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= -0.345 K(o=-0.35,f=-1.1) USER MOD Single : A 28 ASN : amide:sc= -0.024 X(o=-0.024,f=-0.26) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.489 -3.149 -3.167 1.00 0.00 N ATOM 290 CA LEU A 20 -3.858 -2.636 -4.375 1.00 0.00 C ATOM 291 C LEU A 20 -2.856 -1.546 -4.009 1.00 0.00 C ATOM 292 O LEU A 20 -1.861 -1.339 -4.701 1.00 0.00 O ATOM 293 CB LEU A 20 -4.910 -2.089 -5.341 1.00 0.00 C ATOM 294 CG LEU A 20 -4.698 -2.465 -6.810 1.00 0.00 C ATOM 295 CD1 LEU A 20 -5.749 -3.467 -7.266 1.00 0.00 C ATOM 296 CD2 LEU A 20 -4.725 -1.224 -7.691 1.00 0.00 C ATOM 0 HA LEU A 20 -3.332 -3.452 -4.871 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.890 -2.448 -5.028 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.927 -1.002 -5.259 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.717 -2.931 -6.904 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.580 -3.721 -8.313 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.680 -4.369 -6.658 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.741 -3.030 -7.154 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.573 -1.513 -8.731 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.690 -0.727 -7.590 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.932 -0.542 -7.384 1.00 0.00 H new ATOM 308 N ARG A 21 -3.127 -0.865 -2.897 1.00 0.00 N ATOM 309 CA ARG A 21 -2.258 0.185 -2.411 1.00 0.00 C ATOM 310 C ARG A 21 -1.125 -0.410 -1.593 1.00 0.00 C ATOM 311 O ARG A 21 0.007 0.070 -1.635 1.00 0.00 O ATOM 312 CB ARG A 21 -3.046 1.191 -1.570 1.00 0.00 C ATOM 313 CG ARG A 21 -2.511 2.610 -1.653 1.00 0.00 C ATOM 314 CD ARG A 21 -3.498 3.615 -1.081 1.00 0.00 C ATOM 315 NE ARG A 21 -2.852 4.565 -0.179 1.00 0.00 N ATOM 316 CZ ARG A 21 -3.504 5.286 0.731 1.00 0.00 C ATOM 317 NH1 ARG A 21 -4.819 5.169 0.865 1.00 0.00 N ATOM 318 NH2 ARG A 21 -2.838 6.129 1.510 1.00 0.00 N ATOM 0 H ARG A 21 -3.950 -1.030 -2.317 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.837 0.709 -3.269 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.087 1.185 -1.894 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.034 0.868 -0.529 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.568 2.676 -1.110 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.299 2.859 -2.693 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.976 4.157 -1.896 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.286 3.085 -0.545 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.841 4.683 -0.250 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.337 4.524 0.269 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.312 5.724 1.564 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.827 6.224 1.411 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.337 6.682 2.207 1.00 0.00 H new ATOM 332 N ASP A 22 -1.438 -1.470 -0.858 1.00 0.00 N ATOM 333 CA ASP A 22 -0.439 -2.141 -0.042 1.00 0.00 C ATOM 334 C ASP A 22 0.593 -2.814 -0.929 1.00 0.00 C ATOM 335 O ASP A 22 1.766 -2.917 -0.568 1.00 0.00 O ATOM 336 CB ASP A 22 -1.096 -3.165 0.887 1.00 0.00 C ATOM 337 CG ASP A 22 -0.546 -3.100 2.299 1.00 0.00 C ATOM 338 OD1 ASP A 22 0.683 -2.952 2.450 1.00 0.00 O ATOM 339 OD2 ASP A 22 -1.348 -3.197 3.253 1.00 0.00 O ATOM 0 H ASP A 22 -2.371 -1.880 -0.811 1.00 0.00 H new ATOM 0 HA ASP A 22 0.061 -1.395 0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.172 -2.992 0.911 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.943 -4.167 0.486 1.00 0.00 H new ATOM 344 N TYR A 23 0.155 -3.244 -2.103 1.00 0.00 N ATOM 345 CA TYR A 23 1.051 -3.876 -3.057 1.00 0.00 C ATOM 346 C TYR A 23 2.156 -2.901 -3.431 1.00 0.00 C ATOM 347 O TYR A 23 3.286 -3.294 -3.715 1.00 0.00 O ATOM 348 CB TYR A 23 0.287 -4.323 -4.304 1.00 0.00 C ATOM 349 CG TYR A 23 1.151 -5.021 -5.331 1.00 0.00 C ATOM 350 CD1 TYR A 23 2.110 -5.949 -4.946 1.00 0.00 C ATOM 351 CD2 TYR A 23 1.004 -4.753 -6.686 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.899 -6.590 -5.883 1.00 0.00 C ATOM 353 CE2 TYR A 23 1.787 -5.391 -7.630 1.00 0.00 C ATOM 354 CZ TYR A 23 2.735 -6.308 -7.222 1.00 0.00 C ATOM 355 OH TYR A 23 3.517 -6.945 -8.158 1.00 0.00 O ATOM 0 H TYR A 23 -0.813 -3.167 -2.416 1.00 0.00 H new ATOM 0 HA TYR A 23 1.491 -4.762 -2.599 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.519 -4.993 -4.004 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.178 -3.452 -4.766 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.241 -6.173 -3.898 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.265 -4.034 -7.008 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.641 -7.309 -5.567 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.658 -5.173 -8.680 1.00 0.00 H new ATOM 0 HH TYR A 23 3.273 -6.633 -9.055 1.00 0.00 H new ATOM 365 N LEU A 24 1.814 -1.618 -3.400 1.00 0.00 N ATOM 366 CA LEU A 24 2.766 -0.566 -3.704 1.00 0.00 C ATOM 367 C LEU A 24 3.705 -0.358 -2.524 1.00 0.00 C ATOM 368 O LEU A 24 4.863 0.020 -2.695 1.00 0.00 O ATOM 369 CB LEU A 24 2.038 0.737 -4.040 1.00 0.00 C ATOM 370 CG LEU A 24 1.823 0.993 -5.534 1.00 0.00 C ATOM 371 CD1 LEU A 24 3.152 1.257 -6.226 1.00 0.00 C ATOM 372 CD2 LEU A 24 1.109 -0.186 -6.178 1.00 0.00 C ATOM 0 H LEU A 24 0.879 -1.284 -3.166 1.00 0.00 H new ATOM 0 HA LEU A 24 3.351 -0.865 -4.573 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.067 0.731 -3.545 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.604 1.570 -3.622 1.00 0.00 H new ATOM 0 HG LEU A 24 1.196 1.878 -5.646 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.980 1.437 -7.287 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.626 2.132 -5.782 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.803 0.391 -6.106 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.964 0.012 -7.240 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.711 -1.087 -6.056 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.140 -0.330 -5.700 1.00 0.00 H new ATOM 384 N ARG A 25 3.194 -0.617 -1.324 1.00 0.00 N ATOM 385 CA ARG A 25 3.983 -0.470 -0.112 1.00 0.00 C ATOM 386 C ARG A 25 5.001 -1.600 0.016 1.00 0.00 C ATOM 387 O ARG A 25 6.001 -1.473 0.724 1.00 0.00 O ATOM 388 CB ARG A 25 3.072 -0.438 1.118 1.00 0.00 C ATOM 389 CG ARG A 25 3.345 0.734 2.048 1.00 0.00 C ATOM 390 CD ARG A 25 3.082 2.065 1.361 1.00 0.00 C ATOM 391 NE ARG A 25 1.692 2.490 1.509 1.00 0.00 N ATOM 392 CZ ARG A 25 1.253 3.708 1.199 1.00 0.00 C ATOM 393 NH1 ARG A 25 2.090 4.622 0.724 1.00 0.00 N ATOM 394 NH2 ARG A 25 -0.027 4.012 1.362 1.00 0.00 N ATOM 0 H ARG A 25 2.236 -0.930 -1.168 1.00 0.00 H new ATOM 0 HA ARG A 25 4.525 0.474 -0.174 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.034 -0.396 0.790 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.193 -1.368 1.674 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.716 0.650 2.934 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.380 0.697 2.387 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.741 2.826 1.780 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.325 1.981 0.302 1.00 0.00 H new ATOM 0 HE ARG A 25 1.019 1.814 1.871 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.075 4.393 0.595 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.748 5.553 0.488 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.675 3.313 1.725 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.364 4.945 1.125 1.00 0.00 H new ATOM 408 N GLN A 26 4.741 -2.708 -0.676 1.00 0.00 N ATOM 409 CA GLN A 26 5.629 -3.857 -0.643 1.00 0.00 C ATOM 410 C GLN A 26 6.354 -4.031 -1.975 1.00 0.00 C ATOM 411 O GLN A 26 7.378 -4.709 -2.049 1.00 0.00 O ATOM 412 CB GLN A 26 4.847 -5.127 -0.299 1.00 0.00 C ATOM 413 CG GLN A 26 5.526 -5.994 0.750 1.00 0.00 C ATOM 414 CD GLN A 26 5.614 -7.450 0.335 1.00 0.00 C ATOM 415 OE1 GLN A 26 6.210 -7.782 -0.690 1.00 0.00 O ATOM 416 NE2 GLN A 26 5.022 -8.329 1.135 1.00 0.00 N ATOM 0 H GLN A 26 3.918 -2.829 -1.267 1.00 0.00 H new ATOM 0 HA GLN A 26 6.376 -3.681 0.131 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.856 -4.848 0.058 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.705 -5.713 -1.207 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.530 -5.612 0.937 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.976 -5.920 1.688 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.539 -8.010 1.975 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.050 -9.323 0.910 1.00 0.00 H new ATOM 425 N ILE A 27 5.819 -3.415 -3.027 1.00 0.00 N ATOM 426 CA ILE A 27 6.423 -3.500 -4.352 1.00 0.00 C ATOM 427 C ILE A 27 7.920 -3.206 -4.285 1.00 0.00 C ATOM 428 O ILE A 27 8.727 -3.899 -4.904 1.00 0.00 O ATOM 429 CB ILE A 27 5.726 -2.532 -5.345 1.00 0.00 C ATOM 430 CG1 ILE A 27 4.877 -3.319 -6.346 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.735 -1.654 -6.079 1.00 0.00 C ATOM 432 CD1 ILE A 27 5.680 -4.290 -7.186 1.00 0.00 C ATOM 0 H ILE A 27 4.969 -2.852 -2.986 1.00 0.00 H new ATOM 0 HA ILE A 27 6.287 -4.518 -4.716 1.00 0.00 H new ATOM 0 HB ILE A 27 5.077 -1.875 -4.766 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.108 -3.869 -5.804 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.364 -2.619 -7.005 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.209 -0.990 -6.765 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.294 -1.060 -5.356 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.424 -2.284 -6.641 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.015 -4.813 -7.873 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.432 -3.743 -7.755 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.172 -5.013 -6.536 1.00 0.00 H new ATOM 444 N ASN A 28 8.281 -2.180 -3.524 1.00 0.00 N ATOM 445 CA ASN A 28 9.675 -1.801 -3.370 1.00 0.00 C ATOM 446 C ASN A 28 10.372 -2.705 -2.364 1.00 0.00 C ATOM 447 O ASN A 28 11.588 -2.890 -2.423 1.00 0.00 O ATOM 448 CB ASN A 28 9.792 -0.338 -2.940 1.00 0.00 C ATOM 449 CG ASN A 28 10.890 0.398 -3.686 1.00 0.00 C ATOM 450 OD1 ASN A 28 11.919 -0.184 -4.027 1.00 0.00 O ATOM 451 ND2 ASN A 28 10.673 1.682 -3.942 1.00 0.00 N ATOM 0 H ASN A 28 7.625 -1.597 -3.005 1.00 0.00 H new ATOM 0 HA ASN A 28 10.166 -1.918 -4.336 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.840 0.165 -3.110 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.990 -0.292 -1.869 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.375 2.228 -4.441 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.804 2.123 -3.640 1.00 0.00 H new ATOM 458 N GLU A 29 9.599 -3.282 -1.446 1.00 0.00 N ATOM 459 CA GLU A 29 10.158 -4.178 -0.450 1.00 0.00 C ATOM 460 C GLU A 29 10.126 -5.616 -0.947 1.00 0.00 C ATOM 461 O GLU A 29 10.077 -6.565 -0.164 1.00 0.00 O ATOM 462 CB GLU A 29 9.408 -4.052 0.878 1.00 0.00 C ATOM 463 CG GLU A 29 10.320 -4.046 2.093 1.00 0.00 C ATOM 464 CD GLU A 29 9.552 -4.105 3.400 1.00 0.00 C ATOM 465 OE1 GLU A 29 8.476 -4.737 3.428 1.00 0.00 O ATOM 466 OE2 GLU A 29 10.027 -3.517 4.394 1.00 0.00 O ATOM 0 H GLU A 29 8.591 -3.143 -1.375 1.00 0.00 H new ATOM 0 HA GLU A 29 11.197 -3.894 -0.282 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.822 -3.133 0.869 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.703 -4.878 0.967 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.000 -4.896 2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.934 -3.146 2.077 1.00 0.00 H new ATOM 473 N TYR A 30 10.178 -5.755 -2.262 1.00 0.00 N ATOM 474 CA TYR A 30 10.181 -7.048 -2.913 1.00 0.00 C ATOM 475 C TYR A 30 11.390 -7.156 -3.825 1.00 0.00 C ATOM 476 O TYR A 30 11.992 -8.222 -3.962 1.00 0.00 O ATOM 477 CB TYR A 30 8.891 -7.256 -3.710 1.00 0.00 C ATOM 478 CG TYR A 30 8.395 -8.685 -3.696 1.00 0.00 C ATOM 479 CD1 TYR A 30 9.213 -9.728 -4.111 1.00 0.00 C ATOM 480 CD2 TYR A 30 7.109 -8.990 -3.268 1.00 0.00 C ATOM 481 CE1 TYR A 30 8.763 -11.035 -4.100 1.00 0.00 C ATOM 482 CE2 TYR A 30 6.652 -10.294 -3.255 1.00 0.00 C ATOM 483 CZ TYR A 30 7.483 -11.312 -3.671 1.00 0.00 C ATOM 484 OH TYR A 30 7.032 -12.612 -3.658 1.00 0.00 O ATOM 0 H TYR A 30 10.219 -4.967 -2.908 1.00 0.00 H new ATOM 0 HA TYR A 30 10.236 -7.826 -2.151 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.115 -6.607 -3.305 1.00 0.00 H new ATOM 0 HB3 TYR A 30 9.058 -6.948 -4.742 1.00 0.00 H new ATOM 0 HD1 TYR A 30 10.217 -9.514 -4.448 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.456 -8.195 -2.940 1.00 0.00 H new ATOM 0 HE1 TYR A 30 9.411 -11.835 -4.426 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.649 -10.514 -2.921 1.00 0.00 H new ATOM 0 HH TYR A 30 6.110 -12.635 -3.327 1.00 0.00 H new ATOM 494 N PHE A 31 11.747 -6.033 -4.435 1.00 0.00 N ATOM 495 CA PHE A 31 12.892 -5.974 -5.324 1.00 0.00 C ATOM 496 C PHE A 31 14.157 -5.593 -4.556 1.00 0.00 C ATOM 497 O PHE A 31 15.271 -5.815 -5.029 1.00 0.00 O ATOM 498 CB PHE A 31 12.639 -4.973 -6.454 1.00 0.00 C ATOM 499 CG PHE A 31 12.395 -5.623 -7.787 1.00 0.00 C ATOM 500 CD1 PHE A 31 13.196 -6.667 -8.220 1.00 0.00 C ATOM 501 CD2 PHE A 31 11.365 -5.190 -8.605 1.00 0.00 C ATOM 502 CE1 PHE A 31 12.974 -7.267 -9.445 1.00 0.00 C ATOM 503 CE2 PHE A 31 11.137 -5.786 -9.832 1.00 0.00 C ATOM 504 CZ PHE A 31 11.941 -6.825 -10.252 1.00 0.00 C ATOM 0 H PHE A 31 11.254 -5.147 -4.327 1.00 0.00 H new ATOM 0 HA PHE A 31 13.037 -6.964 -5.757 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.778 -4.356 -6.196 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.496 -4.305 -6.536 1.00 0.00 H new ATOM 0 HD1 PHE A 31 14.003 -7.016 -7.593 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.732 -4.377 -8.281 1.00 0.00 H new ATOM 0 HE1 PHE A 31 13.606 -8.080 -9.772 1.00 0.00 H new ATOM 0 HE2 PHE A 31 10.330 -5.438 -10.460 1.00 0.00 H new ATOM 0 HZ PHE A 31 11.764 -7.293 -11.209 1.00 0.00 H new