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=-0.48) 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 -4.485 -2.665 -2.860 1.00 0.00 N ATOM 290 CA LEU A 20 -4.032 -1.781 -3.926 1.00 0.00 C ATOM 291 C LEU A 20 -2.920 -0.865 -3.427 1.00 0.00 C ATOM 292 O LEU A 20 -2.013 -0.506 -4.177 1.00 0.00 O ATOM 293 CB LEU A 20 -5.199 -0.947 -4.461 1.00 0.00 C ATOM 294 CG LEU A 20 -5.179 -0.698 -5.970 1.00 0.00 C ATOM 295 CD1 LEU A 20 -3.878 -0.026 -6.384 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.370 -2.002 -6.728 1.00 0.00 C ATOM 0 HA LEU A 20 -3.640 -2.396 -4.736 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.132 -1.448 -4.203 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.202 0.015 -3.949 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.004 -0.031 -6.219 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.882 0.143 -7.461 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.781 0.929 -5.867 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.037 -0.668 -6.121 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.353 -1.806 -7.800 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.566 -2.692 -6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.328 -2.444 -6.455 1.00 0.00 H new ATOM 308 N ARG A 21 -2.997 -0.500 -2.152 1.00 0.00 N ATOM 309 CA ARG A 21 -1.998 0.361 -1.547 1.00 0.00 C ATOM 310 C ARG A 21 -0.816 -0.458 -1.049 1.00 0.00 C ATOM 311 O ARG A 21 0.321 0.012 -1.046 1.00 0.00 O ATOM 312 CB ARG A 21 -2.606 1.166 -0.396 1.00 0.00 C ATOM 313 CG ARG A 21 -3.149 2.522 -0.823 1.00 0.00 C ATOM 314 CD ARG A 21 -2.388 3.666 -0.169 1.00 0.00 C ATOM 315 NE ARG A 21 -3.186 4.343 0.848 1.00 0.00 N ATOM 316 CZ ARG A 21 -2.671 5.124 1.796 1.00 0.00 C ATOM 317 NH1 ARG A 21 -1.361 5.327 1.861 1.00 0.00 N ATOM 318 NH2 ARG A 21 -3.469 5.704 2.683 1.00 0.00 N ATOM 0 H ARG A 21 -3.743 -0.790 -1.520 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.643 1.056 -2.308 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.411 0.587 0.056 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.848 1.313 0.374 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.084 2.615 -1.907 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.205 2.590 -0.560 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.474 3.281 0.284 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.088 4.384 -0.932 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.197 4.210 0.832 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.742 4.884 1.182 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.973 5.926 2.590 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.477 5.552 2.639 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.075 6.302 3.409 1.00 0.00 H new ATOM 332 N ASP A 22 -1.093 -1.687 -0.640 1.00 0.00 N ATOM 333 CA ASP A 22 -0.050 -2.575 -0.152 1.00 0.00 C ATOM 334 C ASP A 22 0.850 -3.009 -1.296 1.00 0.00 C ATOM 335 O ASP A 22 2.048 -3.225 -1.112 1.00 0.00 O ATOM 336 CB ASP A 22 -0.657 -3.797 0.541 1.00 0.00 C ATOM 337 CG ASP A 22 -1.412 -3.431 1.804 1.00 0.00 C ATOM 338 OD1 ASP A 22 -0.781 -2.886 2.735 1.00 0.00 O ATOM 339 OD2 ASP A 22 -2.632 -3.689 1.863 1.00 0.00 O ATOM 0 H ASP A 22 -2.030 -2.091 -0.636 1.00 0.00 H new ATOM 0 HA ASP A 22 0.549 -2.031 0.578 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.332 -4.304 -0.148 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.136 -4.503 0.787 1.00 0.00 H new ATOM 344 N TYR A 23 0.268 -3.112 -2.481 1.00 0.00 N ATOM 345 CA TYR A 23 1.025 -3.492 -3.662 1.00 0.00 C ATOM 346 C TYR A 23 2.119 -2.470 -3.914 1.00 0.00 C ATOM 347 O TYR A 23 3.209 -2.800 -4.379 1.00 0.00 O ATOM 348 CB TYR A 23 0.106 -3.604 -4.881 1.00 0.00 C ATOM 349 CG TYR A 23 0.346 -4.846 -5.712 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.634 -5.310 -5.946 1.00 0.00 C ATOM 351 CD2 TYR A 23 -0.716 -5.552 -6.261 1.00 0.00 C ATOM 352 CE1 TYR A 23 1.857 -6.444 -6.704 1.00 0.00 C ATOM 353 CE2 TYR A 23 -0.502 -6.687 -7.019 1.00 0.00 C ATOM 354 CZ TYR A 23 0.786 -7.129 -7.239 1.00 0.00 C ATOM 355 OH TYR A 23 1.004 -8.257 -7.994 1.00 0.00 O ATOM 0 H TYR A 23 -0.723 -2.938 -2.649 1.00 0.00 H new ATOM 0 HA TYR A 23 1.479 -4.468 -3.492 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.931 -3.597 -4.545 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.243 -2.725 -5.510 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.475 -4.776 -5.529 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.726 -5.208 -6.093 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.865 -6.792 -6.877 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.339 -7.226 -7.437 1.00 0.00 H new ATOM 0 HH TYR A 23 0.145 -8.620 -8.295 1.00 0.00 H new ATOM 365 N LEU A 24 1.816 -1.224 -3.577 1.00 0.00 N ATOM 366 CA LEU A 24 2.764 -0.138 -3.734 1.00 0.00 C ATOM 367 C LEU A 24 3.737 -0.113 -2.560 1.00 0.00 C ATOM 368 O LEU A 24 4.862 0.372 -2.682 1.00 0.00 O ATOM 369 CB LEU A 24 2.032 1.202 -3.840 1.00 0.00 C ATOM 370 CG LEU A 24 2.931 2.414 -4.087 1.00 0.00 C ATOM 371 CD1 LEU A 24 3.163 2.612 -5.577 1.00 0.00 C ATOM 372 CD2 LEU A 24 2.318 3.664 -3.472 1.00 0.00 C ATOM 0 H LEU A 24 0.915 -0.943 -3.191 1.00 0.00 H new ATOM 0 HA LEU A 24 3.326 -0.301 -4.654 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.304 1.138 -4.649 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.472 1.366 -2.920 1.00 0.00 H new ATOM 0 HG LEU A 24 3.894 2.231 -3.611 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.805 3.479 -5.733 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.643 1.726 -5.991 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.207 2.774 -6.076 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.970 4.518 -3.657 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.342 3.849 -3.921 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.202 3.522 -2.398 1.00 0.00 H new ATOM 384 N ARG A 25 3.294 -0.643 -1.423 1.00 0.00 N ATOM 385 CA ARG A 25 4.118 -0.688 -0.228 1.00 0.00 C ATOM 386 C ARG A 25 4.982 -1.948 -0.202 1.00 0.00 C ATOM 387 O ARG A 25 5.956 -2.027 0.548 1.00 0.00 O ATOM 388 CB ARG A 25 3.242 -0.630 1.023 1.00 0.00 C ATOM 389 CG ARG A 25 3.939 -0.012 2.226 1.00 0.00 C ATOM 390 CD ARG A 25 3.200 1.218 2.730 1.00 0.00 C ATOM 391 NE ARG A 25 4.116 2.226 3.260 1.00 0.00 N ATOM 392 CZ ARG A 25 3.727 3.271 3.987 1.00 0.00 C ATOM 393 NH1 ARG A 25 2.444 3.449 4.274 1.00 0.00 N ATOM 394 NH2 ARG A 25 4.625 4.140 4.429 1.00 0.00 N ATOM 0 H ARG A 25 2.365 -1.048 -1.308 1.00 0.00 H new ATOM 0 HA ARG A 25 4.778 0.179 -0.243 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.342 -0.056 0.800 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.921 -1.640 1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.008 -0.749 3.026 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.959 0.261 1.956 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.617 1.650 1.917 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.494 0.924 3.507 1.00 0.00 H new ATOM 0 HE ARG A 25 5.111 2.123 3.061 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.749 2.783 3.937 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.153 4.252 4.832 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.613 4.008 4.212 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.328 4.941 4.986 1.00 0.00 H new ATOM 408 N GLN A 26 4.623 -2.935 -1.022 1.00 0.00 N ATOM 409 CA GLN A 26 5.364 -4.182 -1.086 1.00 0.00 C ATOM 410 C GLN A 26 6.149 -4.289 -2.387 1.00 0.00 C ATOM 411 O GLN A 26 7.143 -5.010 -2.466 1.00 0.00 O ATOM 412 CB GLN A 26 4.418 -5.375 -0.944 1.00 0.00 C ATOM 413 CG GLN A 26 4.975 -6.497 -0.082 1.00 0.00 C ATOM 414 CD GLN A 26 4.055 -7.700 -0.026 1.00 0.00 C ATOM 415 OE1 GLN A 26 3.443 -8.076 -1.025 1.00 0.00 O ATOM 416 NE2 GLN A 26 3.950 -8.312 1.150 1.00 0.00 N ATOM 0 H GLN A 26 3.821 -2.889 -1.650 1.00 0.00 H new ATOM 0 HA GLN A 26 6.073 -4.192 -0.258 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.477 -5.032 -0.515 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.192 -5.768 -1.935 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.945 -6.804 -0.474 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.142 -6.125 0.929 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.476 -7.967 1.953 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.344 -9.126 1.249 1.00 0.00 H new ATOM 425 N ILE A 27 5.701 -3.562 -3.404 1.00 0.00 N ATOM 426 CA ILE A 27 6.365 -3.570 -4.702 1.00 0.00 C ATOM 427 C ILE A 27 7.862 -3.304 -4.544 1.00 0.00 C ATOM 428 O ILE A 27 8.689 -3.952 -5.186 1.00 0.00 O ATOM 429 CB ILE A 27 5.728 -2.527 -5.657 1.00 0.00 C ATOM 430 CG1 ILE A 27 4.830 -3.226 -6.681 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.788 -1.690 -6.364 1.00 0.00 C ATOM 432 CD1 ILE A 27 5.586 -4.124 -7.635 1.00 0.00 C ATOM 0 H ILE A 27 4.880 -2.959 -3.355 1.00 0.00 H new ATOM 0 HA ILE A 27 6.234 -4.559 -5.141 1.00 0.00 H new ATOM 0 HB ILE A 27 5.122 -1.851 -5.054 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.083 -3.818 -6.153 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.291 -2.472 -7.255 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.303 -0.971 -7.024 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.385 -1.158 -5.623 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.435 -2.342 -6.951 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.886 -4.586 -8.332 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.315 -3.533 -8.190 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.103 -4.901 -7.071 1.00 0.00 H new ATOM 444 N ASN A 28 8.199 -2.351 -3.683 1.00 0.00 N ATOM 445 CA ASN A 28 9.588 -2.002 -3.439 1.00 0.00 C ATOM 446 C ASN A 28 10.192 -2.888 -2.355 1.00 0.00 C ATOM 447 O ASN A 28 11.406 -3.076 -2.305 1.00 0.00 O ATOM 448 CB ASN A 28 9.710 -0.528 -3.048 1.00 0.00 C ATOM 449 CG ASN A 28 10.283 0.321 -4.165 1.00 0.00 C ATOM 450 OD1 ASN A 28 9.566 1.082 -4.814 1.00 0.00 O ATOM 451 ND2 ASN A 28 11.586 0.195 -4.396 1.00 0.00 N ATOM 0 H ASN A 28 7.526 -1.807 -3.143 1.00 0.00 H new ATOM 0 HA ASN A 28 10.143 -2.166 -4.362 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.727 -0.146 -2.772 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.345 -0.440 -2.166 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.028 0.741 -5.135 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.144 -0.448 -3.834 1.00 0.00 H new ATOM 458 N GLU A 29 9.340 -3.444 -1.495 1.00 0.00 N ATOM 459 CA GLU A 29 9.809 -4.317 -0.433 1.00 0.00 C ATOM 460 C GLU A 29 9.796 -5.769 -0.887 1.00 0.00 C ATOM 461 O GLU A 29 9.662 -6.691 -0.081 1.00 0.00 O ATOM 462 CB GLU A 29 8.967 -4.141 0.831 1.00 0.00 C ATOM 463 CG GLU A 29 9.033 -2.737 1.413 1.00 0.00 C ATOM 464 CD GLU A 29 9.356 -2.735 2.895 1.00 0.00 C ATOM 465 OE1 GLU A 29 10.549 -2.865 3.243 1.00 0.00 O ATOM 466 OE2 GLU A 29 8.417 -2.601 3.708 1.00 0.00 O ATOM 0 H GLU A 29 8.330 -3.304 -1.516 1.00 0.00 H new ATOM 0 HA GLU A 29 10.836 -4.040 -0.197 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.929 -4.383 0.603 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.303 -4.854 1.584 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.789 -2.162 0.879 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.079 -2.236 1.252 1.00 0.00 H new ATOM 473 N TYR A 30 9.958 -5.953 -2.187 1.00 0.00 N ATOM 474 CA TYR A 30 9.994 -7.268 -2.791 1.00 0.00 C ATOM 475 C TYR A 30 11.237 -7.398 -3.658 1.00 0.00 C ATOM 476 O TYR A 30 11.858 -8.459 -3.725 1.00 0.00 O ATOM 477 CB TYR A 30 8.738 -7.518 -3.625 1.00 0.00 C ATOM 478 CG TYR A 30 8.329 -8.972 -3.682 1.00 0.00 C ATOM 479 CD1 TYR A 30 8.920 -9.845 -4.589 1.00 0.00 C ATOM 480 CD2 TYR A 30 7.354 -9.474 -2.829 1.00 0.00 C ATOM 481 CE1 TYR A 30 8.550 -11.175 -4.643 1.00 0.00 C ATOM 482 CE2 TYR A 30 6.979 -10.804 -2.879 1.00 0.00 C ATOM 483 CZ TYR A 30 7.580 -11.649 -3.786 1.00 0.00 C ATOM 484 OH TYR A 30 7.210 -12.973 -3.837 1.00 0.00 O ATOM 0 H TYR A 30 10.068 -5.189 -2.853 1.00 0.00 H new ATOM 0 HA TYR A 30 10.027 -8.016 -1.999 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.916 -6.934 -3.212 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.908 -7.157 -4.639 1.00 0.00 H new ATOM 0 HD1 TYR A 30 9.680 -9.477 -5.262 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.882 -8.815 -2.116 1.00 0.00 H new ATOM 0 HE1 TYR A 30 9.019 -11.840 -5.353 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.218 -11.179 -2.210 1.00 0.00 H new ATOM 0 HH TYR A 30 6.516 -13.145 -3.167 1.00 0.00 H new ATOM 494 N PHE A 31 11.599 -6.298 -4.305 1.00 0.00 N ATOM 495 CA PHE A 31 12.771 -6.259 -5.155 1.00 0.00 C ATOM 496 C PHE A 31 13.947 -5.603 -4.430 1.00 0.00 C ATOM 497 O PHE A 31 15.075 -5.626 -4.921 1.00 0.00 O ATOM 498 CB PHE A 31 12.465 -5.502 -6.450 1.00 0.00 C ATOM 499 CG PHE A 31 12.112 -6.399 -7.600 1.00 0.00 C ATOM 500 CD1 PHE A 31 10.847 -6.958 -7.698 1.00 0.00 C ATOM 501 CD2 PHE A 31 13.043 -6.685 -8.586 1.00 0.00 C ATOM 502 CE1 PHE A 31 10.519 -7.784 -8.757 1.00 0.00 C ATOM 503 CE2 PHE A 31 12.721 -7.509 -9.646 1.00 0.00 C ATOM 504 CZ PHE A 31 11.458 -8.059 -9.732 1.00 0.00 C ATOM 0 H PHE A 31 11.089 -5.416 -4.253 1.00 0.00 H new ATOM 0 HA PHE A 31 13.046 -7.285 -5.401 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.640 -4.812 -6.272 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.332 -4.899 -6.722 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.109 -6.746 -6.938 1.00 0.00 H new ATOM 0 HD2 PHE A 31 14.033 -6.258 -8.524 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.530 -8.214 -8.822 1.00 0.00 H new ATOM 0 HE2 PHE A 31 13.457 -7.723 -10.407 1.00 0.00 H new ATOM 0 HZ PHE A 31 11.204 -8.704 -10.561 1.00 0.00 H new