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= -0.169 X(o=-0.17,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0644 K(o=-0.064,f=-1.2!) USER MOD Single : A 32 THR OG1 : rot -84:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 297 N TYR A 21 -9.780 6.593 3.733 1.00 0.00 N ATOM 298 CA TYR A 21 -8.975 5.398 3.998 1.00 0.00 C ATOM 299 C TYR A 21 -9.678 4.465 4.984 1.00 0.00 C ATOM 300 O TYR A 21 -9.797 3.277 4.716 1.00 0.00 O ATOM 301 CB TYR A 21 -7.584 5.801 4.523 1.00 0.00 C ATOM 302 CG TYR A 21 -6.466 4.847 4.122 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.474 3.500 4.546 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.409 5.315 3.313 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.445 2.624 4.148 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.372 4.446 2.921 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.395 3.099 3.333 1.00 0.00 C ATOM 308 OH TYR A 21 -3.410 2.256 2.935 1.00 0.00 O ATOM 0 HA TYR A 21 -8.851 4.855 3.061 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.344 6.799 4.156 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.622 5.862 5.611 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.272 3.140 5.178 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.395 6.346 2.992 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.459 1.592 4.466 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.562 4.811 2.307 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.767 2.743 2.379 1.00 0.00 H new ATOM 318 N ALA A 22 -10.185 4.999 6.098 1.00 0.00 N ATOM 319 CA ALA A 22 -10.921 4.240 7.107 1.00 0.00 C ATOM 320 C ALA A 22 -12.186 3.564 6.537 1.00 0.00 C ATOM 321 O ALA A 22 -12.507 2.443 6.924 1.00 0.00 O ATOM 322 CB ALA A 22 -11.268 5.178 8.271 1.00 0.00 C ATOM 0 H ALA A 22 -10.093 5.989 6.326 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.285 3.428 7.460 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.818 4.625 9.032 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.350 5.576 8.704 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.883 6.000 7.905 1.00 0.00 H new ATOM 328 N SER A 23 -12.881 4.234 5.608 1.00 0.00 N ATOM 329 CA SER A 23 -14.029 3.678 4.886 1.00 0.00 C ATOM 330 C SER A 23 -13.594 2.638 3.848 1.00 0.00 C ATOM 331 O SER A 23 -14.160 1.546 3.783 1.00 0.00 O ATOM 332 CB SER A 23 -14.824 4.812 4.221 1.00 0.00 C ATOM 333 OG SER A 23 -16.209 4.679 4.485 1.00 0.00 O ATOM 0 H SER A 23 -12.657 5.191 5.334 1.00 0.00 H new ATOM 0 HA SER A 23 -14.669 3.167 5.605 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.470 5.775 4.590 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.652 4.800 3.145 1.00 0.00 H new ATOM 0 HG SER A 23 -16.696 5.412 4.054 1.00 0.00 H new ATOM 339 N LEU A 24 -12.558 2.928 3.050 1.00 0.00 N ATOM 340 CA LEU A 24 -11.991 2.024 2.059 1.00 0.00 C ATOM 341 C LEU A 24 -11.422 0.758 2.718 1.00 0.00 C ATOM 342 O LEU A 24 -11.583 -0.346 2.190 1.00 0.00 O ATOM 343 CB LEU A 24 -10.942 2.781 1.210 1.00 0.00 C ATOM 344 CG LEU A 24 -11.036 2.561 -0.310 1.00 0.00 C ATOM 345 CD1 LEU A 24 -10.702 1.123 -0.715 1.00 0.00 C ATOM 346 CD2 LEU A 24 -12.410 2.964 -0.865 1.00 0.00 C ATOM 0 H LEU A 24 -12.081 3.829 3.083 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.779 1.682 1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.038 3.848 1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.948 2.482 1.542 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.284 3.214 -0.752 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.783 1.022 -1.797 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -9.685 0.884 -0.404 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.399 0.438 -0.233 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.432 2.792 -1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.185 2.366 -0.386 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.589 4.020 -0.662 1.00 0.00 H new ATOM 358 N ARG A 25 -10.871 0.895 3.930 1.00 0.00 N ATOM 359 CA ARG A 25 -10.447 -0.205 4.796 1.00 0.00 C ATOM 360 C ARG A 25 -11.587 -1.156 5.140 1.00 0.00 C ATOM 361 O ARG A 25 -11.301 -2.273 5.535 1.00 0.00 O ATOM 362 CB ARG A 25 -9.754 0.328 6.052 1.00 0.00 C ATOM 363 CG ARG A 25 -9.043 -0.751 6.900 1.00 0.00 C ATOM 364 CD ARG A 25 -9.679 -0.961 8.287 1.00 0.00 C ATOM 365 NE ARG A 25 -11.067 -1.457 8.203 1.00 0.00 N ATOM 366 CZ ARG A 25 -12.004 -1.346 9.137 1.00 0.00 C ATOM 367 NH1 ARG A 25 -11.755 -0.784 10.296 1.00 0.00 N ATOM 368 NH2 ARG A 25 -13.216 -1.815 8.928 1.00 0.00 N ATOM 0 H ARG A 25 -10.703 1.810 4.348 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.723 -0.794 4.234 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.022 1.080 5.756 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.494 0.831 6.674 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.056 -1.696 6.356 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.997 -0.471 7.027 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.077 -1.670 8.856 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.666 -0.019 8.836 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.333 -1.933 7.341 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.824 -0.420 10.497 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.493 -0.711 10.997 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.442 -2.268 8.043 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.929 -1.725 9.651 1.00 0.00 H new ATOM 382 N HIS A 26 -12.858 -0.758 5.038 1.00 0.00 N ATOM 383 CA HIS A 26 -13.989 -1.659 5.244 1.00 0.00 C ATOM 384 C HIS A 26 -14.095 -2.673 4.116 1.00 0.00 C ATOM 385 O HIS A 26 -13.999 -3.882 4.348 1.00 0.00 O ATOM 386 CB HIS A 26 -15.276 -0.847 5.393 1.00 0.00 C ATOM 387 CG HIS A 26 -16.403 -1.656 5.971 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.869 -1.588 7.265 1.00 0.00 N ATOM 389 CD2 HIS A 26 -17.129 -2.603 5.319 1.00 0.00 C ATOM 390 CE1 HIS A 26 -17.836 -2.518 7.383 1.00 0.00 C ATOM 391 NE2 HIS A 26 -18.027 -3.152 6.231 1.00 0.00 N ATOM 0 H HIS A 26 -13.129 0.199 4.810 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.829 -2.222 6.163 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -15.086 0.015 6.033 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.573 -0.461 4.418 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -17.027 -2.880 4.280 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -18.383 -2.721 8.292 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.701 -3.896 6.050 1.00 0.00 H new ATOM 398 N TYR A 27 -14.250 -2.185 2.882 1.00 0.00 N ATOM 399 CA TYR A 27 -14.273 -3.029 1.680 1.00 0.00 C ATOM 400 C TYR A 27 -13.006 -3.882 1.583 1.00 0.00 C ATOM 401 O TYR A 27 -13.088 -5.092 1.451 1.00 0.00 O ATOM 402 CB TYR A 27 -14.454 -2.143 0.444 1.00 0.00 C ATOM 403 CG TYR A 27 -14.699 -2.923 -0.843 1.00 0.00 C ATOM 404 CD1 TYR A 27 -15.943 -3.548 -1.060 1.00 0.00 C ATOM 405 CD2 TYR A 27 -13.681 -3.029 -1.812 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.164 -4.288 -2.238 1.00 0.00 C ATOM 407 CE2 TYR A 27 -13.896 -3.768 -2.990 1.00 0.00 C ATOM 408 CZ TYR A 27 -15.138 -4.405 -3.196 1.00 0.00 C ATOM 409 OH TYR A 27 -15.338 -5.167 -4.303 1.00 0.00 O ATOM 0 H TYR A 27 -14.364 -1.190 2.686 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.114 -3.720 1.740 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.292 -1.467 0.613 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.565 -1.524 0.319 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -16.727 -3.460 -0.323 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -12.731 -2.541 -1.650 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -17.118 -4.765 -2.406 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -13.115 -3.847 -3.732 1.00 0.00 H new ATOM 0 HH TYR A 27 -14.536 -5.144 -4.865 1.00 0.00 H new ATOM 419 N LEU A 28 -11.827 -3.273 1.764 1.00 0.00 N ATOM 420 CA LEU A 28 -10.557 -4.001 1.783 1.00 0.00 C ATOM 421 C LEU A 28 -10.474 -5.067 2.916 1.00 0.00 C ATOM 422 O LEU A 28 -9.705 -6.027 2.816 1.00 0.00 O ATOM 423 CB LEU A 28 -9.398 -2.982 1.644 1.00 0.00 C ATOM 424 CG LEU A 28 -8.332 -3.036 2.746 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.290 -4.135 2.476 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.636 -1.680 2.973 1.00 0.00 C ATOM 0 H LEU A 28 -11.729 -2.267 1.901 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.465 -4.655 0.916 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.910 -3.143 0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.822 -1.978 1.622 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.866 -3.283 3.664 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.552 -4.142 3.278 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.787 -5.104 2.432 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.792 -3.939 1.527 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.893 -1.780 3.764 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.146 -1.364 2.052 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.377 -0.935 3.264 1.00 0.00 H new ATOM 438 N ASN A 29 -11.311 -4.990 3.953 1.00 0.00 N ATOM 439 CA ASN A 29 -11.398 -5.982 5.029 1.00 0.00 C ATOM 440 C ASN A 29 -12.157 -7.238 4.571 1.00 0.00 C ATOM 441 O ASN A 29 -11.642 -8.354 4.634 1.00 0.00 O ATOM 442 CB ASN A 29 -12.079 -5.363 6.263 1.00 0.00 C ATOM 443 CG ASN A 29 -11.383 -5.635 7.587 1.00 0.00 C ATOM 444 OD1 ASN A 29 -10.457 -6.418 7.711 1.00 0.00 O ATOM 445 ND2 ASN A 29 -11.823 -4.978 8.629 1.00 0.00 N ATOM 0 H ASN A 29 -11.965 -4.216 4.071 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.385 -6.284 5.295 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.145 -4.284 6.120 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -13.100 -5.740 6.323 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.391 -5.122 9.542 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.598 -4.322 8.529 1.00 0.00 H new ATOM 452 N LEU A 30 -13.394 -7.051 4.093 1.00 0.00 N ATOM 453 CA LEU A 30 -14.210 -8.159 3.573 1.00 0.00 C ATOM 454 C LEU A 30 -13.687 -8.716 2.239 1.00 0.00 C ATOM 455 O LEU A 30 -14.090 -9.796 1.836 1.00 0.00 O ATOM 456 CB LEU A 30 -15.698 -7.758 3.559 1.00 0.00 C ATOM 457 CG LEU A 30 -16.025 -6.548 2.659 1.00 0.00 C ATOM 458 CD1 LEU A 30 -16.751 -6.932 1.366 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.843 -5.510 3.424 1.00 0.00 C ATOM 0 H LEU A 30 -13.854 -6.141 4.055 1.00 0.00 H new ATOM 0 HA LEU A 30 -14.118 -9.006 4.253 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.288 -8.612 3.227 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -16.010 -7.532 4.579 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.065 -6.121 2.370 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -16.950 -6.035 0.780 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.127 -7.612 0.786 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.693 -7.423 1.610 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.062 -4.666 2.770 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.777 -5.959 3.762 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -16.275 -5.163 4.287 1.00 0.00 H new ATOM 471 N VAL A 31 -12.747 -8.010 1.601 1.00 0.00 N ATOM 472 CA VAL A 31 -11.999 -8.451 0.421 1.00 0.00 C ATOM 473 C VAL A 31 -10.750 -9.252 0.785 1.00 0.00 C ATOM 474 O VAL A 31 -10.453 -10.242 0.122 1.00 0.00 O ATOM 475 CB VAL A 31 -11.686 -7.247 -0.480 1.00 0.00 C ATOM 476 CG1 VAL A 31 -10.685 -7.535 -1.606 1.00 0.00 C ATOM 477 CG2 VAL A 31 -12.974 -6.689 -1.107 1.00 0.00 C ATOM 0 H VAL A 31 -12.476 -7.076 1.907 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.628 -9.141 -0.142 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.221 -6.519 0.184 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -10.524 -6.629 -2.191 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -9.738 -7.862 -1.176 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.080 -8.319 -2.252 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.730 -5.837 -1.741 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.452 -7.463 -1.707 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.655 -6.371 -0.317 1.00 0.00 H new ATOM 487 N THR A 32 -10.039 -8.884 1.852 1.00 0.00 N ATOM 488 CA THR A 32 -8.890 -9.643 2.344 1.00 0.00 C ATOM 489 C THR A 32 -9.309 -10.961 2.976 1.00 0.00 C ATOM 490 O THR A 32 -8.700 -11.988 2.663 1.00 0.00 O ATOM 491 CB THR A 32 -8.023 -8.841 3.316 1.00 0.00 C ATOM 492 OG1 THR A 32 -8.767 -8.129 4.272 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.133 -7.835 2.589 1.00 0.00 C ATOM 0 H THR A 32 -10.245 -8.049 2.400 1.00 0.00 H new ATOM 0 HA THR A 32 -8.282 -9.860 1.466 1.00 0.00 H new ATOM 0 HB THR A 32 -7.420 -9.594 3.823 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.053 -7.272 3.892 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.534 -7.287 3.316 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.474 -8.363 1.900 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.755 -7.136 2.031 1.00 0.00 H new