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= -0.125 X(o=-0.12,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0523 K(o=-0.052,f=-1) USER MOD Single : A 32 THR OG1 : rot 9:sc= 0.598 USER MOD ----------------------------------------------------------------- ATOM 297 N TYR A 21 -9.686 6.669 3.715 1.00 0.00 N ATOM 298 CA TYR A 21 -8.818 5.514 3.920 1.00 0.00 C ATOM 299 C TYR A 21 -9.496 4.456 4.789 1.00 0.00 C ATOM 300 O TYR A 21 -9.544 3.291 4.410 1.00 0.00 O ATOM 301 CB TYR A 21 -7.485 5.967 4.546 1.00 0.00 C ATOM 302 CG TYR A 21 -6.305 5.086 4.190 1.00 0.00 C ATOM 303 CD1 TYR A 21 -5.608 5.310 2.984 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.882 4.065 5.064 1.00 0.00 C ATOM 305 CE1 TYR A 21 -4.481 4.541 2.659 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.744 3.294 4.746 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.039 3.538 3.550 1.00 0.00 C ATOM 308 OH TYR A 21 -2.918 2.819 3.271 1.00 0.00 O ATOM 0 HA TYR A 21 -8.617 5.058 2.951 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.273 6.987 4.225 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.594 5.990 5.630 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.945 6.080 2.306 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.428 3.873 5.976 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.954 4.715 1.732 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.413 2.517 5.419 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.757 2.172 3.989 1.00 0.00 H new ATOM 318 N ALA A 22 -10.065 4.862 5.928 1.00 0.00 N ATOM 319 CA ALA A 22 -10.833 3.985 6.811 1.00 0.00 C ATOM 320 C ALA A 22 -12.070 3.391 6.116 1.00 0.00 C ATOM 321 O ALA A 22 -12.354 2.203 6.285 1.00 0.00 O ATOM 322 CB ALA A 22 -11.209 4.763 8.074 1.00 0.00 C ATOM 0 H ALA A 22 -10.003 5.823 6.265 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.212 3.131 7.083 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.782 4.119 8.741 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.303 5.094 8.581 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.810 5.630 7.802 1.00 0.00 H new ATOM 328 N SER A 23 -12.782 4.181 5.299 1.00 0.00 N ATOM 329 CA SER A 23 -13.907 3.677 4.503 1.00 0.00 C ATOM 330 C SER A 23 -13.448 2.650 3.463 1.00 0.00 C ATOM 331 O SER A 23 -14.031 1.577 3.367 1.00 0.00 O ATOM 332 CB SER A 23 -14.657 4.820 3.808 1.00 0.00 C ATOM 333 OG SER A 23 -16.045 4.700 4.039 1.00 0.00 O ATOM 0 H SER A 23 -12.596 5.176 5.173 1.00 0.00 H new ATOM 0 HA SER A 23 -14.587 3.184 5.198 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.300 5.780 4.181 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.455 4.800 2.737 1.00 0.00 H new ATOM 0 HG SER A 23 -16.516 5.435 3.593 1.00 0.00 H new ATOM 339 N LEU A 24 -12.403 2.954 2.700 1.00 0.00 N ATOM 340 CA LEU A 24 -11.856 2.057 1.679 1.00 0.00 C ATOM 341 C LEU A 24 -11.244 0.796 2.307 1.00 0.00 C ATOM 342 O LEU A 24 -11.398 -0.301 1.767 1.00 0.00 O ATOM 343 CB LEU A 24 -10.869 2.849 0.805 1.00 0.00 C ATOM 344 CG LEU A 24 -10.703 2.287 -0.625 1.00 0.00 C ATOM 345 CD1 LEU A 24 -10.755 3.434 -1.642 1.00 0.00 C ATOM 346 CD2 LEU A 24 -9.396 1.510 -0.797 1.00 0.00 C ATOM 0 H LEU A 24 -11.904 3.840 2.772 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.655 1.690 1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.206 3.883 0.741 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.895 2.861 1.295 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.524 1.591 -0.798 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.638 3.033 -2.649 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.714 3.946 -1.565 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.950 4.140 -1.436 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.327 1.136 -1.818 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.552 2.169 -0.594 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.377 0.671 -0.101 1.00 0.00 H new ATOM 358 N ARG A 25 -10.652 0.939 3.504 1.00 0.00 N ATOM 359 CA ARG A 25 -10.220 -0.158 4.369 1.00 0.00 C ATOM 360 C ARG A 25 -11.355 -1.113 4.709 1.00 0.00 C ATOM 361 O ARG A 25 -11.076 -2.297 4.818 1.00 0.00 O ATOM 362 CB ARG A 25 -9.476 0.366 5.610 1.00 0.00 C ATOM 363 CG ARG A 25 -9.157 -0.731 6.644 1.00 0.00 C ATOM 364 CD ARG A 25 -7.958 -0.384 7.552 1.00 0.00 C ATOM 365 NE ARG A 25 -6.677 -0.535 6.842 1.00 0.00 N ATOM 366 CZ ARG A 25 -6.094 -1.675 6.483 1.00 0.00 C ATOM 367 NH1 ARG A 25 -6.584 -2.847 6.818 1.00 0.00 N ATOM 368 NH2 ARG A 25 -5.001 -1.655 5.757 1.00 0.00 N ATOM 0 H ARG A 25 -10.457 1.856 3.905 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.502 -0.754 3.805 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.546 0.838 5.294 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.079 1.139 6.086 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.036 -0.902 7.265 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.950 -1.664 6.121 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.057 0.641 7.910 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.966 -1.031 8.429 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.185 0.325 6.600 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.439 -2.903 7.371 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.109 -3.701 6.525 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.597 -0.764 5.467 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.555 -2.530 5.482 1.00 0.00 H new ATOM 382 N HIS A 26 -12.589 -0.656 4.830 1.00 0.00 N ATOM 383 CA HIS A 26 -13.731 -1.532 5.142 1.00 0.00 C ATOM 384 C HIS A 26 -13.898 -2.619 4.079 1.00 0.00 C ATOM 385 O HIS A 26 -13.782 -3.806 4.379 1.00 0.00 O ATOM 386 CB HIS A 26 -15.003 -0.704 5.307 1.00 0.00 C ATOM 387 CG HIS A 26 -16.119 -1.483 5.966 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.476 -1.408 7.291 1.00 0.00 N ATOM 389 CD2 HIS A 26 -16.922 -2.410 5.368 1.00 0.00 C ATOM 390 CE1 HIS A 26 -17.475 -2.287 7.490 1.00 0.00 C ATOM 391 NE2 HIS A 26 -17.778 -2.922 6.349 1.00 0.00 N ATOM 0 H HIS A 26 -12.839 0.327 4.717 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.533 -2.037 6.088 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -14.782 0.182 5.902 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.335 -0.356 4.329 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -16.901 -2.696 4.327 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -17.965 -2.457 8.437 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.493 -3.638 6.221 1.00 0.00 H new ATOM 398 N TYR A 27 -14.134 -2.208 2.828 1.00 0.00 N ATOM 399 CA TYR A 27 -14.228 -3.117 1.684 1.00 0.00 C ATOM 400 C TYR A 27 -12.982 -3.993 1.574 1.00 0.00 C ATOM 401 O TYR A 27 -13.089 -5.214 1.517 1.00 0.00 O ATOM 402 CB TYR A 27 -14.454 -2.308 0.401 1.00 0.00 C ATOM 403 CG TYR A 27 -14.784 -3.151 -0.821 1.00 0.00 C ATOM 404 CD1 TYR A 27 -16.103 -3.599 -1.039 1.00 0.00 C ATOM 405 CD2 TYR A 27 -13.773 -3.488 -1.739 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.399 -4.403 -2.158 1.00 0.00 C ATOM 407 CE2 TYR A 27 -14.059 -4.289 -2.861 1.00 0.00 C ATOM 408 CZ TYR A 27 -15.375 -4.766 -3.060 1.00 0.00 C ATOM 409 OH TYR A 27 -15.659 -5.599 -4.099 1.00 0.00 O ATOM 0 H TYR A 27 -14.266 -1.227 2.581 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.078 -3.783 1.832 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.266 -1.601 0.570 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.559 -1.722 0.193 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -16.887 -3.326 -0.348 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -12.767 -3.129 -1.582 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -17.411 -4.742 -2.326 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -13.278 -4.537 -3.565 1.00 0.00 H new ATOM 0 HH TYR A 27 -14.848 -5.751 -4.628 1.00 0.00 H new ATOM 419 N LEU A 28 -11.797 -3.391 1.640 1.00 0.00 N ATOM 420 CA LEU A 28 -10.536 -4.136 1.628 1.00 0.00 C ATOM 421 C LEU A 28 -10.428 -5.157 2.795 1.00 0.00 C ATOM 422 O LEU A 28 -9.713 -6.147 2.674 1.00 0.00 O ATOM 423 CB LEU A 28 -9.357 -3.143 1.406 1.00 0.00 C ATOM 424 CG LEU A 28 -8.252 -3.170 2.467 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.222 -4.272 2.173 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.516 -1.826 2.619 1.00 0.00 C ATOM 0 H LEU A 28 -11.681 -2.380 1.703 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.488 -4.813 0.775 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.908 -3.354 0.436 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.763 -2.132 1.357 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.763 -3.378 3.407 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.451 -4.265 2.944 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.719 -5.242 2.166 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.764 -4.092 1.200 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.747 -1.917 3.386 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.052 -1.556 1.670 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.227 -1.052 2.908 1.00 0.00 H new ATOM 438 N ASN A 29 -11.173 -4.993 3.890 1.00 0.00 N ATOM 439 CA ASN A 29 -11.217 -5.904 5.038 1.00 0.00 C ATOM 440 C ASN A 29 -12.009 -7.174 4.736 1.00 0.00 C ATOM 441 O ASN A 29 -11.526 -8.296 4.883 1.00 0.00 O ATOM 442 CB ASN A 29 -11.789 -5.169 6.259 1.00 0.00 C ATOM 443 CG ASN A 29 -11.056 -5.432 7.560 1.00 0.00 C ATOM 444 OD1 ASN A 29 -10.244 -6.325 7.695 1.00 0.00 O ATOM 445 ND2 ASN A 29 -11.341 -4.635 8.569 1.00 0.00 N ATOM 0 H ASN A 29 -11.788 -4.188 4.007 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.198 -6.221 5.258 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.774 -4.097 6.060 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.833 -5.456 6.382 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.879 -4.766 9.469 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.024 -3.886 8.451 1.00 0.00 H new ATOM 452 N LEU A 30 -13.266 -7.011 4.290 1.00 0.00 N ATOM 453 CA LEU A 30 -14.101 -8.146 3.896 1.00 0.00 C ATOM 454 C LEU A 30 -13.592 -8.833 2.612 1.00 0.00 C ATOM 455 O LEU A 30 -13.883 -10.006 2.385 1.00 0.00 O ATOM 456 CB LEU A 30 -15.588 -7.754 3.893 1.00 0.00 C ATOM 457 CG LEU A 30 -15.967 -6.570 2.979 1.00 0.00 C ATOM 458 CD1 LEU A 30 -16.853 -6.993 1.807 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.681 -5.472 3.772 1.00 0.00 C ATOM 0 H LEU A 30 -13.721 -6.103 4.195 1.00 0.00 H new ATOM 0 HA LEU A 30 -14.012 -8.928 4.651 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.173 -8.623 3.592 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.882 -7.510 4.914 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.029 -6.187 2.576 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -17.089 -6.121 1.197 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.326 -7.729 1.200 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.776 -7.430 2.188 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.937 -4.649 3.105 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.591 -5.876 4.215 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -16.024 -5.108 4.562 1.00 0.00 H new ATOM 471 N VAL A 31 -12.758 -8.133 1.839 1.00 0.00 N ATOM 472 CA VAL A 31 -12.038 -8.636 0.662 1.00 0.00 C ATOM 473 C VAL A 31 -10.735 -9.343 0.998 1.00 0.00 C ATOM 474 O VAL A 31 -10.332 -10.245 0.263 1.00 0.00 O ATOM 475 CB VAL A 31 -11.808 -7.502 -0.343 1.00 0.00 C ATOM 476 CG1 VAL A 31 -10.912 -7.860 -1.524 1.00 0.00 C ATOM 477 CG2 VAL A 31 -13.146 -7.013 -0.920 1.00 0.00 C ATOM 0 H VAL A 31 -12.555 -7.151 2.025 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.675 -9.396 0.210 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.300 -6.732 0.237 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -10.809 -6.994 -2.178 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -9.929 -8.157 -1.158 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.356 -8.685 -2.081 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.963 -6.208 -1.632 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.647 -7.838 -1.427 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.778 -6.646 -0.112 1.00 0.00 H new ATOM 487 N THR A 32 -10.071 -8.991 2.101 1.00 0.00 N ATOM 488 CA THR A 32 -8.908 -9.723 2.579 1.00 0.00 C ATOM 489 C THR A 32 -9.303 -10.985 3.307 1.00 0.00 C ATOM 490 O THR A 32 -8.712 -12.013 3.019 1.00 0.00 O ATOM 491 CB THR A 32 -7.979 -8.886 3.463 1.00 0.00 C ATOM 492 OG1 THR A 32 -8.675 -8.196 4.462 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.131 -7.920 2.639 1.00 0.00 C ATOM 0 H THR A 32 -10.327 -8.193 2.682 1.00 0.00 H new ATOM 0 HA THR A 32 -8.350 -9.986 1.681 1.00 0.00 H new ATOM 0 HB THR A 32 -7.310 -9.592 3.955 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.605 -8.504 4.485 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.486 -7.345 3.303 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.518 -8.483 1.935 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.783 -7.241 2.089 1.00 0.00 H new