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= -0.0424 X(o=-0.042,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 17:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 297 N TYR A 21 -9.602 6.459 3.762 1.00 0.00 N ATOM 298 CA TYR A 21 -8.885 5.243 4.143 1.00 0.00 C ATOM 299 C TYR A 21 -9.737 4.387 5.081 1.00 0.00 C ATOM 300 O TYR A 21 -9.880 3.200 4.828 1.00 0.00 O ATOM 301 CB TYR A 21 -7.536 5.590 4.796 1.00 0.00 C ATOM 302 CG TYR A 21 -6.413 4.599 4.508 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.540 3.237 4.852 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.223 5.048 3.895 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.487 2.335 4.586 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.160 4.154 3.644 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.289 2.792 3.998 1.00 0.00 C ATOM 308 OH TYR A 21 -3.263 1.919 3.802 1.00 0.00 O ATOM 0 HA TYR A 21 -8.687 4.665 3.240 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.226 6.578 4.455 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.676 5.655 5.875 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.446 2.883 5.321 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.125 6.087 3.615 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.599 1.290 4.834 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.251 4.510 3.183 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.509 2.388 3.387 1.00 0.00 H new ATOM 318 N ALA A 22 -10.339 4.968 6.128 1.00 0.00 N ATOM 319 CA ALA A 22 -11.177 4.246 7.081 1.00 0.00 C ATOM 320 C ALA A 22 -12.424 3.626 6.429 1.00 0.00 C ATOM 321 O ALA A 22 -12.825 2.517 6.785 1.00 0.00 O ATOM 322 CB ALA A 22 -11.580 5.195 8.224 1.00 0.00 C ATOM 0 H ALA A 22 -10.254 5.963 6.335 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.591 3.415 7.473 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.206 4.660 8.938 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.684 5.559 8.728 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.135 6.040 7.817 1.00 0.00 H new ATOM 328 N SER A 23 -13.019 4.323 5.449 1.00 0.00 N ATOM 329 CA SER A 23 -14.145 3.804 4.679 1.00 0.00 C ATOM 330 C SER A 23 -13.704 2.695 3.725 1.00 0.00 C ATOM 331 O SER A 23 -14.258 1.597 3.763 1.00 0.00 O ATOM 332 CB SER A 23 -14.840 4.937 3.918 1.00 0.00 C ATOM 333 OG SER A 23 -16.205 4.617 3.755 1.00 0.00 O ATOM 0 H SER A 23 -12.729 5.261 5.173 1.00 0.00 H new ATOM 0 HA SER A 23 -14.859 3.369 5.378 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.737 5.875 4.464 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.369 5.081 2.946 1.00 0.00 H new ATOM 0 HG SER A 23 -16.655 5.340 3.270 1.00 0.00 H new ATOM 339 N LEU A 24 -12.667 2.941 2.910 1.00 0.00 N ATOM 340 CA LEU A 24 -12.113 1.961 1.976 1.00 0.00 C ATOM 341 C LEU A 24 -11.538 0.737 2.703 1.00 0.00 C ATOM 342 O LEU A 24 -11.677 -0.388 2.217 1.00 0.00 O ATOM 343 CB LEU A 24 -11.102 2.677 1.063 1.00 0.00 C ATOM 344 CG LEU A 24 -10.849 1.925 -0.266 1.00 0.00 C ATOM 345 CD1 LEU A 24 -10.644 2.903 -1.439 1.00 0.00 C ATOM 346 CD2 LEU A 24 -9.679 0.934 -0.164 1.00 0.00 C ATOM 0 H LEU A 24 -12.186 3.840 2.884 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.904 1.551 1.347 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.467 3.680 0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.158 2.791 1.595 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.747 1.341 -0.467 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.469 2.340 -2.356 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.534 3.521 -1.557 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.784 3.541 -1.235 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.543 0.432 -1.122 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.768 1.472 0.097 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.896 0.193 0.606 1.00 0.00 H new ATOM 358 N ARG A 25 -11.012 0.938 3.924 1.00 0.00 N ATOM 359 CA ARG A 25 -10.617 -0.101 4.880 1.00 0.00 C ATOM 360 C ARG A 25 -11.735 -1.092 5.129 1.00 0.00 C ATOM 361 O ARG A 25 -11.420 -2.238 5.386 1.00 0.00 O ATOM 362 CB ARG A 25 -10.017 0.505 6.161 1.00 0.00 C ATOM 363 CG ARG A 25 -9.745 -0.481 7.317 1.00 0.00 C ATOM 364 CD ARG A 25 -10.996 -0.777 8.166 1.00 0.00 C ATOM 365 NE ARG A 25 -10.929 -0.170 9.509 1.00 0.00 N ATOM 366 CZ ARG A 25 -11.914 -0.110 10.400 1.00 0.00 C ATOM 367 NH1 ARG A 25 -13.099 -0.610 10.134 1.00 0.00 N ATOM 368 NH2 ARG A 25 -11.725 0.448 11.574 1.00 0.00 N ATOM 0 H ARG A 25 -10.844 1.877 4.285 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.813 -0.684 4.431 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.079 0.996 5.901 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.693 1.280 6.523 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.362 -1.416 6.907 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.966 -0.072 7.960 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.879 -0.404 7.647 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.116 -1.856 8.265 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.038 0.245 9.781 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.275 -1.053 9.232 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.843 -0.555 10.829 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.814 0.842 11.811 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.489 0.488 12.249 1.00 0.00 H new ATOM 382 N HIS A 26 -13.012 -0.695 5.049 1.00 0.00 N ATOM 383 CA HIS A 26 -14.146 -1.593 5.253 1.00 0.00 C ATOM 384 C HIS A 26 -14.197 -2.668 4.164 1.00 0.00 C ATOM 385 O HIS A 26 -14.010 -3.850 4.450 1.00 0.00 O ATOM 386 CB HIS A 26 -15.444 -0.782 5.310 1.00 0.00 C ATOM 387 CG HIS A 26 -16.593 -1.562 5.887 1.00 0.00 C ATOM 388 ND1 HIS A 26 -17.064 -1.459 7.177 1.00 0.00 N ATOM 389 CD2 HIS A 26 -17.349 -2.503 5.243 1.00 0.00 C ATOM 390 CE1 HIS A 26 -18.074 -2.337 7.298 1.00 0.00 C ATOM 391 NE2 HIS A 26 -18.290 -2.988 6.148 1.00 0.00 N ATOM 0 H HIS A 26 -13.284 0.265 4.839 1.00 0.00 H new ATOM 0 HA HIS A 26 -14.024 -2.110 6.205 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -15.281 0.114 5.909 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.704 -0.450 4.305 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -17.236 -2.815 4.215 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -18.638 -2.497 8.205 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -19.001 -3.697 5.970 1.00 0.00 H new ATOM 398 N TYR A 27 -14.409 -2.264 2.903 1.00 0.00 N ATOM 399 CA TYR A 27 -14.418 -3.169 1.753 1.00 0.00 C ATOM 400 C TYR A 27 -13.130 -3.992 1.694 1.00 0.00 C ATOM 401 O TYR A 27 -13.186 -5.214 1.632 1.00 0.00 O ATOM 402 CB TYR A 27 -14.623 -2.370 0.465 1.00 0.00 C ATOM 403 CG TYR A 27 -14.824 -3.231 -0.780 1.00 0.00 C ATOM 404 CD1 TYR A 27 -16.079 -3.825 -1.031 1.00 0.00 C ATOM 405 CD2 TYR A 27 -13.760 -3.439 -1.671 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.269 -4.628 -2.171 1.00 0.00 C ATOM 407 CE2 TYR A 27 -13.942 -4.240 -2.820 1.00 0.00 C ATOM 408 CZ TYR A 27 -15.196 -4.839 -3.069 1.00 0.00 C ATOM 409 OH TYR A 27 -15.355 -5.619 -4.178 1.00 0.00 O ATOM 0 H TYR A 27 -14.580 -1.290 2.654 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.247 -3.868 1.863 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.490 -1.720 0.588 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.759 -1.723 0.310 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -16.897 -3.663 -0.345 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -12.799 -2.985 -1.478 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -17.231 -5.082 -2.360 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -13.123 -4.394 -3.507 1.00 0.00 H new ATOM 0 HH TYR A 27 -14.513 -5.650 -4.679 1.00 0.00 H new ATOM 419 N LEU A 28 -11.970 -3.340 1.824 1.00 0.00 N ATOM 420 CA LEU A 28 -10.687 -4.046 1.845 1.00 0.00 C ATOM 421 C LEU A 28 -10.614 -5.106 2.982 1.00 0.00 C ATOM 422 O LEU A 28 -9.977 -6.140 2.779 1.00 0.00 O ATOM 423 CB LEU A 28 -9.527 -3.024 1.711 1.00 0.00 C ATOM 424 CG LEU A 28 -8.523 -3.002 2.871 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.416 -4.043 2.659 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.882 -1.621 3.095 1.00 0.00 C ATOM 0 H LEU A 28 -11.894 -2.327 1.916 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.574 -4.685 0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.985 -3.236 0.789 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.956 -2.027 1.607 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.100 -3.246 3.763 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.718 -4.007 3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.858 -5.037 2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.884 -3.825 1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.183 -1.675 3.929 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.349 -1.317 2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.660 -0.891 3.320 1.00 0.00 H new ATOM 438 N ASN A 29 -11.344 -4.937 4.093 1.00 0.00 N ATOM 439 CA ASN A 29 -11.437 -5.885 5.209 1.00 0.00 C ATOM 440 C ASN A 29 -12.180 -7.168 4.794 1.00 0.00 C ATOM 441 O ASN A 29 -11.658 -8.281 4.936 1.00 0.00 O ATOM 442 CB ASN A 29 -12.135 -5.226 6.416 1.00 0.00 C ATOM 443 CG ASN A 29 -11.436 -5.488 7.737 1.00 0.00 C ATOM 444 OD1 ASN A 29 -10.326 -5.044 7.970 1.00 0.00 O ATOM 445 ND2 ASN A 29 -12.072 -6.193 8.646 1.00 0.00 N ATOM 0 H ASN A 29 -11.909 -4.101 4.244 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.423 -6.164 5.497 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.190 -4.150 6.251 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -13.160 -5.592 6.477 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.636 -6.370 9.551 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -13.001 -6.563 8.446 1.00 0.00 H new ATOM 452 N LEU A 30 -13.408 -7.004 4.275 1.00 0.00 N ATOM 453 CA LEU A 30 -14.224 -8.121 3.800 1.00 0.00 C ATOM 454 C LEU A 30 -13.706 -8.747 2.496 1.00 0.00 C ATOM 455 O LEU A 30 -14.122 -9.844 2.131 1.00 0.00 O ATOM 456 CB LEU A 30 -15.723 -7.773 3.763 1.00 0.00 C ATOM 457 CG LEU A 30 -16.118 -6.587 2.859 1.00 0.00 C ATOM 458 CD1 LEU A 30 -17.009 -7.009 1.694 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.831 -5.512 3.690 1.00 0.00 C ATOM 0 H LEU A 30 -13.857 -6.094 4.175 1.00 0.00 H new ATOM 0 HA LEU A 30 -14.117 -8.911 4.543 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.273 -8.655 3.433 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -16.051 -7.555 4.779 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.197 -6.186 2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -17.257 -6.136 1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.482 -7.738 1.078 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.926 -7.455 2.080 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.107 -4.677 3.045 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.729 -5.936 4.140 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -16.164 -5.158 4.476 1.00 0.00 H new ATOM 471 N VAL A 31 -12.749 -8.085 1.848 1.00 0.00 N ATOM 472 CA VAL A 31 -11.989 -8.583 0.706 1.00 0.00 C ATOM 473 C VAL A 31 -10.748 -9.359 1.150 1.00 0.00 C ATOM 474 O VAL A 31 -10.427 -10.387 0.551 1.00 0.00 O ATOM 475 CB VAL A 31 -11.677 -7.428 -0.258 1.00 0.00 C ATOM 476 CG1 VAL A 31 -10.726 -7.783 -1.404 1.00 0.00 C ATOM 477 CG2 VAL A 31 -12.971 -6.852 -0.856 1.00 0.00 C ATOM 0 H VAL A 31 -12.470 -7.142 2.119 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.596 -9.303 0.158 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.164 -6.691 0.360 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -10.567 -6.905 -2.030 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -9.772 -8.115 -0.995 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.162 -8.582 -2.004 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.726 -6.036 -1.535 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.498 -7.633 -1.403 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.607 -6.478 -0.054 1.00 0.00 H new ATOM 487 N THR A 32 -10.091 -8.949 2.239 1.00 0.00 N ATOM 488 CA THR A 32 -8.930 -9.647 2.795 1.00 0.00 C ATOM 489 C THR A 32 -9.263 -11.026 3.341 1.00 0.00 C ATOM 490 O THR A 32 -8.541 -11.979 3.043 1.00 0.00 O ATOM 491 CB THR A 32 -8.212 -8.816 3.864 1.00 0.00 C ATOM 492 OG1 THR A 32 -9.039 -8.167 4.805 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.306 -7.770 3.209 1.00 0.00 C ATOM 0 H THR A 32 -10.354 -8.115 2.764 1.00 0.00 H new ATOM 0 HA THR A 32 -8.253 -9.786 1.952 1.00 0.00 H new ATOM 0 HB THR A 32 -7.643 -9.555 4.428 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.932 -8.571 4.789 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.804 -7.189 3.982 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.561 -8.270 2.590 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.907 -7.106 2.588 1.00 0.00 H new