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= -0.046 X(o=-0.046,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=-0.024) USER MOD Single : A 32 THR OG1 : rot -84:sc= 0.246 USER MOD ----------------------------------------------------------------- ATOM 297 N TYR A 21 -9.710 6.608 3.667 1.00 0.00 N ATOM 298 CA TYR A 21 -8.955 5.390 3.965 1.00 0.00 C ATOM 299 C TYR A 21 -9.677 4.479 4.961 1.00 0.00 C ATOM 300 O TYR A 21 -9.759 3.277 4.734 1.00 0.00 O ATOM 301 CB TYR A 21 -7.570 5.769 4.500 1.00 0.00 C ATOM 302 CG TYR A 21 -6.489 4.765 4.162 1.00 0.00 C ATOM 303 CD1 TYR A 21 -5.813 4.857 2.927 1.00 0.00 C ATOM 304 CD2 TYR A 21 -6.146 3.743 5.069 1.00 0.00 C ATOM 305 CE1 TYR A 21 -4.780 3.954 2.612 1.00 0.00 C ATOM 306 CE2 TYR A 21 -5.111 2.837 4.756 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.419 2.947 3.537 1.00 0.00 C ATOM 308 OH TYR A 21 -3.392 2.094 3.267 1.00 0.00 O ATOM 0 HA TYR A 21 -8.858 4.826 3.038 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.289 6.742 4.096 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.626 5.877 5.583 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.090 5.625 2.219 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.676 3.653 6.006 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.264 4.030 1.666 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.849 2.056 5.455 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.282 1.468 4.013 1.00 0.00 H new ATOM 318 N ALA A 22 -10.233 5.042 6.032 1.00 0.00 N ATOM 319 CA ALA A 22 -11.047 4.331 7.020 1.00 0.00 C ATOM 320 C ALA A 22 -12.328 3.723 6.421 1.00 0.00 C ATOM 321 O ALA A 22 -12.801 2.705 6.916 1.00 0.00 O ATOM 322 CB ALA A 22 -11.408 5.266 8.195 1.00 0.00 C ATOM 0 H ALA A 22 -10.127 6.034 6.244 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.439 3.501 7.381 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.013 4.722 8.920 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.494 5.617 8.675 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.972 6.120 7.820 1.00 0.00 H new ATOM 328 N SER A 23 -12.860 4.327 5.348 1.00 0.00 N ATOM 329 CA SER A 23 -13.968 3.779 4.572 1.00 0.00 C ATOM 330 C SER A 23 -13.491 2.671 3.635 1.00 0.00 C ATOM 331 O SER A 23 -14.064 1.586 3.617 1.00 0.00 O ATOM 332 CB SER A 23 -14.679 4.902 3.800 1.00 0.00 C ATOM 333 OG SER A 23 -16.049 4.945 4.160 1.00 0.00 O ATOM 0 H SER A 23 -12.523 5.223 4.995 1.00 0.00 H new ATOM 0 HA SER A 23 -14.685 3.331 5.260 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.207 5.860 4.018 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.581 4.735 2.727 1.00 0.00 H new ATOM 0 HG SER A 23 -16.495 5.664 3.665 1.00 0.00 H new ATOM 339 N LEU A 24 -12.397 2.897 2.897 1.00 0.00 N ATOM 340 CA LEU A 24 -11.806 1.900 1.996 1.00 0.00 C ATOM 341 C LEU A 24 -11.279 0.670 2.745 1.00 0.00 C ATOM 342 O LEU A 24 -11.405 -0.454 2.252 1.00 0.00 O ATOM 343 CB LEU A 24 -10.727 2.577 1.151 1.00 0.00 C ATOM 344 CG LEU A 24 -10.916 2.422 -0.368 1.00 0.00 C ATOM 345 CD1 LEU A 24 -10.659 0.986 -0.848 1.00 0.00 C ATOM 346 CD2 LEU A 24 -12.294 2.916 -0.832 1.00 0.00 C ATOM 0 H LEU A 24 -11.893 3.784 2.909 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.583 1.516 1.336 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.705 3.639 1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.756 2.166 1.427 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.162 3.059 -0.831 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.806 0.931 -1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -9.636 0.699 -0.606 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.353 0.307 -0.352 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.382 2.787 -1.911 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.074 2.341 -0.333 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.405 3.971 -0.582 1.00 0.00 H new ATOM 358 N ARG A 25 -10.798 0.873 3.982 1.00 0.00 N ATOM 359 CA ARG A 25 -10.453 -0.173 4.939 1.00 0.00 C ATOM 360 C ARG A 25 -11.594 -1.150 5.162 1.00 0.00 C ATOM 361 O ARG A 25 -11.300 -2.300 5.441 1.00 0.00 O ATOM 362 CB ARG A 25 -9.893 0.429 6.238 1.00 0.00 C ATOM 363 CG ARG A 25 -9.633 -0.641 7.315 1.00 0.00 C ATOM 364 CD ARG A 25 -8.784 -0.146 8.498 1.00 0.00 C ATOM 365 NE ARG A 25 -7.581 -0.979 8.683 1.00 0.00 N ATOM 366 CZ ARG A 25 -7.531 -2.221 9.154 1.00 0.00 C ATOM 367 NH1 ARG A 25 -8.600 -2.849 9.572 1.00 0.00 N ATOM 368 NH2 ARG A 25 -6.387 -2.867 9.192 1.00 0.00 N ATOM 0 H ARG A 25 -10.635 1.810 4.351 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.651 -0.771 4.507 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.964 0.955 6.020 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.595 1.168 6.625 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.590 -1.001 7.693 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.133 -1.492 6.853 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.489 0.889 8.328 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.383 -0.161 9.409 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.691 -0.556 8.421 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.508 -2.385 9.542 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.525 -3.802 9.927 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.535 -2.415 8.860 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.351 -3.820 9.554 1.00 0.00 H new ATOM 382 N HIS A 26 -12.861 -0.742 5.007 1.00 0.00 N ATOM 383 CA HIS A 26 -14.026 -1.607 5.190 1.00 0.00 C ATOM 384 C HIS A 26 -14.098 -2.681 4.097 1.00 0.00 C ATOM 385 O HIS A 26 -13.994 -3.870 4.396 1.00 0.00 O ATOM 386 CB HIS A 26 -15.296 -0.755 5.225 1.00 0.00 C ATOM 387 CG HIS A 26 -16.480 -1.498 5.786 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.966 -1.401 7.068 1.00 0.00 N ATOM 389 CD2 HIS A 26 -17.259 -2.403 5.118 1.00 0.00 C ATOM 390 CE1 HIS A 26 -18.014 -2.239 7.167 1.00 0.00 C ATOM 391 NE2 HIS A 26 -18.222 -2.877 6.002 1.00 0.00 N ATOM 0 H HIS A 26 -13.105 0.214 4.747 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.932 -2.131 6.141 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -15.114 0.136 5.825 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.530 -0.417 4.215 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -17.146 -2.698 4.085 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -18.606 -2.380 8.059 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.943 -3.571 5.806 1.00 0.00 H new ATOM 398 N TYR A 27 -14.255 -2.266 2.834 1.00 0.00 N ATOM 399 CA TYR A 27 -14.274 -3.175 1.688 1.00 0.00 C ATOM 400 C TYR A 27 -13.020 -4.047 1.668 1.00 0.00 C ATOM 401 O TYR A 27 -13.118 -5.268 1.603 1.00 0.00 O ATOM 402 CB TYR A 27 -14.408 -2.378 0.385 1.00 0.00 C ATOM 403 CG TYR A 27 -14.622 -3.236 -0.846 1.00 0.00 C ATOM 404 CD1 TYR A 27 -15.871 -3.844 -1.085 1.00 0.00 C ATOM 405 CD2 TYR A 27 -13.573 -3.423 -1.757 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.061 -4.635 -2.240 1.00 0.00 C ATOM 407 CE2 TYR A 27 -13.762 -4.212 -2.911 1.00 0.00 C ATOM 408 CZ TYR A 27 -15.011 -4.822 -3.150 1.00 0.00 C ATOM 409 OH TYR A 27 -15.209 -5.588 -4.257 1.00 0.00 O ATOM 0 H TYR A 27 -14.373 -1.285 2.580 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.137 -3.834 1.780 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.243 -1.684 0.481 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.509 -1.778 0.245 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -16.682 -3.705 -0.386 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -12.614 -2.960 -1.574 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -17.020 -5.098 -2.423 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.951 -4.349 -3.611 1.00 0.00 H new ATOM 0 HH TYR A 27 -14.385 -5.617 -4.786 1.00 0.00 H new ATOM 419 N LEU A 28 -11.835 -3.443 1.823 1.00 0.00 N ATOM 420 CA LEU A 28 -10.591 -4.195 1.895 1.00 0.00 C ATOM 421 C LEU A 28 -10.571 -5.238 3.047 1.00 0.00 C ATOM 422 O LEU A 28 -9.893 -6.254 2.924 1.00 0.00 O ATOM 423 CB LEU A 28 -9.393 -3.214 1.763 1.00 0.00 C ATOM 424 CG LEU A 28 -8.414 -3.209 2.943 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.326 -4.271 2.753 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.738 -1.847 3.173 1.00 0.00 C ATOM 0 H LEU A 28 -11.719 -2.433 1.900 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.491 -4.866 1.042 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.841 -3.461 0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.784 -2.205 1.633 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.018 -3.433 3.822 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.643 -4.249 3.602 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.787 -5.256 2.684 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.772 -4.065 1.837 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.059 -1.917 4.023 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.177 -1.564 2.282 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.498 -1.093 3.377 1.00 0.00 H new ATOM 438 N ASN A 29 -11.364 -5.064 4.105 1.00 0.00 N ATOM 439 CA ASN A 29 -11.525 -6.001 5.224 1.00 0.00 C ATOM 440 C ASN A 29 -12.361 -7.229 4.834 1.00 0.00 C ATOM 441 O ASN A 29 -11.963 -8.372 5.061 1.00 0.00 O ATOM 442 CB ASN A 29 -12.186 -5.287 6.413 1.00 0.00 C ATOM 443 CG ASN A 29 -11.546 -5.584 7.756 1.00 0.00 C ATOM 444 OD1 ASN A 29 -10.350 -5.402 7.963 1.00 0.00 O ATOM 445 ND2 ASN A 29 -12.334 -5.998 8.718 1.00 0.00 N ATOM 0 H ASN A 29 -11.939 -4.228 4.213 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.531 -6.350 5.502 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.154 -4.211 6.239 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -13.237 -5.572 6.454 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.955 -6.172 9.649 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -13.327 -6.146 8.536 1.00 0.00 H new ATOM 452 N LEU A 30 -13.542 -7.004 4.247 1.00 0.00 N ATOM 453 CA LEU A 30 -14.393 -8.098 3.779 1.00 0.00 C ATOM 454 C LEU A 30 -13.873 -8.759 2.489 1.00 0.00 C ATOM 455 O LEU A 30 -14.363 -9.814 2.096 1.00 0.00 O ATOM 456 CB LEU A 30 -15.869 -7.682 3.721 1.00 0.00 C ATOM 457 CG LEU A 30 -16.170 -6.524 2.753 1.00 0.00 C ATOM 458 CD1 LEU A 30 -16.949 -6.989 1.524 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.936 -5.421 3.480 1.00 0.00 C ATOM 0 H LEU A 30 -13.928 -6.074 4.086 1.00 0.00 H new ATOM 0 HA LEU A 30 -14.336 -8.890 4.525 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.465 -8.546 3.429 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -16.192 -7.395 4.722 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.215 -6.133 2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -17.138 -6.138 0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.367 -7.738 0.986 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.898 -7.424 1.838 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.145 -4.606 2.787 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.875 -5.821 3.863 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -16.336 -5.047 4.310 1.00 0.00 H new ATOM 471 N VAL A 31 -12.841 -8.170 1.872 1.00 0.00 N ATOM 472 CA VAL A 31 -12.093 -8.709 0.754 1.00 0.00 C ATOM 473 C VAL A 31 -10.909 -9.568 1.220 1.00 0.00 C ATOM 474 O VAL A 31 -10.669 -10.629 0.657 1.00 0.00 O ATOM 475 CB VAL A 31 -11.685 -7.558 -0.184 1.00 0.00 C ATOM 476 CG1 VAL A 31 -10.704 -7.928 -1.293 1.00 0.00 C ATOM 477 CG2 VAL A 31 -12.921 -6.928 -0.854 1.00 0.00 C ATOM 0 H VAL A 31 -12.495 -7.256 2.163 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.726 -9.391 0.187 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.175 -6.860 0.480 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -10.484 -7.046 -1.894 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -9.781 -8.305 -0.852 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.145 -8.698 -1.927 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.605 -6.118 -1.511 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.444 -7.685 -1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.589 -6.534 -0.088 1.00 0.00 H new ATOM 487 N THR A 32 -10.205 -9.172 2.288 1.00 0.00 N ATOM 488 CA THR A 32 -9.051 -9.897 2.837 1.00 0.00 C ATOM 489 C THR A 32 -9.414 -11.213 3.505 1.00 0.00 C ATOM 490 O THR A 32 -8.673 -12.184 3.342 1.00 0.00 O ATOM 491 CB THR A 32 -8.277 -9.050 3.847 1.00 0.00 C ATOM 492 OG1 THR A 32 -9.147 -8.431 4.748 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.379 -8.006 3.173 1.00 0.00 C ATOM 0 H THR A 32 -10.426 -8.321 2.806 1.00 0.00 H new ATOM 0 HA THR A 32 -8.431 -10.114 1.967 1.00 0.00 H new ATOM 0 HB THR A 32 -7.626 -9.733 4.393 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.486 -7.599 4.356 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.852 -7.432 3.936 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.654 -8.509 2.532 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.991 -7.334 2.571 1.00 0.00 H new