USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.112 K(o=-0.11,f=-1.4!) USER MOD Single : A 28 ASN : amide:sc= 0.074 X(o=0.074,f=-0.0024) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.507 -2.753 -3.095 1.00 0.00 N ATOM 290 CA LEU A 20 -4.209 -1.801 -4.159 1.00 0.00 C ATOM 291 C LEU A 20 -3.116 -0.828 -3.723 1.00 0.00 C ATOM 292 O LEU A 20 -2.345 -0.336 -4.546 1.00 0.00 O ATOM 293 CB LEU A 20 -5.473 -1.031 -4.549 1.00 0.00 C ATOM 294 CG LEU A 20 -6.069 -1.411 -5.906 1.00 0.00 C ATOM 295 CD1 LEU A 20 -5.146 -0.975 -7.034 1.00 0.00 C ATOM 296 CD2 LEU A 20 -6.324 -2.910 -5.972 1.00 0.00 C ATOM 0 HA LEU A 20 -3.851 -2.357 -5.026 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.229 -1.190 -3.780 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.244 0.035 -4.555 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.021 -0.894 -6.023 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.585 -1.253 -7.992 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.011 0.106 -6.997 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.179 -1.465 -6.923 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.748 -3.165 -6.943 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.384 -3.445 -5.835 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.022 -3.195 -5.185 1.00 0.00 H new ATOM 308 N ARG A 21 -3.060 -0.554 -2.424 1.00 0.00 N ATOM 309 CA ARG A 21 -2.068 0.355 -1.880 1.00 0.00 C ATOM 310 C ARG A 21 -0.903 -0.409 -1.266 1.00 0.00 C ATOM 311 O ARG A 21 0.224 0.081 -1.235 1.00 0.00 O ATOM 312 CB ARG A 21 -2.703 1.279 -0.838 1.00 0.00 C ATOM 313 CG ARG A 21 -3.665 2.295 -1.431 1.00 0.00 C ATOM 314 CD ARG A 21 -3.571 3.635 -0.720 1.00 0.00 C ATOM 315 NE ARG A 21 -2.607 4.528 -1.359 1.00 0.00 N ATOM 316 CZ ARG A 21 -2.838 5.173 -2.500 1.00 0.00 C ATOM 317 NH1 ARG A 21 -3.998 5.027 -3.130 1.00 0.00 N ATOM 318 NH2 ARG A 21 -1.908 5.966 -3.014 1.00 0.00 N ATOM 0 H ARG A 21 -3.693 -0.951 -1.730 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.683 0.961 -2.700 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.234 0.674 -0.104 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.913 1.808 -0.304 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.447 2.428 -2.491 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.685 1.916 -1.361 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.552 4.109 -0.709 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.283 3.475 0.319 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.704 4.665 -0.904 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.717 4.418 -2.740 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.170 5.524 -4.004 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.015 6.082 -2.535 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.086 6.460 -3.889 1.00 0.00 H new ATOM 332 N ASP A 22 -1.181 -1.614 -0.786 1.00 0.00 N ATOM 333 CA ASP A 22 -0.150 -2.443 -0.184 1.00 0.00 C ATOM 334 C ASP A 22 0.751 -3.025 -1.257 1.00 0.00 C ATOM 335 O ASP A 22 1.950 -3.206 -1.048 1.00 0.00 O ATOM 336 CB ASP A 22 -0.773 -3.559 0.659 1.00 0.00 C ATOM 337 CG ASP A 22 -0.683 -3.276 2.147 1.00 0.00 C ATOM 338 OD1 ASP A 22 -0.674 -2.087 2.525 1.00 0.00 O ATOM 339 OD2 ASP A 22 -0.624 -4.246 2.932 1.00 0.00 O ATOM 0 H ASP A 22 -2.109 -2.036 -0.802 1.00 0.00 H new ATOM 0 HA ASP A 22 0.453 -1.818 0.475 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.819 -3.683 0.378 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.270 -4.501 0.440 1.00 0.00 H new ATOM 344 N TYR A 23 0.170 -3.292 -2.415 1.00 0.00 N ATOM 345 CA TYR A 23 0.929 -3.823 -3.534 1.00 0.00 C ATOM 346 C TYR A 23 1.979 -2.809 -3.954 1.00 0.00 C ATOM 347 O TYR A 23 3.070 -3.168 -4.400 1.00 0.00 O ATOM 348 CB TYR A 23 0.006 -4.158 -4.709 1.00 0.00 C ATOM 349 CG TYR A 23 0.713 -4.825 -5.867 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.673 -5.805 -5.649 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.421 -4.471 -7.178 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.322 -6.415 -6.705 1.00 0.00 C ATOM 353 CE2 TYR A 23 1.066 -5.078 -8.240 1.00 0.00 C ATOM 354 CZ TYR A 23 2.016 -6.049 -7.999 1.00 0.00 C ATOM 355 OH TYR A 23 2.660 -6.653 -9.052 1.00 0.00 O ATOM 0 H TYR A 23 -0.822 -3.150 -2.604 1.00 0.00 H new ATOM 0 HA TYR A 23 1.420 -4.745 -3.224 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.792 -4.811 -4.357 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.465 -3.241 -5.062 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.916 -6.095 -4.637 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.321 -3.710 -7.371 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.066 -7.175 -6.518 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.827 -4.793 -9.254 1.00 0.00 H new ATOM 0 HH TYR A 23 2.327 -6.281 -9.896 1.00 0.00 H new ATOM 365 N LEU A 24 1.643 -1.538 -3.779 1.00 0.00 N ATOM 366 CA LEU A 24 2.549 -0.455 -4.104 1.00 0.00 C ATOM 367 C LEU A 24 3.535 -0.240 -2.963 1.00 0.00 C ATOM 368 O LEU A 24 4.662 0.207 -3.174 1.00 0.00 O ATOM 369 CB LEU A 24 1.768 0.833 -4.385 1.00 0.00 C ATOM 370 CG LEU A 24 1.715 1.252 -5.855 1.00 0.00 C ATOM 371 CD1 LEU A 24 3.105 1.614 -6.356 1.00 0.00 C ATOM 372 CD2 LEU A 24 1.116 0.141 -6.703 1.00 0.00 C ATOM 0 H LEU A 24 0.742 -1.235 -3.411 1.00 0.00 H new ATOM 0 HA LEU A 24 3.104 -0.722 -5.003 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.748 0.707 -4.022 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.214 1.643 -3.808 1.00 0.00 H new ATOM 0 HG LEU A 24 1.078 2.133 -5.940 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.049 1.910 -7.404 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.500 2.441 -5.766 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.763 0.751 -6.258 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.086 0.456 -7.746 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.728 -0.756 -6.612 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.104 -0.074 -6.359 1.00 0.00 H new ATOM 384 N ARG A 25 3.097 -0.572 -1.750 1.00 0.00 N ATOM 385 CA ARG A 25 3.932 -0.430 -0.569 1.00 0.00 C ATOM 386 C ARG A 25 4.905 -1.596 -0.452 1.00 0.00 C ATOM 387 O ARG A 25 5.990 -1.462 0.115 1.00 0.00 O ATOM 388 CB ARG A 25 3.063 -0.341 0.687 1.00 0.00 C ATOM 389 CG ARG A 25 3.444 0.805 1.611 1.00 0.00 C ATOM 390 CD ARG A 25 4.286 0.323 2.779 1.00 0.00 C ATOM 391 NE ARG A 25 5.265 1.325 3.197 1.00 0.00 N ATOM 392 CZ ARG A 25 4.946 2.459 3.816 1.00 0.00 C ATOM 393 NH1 ARG A 25 3.677 2.738 4.091 1.00 0.00 N ATOM 394 NH2 ARG A 25 5.897 3.316 4.162 1.00 0.00 N ATOM 0 H ARG A 25 2.165 -0.942 -1.564 1.00 0.00 H new ATOM 0 HA ARG A 25 4.508 0.490 -0.666 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.021 -0.226 0.390 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.136 -1.279 1.237 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.997 1.558 1.049 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.541 1.286 1.986 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.635 0.079 3.619 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.803 -0.595 2.499 1.00 0.00 H new ATOM 0 HE ARG A 25 6.250 1.144 3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.942 2.082 3.828 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.438 3.608 4.566 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.873 3.106 3.954 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.652 4.185 4.636 1.00 0.00 H new ATOM 408 N GLN A 26 4.506 -2.742 -0.991 1.00 0.00 N ATOM 409 CA GLN A 26 5.334 -3.934 -0.952 1.00 0.00 C ATOM 410 C GLN A 26 6.167 -4.069 -2.222 1.00 0.00 C ATOM 411 O GLN A 26 7.170 -4.783 -2.241 1.00 0.00 O ATOM 412 CB GLN A 26 4.464 -5.179 -0.759 1.00 0.00 C ATOM 413 CG GLN A 26 3.914 -5.327 0.651 1.00 0.00 C ATOM 414 CD GLN A 26 4.856 -6.079 1.569 1.00 0.00 C ATOM 415 OE1 GLN A 26 5.592 -6.965 1.133 1.00 0.00 O ATOM 416 NE2 GLN A 26 4.839 -5.727 2.850 1.00 0.00 N ATOM 0 H GLN A 26 3.610 -2.868 -1.461 1.00 0.00 H new ATOM 0 HA GLN A 26 6.016 -3.841 -0.107 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.632 -5.143 -1.462 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.051 -6.064 -1.005 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.720 -4.338 1.067 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.958 -5.849 0.611 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.213 -4.987 3.167 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.452 -6.197 3.516 1.00 0.00 H new ATOM 425 N ILE A 27 5.752 -3.378 -3.280 1.00 0.00 N ATOM 426 CA ILE A 27 6.468 -3.423 -4.550 1.00 0.00 C ATOM 427 C ILE A 27 7.957 -3.162 -4.340 1.00 0.00 C ATOM 428 O ILE A 27 8.808 -3.847 -4.908 1.00 0.00 O ATOM 429 CB ILE A 27 5.880 -2.404 -5.561 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.816 -3.024 -6.959 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.679 -1.105 -5.589 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.493 -3.691 -7.266 1.00 0.00 C ATOM 0 H ILE A 27 4.925 -2.781 -3.283 1.00 0.00 H new ATOM 0 HA ILE A 27 6.345 -4.423 -4.965 1.00 0.00 H new ATOM 0 HB ILE A 27 4.870 -2.157 -5.233 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.002 -2.247 -7.701 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.615 -3.758 -7.059 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.234 -0.419 -6.310 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.667 -0.649 -4.599 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.708 -1.317 -5.878 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.521 -4.108 -8.273 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.313 -4.490 -6.547 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.691 -2.956 -7.199 1.00 0.00 H new ATOM 444 N ASN A 28 8.257 -2.166 -3.517 1.00 0.00 N ATOM 445 CA ASN A 28 9.633 -1.806 -3.220 1.00 0.00 C ATOM 446 C ASN A 28 10.224 -2.728 -2.160 1.00 0.00 C ATOM 447 O ASN A 28 11.435 -2.948 -2.124 1.00 0.00 O ATOM 448 CB ASN A 28 9.718 -0.348 -2.762 1.00 0.00 C ATOM 449 CG ASN A 28 10.875 0.392 -3.403 1.00 0.00 C ATOM 450 OD1 ASN A 28 10.736 1.541 -3.824 1.00 0.00 O ATOM 451 ND2 ASN A 28 12.027 -0.265 -3.481 1.00 0.00 N ATOM 0 H ASN A 28 7.561 -1.592 -3.042 1.00 0.00 H new ATOM 0 HA ASN A 28 10.216 -1.921 -4.134 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.785 0.161 -3.005 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.826 -0.316 -1.678 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.841 0.182 -3.903 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.097 -1.216 -3.119 1.00 0.00 H new ATOM 458 N GLU A 29 9.367 -3.284 -1.304 1.00 0.00 N ATOM 459 CA GLU A 29 9.824 -4.191 -0.266 1.00 0.00 C ATOM 460 C GLU A 29 9.794 -5.632 -0.759 1.00 0.00 C ATOM 461 O GLU A 29 9.680 -6.575 0.023 1.00 0.00 O ATOM 462 CB GLU A 29 8.982 -4.039 1.003 1.00 0.00 C ATOM 463 CG GLU A 29 9.720 -3.353 2.141 1.00 0.00 C ATOM 464 CD GLU A 29 9.918 -1.869 1.897 1.00 0.00 C ATOM 465 OE1 GLU A 29 8.939 -1.195 1.514 1.00 0.00 O ATOM 466 OE2 GLU A 29 11.052 -1.384 2.088 1.00 0.00 O ATOM 0 H GLU A 29 8.360 -3.120 -1.313 1.00 0.00 H new ATOM 0 HA GLU A 29 10.854 -3.932 -0.022 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.083 -3.469 0.767 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.656 -5.025 1.334 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.163 -3.494 3.067 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.692 -3.828 2.278 1.00 0.00 H new ATOM 473 N TYR A 30 9.917 -5.776 -2.066 1.00 0.00 N ATOM 474 CA TYR A 30 9.929 -7.074 -2.709 1.00 0.00 C ATOM 475 C TYR A 30 11.165 -7.208 -3.587 1.00 0.00 C ATOM 476 O TYR A 30 11.720 -8.294 -3.739 1.00 0.00 O ATOM 477 CB TYR A 30 8.662 -7.275 -3.541 1.00 0.00 C ATOM 478 CG TYR A 30 8.234 -8.719 -3.654 1.00 0.00 C ATOM 479 CD1 TYR A 30 7.530 -9.337 -2.628 1.00 0.00 C ATOM 480 CD2 TYR A 30 8.535 -9.466 -4.786 1.00 0.00 C ATOM 481 CE1 TYR A 30 7.139 -10.658 -2.726 1.00 0.00 C ATOM 482 CE2 TYR A 30 8.146 -10.789 -4.892 1.00 0.00 C ATOM 483 CZ TYR A 30 7.448 -11.379 -3.859 1.00 0.00 C ATOM 484 OH TYR A 30 7.060 -12.695 -3.962 1.00 0.00 O ATOM 0 H TYR A 30 10.012 -4.992 -2.712 1.00 0.00 H new ATOM 0 HA TYR A 30 9.957 -7.844 -1.938 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.851 -6.698 -3.097 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.827 -6.875 -4.541 1.00 0.00 H new ATOM 0 HD1 TYR A 30 7.284 -8.775 -1.739 1.00 0.00 H new ATOM 0 HD2 TYR A 30 9.081 -9.006 -5.596 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.594 -11.124 -1.918 1.00 0.00 H new ATOM 0 HE2 TYR A 30 8.387 -11.357 -5.778 1.00 0.00 H new ATOM 0 HH TYR A 30 7.356 -13.057 -4.823 1.00 0.00 H new ATOM 494 N PHE A 31 11.595 -6.085 -4.151 1.00 0.00 N ATOM 495 CA PHE A 31 12.769 -6.057 -4.999 1.00 0.00 C ATOM 496 C PHE A 31 13.988 -5.555 -4.224 1.00 0.00 C ATOM 497 O PHE A 31 15.120 -5.697 -4.682 1.00 0.00 O ATOM 498 CB PHE A 31 12.525 -5.166 -6.219 1.00 0.00 C ATOM 499 CG PHE A 31 11.984 -5.907 -7.409 1.00 0.00 C ATOM 500 CD1 PHE A 31 12.733 -6.897 -8.023 1.00 0.00 C ATOM 501 CD2 PHE A 31 10.728 -5.613 -7.912 1.00 0.00 C ATOM 502 CE1 PHE A 31 12.239 -7.580 -9.119 1.00 0.00 C ATOM 503 CE2 PHE A 31 10.228 -6.290 -9.006 1.00 0.00 C ATOM 504 CZ PHE A 31 10.983 -7.275 -9.611 1.00 0.00 C ATOM 0 H PHE A 31 11.141 -5.179 -4.032 1.00 0.00 H new ATOM 0 HA PHE A 31 12.966 -7.075 -5.336 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.827 -4.375 -5.946 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.461 -4.682 -6.498 1.00 0.00 H new ATOM 0 HD1 PHE A 31 13.714 -7.138 -7.641 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.132 -4.844 -7.442 1.00 0.00 H new ATOM 0 HE1 PHE A 31 12.833 -8.350 -9.590 1.00 0.00 H new ATOM 0 HE2 PHE A 31 9.247 -6.049 -9.388 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.593 -7.806 -10.467 1.00 0.00 H new