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= -0.15 X(o=-0.15,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0243 K(o=-0.024,f=-0.62) USER MOD Single : A 32 THR OG1 : rot 17:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 297 N TYR A 21 -9.578 6.563 3.625 1.00 0.00 N ATOM 298 CA TYR A 21 -8.827 5.333 3.829 1.00 0.00 C ATOM 299 C TYR A 21 -9.605 4.334 4.682 1.00 0.00 C ATOM 300 O TYR A 21 -9.743 3.193 4.276 1.00 0.00 O ATOM 301 CB TYR A 21 -7.444 5.646 4.428 1.00 0.00 C ATOM 302 CG TYR A 21 -6.321 4.756 3.915 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.064 4.698 2.536 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.515 4.015 4.808 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.022 3.892 2.044 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.477 3.214 4.326 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.223 3.143 2.934 1.00 0.00 C ATOM 308 OH TYR A 21 -3.244 2.338 2.445 1.00 0.00 O ATOM 0 HA TYR A 21 -8.674 4.860 2.859 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.195 6.685 4.213 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.501 5.550 5.512 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.668 5.274 1.851 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.703 4.068 5.870 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.833 3.846 0.982 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.868 2.648 5.015 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.785 1.893 3.188 1.00 0.00 H new ATOM 318 N ALA A 22 -10.167 4.753 5.816 1.00 0.00 N ATOM 319 CA ALA A 22 -11.016 3.940 6.691 1.00 0.00 C ATOM 320 C ALA A 22 -12.260 3.379 5.981 1.00 0.00 C ATOM 321 O ALA A 22 -12.621 2.223 6.213 1.00 0.00 O ATOM 322 CB ALA A 22 -11.428 4.778 7.918 1.00 0.00 C ATOM 0 H ALA A 22 -10.039 5.703 6.164 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.430 3.075 7.001 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.060 4.178 8.573 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.536 5.091 8.461 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.979 5.659 7.589 1.00 0.00 H new ATOM 328 N SER A 23 -12.888 4.170 5.098 1.00 0.00 N ATOM 329 CA SER A 23 -14.013 3.722 4.274 1.00 0.00 C ATOM 330 C SER A 23 -13.575 2.663 3.274 1.00 0.00 C ATOM 331 O SER A 23 -14.123 1.563 3.262 1.00 0.00 O ATOM 332 CB SER A 23 -14.639 4.914 3.540 1.00 0.00 C ATOM 333 OG SER A 23 -16.055 4.857 3.517 1.00 0.00 O ATOM 0 H SER A 23 -12.626 5.143 4.937 1.00 0.00 H new ATOM 0 HA SER A 23 -14.758 3.277 4.934 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.324 5.839 4.023 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.264 4.944 2.517 1.00 0.00 H new ATOM 0 HG SER A 23 -16.406 5.638 3.040 1.00 0.00 H new ATOM 339 N LEU A 24 -12.559 2.965 2.450 1.00 0.00 N ATOM 340 CA LEU A 24 -12.035 2.016 1.460 1.00 0.00 C ATOM 341 C LEU A 24 -11.457 0.756 2.136 1.00 0.00 C ATOM 342 O LEU A 24 -11.631 -0.354 1.637 1.00 0.00 O ATOM 343 CB LEU A 24 -11.002 2.723 0.561 1.00 0.00 C ATOM 344 CG LEU A 24 -11.057 2.221 -0.896 1.00 0.00 C ATOM 345 CD1 LEU A 24 -11.944 3.119 -1.776 1.00 0.00 C ATOM 346 CD2 LEU A 24 -9.662 2.155 -1.498 1.00 0.00 C ATOM 0 H LEU A 24 -12.082 3.867 2.452 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.855 1.673 0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.182 3.798 0.580 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.002 2.560 0.962 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.492 1.222 -0.870 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.957 2.732 -2.795 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.959 3.129 -1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.546 4.134 -1.779 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.726 1.798 -2.526 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.213 3.148 -1.486 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.046 1.471 -0.914 1.00 0.00 H new ATOM 358 N ARG A 25 -10.866 0.930 3.330 1.00 0.00 N ATOM 359 CA ARG A 25 -10.413 -0.127 4.231 1.00 0.00 C ATOM 360 C ARG A 25 -11.533 -1.082 4.588 1.00 0.00 C ATOM 361 O ARG A 25 -11.232 -2.255 4.744 1.00 0.00 O ATOM 362 CB ARG A 25 -9.707 0.455 5.473 1.00 0.00 C ATOM 363 CG ARG A 25 -9.362 -0.553 6.587 1.00 0.00 C ATOM 364 CD ARG A 25 -10.501 -0.733 7.612 1.00 0.00 C ATOM 365 NE ARG A 25 -10.456 0.278 8.685 1.00 0.00 N ATOM 366 CZ ARG A 25 -11.431 0.587 9.535 1.00 0.00 C ATOM 367 NH1 ARG A 25 -12.626 0.055 9.439 1.00 0.00 N ATOM 368 NH2 ARG A 25 -11.223 1.439 10.517 1.00 0.00 N ATOM 0 H ARG A 25 -10.685 1.861 3.706 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.669 -0.718 3.698 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.785 0.939 5.149 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.343 1.232 5.897 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.130 -1.518 6.137 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.463 -0.219 7.106 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.461 -0.672 7.099 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.437 -1.728 8.051 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.583 0.796 8.786 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.828 -0.616 8.697 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.354 0.312 10.106 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.306 1.870 10.632 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.979 1.668 11.162 1.00 0.00 H new ATOM 382 N HIS A 26 -12.782 -0.634 4.711 1.00 0.00 N ATOM 383 CA HIS A 26 -13.900 -1.500 5.069 1.00 0.00 C ATOM 384 C HIS A 26 -14.072 -2.621 4.046 1.00 0.00 C ATOM 385 O HIS A 26 -13.936 -3.793 4.388 1.00 0.00 O ATOM 386 CB HIS A 26 -15.182 -0.670 5.214 1.00 0.00 C ATOM 387 CG HIS A 26 -16.284 -1.427 5.912 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.644 -1.286 7.229 1.00 0.00 N ATOM 389 CD2 HIS A 26 -17.071 -2.403 5.362 1.00 0.00 C ATOM 390 CE1 HIS A 26 -17.629 -2.168 7.472 1.00 0.00 C ATOM 391 NE2 HIS A 26 -17.914 -2.876 6.369 1.00 0.00 N ATOM 0 H HIS A 26 -13.045 0.341 4.565 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.687 -1.969 6.030 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -14.961 0.240 5.772 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.526 -0.363 4.226 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -17.044 -2.744 4.338 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -18.123 -2.290 8.425 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.611 -3.616 6.283 1.00 0.00 H new ATOM 398 N TYR A 27 -14.321 -2.248 2.788 1.00 0.00 N ATOM 399 CA TYR A 27 -14.411 -3.187 1.676 1.00 0.00 C ATOM 400 C TYR A 27 -13.141 -4.033 1.571 1.00 0.00 C ATOM 401 O TYR A 27 -13.228 -5.256 1.559 1.00 0.00 O ATOM 402 CB TYR A 27 -14.675 -2.425 0.371 1.00 0.00 C ATOM 403 CG TYR A 27 -14.957 -3.324 -0.821 1.00 0.00 C ATOM 404 CD1 TYR A 27 -16.085 -4.169 -0.816 1.00 0.00 C ATOM 405 CD2 TYR A 27 -14.085 -3.327 -1.938 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.334 -5.027 -1.905 1.00 0.00 C ATOM 407 CE2 TYR A 27 -14.349 -4.168 -3.025 1.00 0.00 C ATOM 408 CZ TYR A 27 -15.466 -5.030 -3.007 1.00 0.00 C ATOM 409 OH TYR A 27 -15.695 -5.881 -4.048 1.00 0.00 O ATOM 0 H TYR A 27 -14.466 -1.276 2.514 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.244 -3.867 1.857 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.523 -1.756 0.518 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.811 -1.800 0.146 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -16.761 -4.159 0.026 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -13.219 -2.682 -1.950 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -17.193 -5.682 -1.892 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -13.693 -4.157 -3.883 1.00 0.00 H new ATOM 0 HH TYR A 27 -15.003 -5.756 -4.731 1.00 0.00 H new ATOM 419 N LEU A 28 -11.965 -3.399 1.597 1.00 0.00 N ATOM 420 CA LEU A 28 -10.697 -4.124 1.587 1.00 0.00 C ATOM 421 C LEU A 28 -10.590 -5.143 2.751 1.00 0.00 C ATOM 422 O LEU A 28 -10.006 -6.202 2.561 1.00 0.00 O ATOM 423 CB LEU A 28 -9.532 -3.125 1.354 1.00 0.00 C ATOM 424 CG LEU A 28 -8.435 -3.116 2.423 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.395 -4.206 2.153 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.710 -1.762 2.545 1.00 0.00 C ATOM 0 H LEU A 28 -11.868 -2.384 1.625 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.629 -4.801 0.735 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.073 -3.350 0.392 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.949 -2.121 1.281 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.949 -3.306 3.365 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.628 -4.177 2.927 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.881 -5.182 2.160 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.935 -4.037 1.180 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.946 -1.827 3.320 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.241 -1.513 1.593 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.429 -0.987 2.808 1.00 0.00 H new ATOM 438 N ASN A 29 -11.245 -4.912 3.894 1.00 0.00 N ATOM 439 CA ASN A 29 -11.263 -5.795 5.061 1.00 0.00 C ATOM 440 C ASN A 29 -12.019 -7.097 4.765 1.00 0.00 C ATOM 441 O ASN A 29 -11.437 -8.189 4.851 1.00 0.00 O ATOM 442 CB ASN A 29 -11.899 -5.063 6.260 1.00 0.00 C ATOM 443 CG ASN A 29 -11.222 -5.299 7.598 1.00 0.00 C ATOM 444 OD1 ASN A 29 -10.451 -6.222 7.790 1.00 0.00 O ATOM 445 ND2 ASN A 29 -11.507 -4.456 8.569 1.00 0.00 N ATOM 0 H ASN A 29 -11.800 -4.068 4.035 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.234 -6.059 5.306 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.896 -3.993 6.054 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.942 -5.370 6.340 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.081 -4.574 9.488 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.154 -3.685 8.402 1.00 0.00 H new ATOM 452 N LEU A 30 -13.296 -6.988 4.386 1.00 0.00 N ATOM 453 CA LEU A 30 -14.144 -8.131 4.037 1.00 0.00 C ATOM 454 C LEU A 30 -13.703 -8.824 2.754 1.00 0.00 C ATOM 455 O LEU A 30 -14.007 -9.999 2.544 1.00 0.00 O ATOM 456 CB LEU A 30 -15.642 -7.757 4.055 1.00 0.00 C ATOM 457 CG LEU A 30 -16.057 -6.612 3.107 1.00 0.00 C ATOM 458 CD1 LEU A 30 -17.002 -7.066 1.994 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.744 -5.490 3.883 1.00 0.00 C ATOM 0 H LEU A 30 -13.776 -6.091 4.312 1.00 0.00 H new ATOM 0 HA LEU A 30 -14.010 -8.879 4.818 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.222 -8.644 3.800 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.916 -7.479 5.073 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.132 -6.260 2.650 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -17.256 -6.215 1.362 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.513 -7.832 1.392 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.911 -7.476 2.433 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.028 -4.693 3.196 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.635 -5.880 4.374 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -16.060 -5.095 4.634 1.00 0.00 H new ATOM 471 N VAL A 31 -12.893 -8.139 1.943 1.00 0.00 N ATOM 472 CA VAL A 31 -12.172 -8.693 0.796 1.00 0.00 C ATOM 473 C VAL A 31 -10.951 -9.499 1.238 1.00 0.00 C ATOM 474 O VAL A 31 -10.726 -10.588 0.708 1.00 0.00 O ATOM 475 CB VAL A 31 -11.870 -7.574 -0.213 1.00 0.00 C ATOM 476 CG1 VAL A 31 -10.932 -7.982 -1.361 1.00 0.00 C ATOM 477 CG2 VAL A 31 -13.169 -7.038 -0.847 1.00 0.00 C ATOM 0 H VAL A 31 -12.715 -7.143 2.073 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.800 -9.417 0.276 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.363 -6.812 0.379 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -10.775 -7.130 -2.023 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -9.975 -8.304 -0.952 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.380 -8.801 -1.923 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.928 -6.247 -1.557 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.682 -7.848 -1.366 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.817 -6.640 -0.067 1.00 0.00 H new ATOM 487 N THR A 32 -10.186 -9.034 2.232 1.00 0.00 N ATOM 488 CA THR A 32 -8.995 -9.727 2.750 1.00 0.00 C ATOM 489 C THR A 32 -9.297 -10.979 3.563 1.00 0.00 C ATOM 490 O THR A 32 -8.593 -11.981 3.430 1.00 0.00 O ATOM 491 CB THR A 32 -8.117 -8.802 3.598 1.00 0.00 C ATOM 492 OG1 THR A 32 -8.810 -8.020 4.558 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.263 -7.901 2.707 1.00 0.00 C ATOM 0 H THR A 32 -10.378 -8.153 2.708 1.00 0.00 H new ATOM 0 HA THR A 32 -8.464 -10.036 1.850 1.00 0.00 H new ATOM 0 HB THR A 32 -7.485 -9.476 4.176 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.706 -8.391 4.697 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.647 -7.252 3.330 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.620 -8.516 2.077 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.912 -7.291 2.078 1.00 0.00 H new