USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 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+ 174:sc= -0.291 (180deg=-0.33) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot -160:sc= -0.0763 USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 2.625 0.732 -0.104 1.00 0.00 N ATOM 281 CA LYS A 38 3.272 -0.373 -0.764 1.00 0.00 C ATOM 282 C LYS A 38 3.696 0.051 -2.134 1.00 0.00 C ATOM 283 O LYS A 38 4.727 -0.365 -2.638 1.00 0.00 O ATOM 284 CB LYS A 38 2.315 -1.546 -0.864 1.00 0.00 C ATOM 285 CG LYS A 38 2.880 -2.727 -1.629 1.00 0.00 C ATOM 286 CD LYS A 38 4.114 -3.293 -0.948 1.00 0.00 C ATOM 287 CE LYS A 38 4.424 -4.700 -1.434 1.00 0.00 C ATOM 288 NZ LYS A 38 4.324 -4.811 -2.916 1.00 0.00 N ATOM 0 HA LYS A 38 4.146 -0.678 -0.189 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.045 -1.870 0.141 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.397 -1.215 -1.350 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.121 -3.504 -1.713 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.133 -2.418 -2.643 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.968 -2.644 -1.142 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.962 -3.305 0.131 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.428 -4.981 -1.116 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.734 -5.405 -0.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.640 -5.755 -3.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.336 -4.668 -3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.925 -4.088 -3.360 1.00 0.00 H new ATOM 302 N ASP A 39 2.910 0.930 -2.704 1.00 0.00 N ATOM 303 CA ASP A 39 3.219 1.471 -4.009 1.00 0.00 C ATOM 304 C ASP A 39 4.340 2.483 -3.862 1.00 0.00 C ATOM 305 O ASP A 39 4.662 3.226 -4.789 1.00 0.00 O ATOM 306 CB ASP A 39 1.987 2.120 -4.619 1.00 0.00 C ATOM 307 CG ASP A 39 1.897 1.904 -6.117 1.00 0.00 C ATOM 308 OD1 ASP A 39 1.728 0.741 -6.540 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.993 2.898 -6.867 1.00 0.00 O ATOM 0 H ASP A 39 2.051 1.288 -2.287 1.00 0.00 H new ATOM 0 HA ASP A 39 3.537 0.669 -4.675 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.094 1.715 -4.143 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.003 3.190 -4.410 1.00 0.00 H new ATOM 314 N GLN A 40 4.912 2.509 -2.662 1.00 0.00 N ATOM 315 CA GLN A 40 5.973 3.420 -2.335 1.00 0.00 C ATOM 316 C GLN A 40 7.143 2.725 -1.624 1.00 0.00 C ATOM 317 O GLN A 40 8.189 3.336 -1.408 1.00 0.00 O ATOM 318 CB GLN A 40 5.395 4.541 -1.475 1.00 0.00 C ATOM 319 CG GLN A 40 5.206 4.179 -0.009 1.00 0.00 C ATOM 320 CD GLN A 40 5.617 5.299 0.926 1.00 0.00 C ATOM 321 OE1 GLN A 40 6.539 5.146 1.728 1.00 0.00 O ATOM 322 NE2 GLN A 40 4.934 6.433 0.827 1.00 0.00 N ATOM 0 H GLN A 40 4.643 1.892 -1.896 1.00 0.00 H new ATOM 0 HA GLN A 40 6.384 3.828 -3.259 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.053 5.408 -1.540 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.432 4.840 -1.889 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.160 3.929 0.168 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.790 3.287 0.219 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.177 6.515 0.148 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.166 7.222 1.430 1.00 0.00 H new ATOM 331 N VAL A 41 6.965 1.454 -1.255 1.00 0.00 N ATOM 332 CA VAL A 41 8.018 0.711 -0.567 1.00 0.00 C ATOM 333 C VAL A 41 8.681 -0.306 -1.480 1.00 0.00 C ATOM 334 O VAL A 41 9.903 -0.427 -1.488 1.00 0.00 O ATOM 335 CB VAL A 41 7.489 0.012 0.694 1.00 0.00 C ATOM 336 CG1 VAL A 41 8.535 -0.923 1.287 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.041 1.037 1.725 1.00 0.00 C ATOM 0 H VAL A 41 6.109 0.924 -1.420 1.00 0.00 H new ATOM 0 HA VAL A 41 8.767 1.445 -0.268 1.00 0.00 H new ATOM 0 HB VAL A 41 6.627 -0.590 0.406 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.131 -1.403 2.178 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.800 -1.685 0.554 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.424 -0.352 1.554 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.669 0.523 2.611 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.885 1.670 2.000 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.247 1.654 1.304 1.00 0.00 H new ATOM 347 N GLU A 42 7.878 -1.033 -2.248 1.00 0.00 N ATOM 348 CA GLU A 42 8.419 -2.040 -3.177 1.00 0.00 C ATOM 349 C GLU A 42 9.686 -1.504 -3.838 1.00 0.00 C ATOM 350 O GLU A 42 10.631 -2.248 -4.105 1.00 0.00 O ATOM 351 CB GLU A 42 7.411 -2.458 -4.269 1.00 0.00 C ATOM 352 CG GLU A 42 6.065 -1.748 -4.232 1.00 0.00 C ATOM 353 CD GLU A 42 5.309 -1.874 -5.540 1.00 0.00 C ATOM 354 OE1 GLU A 42 5.100 -3.017 -5.998 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.926 -0.829 -6.107 1.00 0.00 O ATOM 0 H GLU A 42 6.861 -0.952 -2.253 1.00 0.00 H new ATOM 0 HA GLU A 42 8.640 -2.928 -2.585 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.866 -2.283 -5.244 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.237 -3.531 -4.186 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.461 -2.162 -3.425 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.220 -0.693 -4.005 1.00 0.00 H new ATOM 362 N ASP A 43 9.698 -0.194 -4.072 1.00 0.00 N ATOM 363 CA ASP A 43 10.842 0.477 -4.670 1.00 0.00 C ATOM 364 C ASP A 43 12.074 0.258 -3.830 1.00 0.00 C ATOM 365 O ASP A 43 13.135 -0.111 -4.325 1.00 0.00 O ATOM 366 CB ASP A 43 10.567 1.975 -4.780 1.00 0.00 C ATOM 367 CG ASP A 43 10.243 2.408 -6.197 1.00 0.00 C ATOM 368 OD1 ASP A 43 9.561 1.643 -6.910 1.00 0.00 O ATOM 369 OD2 ASP A 43 10.672 3.513 -6.592 1.00 0.00 O ATOM 0 H ASP A 43 8.919 0.426 -3.853 1.00 0.00 H new ATOM 0 HA ASP A 43 11.007 0.062 -5.664 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.736 2.237 -4.125 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.438 2.527 -4.426 1.00 0.00 H new ATOM 374 N LEU A 44 11.923 0.494 -2.551 1.00 0.00 N ATOM 375 CA LEU A 44 13.012 0.337 -1.625 1.00 0.00 C ATOM 376 C LEU A 44 13.429 -1.118 -1.464 1.00 0.00 C ATOM 377 O LEU A 44 14.132 -1.485 -0.522 1.00 0.00 O ATOM 378 CB LEU A 44 12.678 0.986 -0.293 1.00 0.00 C ATOM 379 CG LEU A 44 12.984 2.478 -0.277 1.00 0.00 C ATOM 380 CD1 LEU A 44 11.726 3.285 0.010 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.074 2.798 0.735 1.00 0.00 C ATOM 0 H LEU A 44 11.047 0.798 -2.126 1.00 0.00 H new ATOM 0 HA LEU A 44 13.877 0.853 -2.042 1.00 0.00 H new ATOM 0 HB2 LEU A 44 11.621 0.833 -0.073 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.243 0.494 0.499 1.00 0.00 H new ATOM 0 HG LEU A 44 13.349 2.758 -1.265 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.969 4.348 0.017 1.00 0.00 H new ATOM 0 HD12 LEU A 44 10.983 3.087 -0.763 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.324 2.999 0.982 1.00 0.00 H new ATOM 0 HD21 LEU A 44 14.274 3.869 0.727 1.00 0.00 H new ATOM 0 HD22 LEU A 44 13.746 2.497 1.730 1.00 0.00 H new ATOM 0 HD23 LEU A 44 14.983 2.257 0.474 1.00 0.00 H new ATOM 393 N ASN A 45 13.026 -1.921 -2.428 1.00 0.00 N ATOM 394 CA ASN A 45 13.373 -3.327 -2.478 1.00 0.00 C ATOM 395 C ASN A 45 13.816 -3.667 -3.899 1.00 0.00 C ATOM 396 O ASN A 45 14.701 -4.496 -4.113 1.00 0.00 O ATOM 397 CB ASN A 45 12.187 -4.196 -2.054 1.00 0.00 C ATOM 398 CG ASN A 45 12.540 -5.146 -0.927 1.00 0.00 C ATOM 399 OD1 ASN A 45 12.972 -6.274 -1.162 1.00 0.00 O ATOM 400 ND2 ASN A 45 12.355 -4.693 0.308 1.00 0.00 N ATOM 0 H ASN A 45 12.443 -1.613 -3.206 1.00 0.00 H new ATOM 0 HA ASN A 45 14.187 -3.529 -1.782 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.364 -3.554 -1.740 1.00 0.00 H new ATOM 0 HB3 ASN A 45 11.835 -4.769 -2.912 1.00 0.00 H new ATOM 0 HD21 ASN A 45 12.573 -5.288 1.107 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.995 -3.750 0.457 1.00 0.00 H new ATOM 407 N LEU A 46 13.207 -2.977 -4.862 1.00 0.00 N ATOM 408 CA LEU A 46 13.530 -3.138 -6.270 1.00 0.00 C ATOM 409 C LEU A 46 13.842 -1.770 -6.855 1.00 0.00 C ATOM 410 O LEU A 46 13.392 -1.412 -7.943 1.00 0.00 O ATOM 411 CB LEU A 46 12.370 -3.785 -7.020 1.00 0.00 C ATOM 412 CG LEU A 46 12.775 -4.715 -8.167 1.00 0.00 C ATOM 413 CD1 LEU A 46 12.809 -6.160 -7.695 1.00 0.00 C ATOM 414 CD2 LEU A 46 11.821 -4.559 -9.342 1.00 0.00 C ATOM 0 H LEU A 46 12.475 -2.290 -4.683 1.00 0.00 H new ATOM 0 HA LEU A 46 14.396 -3.792 -6.373 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.769 -4.352 -6.309 1.00 0.00 H new ATOM 0 HB3 LEU A 46 11.732 -2.997 -7.420 1.00 0.00 H new ATOM 0 HG LEU A 46 13.776 -4.438 -8.498 1.00 0.00 H new ATOM 0 HD11 LEU A 46 13.099 -6.807 -8.523 1.00 0.00 H new ATOM 0 HD12 LEU A 46 13.532 -6.261 -6.885 1.00 0.00 H new ATOM 0 HD13 LEU A 46 11.821 -6.449 -7.337 1.00 0.00 H new ATOM 0 HD21 LEU A 46 12.124 -5.227 -10.148 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.809 -4.809 -9.024 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.846 -3.529 -9.697 1.00 0.00 H new ATOM 426 N ASP A 47 14.616 -1.019 -6.090 1.00 0.00 N ATOM 427 CA ASP A 47 15.028 0.326 -6.449 1.00 0.00 C ATOM 428 C ASP A 47 15.925 0.940 -5.373 1.00 0.00 C ATOM 429 O ASP A 47 16.722 1.830 -5.652 1.00 0.00 O ATOM 430 CB ASP A 47 13.817 1.228 -6.659 1.00 0.00 C ATOM 431 CG ASP A 47 13.378 1.298 -8.109 1.00 0.00 C ATOM 432 OD1 ASP A 47 14.091 0.748 -8.974 1.00 0.00 O ATOM 433 OD2 ASP A 47 12.319 1.903 -8.379 1.00 0.00 O ATOM 0 H ASP A 47 14.980 -1.331 -5.190 1.00 0.00 H new ATOM 0 HA ASP A 47 15.591 0.250 -7.379 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.989 0.863 -6.051 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.053 2.232 -6.307 1.00 0.00 H new ATOM 438 N SER A 48 15.788 0.481 -4.137 1.00 0.00 N ATOM 439 CA SER A 48 16.611 1.011 -3.059 1.00 0.00 C ATOM 440 C SER A 48 17.935 0.265 -2.994 1.00 0.00 C ATOM 441 O SER A 48 18.934 0.793 -2.508 1.00 0.00 O ATOM 442 CB SER A 48 15.920 0.898 -1.703 1.00 0.00 C ATOM 443 OG SER A 48 16.845 1.073 -0.643 1.00 0.00 O ATOM 0 H SER A 48 15.127 -0.244 -3.858 1.00 0.00 H new ATOM 0 HA SER A 48 16.779 2.066 -3.276 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.132 1.647 -1.629 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.442 -0.078 -1.615 1.00 0.00 H new ATOM 0 HG SER A 48 16.474 0.694 0.181 1.00 0.00 H new ATOM 449 N LEU A 49 17.936 -0.974 -3.479 1.00 0.00 N ATOM 450 CA LEU A 49 19.147 -1.786 -3.470 1.00 0.00 C ATOM 451 C LEU A 49 19.723 -1.912 -4.872 1.00 0.00 C ATOM 452 O LEU A 49 20.595 -2.738 -5.138 1.00 0.00 O ATOM 453 CB LEU A 49 18.868 -3.167 -2.875 1.00 0.00 C ATOM 454 CG LEU A 49 18.108 -4.126 -3.794 1.00 0.00 C ATOM 455 CD1 LEU A 49 19.079 -5.003 -4.569 1.00 0.00 C ATOM 456 CD2 LEU A 49 17.140 -4.981 -2.990 1.00 0.00 C ATOM 0 H LEU A 49 17.118 -1.434 -3.880 1.00 0.00 H new ATOM 0 HA LEU A 49 19.885 -1.287 -2.843 1.00 0.00 H new ATOM 0 HB2 LEU A 49 19.818 -3.626 -2.601 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.298 -3.041 -1.955 1.00 0.00 H new ATOM 0 HG LEU A 49 17.533 -3.536 -4.508 1.00 0.00 H new ATOM 0 HD11 LEU A 49 18.521 -5.679 -5.217 1.00 0.00 H new ATOM 0 HD12 LEU A 49 19.732 -4.375 -5.175 1.00 0.00 H new ATOM 0 HD13 LEU A 49 19.681 -5.585 -3.871 1.00 0.00 H new ATOM 0 HD21 LEU A 49 16.608 -5.657 -3.660 1.00 0.00 H new ATOM 0 HD22 LEU A 49 17.694 -5.562 -2.253 1.00 0.00 H new ATOM 0 HD23 LEU A 49 16.423 -4.337 -2.480 1.00 0.00 H new ATOM 468 N TRP A 50 19.233 -1.059 -5.749 1.00 0.00 N ATOM 469 CA TRP A 50 19.677 -1.007 -7.132 1.00 0.00 C ATOM 470 C TRP A 50 20.330 0.351 -7.395 1.00 0.00 C ATOM 471 O TRP A 50 20.835 0.629 -8.482 1.00 0.00 O ATOM 472 CB TRP A 50 18.466 -1.225 -8.057 1.00 0.00 C ATOM 473 CG TRP A 50 17.793 0.042 -8.458 1.00 0.00 C ATOM 474 CD1 TRP A 50 17.771 1.169 -7.727 1.00 0.00 C ATOM 475 CD2 TRP A 50 17.047 0.310 -9.648 1.00 0.00 C ATOM 476 NE1 TRP A 50 17.070 2.153 -8.380 1.00 0.00 N ATOM 477 CE2 TRP A 50 16.612 1.646 -9.569 1.00 0.00 C ATOM 478 CE3 TRP A 50 16.710 -0.443 -10.771 1.00 0.00 C ATOM 479 CZ2 TRP A 50 15.856 2.244 -10.574 1.00 0.00 C ATOM 480 CZ3 TRP A 50 15.958 0.149 -11.769 1.00 0.00 C ATOM 481 CH2 TRP A 50 15.540 1.482 -11.666 1.00 0.00 C ATOM 0 H TRP A 50 18.510 -0.376 -5.523 1.00 0.00 H new ATOM 0 HA TRP A 50 20.410 -1.790 -7.329 1.00 0.00 H new ATOM 0 HB2 TRP A 50 18.793 -1.754 -8.953 1.00 0.00 H new ATOM 0 HB3 TRP A 50 17.744 -1.868 -7.553 1.00 0.00 H new ATOM 0 HD1 TRP A 50 18.239 1.285 -6.761 1.00 0.00 H new ATOM 0 HE1 TRP A 50 16.916 3.102 -8.038 1.00 0.00 H new ATOM 0 HE3 TRP A 50 17.030 -1.471 -10.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 15.531 3.271 -10.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 15.688 -0.426 -12.643 1.00 0.00 H new ATOM 0 HH2 TRP A 50 14.957 1.917 -12.464 1.00 0.00 H new ATOM 492 N GLU A 51 20.252 1.198 -6.373 1.00 0.00 N ATOM 493 CA GLU A 51 20.752 2.554 -6.411 1.00 0.00 C ATOM 494 C GLU A 51 22.206 2.629 -5.950 1.00 0.00 C ATOM 495 O GLU A 51 22.811 1.559 -5.728 1.00 0.00 O ATOM 496 CB GLU A 51 19.845 3.388 -5.504 1.00 0.00 C ATOM 497 CG GLU A 51 19.985 3.034 -4.039 1.00 0.00 C ATOM 498 CD GLU A 51 19.228 3.984 -3.131 1.00 0.00 C ATOM 499 OE1 GLU A 51 18.043 4.257 -3.412 1.00 0.00 O ATOM 500 OE2 GLU A 51 19.822 4.454 -2.137 1.00 0.00 O ATOM 501 OXT GLU A 51 22.726 3.756 -5.815 1.00 0.00 O ATOM 0 H GLU A 51 19.829 0.948 -5.479 1.00 0.00 H new ATOM 0 HA GLU A 51 20.737 2.935 -7.432 1.00 0.00 H new ATOM 0 HB2 GLU A 51 20.077 4.444 -5.640 1.00 0.00 H new ATOM 0 HB3 GLU A 51 18.808 3.247 -5.808 1.00 0.00 H new ATOM 0 HG2 GLU A 51 19.622 2.019 -3.879 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.040 3.042 -3.767 1.00 0.00 H new