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= -0.301 X(o=-0.3,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.556 K(o=0.56,f=-5.7!) USER MOD Single : A 32 THR OG1 : rot -97:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 297 N TYR A 21 -9.675 6.573 3.708 1.00 0.00 N ATOM 298 CA TYR A 21 -8.871 5.383 3.976 1.00 0.00 C ATOM 299 C TYR A 21 -9.621 4.392 4.866 1.00 0.00 C ATOM 300 O TYR A 21 -9.674 3.218 4.542 1.00 0.00 O ATOM 301 CB TYR A 21 -7.529 5.786 4.610 1.00 0.00 C ATOM 302 CG TYR A 21 -6.381 4.855 4.254 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.339 3.545 4.776 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.368 5.290 3.380 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.287 2.679 4.421 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.309 4.431 3.025 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.282 3.110 3.540 1.00 0.00 C ATOM 308 OH TYR A 21 -3.295 2.249 3.174 1.00 0.00 O ATOM 0 HA TYR A 21 -8.674 4.882 3.028 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.277 6.798 4.292 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.642 5.811 5.694 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.114 3.206 5.448 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.402 6.292 2.977 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.253 1.679 4.828 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.525 4.775 2.367 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.679 2.700 2.560 1.00 0.00 H new ATOM 318 N ALA A 22 -10.220 4.862 5.962 1.00 0.00 N ATOM 319 CA ALA A 22 -10.987 4.053 6.899 1.00 0.00 C ATOM 320 C ALA A 22 -12.212 3.406 6.242 1.00 0.00 C ATOM 321 O ALA A 22 -12.535 2.257 6.545 1.00 0.00 O ATOM 322 CB ALA A 22 -11.401 4.935 8.084 1.00 0.00 C ATOM 0 H ALA A 22 -10.181 5.846 6.226 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.359 3.232 7.246 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.977 4.342 8.795 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.510 5.326 8.575 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.011 5.764 7.725 1.00 0.00 H new ATOM 328 N SER A 23 -12.888 4.120 5.328 1.00 0.00 N ATOM 329 CA SER A 23 -13.997 3.573 4.551 1.00 0.00 C ATOM 330 C SER A 23 -13.503 2.574 3.504 1.00 0.00 C ATOM 331 O SER A 23 -13.990 1.442 3.474 1.00 0.00 O ATOM 332 CB SER A 23 -14.808 4.690 3.892 1.00 0.00 C ATOM 333 OG SER A 23 -16.126 4.235 3.678 1.00 0.00 O ATOM 0 H SER A 23 -12.676 5.094 5.111 1.00 0.00 H new ATOM 0 HA SER A 23 -14.650 3.039 5.241 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.814 5.576 4.527 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.351 4.979 2.946 1.00 0.00 H new ATOM 0 HG SER A 23 -16.653 4.946 3.257 1.00 0.00 H new ATOM 339 N LEU A 24 -12.498 2.940 2.696 1.00 0.00 N ATOM 340 CA LEU A 24 -11.873 2.050 1.712 1.00 0.00 C ATOM 341 C LEU A 24 -11.322 0.779 2.383 1.00 0.00 C ATOM 342 O LEU A 24 -11.488 -0.326 1.851 1.00 0.00 O ATOM 343 CB LEU A 24 -10.793 2.845 0.943 1.00 0.00 C ATOM 344 CG LEU A 24 -10.178 2.072 -0.244 1.00 0.00 C ATOM 345 CD1 LEU A 24 -11.120 2.041 -1.451 1.00 0.00 C ATOM 346 CD2 LEU A 24 -8.838 2.682 -0.681 1.00 0.00 C ATOM 0 H LEU A 24 -12.092 3.876 2.709 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.616 1.702 0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.232 3.772 0.573 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.998 3.123 1.635 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.015 1.054 0.109 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.651 1.488 -2.265 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.054 1.553 -1.172 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.327 3.060 -1.777 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.435 2.112 -1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.992 3.717 -0.987 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.135 2.650 0.151 1.00 0.00 H new ATOM 358 N ARG A 25 -10.760 0.919 3.590 1.00 0.00 N ATOM 359 CA ARG A 25 -10.321 -0.171 4.460 1.00 0.00 C ATOM 360 C ARG A 25 -11.441 -1.164 4.735 1.00 0.00 C ATOM 361 O ARG A 25 -11.139 -2.342 4.796 1.00 0.00 O ATOM 362 CB ARG A 25 -9.652 0.357 5.736 1.00 0.00 C ATOM 363 CG ARG A 25 -9.318 -0.717 6.791 1.00 0.00 C ATOM 364 CD ARG A 25 -10.455 -0.896 7.805 1.00 0.00 C ATOM 365 NE ARG A 25 -10.335 -2.152 8.572 1.00 0.00 N ATOM 366 CZ ARG A 25 -10.885 -2.425 9.747 1.00 0.00 C ATOM 367 NH1 ARG A 25 -11.647 -1.567 10.382 1.00 0.00 N ATOM 368 NH2 ARG A 25 -10.701 -3.605 10.289 1.00 0.00 N ATOM 0 H ARG A 25 -10.593 1.837 4.002 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.553 -0.730 3.926 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.732 0.871 5.459 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.307 1.100 6.191 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.123 -1.667 6.293 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.404 -0.439 7.316 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.459 -0.052 8.495 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.411 -0.884 7.281 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.768 -2.889 8.153 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.835 -0.652 9.973 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.052 -1.815 11.285 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.138 -4.306 9.807 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.121 -3.822 11.193 1.00 0.00 H new ATOM 382 N HIS A 26 -12.699 -0.735 4.879 1.00 0.00 N ATOM 383 CA HIS A 26 -13.822 -1.629 5.185 1.00 0.00 C ATOM 384 C HIS A 26 -14.005 -2.690 4.099 1.00 0.00 C ATOM 385 O HIS A 26 -13.981 -3.890 4.379 1.00 0.00 O ATOM 386 CB HIS A 26 -15.104 -0.807 5.361 1.00 0.00 C ATOM 387 CG HIS A 26 -16.225 -1.604 5.978 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.657 -1.510 7.280 1.00 0.00 N ATOM 389 CD2 HIS A 26 -16.987 -2.562 5.354 1.00 0.00 C ATOM 390 CE1 HIS A 26 -17.664 -2.398 7.433 1.00 0.00 C ATOM 391 NE2 HIS A 26 -17.883 -3.065 6.293 1.00 0.00 N ATOM 0 H HIS A 26 -12.968 0.244 4.787 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.601 -2.152 6.116 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -14.892 0.060 5.987 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.424 -0.428 4.390 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -16.906 -2.869 4.322 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -18.216 -2.549 8.349 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.574 -3.800 6.142 1.00 0.00 H new ATOM 398 N TYR A 27 -14.164 -2.241 2.849 1.00 0.00 N ATOM 399 CA TYR A 27 -14.224 -3.123 1.686 1.00 0.00 C ATOM 400 C TYR A 27 -12.965 -3.987 1.599 1.00 0.00 C ATOM 401 O TYR A 27 -13.056 -5.205 1.552 1.00 0.00 O ATOM 402 CB TYR A 27 -14.427 -2.286 0.419 1.00 0.00 C ATOM 403 CG TYR A 27 -14.710 -3.123 -0.822 1.00 0.00 C ATOM 404 CD1 TYR A 27 -15.942 -3.782 -0.964 1.00 0.00 C ATOM 405 CD2 TYR A 27 -13.732 -3.240 -1.828 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.204 -4.565 -2.108 1.00 0.00 C ATOM 407 CE2 TYR A 27 -13.987 -4.012 -2.975 1.00 0.00 C ATOM 408 CZ TYR A 27 -15.224 -4.683 -3.117 1.00 0.00 C ATOM 409 OH TYR A 27 -15.442 -5.439 -4.219 1.00 0.00 O ATOM 0 H TYR A 27 -14.255 -1.252 2.618 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.072 -3.801 1.788 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.255 -1.595 0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.536 -1.682 0.245 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -16.693 -3.689 -0.193 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -12.783 -2.735 -1.718 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -17.152 -5.073 -2.211 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -13.238 -4.093 -3.748 1.00 0.00 H new ATOM 0 HH TYR A 27 -14.656 -5.400 -4.803 1.00 0.00 H new ATOM 419 N LEU A 28 -11.781 -3.379 1.686 1.00 0.00 N ATOM 420 CA LEU A 28 -10.512 -4.108 1.712 1.00 0.00 C ATOM 421 C LEU A 28 -10.409 -5.122 2.888 1.00 0.00 C ATOM 422 O LEU A 28 -9.680 -6.105 2.788 1.00 0.00 O ATOM 423 CB LEU A 28 -9.356 -3.091 1.509 1.00 0.00 C ATOM 424 CG LEU A 28 -8.257 -3.098 2.580 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.242 -4.229 2.340 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.537 -1.745 2.698 1.00 0.00 C ATOM 0 H LEU A 28 -11.675 -2.366 1.740 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.434 -4.800 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.894 -3.285 0.541 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.784 -2.090 1.463 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.760 -3.281 3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.478 -4.204 3.117 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.755 -5.190 2.367 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.772 -4.096 1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.770 -1.807 3.470 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.072 -1.496 1.744 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.257 -0.971 2.964 1.00 0.00 H new ATOM 438 N ASN A 29 -11.193 -4.968 3.960 1.00 0.00 N ATOM 439 CA ASN A 29 -11.264 -5.870 5.113 1.00 0.00 C ATOM 440 C ASN A 29 -12.063 -7.142 4.770 1.00 0.00 C ATOM 441 O ASN A 29 -11.555 -8.260 4.886 1.00 0.00 O ATOM 442 CB ASN A 29 -11.875 -5.150 6.325 1.00 0.00 C ATOM 443 CG ASN A 29 -11.219 -5.556 7.630 1.00 0.00 C ATOM 444 OD1 ASN A 29 -10.203 -5.003 8.028 1.00 0.00 O ATOM 445 ND2 ASN A 29 -11.804 -6.480 8.363 1.00 0.00 N ATOM 0 H ASN A 29 -11.825 -4.173 4.051 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.249 -6.172 5.371 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.776 -4.073 6.192 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.942 -5.369 6.374 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.410 -6.738 9.268 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.651 -6.938 8.026 1.00 0.00 H new ATOM 452 N LEU A 30 -13.310 -6.976 4.323 1.00 0.00 N ATOM 453 CA LEU A 30 -14.132 -8.109 3.895 1.00 0.00 C ATOM 454 C LEU A 30 -13.598 -8.785 2.622 1.00 0.00 C ATOM 455 O LEU A 30 -13.887 -9.957 2.405 1.00 0.00 O ATOM 456 CB LEU A 30 -15.627 -7.723 3.839 1.00 0.00 C ATOM 457 CG LEU A 30 -15.962 -6.588 2.850 1.00 0.00 C ATOM 458 CD1 LEU A 30 -16.519 -7.111 1.526 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.937 -5.582 3.465 1.00 0.00 C ATOM 0 H LEU A 30 -13.771 -6.069 4.248 1.00 0.00 H new ATOM 0 HA LEU A 30 -14.054 -8.886 4.656 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.206 -8.606 3.568 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.949 -7.424 4.837 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.020 -6.083 2.637 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -16.738 -6.271 0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -15.783 -7.761 1.053 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.434 -7.674 1.713 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.152 -4.795 2.742 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.863 -6.090 3.734 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -16.492 -5.143 4.358 1.00 0.00 H new ATOM 471 N VAL A 31 -12.755 -8.083 1.853 1.00 0.00 N ATOM 472 CA VAL A 31 -12.030 -8.588 0.677 1.00 0.00 C ATOM 473 C VAL A 31 -10.747 -9.340 1.045 1.00 0.00 C ATOM 474 O VAL A 31 -10.366 -10.274 0.348 1.00 0.00 O ATOM 475 CB VAL A 31 -11.745 -7.440 -0.303 1.00 0.00 C ATOM 476 CG1 VAL A 31 -10.797 -7.787 -1.461 1.00 0.00 C ATOM 477 CG2 VAL A 31 -13.036 -6.905 -0.930 1.00 0.00 C ATOM 0 H VAL A 31 -12.550 -7.102 2.042 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.675 -9.318 0.188 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.254 -6.695 0.324 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -10.661 -6.911 -2.095 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -9.832 -8.099 -1.061 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.224 -8.598 -2.050 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.797 -6.094 -1.618 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.536 -7.707 -1.474 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.695 -6.533 -0.145 1.00 0.00 H new ATOM 487 N THR A 32 -10.073 -8.973 2.140 1.00 0.00 N ATOM 488 CA THR A 32 -8.871 -9.660 2.626 1.00 0.00 C ATOM 489 C THR A 32 -9.209 -10.927 3.390 1.00 0.00 C ATOM 490 O THR A 32 -8.542 -11.941 3.190 1.00 0.00 O ATOM 491 CB THR A 32 -7.988 -8.764 3.494 1.00 0.00 C ATOM 492 OG1 THR A 32 -8.726 -7.919 4.331 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.072 -7.883 2.648 1.00 0.00 C ATOM 0 H THR A 32 -10.350 -8.181 2.721 1.00 0.00 H new ATOM 0 HA THR A 32 -8.309 -9.926 1.730 1.00 0.00 H new ATOM 0 HB THR A 32 -7.402 -9.454 4.102 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.809 -7.036 3.914 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.460 -7.261 3.301 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.425 -8.512 2.036 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.675 -7.246 2.001 1.00 0.00 H new