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=-0.2) USER MOD Single : A 28 ASN : amide:sc= -0.154 K(o=-0.15,f=-0.68) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.601 -2.896 -3.028 1.00 0.00 N ATOM 290 CA LEU A 20 -4.098 -2.252 -4.238 1.00 0.00 C ATOM 291 C LEU A 20 -3.005 -1.248 -3.888 1.00 0.00 C ATOM 292 O LEU A 20 -2.076 -1.027 -4.666 1.00 0.00 O ATOM 293 CB LEU A 20 -5.236 -1.552 -4.982 1.00 0.00 C ATOM 294 CG LEU A 20 -5.145 -1.612 -6.508 1.00 0.00 C ATOM 295 CD1 LEU A 20 -3.890 -0.910 -6.998 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.172 -3.056 -6.986 1.00 0.00 C ATOM 0 HA LEU A 20 -3.676 -3.019 -4.887 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.181 -1.998 -4.672 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.261 -0.506 -4.676 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.010 -1.095 -6.924 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.844 -0.964 -8.086 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.912 0.134 -6.687 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.012 -1.396 -6.573 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.106 -3.080 -8.074 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.327 -3.596 -6.559 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.102 -3.527 -6.668 1.00 0.00 H new ATOM 308 N ARG A 21 -3.121 -0.655 -2.705 1.00 0.00 N ATOM 309 CA ARG A 21 -2.146 0.311 -2.238 1.00 0.00 C ATOM 310 C ARG A 21 -1.027 -0.384 -1.477 1.00 0.00 C ATOM 311 O ARG A 21 0.114 0.078 -1.468 1.00 0.00 O ATOM 312 CB ARG A 21 -2.816 1.366 -1.353 1.00 0.00 C ATOM 313 CG ARG A 21 -2.517 2.794 -1.778 1.00 0.00 C ATOM 314 CD ARG A 21 -3.495 3.276 -2.837 1.00 0.00 C ATOM 315 NE ARG A 21 -3.049 2.942 -4.187 1.00 0.00 N ATOM 316 CZ ARG A 21 -3.540 3.504 -5.289 1.00 0.00 C ATOM 317 NH1 ARG A 21 -4.490 4.428 -5.205 1.00 0.00 N ATOM 318 NH2 ARG A 21 -3.080 3.143 -6.479 1.00 0.00 N ATOM 0 H ARG A 21 -3.886 -0.830 -2.053 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.716 0.810 -3.106 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.895 1.209 -1.368 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.488 1.226 -0.323 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.566 3.451 -0.910 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.500 2.854 -2.166 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.473 2.829 -2.657 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.618 4.356 -2.753 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.319 2.237 -4.291 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.847 4.711 -4.292 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.862 4.855 -6.053 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.350 2.434 -6.550 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.456 3.574 -7.323 1.00 0.00 H new ATOM 332 N ASP A 22 -1.363 -1.500 -0.842 1.00 0.00 N ATOM 333 CA ASP A 22 -0.386 -2.263 -0.083 1.00 0.00 C ATOM 334 C ASP A 22 0.599 -2.936 -1.021 1.00 0.00 C ATOM 335 O ASP A 22 1.784 -3.059 -0.715 1.00 0.00 O ATOM 336 CB ASP A 22 -1.079 -3.301 0.802 1.00 0.00 C ATOM 337 CG ASP A 22 -0.696 -3.165 2.263 1.00 0.00 C ATOM 338 OD1 ASP A 22 -1.045 -2.133 2.875 1.00 0.00 O ATOM 339 OD2 ASP A 22 -0.042 -4.087 2.794 1.00 0.00 O ATOM 0 H ASP A 22 -2.304 -1.895 -0.839 1.00 0.00 H new ATOM 0 HA ASP A 22 0.161 -1.577 0.563 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.159 -3.197 0.701 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.822 -4.301 0.454 1.00 0.00 H new ATOM 344 N TYR A 23 0.104 -3.343 -2.180 1.00 0.00 N ATOM 345 CA TYR A 23 0.950 -3.974 -3.180 1.00 0.00 C ATOM 346 C TYR A 23 2.053 -3.012 -3.582 1.00 0.00 C ATOM 347 O TYR A 23 3.174 -3.415 -3.892 1.00 0.00 O ATOM 348 CB TYR A 23 0.130 -4.388 -4.403 1.00 0.00 C ATOM 349 CG TYR A 23 0.782 -5.475 -5.227 1.00 0.00 C ATOM 350 CD1 TYR A 23 0.704 -6.807 -4.842 1.00 0.00 C ATOM 351 CD2 TYR A 23 1.477 -5.168 -6.391 1.00 0.00 C ATOM 352 CE1 TYR A 23 1.300 -7.803 -5.594 1.00 0.00 C ATOM 353 CE2 TYR A 23 2.076 -6.158 -7.147 1.00 0.00 C ATOM 354 CZ TYR A 23 1.984 -7.473 -6.745 1.00 0.00 C ATOM 355 OH TYR A 23 2.579 -8.461 -7.494 1.00 0.00 O ATOM 0 H TYR A 23 -0.875 -3.248 -2.450 1.00 0.00 H new ATOM 0 HA TYR A 23 1.392 -4.875 -2.754 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.851 -4.732 -4.074 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.034 -3.514 -5.033 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.169 -7.069 -3.941 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.550 -4.139 -6.710 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.230 -8.834 -5.281 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.613 -5.902 -8.048 1.00 0.00 H new ATOM 0 HH TYR A 23 3.019 -8.061 -8.273 1.00 0.00 H new ATOM 365 N LEU A 24 1.724 -1.726 -3.544 1.00 0.00 N ATOM 366 CA LEU A 24 2.676 -0.684 -3.870 1.00 0.00 C ATOM 367 C LEU A 24 3.617 -0.452 -2.698 1.00 0.00 C ATOM 368 O LEU A 24 4.768 -0.050 -2.877 1.00 0.00 O ATOM 369 CB LEU A 24 1.950 0.614 -4.232 1.00 0.00 C ATOM 370 CG LEU A 24 2.613 1.439 -5.338 1.00 0.00 C ATOM 371 CD1 LEU A 24 2.563 0.692 -6.662 1.00 0.00 C ATOM 372 CD2 LEU A 24 1.937 2.796 -5.464 1.00 0.00 C ATOM 0 H LEU A 24 0.798 -1.384 -3.288 1.00 0.00 H new ATOM 0 HA LEU A 24 3.259 -1.004 -4.734 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.934 0.370 -4.541 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.872 1.231 -3.337 1.00 0.00 H new ATOM 0 HG LEU A 24 3.658 1.598 -5.073 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.039 1.293 -7.437 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.090 -0.257 -6.564 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.525 0.504 -6.935 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.420 3.371 -6.254 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.884 2.657 -5.708 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.023 3.334 -4.520 1.00 0.00 H new ATOM 384 N ARG A 25 3.120 -0.721 -1.492 1.00 0.00 N ATOM 385 CA ARG A 25 3.915 -0.554 -0.286 1.00 0.00 C ATOM 386 C ARG A 25 4.948 -1.669 -0.165 1.00 0.00 C ATOM 387 O ARG A 25 6.023 -1.479 0.404 1.00 0.00 O ATOM 388 CB ARG A 25 3.010 -0.535 0.950 1.00 0.00 C ATOM 389 CG ARG A 25 3.061 0.775 1.718 1.00 0.00 C ATOM 390 CD ARG A 25 4.331 0.887 2.546 1.00 0.00 C ATOM 391 NE ARG A 25 4.648 2.275 2.876 1.00 0.00 N ATOM 392 CZ ARG A 25 5.850 2.687 3.270 1.00 0.00 C ATOM 393 NH1 ARG A 25 6.852 1.823 3.383 1.00 0.00 N ATOM 394 NH2 ARG A 25 6.053 3.967 3.550 1.00 0.00 N ATOM 0 H ARG A 25 2.170 -1.055 -1.328 1.00 0.00 H new ATOM 0 HA ARG A 25 4.441 0.399 -0.351 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.982 -0.726 0.641 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.300 -1.349 1.615 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.006 1.610 1.019 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.192 0.849 2.372 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.216 0.313 3.465 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.162 0.446 1.996 1.00 0.00 H new ATOM 0 HE ARG A 25 3.904 2.969 2.800 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.702 0.837 3.167 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.771 2.145 3.686 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.288 4.636 3.463 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.975 4.283 3.852 1.00 0.00 H new ATOM 408 N GLN A 26 4.610 -2.832 -0.706 1.00 0.00 N ATOM 409 CA GLN A 26 5.495 -3.982 -0.668 1.00 0.00 C ATOM 410 C GLN A 26 6.279 -4.117 -1.969 1.00 0.00 C ATOM 411 O GLN A 26 7.306 -4.797 -2.017 1.00 0.00 O ATOM 412 CB GLN A 26 4.697 -5.261 -0.403 1.00 0.00 C ATOM 413 CG GLN A 26 5.409 -6.244 0.510 1.00 0.00 C ATOM 414 CD GLN A 26 4.505 -6.790 1.599 1.00 0.00 C ATOM 415 OE1 GLN A 26 3.331 -7.075 1.363 1.00 0.00 O ATOM 416 NE2 GLN A 26 5.050 -6.938 2.802 1.00 0.00 N ATOM 0 H GLN A 26 3.722 -3.001 -1.179 1.00 0.00 H new ATOM 0 HA GLN A 26 6.205 -3.830 0.145 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.738 -4.995 0.041 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.484 -5.750 -1.354 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.796 -7.072 -0.085 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.267 -5.752 0.968 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.028 -6.689 2.953 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.491 -7.301 3.574 1.00 0.00 H new ATOM 425 N ILE A 27 5.796 -3.464 -3.024 1.00 0.00 N ATOM 426 CA ILE A 27 6.461 -3.510 -4.323 1.00 0.00 C ATOM 427 C ILE A 27 7.949 -3.205 -4.176 1.00 0.00 C ATOM 428 O ILE A 27 8.795 -3.876 -4.765 1.00 0.00 O ATOM 429 CB ILE A 27 5.804 -2.522 -5.320 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.707 -3.159 -6.709 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.560 -1.198 -5.390 1.00 0.00 C ATOM 432 CD1 ILE A 27 7.051 -3.408 -7.354 1.00 0.00 C ATOM 0 H ILE A 27 4.948 -2.898 -3.004 1.00 0.00 H new ATOM 0 HA ILE A 27 6.350 -4.519 -4.721 1.00 0.00 H new ATOM 0 HB ILE A 27 4.800 -2.304 -4.957 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.170 -4.104 -6.630 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.117 -2.511 -7.357 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.067 -0.534 -6.100 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.570 -0.732 -4.405 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.584 -1.381 -5.715 1.00 0.00 H new ATOM 0 HD11 ILE A 27 6.906 -3.860 -8.335 1.00 0.00 H new ATOM 0 HD12 ILE A 27 7.582 -2.463 -7.466 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.636 -4.081 -6.727 1.00 0.00 H new ATOM 444 N ASN A 28 8.252 -2.189 -3.379 1.00 0.00 N ATOM 445 CA ASN A 28 9.628 -1.790 -3.140 1.00 0.00 C ATOM 446 C ASN A 28 10.295 -2.724 -2.139 1.00 0.00 C ATOM 447 O ASN A 28 11.515 -2.889 -2.154 1.00 0.00 O ATOM 448 CB ASN A 28 9.689 -0.344 -2.640 1.00 0.00 C ATOM 449 CG ASN A 28 10.295 0.595 -3.666 1.00 0.00 C ATOM 450 OD1 ASN A 28 11.249 0.244 -4.360 1.00 0.00 O ATOM 451 ND2 ASN A 28 9.741 1.798 -3.767 1.00 0.00 N ATOM 0 H ASN A 28 7.559 -1.626 -2.886 1.00 0.00 H new ATOM 0 HA ASN A 28 10.169 -1.855 -4.084 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.683 -0.006 -2.390 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.276 -0.304 -1.722 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.105 2.472 -4.440 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.951 2.047 -3.172 1.00 0.00 H new ATOM 458 N GLU A 29 9.494 -3.349 -1.279 1.00 0.00 N ATOM 459 CA GLU A 29 10.026 -4.274 -0.295 1.00 0.00 C ATOM 460 C GLU A 29 10.044 -5.692 -0.849 1.00 0.00 C ATOM 461 O GLU A 29 9.981 -6.672 -0.107 1.00 0.00 O ATOM 462 CB GLU A 29 9.217 -4.215 1.001 1.00 0.00 C ATOM 463 CG GLU A 29 9.714 -3.168 1.984 1.00 0.00 C ATOM 464 CD GLU A 29 10.957 -3.612 2.729 1.00 0.00 C ATOM 465 OE1 GLU A 29 12.071 -3.396 2.207 1.00 0.00 O ATOM 466 OE2 GLU A 29 10.816 -4.176 3.834 1.00 0.00 O ATOM 0 H GLU A 29 8.482 -3.230 -1.247 1.00 0.00 H new ATOM 0 HA GLU A 29 11.051 -3.978 -0.070 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.175 -4.008 0.759 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.244 -5.193 1.481 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.927 -2.243 1.448 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.925 -2.945 2.702 1.00 0.00 H new ATOM 473 N TYR A 30 10.149 -5.777 -2.165 1.00 0.00 N ATOM 474 CA TYR A 30 10.203 -7.042 -2.865 1.00 0.00 C ATOM 475 C TYR A 30 11.443 -7.090 -3.741 1.00 0.00 C ATOM 476 O TYR A 30 12.065 -8.140 -3.911 1.00 0.00 O ATOM 477 CB TYR A 30 8.944 -7.248 -3.710 1.00 0.00 C ATOM 478 CG TYR A 30 8.402 -8.659 -3.660 1.00 0.00 C ATOM 479 CD1 TYR A 30 7.809 -9.155 -2.507 1.00 0.00 C ATOM 480 CD2 TYR A 30 8.485 -9.493 -4.769 1.00 0.00 C ATOM 481 CE1 TYR A 30 7.312 -10.443 -2.459 1.00 0.00 C ATOM 482 CE2 TYR A 30 7.989 -10.783 -4.728 1.00 0.00 C ATOM 483 CZ TYR A 30 7.405 -11.253 -3.572 1.00 0.00 C ATOM 484 OH TYR A 30 6.912 -12.535 -3.526 1.00 0.00 O ATOM 0 H TYR A 30 10.199 -4.963 -2.778 1.00 0.00 H new ATOM 0 HA TYR A 30 10.253 -7.847 -2.132 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.171 -6.559 -3.369 1.00 0.00 H new ATOM 0 HB3 TYR A 30 9.166 -6.990 -4.746 1.00 0.00 H new ATOM 0 HD1 TYR A 30 7.735 -8.524 -1.634 1.00 0.00 H new ATOM 0 HD2 TYR A 30 8.944 -9.128 -5.676 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.853 -10.814 -1.555 1.00 0.00 H new ATOM 0 HE2 TYR A 30 8.059 -11.419 -5.598 1.00 0.00 H new ATOM 0 HH TYR A 30 7.055 -12.972 -4.392 1.00 0.00 H new ATOM 494 N PHE A 31 11.806 -5.933 -4.283 1.00 0.00 N ATOM 495 CA PHE A 31 12.977 -5.815 -5.128 1.00 0.00 C ATOM 496 C PHE A 31 14.213 -5.478 -4.297 1.00 0.00 C ATOM 497 O PHE A 31 15.342 -5.658 -4.751 1.00 0.00 O ATOM 498 CB PHE A 31 12.756 -4.743 -6.197 1.00 0.00 C ATOM 499 CG PHE A 31 11.969 -5.226 -7.382 1.00 0.00 C ATOM 500 CD1 PHE A 31 12.422 -6.292 -8.144 1.00 0.00 C ATOM 501 CD2 PHE A 31 10.777 -4.614 -7.734 1.00 0.00 C ATOM 502 CE1 PHE A 31 11.699 -6.737 -9.234 1.00 0.00 C ATOM 503 CE2 PHE A 31 10.050 -5.055 -8.823 1.00 0.00 C ATOM 504 CZ PHE A 31 10.512 -6.119 -9.575 1.00 0.00 C ATOM 0 H PHE A 31 11.298 -5.059 -4.147 1.00 0.00 H new ATOM 0 HA PHE A 31 13.141 -6.775 -5.618 1.00 0.00 H new ATOM 0 HB2 PHE A 31 12.237 -3.896 -5.748 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.725 -4.378 -6.539 1.00 0.00 H new ATOM 0 HD1 PHE A 31 13.350 -6.780 -7.883 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.412 -3.782 -7.150 1.00 0.00 H new ATOM 0 HE1 PHE A 31 12.062 -7.569 -9.820 1.00 0.00 H new ATOM 0 HE2 PHE A 31 9.122 -4.569 -9.086 1.00 0.00 H new ATOM 0 HZ PHE A 31 9.946 -6.466 -10.427 1.00 0.00 H new