.446 6.378 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.110 8.595 6.359 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.748 10.390 5.736 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.545 9.365 4.979 1.00 0.00 H new ATOM 372 N LEU A 25 6.773 5.371 4.694 1.00 0.00 N ATOM 373 CA LEU A 25 7.408 4.055 4.668 1.00 0.00 C ATOM 374 C LEU A 25 8.131 3.813 3.363 1.00 0.00 C ATOM 375 O LEU A 25 9.102 3.041 3.297 1.00 0.00 O ATOM 376 CB LEU A 25 6.356 2.940 4.936 1.00 0.00 C ATOM 377 CG LEU A 25 6.464 1.607 4.146 1.00 0.00 C ATOM 378 CD1 LEU A 25 6.115 0.424 5.059 1.00 0.00 C ATOM 379 CD2 LEU A 25 5.565 1.582 2.899 1.00 0.00 C ATOM 0 H LEU A 25 5.763 5.345 4.837 1.00 0.00 H new ATOM 0 HA LEU A 25 8.154 4.027 5.462 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.394 2.699 5.998 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.370 3.362 4.740 1.00 0.00 H new ATOM 0 HG LEU A 25 7.496 1.524 3.804 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.194 -0.506 4.496 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.807 0.398 5.901 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.096 0.539 5.430 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.681 0.627 2.386 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.525 1.709 3.198 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.851 2.392 2.228 1.00 0.00 H new ATOM 391 N ILE A 26 7.695 4.468 2.304 1.00 0.00 N ATOM 392 CA ILE A 26 8.330 4.341 0.995 1.00 0.00 C ATOM 393 C ILE A 26 9.710 4.955 0.996 1.00 0.00 C ATOM 394 O ILE A 26 10.613 4.532 0.261 1.00 0.00 O ATOM 395 CB ILE A 26 7.418 4.948 -0.148 1.00 0.00 C ATOM 396 CG1 ILE A 26 6.423 3.933 -0.798 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.245 5.615 -1.291 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.120 4.536 -1.361 1.00 0.00 C ATOM 0 H ILE A 26 6.895 5.101 2.320 1.00 0.00 H new ATOM 0 HA ILE A 26 8.448 3.278 0.783 1.00 0.00 H new ATOM 0 HB ILE A 26 6.834 5.701 0.382 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.939 3.414 -1.606 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.161 3.182 -0.053 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.567 6.013 -2.046 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.846 6.426 -0.880 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.900 4.873 -1.747 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.506 3.742 -1.787 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.571 5.029 -0.559 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.361 5.264 -2.136 1.00 0.00 H new ATOM 410 N SER A 27 9.893 5.984 1.802 1.00 0.00 N ATOM 411 CA SER A 27 11.214 6.569 2.018 1.00 0.00 C ATOM 412 C SER A 27 12.167 5.550 2.598 1.00 0.00 C ATOM 413 O SER A 27 13.362 5.514 2.276 1.00 0.00 O ATOM 414 CB SER A 27 11.120 7.832 2.909 1.00 0.00 C ATOM 415 OG SER A 27 12.211 7.947 3.829 1.00 0.00 O ATOM 0 H SER A 27 9.143 6.438 2.323 1.00 0.00 H new ATOM 0 HA SER A 27 11.612 6.878 1.051 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.092 8.717 2.274 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.183 7.809 3.465 1.00 0.00 H new ATOM 0 HG SER A 27 12.103 8.761 4.364 1.00 0.00 H new ATOM 421 N ARG A 28 11.645 4.685 3.448 1.00 0.00 N ATOM 422 CA ARG A 28 12.415 3.573 4.002 1.00 0.00 C ATOM 423 C ARG A 28 12.646 2.483 2.982 1.00 0.00 C ATOM 424 O ARG A 28 13.649 1.752 3.032 1.00 0.00 O ATOM 425 CB ARG A 28 11.668 3.024 5.250 1.00 0.00 C ATOM 426 CG ARG A 28 12.122 1.616 5.718 1.00 0.00 C ATOM 427 CD ARG A 28 11.080 0.929 6.611 1.00 0.00 C ATOM 428 NE ARG A 28 11.379 1.271 8.025 1.00 0.00 N ATOM 429 CZ ARG A 28 12.199 0.600 8.823 1.00 0.00 C ATOM 430 NH1 ARG A 28 12.857 -0.464 8.470 1.00 0.00 N ATOM 431 NH2 ARG A 28 12.348 1.037 10.023 1.00 0.00 N ATOM 0 H ARG A 28 10.680 4.728 3.776 1.00 0.00 H new ATOM 0 HA ARG A 28 13.401 3.935 4.292 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.803 3.725 6.073 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.601 2.991 5.031 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.316 0.992 4.846 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.062 1.703 6.263 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.076 1.259 6.345 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.110 -0.151 6.467 1.00 0.00 H new ATOM 0 HE ARG A 28 10.915 2.091 8.415 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.759 -0.834 7.524 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.471 -0.929 9.139 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.845 1.870 10.329 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.969 0.551 10.669 1.00 0.00 H new ATOM 445 N ILE A 29 11.722 2.326 2.054 1.00 0.00 N ATOM 446 CA ILE A 29 11.751 1.212 1.109 1.00 0.00 C ATOM 447 C ILE A 29 12.909 1.358 0.148 1.00 0.00 C ATOM 448 O ILE A 29 13.520 0.378 -0.299 1.00 0.00 O ATOM 449 CB ILE A 29 10.372 1.060 0.347 1.00 0.00 C ATOM 450 CG1 ILE A 29 9.311 0.185 1.088 1.00 0.00 C ATOM 451 CG2 ILE A 29 10.539 0.497 -1.099 1.00 0.00 C ATOM 452 CD1 ILE A 29 8.032 0.919 1.541 1.00 0.00 C ATOM 0 H ILE A 29 10.932 2.959 1.929 1.00 0.00 H new ATOM 0 HA ILE A 29 11.902 0.293 1.675 1.00 0.00 H new ATOM 0 HB ILE A 29 10.001 2.084 0.311 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.023 -0.636 0.432 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.782 -0.259 1.965 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.561 0.414 -1.573 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.168 1.170 -1.681 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.005 -0.487 -1.055 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.368 0.216 2.043 1.00 0.00 H new ATOM 0 HD12 ILE A 29 8.298 1.722 2.229 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.526 1.339 0.672 1.00 0.00 H new ATOM 464 N LYS A 30 13.243 2.597 -0.168 1.00 0.00 N ATOM 465 CA LYS A 30 14.430 2.903 -0.961 1.00 0.00 C ATOM 466 C LYS A 30 15.649 2.205 -0.406 1.00 0.00 C ATOM 467 O LYS A 30 16.509 1.706 -1.144 1.00 0.00 O ATOM 468 CB LYS A 30 14.642 4.442 -1.001 1.00 0.00 C ATOM 469 CG LYS A 30 15.955 4.900 -0.319 1.00 0.00 C ATOM 470 CD LYS A 30 15.771 5.909 0.818 1.00 0.00 C ATOM 471 CE LYS A 30 16.741 7.081 0.617 1.00 0.00 C ATOM 472 NZ LYS A 30 16.891 7.817 1.885 1.00 0.00 N ATOM 0 H LYS A 30 12.706 3.417 0.114 1.00 0.00 H new ATOM 0 HA LYS A 30 14.280 2.537 -1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.646 4.774 -2.039 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.798 4.930 -0.513 1.00 0.00 H new ATOM 0 HG2 LYS A 30 16.469 4.023 0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 30 16.606 5.340 -1.075 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.743 6.271 0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 30 15.956 5.429 1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 30 17.710 6.712 0.282 1.00 0.00 H new ATOM 0 HE3 LYS A 30 16.367 7.747 -0.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 17.548 8.612 1.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.965 8.181 2.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 17.266 7.178 2.615 1.00 0.00 H new ATOM 486 N GLN A 31 15.759 2.185 0.908 1.00 0.00 N ATOM 487 CA GLN A 31 16.880 1.541 1.591 1.00 0.00 C ATOM 488 C GLN A 31 16.570 0.102 1.932 1.00 0.00 C ATOM 489 O GLN A 31 16.863 -0.380 3.037 1.00 0.00 O ATOM 490 CB GLN A 31 17.206 2.348 2.868 1.00 0.00 C ATOM 491 CG GLN A 31 18.724 2.570 3.178 1.00 0.00 C ATOM 492 CD GLN A 31 19.158 2.858 4.620 1.00 0.00 C ATOM 493 OE1 GLN A 31 20.085 2.252 5.133 1.00 0.00 O ATOM 494 NE2 GLN A 31 18.514 3.749 5.331 1.00 0.00 N ATOM 0 H GLN A 31 15.079 2.612 1.537 1.00 0.00 H new ATOM 0 HA GLN A 31 17.744 1.529 0.927 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.727 3.324 2.788 1.00 0.00 H new ATOM 0 HB3 GLN A 31 16.754 1.839 3.719 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.260 1.681 2.845 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.067 3.400 2.560 1.00 0.00 H new ATOM 0 HE21 GLN A 31 17.737 4.265 4.919 1.00 0.00 H new ATOM 0 HE22 GLN A 31 18.790 3.927 6.297 1.00 0.00 H new ATOM 503 N SER A 32 15.997 -0.621 0.988 1.00 0.00 N ATOM 504 CA SER A 32 15.648 -2.024 1.192 1.00 0.00 C ATOM 505 C SER A 32 15.052 -2.626 -0.059 1.00 0.00 C ATOM 506 O SER A 32 14.013 -3.299 -0.030 1.00 0.00 O ATOM 507 CB SER A 32 14.699 -2.186 2.407 1.00 0.00 C ATOM 508 OG SER A 32 15.019 -3.324 3.215 1.00 0.00 O ATOM 0 H SER A 32 15.760 -0.261 0.064 1.00 0.00 H new ATOM 0 HA SER A 32 16.565 -2.571 1.412 1.00 0.00 H new ATOM 0 HB2 SER A 32 14.745 -1.286 3.021 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.673 -2.276 2.051 1.00 0.00 H new ATOM 0 HG SER A 32 14.392 -3.378 3.966 1.00 0.00 H new