USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 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 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.222 X(o=-0.22,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0681 K(o=-0.068,f=-1.8) USER MOD Single : A 32 THR OG1 : rot 4:sc= 0.559 USER MOD ----------------------------------------------------------------- ATOM 297 N TYR A 21 -9.641 6.543 3.455 1.00 0.00 N ATOM 298 CA TYR A 21 -8.920 5.298 3.720 1.00 0.00 C ATOM 299 C TYR A 21 -9.652 4.410 4.733 1.00 0.00 C ATOM 300 O TYR A 21 -9.814 3.220 4.495 1.00 0.00 O ATOM 301 CB TYR A 21 -7.502 5.628 4.214 1.00 0.00 C ATOM 302 CG TYR A 21 -6.447 4.617 3.784 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.525 3.276 4.212 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.378 5.023 2.960 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.541 2.348 3.825 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.377 4.108 2.603 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.454 2.767 3.042 1.00 0.00 C ATOM 308 OH TYR A 21 -3.459 1.886 2.768 1.00 0.00 O ATOM 0 HA TYR A 21 -8.864 4.733 2.790 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.219 6.613 3.844 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.512 5.687 5.302 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.344 2.959 4.840 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.330 6.041 2.603 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.622 1.315 4.130 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.546 4.429 1.992 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.778 2.323 2.215 1.00 0.00 H new ATOM 318 N ALA A 22 -10.118 4.977 5.854 1.00 0.00 N ATOM 319 CA ALA A 22 -10.854 4.311 6.928 1.00 0.00 C ATOM 320 C ALA A 22 -12.201 3.749 6.445 1.00 0.00 C ATOM 321 O ALA A 22 -12.658 2.724 6.947 1.00 0.00 O ATOM 322 CB ALA A 22 -11.077 5.314 8.062 1.00 0.00 C ATOM 0 H ALA A 22 -9.982 5.970 6.043 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.264 3.464 7.278 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.625 4.832 8.871 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.114 5.663 8.434 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.651 6.162 7.690 1.00 0.00 H new ATOM 328 N SER A 23 -12.828 4.398 5.451 1.00 0.00 N ATOM 329 CA SER A 23 -14.002 3.862 4.757 1.00 0.00 C ATOM 330 C SER A 23 -13.604 2.705 3.829 1.00 0.00 C ATOM 331 O SER A 23 -14.259 1.664 3.838 1.00 0.00 O ATOM 332 CB SER A 23 -14.694 4.973 3.959 1.00 0.00 C ATOM 333 OG SER A 23 -16.092 4.794 3.863 1.00 0.00 O ATOM 0 H SER A 23 -12.531 5.312 5.108 1.00 0.00 H new ATOM 0 HA SER A 23 -14.698 3.477 5.502 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.488 5.934 4.430 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.268 5.012 2.956 1.00 0.00 H new ATOM 0 HG SER A 23 -16.481 5.530 3.347 1.00 0.00 H new ATOM 339 N LEU A 24 -12.501 2.855 3.082 1.00 0.00 N ATOM 340 CA LEU A 24 -11.979 1.793 2.232 1.00 0.00 C ATOM 341 C LEU A 24 -11.503 0.582 3.050 1.00 0.00 C ATOM 342 O LEU A 24 -11.703 -0.555 2.616 1.00 0.00 O ATOM 343 CB LEU A 24 -10.867 2.350 1.318 1.00 0.00 C ATOM 344 CG LEU A 24 -10.851 1.799 -0.131 1.00 0.00 C ATOM 345 CD1 LEU A 24 -10.787 0.273 -0.201 1.00 0.00 C ATOM 346 CD2 LEU A 24 -12.063 2.294 -0.925 1.00 0.00 C ATOM 0 H LEU A 24 -11.953 3.715 3.055 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.789 1.429 1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.967 3.434 1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.902 2.137 1.779 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.934 2.184 -0.578 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.779 -0.043 -1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -9.879 -0.076 0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.657 -0.151 0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.024 1.891 -1.937 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.979 1.961 -0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.050 3.383 -0.967 1.00 0.00 H new ATOM 358 N ARG A 25 -10.968 0.799 4.247 1.00 0.00 N ATOM 359 CA ARG A 25 -10.533 -0.234 5.198 1.00 0.00 C ATOM 360 C ARG A 25 -11.589 -1.305 5.388 1.00 0.00 C ATOM 361 O ARG A 25 -11.192 -2.458 5.513 1.00 0.00 O ATOM 362 CB ARG A 25 -10.116 0.377 6.543 1.00 0.00 C ATOM 363 CG ARG A 25 -9.670 -0.634 7.625 1.00 0.00 C ATOM 364 CD ARG A 25 -8.361 -1.367 7.284 1.00 0.00 C ATOM 365 NE ARG A 25 -8.584 -2.706 6.697 1.00 0.00 N ATOM 366 CZ ARG A 25 -7.686 -3.683 6.630 1.00 0.00 C ATOM 367 NH1 ARG A 25 -6.463 -3.531 7.093 1.00 0.00 N ATOM 368 NH2 ARG A 25 -7.986 -4.834 6.097 1.00 0.00 N ATOM 0 H ARG A 25 -10.816 1.743 4.603 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.655 -0.714 4.766 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.299 1.077 6.366 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.953 0.955 6.934 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.546 -0.108 8.572 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.461 -1.370 7.770 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.784 -0.762 6.585 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.762 -1.468 8.189 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.508 -2.896 6.310 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.184 -2.646 7.516 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.794 -4.298 7.028 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.922 -4.995 5.724 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.285 -5.574 6.053 1.00 0.00 H new ATOM 382 N HIS A 26 -12.875 -0.931 5.373 1.00 0.00 N ATOM 383 CA HIS A 26 -14.033 -1.813 5.479 1.00 0.00 C ATOM 384 C HIS A 26 -14.136 -2.776 4.294 1.00 0.00 C ATOM 385 O HIS A 26 -14.091 -3.994 4.469 1.00 0.00 O ATOM 386 CB HIS A 26 -15.306 -0.963 5.601 1.00 0.00 C ATOM 387 CG HIS A 26 -16.488 -1.768 6.069 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.995 -1.787 7.344 1.00 0.00 N ATOM 389 CD2 HIS A 26 -17.217 -2.653 5.316 1.00 0.00 C ATOM 390 CE1 HIS A 26 -18.005 -2.674 7.370 1.00 0.00 C ATOM 391 NE2 HIS A 26 -18.176 -3.227 6.156 1.00 0.00 N ATOM 0 H HIS A 26 -13.144 0.049 5.281 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.913 -2.428 6.371 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -15.128 -0.144 6.298 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.535 -0.514 4.634 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -17.076 -2.867 4.267 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -18.596 -2.909 8.243 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.870 -3.929 5.898 1.00 0.00 H new ATOM 398 N TYR A 27 -14.250 -2.233 3.084 1.00 0.00 N ATOM 399 CA TYR A 27 -14.242 -3.021 1.849 1.00 0.00 C ATOM 400 C TYR A 27 -12.981 -3.882 1.771 1.00 0.00 C ATOM 401 O TYR A 27 -13.068 -5.096 1.619 1.00 0.00 O ATOM 402 CB TYR A 27 -14.365 -2.092 0.643 1.00 0.00 C ATOM 403 CG TYR A 27 -14.539 -2.814 -0.680 1.00 0.00 C ATOM 404 CD1 TYR A 27 -15.805 -3.312 -1.060 1.00 0.00 C ATOM 405 CD2 TYR A 27 -13.438 -2.991 -1.543 1.00 0.00 C ATOM 406 CE1 TYR A 27 -15.978 -3.961 -2.289 1.00 0.00 C ATOM 407 CE2 TYR A 27 -13.604 -3.641 -2.781 1.00 0.00 C ATOM 408 CZ TYR A 27 -14.876 -4.120 -3.167 1.00 0.00 C ATOM 409 OH TYR A 27 -15.038 -4.721 -4.377 1.00 0.00 O ATOM 0 H TYR A 27 -14.351 -1.230 2.930 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.098 -3.696 1.846 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.215 -1.426 0.796 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.475 -1.465 0.588 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -16.648 -3.191 -0.396 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -12.464 -2.627 -1.253 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -16.950 -4.340 -2.568 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.757 -3.774 -3.437 1.00 0.00 H new ATOM 0 HH TYR A 27 -14.179 -4.744 -4.848 1.00 0.00 H new ATOM 419 N LEU A 28 -11.805 -3.286 1.978 1.00 0.00 N ATOM 420 CA LEU A 28 -10.536 -4.008 2.017 1.00 0.00 C ATOM 421 C LEU A 28 -10.504 -5.091 3.134 1.00 0.00 C ATOM 422 O LEU A 28 -9.725 -6.029 3.045 1.00 0.00 O ATOM 423 CB LEU A 28 -9.372 -2.978 1.953 1.00 0.00 C ATOM 424 CG LEU A 28 -8.343 -3.045 3.089 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.239 -4.070 2.772 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.678 -1.695 3.389 1.00 0.00 C ATOM 0 H LEU A 28 -11.708 -2.281 2.124 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.400 -4.633 1.135 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.847 -3.113 1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.802 -1.976 1.939 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.907 -3.348 3.971 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.522 -4.098 3.593 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.684 -5.057 2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.728 -3.782 1.854 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.962 -1.815 4.202 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.160 -1.339 2.499 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.439 -0.971 3.680 1.00 0.00 H new ATOM 438 N ASN A 29 -11.376 -5.036 4.146 1.00 0.00 N ATOM 439 CA ASN A 29 -11.527 -6.031 5.210 1.00 0.00 C ATOM 440 C ASN A 29 -12.298 -7.273 4.754 1.00 0.00 C ATOM 441 O ASN A 29 -11.842 -8.408 4.901 1.00 0.00 O ATOM 442 CB ASN A 29 -12.238 -5.386 6.402 1.00 0.00 C ATOM 443 CG ASN A 29 -11.595 -5.660 7.750 1.00 0.00 C ATOM 444 OD1 ASN A 29 -10.384 -5.788 7.864 1.00 0.00 O ATOM 445 ND2 ASN A 29 -12.393 -5.678 8.789 1.00 0.00 N ATOM 0 H ASN A 29 -12.027 -4.258 4.249 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.529 -6.365 5.493 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.275 -4.308 6.245 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -13.269 -5.740 6.428 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.008 -5.801 9.726 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -13.399 -5.569 8.661 1.00 0.00 H new ATOM 452 N LEU A 30 -13.489 -7.071 4.182 1.00 0.00 N ATOM 453 CA LEU A 30 -14.279 -8.175 3.632 1.00 0.00 C ATOM 454 C LEU A 30 -13.680 -8.761 2.351 1.00 0.00 C ATOM 455 O LEU A 30 -13.988 -9.898 1.990 1.00 0.00 O ATOM 456 CB LEU A 30 -15.759 -7.774 3.530 1.00 0.00 C ATOM 457 CG LEU A 30 -16.049 -6.529 2.668 1.00 0.00 C ATOM 458 CD1 LEU A 30 -16.653 -6.893 1.307 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.970 -5.557 3.402 1.00 0.00 C ATOM 0 H LEU A 30 -13.926 -6.154 4.088 1.00 0.00 H new ATOM 0 HA LEU A 30 -14.236 -9.011 4.330 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.319 -8.616 3.122 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -16.140 -7.595 4.536 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.089 -6.045 2.488 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -16.840 -5.983 0.737 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -15.958 -7.529 0.759 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.592 -7.426 1.456 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.158 -4.688 2.772 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.914 -6.052 3.629 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -16.496 -5.237 4.330 1.00 0.00 H new ATOM 471 N VAL A 31 -12.765 -8.022 1.711 1.00 0.00 N ATOM 472 CA VAL A 31 -11.960 -8.439 0.556 1.00 0.00 C ATOM 473 C VAL A 31 -10.741 -9.260 0.964 1.00 0.00 C ATOM 474 O VAL A 31 -10.420 -10.247 0.314 1.00 0.00 O ATOM 475 CB VAL A 31 -11.563 -7.208 -0.272 1.00 0.00 C ATOM 476 CG1 VAL A 31 -10.525 -7.461 -1.369 1.00 0.00 C ATOM 477 CG2 VAL A 31 -12.790 -6.573 -0.940 1.00 0.00 C ATOM 0 H VAL A 31 -12.555 -7.067 2.000 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.572 -9.096 -0.062 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.107 -6.545 0.463 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -10.315 -6.529 -1.893 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -9.607 -7.840 -0.921 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -10.913 -8.195 -2.075 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.480 -5.704 -1.520 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.262 -7.300 -1.601 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.502 -6.263 -0.175 1.00 0.00 H new ATOM 487 N THR A 32 -10.069 -8.887 2.066 1.00 0.00 N ATOM 488 CA THR A 32 -8.934 -9.643 2.584 1.00 0.00 C ATOM 489 C THR A 32 -9.369 -10.982 3.136 1.00 0.00 C ATOM 490 O THR A 32 -8.712 -11.965 2.819 1.00 0.00 O ATOM 491 CB THR A 32 -8.163 -8.886 3.669 1.00 0.00 C ATOM 492 OG1 THR A 32 -9.036 -8.400 4.641 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.276 -7.771 3.107 1.00 0.00 C ATOM 0 H THR A 32 -10.301 -8.058 2.614 1.00 0.00 H new ATOM 0 HA THR A 32 -8.269 -9.793 1.734 1.00 0.00 H new ATOM 0 HB THR A 32 -7.486 -9.602 4.134 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.947 -8.703 4.443 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.756 -7.272 3.925 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.546 -8.198 2.420 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.894 -7.048 2.575 1.00 0.00 H new