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) USER MOD Single : A 45 ASN : amide:sc=-0.000922 X(o=-0.00092,f=0.25) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 2.329 1.348 -0.350 1.00 0.00 N ATOM 281 CA LYS A 38 2.749 0.370 -1.317 1.00 0.00 C ATOM 282 C LYS A 38 3.272 1.073 -2.527 1.00 0.00 C ATOM 283 O LYS A 38 4.203 0.623 -3.173 1.00 0.00 O ATOM 284 CB LYS A 38 1.574 -0.509 -1.698 1.00 0.00 C ATOM 285 CG LYS A 38 1.882 -1.496 -2.806 1.00 0.00 C ATOM 286 CD LYS A 38 0.618 -2.170 -3.311 1.00 0.00 C ATOM 287 CE LYS A 38 0.835 -3.655 -3.550 1.00 0.00 C ATOM 288 NZ LYS A 38 -0.449 -4.377 -3.766 1.00 0.00 N ATOM 0 HA LYS A 38 3.534 -0.255 -0.891 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.242 -1.058 -0.817 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.744 0.125 -2.009 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.375 -0.979 -3.629 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.578 -2.251 -2.441 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.184 -2.031 -2.586 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.296 -1.695 -4.238 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.479 -3.792 -4.419 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.355 -4.088 -2.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.257 -5.387 -3.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.054 -4.268 -2.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.934 -3.982 -4.597 1.00 0.00 H new ATOM 302 N ASP A 39 2.692 2.219 -2.788 1.00 0.00 N ATOM 303 CA ASP A 39 3.130 3.037 -3.898 1.00 0.00 C ATOM 304 C ASP A 39 4.426 3.724 -3.509 1.00 0.00 C ATOM 305 O ASP A 39 4.914 4.618 -4.200 1.00 0.00 O ATOM 306 CB ASP A 39 2.068 4.062 -4.258 1.00 0.00 C ATOM 307 CG ASP A 39 1.991 4.322 -5.750 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.458 3.463 -6.526 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.463 5.384 -6.141 1.00 0.00 O ATOM 0 H ASP A 39 1.917 2.608 -2.250 1.00 0.00 H new ATOM 0 HA ASP A 39 3.295 2.411 -4.775 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.098 3.715 -3.903 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.281 4.997 -3.740 1.00 0.00 H new ATOM 314 N GLN A 40 4.960 3.299 -2.367 1.00 0.00 N ATOM 315 CA GLN A 40 6.170 3.854 -1.829 1.00 0.00 C ATOM 316 C GLN A 40 7.136 2.774 -1.319 1.00 0.00 C ATOM 317 O GLN A 40 8.300 3.063 -1.044 1.00 0.00 O ATOM 318 CB GLN A 40 5.795 4.826 -0.713 1.00 0.00 C ATOM 319 CG GLN A 40 5.504 4.167 0.627 1.00 0.00 C ATOM 320 CD GLN A 40 6.061 4.954 1.797 1.00 0.00 C ATOM 321 OE1 GLN A 40 7.112 4.617 2.342 1.00 0.00 O ATOM 322 NE2 GLN A 40 5.357 6.010 2.189 1.00 0.00 N ATOM 0 H GLN A 40 4.554 2.557 -1.797 1.00 0.00 H new ATOM 0 HA GLN A 40 6.701 4.377 -2.624 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.607 5.541 -0.583 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.917 5.394 -1.023 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.426 4.058 0.748 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.929 3.163 0.634 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.491 6.253 1.708 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.683 6.578 2.971 1.00 0.00 H new ATOM 331 N VAL A 41 6.652 1.538 -1.179 1.00 0.00 N ATOM 332 CA VAL A 41 7.491 0.448 -0.685 1.00 0.00 C ATOM 333 C VAL A 41 8.020 -0.423 -1.813 1.00 0.00 C ATOM 334 O VAL A 41 9.177 -0.833 -1.785 1.00 0.00 O ATOM 335 CB VAL A 41 6.746 -0.416 0.345 1.00 0.00 C ATOM 336 CG1 VAL A 41 7.447 -1.752 0.565 1.00 0.00 C ATOM 337 CG2 VAL A 41 6.600 0.334 1.661 1.00 0.00 C ATOM 0 H VAL A 41 5.693 1.270 -1.399 1.00 0.00 H new ATOM 0 HA VAL A 41 8.344 0.915 -0.193 1.00 0.00 H new ATOM 0 HB VAL A 41 5.753 -0.625 -0.052 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.893 -2.337 1.299 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.491 -2.299 -0.377 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.459 -1.576 0.930 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.070 -0.292 2.379 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.588 0.579 2.052 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.037 1.253 1.496 1.00 0.00 H new ATOM 347 N GLU A 42 7.179 -0.706 -2.802 1.00 0.00 N ATOM 348 CA GLU A 42 7.605 -1.536 -3.942 1.00 0.00 C ATOM 349 C GLU A 42 9.022 -1.149 -4.360 1.00 0.00 C ATOM 350 O GLU A 42 9.814 -1.991 -4.782 1.00 0.00 O ATOM 351 CB GLU A 42 6.666 -1.420 -5.163 1.00 0.00 C ATOM 352 CG GLU A 42 5.497 -0.458 -5.010 1.00 0.00 C ATOM 353 CD GLU A 42 4.895 -0.064 -6.345 1.00 0.00 C ATOM 354 OE1 GLU A 42 5.359 0.935 -6.934 1.00 0.00 O ATOM 355 OE2 GLU A 42 3.958 -0.753 -6.800 1.00 0.00 O ATOM 0 H GLU A 42 6.212 -0.383 -2.846 1.00 0.00 H new ATOM 0 HA GLU A 42 7.569 -2.572 -3.605 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.257 -1.109 -6.024 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.270 -2.410 -5.389 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.729 -0.920 -4.390 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.833 0.438 -4.487 1.00 0.00 H new ATOM 362 N ASP A 43 9.331 0.136 -4.211 1.00 0.00 N ATOM 363 CA ASP A 43 10.648 0.662 -4.537 1.00 0.00 C ATOM 364 C ASP A 43 11.711 -0.041 -3.729 1.00 0.00 C ATOM 365 O ASP A 43 12.752 -0.442 -4.244 1.00 0.00 O ATOM 366 CB ASP A 43 10.698 2.158 -4.238 1.00 0.00 C ATOM 367 CG ASP A 43 10.577 3.009 -5.487 1.00 0.00 C ATOM 368 OD1 ASP A 43 11.580 3.134 -6.220 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.479 3.552 -5.731 1.00 0.00 O ATOM 0 H ASP A 43 8.677 0.837 -3.862 1.00 0.00 H new ATOM 0 HA ASP A 43 10.834 0.492 -5.597 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.892 2.414 -3.550 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.635 2.392 -3.733 1.00 0.00 H new ATOM 374 N LEU A 44 11.433 -0.181 -2.453 1.00 0.00 N ATOM 375 CA LEU A 44 12.348 -0.825 -1.543 1.00 0.00 C ATOM 376 C LEU A 44 12.422 -2.330 -1.775 1.00 0.00 C ATOM 377 O LEU A 44 12.875 -3.090 -0.919 1.00 0.00 O ATOM 378 CB LEU A 44 11.979 -0.498 -0.104 1.00 0.00 C ATOM 379 CG LEU A 44 12.515 0.853 0.352 1.00 0.00 C ATOM 380 CD1 LEU A 44 11.380 1.763 0.799 1.00 0.00 C ATOM 381 CD2 LEU A 44 13.539 0.682 1.465 1.00 0.00 C ATOM 0 H LEU A 44 10.570 0.147 -2.020 1.00 0.00 H new ATOM 0 HA LEU A 44 13.346 -0.433 -1.739 1.00 0.00 H new ATOM 0 HB2 LEU A 44 10.894 -0.506 -0.001 1.00 0.00 H new ATOM 0 HB3 LEU A 44 12.367 -1.278 0.552 1.00 0.00 H new ATOM 0 HG LEU A 44 13.012 1.322 -0.497 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.787 2.722 1.120 1.00 0.00 H new ATOM 0 HD12 LEU A 44 10.692 1.921 -0.031 1.00 0.00 H new ATOM 0 HD13 LEU A 44 10.847 1.299 1.629 1.00 0.00 H new ATOM 0 HD21 LEU A 44 13.907 1.660 1.774 1.00 0.00 H new ATOM 0 HD22 LEU A 44 13.072 0.185 2.315 1.00 0.00 H new ATOM 0 HD23 LEU A 44 14.372 0.078 1.104 1.00 0.00 H new ATOM 393 N ASN A 45 12.008 -2.731 -2.962 1.00 0.00 N ATOM 394 CA ASN A 45 12.042 -4.120 -3.385 1.00 0.00 C ATOM 395 C ASN A 45 12.440 -4.173 -4.855 1.00 0.00 C ATOM 396 O ASN A 45 13.194 -5.047 -5.282 1.00 0.00 O ATOM 397 CB ASN A 45 10.681 -4.781 -3.168 1.00 0.00 C ATOM 398 CG ASN A 45 10.733 -5.888 -2.133 1.00 0.00 C ATOM 399 OD1 ASN A 45 11.273 -5.708 -1.041 1.00 0.00 O ATOM 400 ND2 ASN A 45 10.171 -7.042 -2.471 1.00 0.00 N ATOM 0 H ASN A 45 11.635 -2.096 -3.668 1.00 0.00 H new ATOM 0 HA ASN A 45 12.773 -4.668 -2.790 1.00 0.00 H new ATOM 0 HB2 ASN A 45 9.960 -4.027 -2.853 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.323 -5.188 -4.114 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.176 -7.823 -1.815 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.734 -7.148 -3.387 1.00 0.00 H new ATOM 407 N LEU A 46 11.952 -3.193 -5.610 1.00 0.00 N ATOM 408 CA LEU A 46 12.270 -3.067 -7.020 1.00 0.00 C ATOM 409 C LEU A 46 12.978 -1.742 -7.239 1.00 0.00 C ATOM 410 O LEU A 46 12.683 -0.994 -8.170 1.00 0.00 O ATOM 411 CB LEU A 46 11.006 -3.151 -7.877 1.00 0.00 C ATOM 412 CG LEU A 46 11.178 -3.867 -9.218 1.00 0.00 C ATOM 413 CD1 LEU A 46 11.531 -5.330 -9.001 1.00 0.00 C ATOM 414 CD2 LEU A 46 9.913 -3.740 -10.054 1.00 0.00 C ATOM 0 H LEU A 46 11.327 -2.468 -5.258 1.00 0.00 H new ATOM 0 HA LEU A 46 12.921 -3.888 -7.320 1.00 0.00 H new ATOM 0 HB2 LEU A 46 10.232 -3.663 -7.306 1.00 0.00 H new ATOM 0 HB3 LEU A 46 10.646 -2.140 -8.066 1.00 0.00 H new ATOM 0 HG LEU A 46 11.998 -3.394 -9.759 1.00 0.00 H new ATOM 0 HD11 LEU A 46 11.649 -5.823 -9.966 1.00 0.00 H new ATOM 0 HD12 LEU A 46 12.464 -5.400 -8.441 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.734 -5.817 -8.440 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.052 -4.255 -11.005 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.076 -4.188 -9.518 1.00 0.00 H new ATOM 0 HD23 LEU A 46 9.703 -2.686 -10.239 1.00 0.00 H new ATOM 426 N ASP A 47 13.917 -1.477 -6.344 1.00 0.00 N ATOM 427 CA ASP A 47 14.708 -0.264 -6.364 1.00 0.00 C ATOM 428 C ASP A 47 15.651 -0.213 -5.162 1.00 0.00 C ATOM 429 O ASP A 47 16.729 0.378 -5.231 1.00 0.00 O ATOM 430 CB ASP A 47 13.810 0.971 -6.364 1.00 0.00 C ATOM 431 CG ASP A 47 13.637 1.564 -7.748 1.00 0.00 C ATOM 432 OD1 ASP A 47 14.661 1.841 -8.408 1.00 0.00 O ATOM 433 OD2 ASP A 47 12.477 1.752 -8.173 1.00 0.00 O ATOM 0 H ASP A 47 14.151 -2.107 -5.577 1.00 0.00 H new ATOM 0 HA ASP A 47 15.300 -0.269 -7.279 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.833 0.705 -5.962 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.234 1.724 -5.700 1.00 0.00 H new ATOM 438 N SER A 48 15.239 -0.834 -4.059 1.00 0.00 N ATOM 439 CA SER A 48 16.056 -0.854 -2.848 1.00 0.00 C ATOM 440 C SER A 48 17.360 -1.575 -3.118 1.00 0.00 C ATOM 441 O SER A 48 18.428 -1.149 -2.684 1.00 0.00 O ATOM 442 CB SER A 48 15.334 -1.550 -1.694 1.00 0.00 C ATOM 443 OG SER A 48 16.253 -2.176 -0.812 1.00 0.00 O ATOM 0 H SER A 48 14.350 -1.327 -3.979 1.00 0.00 H new ATOM 0 HA SER A 48 16.248 0.181 -2.563 1.00 0.00 H new ATOM 0 HB2 SER A 48 14.737 -0.822 -1.144 1.00 0.00 H new ATOM 0 HB3 SER A 48 14.643 -2.294 -2.091 1.00 0.00 H new ATOM 0 HG SER A 48 15.763 -2.611 -0.084 1.00 0.00 H new ATOM 449 N LEU A 49 17.256 -2.669 -3.860 1.00 0.00 N ATOM 450 CA LEU A 49 18.426 -3.459 -4.220 1.00 0.00 C ATOM 451 C LEU A 49 19.091 -2.862 -5.457 1.00 0.00 C ATOM 452 O LEU A 49 19.900 -3.502 -6.128 1.00 0.00 O ATOM 453 CB LEU A 49 18.014 -4.915 -4.457 1.00 0.00 C ATOM 454 CG LEU A 49 17.716 -5.289 -5.913 1.00 0.00 C ATOM 455 CD1 LEU A 49 18.851 -6.115 -6.498 1.00 0.00 C ATOM 456 CD2 LEU A 49 16.398 -6.044 -6.013 1.00 0.00 C ATOM 0 H LEU A 49 16.374 -3.030 -4.224 1.00 0.00 H new ATOM 0 HA LEU A 49 19.149 -3.439 -3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 49 18.809 -5.564 -4.089 1.00 0.00 H new ATOM 0 HB3 LEU A 49 17.128 -5.126 -3.858 1.00 0.00 H new ATOM 0 HG LEU A 49 17.629 -4.369 -6.491 1.00 0.00 H new ATOM 0 HD11 LEU A 49 18.620 -6.370 -7.532 1.00 0.00 H new ATOM 0 HD12 LEU A 49 19.775 -5.538 -6.464 1.00 0.00 H new ATOM 0 HD13 LEU A 49 18.972 -7.029 -5.917 1.00 0.00 H new ATOM 0 HD21 LEU A 49 16.204 -6.301 -7.054 1.00 0.00 H new ATOM 0 HD22 LEU A 49 16.455 -6.956 -5.419 1.00 0.00 H new ATOM 0 HD23 LEU A 49 15.590 -5.416 -5.637 1.00 0.00 H new ATOM 468 N TRP A 50 18.713 -1.628 -5.737 1.00 0.00 N ATOM 469 CA TRP A 50 19.210 -0.878 -6.874 1.00 0.00 C ATOM 470 C TRP A 50 19.924 0.381 -6.398 1.00 0.00 C ATOM 471 O TRP A 50 20.626 1.048 -7.158 1.00 0.00 O ATOM 472 CB TRP A 50 18.031 -0.483 -7.763 1.00 0.00 C ATOM 473 CG TRP A 50 17.073 -1.604 -8.031 1.00 0.00 C ATOM 474 CD1 TRP A 50 16.480 -2.412 -7.108 1.00 0.00 C ATOM 475 CD2 TRP A 50 16.581 -2.023 -9.305 1.00 0.00 C ATOM 476 NE1 TRP A 50 15.666 -3.326 -7.733 1.00 0.00 N ATOM 477 CE2 TRP A 50 15.711 -3.105 -9.084 1.00 0.00 C ATOM 478 CE3 TRP A 50 16.801 -1.589 -10.609 1.00 0.00 C ATOM 479 CZ2 TRP A 50 15.059 -3.760 -10.126 1.00 0.00 C ATOM 480 CZ3 TRP A 50 16.154 -2.236 -11.645 1.00 0.00 C ATOM 481 CH2 TRP A 50 15.293 -3.313 -11.399 1.00 0.00 C ATOM 0 H TRP A 50 18.041 -1.111 -5.171 1.00 0.00 H new ATOM 0 HA TRP A 50 19.912 -1.495 -7.434 1.00 0.00 H new ATOM 0 HB2 TRP A 50 17.492 0.338 -7.291 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.413 -0.109 -8.713 1.00 0.00 H new ATOM 0 HD1 TRP A 50 16.628 -2.344 -6.040 1.00 0.00 H new ATOM 0 HE1 TRP A 50 15.118 -4.050 -7.267 1.00 0.00 H new ATOM 0 HE3 TRP A 50 17.466 -0.761 -10.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 14.394 -4.589 -9.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 16.315 -1.906 -12.661 1.00 0.00 H new ATOM 0 HH2 TRP A 50 14.804 -3.800 -12.230 1.00 0.00 H new ATOM 492 N GLU A 51 19.712 0.698 -5.128 1.00 0.00 N ATOM 493 CA GLU A 51 20.289 1.870 -4.501 1.00 0.00 C ATOM 494 C GLU A 51 21.803 1.735 -4.357 1.00 0.00 C ATOM 495 O GLU A 51 22.472 2.769 -4.150 1.00 0.00 O ATOM 496 CB GLU A 51 19.624 2.057 -3.136 1.00 0.00 C ATOM 497 CG GLU A 51 20.157 1.117 -2.069 1.00 0.00 C ATOM 498 CD GLU A 51 19.304 1.110 -0.816 1.00 0.00 C ATOM 499 OE1 GLU A 51 18.801 2.188 -0.434 1.00 0.00 O ATOM 500 OE2 GLU A 51 19.138 0.027 -0.217 1.00 0.00 O ATOM 501 OXT GLU A 51 22.307 0.596 -4.454 1.00 0.00 O ATOM 0 H GLU A 51 19.129 0.142 -4.502 1.00 0.00 H new ATOM 0 HA GLU A 51 20.110 2.745 -5.126 1.00 0.00 H new ATOM 0 HB2 GLU A 51 19.769 3.086 -2.808 1.00 0.00 H new ATOM 0 HB3 GLU A 51 18.550 1.904 -3.240 1.00 0.00 H new ATOM 0 HG2 GLU A 51 20.209 0.106 -2.474 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.175 1.409 -1.809 1.00 0.00 H new