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 -104:sc= 0.603 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 2.596 2.497 -0.697 1.00 0.00 N ATOM 324 CA ALA A 22 3.456 2.765 -1.848 1.00 0.00 C ATOM 325 C ALA A 22 3.948 4.196 -1.816 1.00 0.00 C ATOM 326 O ALA A 22 4.170 4.844 -2.847 1.00 0.00 O ATOM 327 CB ALA A 22 2.659 2.436 -3.122 1.00 0.00 C ATOM 0 HA ALA A 22 4.348 2.139 -1.826 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.278 2.627 -3.998 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.366 1.386 -3.107 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.767 3.061 -3.165 1.00 0.00 H new ATOM 333 N ARG A 23 4.098 4.724 -0.616 1.00 0.00 N ATOM 334 CA ARG A 23 4.601 6.080 -0.400 1.00 0.00 C ATOM 335 C ARG A 23 5.520 6.106 0.804 1.00 0.00 C ATOM 336 O ARG A 23 6.582 6.743 0.795 1.00 0.00 O ATOM 337 CB ARG A 23 3.392 7.049 -0.279 1.00 0.00 C ATOM 338 CG ARG A 23 3.793 8.509 0.108 1.00 0.00 C ATOM 339 CD ARG A 23 4.029 8.612 1.627 1.00 0.00 C ATOM 340 NE ARG A 23 4.046 10.043 2.020 1.00 0.00 N ATOM 341 CZ ARG A 23 3.563 10.541 3.152 1.00 0.00 C ATOM 342 NH1 ARG A 23 2.997 9.831 4.082 1.00 0.00 N ATOM 343 NH2 ARG A 23 3.667 11.810 3.335 1.00 0.00 N ATOM 0 H ARG A 23 3.875 4.226 0.246 1.00 0.00 H new ATOM 0 HA ARG A 23 5.202 6.414 -1.246 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.857 7.068 -1.228 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.700 6.661 0.469 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.696 8.800 -0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.007 9.202 -0.193 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.243 8.083 2.166 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.973 8.138 1.894 1.00 0.00 H new ATOM 0 HE ARG A 23 4.465 10.701 1.363 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.902 8.822 3.966 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.648 10.283 4.927 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.108 12.393 2.624 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.309 12.233 4.191 1.00 0.00 H new ATOM 357 N GLU A 24 5.140 5.394 1.847 1.00 0.00 N ATOM 358 CA GLU A 24 6.030 5.155 2.982 1.00 0.00 C ATOM 359 C GLU A 24 6.810 3.875 2.771 1.00 0.00 C ATOM 360 O GLU A 24 7.942 3.704 3.240 1.00 0.00 O ATOM 361 CB GLU A 24 5.192 5.085 4.289 1.00 0.00 C ATOM 362 CG GLU A 24 4.233 6.291 4.564 1.00 0.00 C ATOM 363 CD GLU A 24 3.157 6.135 5.639 1.00 0.00 C ATOM 364 OE1 GLU A 24 2.739 4.850 5.817 1.00 0.00 O ATOM 365 OE2 GLU A 24 2.714 7.079 6.282 1.00 0.00 O ATOM 0 H GLU A 24 4.218 4.967 1.938 1.00 0.00 H new ATOM 0 HA GLU A 24 6.743 5.975 3.066 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.596 4.173 4.265 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.878 4.995 5.131 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.848 7.150 4.833 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.733 6.538 3.627 1.00 0.00 H new ATOM 372 N LEU A 25 6.190 2.938 2.074 1.00 0.00 N ATOM 373 CA LEU A 25 6.832 1.674 1.727 1.00 0.00 C ATOM 374 C LEU A 25 7.952 1.871 0.733 1.00 0.00 C ATOM 375 O LEU A 25 8.905 1.077 0.670 1.00 0.00 O ATOM 376 CB LEU A 25 5.778 0.667 1.176 1.00 0.00 C ATOM 377 CG LEU A 25 6.280 -0.622 0.471 1.00 0.00 C ATOM 378 CD1 LEU A 25 5.770 -1.863 1.218 1.00 0.00 C ATOM 379 CD2 LEU A 25 5.856 -0.694 -1.005 1.00 0.00 C ATOM 0 H LEU A 25 5.233 3.027 1.733 1.00 0.00 H new ATOM 0 HA LEU A 25 7.272 1.263 2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.143 0.363 2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.144 1.204 0.471 1.00 0.00 H new ATOM 0 HG LEU A 25 7.369 -0.593 0.494 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.127 -2.762 0.716 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.140 -1.848 2.243 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.680 -1.861 1.226 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.234 -1.615 -1.448 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.768 -0.679 -1.072 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.265 0.161 -1.543 1.00 0.00 H new ATOM 391 N ILE A 26 7.856 2.904 -0.082 1.00 0.00 N ATOM 392 CA ILE A 26 8.858 3.177 -1.110 1.00 0.00 C ATOM 393 C ILE A 26 10.185 3.563 -0.501 1.00 0.00 C ATOM 394 O ILE A 26 11.252 3.401 -1.111 1.00 0.00 O ATOM 395 CB ILE A 26 8.347 4.270 -2.136 1.00 0.00 C ATOM 396 CG1 ILE A 26 7.757 3.691 -3.462 1.00 0.00 C ATOM 397 CG2 ILE A 26 9.447 5.312 -2.509 1.00 0.00 C ATOM 398 CD1 ILE A 26 6.629 4.516 -4.115 1.00 0.00 C ATOM 0 H ILE A 26 7.090 3.577 -0.056 1.00 0.00 H new ATOM 0 HA ILE A 26 9.016 2.254 -1.668 1.00 0.00 H new ATOM 0 HB ILE A 26 7.540 4.758 -1.590 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.568 3.587 -4.183 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.378 2.689 -3.261 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.039 6.035 -3.215 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.778 5.830 -1.609 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.294 4.799 -2.964 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.297 4.020 -5.027 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.792 4.600 -3.422 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.000 5.512 -4.358 1.00 0.00 H new ATOM 410 N SER A 27 10.148 4.112 0.700 1.00 0.00 N ATOM 411 CA SER A 27 11.365 4.381 1.462 1.00 0.00 C ATOM 412 C SER A 27 11.933 3.108 2.043 1.00 0.00 C ATOM 413 O SER A 27 13.146 2.971 2.259 1.00 0.00 O ATOM 414 CB SER A 27 11.106 5.444 2.558 1.00 0.00 C ATOM 415 OG SER A 27 11.914 5.249 3.724 1.00 0.00 O ATOM 0 H SER A 27 9.287 4.383 1.175 1.00 0.00 H new ATOM 0 HA SER A 27 12.111 4.788 0.780 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.300 6.435 2.149 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.054 5.417 2.842 1.00 0.00 H new ATOM 0 HG SER A 27 11.712 5.947 4.382 1.00 0.00 H new ATOM 421 N ARG A 28 11.064 2.160 2.339 1.00 0.00 N ATOM 422 CA ARG A 28 11.489 0.821 2.741 1.00 0.00 C ATOM 423 C ARG A 28 12.055 0.036 1.579 1.00 0.00 C ATOM 424 O ARG A 28 12.818 -0.929 1.764 1.00 0.00 O ATOM 425 CB ARG A 28 10.280 0.084 3.381 1.00 0.00 C ATOM 426 CG ARG A 28 10.503 -1.429 3.644 1.00 0.00 C ATOM 427 CD ARG A 28 9.188 -2.189 3.863 1.00 0.00 C ATOM 428 NE ARG A 28 8.798 -2.047 5.289 1.00 0.00 N ATOM 429 CZ ARG A 28 9.245 -2.797 6.288 1.00 0.00 C ATOM 430 NH1 ARG A 28 10.098 -3.768 6.151 1.00 0.00 N ATOM 431 NH2 ARG A 28 8.799 -2.542 7.467 1.00 0.00 N ATOM 0 H ARG A 28 10.052 2.288 2.310 1.00 0.00 H new ATOM 0 HA ARG A 28 12.293 0.910 3.472 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.035 0.570 4.325 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.415 0.201 2.729 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.035 -1.866 2.799 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.140 -1.552 4.520 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.407 -1.791 3.215 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.310 -3.241 3.606 1.00 0.00 H new ATOM 0 HE ARG A 28 8.130 -1.311 5.520 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.468 -3.995 5.228 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.397 -4.303 6.966 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.127 -1.787 7.606 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.117 -3.095 8.263 1.00 0.00 H new ATOM 445 N ILE A 29 11.713 0.420 0.365 1.00 0.00 N ATOM 446 CA ILE A 29 12.144 -0.293 -0.837 1.00 0.00 C ATOM 447 C ILE A 29 13.502 0.188 -1.290 1.00 0.00 C ATOM 448 O ILE A 29 14.331 -0.577 -1.803 1.00 0.00 O ATOM 449 CB ILE A 29 11.062 -0.180 -1.986 1.00 0.00 C ATOM 450 CG1 ILE A 29 9.894 -1.213 -1.874 1.00 0.00 C ATOM 451 CG2 ILE A 29 11.677 -0.292 -3.415 1.00 0.00 C ATOM 452 CD1 ILE A 29 10.191 -2.482 -1.048 1.00 0.00 C ATOM 0 H ILE A 29 11.129 1.234 0.176 1.00 0.00 H new ATOM 0 HA ILE A 29 12.240 -1.351 -0.591 1.00 0.00 H new ATOM 0 HB ILE A 29 10.651 0.819 -1.839 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.032 -0.711 -1.435 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.607 -1.517 -2.880 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.885 -0.207 -4.159 1.00 0.00 H new ATOM 0 HG22 ILE A 29 12.402 0.509 -3.563 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.174 -1.256 -3.523 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.311 -3.125 -1.039 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.028 -3.019 -1.494 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.444 -2.200 -0.026 1.00 0.00 H new ATOM 464 N LYS A 30 13.764 1.466 -1.088 1.00 0.00 N ATOM 465 CA LYS A 30 15.038 2.074 -1.461 1.00 0.00 C ATOM 466 C LYS A 30 16.164 1.546 -0.604 1.00 0.00 C ATOM 467 O LYS A 30 17.321 1.441 -1.039 1.00 0.00 O ATOM 468 CB LYS A 30 14.925 3.620 -1.342 1.00 0.00 C ATOM 469 CG LYS A 30 14.338 4.095 0.011 1.00 0.00 C ATOM 470 CD LYS A 30 15.376 4.555 1.038 1.00 0.00 C ATOM 471 CE LYS A 30 16.042 5.845 0.541 1.00 0.00 C ATOM 472 NZ LYS A 30 16.068 6.835 1.632 1.00 0.00 N ATOM 0 H LYS A 30 13.103 2.116 -0.661 1.00 0.00 H new ATOM 0 HA LYS A 30 15.267 1.812 -2.494 1.00 0.00 H new ATOM 0 HB2 LYS A 30 15.914 4.060 -1.474 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.299 3.994 -2.152 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.646 4.916 -0.178 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.756 3.281 0.444 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.899 4.727 2.003 1.00 0.00 H new ATOM 0 HD3 LYS A 30 16.126 3.779 1.187 1.00 0.00 H new ATOM 0 HE2 LYS A 30 17.056 5.636 0.201 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.495 6.244 -0.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.519 7.710 1.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.095 7.042 1.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 16.608 6.453 2.435 1.00 0.00 H new ATOM 486 N GLN A 31 15.859 1.227 0.639 1.00 0.00 N ATOM 487 CA GLN A 31 16.867 0.811 1.614 1.00 0.00 C ATOM 488 C GLN A 31 17.032 -0.690 1.646 1.00 0.00 C ATOM 489 O GLN A 31 17.284 -1.293 2.702 1.00 0.00 O ATOM 490 CB GLN A 31 16.448 1.343 3.004 1.00 0.00 C ATOM 491 CG GLN A 31 17.589 1.935 3.895 1.00 0.00 C ATOM 492 CD GLN A 31 17.423 1.933 5.420 1.00 0.00 C ATOM 493 OE1 GLN A 31 18.333 1.585 6.154 1.00 0.00 O ATOM 494 NE2 GLN A 31 16.280 2.284 5.953 1.00 0.00 N ATOM 0 H GLN A 31 14.908 1.247 1.008 1.00 0.00 H new ATOM 0 HA GLN A 31 17.833 1.226 1.326 1.00 0.00 H new ATOM 0 HB2 GLN A 31 15.691 2.114 2.861 1.00 0.00 H new ATOM 0 HB3 GLN A 31 15.974 0.529 3.552 1.00 0.00 H new ATOM 0 HG2 GLN A 31 18.503 1.389 3.664 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.747 2.967 3.583 1.00 0.00 H new ATOM 0 HE21 GLN A 31 15.507 2.578 5.355 1.00 0.00 H new ATOM 0 HE22 GLN A 31 16.162 2.264 6.966 1.00 0.00 H new ATOM 503 N SER A 32 16.920 -1.327 0.495 1.00 0.00 N ATOM 504 CA SER A 32 16.906 -2.785 0.418 1.00 0.00 C ATOM 505 C SER A 32 17.007 -3.259 -1.013 1.00 0.00 C ATOM 506 O SER A 32 16.322 -4.203 -1.436 1.00 0.00 O ATOM 507 CB SER A 32 15.648 -3.359 1.117 1.00 0.00 C ATOM 508 OG SER A 32 14.431 -3.013 0.448 1.00 0.00 O ATOM 0 H SER A 32 16.837 -0.859 -0.407 1.00 0.00 H new ATOM 0 HA SER A 32 17.783 -3.160 0.946 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.732 -4.445 1.170 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.610 -2.992 2.143 1.00 0.00 H new ATOM 0 HG SER A 32 13.972 -2.306 0.948 1.00 0.00 H new