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= -0.292 K(o=-0.29,f=-2.3!) USER MOD Single : A 45 ASN : amide:sc= -0.0922 X(o=-0.092,f=-0.39) USER MOD Single : A 48 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 3.326 0.906 1.809 1.00 0.00 N ATOM 281 CA LYS A 38 3.939 -0.307 1.342 1.00 0.00 C ATOM 282 C LYS A 38 4.212 -0.207 -0.124 1.00 0.00 C ATOM 283 O LYS A 38 5.189 -0.738 -0.624 1.00 0.00 O ATOM 284 CB LYS A 38 3.011 -1.472 1.609 1.00 0.00 C ATOM 285 CG LYS A 38 3.509 -2.793 1.059 1.00 0.00 C ATOM 286 CD LYS A 38 2.435 -3.861 1.142 1.00 0.00 C ATOM 287 CE LYS A 38 3.036 -5.249 1.294 1.00 0.00 C ATOM 288 NZ LYS A 38 2.281 -6.078 2.273 1.00 0.00 N ATOM 0 HA LYS A 38 4.881 -0.462 1.869 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.866 -1.569 2.685 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.035 -1.254 1.175 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.819 -2.665 0.022 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.389 -3.114 1.617 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.779 -3.653 1.988 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.818 -3.828 0.244 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.044 -5.749 0.325 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.074 -5.162 1.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.723 -7.016 2.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.294 -5.614 3.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.297 -6.183 1.953 1.00 0.00 H new ATOM 302 N ASP A 39 3.357 0.521 -0.794 1.00 0.00 N ATOM 303 CA ASP A 39 3.517 0.737 -2.216 1.00 0.00 C ATOM 304 C ASP A 39 4.586 1.787 -2.434 1.00 0.00 C ATOM 305 O ASP A 39 4.780 2.289 -3.541 1.00 0.00 O ATOM 306 CB ASP A 39 2.203 1.175 -2.841 1.00 0.00 C ATOM 307 CG ASP A 39 2.003 0.611 -4.234 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.344 -0.571 -4.451 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.505 1.351 -5.108 1.00 0.00 O ATOM 0 H ASP A 39 2.542 0.976 -0.382 1.00 0.00 H new ATOM 0 HA ASP A 39 3.818 -0.195 -2.694 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.378 0.858 -2.203 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.171 2.264 -2.886 1.00 0.00 H new ATOM 314 N GLN A 40 5.265 2.122 -1.344 1.00 0.00 N ATOM 315 CA GLN A 40 6.302 3.116 -1.364 1.00 0.00 C ATOM 316 C GLN A 40 7.628 2.583 -0.813 1.00 0.00 C ATOM 317 O GLN A 40 8.673 3.206 -0.997 1.00 0.00 O ATOM 318 CB GLN A 40 5.834 4.332 -0.574 1.00 0.00 C ATOM 319 CG GLN A 40 5.843 4.134 0.933 1.00 0.00 C ATOM 320 CD GLN A 40 6.533 5.266 1.669 1.00 0.00 C ATOM 321 OE1 GLN A 40 6.830 6.310 1.087 1.00 0.00 O ATOM 322 NE2 GLN A 40 6.792 5.065 2.956 1.00 0.00 N ATOM 0 H GLN A 40 5.104 1.706 -0.427 1.00 0.00 H new ATOM 0 HA GLN A 40 6.492 3.397 -2.400 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.472 5.180 -0.822 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.823 4.590 -0.890 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.817 4.047 1.290 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.343 3.195 1.169 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.528 4.184 3.398 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.255 5.791 3.503 1.00 0.00 H new ATOM 331 N VAL A 41 7.586 1.437 -0.132 1.00 0.00 N ATOM 332 CA VAL A 41 8.794 0.854 0.437 1.00 0.00 C ATOM 333 C VAL A 41 9.319 -0.294 -0.407 1.00 0.00 C ATOM 334 O VAL A 41 10.507 -0.343 -0.719 1.00 0.00 O ATOM 335 CB VAL A 41 8.567 0.381 1.878 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.821 -0.274 2.443 1.00 0.00 C ATOM 337 CG2 VAL A 41 8.118 1.538 2.758 1.00 0.00 C ATOM 0 H VAL A 41 6.735 0.901 0.036 1.00 0.00 H new ATOM 0 HA VAL A 41 9.545 1.644 0.445 1.00 0.00 H new ATOM 0 HB VAL A 41 7.775 -0.368 1.867 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.632 -0.600 3.466 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.089 -1.136 1.831 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.641 0.444 2.437 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.962 1.182 3.776 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.884 2.314 2.758 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.186 1.949 2.371 1.00 0.00 H new ATOM 347 N GLU A 42 8.436 -1.213 -0.781 1.00 0.00 N ATOM 348 CA GLU A 42 8.839 -2.358 -1.612 1.00 0.00 C ATOM 349 C GLU A 42 9.793 -1.885 -2.705 1.00 0.00 C ATOM 350 O GLU A 42 10.713 -2.599 -3.105 1.00 0.00 O ATOM 351 CB GLU A 42 7.640 -3.085 -2.256 1.00 0.00 C ATOM 352 CG GLU A 42 6.281 -2.444 -2.023 1.00 0.00 C ATOM 353 CD GLU A 42 5.234 -2.930 -3.006 1.00 0.00 C ATOM 354 OE1 GLU A 42 5.216 -2.430 -4.150 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.431 -3.811 -2.632 1.00 0.00 O ATOM 0 H GLU A 42 7.448 -1.196 -0.530 1.00 0.00 H new ATOM 0 HA GLU A 42 9.332 -3.073 -0.953 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.812 -3.150 -3.330 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.610 -4.106 -1.876 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.950 -2.661 -1.007 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.375 -1.361 -2.103 1.00 0.00 H new ATOM 362 N ASP A 43 9.566 -0.656 -3.159 1.00 0.00 N ATOM 363 CA ASP A 43 10.395 -0.037 -4.181 1.00 0.00 C ATOM 364 C ASP A 43 11.825 0.062 -3.717 1.00 0.00 C ATOM 365 O ASP A 43 12.759 -0.326 -4.414 1.00 0.00 O ATOM 366 CB ASP A 43 9.873 1.364 -4.485 1.00 0.00 C ATOM 367 CG ASP A 43 9.163 1.449 -5.821 1.00 0.00 C ATOM 368 OD1 ASP A 43 7.984 1.042 -5.894 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.784 1.923 -6.795 1.00 0.00 O ATOM 0 H ASP A 43 8.804 -0.065 -2.828 1.00 0.00 H new ATOM 0 HA ASP A 43 10.354 -0.654 -5.078 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.188 1.671 -3.695 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.706 2.067 -4.476 1.00 0.00 H new ATOM 374 N LEU A 44 11.988 0.606 -2.536 1.00 0.00 N ATOM 375 CA LEU A 44 13.298 0.789 -1.972 1.00 0.00 C ATOM 376 C LEU A 44 13.945 -0.524 -1.559 1.00 0.00 C ATOM 377 O LEU A 44 14.907 -0.553 -0.792 1.00 0.00 O ATOM 378 CB LEU A 44 13.256 1.789 -0.830 1.00 0.00 C ATOM 379 CG LEU A 44 13.279 3.232 -1.321 1.00 0.00 C ATOM 380 CD1 LEU A 44 12.006 3.961 -0.916 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.508 3.962 -0.802 1.00 0.00 C ATOM 0 H LEU A 44 11.223 0.931 -1.945 1.00 0.00 H new ATOM 0 HA LEU A 44 13.935 1.201 -2.755 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.356 1.624 -0.239 1.00 0.00 H new ATOM 0 HB3 LEU A 44 14.107 1.619 -0.170 1.00 0.00 H new ATOM 0 HG LEU A 44 13.330 3.217 -2.410 1.00 0.00 H new ATOM 0 HD11 LEU A 44 12.045 4.989 -1.277 1.00 0.00 H new ATOM 0 HD12 LEU A 44 11.143 3.456 -1.351 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.917 3.961 0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 44 14.502 4.989 -1.166 1.00 0.00 H new ATOM 0 HD22 LEU A 44 14.497 3.963 0.288 1.00 0.00 H new ATOM 0 HD23 LEU A 44 15.407 3.457 -1.156 1.00 0.00 H new ATOM 393 N ASN A 45 13.431 -1.598 -2.125 1.00 0.00 N ATOM 394 CA ASN A 45 13.954 -2.931 -1.895 1.00 0.00 C ATOM 395 C ASN A 45 14.003 -3.672 -3.228 1.00 0.00 C ATOM 396 O ASN A 45 14.907 -4.467 -3.486 1.00 0.00 O ATOM 397 CB ASN A 45 13.091 -3.686 -0.883 1.00 0.00 C ATOM 398 CG ASN A 45 13.855 -4.041 0.378 1.00 0.00 C ATOM 399 OD1 ASN A 45 14.683 -3.265 0.854 1.00 0.00 O ATOM 400 ND2 ASN A 45 13.579 -5.219 0.925 1.00 0.00 N ATOM 0 H ASN A 45 12.634 -1.571 -2.761 1.00 0.00 H new ATOM 0 HA ASN A 45 14.959 -2.863 -1.478 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.226 -3.077 -0.621 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.711 -4.598 -1.343 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.061 -5.512 1.775 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.885 -5.830 0.496 1.00 0.00 H new ATOM 407 N LEU A 46 13.032 -3.362 -4.083 1.00 0.00 N ATOM 408 CA LEU A 46 12.943 -3.937 -5.414 1.00 0.00 C ATOM 409 C LEU A 46 12.845 -2.803 -6.422 1.00 0.00 C ATOM 410 O LEU A 46 12.022 -2.821 -7.337 1.00 0.00 O ATOM 411 CB LEU A 46 11.729 -4.855 -5.524 1.00 0.00 C ATOM 412 CG LEU A 46 11.939 -6.114 -6.366 1.00 0.00 C ATOM 413 CD1 LEU A 46 12.603 -7.204 -5.540 1.00 0.00 C ATOM 414 CD2 LEU A 46 10.615 -6.603 -6.933 1.00 0.00 C ATOM 0 H LEU A 46 12.284 -2.702 -3.868 1.00 0.00 H new ATOM 0 HA LEU A 46 13.830 -4.537 -5.615 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.428 -5.155 -4.520 1.00 0.00 H new ATOM 0 HB3 LEU A 46 10.901 -4.287 -5.949 1.00 0.00 H new ATOM 0 HG LEU A 46 12.598 -5.866 -7.198 1.00 0.00 H new ATOM 0 HD11 LEU A 46 12.744 -8.092 -6.156 1.00 0.00 H new ATOM 0 HD12 LEU A 46 13.571 -6.852 -5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 46 11.970 -7.451 -4.687 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.784 -7.500 -7.529 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.932 -6.834 -6.115 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.179 -5.826 -7.561 1.00 0.00 H new ATOM 426 N ASP A 47 13.703 -1.816 -6.216 1.00 0.00 N ATOM 427 CA ASP A 47 13.769 -0.632 -7.054 1.00 0.00 C ATOM 428 C ASP A 47 14.824 0.351 -6.545 1.00 0.00 C ATOM 429 O ASP A 47 15.351 1.157 -7.306 1.00 0.00 O ATOM 430 CB ASP A 47 12.419 0.074 -7.104 1.00 0.00 C ATOM 431 CG ASP A 47 11.586 -0.330 -8.306 1.00 0.00 C ATOM 432 OD1 ASP A 47 12.083 -1.118 -9.138 1.00 0.00 O ATOM 433 OD2 ASP A 47 10.434 0.141 -8.414 1.00 0.00 O ATOM 0 H ASP A 47 14.380 -1.816 -5.453 1.00 0.00 H new ATOM 0 HA ASP A 47 14.044 -0.964 -8.055 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.864 -0.148 -6.192 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.579 1.152 -7.125 1.00 0.00 H new ATOM 438 N SER A 48 15.126 0.300 -5.256 1.00 0.00 N ATOM 439 CA SER A 48 16.126 1.200 -4.697 1.00 0.00 C ATOM 440 C SER A 48 17.517 0.614 -4.883 1.00 0.00 C ATOM 441 O SER A 48 18.507 1.342 -4.937 1.00 0.00 O ATOM 442 CB SER A 48 15.901 1.456 -3.210 1.00 0.00 C ATOM 443 OG SER A 48 17.061 2.001 -2.605 1.00 0.00 O ATOM 0 H SER A 48 14.702 -0.343 -4.587 1.00 0.00 H new ATOM 0 HA SER A 48 16.034 2.147 -5.229 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.063 2.140 -3.078 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.632 0.523 -2.714 1.00 0.00 H new ATOM 0 HG SER A 48 16.949 2.009 -1.631 1.00 0.00 H new ATOM 449 N LEU A 49 17.588 -0.712 -4.969 1.00 0.00 N ATOM 450 CA LEU A 49 18.867 -1.385 -5.145 1.00 0.00 C ATOM 451 C LEU A 49 19.015 -1.906 -6.567 1.00 0.00 C ATOM 452 O LEU A 49 19.896 -2.710 -6.870 1.00 0.00 O ATOM 453 CB LEU A 49 19.022 -2.522 -4.134 1.00 0.00 C ATOM 454 CG LEU A 49 18.208 -3.781 -4.444 1.00 0.00 C ATOM 455 CD1 LEU A 49 19.068 -4.807 -5.165 1.00 0.00 C ATOM 456 CD2 LEU A 49 17.628 -4.370 -3.167 1.00 0.00 C ATOM 0 H LEU A 49 16.782 -1.335 -4.920 1.00 0.00 H new ATOM 0 HA LEU A 49 19.660 -0.658 -4.967 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.076 -2.795 -4.076 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.733 -2.154 -3.150 1.00 0.00 H new ATOM 0 HG LEU A 49 17.382 -3.505 -5.099 1.00 0.00 H new ATOM 0 HD11 LEU A 49 18.473 -5.695 -5.377 1.00 0.00 H new ATOM 0 HD12 LEU A 49 19.433 -4.383 -6.100 1.00 0.00 H new ATOM 0 HD13 LEU A 49 19.915 -5.079 -4.535 1.00 0.00 H new ATOM 0 HD21 LEU A 49 17.053 -5.264 -3.407 1.00 0.00 H new ATOM 0 HD22 LEU A 49 18.438 -4.632 -2.486 1.00 0.00 H new ATOM 0 HD23 LEU A 49 16.977 -3.637 -2.691 1.00 0.00 H new ATOM 468 N TRP A 50 18.152 -1.409 -7.430 1.00 0.00 N ATOM 469 CA TRP A 50 18.153 -1.763 -8.839 1.00 0.00 C ATOM 470 C TRP A 50 18.453 -0.511 -9.667 1.00 0.00 C ATOM 471 O TRP A 50 18.557 -0.553 -10.892 1.00 0.00 O ATOM 472 CB TRP A 50 16.782 -2.355 -9.210 1.00 0.00 C ATOM 473 CG TRP A 50 15.815 -1.338 -9.707 1.00 0.00 C ATOM 474 CD1 TRP A 50 15.813 -0.040 -9.359 1.00 0.00 C ATOM 475 CD2 TRP A 50 14.721 -1.524 -10.608 1.00 0.00 C ATOM 476 NE1 TRP A 50 14.793 0.627 -9.994 1.00 0.00 N ATOM 477 CE2 TRP A 50 14.104 -0.269 -10.771 1.00 0.00 C ATOM 478 CE3 TRP A 50 14.206 -2.622 -11.296 1.00 0.00 C ATOM 479 CZ2 TRP A 50 12.998 -0.084 -11.596 1.00 0.00 C ATOM 480 CZ3 TRP A 50 13.107 -2.440 -12.114 1.00 0.00 C ATOM 481 CH2 TRP A 50 12.514 -1.179 -12.259 1.00 0.00 C ATOM 0 H TRP A 50 17.424 -0.743 -7.173 1.00 0.00 H new ATOM 0 HA TRP A 50 18.920 -2.509 -9.046 1.00 0.00 H new ATOM 0 HB2 TRP A 50 16.919 -3.120 -9.975 1.00 0.00 H new ATOM 0 HB3 TRP A 50 16.360 -2.851 -8.336 1.00 0.00 H new ATOM 0 HD1 TRP A 50 16.515 0.415 -8.676 1.00 0.00 H new ATOM 0 HE1 TRP A 50 14.584 1.621 -9.903 1.00 0.00 H new ATOM 0 HE3 TRP A 50 14.658 -3.597 -11.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 12.539 0.887 -11.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 12.699 -3.284 -12.650 1.00 0.00 H new ATOM 0 HH2 TRP A 50 11.657 -1.069 -12.907 1.00 0.00 H new ATOM 492 N GLU A 51 18.534 0.607 -8.951 1.00 0.00 N ATOM 493 CA GLU A 51 18.755 1.916 -9.524 1.00 0.00 C ATOM 494 C GLU A 51 20.243 2.253 -9.595 1.00 0.00 C ATOM 495 O GLU A 51 21.033 1.585 -8.897 1.00 0.00 O ATOM 496 CB GLU A 51 18.007 2.920 -8.644 1.00 0.00 C ATOM 497 CG GLU A 51 18.615 3.072 -7.266 1.00 0.00 C ATOM 498 CD GLU A 51 18.000 4.209 -6.474 1.00 0.00 C ATOM 499 OE1 GLU A 51 18.132 5.373 -6.906 1.00 0.00 O ATOM 500 OE2 GLU A 51 17.385 3.935 -5.422 1.00 0.00 O ATOM 501 OXT GLU A 51 20.603 3.181 -10.349 1.00 0.00 O ATOM 0 H GLU A 51 18.445 0.620 -7.935 1.00 0.00 H new ATOM 0 HA GLU A 51 18.386 1.948 -10.549 1.00 0.00 H new ATOM 0 HB2 GLU A 51 17.997 3.891 -9.139 1.00 0.00 H new ATOM 0 HB3 GLU A 51 16.969 2.603 -8.543 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.489 2.141 -6.714 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.687 3.242 -7.364 1.00 0.00 H new