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 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.124 -2.848 -2.929 1.00 0.00 N ATOM 290 CA LEU A 20 -3.789 -1.971 -4.044 1.00 0.00 C ATOM 291 C LEU A 20 -2.792 -0.907 -3.601 1.00 0.00 C ATOM 292 O LEU A 20 -1.855 -0.579 -4.328 1.00 0.00 O ATOM 293 CB LEU A 20 -5.052 -1.309 -4.603 1.00 0.00 C ATOM 294 CG LEU A 20 -5.114 -1.223 -6.128 1.00 0.00 C ATOM 295 CD1 LEU A 20 -3.978 -0.364 -6.661 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.066 -2.613 -6.743 1.00 0.00 C ATOM 0 HA LEU A 20 -3.333 -2.573 -4.830 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.922 -1.863 -4.249 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.128 -0.302 -4.194 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.058 -0.756 -6.408 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.039 -0.314 -7.748 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.057 0.641 -6.247 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.023 -0.802 -6.370 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.111 -2.532 -7.829 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.138 -3.107 -6.454 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.914 -3.198 -6.387 1.00 0.00 H new ATOM 308 N ARG A 21 -2.995 -0.380 -2.398 1.00 0.00 N ATOM 309 CA ARG A 21 -2.110 0.633 -1.854 1.00 0.00 C ATOM 310 C ARG A 21 -0.908 -0.009 -1.180 1.00 0.00 C ATOM 311 O ARG A 21 0.187 0.553 -1.173 1.00 0.00 O ATOM 312 CB ARG A 21 -2.853 1.532 -0.865 1.00 0.00 C ATOM 313 CG ARG A 21 -3.582 0.765 0.227 1.00 0.00 C ATOM 314 CD ARG A 21 -5.075 1.059 0.224 1.00 0.00 C ATOM 315 NE ARG A 21 -5.641 1.033 -1.125 1.00 0.00 N ATOM 316 CZ ARG A 21 -5.974 2.120 -1.822 1.00 0.00 C ATOM 317 NH1 ARG A 21 -5.778 3.334 -1.317 1.00 0.00 N ATOM 318 NH2 ARG A 21 -6.500 1.994 -3.033 1.00 0.00 N ATOM 0 H ARG A 21 -3.767 -0.641 -1.784 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.757 1.249 -2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.141 2.216 -0.403 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.573 2.142 -1.411 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.422 -0.304 0.089 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.162 1.027 1.198 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.589 0.326 0.846 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.252 2.037 0.672 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.791 0.123 -1.561 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.369 3.440 -0.388 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.036 4.159 -1.858 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.649 1.066 -3.430 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.755 2.825 -3.567 1.00 0.00 H new ATOM 332 N ASP A 22 -1.116 -1.195 -0.624 1.00 0.00 N ATOM 333 CA ASP A 22 -0.039 -1.914 0.043 1.00 0.00 C ATOM 334 C ASP A 22 0.950 -2.443 -0.979 1.00 0.00 C ATOM 335 O ASP A 22 2.152 -2.514 -0.722 1.00 0.00 O ATOM 336 CB ASP A 22 -0.593 -3.055 0.895 1.00 0.00 C ATOM 337 CG ASP A 22 -1.489 -2.561 2.015 1.00 0.00 C ATOM 338 OD1 ASP A 22 -2.108 -1.489 1.849 1.00 0.00 O ATOM 339 OD2 ASP A 22 -1.571 -3.245 3.056 1.00 0.00 O ATOM 0 H ASP A 22 -2.015 -1.677 -0.621 1.00 0.00 H new ATOM 0 HA ASP A 22 0.480 -1.220 0.704 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.155 -3.739 0.259 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.235 -3.622 1.320 1.00 0.00 H new ATOM 344 N TYR A 23 0.443 -2.787 -2.149 1.00 0.00 N ATOM 345 CA TYR A 23 1.293 -3.276 -3.220 1.00 0.00 C ATOM 346 C TYR A 23 2.243 -2.168 -3.651 1.00 0.00 C ATOM 347 O TYR A 23 3.322 -2.427 -4.186 1.00 0.00 O ATOM 348 CB TYR A 23 0.453 -3.749 -4.407 1.00 0.00 C ATOM 349 CG TYR A 23 1.138 -4.798 -5.254 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.532 -6.011 -4.704 1.00 0.00 C ATOM 351 CD2 TYR A 23 1.390 -4.575 -6.601 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.158 -6.974 -5.474 1.00 0.00 C ATOM 353 CE2 TYR A 23 2.017 -5.531 -7.378 1.00 0.00 C ATOM 354 CZ TYR A 23 2.399 -6.727 -6.809 1.00 0.00 C ATOM 355 OH TYR A 23 3.022 -7.683 -7.580 1.00 0.00 O ATOM 0 H TYR A 23 -0.549 -2.737 -2.382 1.00 0.00 H new ATOM 0 HA TYR A 23 1.868 -4.128 -2.857 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.490 -4.152 -4.037 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.209 -2.891 -5.033 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.346 -6.205 -3.658 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.091 -3.639 -7.049 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.456 -7.913 -5.033 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.206 -5.342 -8.424 1.00 0.00 H new ATOM 0 HH TYR A 23 3.116 -7.353 -8.498 1.00 0.00 H new ATOM 365 N LEU A 24 1.833 -0.929 -3.393 1.00 0.00 N ATOM 366 CA LEU A 24 2.633 0.231 -3.729 1.00 0.00 C ATOM 367 C LEU A 24 3.643 0.522 -2.627 1.00 0.00 C ATOM 368 O LEU A 24 4.736 1.025 -2.889 1.00 0.00 O ATOM 369 CB LEU A 24 1.738 1.451 -3.962 1.00 0.00 C ATOM 370 CG LEU A 24 1.795 2.035 -5.376 1.00 0.00 C ATOM 371 CD1 LEU A 24 1.243 1.039 -6.385 1.00 0.00 C ATOM 372 CD2 LEU A 24 1.025 3.345 -5.441 1.00 0.00 C ATOM 0 H LEU A 24 0.942 -0.708 -2.948 1.00 0.00 H new ATOM 0 HA LEU A 24 3.176 0.016 -4.650 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.707 1.174 -3.741 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.018 2.229 -3.252 1.00 0.00 H new ATOM 0 HG LEU A 24 2.837 2.236 -5.626 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.291 1.470 -7.385 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.836 0.125 -6.355 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.207 0.808 -6.139 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.075 3.747 -6.453 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.016 3.169 -5.172 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.463 4.060 -4.745 1.00 0.00 H new ATOM 384 N ARG A 25 3.274 0.197 -1.392 1.00 0.00 N ATOM 385 CA ARG A 25 4.153 0.423 -0.256 1.00 0.00 C ATOM 386 C ARG A 25 5.116 -0.751 -0.067 1.00 0.00 C ATOM 387 O ARG A 25 6.154 -0.614 0.580 1.00 0.00 O ATOM 388 CB ARG A 25 3.339 0.669 1.022 1.00 0.00 C ATOM 389 CG ARG A 25 2.845 -0.599 1.703 1.00 0.00 C ATOM 390 CD ARG A 25 1.807 -0.289 2.769 1.00 0.00 C ATOM 391 NE ARG A 25 0.710 0.524 2.247 1.00 0.00 N ATOM 392 CZ ARG A 25 -0.222 1.090 3.011 1.00 0.00 C ATOM 393 NH1 ARG A 25 -0.192 0.937 4.330 1.00 0.00 N ATOM 394 NH2 ARG A 25 -1.186 1.810 2.457 1.00 0.00 N ATOM 0 H ARG A 25 2.375 -0.222 -1.155 1.00 0.00 H new ATOM 0 HA ARG A 25 4.745 1.315 -0.461 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.952 1.231 1.727 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.480 1.294 0.777 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.415 -1.269 0.959 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.687 -1.123 2.155 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.408 -1.222 3.169 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.284 0.235 3.597 1.00 0.00 H new ATOM 0 HE ARG A 25 0.655 0.666 1.238 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.548 0.384 4.763 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.909 1.373 4.910 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.215 1.931 1.445 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.900 2.243 3.043 1.00 0.00 H new ATOM 408 N GLN A 26 4.767 -1.900 -0.641 1.00 0.00 N ATOM 409 CA GLN A 26 5.599 -3.087 -0.541 1.00 0.00 C ATOM 410 C GLN A 26 6.317 -3.372 -1.859 1.00 0.00 C ATOM 411 O GLN A 26 7.191 -4.236 -1.922 1.00 0.00 O ATOM 412 CB GLN A 26 4.755 -4.295 -0.128 1.00 0.00 C ATOM 413 CG GLN A 26 5.138 -4.871 1.225 1.00 0.00 C ATOM 414 CD GLN A 26 3.993 -5.613 1.888 1.00 0.00 C ATOM 415 OE1 GLN A 26 3.878 -6.833 1.772 1.00 0.00 O ATOM 416 NE2 GLN A 26 3.138 -4.876 2.587 1.00 0.00 N ATOM 0 H GLN A 26 3.911 -2.030 -1.180 1.00 0.00 H new ATOM 0 HA GLN A 26 6.354 -2.903 0.223 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.705 -4.003 -0.105 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.853 -5.073 -0.886 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.982 -5.549 1.101 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.470 -4.064 1.878 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.272 -3.867 2.656 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.347 -5.319 3.055 1.00 0.00 H new ATOM 425 N ILE A 27 5.950 -2.638 -2.908 1.00 0.00 N ATOM 426 CA ILE A 27 6.568 -2.817 -4.217 1.00 0.00 C ATOM 427 C ILE A 27 8.089 -2.767 -4.105 1.00 0.00 C ATOM 428 O ILE A 27 8.797 -3.574 -4.708 1.00 0.00 O ATOM 429 CB ILE A 27 6.069 -1.744 -5.219 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.809 -2.378 -6.587 1.00 0.00 C ATOM 431 CG2 ILE A 27 7.054 -0.585 -5.346 1.00 0.00 C ATOM 432 CD1 ILE A 27 7.060 -2.899 -7.260 1.00 0.00 C ATOM 0 H ILE A 27 5.230 -1.916 -2.876 1.00 0.00 H new ATOM 0 HA ILE A 27 6.277 -3.798 -4.593 1.00 0.00 H new ATOM 0 HB ILE A 27 5.135 -1.337 -4.831 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.101 -3.198 -6.469 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.337 -1.641 -7.236 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.667 0.145 -6.057 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.184 -0.110 -4.374 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.015 -0.961 -5.698 1.00 0.00 H new ATOM 0 HD11 ILE A 27 6.800 -3.334 -8.225 1.00 0.00 H new ATOM 0 HD12 ILE A 27 7.761 -2.078 -7.410 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.521 -3.660 -6.631 1.00 0.00 H new ATOM 444 N ASN A 28 8.579 -1.814 -3.322 1.00 0.00 N ATOM 445 CA ASN A 28 10.007 -1.653 -3.118 1.00 0.00 C ATOM 446 C ASN A 28 10.540 -2.705 -2.155 1.00 0.00 C ATOM 447 O ASN A 28 11.709 -3.082 -2.222 1.00 0.00 O ATOM 448 CB ASN A 28 10.320 -0.249 -2.594 1.00 0.00 C ATOM 449 CG ASN A 28 10.687 0.714 -3.705 1.00 0.00 C ATOM 450 OD1 ASN A 28 11.789 0.660 -4.252 1.00 0.00 O ATOM 451 ND2 ASN A 28 9.763 1.605 -4.047 1.00 0.00 N ATOM 0 H ASN A 28 8.003 -1.140 -2.817 1.00 0.00 H new ATOM 0 HA ASN A 28 10.502 -1.786 -4.080 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.455 0.136 -2.055 1.00 0.00 H new ATOM 0 HB3 ASN A 28 11.141 -0.306 -1.880 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.954 2.279 -4.789 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.862 1.615 -3.568 1.00 0.00 H new ATOM 458 N GLU A 29 9.675 -3.191 -1.267 1.00 0.00 N ATOM 459 CA GLU A 29 10.074 -4.213 -0.314 1.00 0.00 C ATOM 460 C GLU A 29 9.828 -5.602 -0.883 1.00 0.00 C ATOM 461 O GLU A 29 9.627 -6.570 -0.150 1.00 0.00 O ATOM 462 CB GLU A 29 9.337 -4.038 1.015 1.00 0.00 C ATOM 463 CG GLU A 29 9.943 -2.973 1.913 1.00 0.00 C ATOM 464 CD GLU A 29 9.950 -3.377 3.375 1.00 0.00 C ATOM 465 OE1 GLU A 29 8.938 -3.131 4.063 1.00 0.00 O ATOM 466 OE2 GLU A 29 10.967 -3.940 3.830 1.00 0.00 O ATOM 0 H GLU A 29 8.702 -2.894 -1.191 1.00 0.00 H new ATOM 0 HA GLU A 29 11.142 -4.102 -0.127 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.297 -3.782 0.813 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.333 -4.990 1.546 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.964 -2.770 1.591 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.383 -2.045 1.799 1.00 0.00 H new ATOM 473 N TYR A 30 9.867 -5.681 -2.204 1.00 0.00 N ATOM 474 CA TYR A 30 9.675 -6.928 -2.918 1.00 0.00 C ATOM 475 C TYR A 30 10.849 -7.169 -3.854 1.00 0.00 C ATOM 476 O TYR A 30 11.256 -8.308 -4.081 1.00 0.00 O ATOM 477 CB TYR A 30 8.363 -6.904 -3.704 1.00 0.00 C ATOM 478 CG TYR A 30 7.651 -8.237 -3.735 1.00 0.00 C ATOM 479 CD1 TYR A 30 8.256 -9.357 -4.289 1.00 0.00 C ATOM 480 CD2 TYR A 30 6.372 -8.375 -3.208 1.00 0.00 C ATOM 481 CE1 TYR A 30 7.607 -10.577 -4.320 1.00 0.00 C ATOM 482 CE2 TYR A 30 5.717 -9.592 -3.233 1.00 0.00 C ATOM 483 CZ TYR A 30 6.337 -10.688 -3.790 1.00 0.00 C ATOM 484 OH TYR A 30 5.688 -11.902 -3.818 1.00 0.00 O ATOM 0 H TYR A 30 10.033 -4.878 -2.811 1.00 0.00 H new ATOM 0 HA TYR A 30 9.622 -7.742 -2.195 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.700 -6.158 -3.266 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.568 -6.587 -4.727 1.00 0.00 H new ATOM 0 HD1 TYR A 30 9.250 -9.274 -4.703 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.882 -7.517 -2.772 1.00 0.00 H new ATOM 0 HE1 TYR A 30 8.091 -11.438 -4.756 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.724 -9.683 -2.818 1.00 0.00 H new ATOM 0 HH TYR A 30 4.804 -11.810 -3.404 1.00 0.00 H new ATOM 494 N PHE A 31 11.398 -6.081 -4.381 1.00 0.00 N ATOM 495 CA PHE A 31 12.534 -6.152 -5.277 1.00 0.00 C ATOM 496 C PHE A 31 13.842 -5.981 -4.506 1.00 0.00 C ATOM 497 O PHE A 31 14.910 -6.354 -4.992 1.00 0.00 O ATOM 498 CB PHE A 31 12.422 -5.085 -6.367 1.00 0.00 C ATOM 499 CG PHE A 31 11.741 -5.568 -7.615 1.00 0.00 C ATOM 500 CD1 PHE A 31 10.395 -5.897 -7.602 1.00 0.00 C ATOM 501 CD2 PHE A 31 12.445 -5.693 -8.801 1.00 0.00 C ATOM 502 CE1 PHE A 31 9.765 -6.342 -8.749 1.00 0.00 C ATOM 503 CE2 PHE A 31 11.821 -6.137 -9.951 1.00 0.00 C ATOM 504 CZ PHE A 31 10.479 -6.462 -9.925 1.00 0.00 C ATOM 0 H PHE A 31 11.067 -5.134 -4.198 1.00 0.00 H new ATOM 0 HA PHE A 31 12.536 -7.135 -5.747 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.873 -4.230 -5.972 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.421 -4.732 -6.622 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.832 -5.805 -6.685 1.00 0.00 H new ATOM 0 HD2 PHE A 31 13.495 -5.440 -8.827 1.00 0.00 H new ATOM 0 HE1 PHE A 31 8.715 -6.596 -8.726 1.00 0.00 H new ATOM 0 HE2 PHE A 31 12.382 -6.230 -10.869 1.00 0.00 H new ATOM 0 HZ PHE A 31 9.989 -6.809 -10.823 1.00 0.00 H new