USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 108 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 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 45 ASN : amide:sc= -0.216 K(o=-0.22,f=-1.2!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 3.199 0.012 0.767 1.00 0.00 N ATOM 281 CA LYS A 38 3.813 -1.251 0.451 1.00 0.00 C ATOM 282 C LYS A 38 3.977 -1.369 -1.029 1.00 0.00 C ATOM 283 O LYS A 38 4.924 -1.962 -1.522 1.00 0.00 O ATOM 284 CB LYS A 38 2.946 -2.379 0.964 1.00 0.00 C ATOM 285 CG LYS A 38 3.445 -3.758 0.581 1.00 0.00 C ATOM 286 CD LYS A 38 2.445 -4.835 0.967 1.00 0.00 C ATOM 287 CE LYS A 38 3.087 -5.919 1.819 1.00 0.00 C ATOM 288 NZ LYS A 38 2.203 -6.340 2.941 1.00 0.00 N ATOM 0 HA LYS A 38 4.792 -1.309 0.926 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.886 -2.313 2.050 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.934 -2.250 0.581 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.627 -3.796 -0.493 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.398 -3.951 1.073 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.618 -4.384 1.515 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.025 -5.281 0.066 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.317 -6.782 1.195 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.033 -5.554 2.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.677 -7.080 3.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.003 -5.522 3.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.310 -6.713 2.559 1.00 0.00 H new ATOM 302 N ASP A 39 3.062 -0.751 -1.729 1.00 0.00 N ATOM 303 CA ASP A 39 3.121 -0.737 -3.174 1.00 0.00 C ATOM 304 C ASP A 39 4.126 0.315 -3.606 1.00 0.00 C ATOM 305 O ASP A 39 4.235 0.656 -4.784 1.00 0.00 O ATOM 306 CB ASP A 39 1.752 -0.445 -3.765 1.00 0.00 C ATOM 307 CG ASP A 39 1.501 -1.203 -5.053 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.044 -0.791 -6.100 1.00 0.00 O ATOM 309 OD2 ASP A 39 0.762 -2.210 -5.015 1.00 0.00 O ATOM 0 H ASP A 39 2.268 -0.251 -1.328 1.00 0.00 H new ATOM 0 HA ASP A 39 3.434 -1.716 -3.538 1.00 0.00 H new ATOM 0 HB2 ASP A 39 0.983 -0.706 -3.038 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.662 0.625 -3.954 1.00 0.00 H new ATOM 314 N GLN A 40 4.847 0.838 -2.617 1.00 0.00 N ATOM 315 CA GLN A 40 5.832 1.863 -2.843 1.00 0.00 C ATOM 316 C GLN A 40 7.150 1.571 -2.119 1.00 0.00 C ATOM 317 O GLN A 40 8.214 2.000 -2.564 1.00 0.00 O ATOM 318 CB GLN A 40 5.253 3.207 -2.410 1.00 0.00 C ATOM 319 CG GLN A 40 5.326 3.479 -0.913 1.00 0.00 C ATOM 320 CD GLN A 40 5.658 4.925 -0.600 1.00 0.00 C ATOM 321 OE1 GLN A 40 6.739 5.412 -0.931 1.00 0.00 O ATOM 322 NE2 GLN A 40 4.726 5.620 0.043 1.00 0.00 N ATOM 0 H GLN A 40 4.756 0.555 -1.641 1.00 0.00 H new ATOM 0 HA GLN A 40 6.069 1.889 -3.907 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.782 4.002 -2.936 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.210 3.256 -2.724 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.372 3.221 -0.453 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.080 2.832 -0.466 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.844 5.176 0.298 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.893 6.598 0.281 1.00 0.00 H new ATOM 331 N VAL A 41 7.079 0.854 -0.998 1.00 0.00 N ATOM 332 CA VAL A 41 8.277 0.532 -0.229 1.00 0.00 C ATOM 333 C VAL A 41 9.096 -0.547 -0.914 1.00 0.00 C ATOM 334 O VAL A 41 10.312 -0.422 -1.035 1.00 0.00 O ATOM 335 CB VAL A 41 7.931 0.112 1.212 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.024 -0.757 1.824 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.679 1.339 2.075 1.00 0.00 C ATOM 0 H VAL A 41 6.211 0.488 -0.606 1.00 0.00 H new ATOM 0 HA VAL A 41 8.879 1.439 -0.178 1.00 0.00 H new ATOM 0 HB VAL A 41 7.020 -0.486 1.173 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.743 -1.033 2.840 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.150 -1.659 1.225 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.962 -0.201 1.845 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.436 1.026 3.090 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.573 1.962 2.092 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.847 1.910 1.662 1.00 0.00 H new ATOM 347 N GLU A 42 8.427 -1.600 -1.363 1.00 0.00 N ATOM 348 CA GLU A 42 9.113 -2.701 -2.058 1.00 0.00 C ATOM 349 C GLU A 42 10.187 -2.136 -2.986 1.00 0.00 C ATOM 350 O GLU A 42 11.253 -2.727 -3.163 1.00 0.00 O ATOM 351 CB GLU A 42 8.149 -3.587 -2.878 1.00 0.00 C ATOM 352 CG GLU A 42 6.686 -3.162 -2.867 1.00 0.00 C ATOM 353 CD GLU A 42 5.901 -3.767 -4.015 1.00 0.00 C ATOM 354 OE1 GLU A 42 5.408 -4.904 -3.863 1.00 0.00 O ATOM 355 OE2 GLU A 42 5.780 -3.103 -5.066 1.00 0.00 O ATOM 0 H GLU A 42 7.419 -1.723 -1.264 1.00 0.00 H new ATOM 0 HA GLU A 42 9.560 -3.330 -1.288 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.494 -3.607 -3.912 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.214 -4.608 -2.501 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.231 -3.459 -1.922 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.626 -2.075 -2.922 1.00 0.00 H new ATOM 362 N ASP A 43 9.892 -0.971 -3.556 1.00 0.00 N ATOM 363 CA ASP A 43 10.815 -0.284 -4.449 1.00 0.00 C ATOM 364 C ASP A 43 12.113 0.014 -3.743 1.00 0.00 C ATOM 365 O ASP A 43 13.199 -0.201 -4.275 1.00 0.00 O ATOM 366 CB ASP A 43 10.196 1.028 -4.922 1.00 0.00 C ATOM 367 CG ASP A 43 9.728 0.970 -6.363 1.00 0.00 C ATOM 368 OD1 ASP A 43 9.213 -0.089 -6.778 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.876 1.985 -7.076 1.00 0.00 O ATOM 0 H ASP A 43 9.010 -0.480 -3.412 1.00 0.00 H new ATOM 0 HA ASP A 43 11.012 -0.932 -5.303 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.351 1.278 -4.280 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.927 1.829 -4.814 1.00 0.00 H new ATOM 374 N LEU A 44 11.984 0.521 -2.540 1.00 0.00 N ATOM 375 CA LEU A 44 13.131 0.874 -1.741 1.00 0.00 C ATOM 376 C LEU A 44 13.875 -0.356 -1.236 1.00 0.00 C ATOM 377 O LEU A 44 14.657 -0.289 -0.288 1.00 0.00 O ATOM 378 CB LEU A 44 12.725 1.790 -0.598 1.00 0.00 C ATOM 379 CG LEU A 44 12.566 3.244 -1.029 1.00 0.00 C ATOM 380 CD1 LEU A 44 11.144 3.727 -0.788 1.00 0.00 C ATOM 381 CD2 LEU A 44 13.568 4.134 -0.308 1.00 0.00 C ATOM 0 H LEU A 44 11.086 0.699 -2.090 1.00 0.00 H new ATOM 0 HA LEU A 44 13.826 1.418 -2.381 1.00 0.00 H new ATOM 0 HB2 LEU A 44 11.785 1.438 -0.173 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.474 1.730 0.192 1.00 0.00 H new ATOM 0 HG LEU A 44 12.767 3.304 -2.099 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.055 4.767 -1.103 1.00 0.00 H new ATOM 0 HD12 LEU A 44 10.449 3.113 -1.361 1.00 0.00 H new ATOM 0 HD13 LEU A 44 10.908 3.648 0.273 1.00 0.00 H new ATOM 0 HD21 LEU A 44 13.436 5.167 -0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 44 13.406 4.067 0.768 1.00 0.00 H new ATOM 0 HD23 LEU A 44 14.581 3.807 -0.543 1.00 0.00 H new ATOM 393 N ASN A 45 13.641 -1.465 -1.912 1.00 0.00 N ATOM 394 CA ASN A 45 14.286 -2.730 -1.608 1.00 0.00 C ATOM 395 C ASN A 45 14.611 -3.439 -2.917 1.00 0.00 C ATOM 396 O ASN A 45 15.661 -4.066 -3.061 1.00 0.00 O ATOM 397 CB ASN A 45 13.381 -3.596 -0.732 1.00 0.00 C ATOM 398 CG ASN A 45 13.920 -3.758 0.676 1.00 0.00 C ATOM 399 OD1 ASN A 45 15.132 -3.765 0.892 1.00 0.00 O ATOM 400 ND2 ASN A 45 13.020 -3.890 1.643 1.00 0.00 N ATOM 0 H ASN A 45 12.991 -1.514 -2.696 1.00 0.00 H new ATOM 0 HA ASN A 45 15.207 -2.550 -1.054 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.388 -3.150 -0.688 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.269 -4.579 -1.190 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.324 -4.003 2.610 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.025 -3.879 1.419 1.00 0.00 H new ATOM 407 N LEU A 46 13.708 -3.290 -3.881 1.00 0.00 N ATOM 408 CA LEU A 46 13.883 -3.861 -5.204 1.00 0.00 C ATOM 409 C LEU A 46 13.897 -2.734 -6.220 1.00 0.00 C ATOM 410 O LEU A 46 13.267 -2.803 -7.275 1.00 0.00 O ATOM 411 CB LEU A 46 12.769 -4.857 -5.521 1.00 0.00 C ATOM 412 CG LEU A 46 13.193 -6.055 -6.372 1.00 0.00 C ATOM 413 CD1 LEU A 46 14.111 -6.973 -5.580 1.00 0.00 C ATOM 414 CD2 LEU A 46 11.971 -6.814 -6.866 1.00 0.00 C ATOM 0 H LEU A 46 12.838 -2.771 -3.764 1.00 0.00 H new ATOM 0 HA LEU A 46 14.827 -4.405 -5.243 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.355 -5.226 -4.583 1.00 0.00 H new ATOM 0 HB3 LEU A 46 11.967 -4.329 -6.038 1.00 0.00 H new ATOM 0 HG LEU A 46 13.742 -5.687 -7.239 1.00 0.00 H new ATOM 0 HD11 LEU A 46 14.403 -7.820 -6.201 1.00 0.00 H new ATOM 0 HD12 LEU A 46 15.001 -6.423 -5.275 1.00 0.00 H new ATOM 0 HD13 LEU A 46 13.588 -7.335 -4.695 1.00 0.00 H new ATOM 0 HD21 LEU A 46 12.290 -7.663 -7.470 1.00 0.00 H new ATOM 0 HD22 LEU A 46 11.395 -7.172 -6.012 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.351 -6.152 -7.470 1.00 0.00 H new ATOM 426 N ASP A 47 14.634 -1.694 -5.864 1.00 0.00 N ATOM 427 CA ASP A 47 14.780 -0.510 -6.685 1.00 0.00 C ATOM 428 C ASP A 47 15.633 0.541 -5.977 1.00 0.00 C ATOM 429 O ASP A 47 16.312 1.339 -6.623 1.00 0.00 O ATOM 430 CB ASP A 47 13.416 0.083 -7.031 1.00 0.00 C ATOM 431 CG ASP A 47 12.936 -0.328 -8.409 1.00 0.00 C ATOM 432 OD1 ASP A 47 13.788 -0.662 -9.259 1.00 0.00 O ATOM 433 OD2 ASP A 47 11.708 -0.314 -8.639 1.00 0.00 O ATOM 0 H ASP A 47 15.152 -1.651 -4.986 1.00 0.00 H new ATOM 0 HA ASP A 47 15.280 -0.807 -7.607 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.686 -0.234 -6.286 1.00 0.00 H new ATOM 0 HB3 ASP A 47 13.473 1.170 -6.979 1.00 0.00 H new ATOM 438 N SER A 48 15.595 0.539 -4.647 1.00 0.00 N ATOM 439 CA SER A 48 16.371 1.499 -3.866 1.00 0.00 C ATOM 440 C SER A 48 17.850 1.283 -4.110 1.00 0.00 C ATOM 441 O SER A 48 18.619 2.232 -4.264 1.00 0.00 O ATOM 442 CB SER A 48 16.091 1.365 -2.369 1.00 0.00 C ATOM 443 OG SER A 48 17.220 1.743 -1.598 1.00 0.00 O ATOM 0 H SER A 48 15.040 -0.111 -4.091 1.00 0.00 H new ATOM 0 HA SER A 48 16.076 2.499 -4.185 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.238 1.988 -2.099 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.819 0.335 -2.138 1.00 0.00 H new ATOM 0 HG SER A 48 17.012 1.649 -0.645 1.00 0.00 H new ATOM 449 N LEU A 49 18.235 0.014 -4.160 1.00 0.00 N ATOM 450 CA LEU A 49 19.624 -0.352 -4.406 1.00 0.00 C ATOM 451 C LEU A 49 19.901 -0.353 -5.906 1.00 0.00 C ATOM 452 O LEU A 49 20.895 -0.903 -6.381 1.00 0.00 O ATOM 453 CB LEU A 49 19.919 -1.721 -3.784 1.00 0.00 C ATOM 454 CG LEU A 49 19.784 -2.921 -4.728 1.00 0.00 C ATOM 455 CD1 LEU A 49 21.155 -3.433 -5.146 1.00 0.00 C ATOM 456 CD2 LEU A 49 18.975 -4.030 -4.071 1.00 0.00 C ATOM 0 H LEU A 49 17.605 -0.779 -4.034 1.00 0.00 H new ATOM 0 HA LEU A 49 20.284 0.380 -3.940 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.933 -1.708 -3.385 1.00 0.00 H new ATOM 0 HB3 LEU A 49 19.246 -1.869 -2.939 1.00 0.00 H new ATOM 0 HG LEU A 49 19.255 -2.594 -5.623 1.00 0.00 H new ATOM 0 HD11 LEU A 49 21.037 -4.285 -5.816 1.00 0.00 H new ATOM 0 HD12 LEU A 49 21.698 -2.640 -5.660 1.00 0.00 H new ATOM 0 HD13 LEU A 49 21.713 -3.741 -4.262 1.00 0.00 H new ATOM 0 HD21 LEU A 49 18.890 -4.873 -4.756 1.00 0.00 H new ATOM 0 HD22 LEU A 49 19.475 -4.353 -3.158 1.00 0.00 H new ATOM 0 HD23 LEU A 49 17.980 -3.659 -3.827 1.00 0.00 H new ATOM 468 N TRP A 50 18.987 0.269 -6.629 1.00 0.00 N ATOM 469 CA TRP A 50 19.046 0.378 -8.073 1.00 0.00 C ATOM 470 C TRP A 50 19.127 1.845 -8.480 1.00 0.00 C ATOM 471 O TRP A 50 19.403 2.177 -9.632 1.00 0.00 O ATOM 472 CB TRP A 50 17.785 -0.245 -8.671 1.00 0.00 C ATOM 473 CG TRP A 50 17.437 -1.580 -8.086 1.00 0.00 C ATOM 474 CD1 TRP A 50 17.313 -1.887 -6.763 1.00 0.00 C ATOM 475 CD2 TRP A 50 17.147 -2.780 -8.804 1.00 0.00 C ATOM 476 NE1 TRP A 50 16.986 -3.214 -6.614 1.00 0.00 N ATOM 477 CE2 TRP A 50 16.877 -3.784 -7.855 1.00 0.00 C ATOM 478 CE3 TRP A 50 17.096 -3.102 -10.157 1.00 0.00 C ATOM 479 CZ2 TRP A 50 16.562 -5.089 -8.222 1.00 0.00 C ATOM 480 CZ3 TRP A 50 16.782 -4.397 -10.524 1.00 0.00 C ATOM 481 CH2 TRP A 50 16.519 -5.378 -9.559 1.00 0.00 C ATOM 0 H TRP A 50 18.169 0.720 -6.220 1.00 0.00 H new ATOM 0 HA TRP A 50 19.930 -0.143 -8.441 1.00 0.00 H new ATOM 0 HB2 TRP A 50 16.948 0.437 -8.522 1.00 0.00 H new ATOM 0 HB3 TRP A 50 17.919 -0.354 -9.747 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.452 -1.189 -5.950 1.00 0.00 H new ATOM 0 HE1 TRP A 50 16.847 -3.695 -5.725 1.00 0.00 H new ATOM 0 HE3 TRP A 50 17.298 -2.352 -10.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 16.359 -5.846 -7.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 16.739 -4.657 -11.571 1.00 0.00 H new ATOM 0 HH2 TRP A 50 16.278 -6.382 -9.876 1.00 0.00 H new ATOM 492 N GLU A 51 18.860 2.709 -7.510 1.00 0.00 N ATOM 493 CA GLU A 51 18.867 4.145 -7.710 1.00 0.00 C ATOM 494 C GLU A 51 20.293 4.687 -7.784 1.00 0.00 C ATOM 495 O GLU A 51 21.202 4.039 -7.222 1.00 0.00 O ATOM 496 CB GLU A 51 18.093 4.793 -6.560 1.00 0.00 C ATOM 497 CG GLU A 51 18.900 4.937 -5.280 1.00 0.00 C ATOM 498 CD GLU A 51 19.486 6.325 -5.112 1.00 0.00 C ATOM 499 OE1 GLU A 51 18.727 7.309 -5.237 1.00 0.00 O ATOM 500 OE2 GLU A 51 20.703 6.429 -4.855 1.00 0.00 O ATOM 501 OXT GLU A 51 20.488 5.754 -8.403 1.00 0.00 O ATOM 0 H GLU A 51 18.631 2.427 -6.557 1.00 0.00 H new ATOM 0 HA GLU A 51 18.389 4.385 -8.660 1.00 0.00 H new ATOM 0 HB2 GLU A 51 17.751 5.779 -6.875 1.00 0.00 H new ATOM 0 HB3 GLU A 51 17.204 4.198 -6.352 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.262 4.710 -4.426 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.707 4.204 -5.279 1.00 0.00 H new