USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 190 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 20 ASN : amide:sc= -0.0361 K(o=-0.036,f=-1.5!) USER MOD Single : A 27 GLN : amide:sc= -6.21! C(o=-6.2!,f=-9.5!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -12.7! C(o=-13!,f=-17!) USER MOD Single : A 33 GLN :FLIP amide:sc= -4.04! C(o=-9.4!,f=-4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 24.292 2.373 -3.784 1.00 0.00 N ATOM 326 CA ARG A 17 23.597 3.449 -4.468 1.00 0.00 C ATOM 327 C ARG A 17 22.313 3.813 -3.720 1.00 0.00 C ATOM 328 O ARG A 17 21.507 4.602 -4.210 1.00 0.00 O ATOM 329 CB ARG A 17 23.249 3.054 -5.904 1.00 0.00 C ATOM 330 CG ARG A 17 24.383 2.253 -6.543 1.00 0.00 C ATOM 331 CD ARG A 17 24.791 2.857 -7.889 1.00 0.00 C ATOM 332 NE ARG A 17 25.220 1.786 -8.816 1.00 0.00 N ATOM 333 CZ ARG A 17 24.370 0.968 -9.472 1.00 0.00 C ATOM 334 NH1 ARG A 17 23.037 1.092 -9.309 1.00 0.00 N ATOM 335 NH2 ARG A 17 24.863 0.044 -10.276 1.00 0.00 N ATOM 0 HA ARG A 17 24.263 4.311 -4.492 1.00 0.00 H new ATOM 0 HB2 ARG A 17 22.333 2.463 -5.910 1.00 0.00 H new ATOM 0 HB3 ARG A 17 23.054 3.950 -6.494 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.243 2.235 -5.873 1.00 0.00 H new ATOM 0 HG3 ARG A 17 24.068 1.219 -6.685 1.00 0.00 H new ATOM 0 HD2 ARG A 17 23.954 3.407 -8.319 1.00 0.00 H new ATOM 0 HD3 ARG A 17 25.602 3.571 -7.745 1.00 0.00 H new ATOM 0 HE ARG A 17 26.220 1.658 -8.969 1.00 0.00 H new ATOM 0 HH11 ARG A 17 22.664 1.808 -8.686 1.00 0.00 H new ATOM 0 HH12 ARG A 17 22.402 0.470 -9.809 1.00 0.00 H new ATOM 0 HH21 ARG A 17 25.872 -0.044 -10.394 1.00 0.00 H new ATOM 0 HH22 ARG A 17 24.234 -0.582 -10.779 1.00 0.00 H new ATOM 348 N VAL A 18 22.163 3.220 -2.545 1.00 0.00 N ATOM 349 CA VAL A 18 20.990 3.471 -1.724 1.00 0.00 C ATOM 350 C VAL A 18 20.753 4.980 -1.629 1.00 0.00 C ATOM 351 O VAL A 18 19.689 5.469 -2.005 1.00 0.00 O ATOM 352 CB VAL A 18 21.156 2.806 -0.356 1.00 0.00 C ATOM 353 CG1 VAL A 18 22.474 3.222 0.300 1.00 0.00 C ATOM 354 CG2 VAL A 18 19.967 3.120 0.554 1.00 0.00 C ATOM 0 H VAL A 18 22.834 2.566 -2.142 1.00 0.00 H new ATOM 0 HA VAL A 18 20.104 3.030 -2.180 1.00 0.00 H new ATOM 0 HB VAL A 18 21.185 1.727 -0.509 1.00 0.00 H new ATOM 0 HG11 VAL A 18 22.567 2.735 1.271 1.00 0.00 H new ATOM 0 HG12 VAL A 18 23.307 2.924 -0.336 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.488 4.304 0.434 1.00 0.00 H new ATOM 0 HG21 VAL A 18 20.110 2.635 1.520 1.00 0.00 H new ATOM 0 HG22 VAL A 18 19.893 4.198 0.696 1.00 0.00 H new ATOM 0 HG23 VAL A 18 19.050 2.751 0.095 1.00 0.00 H new ATOM 364 N PHE A 19 21.763 5.675 -1.127 1.00 0.00 N ATOM 365 CA PHE A 19 21.677 7.118 -0.979 1.00 0.00 C ATOM 366 C PHE A 19 21.261 7.780 -2.293 1.00 0.00 C ATOM 367 O PHE A 19 20.794 8.919 -2.298 1.00 0.00 O ATOM 368 CB PHE A 19 23.073 7.612 -0.593 1.00 0.00 C ATOM 369 CG PHE A 19 23.727 6.810 0.535 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.111 6.711 1.744 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.923 6.197 0.329 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.717 5.967 2.791 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.529 5.452 1.376 1.00 0.00 C ATOM 374 CZ PHE A 19 24.914 5.354 2.585 1.00 0.00 C ATOM 0 H PHE A 19 22.645 5.266 -0.818 1.00 0.00 H new ATOM 0 HA PHE A 19 20.932 7.371 -0.224 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.716 7.575 -1.472 1.00 0.00 H new ATOM 0 HB3 PHE A 19 23.007 8.657 -0.291 1.00 0.00 H new ATOM 0 HD1 PHE A 19 22.161 7.198 1.908 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.412 6.276 -0.631 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.228 5.888 3.751 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.478 4.963 1.212 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.376 4.790 3.382 1.00 0.00 H new ATOM 384 N ASN A 20 21.444 7.040 -3.377 1.00 0.00 N ATOM 385 CA ASN A 20 21.094 7.541 -4.694 1.00 0.00 C ATOM 386 C ASN A 20 19.571 7.551 -4.842 1.00 0.00 C ATOM 387 O ASN A 20 18.976 8.595 -5.106 1.00 0.00 O ATOM 388 CB ASN A 20 21.669 6.647 -5.794 1.00 0.00 C ATOM 389 CG ASN A 20 21.908 7.444 -7.079 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.566 8.610 -7.190 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.513 6.752 -8.040 1.00 0.00 N ATOM 0 H ASN A 20 21.831 6.096 -3.369 1.00 0.00 H new ATOM 0 HA ASN A 20 21.506 8.545 -4.793 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.606 6.205 -5.456 1.00 0.00 H new ATOM 0 HB3 ASN A 20 20.983 5.824 -5.994 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.717 7.195 -8.936 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.773 5.778 -7.881 1.00 0.00 H new ATOM 398 N ASP A 21 18.983 6.377 -4.667 1.00 0.00 N ATOM 399 CA ASP A 21 17.541 6.239 -4.778 1.00 0.00 C ATOM 400 C ASP A 21 16.880 6.802 -3.518 1.00 0.00 C ATOM 401 O ASP A 21 15.684 7.085 -3.514 1.00 0.00 O ATOM 402 CB ASP A 21 17.138 4.768 -4.905 1.00 0.00 C ATOM 403 CG ASP A 21 17.189 4.205 -6.327 1.00 0.00 C ATOM 404 OD1 ASP A 21 18.009 4.630 -7.154 1.00 0.00 O ATOM 405 OD2 ASP A 21 16.328 3.277 -6.577 1.00 0.00 O ATOM 0 H ASP A 21 19.479 5.513 -4.449 1.00 0.00 H new ATOM 0 HA ASP A 21 17.218 6.781 -5.667 1.00 0.00 H new ATOM 0 HB2 ASP A 21 17.793 4.171 -4.270 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.125 4.649 -4.519 1.00 0.00 H new ATOM 411 N ALA A 22 17.689 6.948 -2.478 1.00 0.00 N ATOM 412 CA ALA A 22 17.198 7.473 -1.216 1.00 0.00 C ATOM 413 C ALA A 22 16.835 8.948 -1.389 1.00 0.00 C ATOM 414 O ALA A 22 16.077 9.502 -0.594 1.00 0.00 O ATOM 415 CB ALA A 22 18.252 7.255 -0.128 1.00 0.00 C ATOM 0 H ALA A 22 18.681 6.712 -2.484 1.00 0.00 H new ATOM 0 HA ALA A 22 16.296 6.946 -0.906 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.884 7.649 0.819 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.453 6.189 -0.024 1.00 0.00 H new ATOM 0 HB3 ALA A 22 19.171 7.772 -0.403 1.00 0.00 H new ATOM 421 N ARG A 23 17.391 9.545 -2.433 1.00 0.00 N ATOM 422 CA ARG A 23 17.135 10.945 -2.721 1.00 0.00 C ATOM 423 C ARG A 23 15.983 11.080 -3.718 1.00 0.00 C ATOM 424 O ARG A 23 16.099 11.794 -4.714 1.00 0.00 O ATOM 425 CB ARG A 23 18.379 11.627 -3.293 1.00 0.00 C ATOM 426 CG ARG A 23 18.624 11.194 -4.740 1.00 0.00 C ATOM 427 CD ARG A 23 18.602 12.398 -5.684 1.00 0.00 C ATOM 428 NE ARG A 23 19.755 12.337 -6.611 1.00 0.00 N ATOM 429 CZ ARG A 23 20.016 13.263 -7.557 1.00 0.00 C ATOM 430 NH1 ARG A 23 19.206 14.333 -7.710 1.00 0.00 N ATOM 431 NH2 ARG A 23 21.073 13.107 -8.330 1.00 0.00 N ATOM 0 H ARG A 23 18.019 9.083 -3.091 1.00 0.00 H new ATOM 0 HA ARG A 23 16.867 11.432 -1.783 1.00 0.00 H new ATOM 0 HB2 ARG A 23 18.258 12.709 -3.249 1.00 0.00 H new ATOM 0 HB3 ARG A 23 19.248 11.378 -2.683 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.586 10.687 -4.814 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.862 10.476 -5.043 1.00 0.00 H new ATOM 0 HD2 ARG A 23 17.670 12.410 -6.250 1.00 0.00 H new ATOM 0 HD3 ARG A 23 18.637 13.323 -5.108 1.00 0.00 H new ATOM 0 HE ARG A 23 20.392 11.545 -6.529 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.390 14.445 -7.108 1.00 0.00 H new ATOM 0 HH12 ARG A 23 19.410 15.029 -8.427 1.00 0.00 H new ATOM 0 HH21 ARG A 23 21.679 12.296 -8.208 1.00 0.00 H new ATOM 0 HH22 ARG A 23 21.285 13.798 -9.050 1.00 0.00 H new ATOM 444 N ASP A 24 14.897 10.384 -3.418 1.00 0.00 N ATOM 445 CA ASP A 24 13.725 10.416 -4.276 1.00 0.00 C ATOM 446 C ASP A 24 12.482 10.682 -3.425 1.00 0.00 C ATOM 447 O ASP A 24 11.943 11.788 -3.435 1.00 0.00 O ATOM 448 CB ASP A 24 13.530 9.078 -4.993 1.00 0.00 C ATOM 449 CG ASP A 24 14.372 8.894 -6.257 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.542 8.487 -6.192 1.00 0.00 O ATOM 451 OD2 ASP A 24 13.773 9.191 -7.361 1.00 0.00 O ATOM 0 H ASP A 24 14.804 9.794 -2.591 1.00 0.00 H new ATOM 0 HA ASP A 24 13.870 11.203 -5.016 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.765 8.272 -4.297 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.478 8.974 -5.257 1.00 0.00 H new ATOM 457 N ILE A 25 12.063 9.650 -2.708 1.00 0.00 N ATOM 458 CA ILE A 25 10.894 9.757 -1.853 1.00 0.00 C ATOM 459 C ILE A 25 10.910 8.622 -0.828 1.00 0.00 C ATOM 460 O ILE A 25 11.037 8.864 0.371 1.00 0.00 O ATOM 461 CB ILE A 25 9.617 9.809 -2.694 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.221 11.254 -3.003 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.483 9.036 -2.018 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.568 11.621 -4.448 1.00 0.00 C ATOM 0 H ILE A 25 12.513 8.735 -2.702 1.00 0.00 H new ATOM 0 HA ILE A 25 10.917 10.692 -1.293 1.00 0.00 H new ATOM 0 HB ILE A 25 9.817 9.320 -3.647 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.152 11.385 -2.838 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.735 11.930 -2.319 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.587 9.089 -2.637 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.777 7.994 -1.893 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.276 9.474 -1.041 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.276 12.653 -4.641 1.00 0.00 H new ATOM 0 HD12 ILE A 25 10.641 11.512 -4.603 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.034 10.959 -5.130 1.00 0.00 H new ATOM 476 N ILE A 26 10.778 7.406 -1.339 1.00 0.00 N ATOM 477 CA ILE A 26 10.775 6.232 -0.483 1.00 0.00 C ATOM 478 C ILE A 26 11.784 5.214 -1.018 1.00 0.00 C ATOM 479 O ILE A 26 11.730 4.037 -0.666 1.00 0.00 O ATOM 480 CB ILE A 26 9.357 5.676 -0.340 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.456 6.657 0.412 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.373 4.294 0.318 1.00 0.00 C ATOM 483 CD1 ILE A 26 9.104 7.101 1.725 1.00 0.00 C ATOM 0 H ILE A 26 10.672 7.209 -2.334 1.00 0.00 H new ATOM 0 HA ILE A 26 11.092 6.496 0.526 1.00 0.00 H new ATOM 0 HB ILE A 26 8.937 5.553 -1.338 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.259 7.528 -0.213 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.494 6.188 0.618 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.352 3.922 0.408 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.958 3.607 -0.294 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.821 4.368 1.309 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.443 7.798 2.240 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.277 6.231 2.358 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.054 7.591 1.514 1.00 0.00 H new ATOM 495 N GLN A 27 12.682 5.704 -1.861 1.00 0.00 N ATOM 496 CA GLN A 27 13.701 4.852 -2.448 1.00 0.00 C ATOM 497 C GLN A 27 13.053 3.664 -3.162 1.00 0.00 C ATOM 498 O GLN A 27 13.700 2.643 -3.388 1.00 0.00 O ATOM 499 CB GLN A 27 14.696 4.377 -1.388 1.00 0.00 C ATOM 500 CG GLN A 27 15.605 3.278 -1.942 1.00 0.00 C ATOM 501 CD GLN A 27 16.984 3.320 -1.279 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.319 4.234 -0.544 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.761 2.284 -1.580 1.00 0.00 N ATOM 0 H GLN A 27 12.724 6.681 -2.151 1.00 0.00 H new ATOM 0 HA GLN A 27 14.255 5.436 -3.184 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.301 5.218 -1.049 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.155 4.003 -0.519 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.147 2.303 -1.774 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.712 3.399 -3.020 1.00 0.00 H new ATOM 0 HE21 GLN A 27 17.417 1.553 -2.203 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.701 2.220 -1.188 1.00 0.00 H new ATOM 512 N ARG A 28 11.783 3.839 -3.500 1.00 0.00 N ATOM 513 CA ARG A 28 11.041 2.794 -4.184 1.00 0.00 C ATOM 514 C ARG A 28 9.736 3.355 -4.752 1.00 0.00 C ATOM 515 O ARG A 28 9.673 3.723 -5.924 1.00 0.00 O ATOM 516 CB ARG A 28 10.720 1.636 -3.237 1.00 0.00 C ATOM 517 CG ARG A 28 9.426 0.932 -3.650 1.00 0.00 C ATOM 518 CD ARG A 28 9.517 -0.574 -3.399 1.00 0.00 C ATOM 519 NE ARG A 28 8.294 -1.246 -3.893 1.00 0.00 N ATOM 520 CZ ARG A 28 8.104 -1.626 -5.174 1.00 0.00 C ATOM 521 NH1 ARG A 28 9.058 -1.403 -6.103 1.00 0.00 N ATOM 522 NH2 ARG A 28 6.972 -2.217 -5.506 1.00 0.00 N ATOM 0 H ARG A 28 11.250 4.688 -3.313 1.00 0.00 H new ATOM 0 HA ARG A 28 11.665 2.422 -4.996 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.543 0.922 -3.238 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.625 2.011 -2.218 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.587 1.347 -3.091 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.228 1.117 -4.706 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.394 -0.982 -3.902 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.642 -0.766 -2.333 1.00 0.00 H new ATOM 0 HE ARG A 28 7.548 -1.434 -3.223 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.930 -0.944 -5.839 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.907 -1.693 -7.069 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.256 -2.381 -4.799 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.813 -2.510 -6.470 1.00 0.00 H new ATOM 535 N MET A 29 8.727 3.403 -3.895 1.00 0.00 N ATOM 536 CA MET A 29 7.427 3.914 -4.296 1.00 0.00 C ATOM 537 C MET A 29 7.572 5.201 -5.111 1.00 0.00 C ATOM 538 O MET A 29 6.616 5.649 -5.743 1.00 0.00 O ATOM 539 CB MET A 29 6.580 4.189 -3.052 1.00 0.00 C ATOM 540 CG MET A 29 7.201 3.543 -1.812 1.00 0.00 C ATOM 541 SD MET A 29 6.089 3.692 -0.424 1.00 0.00 S ATOM 542 CE MET A 29 6.149 2.022 0.202 1.00 0.00 C ATOM 0 H MET A 29 8.783 3.096 -2.924 1.00 0.00 H new ATOM 0 HA MET A 29 6.939 3.165 -4.919 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.490 5.265 -2.900 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.572 3.803 -3.201 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.413 2.492 -2.007 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.152 4.022 -1.580 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.505 1.938 1.077 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.805 1.332 -0.569 1.00 0.00 H new ATOM 0 HE3 MET A 29 7.173 1.774 0.480 1.00 0.00 H new ATOM 552 N HIS A 30 8.773 5.758 -5.070 1.00 0.00 N ATOM 553 CA HIS A 30 9.054 6.984 -5.797 1.00 0.00 C ATOM 554 C HIS A 30 9.090 6.694 -7.298 1.00 0.00 C ATOM 555 O HIS A 30 8.812 7.575 -8.111 1.00 0.00 O ATOM 556 CB HIS A 30 10.343 7.633 -5.287 1.00 0.00 C ATOM 557 CG HIS A 30 11.602 6.923 -5.722 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.396 6.203 -4.847 1.00 0.00 N ATOM 559 CD2 HIS A 30 12.195 6.828 -6.947 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.419 5.703 -5.526 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.293 6.092 -6.827 1.00 0.00 N ATOM 0 H HIS A 30 9.563 5.383 -4.545 1.00 0.00 H new ATOM 0 HA HIS A 30 8.257 7.707 -5.622 1.00 0.00 H new ATOM 0 HB2 HIS A 30 10.381 8.665 -5.636 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.315 7.666 -4.198 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.832 7.276 -7.860 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.213 5.094 -5.120 1.00 0.00 H new ATOM 0 HE2 HIS A 30 13.936 5.856 -7.583 1.00 0.00 H new ATOM 569 N LEU A 31 9.435 5.456 -7.621 1.00 0.00 N ATOM 570 CA LEU A 31 9.510 5.040 -9.011 1.00 0.00 C ATOM 571 C LEU A 31 8.119 4.616 -9.489 1.00 0.00 C ATOM 572 O LEU A 31 7.122 4.888 -8.823 1.00 0.00 O ATOM 573 CB LEU A 31 10.576 3.956 -9.189 1.00 0.00 C ATOM 574 CG LEU A 31 12.004 4.453 -9.426 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.892 3.331 -9.967 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.012 5.681 -10.341 1.00 0.00 C ATOM 0 H LEU A 31 9.665 4.728 -6.944 1.00 0.00 H new ATOM 0 HA LEU A 31 9.824 5.873 -9.640 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.575 3.324 -8.301 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.288 3.325 -10.030 1.00 0.00 H new ATOM 0 HG LEU A 31 12.422 4.761 -8.468 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.901 3.711 -10.127 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.922 2.512 -9.248 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.487 2.970 -10.912 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.038 6.014 -10.494 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.568 5.421 -11.302 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.435 6.482 -9.879 1.00 0.00 H new ATOM 588 N ARG A 32 8.098 3.958 -10.638 1.00 0.00 N ATOM 589 CA ARG A 32 6.845 3.495 -11.212 1.00 0.00 C ATOM 590 C ARG A 32 7.107 2.749 -12.523 1.00 0.00 C ATOM 591 O ARG A 32 6.219 2.642 -13.368 1.00 0.00 O ATOM 592 CB ARG A 32 5.896 4.665 -11.480 1.00 0.00 C ATOM 593 CG ARG A 32 4.440 4.248 -11.268 1.00 0.00 C ATOM 594 CD ARG A 32 3.900 4.795 -9.945 1.00 0.00 C ATOM 595 NE ARG A 32 3.512 6.215 -10.104 1.00 0.00 N ATOM 596 CZ ARG A 32 2.587 6.837 -9.343 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.946 6.168 -8.361 1.00 0.00 N ATOM 598 NH2 ARG A 32 2.318 8.109 -9.573 1.00 0.00 N ATOM 0 H ARG A 32 8.928 3.734 -11.187 1.00 0.00 H new ATOM 0 HA ARG A 32 6.379 2.822 -10.493 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.140 5.495 -10.818 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.031 5.021 -12.501 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.829 4.614 -12.093 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.365 3.161 -11.274 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.039 4.208 -9.624 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.658 4.702 -9.167 1.00 0.00 H new ATOM 0 HE ARG A 32 3.973 6.757 -10.835 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.160 5.185 -8.190 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.248 6.645 -7.790 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.807 8.607 -10.317 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.622 8.593 -9.007 1.00 0.00 H new ATOM 611 N GLN A 33 8.328 2.253 -12.651 1.00 0.00 N ATOM 612 CA GLN A 33 8.717 1.520 -13.844 1.00 0.00 C ATOM 613 C GLN A 33 8.091 0.123 -13.837 1.00 0.00 C ATOM 614 O GLN A 33 8.202 -0.615 -14.814 1.00 0.00 O ATOM 615 CB GLN A 33 10.240 1.438 -13.965 1.00 0.00 C ATOM 616 CG GLN A 33 10.806 2.692 -14.632 1.00 0.00 C ATOM 617 CD GLN A 33 11.014 3.811 -13.609 1.00 0.00 C ATOM 618 OE1 GLN A 33 9.905 4.172 -12.969 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 12.109 4.314 -13.414 1.00 0.00 N flip ATOM 0 H GLN A 33 9.062 2.344 -11.948 1.00 0.00 H new ATOM 0 HA GLN A 33 8.345 2.059 -14.715 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.681 1.318 -12.975 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.515 0.557 -14.546 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.754 2.455 -15.115 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.126 3.031 -15.414 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.920 3.990 -13.940 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.213 5.059 -12.725 1.00 0.00 H new ATOM 628 N TYR A 34 7.448 -0.195 -12.724 1.00 0.00 N ATOM 629 CA TYR A 34 6.804 -1.491 -12.576 1.00 0.00 C ATOM 630 C TYR A 34 5.552 -1.583 -13.450 1.00 0.00 C ATOM 631 O TYR A 34 4.950 -2.649 -13.569 1.00 0.00 O ATOM 632 CB TYR A 34 6.394 -1.592 -11.106 1.00 0.00 C ATOM 633 CG TYR A 34 5.115 -0.826 -10.762 1.00 0.00 C ATOM 634 CD1 TYR A 34 3.882 -1.393 -11.010 1.00 0.00 C ATOM 635 CD2 TYR A 34 5.196 0.434 -10.204 1.00 0.00 C ATOM 636 CE1 TYR A 34 2.678 -0.671 -10.687 1.00 0.00 C ATOM 637 CE2 TYR A 34 3.992 1.156 -9.880 1.00 0.00 C ATOM 638 CZ TYR A 34 2.793 0.568 -10.137 1.00 0.00 C ATOM 639 OH TYR A 34 1.657 1.250 -9.832 1.00 0.00 O ATOM 0 H TYR A 34 7.358 0.421 -11.916 1.00 0.00 H new ATOM 0 HA TYR A 34 7.479 -2.292 -12.878 1.00 0.00 H new ATOM 0 HB2 TYR A 34 6.256 -2.642 -10.849 1.00 0.00 H new ATOM 0 HB3 TYR A 34 7.208 -1.216 -10.486 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.819 -2.379 -11.447 1.00 0.00 H new ATOM 0 HD2 TYR A 34 6.161 0.878 -10.010 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.707 -1.103 -10.877 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.041 2.142 -9.443 1.00 0.00 H new ATOM 0 HH TYR A 34 1.891 2.119 -9.445 1.00 0.00 H new ATOM 649 N GLU A 35 5.196 -0.451 -14.041 1.00 0.00 N ATOM 650 CA GLU A 35 4.027 -0.391 -14.901 1.00 0.00 C ATOM 651 C GLU A 35 4.340 -1.006 -16.267 1.00 0.00 C ATOM 652 O GLU A 35 5.505 -1.179 -16.621 1.00 0.00 O ATOM 653 CB GLU A 35 3.529 1.048 -15.048 1.00 0.00 C ATOM 654 CG GLU A 35 2.032 1.143 -14.741 1.00 0.00 C ATOM 655 CD GLU A 35 1.597 2.602 -14.586 1.00 0.00 C ATOM 656 OE1 GLU A 35 2.040 3.467 -15.355 1.00 0.00 O ATOM 657 OE2 GLU A 35 0.768 2.823 -13.623 1.00 0.00 O ATOM 0 H GLU A 35 5.697 0.432 -13.941 1.00 0.00 H new ATOM 0 HA GLU A 35 3.229 -0.972 -14.438 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.085 1.700 -14.374 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.719 1.401 -16.061 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.462 0.673 -15.542 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.809 0.594 -13.826 1.00 0.00 H new ATOM 665 N LEU A 36 3.280 -1.317 -16.997 1.00 0.00 N ATOM 666 CA LEU A 36 3.427 -1.908 -18.317 1.00 0.00 C ATOM 667 C LEU A 36 3.829 -3.378 -18.170 1.00 0.00 C ATOM 668 O LEU A 36 3.372 -4.229 -18.931 1.00 0.00 O ATOM 669 CB LEU A 36 4.398 -1.087 -19.167 1.00 0.00 C ATOM 670 CG LEU A 36 5.384 -1.887 -20.020 1.00 0.00 C ATOM 671 CD1 LEU A 36 6.539 -2.420 -19.169 1.00 0.00 C ATOM 672 CD2 LEU A 36 4.669 -3.005 -20.781 1.00 0.00 C ATOM 0 H LEU A 36 2.315 -1.171 -16.700 1.00 0.00 H new ATOM 0 HA LEU A 36 2.477 -1.888 -18.852 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.817 -0.443 -19.827 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.967 -0.435 -18.505 1.00 0.00 H new ATOM 0 HG LEU A 36 5.815 -1.216 -20.763 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.225 -2.985 -19.800 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.070 -1.585 -18.712 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.145 -3.070 -18.388 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.393 -3.558 -21.380 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.192 -3.681 -20.071 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.912 -2.573 -21.435 1.00 0.00 H new ATOM 684 N LEU A 37 4.681 -3.629 -17.187 1.00 0.00 N ATOM 685 CA LEU A 37 5.151 -4.981 -16.931 1.00 0.00 C ATOM 686 C LEU A 37 3.956 -5.937 -16.920 1.00 0.00 C ATOM 687 O LEU A 37 4.065 -7.077 -17.371 1.00 0.00 O ATOM 688 CB LEU A 37 5.985 -5.025 -15.649 1.00 0.00 C ATOM 689 CG LEU A 37 7.472 -5.338 -15.828 1.00 0.00 C ATOM 690 CD1 LEU A 37 8.180 -5.424 -14.474 1.00 0.00 C ATOM 691 CD2 LEU A 37 7.669 -6.608 -16.659 1.00 0.00 C ATOM 0 H LEU A 37 5.058 -2.920 -16.558 1.00 0.00 H new ATOM 0 HA LEU A 37 5.817 -5.310 -17.728 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.894 -4.062 -15.147 1.00 0.00 H new ATOM 0 HB3 LEU A 37 5.554 -5.773 -14.984 1.00 0.00 H new ATOM 0 HG LEU A 37 7.930 -4.518 -16.380 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.236 -5.647 -14.629 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.083 -4.472 -13.952 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.726 -6.214 -13.876 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.735 -6.808 -16.771 1.00 0.00 H new ATOM 0 HD22 LEU A 37 7.193 -7.450 -16.156 1.00 0.00 H new ATOM 0 HD23 LEU A 37 7.220 -6.472 -17.643 1.00 0.00 H new